FMO DATABASE

FMODB ID: MZK6Z

Calculation Name: 2C9A-A-Xray549

Preferred Name: Receptor-type tyrosine-protein phosphatase mu

Target Type: SINGLE PROTEIN

Ligand Name: 2-acetamido-2-deoxy-beta-d-glucopyranose | alpha-d-mannopyranose | alpha-l-fucopyranose

Ligand 3-letter code: NAG | MAN | FUC

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 2C9A

Chain ID: A

ChEMBL ID: CHEMBL4661

UniProt ID: P28827

Base Structure: X-ray

Registration Date: 2025-10-11

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	OptH
Protonation	MOE:Protonate 3D
Complement	ac.sh, 23 2024 Oct
Water	No
Procedure	Manual calculation
Remarks

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	256
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-3339292.611336
FMO2-HF: Nuclear repulsion	3237658.159682
FMO2-HF: Total energy	-101634.451654
FMO2-MP2: Total energy	-101930.29338

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:21:GLU)

Summations of interaction energy for fragment #1(A:21:GLU)

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.
11.105	16.314	1.728	-2.327	-4.609	0.008

Interaction energy analysis for fragmet #1(A:21:GLU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.100 / q_NPA : -0.055

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	23	PHE	0	0.067	0.040	2.710	-6.926	-2.042	1.732	-2.324	-4.292	0.008
4	A	24	SER	0	0.029	0.012	5.220	-1.171	-1.168	-0.001	-0.001	0.000	0.000
7	A	27	CYS	0	-0.113	-0.061	4.755	5.182	5.371	-0.002	-0.001	-0.186	0.000
15	A	35	THR	0	-0.002	-0.010	5.085	2.914	3.047	-0.001	-0.001	-0.131	0.000
5	A	25	GLY	0	0.035	0.016	8.364	-0.287	-0.287	0.000	0.000	0.000	0.000
6	A	26	GLY	0	-0.017	0.008	10.372	0.062	0.062	0.000	0.000	0.000	0.000
8	A	28	LEU	0	0.061	0.021	12.244	-0.602	-0.602	0.000	0.000	0.000	0.000
9	A	29	PHE	0	-0.012	-0.011	13.286	-0.179	-0.179	0.000	0.000	0.000	0.000
10	A	30	ASP	-1	-0.843	-0.892	14.126	3.098	3.098	0.000	0.000	0.000	0.000
11	A	31	GLU	-1	-0.919	-0.950	9.351	7.252	7.252	0.000	0.000	0.000	0.000
12	A	32	PRO	0	0.015	0.008	10.271	-0.580	-0.580	0.000	0.000	0.000	0.000
13	A	33	TYR	0	0.078	0.033	9.495	1.652	1.652	0.000	0.000	0.000	0.000
14	A	34	SER	0	-0.031	-0.007	8.339	0.333	0.333	0.000	0.000	0.000	0.000
16	A	37	GLY	0	0.036	0.009	6.110	-2.580	-2.580	0.000	0.000	0.000	0.000
17	A	38	TYR	0	-0.086	-0.073	6.611	-2.494	-2.494	0.000	0.000	0.000	0.000
18	A	39	SER	0	-0.014	-0.014	10.472	0.589	0.589	0.000	0.000	0.000	0.000
19	A	40	GLN	0	0.019	-0.002	12.900	-0.516	-0.516	0.000	0.000	0.000	0.000
20	A	41	SER	0	-0.102	-0.067	16.720	-0.149	-0.149	0.000	0.000	0.000	0.000
21	A	42	GLU	-1	-0.830	-0.908	19.644	1.583	1.583	0.000	0.000	0.000	0.000
22	A	43	GLY	0	-0.068	-0.031	22.042	-0.108	-0.108	0.000	0.000	0.000	0.000
23	A	44	ASP	-1	-0.838	-0.910	23.173	0.853	0.853	0.000	0.000	0.000	0.000
24	A	45	ASP	-1	-0.803	-0.884	25.907	0.643	0.643	0.000	0.000	0.000	0.000
25	A	46	PHE	0	-0.091	-0.050	25.093	0.037	0.037	0.000	0.000	0.000	0.000
26	A	47	ASN	0	-0.009	-0.003	19.849	0.110	0.110	0.000	0.000	0.000	0.000
27	A	48	TRP	0	-0.089	-0.067	19.043	-0.064	-0.064	0.000	0.000	0.000	0.000
28	A	49	GLU	-1	-0.913	-0.954	19.581	1.968	1.968	0.000	0.000	0.000	0.000
29	A	50	GLN	0	-0.019	-0.036	13.506	0.253	0.253	0.000	0.000	0.000	0.000
30	A	51	VAL	0	-0.030	-0.006	18.623	-0.026	-0.026	0.000	0.000	0.000	0.000
31	A	52	ASN	0	0.107	0.038	18.287	-0.127	-0.127	0.000	0.000	0.000	0.000
32	A	53	THR	0	0.020	0.019	21.114	-0.033	-0.033	0.000	0.000	0.000	0.000
33	A	54	LEU	0	-0.022	-0.008	22.900	-0.154	-0.154	0.000	0.000	0.000	0.000
34	A	55	THR	0	-0.081	-0.033	20.039	0.001	0.001	0.000	0.000	0.000	0.000
35	A	56	LYS	1	0.939	0.965	23.447	-1.795	-1.795	0.000	0.000	0.000	0.000
36	A	57	PRO	0	0.010	0.010	25.730	-0.022	-0.022	0.000	0.000	0.000	0.000
37	A	58	THR	0	-0.001	-0.015	28.488	-0.036	-0.036	0.000	0.000	0.000	0.000
38	A	59	SER	0	0.004	0.007	30.895	0.004	0.004	0.000	0.000	0.000	0.000
39	A	60	ASP	-1	-0.816	-0.885	32.143	0.882	0.882	0.000	0.000	0.000	0.000
40	A	61	PRO	0	0.008	-0.003	33.238	0.033	0.033	0.000	0.000	0.000	0.000
41	A	62	TRP	0	-0.048	-0.021	33.715	-0.028	-0.028	0.000	0.000	0.000	0.000
42	A	63	MET	0	0.011	0.036	27.761	0.036	0.036	0.000	0.000	0.000	0.000
43	A	64	PRO	0	-0.012	0.016	25.737	-0.045	-0.045	0.000	0.000	0.000	0.000
44	A	65	SER	0	-0.030	-0.031	26.681	0.023	0.023	0.000	0.000	0.000	0.000
45	A	66	GLY	0	0.029	0.008	22.995	-0.021	-0.021	0.000	0.000	0.000	0.000
46	A	67	SER	0	-0.031	-0.029	17.561	-0.126	-0.126	0.000	0.000	0.000	0.000
47	A	68	PHE	0	-0.006	-0.022	19.042	-0.155	-0.155	0.000	0.000	0.000	0.000
48	A	69	MET	0	-0.035	0.019	16.268	0.291	0.291	0.000	0.000	0.000	0.000
49	A	70	LEU	0	-0.038	-0.030	19.214	-0.249	-0.249	0.000	0.000	0.000	0.000
50	A	71	VAL	0	0.023	0.016	22.783	0.043	0.043	0.000	0.000	0.000	0.000
51	A	72	ASN	0	0.042	0.019	25.330	-0.159	-0.159	0.000	0.000	0.000	0.000
52	A	73	ALA	0	0.061	0.023	28.348	0.004	0.004	0.000	0.000	0.000	0.000
53	A	74	SER	0	-0.043	-0.025	31.292	-0.091	-0.091	0.000	0.000	0.000	0.000
54	A	75	GLY	0	-0.008	-0.005	32.805	0.042	0.042	0.000	0.000	0.000	0.000
55	A	76	ARG	1	0.884	0.956	26.694	-1.114	-1.114	0.000	0.000	0.000	0.000
56	A	77	PRO	0	0.031	0.022	33.631	-0.028	-0.028	0.000	0.000	0.000	0.000
57	A	78	GLU	-1	-0.899	-0.956	34.398	0.422	0.422	0.000	0.000	0.000	0.000
58	A	79	GLY	0	0.026	0.025	33.759	0.003	0.003	0.000	0.000	0.000	0.000
59	A	80	GLN	0	-0.097	-0.043	30.257	0.022	0.022	0.000	0.000	0.000	0.000
60	A	81	ARG	1	0.866	0.912	26.259	-0.378	-0.378	0.000	0.000	0.000	0.000
61	A	82	ALA	0	0.089	0.059	22.920	0.040	0.040	0.000	0.000	0.000	0.000
62	A	83	HIS	1	0.796	0.906	19.973	-0.651	-0.651	0.000	0.000	0.000	0.000
63	A	84	LEU	0	0.037	0.033	14.722	0.164	0.164	0.000	0.000	0.000	0.000
64	A	85	LEU	0	-0.051	-0.036	14.046	-0.348	-0.348	0.000	0.000	0.000	0.000
65	A	86	LEU	0	0.010	0.016	12.053	0.511	0.511	0.000	0.000	0.000	0.000
66	A	87	PRO	0	0.003	0.020	7.401	-0.590	-0.590	0.000	0.000	0.000	0.000
67	A	88	GLN	0	-0.058	-0.050	9.463	0.193	0.193	0.000	0.000	0.000	0.000
68	A	89	LEU	0	0.029	0.037	10.111	-1.067	-1.067	0.000	0.000	0.000	0.000
69	A	90	LYS	1	0.891	0.931	10.812	5.821	5.821	0.000	0.000	0.000	0.000
70	A	91	GLU	-1	-0.848	-0.914	11.976	-3.419	-3.419	0.000	0.000	0.000	0.000
71	A	92	ASN	0	-0.016	-0.017	13.523	0.195	0.195	0.000	0.000	0.000	0.000
72	A	93	ASP	-1	-0.872	-0.923	16.682	-1.727	-1.727	0.000	0.000	0.000	0.000
73	A	94	THR	0	-0.061	-0.038	19.022	0.062	0.062	0.000	0.000	0.000	0.000
74	A	95	HIS	0	-0.023	0.013	16.970	0.131	0.131	0.000	0.000	0.000	0.000
75	A	96	CYS	0	-0.087	0.016	19.085	0.118	0.118	0.000	0.000	0.000	0.000
76	A	97	ILE	0	0.044	0.026	15.891	0.067	0.067	0.000	0.000	0.000	0.000
77	A	98	ASP	-1	-0.864	-0.936	18.477	0.784	0.784	0.000	0.000	0.000	0.000
78	A	99	PHE	0	0.032	0.015	18.828	0.191	0.191	0.000	0.000	0.000	0.000
79	A	100	HIS	0	-0.046	-0.047	20.539	-0.319	-0.319	0.000	0.000	0.000	0.000
80	A	101	TYR	0	0.051	0.003	22.330	0.107	0.107	0.000	0.000	0.000	0.000
81	A	102	PHE	0	0.045	0.022	24.954	-0.094	-0.094	0.000	0.000	0.000	0.000
82	A	103	VAL	0	-0.004	-0.001	27.454	0.050	0.050	0.000	0.000	0.000	0.000
83	A	104	SER	0	-0.056	-0.040	30.230	-0.055	-0.055	0.000	0.000	0.000	0.000
84	A	105	SER	0	0.059	0.004	32.964	0.021	0.021	0.000	0.000	0.000	0.000
85	A	106	LYS	1	0.926	0.978	35.695	-0.587	-0.587	0.000	0.000	0.000	0.000
86	A	107	SER	0	-0.043	-0.022	38.481	-0.041	-0.041	0.000	0.000	0.000	0.000
87	A	108	ASN	0	-0.016	-0.021	39.318	0.017	0.017	0.000	0.000	0.000	0.000
88	A	109	SER	0	0.024	0.021	39.735	-0.033	-0.033	0.000	0.000	0.000	0.000
89	A	110	PRO	0	0.062	0.047	35.118	0.041	0.041	0.000	0.000	0.000	0.000
90	A	111	PRO	0	0.018	0.037	31.605	-0.024	-0.024	0.000	0.000	0.000	0.000
91	A	112	GLY	0	0.016	-0.003	31.422	0.015	0.015	0.000	0.000	0.000	0.000
92	A	113	LEU	0	-0.034	0.008	30.626	-0.008	-0.008	0.000	0.000	0.000	0.000
93	A	114	LEU	0	0.019	0.009	23.516	0.064	0.064	0.000	0.000	0.000	0.000
94	A	115	ASN	0	-0.050	-0.044	26.260	-0.097	-0.097	0.000	0.000	0.000	0.000
95	A	116	VAL	0	0.028	0.010	20.917	0.093	0.093	0.000	0.000	0.000	0.000
96	A	117	TYR	0	-0.052	-0.053	21.975	-0.134	-0.134	0.000	0.000	0.000	0.000
97	A	118	VAL	0	-0.008	-0.012	19.315	0.038	0.038	0.000	0.000	0.000	0.000
98	A	119	LYS	1	0.870	0.969	17.665	0.499	0.499	0.000	0.000	0.000	0.000
99	A	120	VAL	0	0.032	-0.004	18.754	-0.107	-0.107	0.000	0.000	0.000	0.000
100	A	121	ASN	0	-0.027	-0.039	17.608	-0.082	-0.082	0.000	0.000	0.000	0.000
101	A	122	ASN	0	0.007	-0.005	15.819	0.208	0.208	0.000	0.000	0.000	0.000
102	A	123	GLY	0	0.011	0.039	18.391	0.140	0.140	0.000	0.000	0.000	0.000
103	A	124	PRO	0	0.040	-0.002	21.967	0.082	0.082	0.000	0.000	0.000	0.000
104	A	125	LEU	0	-0.037	-0.011	21.896	-0.054	-0.054	0.000	0.000	0.000	0.000
105	A	126	GLY	0	0.009	0.013	24.009	-0.001	-0.001	0.000	0.000	0.000	0.000
106	A	127	ASN	0	0.005	-0.007	27.073	0.084	0.084	0.000	0.000	0.000	0.000
107	A	128	PRO	0	-0.018	-0.007	26.100	-0.045	-0.045	0.000	0.000	0.000	0.000
108	A	129	ILE	0	-0.052	-0.021	22.534	-0.047	-0.047	0.000	0.000	0.000	0.000
109	A	130	TRP	0	-0.008	-0.005	25.343	-0.015	-0.015	0.000	0.000	0.000	0.000
110	A	131	ASN	0	-0.007	-0.005	26.788	0.039	0.039	0.000	0.000	0.000	0.000
111	A	132	ILE	0	0.023	0.029	28.675	-0.034	-0.034	0.000	0.000	0.000	0.000
112	A	133	SER	0	0.020	-0.005	31.115	0.029	0.029	0.000	0.000	0.000	0.000
113	A	134	GLY	0	0.040	0.021	31.782	0.006	0.006	0.000	0.000	0.000	0.000
114	A	135	ASP	-1	-0.900	-0.964	32.744	0.484	0.484	0.000	0.000	0.000	0.000
115	A	136	PRO	0	-0.016	0.009	34.141	0.041	0.041	0.000	0.000	0.000	0.000
116	A	137	THR	0	0.001	-0.009	33.999	0.017	0.017	0.000	0.000	0.000	0.000
117	A	138	ARG	1	0.875	0.939	32.213	-0.740	-0.740	0.000	0.000	0.000	0.000
118	A	139	THR	0	-0.027	-0.009	31.729	0.009	0.009	0.000	0.000	0.000	0.000
119	A	140	TRP	0	-0.018	-0.002	23.284	-0.003	-0.003	0.000	0.000	0.000	0.000
120	A	141	ASN	0	-0.016	0.007	27.590	-0.121	-0.121	0.000	0.000	0.000	0.000
121	A	142	ARG	1	0.724	0.840	20.835	-1.070	-1.070	0.000	0.000	0.000	0.000
122	A	143	ALA	0	0.000	0.015	24.343	-0.079	-0.079	0.000	0.000	0.000	0.000
123	A	144	GLU	-1	-0.748	-0.854	22.847	0.193	0.193	0.000	0.000	0.000	0.000
124	A	145	LEU	0	0.000	-0.002	19.211	-0.047	-0.047	0.000	0.000	0.000	0.000
125	A	146	ALA	0	0.030	-0.004	21.197	-0.062	-0.062	0.000	0.000	0.000	0.000
126	A	147	ILE	0	-0.008	0.000	19.521	-0.006	-0.006	0.000	0.000	0.000	0.000
127	A	148	SER	0	-0.017	-0.016	20.983	-0.131	-0.131	0.000	0.000	0.000	0.000
128	A	149	THR	0	-0.100	-0.064	18.554	-0.010	-0.010	0.000	0.000	0.000	0.000
129	A	150	PHE	0	0.008	0.012	17.600	0.051	0.051	0.000	0.000	0.000	0.000
130	A	151	TRP	0	0.056	0.039	11.992	0.270	0.270	0.000	0.000	0.000	0.000
131	A	152	PRO	0	-0.037	-0.015	14.918	0.291	0.291	0.000	0.000	0.000	0.000
132	A	153	ASN	0	-0.064	-0.037	15.133	-0.183	-0.183	0.000	0.000	0.000	0.000
133	A	154	PHE	0	0.007	-0.006	13.588	-0.398	-0.398	0.000	0.000	0.000	0.000
134	A	155	TYR	0	-0.022	-0.048	15.065	0.388	0.388	0.000	0.000	0.000	0.000
135	A	156	GLN	0	-0.015	-0.006	12.941	-0.369	-0.369	0.000	0.000	0.000	0.000
136	A	157	VAL	0	0.033	0.019	15.263	0.022	0.022	0.000	0.000	0.000	0.000
137	A	158	ILE	0	-0.023	-0.013	16.101	0.174	0.174	0.000	0.000	0.000	0.000
138	A	159	PHE	0	0.044	0.026	16.759	-0.152	-0.152	0.000	0.000	0.000	0.000
139	A	160	GLU	-1	-0.800	-0.887	20.603	0.458	0.458	0.000	0.000	0.000	0.000
140	A	161	VAL	0	0.015	0.024	23.660	-0.058	-0.058	0.000	0.000	0.000	0.000
141	A	162	ILE	0	-0.024	-0.008	26.404	-0.016	-0.016	0.000	0.000	0.000	0.000
142	A	163	THR	0	-0.022	-0.032	29.716	-0.009	-0.009	0.000	0.000	0.000	0.000
143	A	164	SER	0	-0.017	-0.050	32.078	-0.042	-0.042	0.000	0.000	0.000	0.000
144	A	165	GLY	0	0.001	0.013	35.085	-0.040	-0.040	0.000	0.000	0.000	0.000
145	A	166	HIS	0	-0.042	-0.012	36.443	0.006	0.006	0.000	0.000	0.000	0.000
146	A	167	GLN	0	0.011	-0.003	34.960	0.002	0.002	0.000	0.000	0.000	0.000
147	A	168	GLY	0	0.008	-0.011	33.242	-0.038	-0.038	0.000	0.000	0.000	0.000
148	A	169	TYR	0	-0.075	-0.052	28.235	0.070	0.070	0.000	0.000	0.000	0.000
149	A	170	LEU	0	-0.005	0.002	26.537	-0.074	-0.074	0.000	0.000	0.000	0.000
150	A	171	ALA	0	0.005	0.005	23.451	0.102	0.102	0.000	0.000	0.000	0.000
151	A	172	ILE	0	-0.014	-0.013	18.949	-0.167	-0.167	0.000	0.000	0.000	0.000
152	A	173	ASP	-1	-0.778	-0.877	19.488	1.776	1.776	0.000	0.000	0.000	0.000
153	A	174	GLU	-1	-0.777	-0.862	16.997	1.765	1.765	0.000	0.000	0.000	0.000
154	A	175	VAL	0	-0.019	-0.017	14.903	-0.391	-0.391	0.000	0.000	0.000	0.000
155	A	176	LYS	1	0.812	0.925	15.021	-0.772	-0.772	0.000	0.000	0.000	0.000
156	A	177	VAL	0	0.027	0.010	13.221	-0.239	-0.239	0.000	0.000	0.000	0.000
157	A	178	LEU	0	-0.017	-0.006	15.141	0.041	0.041	0.000	0.000	0.000	0.000
158	A	179	GLY	0	0.067	0.036	17.490	-0.163	-0.163	0.000	0.000	0.000	0.000
159	A	180	HIS	1	0.837	0.896	18.372	0.082	0.082	0.000	0.000	0.000	0.000
160	A	181	PRO	0	0.030	0.011	21.731	0.036	0.036	0.000	0.000	0.000	0.000
161	A	183	THR	0	-0.069	-0.069	25.021	-0.014	-0.014	0.000	0.000	0.000	0.000
162	A	184	ARG	1	0.892	0.945	26.753	-0.356	-0.356	0.000	0.000	0.000	0.000
163	A	185	THR	0	0.008	0.016	26.772	0.009	0.009	0.000	0.000	0.000	0.000
164	A	186	PRO	0	-0.051	-0.003	27.986	-0.040	-0.040	0.000	0.000	0.000	0.000
165	A	187	HIS	0	0.068	0.025	25.871	0.056	0.056	0.000	0.000	0.000	0.000
166	A	188	PHE	0	-0.017	-0.016	27.552	0.004	0.004	0.000	0.000	0.000	0.000
167	A	189	LEU	0	-0.040	-0.022	27.623	-0.073	-0.073	0.000	0.000	0.000	0.000
168	A	190	ARG	1	0.940	0.970	25.057	1.173	1.173	0.000	0.000	0.000	0.000
169	A	191	ILE	0	0.028	0.020	28.674	0.035	0.035	0.000	0.000	0.000	0.000
170	A	192	GLN	0	-0.002	-0.009	30.271	-0.093	-0.093	0.000	0.000	0.000	0.000
171	A	193	ASN	0	0.007	-0.005	31.452	0.036	0.036	0.000	0.000	0.000	0.000
172	A	194	VAL	0	-0.012	0.014	34.064	0.010	0.010	0.000	0.000	0.000	0.000
173	A	195	GLU	-1	-0.883	-0.940	37.813	-0.612	-0.612	0.000	0.000	0.000	0.000
174	A	196	VAL	0	-0.031	-0.006	40.507	0.013	0.013	0.000	0.000	0.000	0.000
175	A	197	ASN	0	-0.042	-0.024	44.252	-0.020	-0.020	0.000	0.000	0.000	0.000
176	A	198	ALA	0	0.073	0.022	46.523	-0.001	-0.001	0.000	0.000	0.000	0.000
177	A	199	GLY	0	0.018	0.030	48.634	0.001	0.001	0.000	0.000	0.000	0.000
178	A	200	GLN	0	0.018	-0.005	47.650	0.001	0.001	0.000	0.000	0.000	0.000
179	A	201	PHE	0	-0.018	-0.014	46.618	-0.001	-0.001	0.000	0.000	0.000	0.000
180	A	202	ALA	0	0.018	0.032	41.610	-0.016	-0.016	0.000	0.000	0.000	0.000
181	A	203	THR	0	-0.022	-0.019	41.508	0.030	0.030	0.000	0.000	0.000	0.000
182	A	204	PHE	0	0.026	0.009	34.798	-0.032	-0.032	0.000	0.000	0.000	0.000
183	A	205	GLN	0	0.042	0.003	37.617	0.051	0.051	0.000	0.000	0.000	0.000
184	A	206	CYS	0	-0.030	0.005	30.655	0.005	0.005	0.000	0.000	0.000	0.000
185	A	207	SER	0	0.022	0.006	33.996	0.046	0.046	0.000	0.000	0.000	0.000
186	A	208	ALA	0	-0.007	0.005	31.715	-0.053	-0.053	0.000	0.000	0.000	0.000
187	A	209	ILE	0	-0.056	-0.032	29.970	0.019	0.019	0.000	0.000	0.000	0.000
188	A	210	GLY	0	-0.001	-0.001	30.768	0.014	0.014	0.000	0.000	0.000	0.000
189	A	211	ARG	1	0.932	0.947	32.668	0.027	0.027	0.000	0.000	0.000	0.000
190	A	212	THR	0	-0.029	-0.035	34.212	0.002	0.002	0.000	0.000	0.000	0.000
191	A	213	VAL	0	-0.015	-0.024	36.610	-0.003	-0.003	0.000	0.000	0.000	0.000
192	A	214	ALA	0	0.008	-0.003	39.155	-0.003	-0.003	0.000	0.000	0.000	0.000
193	A	215	GLY	0	0.022	0.016	39.370	-0.005	-0.005	0.000	0.000	0.000	0.000
194	A	216	ASP	-1	-0.772	-0.848	35.484	-0.016	-0.016	0.000	0.000	0.000	0.000
195	A	217	ARG	1	0.942	0.986	34.305	0.035	0.035	0.000	0.000	0.000	0.000
196	A	218	LEU	0	0.005	-0.015	34.531	-0.017	-0.017	0.000	0.000	0.000	0.000
197	A	219	TRP	0	-0.059	-0.055	31.049	0.020	0.020	0.000	0.000	0.000	0.000
198	A	220	LEU	0	0.018	0.018	34.028	-0.028	-0.028	0.000	0.000	0.000	0.000
199	A	221	GLN	0	-0.013	0.010	31.180	0.015	0.015	0.000	0.000	0.000	0.000
200	A	222	GLY	0	0.042	0.019	32.876	-0.058	-0.058	0.000	0.000	0.000	0.000
201	A	223	ILE	0	-0.060	-0.035	29.055	0.027	0.027	0.000	0.000	0.000	0.000
202	A	224	ASP	-1	-0.894	-0.941	33.219	-0.319	-0.319	0.000	0.000	0.000	0.000
203	A	225	VAL	0	-0.061	-0.020	36.283	0.027	0.027	0.000	0.000	0.000	0.000
204	A	226	ARG	1	0.918	0.950	37.657	0.146	0.146	0.000	0.000	0.000	0.000
205	A	227	ASP	-1	-0.810	-0.921	36.360	-0.195	-0.195	0.000	0.000	0.000	0.000
206	A	228	ALA	0	-0.010	0.007	38.435	0.014	0.014	0.000	0.000	0.000	0.000
207	A	229	PRO	0	0.000	-0.008	39.965	0.006	0.006	0.000	0.000	0.000	0.000
208	A	230	LEU	0	-0.019	-0.013	39.417	-0.025	-0.025	0.000	0.000	0.000	0.000
209	A	231	LYS	1	0.800	0.904	41.893	0.278	0.278	0.000	0.000	0.000	0.000
210	A	232	GLU	-1	-0.863	-0.929	43.280	-0.226	-0.226	0.000	0.000	0.000	0.000
211	A	233	ILE	0	0.015	0.000	39.284	-0.025	-0.025	0.000	0.000	0.000	0.000
212	A	234	LYS	1	0.982	0.999	41.528	0.285	0.285	0.000	0.000	0.000	0.000
213	A	235	VAL	0	0.028	-0.001	40.326	-0.029	-0.029	0.000	0.000	0.000	0.000
214	A	236	THR	0	-0.066	-0.033	40.273	-0.003	-0.003	0.000	0.000	0.000	0.000
215	A	237	SER	0	0.009	-0.006	38.797	-0.005	-0.005	0.000	0.000	0.000	0.000
216	A	238	SER	0	0.031	0.006	39.251	-0.004	-0.004	0.000	0.000	0.000	0.000
217	A	239	ARG	1	0.933	0.973	31.661	0.392	0.392	0.000	0.000	0.000	0.000
218	A	240	ARG	1	0.962	0.991	33.289	0.448	0.448	0.000	0.000	0.000	0.000
219	A	241	PHE	0	0.053	0.035	33.779	0.028	0.028	0.000	0.000	0.000	0.000
220	A	242	ILE	0	0.009	0.014	36.373	-0.038	-0.038	0.000	0.000	0.000	0.000
221	A	243	ALA	0	0.019	0.031	36.775	0.032	0.032	0.000	0.000	0.000	0.000
222	A	244	SER	0	-0.012	0.004	38.147	-0.031	-0.031	0.000	0.000	0.000	0.000
223	A	245	PHE	0	0.046	0.020	36.298	0.028	0.028	0.000	0.000	0.000	0.000
224	A	246	ASN	0	-0.007	-0.014	40.633	-0.027	-0.027	0.000	0.000	0.000	0.000
225	A	247	VAL	0	0.069	0.042	40.676	0.024	0.024	0.000	0.000	0.000	0.000
226	A	248	VAL	0	-0.012	-0.025	43.797	-0.014	-0.014	0.000	0.000	0.000	0.000
227	A	249	ASN	0	-0.045	-0.020	47.601	0.004	0.004	0.000	0.000	0.000	0.000
228	A	250	THR	0	-0.008	0.018	43.765	0.000	0.000	0.000	0.000	0.000	0.000
229	A	251	THR	0	-0.047	-0.057	45.640	0.004	0.004	0.000	0.000	0.000	0.000
230	A	252	LYS	1	0.889	0.913	43.549	0.382	0.382	0.000	0.000	0.000	0.000
231	A	253	ARG	1	0.937	0.976	42.245	0.216	0.216	0.000	0.000	0.000	0.000
232	A	254	ASP	-1	-0.775	-0.863	41.800	-0.267	-0.267	0.000	0.000	0.000	0.000
233	A	255	ALA	0	-0.012	0.009	38.771	-0.016	-0.016	0.000	0.000	0.000	0.000
234	A	256	GLY	0	0.053	0.026	35.232	0.016	0.016	0.000	0.000	0.000	0.000
235	A	257	LYS	1	0.818	0.901	27.125	0.865	0.865	0.000	0.000	0.000	0.000
236	A	258	TYR	0	0.021	-0.015	32.468	0.058	0.058	0.000	0.000	0.000	0.000
237	A	259	ARG	1	0.890	0.946	24.684	0.398	0.398	0.000	0.000	0.000	0.000
238	A	261	MET	0	0.010	0.026	28.743	-0.055	-0.055	0.000	0.000	0.000	0.000
239	A	262	ILE	0	-0.002	-0.008	30.092	0.011	0.011	0.000	0.000	0.000	0.000
240	A	263	ARG	1	0.845	0.931	29.943	-0.227	-0.227	0.000	0.000	0.000	0.000
241	A	264	THR	0	0.005	-0.012	30.938	0.006	0.006	0.000	0.000	0.000	0.000
242	A	265	GLU	-1	-0.943	-0.975	32.000	0.222	0.222	0.000	0.000	0.000	0.000
243	A	266	GLY	0	-0.013	-0.004	30.011	0.046	0.046	0.000	0.000	0.000	0.000
244	A	267	GLY	0	0.023	0.005	26.959	0.064	0.064	0.000	0.000	0.000	0.000
245	A	268	VAL	0	-0.039	-0.011	24.945	-0.026	-0.026	0.000	0.000	0.000	0.000
246	A	269	GLY	0	0.027	0.025	25.395	-0.024	-0.024	0.000	0.000	0.000	0.000
247	A	270	ILE	0	0.001	-0.011	22.955	0.025	0.025	0.000	0.000	0.000	0.000
248	A	271	SER	0	-0.034	-0.013	25.446	-0.054	-0.054	0.000	0.000	0.000	0.000
249	A	272	ASN	0	0.007	-0.011	25.153	-0.007	-0.007	0.000	0.000	0.000	0.000
250	A	273	TYR	0	0.006	0.003	25.778	0.073	0.073	0.000	0.000	0.000	0.000
251	A	274	ALA	0	-0.015	0.018	28.233	-0.090	-0.090	0.000	0.000	0.000	0.000
252	A	275	GLU	-1	-0.830	-0.915	30.018	-0.840	-0.840	0.000	0.000	0.000	0.000
253	A	276	LEU	0	-0.053	-0.016	33.474	-0.003	-0.003	0.000	0.000	0.000	0.000
254	A	277	VAL	0	0.003	-0.003	36.749	0.007	0.007	0.000	0.000	0.000	0.000
255	A	278	VAL	0	-0.001	-0.004	39.160	0.017	0.017	0.000	0.000	0.000	0.000
256	A	279	LYS	0	0.032	0.032	42.192	0.124	0.124	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:21:GLU)