FMO DATABASE

FMODB ID: 9LRL2

Calculation Name: 1AX0-A-Xray547

Preferred Name:

Target Type:

Ligand 3-letter code: A2G | NAG | BMA | MAN | FUC | XYP | CA | MN

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 1AX0

Chain ID: A

ChEMBL ID:

UniProt ID: P16404

Base Structure: X-ray

Registration Date: 2025-09-02

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	239
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-2999844.708442
FMO2-HF: Nuclear repulsion	2909036.37604
FMO2-HF: Total energy	-90808.332402
FMO2-MP2: Total energy	-91077.899427

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:VAL)

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

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.
-195.648	-184.365	12.586	-11.088	-12.778	-0.132

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.772 / q_NPA : 0.885

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	THR	0	-0.036	-0.028	2.425	2.118	4.725	0.444	-1.073	-1.977	-0.005
4	A	4	ILE	0	-0.001	0.015	4.612	2.251	2.310	-0.001	-0.024	-0.034	0.000
236	A	236	SER	0	0.001	-0.013	3.144	-0.365	-0.001	0.101	-0.103	-0.361	0.000
237	A	237	LEU	0	0.013	0.010	3.777	3.972	4.473	0.005	-0.152	-0.354	0.000
238	A	238	PRO	0	-0.072	-0.043	2.317	-24.432	-21.887	5.310	-3.806	-4.048	-0.041
239	A	239	GLU	-2	-1.720	-1.852	1.938	-148.971	-143.764	6.727	-5.930	-6.004	-0.086
5	A	5	SER	0	-0.017	-0.019	8.384	0.725	0.725	0.000	0.000	0.000	0.000
6	A	6	PHE	0	-0.024	-0.003	11.056	0.299	0.299	0.000	0.000	0.000	0.000
7	A	7	SER	0	-0.013	-0.029	14.854	0.127	0.127	0.000	0.000	0.000	0.000
8	A	8	PHE	0	0.014	0.029	17.862	0.041	0.041	0.000	0.000	0.000	0.000
9	A	9	SER	0	0.014	-0.007	21.548	-0.028	-0.028	0.000	0.000	0.000	0.000
10	A	10	GLU	-1	-0.939	-0.955	23.891	-9.752	-9.752	0.000	0.000	0.000	0.000
11	A	11	PHE	0	-0.060	-0.045	23.010	-0.587	-0.587	0.000	0.000	0.000	0.000
12	A	12	GLU	-1	-0.825	-0.895	26.154	-10.997	-10.997	0.000	0.000	0.000	0.000
13	A	13	PRO	0	-0.016	-0.034	28.333	-0.201	-0.201	0.000	0.000	0.000	0.000
14	A	14	GLY	0	-0.024	-0.010	30.071	0.055	0.055	0.000	0.000	0.000	0.000
15	A	15	ASN	0	-0.050	-0.028	23.129	-0.560	-0.560	0.000	0.000	0.000	0.000
16	A	16	ASP	-1	-0.899	-0.947	23.685	-12.710	-12.710	0.000	0.000	0.000	0.000
17	A	17	ASN	0	-0.087	-0.046	19.335	-1.124	-1.124	0.000	0.000	0.000	0.000
18	A	18	LEU	0	-0.004	-0.001	20.401	-0.570	-0.570	0.000	0.000	0.000	0.000
19	A	19	THR	0	-0.035	-0.013	23.052	0.507	0.507	0.000	0.000	0.000	0.000
20	A	20	LEU	0	0.012	0.013	24.999	-0.126	-0.126	0.000	0.000	0.000	0.000
21	A	21	GLN	0	-0.028	-0.035	26.443	0.198	0.198	0.000	0.000	0.000	0.000
22	A	22	GLY	0	0.010	0.005	29.828	0.028	0.028	0.000	0.000	0.000	0.000
23	A	23	ALA	0	-0.047	-0.045	33.238	0.095	0.095	0.000	0.000	0.000	0.000
24	A	24	ALA	0	-0.024	0.015	29.698	0.125	0.125	0.000	0.000	0.000	0.000
25	A	25	LEU	0	-0.015	-0.009	31.793	0.006	0.006	0.000	0.000	0.000	0.000
26	A	26	ILE	0	0.002	0.008	26.763	-0.088	-0.088	0.000	0.000	0.000	0.000
27	A	27	THR	0	-0.023	-0.019	31.256	0.280	0.280	0.000	0.000	0.000	0.000
28	A	28	GLN	0	-0.006	-0.027	33.165	-0.283	-0.283	0.000	0.000	0.000	0.000
29	A	29	SER	0	-0.034	-0.012	34.949	0.101	0.101	0.000	0.000	0.000	0.000
30	A	30	GLY	0	0.072	0.056	30.622	-0.022	-0.022	0.000	0.000	0.000	0.000
31	A	31	VAL	0	-0.023	-0.001	29.381	-0.365	-0.365	0.000	0.000	0.000	0.000
32	A	32	LEU	0	-0.012	0.007	25.573	0.142	0.142	0.000	0.000	0.000	0.000
33	A	33	GLN	0	-0.021	-0.009	29.615	0.048	0.048	0.000	0.000	0.000	0.000
34	A	34	LEU	0	0.023	0.001	26.974	-0.031	-0.031	0.000	0.000	0.000	0.000
35	A	35	THR	0	0.003	0.016	31.126	0.008	0.008	0.000	0.000	0.000	0.000
36	A	36	LYS	1	0.953	0.980	34.818	7.363	7.363	0.000	0.000	0.000	0.000
37	A	37	ILE	0	0.043	0.036	37.509	0.151	0.151	0.000	0.000	0.000	0.000
38	A	38	ASN	0	-0.042	-0.024	40.076	-0.017	-0.017	0.000	0.000	0.000	0.000
39	A	39	GLN	0	0.003	-0.014	43.675	-0.043	-0.043	0.000	0.000	0.000	0.000
40	A	40	ASN	0	-0.024	-0.020	45.860	-0.039	-0.039	0.000	0.000	0.000	0.000
41	A	41	GLY	0	0.029	0.021	43.323	0.074	0.074	0.000	0.000	0.000	0.000
42	A	42	MET	0	-0.017	0.006	42.921	-0.123	-0.123	0.000	0.000	0.000	0.000
43	A	43	PRO	0	0.035	0.024	39.599	-0.028	-0.028	0.000	0.000	0.000	0.000
44	A	44	ALA	0	-0.042	-0.019	40.614	0.188	0.188	0.000	0.000	0.000	0.000
45	A	45	TRP	0	0.010	0.025	40.496	-0.128	-0.128	0.000	0.000	0.000	0.000
46	A	46	ASP	-1	-0.870	-0.924	40.884	-7.407	-7.407	0.000	0.000	0.000	0.000
47	A	47	SER	0	-0.032	0.008	37.606	-0.146	-0.146	0.000	0.000	0.000	0.000
48	A	48	THR	0	0.041	0.004	32.614	-0.117	-0.117	0.000	0.000	0.000	0.000
49	A	49	GLY	0	-0.012	-0.002	31.702	0.120	0.120	0.000	0.000	0.000	0.000
50	A	50	ARG	1	0.847	0.915	25.707	11.246	11.246	0.000	0.000	0.000	0.000
51	A	51	THR	0	0.014	0.004	23.219	0.333	0.333	0.000	0.000	0.000	0.000
52	A	52	LEU	0	-0.016	0.009	21.230	-0.294	-0.294	0.000	0.000	0.000	0.000
53	A	53	TYR	0	0.044	0.016	14.284	-0.194	-0.194	0.000	0.000	0.000	0.000
54	A	54	ALA	0	-0.043	-0.016	19.055	-0.209	-0.209	0.000	0.000	0.000	0.000
55	A	55	LYS	1	0.911	0.950	14.409	19.168	19.168	0.000	0.000	0.000	0.000
56	A	56	PRO	0	-0.012	0.012	15.121	-0.031	-0.031	0.000	0.000	0.000	0.000
57	A	57	VAL	0	-0.005	-0.016	9.897	-1.484	-1.484	0.000	0.000	0.000	0.000
58	A	58	HIS	1	0.821	0.907	7.563	36.387	36.387	0.000	0.000	0.000	0.000
59	A	59	ILE	0	-0.014	-0.012	8.718	-2.605	-2.605	0.000	0.000	0.000	0.000
60	A	60	TRP	0	-0.029	-0.037	9.532	-0.698	-0.698	0.000	0.000	0.000	0.000
61	A	61	ASP	-1	-0.745	-0.847	8.778	-28.606	-28.606	0.000	0.000	0.000	0.000
62	A	62	MET	0	-0.055	-0.028	10.549	1.062	1.062	0.000	0.000	0.000	0.000
63	A	63	THR	0	-0.102	-0.042	11.436	2.031	2.031	0.000	0.000	0.000	0.000
64	A	64	THR	0	-0.057	-0.054	8.441	0.734	0.734	0.000	0.000	0.000	0.000
65	A	65	GLY	0	-0.033	-0.004	11.522	1.062	1.062	0.000	0.000	0.000	0.000
66	A	66	THR	0	-0.017	-0.004	6.670	4.147	4.147	0.000	0.000	0.000	0.000
67	A	67	VAL	0	0.009	-0.026	8.267	1.790	1.790	0.000	0.000	0.000	0.000
68	A	68	ALA	0	-0.012	0.000	6.358	-1.845	-1.845	0.000	0.000	0.000	0.000
69	A	69	SER	0	-0.028	0.001	6.679	4.075	4.075	0.000	0.000	0.000	0.000
70	A	70	PHE	0	-0.017	-0.020	7.911	-2.035	-2.035	0.000	0.000	0.000	0.000
71	A	71	GLU	-1	-0.797	-0.882	10.628	-16.379	-16.379	0.000	0.000	0.000	0.000
72	A	72	THR	0	-0.060	-0.041	13.416	-0.343	-0.343	0.000	0.000	0.000	0.000
73	A	73	ARG	1	0.869	0.914	16.202	15.530	15.530	0.000	0.000	0.000	0.000
74	A	74	PHE	0	0.027	0.010	19.389	-0.228	-0.228	0.000	0.000	0.000	0.000
75	A	75	SER	0	0.003	0.006	22.631	0.100	0.100	0.000	0.000	0.000	0.000
76	A	76	PHE	0	-0.005	-0.011	26.323	-0.029	-0.029	0.000	0.000	0.000	0.000
77	A	77	SER	0	0.060	0.049	29.139	0.077	0.077	0.000	0.000	0.000	0.000
78	A	78	ILE	0	-0.048	-0.015	32.242	-0.102	-0.102	0.000	0.000	0.000	0.000
79	A	79	GLU	-1	-0.882	-0.921	35.313	-7.583	-7.583	0.000	0.000	0.000	0.000
80	A	80	GLN	0	-0.031	-0.040	38.634	0.134	0.134	0.000	0.000	0.000	0.000
81	A	81	PRO	0	-0.019	-0.004	41.518	0.124	0.124	0.000	0.000	0.000	0.000
82	A	82	TYR	0	-0.018	-0.013	44.762	0.239	0.239	0.000	0.000	0.000	0.000
83	A	83	THR	0	-0.002	-0.005	46.090	-0.049	-0.049	0.000	0.000	0.000	0.000
84	A	84	ARG	1	0.896	0.949	48.591	5.884	5.884	0.000	0.000	0.000	0.000
85	A	85	PRO	0	0.005	0.012	46.661	0.090	0.090	0.000	0.000	0.000	0.000
86	A	86	LEU	0	0.013	-0.001	43.780	0.011	0.011	0.000	0.000	0.000	0.000
87	A	87	PRO	0	-0.013	0.008	40.557	0.004	0.004	0.000	0.000	0.000	0.000
88	A	88	ALA	0	0.033	0.025	38.759	-0.014	-0.014	0.000	0.000	0.000	0.000
89	A	89	ASP	-1	-0.867	-0.974	35.710	-7.991	-7.991	0.000	0.000	0.000	0.000
90	A	90	GLY	0	0.061	0.040	33.014	-0.074	-0.074	0.000	0.000	0.000	0.000
91	A	91	LEU	0	-0.070	-0.038	27.270	0.019	0.019	0.000	0.000	0.000	0.000
92	A	92	VAL	0	-0.001	-0.003	24.873	-0.040	-0.040	0.000	0.000	0.000	0.000
93	A	93	PHE	0	0.030	0.021	16.496	-0.175	-0.175	0.000	0.000	0.000	0.000
94	A	94	PHE	0	-0.026	-0.026	21.238	0.127	0.127	0.000	0.000	0.000	0.000
95	A	95	MET	0	-0.004	0.001	13.353	-0.565	-0.565	0.000	0.000	0.000	0.000
96	A	96	GLY	0	0.064	0.037	18.813	0.452	0.452	0.000	0.000	0.000	0.000
97	A	97	PRO	0	0.002	0.005	19.475	-0.767	-0.767	0.000	0.000	0.000	0.000
98	A	98	THR	0	0.004	0.007	17.822	0.601	0.601	0.000	0.000	0.000	0.000
99	A	99	LYS	1	0.888	0.946	20.870	14.379	14.379	0.000	0.000	0.000	0.000
100	A	100	SER	0	0.048	0.053	23.464	0.879	0.879	0.000	0.000	0.000	0.000
101	A	101	LYS	1	0.871	0.919	25.462	11.267	11.267	0.000	0.000	0.000	0.000
102	A	102	PRO	0	-0.014	-0.009	28.621	-0.168	-0.168	0.000	0.000	0.000	0.000
103	A	103	ALA	0	-0.018	0.019	29.965	0.131	0.131	0.000	0.000	0.000	0.000
104	A	104	GLN	0	-0.029	-0.013	31.754	0.176	0.176	0.000	0.000	0.000	0.000
105	A	105	GLY	0	0.050	0.024	33.599	-0.231	-0.231	0.000	0.000	0.000	0.000
106	A	106	TYR	0	-0.090	-0.077	35.678	0.027	0.027	0.000	0.000	0.000	0.000
107	A	107	GLY	0	0.111	0.058	35.119	-0.240	-0.240	0.000	0.000	0.000	0.000
108	A	108	TYR	0	-0.076	-0.031	33.111	-0.048	-0.048	0.000	0.000	0.000	0.000
109	A	109	LEU	0	0.019	0.008	30.036	-0.389	-0.389	0.000	0.000	0.000	0.000
110	A	110	GLY	0	0.049	0.049	29.946	-0.277	-0.277	0.000	0.000	0.000	0.000
111	A	111	ILE	0	-0.058	-0.026	25.739	-0.341	-0.341	0.000	0.000	0.000	0.000
112	A	112	PHE	0	0.002	0.015	26.310	-0.198	-0.198	0.000	0.000	0.000	0.000
113	A	113	ASN	0	0.051	-0.011	30.707	0.286	0.286	0.000	0.000	0.000	0.000
114	A	114	ASN	0	-0.013	0.007	33.900	0.178	0.178	0.000	0.000	0.000	0.000
115	A	115	SER	0	0.068	0.046	34.127	-0.207	-0.207	0.000	0.000	0.000	0.000
116	A	116	LYS	1	0.890	0.941	34.378	8.166	8.166	0.000	0.000	0.000	0.000
117	A	117	GLN	0	0.068	0.040	30.407	0.018	0.018	0.000	0.000	0.000	0.000
118	A	118	ASP	-1	-0.862	-0.907	30.003	-9.865	-9.865	0.000	0.000	0.000	0.000
119	A	119	ASN	0	0.001	-0.013	26.340	-0.074	-0.074	0.000	0.000	0.000	0.000
120	A	120	SER	0	-0.026	-0.029	25.875	-0.517	-0.517	0.000	0.000	0.000	0.000
121	A	121	TYR	0	0.000	-0.009	26.403	-0.202	-0.202	0.000	0.000	0.000	0.000
122	A	122	GLN	0	-0.061	-0.017	21.502	-0.789	-0.789	0.000	0.000	0.000	0.000
123	A	123	THR	0	0.001	-0.021	21.284	-0.662	-0.662	0.000	0.000	0.000	0.000
124	A	124	LEU	0	-0.043	-0.012	17.374	0.324	0.324	0.000	0.000	0.000	0.000
125	A	125	GLY	0	0.016	-0.003	21.134	-0.203	-0.203	0.000	0.000	0.000	0.000
126	A	126	VAL	0	-0.033	-0.017	21.032	-0.039	-0.039	0.000	0.000	0.000	0.000
127	A	127	GLU	-1	-0.858	-0.921	23.793	-9.845	-9.845	0.000	0.000	0.000	0.000
128	A	128	PHE	0	-0.002	-0.030	24.583	-0.036	-0.036	0.000	0.000	0.000	0.000
129	A	129	ASP	-1	-0.808	-0.894	29.779	-8.576	-8.576	0.000	0.000	0.000	0.000
130	A	130	THR	0	-0.030	-0.070	33.033	0.109	0.109	0.000	0.000	0.000	0.000
131	A	131	PHE	0	-0.055	-0.033	36.502	0.346	0.346	0.000	0.000	0.000	0.000
132	A	132	SER	0	-0.035	-0.013	38.030	-0.077	-0.077	0.000	0.000	0.000	0.000
133	A	133	ASN	0	0.001	-0.009	36.953	0.356	0.356	0.000	0.000	0.000	0.000
134	A	134	PRO	0	-0.049	-0.041	39.991	0.004	0.004	0.000	0.000	0.000	0.000
135	A	135	TRP	0	-0.069	-0.039	34.852	0.216	0.216	0.000	0.000	0.000	0.000
136	A	136	ASP	-1	-0.780	-0.867	35.170	-8.769	-8.769	0.000	0.000	0.000	0.000
137	A	137	PRO	0	-0.039	-0.013	34.875	0.223	0.223	0.000	0.000	0.000	0.000
138	A	138	PRO	0	-0.002	0.000	37.969	0.009	0.009	0.000	0.000	0.000	0.000
139	A	139	GLN	0	-0.026	-0.021	37.690	0.056	0.056	0.000	0.000	0.000	0.000
140	A	140	VAL	0	0.006	0.035	36.766	-0.216	-0.216	0.000	0.000	0.000	0.000
141	A	141	PRO	0	0.012	0.002	34.422	0.237	0.237	0.000	0.000	0.000	0.000
142	A	142	HIS	1	0.775	0.883	31.774	8.980	8.980	0.000	0.000	0.000	0.000
143	A	143	ILE	0	0.005	0.012	26.525	-0.120	-0.120	0.000	0.000	0.000	0.000
144	A	144	GLY	0	0.023	0.002	28.020	0.276	0.276	0.000	0.000	0.000	0.000
145	A	145	ILE	0	-0.047	-0.018	22.694	-0.395	-0.395	0.000	0.000	0.000	0.000
146	A	146	ASP	-1	-0.789	-0.883	24.615	-10.507	-10.507	0.000	0.000	0.000	0.000
147	A	147	VAL	0	0.022	-0.014	22.309	-0.649	-0.649	0.000	0.000	0.000	0.000
148	A	148	ASN	0	-0.030	-0.012	23.577	0.266	0.266	0.000	0.000	0.000	0.000
149	A	149	SER	0	0.003	-0.013	26.317	0.542	0.542	0.000	0.000	0.000	0.000
150	A	150	ILE	0	0.040	0.041	28.648	-0.222	-0.222	0.000	0.000	0.000	0.000
151	A	151	ARG	1	0.769	0.888	31.036	9.084	9.084	0.000	0.000	0.000	0.000
152	A	152	SER	0	0.040	-0.004	28.602	-0.090	-0.090	0.000	0.000	0.000	0.000
153	A	153	ILE	0	-0.078	-0.029	23.794	0.272	0.272	0.000	0.000	0.000	0.000
154	A	154	LYS	1	0.835	0.919	26.729	10.579	10.579	0.000	0.000	0.000	0.000
155	A	155	THR	0	0.020	-0.001	28.668	-0.024	-0.024	0.000	0.000	0.000	0.000
156	A	156	GLN	0	-0.033	-0.016	29.698	0.008	0.008	0.000	0.000	0.000	0.000
157	A	157	PRO	0	-0.012	-0.006	31.566	-0.045	-0.045	0.000	0.000	0.000	0.000
158	A	158	PHE	0	-0.016	-0.001	31.739	-0.149	-0.149	0.000	0.000	0.000	0.000
159	A	159	GLN	0	0.007	0.005	34.847	0.190	0.190	0.000	0.000	0.000	0.000
160	A	160	LEU	0	0.015	0.005	35.081	-0.188	-0.188	0.000	0.000	0.000	0.000
161	A	161	ASP	-1	-0.804	-0.866	36.231	-7.651	-7.651	0.000	0.000	0.000	0.000
162	A	162	ASN	0	-0.012	-0.015	37.164	-0.275	-0.275	0.000	0.000	0.000	0.000
163	A	163	GLY	0	0.042	0.003	37.666	0.133	0.133	0.000	0.000	0.000	0.000
164	A	164	GLN	0	-0.074	-0.014	35.670	-0.198	-0.198	0.000	0.000	0.000	0.000
165	A	165	VAL	0	-0.021	-0.021	29.811	-0.139	-0.139	0.000	0.000	0.000	0.000
166	A	166	ALA	0	-0.004	0.011	29.523	0.011	0.011	0.000	0.000	0.000	0.000
167	A	167	ASN	0	-0.022	-0.007	25.551	-0.295	-0.295	0.000	0.000	0.000	0.000
168	A	168	VAL	0	0.017	0.006	22.066	0.164	0.164	0.000	0.000	0.000	0.000
169	A	169	VAL	0	-0.048	-0.021	18.371	-0.436	-0.436	0.000	0.000	0.000	0.000
170	A	170	ILE	0	0.014	0.007	17.696	0.459	0.459	0.000	0.000	0.000	0.000
171	A	171	LYS	1	0.846	0.915	11.708	18.940	18.940	0.000	0.000	0.000	0.000
172	A	172	TYR	0	-0.029	-0.025	11.782	0.520	0.520	0.000	0.000	0.000	0.000
173	A	173	ASP	-1	-0.798	-0.891	11.582	-20.746	-20.746	0.000	0.000	0.000	0.000
174	A	174	ALA	0	0.019	-0.003	9.364	1.077	1.077	0.000	0.000	0.000	0.000
175	A	175	SER	0	-0.052	-0.022	11.299	0.503	0.503	0.000	0.000	0.000	0.000
176	A	176	SER	0	-0.006	-0.010	12.654	0.889	0.889	0.000	0.000	0.000	0.000
177	A	177	LYS	1	0.850	0.909	14.681	17.949	17.949	0.000	0.000	0.000	0.000
178	A	178	ILE	0	0.012	0.013	16.075	0.811	0.811	0.000	0.000	0.000	0.000
179	A	179	LEU	0	-0.009	0.007	16.476	-0.933	-0.933	0.000	0.000	0.000	0.000
180	A	180	HIS	0	-0.069	-0.057	16.191	1.489	1.489	0.000	0.000	0.000	0.000
181	A	181	ALA	0	0.014	0.005	19.367	-0.601	-0.601	0.000	0.000	0.000	0.000
182	A	182	VAL	0	-0.027	-0.014	22.009	0.488	0.488	0.000	0.000	0.000	0.000
183	A	183	LEU	0	0.016	0.020	24.387	-0.261	-0.261	0.000	0.000	0.000	0.000
184	A	184	VAL	0	-0.008	-0.019	26.613	0.215	0.215	0.000	0.000	0.000	0.000
185	A	185	TYR	0	0.061	0.036	29.145	-0.144	-0.144	0.000	0.000	0.000	0.000
186	A	186	PRO	0	-0.052	-0.035	30.188	0.180	0.180	0.000	0.000	0.000	0.000
187	A	187	SER	0	-0.048	-0.035	32.904	0.061	0.061	0.000	0.000	0.000	0.000
188	A	188	SER	0	-0.020	-0.028	35.879	0.155	0.155	0.000	0.000	0.000	0.000
189	A	189	GLY	0	-0.038	-0.008	33.925	0.114	0.114	0.000	0.000	0.000	0.000
190	A	190	ALA	0	-0.021	0.002	33.773	-0.114	-0.114	0.000	0.000	0.000	0.000
191	A	191	ILE	0	-0.012	-0.013	28.193	-0.277	-0.277	0.000	0.000	0.000	0.000
192	A	192	TYR	0	0.017	0.014	29.411	0.304	0.304	0.000	0.000	0.000	0.000
193	A	193	THR	0	-0.012	-0.012	25.309	-0.457	-0.457	0.000	0.000	0.000	0.000
194	A	194	ILE	0	0.017	0.010	24.650	0.385	0.385	0.000	0.000	0.000	0.000
195	A	195	ALA	0	0.005	-0.002	22.259	-0.528	-0.528	0.000	0.000	0.000	0.000
196	A	196	GLU	-1	-0.838	-0.909	22.116	-10.712	-10.712	0.000	0.000	0.000	0.000
197	A	197	ILE	0	-0.028	-0.013	19.980	-0.687	-0.687	0.000	0.000	0.000	0.000
198	A	198	VAL	0	0.021	0.011	18.627	0.453	0.453	0.000	0.000	0.000	0.000
199	A	199	ASP	-1	-0.806	-0.883	16.567	-18.430	-18.430	0.000	0.000	0.000	0.000
200	A	200	VAL	0	0.054	0.017	13.126	0.503	0.503	0.000	0.000	0.000	0.000
201	A	201	LYS	1	0.890	0.954	12.862	21.396	21.396	0.000	0.000	0.000	0.000
202	A	202	GLN	0	-0.079	-0.032	16.543	0.873	0.873	0.000	0.000	0.000	0.000
203	A	203	VAL	0	-0.076	-0.032	18.990	0.807	0.807	0.000	0.000	0.000	0.000
204	A	204	LEU	0	0.019	0.015	15.274	0.511	0.511	0.000	0.000	0.000	0.000
205	A	205	PRO	0	0.017	0.023	17.553	-0.314	-0.314	0.000	0.000	0.000	0.000
206	A	206	GLU	-1	-0.833	-0.918	12.870	-22.341	-22.341	0.000	0.000	0.000	0.000
207	A	207	TRP	0	0.001	-0.010	10.827	-1.896	-1.896	0.000	0.000	0.000	0.000
208	A	208	VAL	0	-0.015	0.001	14.212	1.401	1.401	0.000	0.000	0.000	0.000
209	A	209	ASP	-1	-0.797	-0.899	15.641	-15.934	-15.934	0.000	0.000	0.000	0.000
210	A	210	VAL	0	-0.012	-0.016	14.521	0.097	0.097	0.000	0.000	0.000	0.000
211	A	211	GLY	0	0.026	-0.002	17.787	0.189	0.189	0.000	0.000	0.000	0.000
212	A	212	LEU	0	-0.016	0.020	20.975	-0.043	-0.043	0.000	0.000	0.000	0.000
213	A	213	SER	0	-0.030	-0.047	23.925	0.136	0.136	0.000	0.000	0.000	0.000
214	A	214	GLY	0	0.054	0.026	27.337	-0.053	-0.053	0.000	0.000	0.000	0.000
215	A	215	ALA	0	-0.024	-0.006	30.851	0.060	0.060	0.000	0.000	0.000	0.000
216	A	216	THR	0	-0.046	-0.022	34.493	0.017	0.017	0.000	0.000	0.000	0.000
217	A	217	GLY	0	0.106	0.061	38.157	-0.012	-0.012	0.000	0.000	0.000	0.000
218	A	218	ALA	0	-0.013	-0.017	40.953	0.087	0.087	0.000	0.000	0.000	0.000
219	A	219	GLN	0	-0.061	-0.034	43.384	0.279	0.279	0.000	0.000	0.000	0.000
220	A	220	ARG	1	0.910	0.928	45.577	5.946	5.946	0.000	0.000	0.000	0.000
221	A	221	ASP	-1	-0.855	-0.928	45.793	-6.335	-6.335	0.000	0.000	0.000	0.000
222	A	222	ALA	0	-0.019	0.017	43.306	-0.009	-0.009	0.000	0.000	0.000	0.000
223	A	223	ALA	0	-0.029	-0.027	40.580	-0.186	-0.186	0.000	0.000	0.000	0.000
224	A	224	GLU	-1	-0.734	-0.843	36.134	-8.122	-8.122	0.000	0.000	0.000	0.000
225	A	225	THR	0	-0.046	-0.009	36.437	-0.129	-0.129	0.000	0.000	0.000	0.000
226	A	226	HIS	1	0.816	0.875	31.828	8.639	8.639	0.000	0.000	0.000	0.000
227	A	227	ASP	-1	-0.793	-0.886	31.499	-8.899	-8.899	0.000	0.000	0.000	0.000
228	A	228	VAL	0	-0.003	-0.016	25.102	-0.073	-0.073	0.000	0.000	0.000	0.000
229	A	229	TYR	0	-0.019	-0.032	28.002	0.028	0.028	0.000	0.000	0.000	0.000
230	A	230	SER	0	0.015	0.010	23.363	-0.235	-0.235	0.000	0.000	0.000	0.000
231	A	231	TRP	0	-0.010	-0.019	18.483	0.108	0.108	0.000	0.000	0.000	0.000
232	A	232	SER	0	-0.026	0.008	16.515	-0.363	-0.363	0.000	0.000	0.000	0.000
233	A	233	PHE	0	0.037	0.022	10.858	0.219	0.219	0.000	0.000	0.000	0.000
234	A	234	GLN	0	-0.006	-0.009	9.054	-1.734	-1.734	0.000	0.000	0.000	0.000
235	A	235	ALA	0	0.023	0.012	7.977	1.243	1.243	0.000	0.000	0.000	0.000

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