FMO DATABASE

FMODB ID: LR239

Calculation Name: 2APC-A-Xray549

Preferred Name:

Target Type:

Ligand Name: uridine-diphosphate-methylene-n-acetyl-glucosamine | glycerol | manganese (ii) ion

Ligand 3-letter code: UDM | GOL | MN

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 2APC

Chain ID: A

ChEMBL ID:

UniProt ID: P27115

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	340
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-5862619.963807
FMO2-HF: Nuclear repulsion	5724776.020797
FMO2-HF: Total energy	-137843.943011
FMO2-MP2: Total energy	-138251.109172

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:106:ALA)

Summations of interaction energy for fragment #1(A:106: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.
-15.358	-12.656	1.381	-1.488	-2.595	-0.005

Interaction energy analysis for fragmet #1(A:106:ALA)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.829 / q_NPA : 0.905

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	108	ILE	0	-0.002	-0.001	3.848	1.399	2.923	-0.007	-0.616	-0.901	-0.001
31	A	136	LEU	0	-0.027	-0.024	3.585	-6.217	-5.960	0.003	-0.091	-0.168	0.000
99	A	205	PRO	0	0.010	-0.001	3.353	1.774	1.995	0.010	-0.062	-0.169	0.000
122	A	228	TYR	0	0.032	0.013	2.303	-5.599	-4.978	1.376	-0.708	-1.290	-0.004
126	A	232	LYS	1	0.891	0.959	4.004	44.673	44.752	-0.001	-0.011	-0.067	0.000
4	A	109	PRO	0	0.003	0.020	6.077	2.740	2.740	0.000	0.000	0.000	0.000
5	A	110	ILE	0	-0.027	-0.018	9.498	0.808	0.808	0.000	0.000	0.000	0.000
6	A	111	LEU	0	0.006	0.008	12.722	0.829	0.829	0.000	0.000	0.000	0.000
7	A	112	VAL	0	0.004	-0.009	15.055	0.612	0.612	0.000	0.000	0.000	0.000
8	A	113	ILE	0	-0.017	-0.003	18.558	0.395	0.395	0.000	0.000	0.000	0.000
9	A	114	ALA	0	0.037	0.011	21.303	0.363	0.363	0.000	0.000	0.000	0.000
10	A	115	CYS	0	-0.129	-0.102	24.753	0.267	0.267	0.000	0.000	0.000	0.000
11	A	116	ASP	-1	-0.879	-0.959	28.346	-9.662	-9.662	0.000	0.000	0.000	0.000
12	A	117	ARG	1	0.700	0.824	27.127	11.386	11.386	0.000	0.000	0.000	0.000
13	A	118	SER	0	0.051	0.027	29.340	-0.447	-0.447	0.000	0.000	0.000	0.000
14	A	119	THR	0	-0.015	-0.025	30.039	-0.252	-0.252	0.000	0.000	0.000	0.000
15	A	120	VAL	0	0.029	0.023	24.189	-0.266	-0.266	0.000	0.000	0.000	0.000
16	A	121	ARG	1	0.967	0.994	25.016	10.502	10.502	0.000	0.000	0.000	0.000
17	A	122	ARG	1	0.844	0.924	25.610	10.729	10.729	0.000	0.000	0.000	0.000
18	A	123	CYS	0	-0.073	-0.018	21.458	-0.489	-0.489	0.000	0.000	0.000	0.000
19	A	124	LEU	0	0.027	0.004	20.402	-0.799	-0.799	0.000	0.000	0.000	0.000
20	A	125	ASP	-1	-0.819	-0.891	21.119	-13.065	-13.065	0.000	0.000	0.000	0.000
21	A	126	LYS	1	0.842	0.912	21.654	12.278	12.278	0.000	0.000	0.000	0.000
22	A	127	LEU	0	-0.008	-0.004	15.887	-0.775	-0.775	0.000	0.000	0.000	0.000
23	A	128	LEU	0	-0.041	-0.029	16.895	-1.259	-1.259	0.000	0.000	0.000	0.000
24	A	129	HIS	0	-0.053	-0.017	18.404	-0.036	-0.036	0.000	0.000	0.000	0.000
25	A	130	TYR	0	-0.004	-0.005	17.406	0.301	0.301	0.000	0.000	0.000	0.000
26	A	131	ARG	1	0.824	0.929	12.242	21.426	21.426	0.000	0.000	0.000	0.000
27	A	132	PRO	0	-0.002	0.009	10.216	0.264	0.264	0.000	0.000	0.000	0.000
28	A	133	SER	0	0.049	0.004	8.797	-0.670	-0.670	0.000	0.000	0.000	0.000
29	A	134	ALA	0	-0.007	-0.011	10.416	-1.047	-1.047	0.000	0.000	0.000	0.000
30	A	135	GLU	-1	-0.916	-0.950	7.583	-31.376	-31.376	0.000	0.000	0.000	0.000
32	A	137	PHE	0	0.019	0.015	6.452	-3.082	-3.082	0.000	0.000	0.000	0.000
33	A	138	PRO	0	0.049	0.040	8.504	3.908	3.908	0.000	0.000	0.000	0.000
34	A	139	ILE	0	-0.004	-0.003	11.534	-0.048	-0.048	0.000	0.000	0.000	0.000
35	A	140	ILE	0	0.012	0.008	13.148	1.008	1.008	0.000	0.000	0.000	0.000
36	A	141	VAL	0	0.016	-0.001	15.947	0.227	0.227	0.000	0.000	0.000	0.000
37	A	142	SER	0	0.013	-0.014	19.189	0.400	0.400	0.000	0.000	0.000	0.000
38	A	143	GLN	0	-0.036	-0.027	20.897	0.008	0.008	0.000	0.000	0.000	0.000
39	A	144	ASP	-1	-0.776	-0.885	24.688	-10.646	-10.646	0.000	0.000	0.000	0.000
40	A	146	GLY	0	0.019	0.016	30.073	0.316	0.316	0.000	0.000	0.000	0.000
41	A	147	HIS	0	0.013	0.038	31.339	0.036	0.036	0.000	0.000	0.000	0.000
42	A	148	GLU	-1	-0.795	-0.890	31.513	-9.869	-9.869	0.000	0.000	0.000	0.000
43	A	149	GLU	-1	-0.884	-0.936	32.668	-9.347	-9.347	0.000	0.000	0.000	0.000
44	A	150	THR	0	-0.019	-0.041	27.856	-0.294	-0.294	0.000	0.000	0.000	0.000
45	A	151	ALA	0	-0.012	-0.004	28.109	-0.471	-0.471	0.000	0.000	0.000	0.000
46	A	152	GLN	0	-0.060	-0.044	28.458	-0.318	-0.318	0.000	0.000	0.000	0.000
47	A	153	VAL	0	-0.047	-0.018	27.479	-0.201	-0.201	0.000	0.000	0.000	0.000
48	A	154	ILE	0	-0.008	0.003	23.108	-0.404	-0.404	0.000	0.000	0.000	0.000
49	A	155	ALA	0	0.003	-0.001	24.564	-0.505	-0.505	0.000	0.000	0.000	0.000
50	A	156	SER	0	-0.095	-0.054	26.443	-0.115	-0.115	0.000	0.000	0.000	0.000
51	A	157	TYR	0	-0.051	-0.056	22.378	0.113	0.113	0.000	0.000	0.000	0.000
52	A	158	GLY	0	0.021	0.014	22.812	-0.454	-0.454	0.000	0.000	0.000	0.000
53	A	159	SER	0	0.000	-0.013	19.391	-0.111	-0.111	0.000	0.000	0.000	0.000
54	A	160	ALA	0	-0.030	0.009	18.147	-1.079	-1.079	0.000	0.000	0.000	0.000
55	A	161	VAL	0	-0.007	-0.004	17.230	-1.315	-1.315	0.000	0.000	0.000	0.000
56	A	162	THR	0	-0.018	-0.007	16.833	0.088	0.088	0.000	0.000	0.000	0.000
57	A	163	HIS	0	-0.020	0.003	18.654	-0.122	-0.122	0.000	0.000	0.000	0.000
58	A	164	ILE	0	-0.007	0.004	17.832	0.218	0.218	0.000	0.000	0.000	0.000
59	A	165	ARG	1	0.925	0.950	21.759	11.614	11.614	0.000	0.000	0.000	0.000
60	A	166	GLN	0	-0.014	-0.031	24.916	-0.084	-0.084	0.000	0.000	0.000	0.000
61	A	167	PRO	0	-0.020	0.002	25.420	0.400	0.400	0.000	0.000	0.000	0.000
62	A	168	ASP	-1	-0.770	-0.839	28.415	-9.162	-9.162	0.000	0.000	0.000	0.000
63	A	169	LEU	0	0.001	0.008	30.105	-0.019	-0.019	0.000	0.000	0.000	0.000
64	A	170	SER	0	-0.042	-0.037	32.639	0.308	0.308	0.000	0.000	0.000	0.000
65	A	171	ASN	0	-0.015	-0.014	34.355	-0.382	-0.382	0.000	0.000	0.000	0.000
66	A	172	ILE	0	0.033	0.023	31.102	0.099	0.099	0.000	0.000	0.000	0.000
67	A	173	ALA	0	0.030	0.013	35.626	0.181	0.181	0.000	0.000	0.000	0.000
68	A	174	VAL	0	-0.041	-0.015	36.302	-0.125	-0.125	0.000	0.000	0.000	0.000
69	A	175	GLN	0	0.049	0.026	37.428	0.124	0.124	0.000	0.000	0.000	0.000
70	A	176	PRO	0	-0.006	-0.017	39.787	0.018	0.018	0.000	0.000	0.000	0.000
71	A	177	ASP	-1	-0.817	-0.905	39.992	-7.595	-7.595	0.000	0.000	0.000	0.000
72	A	178	HIS	0	0.001	0.010	36.342	-0.213	-0.213	0.000	0.000	0.000	0.000
73	A	179	ARG	1	0.936	0.968	38.892	6.839	6.839	0.000	0.000	0.000	0.000
74	A	180	LYS	1	0.940	0.974	40.576	7.220	7.220	0.000	0.000	0.000	0.000
75	A	181	PHE	0	0.014	0.004	35.391	-0.072	-0.072	0.000	0.000	0.000	0.000
76	A	182	GLN	0	0.043	0.023	34.739	-0.459	-0.459	0.000	0.000	0.000	0.000
77	A	183	GLY	0	0.044	0.019	33.087	-0.188	-0.188	0.000	0.000	0.000	0.000
78	A	184	TYR	0	0.036	0.004	30.496	-0.206	-0.206	0.000	0.000	0.000	0.000
79	A	185	TYR	0	-0.019	-0.025	29.704	-0.237	-0.237	0.000	0.000	0.000	0.000
80	A	186	LYS	1	0.876	0.944	29.583	8.782	8.782	0.000	0.000	0.000	0.000
81	A	187	ILE	0	0.032	0.021	25.500	-0.309	-0.309	0.000	0.000	0.000	0.000
82	A	188	ALA	0	-0.001	0.014	25.225	-0.514	-0.514	0.000	0.000	0.000	0.000
83	A	189	ARG	1	0.837	0.904	25.010	9.627	9.627	0.000	0.000	0.000	0.000
84	A	190	HIS	0	-0.016	0.015	23.013	-0.753	-0.753	0.000	0.000	0.000	0.000
85	A	191	TYR	0	-0.032	-0.052	19.605	-0.789	-0.789	0.000	0.000	0.000	0.000
86	A	192	ARG	1	0.851	0.925	20.002	11.665	11.665	0.000	0.000	0.000	0.000
87	A	193	TRP	0	0.014	0.001	20.446	-0.590	-0.590	0.000	0.000	0.000	0.000
88	A	194	ALA	0	0.027	0.008	18.788	-0.508	-0.508	0.000	0.000	0.000	0.000
89	A	195	LEU	0	-0.008	-0.005	15.120	-1.066	-1.066	0.000	0.000	0.000	0.000
90	A	196	GLY	0	0.034	0.025	15.481	-0.919	-0.919	0.000	0.000	0.000	0.000
91	A	197	GLN	0	-0.005	-0.001	16.983	-0.724	-0.724	0.000	0.000	0.000	0.000
92	A	198	ILE	0	-0.027	-0.010	10.910	-0.923	-0.923	0.000	0.000	0.000	0.000
93	A	199	PHE	0	-0.018	-0.019	9.646	-1.438	-1.438	0.000	0.000	0.000	0.000
94	A	200	HIS	0	-0.042	-0.028	13.074	-0.815	-0.815	0.000	0.000	0.000	0.000
95	A	201	ASN	0	-0.093	-0.035	15.865	0.120	0.120	0.000	0.000	0.000	0.000
96	A	202	PHE	0	-0.012	-0.027	11.813	-0.043	-0.043	0.000	0.000	0.000	0.000
97	A	203	ASN	0	-0.034	0.007	10.639	-1.013	-1.013	0.000	0.000	0.000	0.000
98	A	204	TYR	0	0.034	0.014	6.920	-3.249	-3.249	0.000	0.000	0.000	0.000
100	A	206	ALA	0	-0.026	-0.026	5.955	1.850	1.850	0.000	0.000	0.000	0.000
101	A	207	ALA	0	0.025	0.013	7.496	-0.759	-0.759	0.000	0.000	0.000	0.000
102	A	208	VAL	0	-0.018	-0.001	9.857	1.131	1.131	0.000	0.000	0.000	0.000
103	A	209	VAL	0	0.007	0.007	12.229	0.357	0.357	0.000	0.000	0.000	0.000
104	A	210	VAL	0	-0.024	-0.024	15.691	0.579	0.579	0.000	0.000	0.000	0.000
105	A	211	GLU	-1	-0.803	-0.877	18.365	-12.934	-12.934	0.000	0.000	0.000	0.000
106	A	212	ASP	-1	-0.767	-0.877	21.996	-11.859	-11.859	0.000	0.000	0.000	0.000
107	A	213	ASP	-1	-0.799	-0.883	24.259	-11.375	-11.375	0.000	0.000	0.000	0.000
108	A	214	LEU	0	-0.027	-0.005	20.613	0.250	0.250	0.000	0.000	0.000	0.000
109	A	215	GLU	-1	-0.775	-0.874	22.639	-12.348	-12.348	0.000	0.000	0.000	0.000
110	A	216	VAL	0	0.006	-0.005	17.911	0.058	0.058	0.000	0.000	0.000	0.000
111	A	217	ALA	0	0.030	0.014	19.645	0.441	0.441	0.000	0.000	0.000	0.000
112	A	218	PRO	0	-0.008	0.001	18.855	-0.956	-0.956	0.000	0.000	0.000	0.000
113	A	219	ASP	-1	-0.720	-0.831	16.583	-16.887	-16.887	0.000	0.000	0.000	0.000
114	A	220	PHE	0	-0.022	-0.012	14.103	-0.903	-0.903	0.000	0.000	0.000	0.000
115	A	221	PHE	0	0.007	-0.007	11.394	-0.848	-0.848	0.000	0.000	0.000	0.000
116	A	222	GLU	-1	-0.783	-0.854	10.704	-26.086	-26.086	0.000	0.000	0.000	0.000
117	A	223	TYR	0	-0.018	-0.028	11.623	-1.207	-1.207	0.000	0.000	0.000	0.000
118	A	224	PHE	0	-0.004	0.001	9.579	-0.365	-0.365	0.000	0.000	0.000	0.000
119	A	225	GLN	0	-0.041	-0.017	6.349	-0.540	-0.540	0.000	0.000	0.000	0.000
120	A	226	ALA	0	0.023	0.011	7.430	-2.609	-2.609	0.000	0.000	0.000	0.000
121	A	227	THR	0	-0.025	-0.028	10.222	0.467	0.467	0.000	0.000	0.000	0.000
123	A	229	PRO	0	-0.059	-0.041	6.502	-0.554	-0.554	0.000	0.000	0.000	0.000
124	A	230	LEU	0	0.047	0.026	7.927	1.411	1.411	0.000	0.000	0.000	0.000
125	A	231	LEU	0	-0.025	-0.018	9.703	1.117	1.117	0.000	0.000	0.000	0.000
127	A	233	ALA	0	-0.023	0.006	10.177	0.793	0.793	0.000	0.000	0.000	0.000
128	A	234	ASP	-1	-0.720	-0.817	12.778	-14.363	-14.363	0.000	0.000	0.000	0.000
129	A	235	PRO	0	0.013	0.009	15.763	-0.115	-0.115	0.000	0.000	0.000	0.000
130	A	236	SER	0	-0.058	-0.047	16.892	0.804	0.804	0.000	0.000	0.000	0.000
131	A	237	LEU	0	-0.024	-0.012	14.651	0.597	0.597	0.000	0.000	0.000	0.000
132	A	238	TRP	0	-0.003	-0.024	15.636	-0.163	-0.163	0.000	0.000	0.000	0.000
133	A	239	CYS	0	-0.131	-0.063	14.349	-1.116	-1.116	0.000	0.000	0.000	0.000
134	A	240	VAL	0	0.030	0.036	12.228	0.488	0.488	0.000	0.000	0.000	0.000
135	A	241	SER	0	0.024	-0.005	14.837	-0.183	-0.183	0.000	0.000	0.000	0.000
136	A	242	ALA	0	0.030	0.029	16.949	-0.009	-0.009	0.000	0.000	0.000	0.000
137	A	243	TRP	0	-0.025	-0.002	18.336	0.750	0.750	0.000	0.000	0.000	0.000
138	A	244	ASN	0	0.012	-0.004	21.904	0.093	0.093	0.000	0.000	0.000	0.000
139	A	245	ASP	-1	-0.790	-0.901	24.601	-11.141	-11.141	0.000	0.000	0.000	0.000
140	A	246	ASN	0	0.009	-0.012	27.555	0.659	0.659	0.000	0.000	0.000	0.000
141	A	247	GLY	0	0.061	0.026	27.371	0.161	0.161	0.000	0.000	0.000	0.000
142	A	248	LYS	1	0.919	0.965	28.317	8.862	8.862	0.000	0.000	0.000	0.000
143	A	249	GLU	-1	-0.823	-0.886	31.710	-9.502	-9.502	0.000	0.000	0.000	0.000
144	A	250	GLN	0	-0.027	-0.027	32.659	-0.142	-0.142	0.000	0.000	0.000	0.000
145	A	251	MET	0	-0.088	-0.019	32.528	0.305	0.305	0.000	0.000	0.000	0.000
146	A	252	VAL	0	-0.025	0.004	28.201	-0.210	-0.210	0.000	0.000	0.000	0.000
147	A	253	ASP	-1	-0.809	-0.895	29.474	-9.847	-9.847	0.000	0.000	0.000	0.000
148	A	254	SER	0	-0.046	-0.028	28.781	-0.363	-0.363	0.000	0.000	0.000	0.000
149	A	255	SER	0	-0.047	-0.039	29.530	-0.154	-0.154	0.000	0.000	0.000	0.000
150	A	256	LYS	1	0.836	0.917	25.865	11.606	11.606	0.000	0.000	0.000	0.000
151	A	257	PRO	0	0.054	0.031	23.572	-0.271	-0.271	0.000	0.000	0.000	0.000
152	A	258	GLU	-1	-0.788	-0.895	20.778	-13.208	-13.208	0.000	0.000	0.000	0.000
153	A	259	LEU	0	-0.054	-0.010	20.978	-0.394	-0.394	0.000	0.000	0.000	0.000
154	A	260	LEU	0	-0.034	-0.010	16.831	-0.104	-0.104	0.000	0.000	0.000	0.000
155	A	261	TYR	0	-0.059	-0.063	21.071	0.707	0.707	0.000	0.000	0.000	0.000
156	A	262	ARG	1	0.836	0.904	19.190	13.615	13.615	0.000	0.000	0.000	0.000
157	A	263	THR	0	-0.061	-0.053	21.729	0.680	0.680	0.000	0.000	0.000	0.000
158	A	264	ASP	-1	-0.728	-0.846	22.636	-11.740	-11.740	0.000	0.000	0.000	0.000
159	A	265	PHE	0	-0.039	-0.013	25.198	0.097	0.097	0.000	0.000	0.000	0.000
160	A	266	PHE	0	0.026	0.009	18.627	-0.345	-0.345	0.000	0.000	0.000	0.000
161	A	267	PRO	0	0.015	0.009	20.505	0.398	0.398	0.000	0.000	0.000	0.000
162	A	268	GLY	0	0.016	0.017	20.213	0.397	0.397	0.000	0.000	0.000	0.000
163	A	269	LEU	0	-0.006	-0.002	20.033	-0.543	-0.543	0.000	0.000	0.000	0.000
164	A	270	GLY	0	0.073	0.048	17.544	0.065	0.065	0.000	0.000	0.000	0.000
165	A	271	TRP	0	-0.021	-0.017	15.705	-0.158	-0.158	0.000	0.000	0.000	0.000
166	A	272	LEU	0	-0.007	0.015	8.101	-0.664	-0.664	0.000	0.000	0.000	0.000
167	A	273	LEU	0	-0.004	-0.006	11.595	1.320	1.320	0.000	0.000	0.000	0.000
168	A	274	LEU	0	0.039	0.005	7.585	-2.357	-2.357	0.000	0.000	0.000	0.000
169	A	275	ALA	0	0.047	0.018	9.287	2.043	2.043	0.000	0.000	0.000	0.000
170	A	276	GLU	-1	-0.889	-0.956	10.027	-23.700	-23.700	0.000	0.000	0.000	0.000
171	A	277	LEU	0	-0.029	-0.005	13.200	1.476	1.476	0.000	0.000	0.000	0.000
172	A	278	TRP	0	-0.001	-0.007	14.125	1.328	1.328	0.000	0.000	0.000	0.000
173	A	279	ALA	0	0.013	0.003	15.467	1.096	1.096	0.000	0.000	0.000	0.000
174	A	280	GLU	-1	-0.815	-0.860	17.405	-13.027	-13.027	0.000	0.000	0.000	0.000
175	A	281	LEU	0	-0.045	-0.036	17.875	0.964	0.964	0.000	0.000	0.000	0.000
176	A	282	GLU	-1	-0.735	-0.851	19.561	-13.431	-13.431	0.000	0.000	0.000	0.000
177	A	283	PRO	0	-0.051	-0.032	21.025	0.622	0.622	0.000	0.000	0.000	0.000
178	A	284	LYS	1	0.823	0.920	23.485	12.558	12.558	0.000	0.000	0.000	0.000
179	A	285	TRP	0	-0.021	0.001	20.714	0.094	0.094	0.000	0.000	0.000	0.000
180	A	286	PRO	0	-0.026	0.004	25.168	0.429	0.429	0.000	0.000	0.000	0.000
181	A	287	LYS	1	0.918	0.941	27.970	8.485	8.485	0.000	0.000	0.000	0.000
182	A	288	ALA	0	0.014	-0.006	29.794	0.040	0.040	0.000	0.000	0.000	0.000
183	A	289	PHE	0	-0.028	-0.023	29.290	-0.035	-0.035	0.000	0.000	0.000	0.000
184	A	290	TRP	0	0.085	0.042	20.788	0.008	0.008	0.000	0.000	0.000	0.000
185	A	291	ASP	-1	-0.799	-0.880	24.201	-11.396	-11.396	0.000	0.000	0.000	0.000
186	A	292	ASP	-1	-0.778	-0.882	25.217	-10.046	-10.046	0.000	0.000	0.000	0.000
187	A	293	TRP	0	-0.070	-0.023	22.577	0.068	0.068	0.000	0.000	0.000	0.000
188	A	294	MET	0	0.015	0.010	18.983	0.074	0.074	0.000	0.000	0.000	0.000
189	A	295	ARG	1	0.764	0.864	24.235	11.350	11.350	0.000	0.000	0.000	0.000
190	A	296	ARG	1	0.896	0.988	26.649	10.023	10.023	0.000	0.000	0.000	0.000
191	A	297	PRO	0	0.024	0.017	26.787	-0.447	-0.447	0.000	0.000	0.000	0.000
192	A	298	GLU	-1	-0.829	-0.938	27.195	-10.165	-10.165	0.000	0.000	0.000	0.000
193	A	299	GLN	0	-0.078	-0.025	23.364	-0.299	-0.299	0.000	0.000	0.000	0.000
194	A	300	ARG	1	0.916	0.950	22.570	11.447	11.447	0.000	0.000	0.000	0.000
195	A	301	LYS	1	0.797	0.891	22.842	11.925	11.925	0.000	0.000	0.000	0.000
196	A	302	GLY	0	0.003	0.003	24.836	-0.033	-0.033	0.000	0.000	0.000	0.000
197	A	303	ARG	1	0.824	0.900	18.595	14.340	14.340	0.000	0.000	0.000	0.000
198	A	304	ALA	0	0.002	0.019	20.626	0.371	0.371	0.000	0.000	0.000	0.000
199	A	306	VAL	0	0.056	0.030	15.857	0.670	0.670	0.000	0.000	0.000	0.000
200	A	307	ARG	1	0.851	0.936	17.872	11.829	11.829	0.000	0.000	0.000	0.000
201	A	308	PRO	0	0.018	0.016	19.425	0.232	0.232	0.000	0.000	0.000	0.000
202	A	309	GLU	-1	-0.705	-0.805	21.322	-10.308	-10.308	0.000	0.000	0.000	0.000
203	A	310	ILE	0	-0.011	-0.004	23.910	0.412	0.412	0.000	0.000	0.000	0.000
204	A	311	SER	0	0.056	0.028	22.318	-0.688	-0.688	0.000	0.000	0.000	0.000
205	A	312	ARG	1	0.769	0.838	17.598	15.403	15.403	0.000	0.000	0.000	0.000
206	A	313	THR	0	-0.016	-0.026	19.022	-0.489	-0.489	0.000	0.000	0.000	0.000
207	A	314	MET	0	-0.037	-0.007	21.623	0.540	0.540	0.000	0.000	0.000	0.000
208	A	315	THR	0	0.015	0.010	25.281	-0.001	-0.001	0.000	0.000	0.000	0.000
209	A	316	PHE	0	-0.016	-0.023	25.863	0.554	0.554	0.000	0.000	0.000	0.000
210	A	317	GLY	0	0.016	0.013	29.337	0.338	0.338	0.000	0.000	0.000	0.000
211	A	318	ARG	1	0.744	0.846	30.610	8.318	8.318	0.000	0.000	0.000	0.000
212	A	319	LYS	1	0.897	0.947	34.039	9.085	9.085	0.000	0.000	0.000	0.000
213	A	320	GLY	0	0.121	0.052	31.813	-0.333	-0.333	0.000	0.000	0.000	0.000
214	A	321	VAL	0	-0.011	0.000	31.171	0.319	0.319	0.000	0.000	0.000	0.000
215	A	322	SER	0	-0.035	-0.009	33.100	0.258	0.258	0.000	0.000	0.000	0.000
216	A	323	HIS	0	0.024	0.011	34.790	0.062	0.062	0.000	0.000	0.000	0.000
217	A	324	GLY	0	0.065	0.029	36.292	-0.174	-0.174	0.000	0.000	0.000	0.000
218	A	325	GLN	0	-0.002	0.012	37.153	-0.122	-0.122	0.000	0.000	0.000	0.000
219	A	326	PHE	0	0.059	0.016	30.239	0.044	0.044	0.000	0.000	0.000	0.000
220	A	327	PHE	0	0.026	0.015	31.000	-0.049	-0.049	0.000	0.000	0.000	0.000
221	A	328	ASP	-1	-0.800	-0.892	34.306	-8.232	-8.232	0.000	0.000	0.000	0.000
222	A	329	GLN	0	-0.039	-0.028	37.510	0.083	0.083	0.000	0.000	0.000	0.000
223	A	330	HIS	0	-0.047	-0.032	30.611	0.354	0.354	0.000	0.000	0.000	0.000
224	A	331	LEU	0	0.027	0.011	28.761	-0.099	-0.099	0.000	0.000	0.000	0.000
225	A	332	LYS	1	0.921	0.981	30.474	8.148	8.148	0.000	0.000	0.000	0.000
226	A	333	PHE	0	-0.045	-0.019	32.841	0.082	0.082	0.000	0.000	0.000	0.000
227	A	334	ILE	0	-0.063	-0.014	26.671	0.040	0.040	0.000	0.000	0.000	0.000
228	A	335	LYS	1	0.848	0.902	27.986	10.193	10.193	0.000	0.000	0.000	0.000
229	A	336	LEU	0	-0.034	-0.010	22.422	-0.280	-0.280	0.000	0.000	0.000	0.000
230	A	337	ASN	0	-0.065	-0.058	21.004	1.057	1.057	0.000	0.000	0.000	0.000
231	A	338	GLN	0	0.022	-0.014	23.583	-0.451	-0.451	0.000	0.000	0.000	0.000
232	A	339	GLN	0	-0.014	0.008	24.555	0.284	0.284	0.000	0.000	0.000	0.000
233	A	340	PHE	0	-0.001	0.000	15.339	-0.156	-0.156	0.000	0.000	0.000	0.000
234	A	341	VAL	0	0.016	0.006	18.454	0.530	0.530	0.000	0.000	0.000	0.000
235	A	342	PRO	0	0.011	0.012	16.205	-0.937	-0.937	0.000	0.000	0.000	0.000
236	A	343	PHE	0	0.034	-0.010	14.122	0.115	0.115	0.000	0.000	0.000	0.000
237	A	344	THR	0	-0.082	-0.067	10.146	-0.093	-0.093	0.000	0.000	0.000	0.000
238	A	345	GLN	0	-0.058	-0.025	12.783	0.625	0.625	0.000	0.000	0.000	0.000
239	A	346	LEU	0	-0.050	-0.015	16.012	1.371	1.371	0.000	0.000	0.000	0.000
240	A	347	ASP	-1	-0.834	-0.886	16.233	-16.947	-16.947	0.000	0.000	0.000	0.000
241	A	348	LEU	0	-0.010	-0.022	13.506	0.678	0.678	0.000	0.000	0.000	0.000
242	A	349	SER	0	-0.012	-0.023	17.131	0.265	0.265	0.000	0.000	0.000	0.000
243	A	350	TYR	0	-0.015	-0.007	18.662	0.505	0.505	0.000	0.000	0.000	0.000
244	A	351	LEU	0	-0.022	-0.018	16.674	0.587	0.587	0.000	0.000	0.000	0.000
245	A	352	GLN	0	0.016	0.018	17.256	-0.051	-0.051	0.000	0.000	0.000	0.000
246	A	353	GLN	0	0.003	0.009	19.306	0.656	0.656	0.000	0.000	0.000	0.000
247	A	354	GLU	-1	-0.884	-0.951	20.778	-13.782	-13.782	0.000	0.000	0.000	0.000
248	A	355	ALA	0	-0.041	-0.014	22.535	0.564	0.564	0.000	0.000	0.000	0.000
249	A	356	TYR	0	0.027	0.013	22.672	0.486	0.486	0.000	0.000	0.000	0.000
250	A	357	ASP	-1	-0.809	-0.904	24.739	-11.317	-11.317	0.000	0.000	0.000	0.000
251	A	358	ARG	1	0.813	0.898	26.169	11.701	11.701	0.000	0.000	0.000	0.000
252	A	359	ASP	-1	-0.788	-0.873	27.289	-10.615	-10.615	0.000	0.000	0.000	0.000
253	A	360	PHE	0	-0.037	-0.023	26.834	0.341	0.341	0.000	0.000	0.000	0.000
254	A	361	LEU	0	0.008	0.003	28.904	0.332	0.332	0.000	0.000	0.000	0.000
255	A	362	ALA	0	0.033	0.020	31.659	0.357	0.357	0.000	0.000	0.000	0.000
256	A	363	ARG	1	0.839	0.898	30.609	10.082	10.082	0.000	0.000	0.000	0.000
257	A	364	VAL	0	-0.036	-0.019	31.734	0.274	0.274	0.000	0.000	0.000	0.000
258	A	365	TYR	0	-0.044	-0.065	34.413	0.209	0.209	0.000	0.000	0.000	0.000
259	A	366	GLY	0	0.012	0.023	36.734	0.259	0.259	0.000	0.000	0.000	0.000
260	A	367	ALA	0	-0.038	-0.001	36.606	0.174	0.174	0.000	0.000	0.000	0.000
261	A	368	PRO	0	-0.005	0.000	38.536	0.148	0.148	0.000	0.000	0.000	0.000
262	A	369	GLN	0	0.021	0.013	41.366	-0.207	-0.207	0.000	0.000	0.000	0.000
263	A	370	LEU	0	-0.058	-0.032	43.024	0.210	0.210	0.000	0.000	0.000	0.000
264	A	371	GLN	0	0.010	0.005	44.139	-0.179	-0.179	0.000	0.000	0.000	0.000
265	A	372	VAL	0	0.066	0.028	43.029	-0.028	-0.028	0.000	0.000	0.000	0.000
266	A	373	GLU	-1	-0.890	-0.961	45.165	-6.568	-6.568	0.000	0.000	0.000	0.000
267	A	374	LYS	1	0.988	0.991	47.399	6.209	6.209	0.000	0.000	0.000	0.000
268	A	375	VAL	0	-0.002	0.017	40.957	-0.028	-0.028	0.000	0.000	0.000	0.000
269	A	376	ARG	1	0.891	0.942	44.070	6.775	6.775	0.000	0.000	0.000	0.000
270	A	377	THR	0	-0.028	-0.040	45.543	-0.076	-0.076	0.000	0.000	0.000	0.000
271	A	378	ASN	0	-0.052	-0.026	43.766	-0.039	-0.039	0.000	0.000	0.000	0.000
272	A	379	ASP	-1	-0.796	-0.874	46.381	-6.216	-6.216	0.000	0.000	0.000	0.000
273	A	380	ARG	1	0.832	0.886	46.576	6.367	6.367	0.000	0.000	0.000	0.000
274	A	381	LYS	1	0.970	0.990	44.477	6.903	6.903	0.000	0.000	0.000	0.000
275	A	382	GLU	-1	-0.742	-0.845	43.889	-6.787	-6.787	0.000	0.000	0.000	0.000
276	A	383	LEU	0	-0.049	-0.011	42.699	-0.132	-0.132	0.000	0.000	0.000	0.000
277	A	384	GLY	0	0.056	0.018	39.715	-0.034	-0.034	0.000	0.000	0.000	0.000
278	A	385	GLU	-1	-0.809	-0.865	33.306	-9.642	-9.642	0.000	0.000	0.000	0.000
279	A	386	VAL	0	-0.031	-0.013	37.651	0.190	0.190	0.000	0.000	0.000	0.000
280	A	387	ARG	1	0.873	0.942	37.326	7.570	7.570	0.000	0.000	0.000	0.000
281	A	388	VAL	0	-0.003	0.002	38.796	0.247	0.247	0.000	0.000	0.000	0.000
282	A	389	GLN	0	0.004	-0.001	39.396	-0.275	-0.275	0.000	0.000	0.000	0.000
283	A	390	TYR	0	-0.050	-0.041	35.103	0.294	0.294	0.000	0.000	0.000	0.000
284	A	391	THR	0	0.000	-0.029	41.484	-0.075	-0.075	0.000	0.000	0.000	0.000
285	A	392	GLY	0	0.051	0.029	42.896	0.033	0.033	0.000	0.000	0.000	0.000
286	A	393	ARG	1	0.905	0.977	40.464	7.078	7.078	0.000	0.000	0.000	0.000
287	A	394	ASP	-1	-0.839	-0.919	42.080	-6.843	-6.843	0.000	0.000	0.000	0.000
288	A	395	SER	0	-0.033	-0.026	43.427	-0.041	-0.041	0.000	0.000	0.000	0.000
289	A	396	PHE	0	0.030	0.017	35.107	-0.038	-0.038	0.000	0.000	0.000	0.000
290	A	397	LYS	1	0.835	0.906	39.401	7.704	7.704	0.000	0.000	0.000	0.000
291	A	398	ALA	0	-0.027	-0.008	41.165	-0.013	-0.013	0.000	0.000	0.000	0.000
292	A	399	PHE	0	-0.014	-0.036	41.299	0.046	0.046	0.000	0.000	0.000	0.000
293	A	400	ALA	0	0.029	0.020	37.476	-0.050	-0.050	0.000	0.000	0.000	0.000
294	A	401	LYS	1	1.013	1.008	39.056	6.926	6.926	0.000	0.000	0.000	0.000
295	A	402	ALA	0	-0.076	-0.028	41.355	0.065	0.065	0.000	0.000	0.000	0.000
296	A	403	LEU	0	-0.017	-0.014	39.234	0.131	0.131	0.000	0.000	0.000	0.000
297	A	404	GLY	0	-0.030	-0.004	38.692	-0.152	-0.152	0.000	0.000	0.000	0.000
298	A	405	VAL	0	-0.017	0.003	34.086	-0.184	-0.184	0.000	0.000	0.000	0.000
299	A	406	MET	0	-0.070	-0.030	32.226	0.105	0.105	0.000	0.000	0.000	0.000
300	A	407	ASP	-1	-0.898	-0.951	35.179	-7.996	-7.996	0.000	0.000	0.000	0.000
301	A	408	ASP	-1	-0.822	-0.885	33.444	-9.288	-9.288	0.000	0.000	0.000	0.000
302	A	409	LEU	0	-0.012	-0.005	33.814	-0.205	-0.205	0.000	0.000	0.000	0.000
303	A	410	LYS	1	0.800	0.885	30.137	9.623	9.623	0.000	0.000	0.000	0.000
304	A	411	SER	0	0.019	-0.007	30.261	-0.101	-0.101	0.000	0.000	0.000	0.000
305	A	412	GLY	0	0.033	0.030	32.843	-0.058	-0.058	0.000	0.000	0.000	0.000
306	A	413	VAL	0	-0.036	-0.015	27.967	0.056	0.056	0.000	0.000	0.000	0.000
307	A	414	PRO	0	0.001	0.013	31.276	-0.001	-0.001	0.000	0.000	0.000	0.000
308	A	415	ARG	1	0.809	0.840	28.796	9.777	9.777	0.000	0.000	0.000	0.000
309	A	416	ALA	0	-0.023	-0.015	26.070	0.170	0.170	0.000	0.000	0.000	0.000
310	A	417	GLY	0	-0.005	0.010	27.097	-0.026	-0.026	0.000	0.000	0.000	0.000
311	A	418	TYR	0	-0.039	-0.048	23.982	-0.579	-0.579	0.000	0.000	0.000	0.000
312	A	419	ARG	1	0.973	0.987	27.863	10.159	10.159	0.000	0.000	0.000	0.000
313	A	420	GLY	0	0.039	0.026	30.450	0.324	0.324	0.000	0.000	0.000	0.000
314	A	421	ILE	0	-0.030	-0.012	31.057	0.278	0.278	0.000	0.000	0.000	0.000
315	A	422	VAL	0	0.022	0.022	30.343	-0.401	-0.401	0.000	0.000	0.000	0.000
316	A	423	THR	0	-0.032	-0.009	29.084	0.353	0.353	0.000	0.000	0.000	0.000
317	A	424	PHE	0	0.002	0.002	29.659	-0.336	-0.336	0.000	0.000	0.000	0.000
318	A	425	LEU	0	0.017	0.015	31.873	0.155	0.155	0.000	0.000	0.000	0.000
319	A	426	PHE	0	0.021	-0.002	34.222	0.126	0.126	0.000	0.000	0.000	0.000
320	A	427	ARG	1	0.827	0.907	37.931	7.108	7.108	0.000	0.000	0.000	0.000
321	A	428	GLY	0	0.028	0.017	37.556	0.174	0.174	0.000	0.000	0.000	0.000
322	A	429	ARG	1	0.794	0.908	37.586	7.337	7.337	0.000	0.000	0.000	0.000
323	A	430	ARG	1	0.842	0.914	29.895	10.059	10.059	0.000	0.000	0.000	0.000
324	A	431	VAL	0	0.000	-0.007	34.637	0.274	0.274	0.000	0.000	0.000	0.000
325	A	432	HIS	1	0.830	0.890	31.188	9.184	9.184	0.000	0.000	0.000	0.000
326	A	433	LEU	0	0.002	0.013	34.782	0.280	0.280	0.000	0.000	0.000	0.000
327	A	434	ALA	0	0.006	-0.001	35.076	-0.260	-0.260	0.000	0.000	0.000	0.000
328	A	435	PRO	0	0.042	0.056	35.334	0.286	0.286	0.000	0.000	0.000	0.000
329	A	436	PRO	0	0.028	0.006	38.245	-0.050	-0.050	0.000	0.000	0.000	0.000
330	A	437	GLN	0	0.001	-0.003	36.561	-0.270	-0.270	0.000	0.000	0.000	0.000
331	A	438	THR	0	-0.038	-0.020	37.411	-0.147	-0.147	0.000	0.000	0.000	0.000
332	A	439	TRP	0	-0.030	0.008	30.725	-0.067	-0.067	0.000	0.000	0.000	0.000
333	A	440	ASP	-1	-0.906	-0.963	34.692	-8.943	-8.943	0.000	0.000	0.000	0.000
334	A	441	GLY	0	0.035	0.025	32.656	0.073	0.073	0.000	0.000	0.000	0.000
335	A	442	TYR	0	-0.108	-0.089	29.012	0.186	0.186	0.000	0.000	0.000	0.000
336	A	443	ASP	-1	-0.765	-0.855	34.058	-7.738	-7.738	0.000	0.000	0.000	0.000
337	A	444	PRO	0	-0.010	-0.025	34.655	-0.032	-0.032	0.000	0.000	0.000	0.000
338	A	445	SER	0	-0.061	-0.047	36.278	0.073	0.073	0.000	0.000	0.000	0.000
339	A	446	TRP	0	-0.063	-0.031	37.534	0.126	0.126	0.000	0.000	0.000	0.000
340	A	447	THR	-1	-0.803	-0.894	37.324	-7.955	-7.955	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:106:ALA)