FMO DATABASE

FMODB ID: 34NVL

Calculation Name: 2RJ9-A-Xray549

Preferred Name: Histo-blood group ABO system transferase

Target Type: SINGLE PROTEIN

Ligand Name: uridine-5'-diphosphate | octyl 3-amino-3-deoxy-2-o-(2,6-dideoxy-alpha-l-lyxo-hexopyranosyl)-beta-d-galactopyranoside | manganese (ii) ion

Ligand 3-letter code: UDP | AD7 | MN

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 2RJ9

Chain ID: A

ChEMBL ID: CHEMBL2321639

UniProt ID: P16442

Base Structure: X-ray

Registration Date: 2025-10-12

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	286
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-4400207.236537
FMO2-HF: Nuclear repulsion	4282928.573897
FMO2-HF: Total energy	-117278.66264
FMO2-MP2: Total energy	-117618.677454

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:62:PHE)

Summations of interaction energy for fragment #1(A:62:PHE)

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.
11.537	15.2	1.71	-1.566	-3.807	-0.004

Interaction energy analysis for fragmet #1(A:62:PHE)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.850 / q_NPA : 0.913

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	64	VAL	0	0.015	0.025	2.266	0.518	3.785	1.701	-1.459	-3.509	-0.004
4	A	65	SER	0	0.007	-0.010	3.836	1.204	1.384	0.010	0.004	-0.194	0.000
51	A	112	GLN	0	-0.032	-0.030	3.842	-2.413	-2.197	-0.001	-0.111	-0.104	0.000
5	A	66	LEU	0	0.020	0.021	6.682	0.387	0.387	0.000	0.000	0.000	0.000
6	A	67	PRO	0	0.035	0.032	10.094	0.408	0.408	0.000	0.000	0.000	0.000
7	A	68	ARG	1	0.940	0.962	12.230	13.698	13.698	0.000	0.000	0.000	0.000
8	A	69	MET	0	0.004	0.020	15.175	0.075	0.075	0.000	0.000	0.000	0.000
9	A	70	VAL	0	-0.029	-0.027	17.776	0.348	0.348	0.000	0.000	0.000	0.000
10	A	71	TYR	0	0.019	0.014	17.247	0.239	0.239	0.000	0.000	0.000	0.000
11	A	72	PRO	0	0.010	-0.002	23.427	0.092	0.092	0.000	0.000	0.000	0.000
12	A	73	GLN	0	0.019	0.018	24.254	-0.249	-0.249	0.000	0.000	0.000	0.000
13	A	74	PRO	0	0.046	0.030	22.054	0.431	0.431	0.000	0.000	0.000	0.000
14	A	75	LYS	1	0.908	0.941	25.371	10.468	10.468	0.000	0.000	0.000	0.000
15	A	76	VAL	0	0.062	0.022	26.197	0.139	0.139	0.000	0.000	0.000	0.000
16	A	77	LEU	0	-0.007	0.006	28.687	0.117	0.117	0.000	0.000	0.000	0.000
17	A	78	THR	0	-0.059	-0.042	31.310	0.365	0.365	0.000	0.000	0.000	0.000
18	A	79	PRO	0	0.013	0.017	30.902	-0.277	-0.277	0.000	0.000	0.000	0.000
19	A	80	CYS	0	0.000	0.008	28.505	0.158	0.158	0.000	0.000	0.000	0.000
20	A	81	ARG	1	0.747	0.855	30.784	9.972	9.972	0.000	0.000	0.000	0.000
21	A	82	LYS	1	0.936	0.956	33.019	8.196	8.196	0.000	0.000	0.000	0.000
22	A	83	ASP	-1	-0.799	-0.873	35.506	-8.959	-8.959	0.000	0.000	0.000	0.000
23	A	84	VAL	0	0.005	0.010	32.029	0.137	0.137	0.000	0.000	0.000	0.000
24	A	85	LEU	0	0.000	0.015	30.346	-0.097	-0.097	0.000	0.000	0.000	0.000
25	A	86	VAL	0	0.031	0.004	27.436	-0.129	-0.129	0.000	0.000	0.000	0.000
26	A	87	VAL	0	-0.018	0.001	24.507	-0.568	-0.568	0.000	0.000	0.000	0.000
27	A	88	THR	0	0.045	0.028	25.251	0.471	0.471	0.000	0.000	0.000	0.000
28	A	89	PRO	0	-0.002	-0.013	27.166	-0.209	-0.209	0.000	0.000	0.000	0.000
29	A	90	TRP	0	-0.041	-0.028	23.129	0.337	0.337	0.000	0.000	0.000	0.000
30	A	91	LEU	0	-0.030	-0.019	22.651	-0.606	-0.606	0.000	0.000	0.000	0.000
31	A	92	ALA	0	0.030	0.037	21.210	-0.712	-0.712	0.000	0.000	0.000	0.000
32	A	93	PRO	0	-0.027	-0.020	19.746	0.638	0.638	0.000	0.000	0.000	0.000
33	A	94	ILE	0	-0.015	-0.005	22.895	-0.110	-0.110	0.000	0.000	0.000	0.000
34	A	95	VAL	0	-0.006	0.001	22.316	0.175	0.175	0.000	0.000	0.000	0.000
35	A	96	TRP	0	0.026	0.014	25.381	0.512	0.512	0.000	0.000	0.000	0.000
36	A	97	GLU	-1	-0.794	-0.896	27.425	-11.685	-11.685	0.000	0.000	0.000	0.000
37	A	98	GLY	0	-0.024	-0.023	28.104	0.415	0.415	0.000	0.000	0.000	0.000
38	A	99	THR	0	-0.073	-0.059	25.591	-0.136	-0.136	0.000	0.000	0.000	0.000
39	A	100	PHE	0	0.002	-0.001	21.631	-0.575	-0.575	0.000	0.000	0.000	0.000
40	A	101	ASN	0	0.013	0.010	20.820	0.009	0.009	0.000	0.000	0.000	0.000
41	A	102	ILE	0	0.044	0.011	20.265	-0.736	-0.736	0.000	0.000	0.000	0.000
42	A	103	ASP	-1	-0.862	-0.922	19.572	-14.767	-14.767	0.000	0.000	0.000	0.000
43	A	104	ILE	0	-0.022	-0.023	15.354	-1.032	-1.032	0.000	0.000	0.000	0.000
44	A	105	LEU	0	0.003	0.010	15.063	-1.496	-1.496	0.000	0.000	0.000	0.000
45	A	106	ASN	0	0.046	0.018	15.138	-1.590	-1.590	0.000	0.000	0.000	0.000
46	A	107	GLU	-1	-0.861	-0.944	12.702	-21.440	-21.440	0.000	0.000	0.000	0.000
47	A	108	GLN	0	-0.031	-0.021	10.940	-1.381	-1.381	0.000	0.000	0.000	0.000
48	A	109	PHE	0	-0.011	-0.007	10.374	-3.117	-3.117	0.000	0.000	0.000	0.000
49	A	110	ARG	1	0.901	0.964	11.812	20.527	20.527	0.000	0.000	0.000	0.000
50	A	111	LEU	0	-0.022	-0.004	7.620	-0.882	-0.882	0.000	0.000	0.000	0.000
52	A	113	ASN	0	-0.043	-0.020	7.816	2.306	2.306	0.000	0.000	0.000	0.000
53	A	114	THR	0	-0.014	-0.017	10.812	0.499	0.499	0.000	0.000	0.000	0.000
54	A	115	THR	0	-0.045	-0.023	12.148	2.134	2.134	0.000	0.000	0.000	0.000
55	A	116	ILE	0	-0.019	-0.013	15.047	-0.535	-0.535	0.000	0.000	0.000	0.000
56	A	117	GLY	0	0.028	0.016	17.707	0.729	0.729	0.000	0.000	0.000	0.000
57	A	118	LEU	0	-0.036	-0.022	20.406	-0.011	-0.011	0.000	0.000	0.000	0.000
58	A	119	THR	0	-0.029	-0.026	23.781	0.495	0.495	0.000	0.000	0.000	0.000
59	A	120	VAL	0	0.014	0.011	26.157	0.138	0.138	0.000	0.000	0.000	0.000
60	A	121	PHE	0	0.028	0.008	29.125	0.113	0.113	0.000	0.000	0.000	0.000
61	A	122	ALA	0	0.001	-0.002	33.114	0.189	0.189	0.000	0.000	0.000	0.000
62	A	123	ILE	0	0.011	0.022	36.287	0.107	0.107	0.000	0.000	0.000	0.000
63	A	124	LYS	1	0.925	0.951	39.221	7.463	7.463	0.000	0.000	0.000	0.000
64	A	125	LYS	1	0.966	0.973	42.383	6.532	6.532	0.000	0.000	0.000	0.000
65	A	126	TYR	0	0.009	0.007	38.446	0.015	0.015	0.000	0.000	0.000	0.000
66	A	127	VAL	0	0.020	0.015	38.322	-0.215	-0.215	0.000	0.000	0.000	0.000
67	A	128	ALA	0	-0.011	-0.001	39.038	-0.106	-0.106	0.000	0.000	0.000	0.000
68	A	129	PHE	0	0.016	0.013	37.646	0.011	0.011	0.000	0.000	0.000	0.000
69	A	130	LEU	0	0.013	0.012	33.478	-0.199	-0.199	0.000	0.000	0.000	0.000
70	A	131	LYS	1	0.850	0.906	34.703	7.949	7.949	0.000	0.000	0.000	0.000
71	A	132	LEU	0	0.035	0.024	35.675	-0.175	-0.175	0.000	0.000	0.000	0.000
72	A	133	PHE	0	0.050	0.048	28.909	-0.288	-0.288	0.000	0.000	0.000	0.000
73	A	134	LEU	0	0.013	-0.003	29.727	-0.340	-0.340	0.000	0.000	0.000	0.000
74	A	135	GLU	-1	-0.833	-0.902	30.919	-8.821	-8.821	0.000	0.000	0.000	0.000
75	A	136	THR	0	-0.063	-0.039	32.620	-0.155	-0.155	0.000	0.000	0.000	0.000
76	A	137	ALA	0	0.033	0.020	27.605	-0.264	-0.264	0.000	0.000	0.000	0.000
77	A	138	GLU	-1	-0.745	-0.843	26.894	-12.534	-12.534	0.000	0.000	0.000	0.000
78	A	139	LYS	1	0.890	0.951	28.069	9.166	9.166	0.000	0.000	0.000	0.000
79	A	140	HIS	0	-0.015	0.011	27.968	-0.273	-0.273	0.000	0.000	0.000	0.000
80	A	141	PHE	0	0.028	0.022	21.889	-0.409	-0.409	0.000	0.000	0.000	0.000
81	A	142	MET	0	-0.010	0.006	19.228	-0.513	-0.513	0.000	0.000	0.000	0.000
82	A	143	VAL	0	0.023	0.021	20.981	-0.495	-0.495	0.000	0.000	0.000	0.000
83	A	144	GLY	0	-0.019	-0.008	20.824	-0.309	-0.309	0.000	0.000	0.000	0.000
84	A	145	HIS	0	-0.077	-0.049	15.640	-1.806	-1.806	0.000	0.000	0.000	0.000
85	A	146	ARG	1	0.931	0.981	13.726	21.146	21.146	0.000	0.000	0.000	0.000
86	A	147	VAL	0	0.002	0.006	17.964	-0.426	-0.426	0.000	0.000	0.000	0.000
87	A	148	HIS	0	0.027	0.030	20.248	1.008	1.008	0.000	0.000	0.000	0.000
88	A	149	TYR	0	-0.028	-0.044	21.972	-0.088	-0.088	0.000	0.000	0.000	0.000
89	A	150	TYR	0	-0.035	-0.056	20.947	-0.065	-0.065	0.000	0.000	0.000	0.000
90	A	151	VAL	0	0.029	0.009	26.788	0.132	0.132	0.000	0.000	0.000	0.000
91	A	152	PHE	0	0.023	0.014	27.017	0.127	0.127	0.000	0.000	0.000	0.000
92	A	153	THR	0	-0.004	-0.026	32.262	0.257	0.257	0.000	0.000	0.000	0.000
93	A	154	ASP	-1	-0.741	-0.861	36.022	-7.901	-7.901	0.000	0.000	0.000	0.000
94	A	155	GLN	0	-0.087	-0.061	38.939	0.361	0.361	0.000	0.000	0.000	0.000
95	A	156	PRO	0	0.050	0.015	36.427	-0.061	-0.061	0.000	0.000	0.000	0.000
96	A	157	ALA	0	-0.036	-0.020	37.688	-0.107	-0.107	0.000	0.000	0.000	0.000
97	A	158	ALA	0	-0.013	-0.002	39.939	0.144	0.144	0.000	0.000	0.000	0.000
98	A	159	VAL	0	-0.009	0.004	33.583	-0.053	-0.053	0.000	0.000	0.000	0.000
99	A	160	PRO	0	-0.023	0.002	35.863	0.071	0.071	0.000	0.000	0.000	0.000
100	A	161	ARG	1	0.951	0.961	35.393	8.353	8.353	0.000	0.000	0.000	0.000
101	A	162	VAL	0	-0.001	0.007	32.232	0.174	0.174	0.000	0.000	0.000	0.000
102	A	163	THR	0	-0.044	-0.019	32.042	-0.095	-0.095	0.000	0.000	0.000	0.000
103	A	164	LEU	0	-0.018	-0.004	26.958	-0.043	-0.043	0.000	0.000	0.000	0.000
104	A	165	GLY	0	0.015	0.010	26.392	0.165	0.165	0.000	0.000	0.000	0.000
105	A	166	THR	0	-0.012	-0.022	22.792	-0.311	-0.311	0.000	0.000	0.000	0.000
106	A	167	GLY	0	0.001	-0.003	20.326	-0.346	-0.346	0.000	0.000	0.000	0.000
107	A	168	ARG	1	0.765	0.874	20.218	12.459	12.459	0.000	0.000	0.000	0.000
108	A	169	GLN	0	-0.024	-0.005	21.533	0.073	0.073	0.000	0.000	0.000	0.000
109	A	170	LEU	0	-0.002	-0.004	24.684	-0.179	-0.179	0.000	0.000	0.000	0.000
110	A	171	SER	0	-0.022	-0.014	25.299	0.246	0.246	0.000	0.000	0.000	0.000
111	A	172	VAL	0	-0.013	-0.003	27.827	0.020	0.020	0.000	0.000	0.000	0.000
112	A	173	LEU	0	-0.042	-0.022	27.367	-0.159	-0.159	0.000	0.000	0.000	0.000
113	A	174	GLU	-1	-0.906	-0.948	31.681	-8.160	-8.160	0.000	0.000	0.000	0.000
114	A	175	VAL	0	-0.028	-0.015	33.431	-0.128	-0.128	0.000	0.000	0.000	0.000
115	A	176	GLY	0	0.034	0.016	36.420	0.235	0.235	0.000	0.000	0.000	0.000
116	A	177	ALA	0	0.017	0.001	39.120	-0.132	-0.132	0.000	0.000	0.000	0.000
117	A	178	TYR	0	-0.005	-0.017	39.754	0.260	0.260	0.000	0.000	0.000	0.000
118	A	179	LYS	1	0.834	0.906	41.934	7.105	7.105	0.000	0.000	0.000	0.000
119	A	180	ARG	1	0.916	0.975	43.665	6.889	6.889	0.000	0.000	0.000	0.000
120	A	181	TRP	0	0.063	0.035	37.972	-0.023	-0.023	0.000	0.000	0.000	0.000
121	A	182	GLN	0	0.103	0.042	39.929	-0.235	-0.235	0.000	0.000	0.000	0.000
122	A	183	ASP	-1	-0.805	-0.900	39.488	-7.513	-7.513	0.000	0.000	0.000	0.000
123	A	184	VAL	0	0.005	-0.003	36.999	-0.206	-0.206	0.000	0.000	0.000	0.000
124	A	185	SER	0	-0.034	-0.035	35.703	-0.294	-0.294	0.000	0.000	0.000	0.000
125	A	186	MET	0	0.019	0.003	34.469	-0.194	-0.194	0.000	0.000	0.000	0.000
126	A	187	ARG	1	0.810	0.889	34.156	8.164	8.164	0.000	0.000	0.000	0.000
127	A	188	ARG	1	0.822	0.906	30.725	9.419	9.419	0.000	0.000	0.000	0.000
128	A	189	MET	0	-0.026	-0.001	29.228	-0.538	-0.538	0.000	0.000	0.000	0.000
129	A	190	GLU	-1	-0.830	-0.903	28.969	-9.259	-9.259	0.000	0.000	0.000	0.000
130	A	191	MET	0	-0.044	-0.050	29.994	-0.169	-0.169	0.000	0.000	0.000	0.000
131	A	192	ILE	0	-0.019	0.007	24.797	-0.176	-0.176	0.000	0.000	0.000	0.000
132	A	193	SER	0	0.005	-0.033	24.407	-0.601	-0.601	0.000	0.000	0.000	0.000
133	A	194	ASP	-1	-0.833	-0.932	25.663	-11.282	-11.282	0.000	0.000	0.000	0.000
134	A	195	PHE	0	-0.044	-0.005	28.105	0.158	0.158	0.000	0.000	0.000	0.000
135	A	196	CYS	0	-0.033	-0.027	25.351	0.082	0.082	0.000	0.000	0.000	0.000
136	A	197	GLU	-1	-0.789	-0.854	22.324	-14.052	-14.052	0.000	0.000	0.000	0.000
137	A	198	ARG	1	0.889	0.928	18.564	15.425	15.425	0.000	0.000	0.000	0.000
138	A	199	ARG	1	0.822	0.898	20.052	12.254	12.254	0.000	0.000	0.000	0.000
139	A	200	PHE	0	0.063	0.018	19.166	-0.716	-0.716	0.000	0.000	0.000	0.000
140	A	201	LEU	0	-0.001	0.000	15.360	-0.977	-0.977	0.000	0.000	0.000	0.000
141	A	202	SER	0	-0.057	-0.015	15.001	-0.757	-0.757	0.000	0.000	0.000	0.000
142	A	203	GLU	-1	-0.843	-0.863	16.020	-14.383	-14.383	0.000	0.000	0.000	0.000
143	A	204	VAL	0	-0.029	-0.023	15.420	0.082	0.082	0.000	0.000	0.000	0.000
144	A	205	ASP	-1	-0.827	-0.898	10.569	-27.525	-27.525	0.000	0.000	0.000	0.000
145	A	206	TYR	0	-0.054	-0.047	10.635	0.292	0.292	0.000	0.000	0.000	0.000
146	A	207	LEU	0	-0.003	0.009	15.717	0.538	0.538	0.000	0.000	0.000	0.000
147	A	208	VAL	0	-0.006	-0.004	19.450	-0.068	-0.068	0.000	0.000	0.000	0.000
148	A	209	CYS	0	-0.045	0.000	22.431	0.046	0.046	0.000	0.000	0.000	0.000
149	A	210	VAL	0	0.013	0.006	25.957	0.083	0.083	0.000	0.000	0.000	0.000
150	A	211	ASP	-1	-0.814	-0.895	29.105	-9.263	-9.263	0.000	0.000	0.000	0.000
151	A	212	VAL	0	-0.004	-0.019	32.309	-0.161	-0.161	0.000	0.000	0.000	0.000
152	A	213	ASP	-1	-0.884	-0.926	34.258	-8.437	-8.437	0.000	0.000	0.000	0.000
153	A	214	MET	0	-0.033	0.005	32.725	0.218	0.218	0.000	0.000	0.000	0.000
154	A	215	GLU	-1	-0.842	-0.919	34.250	-8.454	-8.454	0.000	0.000	0.000	0.000
155	A	216	PHE	0	-0.002	-0.015	27.191	-0.173	-0.173	0.000	0.000	0.000	0.000
156	A	217	ARG	1	0.785	0.867	32.210	8.603	8.603	0.000	0.000	0.000	0.000
157	A	218	ASP	-1	-0.825	-0.905	30.592	-10.280	-10.280	0.000	0.000	0.000	0.000
158	A	219	HIS	0	-0.058	-0.035	22.574	0.145	0.145	0.000	0.000	0.000	0.000
159	A	220	VAL	0	-0.013	-0.002	23.995	0.080	0.080	0.000	0.000	0.000	0.000
160	A	221	GLY	0	0.034	-0.002	21.397	-0.134	-0.134	0.000	0.000	0.000	0.000
161	A	222	VAL	0	0.044	-0.001	15.911	0.058	0.058	0.000	0.000	0.000	0.000
162	A	223	GLU	-1	-0.750	-0.824	17.150	-15.158	-15.158	0.000	0.000	0.000	0.000
163	A	224	ILE	0	-0.002	0.004	19.577	-0.039	-0.039	0.000	0.000	0.000	0.000
164	A	225	LEU	0	-0.036	0.012	14.911	0.028	0.028	0.000	0.000	0.000	0.000
165	A	226	THR	0	0.024	0.021	14.634	-0.849	-0.849	0.000	0.000	0.000	0.000
166	A	227	PRO	0	0.004	-0.002	13.132	0.269	0.269	0.000	0.000	0.000	0.000
167	A	228	LEU	0	0.045	0.026	15.370	0.301	0.301	0.000	0.000	0.000	0.000
168	A	229	PHE	0	-0.006	-0.008	19.225	0.068	0.068	0.000	0.000	0.000	0.000
169	A	230	GLY	0	0.055	0.026	21.943	0.231	0.231	0.000	0.000	0.000	0.000
170	A	231	THR	0	-0.031	-0.014	25.700	-0.262	-0.262	0.000	0.000	0.000	0.000
171	A	232	LEU	0	-0.011	-0.011	28.300	0.304	0.304	0.000	0.000	0.000	0.000
172	A	233	HIS	0	0.063	0.028	31.416	0.026	0.026	0.000	0.000	0.000	0.000
173	A	234	PRO	0	0.020	0.006	34.598	0.132	0.132	0.000	0.000	0.000	0.000
174	A	235	SER	0	-0.011	-0.012	36.778	0.144	0.144	0.000	0.000	0.000	0.000
175	A	236	PHE	0	0.000	-0.008	37.551	0.174	0.174	0.000	0.000	0.000	0.000
176	A	237	TYR	0	-0.039	-0.015	34.870	-0.011	-0.011	0.000	0.000	0.000	0.000
177	A	238	GLY	0	0.005	0.009	36.395	-0.107	-0.107	0.000	0.000	0.000	0.000
178	A	239	SER	0	-0.055	-0.018	39.306	0.284	0.284	0.000	0.000	0.000	0.000
179	A	240	SER	0	-0.018	-0.032	39.482	-0.162	-0.162	0.000	0.000	0.000	0.000
180	A	241	ARG	1	0.886	0.936	36.380	8.419	8.419	0.000	0.000	0.000	0.000
181	A	242	GLU	-1	-0.853	-0.915	40.084	-7.408	-7.408	0.000	0.000	0.000	0.000
182	A	243	ALA	0	0.000	0.003	43.002	0.173	0.173	0.000	0.000	0.000	0.000
183	A	244	PHE	0	0.002	0.028	36.257	-0.021	-0.021	0.000	0.000	0.000	0.000
184	A	245	THR	0	0.005	0.014	39.796	0.124	0.124	0.000	0.000	0.000	0.000
185	A	246	TYR	0	-0.017	-0.033	34.462	-0.045	-0.045	0.000	0.000	0.000	0.000
186	A	247	GLU	-1	-0.719	-0.822	38.944	-7.136	-7.136	0.000	0.000	0.000	0.000
187	A	248	ARG	1	0.782	0.868	40.814	7.659	7.659	0.000	0.000	0.000	0.000
188	A	249	ARG	1	0.823	0.872	43.713	7.199	7.199	0.000	0.000	0.000	0.000
189	A	250	PRO	0	-0.013	-0.017	43.156	-0.145	-0.145	0.000	0.000	0.000	0.000
190	A	251	GLN	0	0.026	0.011	43.220	-0.151	-0.151	0.000	0.000	0.000	0.000
191	A	252	SER	0	-0.037	-0.028	40.051	-0.109	-0.109	0.000	0.000	0.000	0.000
192	A	253	GLN	0	-0.011	-0.016	36.149	-0.193	-0.193	0.000	0.000	0.000	0.000
193	A	254	ALA	0	0.009	-0.001	36.020	-0.236	-0.236	0.000	0.000	0.000	0.000
194	A	255	TYR	0	-0.048	-0.004	37.093	-0.036	-0.036	0.000	0.000	0.000	0.000
195	A	256	ILE	0	0.022	0.015	34.772	-0.255	-0.255	0.000	0.000	0.000	0.000
196	A	257	PRO	0	0.024	0.043	38.897	0.204	0.204	0.000	0.000	0.000	0.000
197	A	258	LYS	1	0.832	0.883	40.787	6.850	6.850	0.000	0.000	0.000	0.000
198	A	259	ASP	-1	-0.846	-0.918	41.608	-7.615	-7.615	0.000	0.000	0.000	0.000
199	A	260	GLU	-1	-0.852	-0.931	35.933	-8.862	-8.862	0.000	0.000	0.000	0.000
200	A	261	GLY	0	0.052	0.007	35.023	0.109	0.109	0.000	0.000	0.000	0.000
201	A	262	ASP	-1	-0.902	-0.914	30.739	-10.099	-10.099	0.000	0.000	0.000	0.000
202	A	263	PHE	0	0.012	-0.010	29.082	0.099	0.099	0.000	0.000	0.000	0.000
203	A	264	TYR	0	-0.032	-0.007	33.473	-0.016	-0.016	0.000	0.000	0.000	0.000
204	A	265	TYR	0	-0.006	-0.023	27.445	-0.086	-0.086	0.000	0.000	0.000	0.000
205	A	266	MET	0	-0.017	0.008	31.133	0.224	0.224	0.000	0.000	0.000	0.000
206	A	267	GLY	0	-0.014	-0.022	30.584	-0.363	-0.363	0.000	0.000	0.000	0.000
207	A	268	ALA	0	0.013	0.009	30.891	-0.250	-0.250	0.000	0.000	0.000	0.000
208	A	269	PHE	0	-0.020	-0.023	24.051	-0.282	-0.282	0.000	0.000	0.000	0.000
209	A	270	PHE	0	-0.011	0.009	24.571	-0.079	-0.079	0.000	0.000	0.000	0.000
210	A	271	GLY	0	0.058	0.018	21.628	0.008	0.008	0.000	0.000	0.000	0.000
211	A	272	GLY	0	0.006	0.012	17.969	0.187	0.187	0.000	0.000	0.000	0.000
212	A	273	SER	0	0.000	-0.005	13.733	-0.399	-0.399	0.000	0.000	0.000	0.000
213	A	274	VAL	0	0.013	0.010	15.089	1.045	1.045	0.000	0.000	0.000	0.000
214	A	275	GLN	0	0.009	0.003	14.086	1.295	1.295	0.000	0.000	0.000	0.000
215	A	276	GLU	-1	-0.840	-0.914	16.663	-15.668	-15.668	0.000	0.000	0.000	0.000
216	A	277	VAL	0	0.003	0.024	19.000	0.986	0.986	0.000	0.000	0.000	0.000
217	A	278	GLN	0	0.006	0.004	20.098	0.576	0.576	0.000	0.000	0.000	0.000
218	A	279	ARG	1	0.783	0.884	16.858	17.276	17.276	0.000	0.000	0.000	0.000
219	A	280	LEU	0	-0.007	0.000	22.801	0.625	0.625	0.000	0.000	0.000	0.000
220	A	281	THR	0	0.016	-0.009	24.488	0.569	0.569	0.000	0.000	0.000	0.000
221	A	282	ARG	1	0.921	0.960	22.044	13.408	13.408	0.000	0.000	0.000	0.000
222	A	283	ALA	0	-0.052	-0.023	27.024	0.466	0.466	0.000	0.000	0.000	0.000
223	A	284	CYS	0	-0.029	-0.024	28.649	0.459	0.459	0.000	0.000	0.000	0.000
224	A	285	HIS	0	0.020	0.017	30.456	0.425	0.425	0.000	0.000	0.000	0.000
225	A	286	GLN	0	0.013	-0.007	29.799	0.056	0.056	0.000	0.000	0.000	0.000
226	A	287	ALA	0	-0.007	0.004	32.951	0.329	0.329	0.000	0.000	0.000	0.000
227	A	288	MET	0	-0.036	-0.019	33.290	0.357	0.357	0.000	0.000	0.000	0.000
228	A	289	MET	0	-0.002	0.004	35.901	0.216	0.216	0.000	0.000	0.000	0.000
229	A	290	VAL	0	-0.014	0.000	37.288	0.254	0.254	0.000	0.000	0.000	0.000
230	A	291	ASP	-1	-0.753	-0.853	39.013	-7.826	-7.826	0.000	0.000	0.000	0.000
231	A	292	GLN	0	-0.022	-0.014	40.582	0.086	0.086	0.000	0.000	0.000	0.000
232	A	293	ALA	0	-0.044	-0.020	41.948	0.202	0.202	0.000	0.000	0.000	0.000
233	A	294	ASN	0	-0.041	-0.015	42.777	0.247	0.247	0.000	0.000	0.000	0.000
234	A	295	GLY	0	-0.021	0.006	45.316	0.140	0.140	0.000	0.000	0.000	0.000
235	A	296	ILE	0	-0.083	-0.040	42.814	0.127	0.127	0.000	0.000	0.000	0.000
236	A	297	GLU	-1	-0.883	-0.930	42.273	-7.411	-7.411	0.000	0.000	0.000	0.000
237	A	298	ALA	0	-0.013	-0.007	39.239	0.133	0.133	0.000	0.000	0.000	0.000
238	A	299	VAL	0	-0.014	-0.015	41.293	0.002	0.002	0.000	0.000	0.000	0.000
239	A	300	TRP	0	0.016	0.014	38.839	0.127	0.127	0.000	0.000	0.000	0.000
240	A	301	HIS	0	-0.030	-0.040	37.664	-0.401	-0.401	0.000	0.000	0.000	0.000
241	A	302	ASP	-1	-0.734	-0.854	32.954	-9.219	-9.219	0.000	0.000	0.000	0.000
242	A	303	GLU	-1	-0.752	-0.847	33.146	-9.167	-9.167	0.000	0.000	0.000	0.000
243	A	304	SER	0	-0.037	-0.008	34.001	-0.050	-0.050	0.000	0.000	0.000	0.000
244	A	305	HIS	0	-0.014	-0.011	32.910	-0.303	-0.303	0.000	0.000	0.000	0.000
245	A	306	LEU	0	0.015	0.017	27.422	-0.260	-0.260	0.000	0.000	0.000	0.000
246	A	307	ASN	0	-0.017	-0.023	29.798	-0.353	-0.353	0.000	0.000	0.000	0.000
247	A	308	LYS	1	0.807	0.904	31.652	8.681	8.681	0.000	0.000	0.000	0.000
248	A	309	TYR	0	0.008	0.006	22.634	-0.041	-0.041	0.000	0.000	0.000	0.000
249	A	310	LEU	0	0.003	-0.015	25.098	-0.306	-0.306	0.000	0.000	0.000	0.000
250	A	311	LEU	0	-0.013	0.015	27.704	-0.203	-0.203	0.000	0.000	0.000	0.000
251	A	312	ARG	1	0.866	0.927	29.190	9.335	9.335	0.000	0.000	0.000	0.000
252	A	313	HIS	1	0.847	0.936	23.755	12.026	12.026	0.000	0.000	0.000	0.000
253	A	314	LYS	1	0.862	0.914	24.355	10.450	10.450	0.000	0.000	0.000	0.000
254	A	315	PRO	0	0.010	0.028	22.086	-0.632	-0.632	0.000	0.000	0.000	0.000
255	A	316	THR	0	0.019	-0.016	17.366	0.264	0.264	0.000	0.000	0.000	0.000
256	A	317	LYS	1	0.764	0.874	16.895	17.135	17.135	0.000	0.000	0.000	0.000
257	A	318	VAL	0	0.004	0.006	21.355	0.265	0.265	0.000	0.000	0.000	0.000
258	A	319	LEU	0	0.006	0.018	22.605	-0.164	-0.164	0.000	0.000	0.000	0.000
259	A	320	SER	0	0.022	-0.006	26.327	0.508	0.508	0.000	0.000	0.000	0.000
260	A	321	PRO	0	0.039	0.005	29.777	-0.139	-0.139	0.000	0.000	0.000	0.000
261	A	322	GLU	-1	-0.756	-0.857	29.857	-10.491	-10.491	0.000	0.000	0.000	0.000
262	A	323	TYR	0	-0.077	-0.079	24.509	0.056	0.056	0.000	0.000	0.000	0.000
263	A	324	LEU	0	-0.004	-0.004	29.501	-0.131	-0.131	0.000	0.000	0.000	0.000
264	A	325	TRP	0	-0.024	-0.016	32.398	0.105	0.105	0.000	0.000	0.000	0.000
265	A	326	ASP	-1	-0.777	-0.897	36.046	-7.705	-7.705	0.000	0.000	0.000	0.000
266	A	327	GLN	0	-0.002	0.001	39.598	0.028	0.028	0.000	0.000	0.000	0.000
267	A	328	GLN	0	-0.032	-0.010	41.683	0.082	0.082	0.000	0.000	0.000	0.000
268	A	329	LEU	0	-0.025	-0.012	42.228	0.173	0.173	0.000	0.000	0.000	0.000
269	A	330	LEU	0	-0.016	-0.006	39.880	0.116	0.116	0.000	0.000	0.000	0.000
270	A	331	GLY	0	0.023	0.027	43.140	-0.016	-0.016	0.000	0.000	0.000	0.000
271	A	332	TRP	0	-0.031	-0.045	37.355	-0.165	-0.165	0.000	0.000	0.000	0.000
272	A	333	PRO	0	0.002	0.021	39.436	0.110	0.110	0.000	0.000	0.000	0.000
273	A	334	ALA	0	0.036	-0.004	39.696	-0.198	-0.198	0.000	0.000	0.000	0.000
274	A	335	VAL	0	-0.012	0.009	35.793	-0.128	-0.128	0.000	0.000	0.000	0.000
275	A	336	LEU	0	-0.007	0.006	34.289	-0.371	-0.371	0.000	0.000	0.000	0.000
276	A	337	ARG	1	0.935	0.969	32.879	9.669	9.669	0.000	0.000	0.000	0.000
277	A	338	LYS	1	0.832	0.923	29.336	10.750	10.750	0.000	0.000	0.000	0.000
278	A	339	LEU	0	-0.011	0.001	33.842	-0.015	-0.015	0.000	0.000	0.000	0.000
279	A	340	ARG	1	0.779	0.872	27.212	11.512	11.512	0.000	0.000	0.000	0.000
280	A	341	PHE	0	0.026	0.010	29.806	-0.078	-0.078	0.000	0.000	0.000	0.000
281	A	342	THR	0	-0.013	-0.014	31.867	0.097	0.097	0.000	0.000	0.000	0.000
282	A	343	ALA	0	0.041	0.004	35.423	-0.054	-0.054	0.000	0.000	0.000	0.000
283	A	344	VAL	0	-0.035	-0.012	37.736	0.130	0.130	0.000	0.000	0.000	0.000
284	A	345	PRO	0	-0.039	-0.017	40.176	0.053	0.053	0.000	0.000	0.000	0.000
285	A	346	LYS	1	0.854	0.913	40.193	7.863	7.863	0.000	0.000	0.000	0.000
286	A	347	ASN	-1	-0.958	-0.965	45.077	-6.640	-6.640	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:62:PHE)