FMO DATABASE

FMODB ID: 5R1LZ

Calculation Name: 1XU9-A-Xray547

Preferred Name: 11-beta-hydroxysteroid dehydrogenase 1

Target Type: SINGLE PROTEIN

Ligand Name: nadph dihydro-nicotinamide-adenine-dinucleotide phosphate | 3-[(3-cholamidopropyl)dimethylammonio]-1-propanesulfonate | 2-(n-morpholino)-ethanesulfonic acid

Ligand 3-letter code: NDP | CPS | MES

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 1XU9

Chain ID: A

ChEMBL ID: CHEMBL4235

UniProt ID: P28845

Base Structure: X-ray

Registration Date: 2025-10-03

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	269
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-3576811.050135
FMO2-HF: Nuclear repulsion	3471255.339068
FMO2-HF: Total energy	-105555.711068
FMO2-MP2: Total energy	-105856.681891

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:GLN)

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

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.
-1.0350000000001	0.90199999999998	0.001	-0.782	-1.155	-0.002

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.827 / q_NPA : 0.898

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	LEU	0	0.008	0.009	3.547	-1.941	-0.423	0.004	-0.734	-0.788	-0.002
4	A	24	ASN	0	-0.039	-0.018	4.672	0.109	0.276	-0.001	-0.003	-0.162	0.000
233	A	253	GLN	0	-0.026	-0.012	4.521	-10.572	-10.592	-0.001	-0.017	0.038	0.000
234	A	254	GLU	-1	-0.853	-0.912	4.151	-50.626	-50.354	-0.001	-0.028	-0.243	0.000
5	A	25	GLU	-1	-0.921	-0.968	7.517	-20.813	-20.813	0.000	0.000	0.000	0.000
6	A	26	GLU	-1	-0.929	-0.960	10.963	-17.127	-17.127	0.000	0.000	0.000	0.000
7	A	27	PHE	0	-0.008	-0.029	13.882	-0.241	-0.241	0.000	0.000	0.000	0.000
8	A	28	ARG	1	0.987	0.982	14.798	19.514	19.514	0.000	0.000	0.000	0.000
9	A	29	PRO	0	0.024	0.018	17.689	-0.712	-0.712	0.000	0.000	0.000	0.000
10	A	30	GLU	-1	-0.846	-0.946	19.965	-14.752	-14.752	0.000	0.000	0.000	0.000
11	A	31	MET	0	-0.102	-0.016	12.633	-0.450	-0.450	0.000	0.000	0.000	0.000
12	A	32	LEU	0	-0.034	-0.037	15.945	-0.830	-0.830	0.000	0.000	0.000	0.000
13	A	33	GLN	0	0.025	0.030	18.415	0.518	0.518	0.000	0.000	0.000	0.000
14	A	34	GLY	0	-0.031	-0.017	20.694	-0.353	-0.353	0.000	0.000	0.000	0.000
15	A	35	LYS	1	0.825	0.927	15.034	19.466	19.466	0.000	0.000	0.000	0.000
16	A	36	LYS	1	0.857	0.917	19.121	14.452	14.452	0.000	0.000	0.000	0.000
17	A	37	VAL	0	-0.005	-0.007	17.818	-1.030	-1.030	0.000	0.000	0.000	0.000
18	A	38	ILE	0	0.013	0.018	19.214	0.953	0.953	0.000	0.000	0.000	0.000
19	A	39	VAL	0	-0.006	0.000	19.601	-0.745	-0.745	0.000	0.000	0.000	0.000
20	A	40	THR	0	0.045	-0.006	21.610	0.662	0.662	0.000	0.000	0.000	0.000
21	A	41	GLY	0	-0.002	-0.002	23.634	-0.158	-0.158	0.000	0.000	0.000	0.000
22	A	42	ALA	0	-0.002	0.003	24.792	0.053	0.053	0.000	0.000	0.000	0.000
23	A	43	SER	0	0.026	0.011	26.737	0.095	0.095	0.000	0.000	0.000	0.000
24	A	44	LYS	1	0.935	0.944	29.464	10.003	10.003	0.000	0.000	0.000	0.000
25	A	45	GLY	0	-0.003	0.001	28.058	-0.272	-0.272	0.000	0.000	0.000	0.000
26	A	46	ILE	0	0.105	0.041	21.795	0.194	0.194	0.000	0.000	0.000	0.000
27	A	47	GLY	0	0.055	0.030	22.997	-0.316	-0.316	0.000	0.000	0.000	0.000
28	A	48	ARG	1	0.836	0.945	24.053	10.053	10.053	0.000	0.000	0.000	0.000
29	A	49	GLU	-1	-0.846	-0.937	25.100	-10.911	-10.911	0.000	0.000	0.000	0.000
30	A	50	MET	0	-0.024	0.007	19.424	-0.478	-0.478	0.000	0.000	0.000	0.000
31	A	51	ALA	0	0.013	0.010	22.422	-0.209	-0.209	0.000	0.000	0.000	0.000
32	A	52	TYR	0	0.021	-0.015	24.514	0.301	0.301	0.000	0.000	0.000	0.000
33	A	53	HIS	0	-0.023	0.000	22.071	0.405	0.405	0.000	0.000	0.000	0.000
34	A	54	LEU	0	0.027	0.003	18.617	-0.045	-0.045	0.000	0.000	0.000	0.000
35	A	55	ALA	0	-0.046	-0.024	22.522	0.070	0.070	0.000	0.000	0.000	0.000
36	A	56	LYS	1	0.896	0.944	25.586	11.915	11.915	0.000	0.000	0.000	0.000
37	A	57	MET	0	-0.055	-0.009	19.773	-0.266	-0.266	0.000	0.000	0.000	0.000
38	A	58	GLY	0	0.042	0.039	23.418	-0.220	-0.220	0.000	0.000	0.000	0.000
39	A	59	ALA	0	-0.036	-0.009	21.383	-0.160	-0.160	0.000	0.000	0.000	0.000
40	A	60	HIS	0	-0.015	0.015	22.725	0.910	0.910	0.000	0.000	0.000	0.000
41	A	61	VAL	0	0.015	-0.002	22.671	-0.671	-0.671	0.000	0.000	0.000	0.000
42	A	62	VAL	0	0.003	-0.007	23.764	0.677	0.677	0.000	0.000	0.000	0.000
43	A	63	VAL	0	-0.006	0.000	24.321	-0.481	-0.481	0.000	0.000	0.000	0.000
44	A	64	THR	0	0.013	-0.002	25.294	0.412	0.412	0.000	0.000	0.000	0.000
45	A	65	ALA	0	-0.016	-0.029	27.505	-0.259	-0.259	0.000	0.000	0.000	0.000
46	A	66	ARG	1	0.969	0.992	30.177	9.608	9.608	0.000	0.000	0.000	0.000
47	A	67	SER	0	-0.063	-0.021	33.594	0.203	0.203	0.000	0.000	0.000	0.000
48	A	68	LYS	1	0.988	0.973	34.449	7.624	7.624	0.000	0.000	0.000	0.000
49	A	69	GLU	-1	-0.779	-0.864	36.330	-8.236	-8.236	0.000	0.000	0.000	0.000
50	A	70	THR	0	-0.060	-0.045	34.510	-0.083	-0.083	0.000	0.000	0.000	0.000
51	A	71	LEU	0	0.026	0.008	29.821	-0.116	-0.116	0.000	0.000	0.000	0.000
52	A	72	GLN	0	0.001	0.004	32.950	-0.144	-0.144	0.000	0.000	0.000	0.000
53	A	73	LYS	1	0.953	0.982	35.553	8.077	8.077	0.000	0.000	0.000	0.000
54	A	74	VAL	0	-0.026	0.004	28.879	-0.020	-0.020	0.000	0.000	0.000	0.000
55	A	75	VAL	0	0.056	0.023	30.612	-0.151	-0.151	0.000	0.000	0.000	0.000
56	A	76	SER	0	0.038	0.018	32.090	-0.008	-0.008	0.000	0.000	0.000	0.000
57	A	77	HIS	1	0.845	0.906	31.819	9.465	9.465	0.000	0.000	0.000	0.000
58	A	78	CYS	0	-0.043	-0.026	28.542	-0.287	-0.287	0.000	0.000	0.000	0.000
59	A	79	LEU	0	0.008	0.002	30.313	-0.164	-0.164	0.000	0.000	0.000	0.000
60	A	80	GLU	-1	-0.885	-0.926	32.684	-8.670	-8.670	0.000	0.000	0.000	0.000
61	A	81	LEU	0	-0.105	-0.052	29.072	0.034	0.034	0.000	0.000	0.000	0.000
62	A	82	GLY	0	0.027	0.027	29.757	-0.255	-0.255	0.000	0.000	0.000	0.000
63	A	83	ALA	0	-0.022	-0.012	27.144	-0.302	-0.302	0.000	0.000	0.000	0.000
64	A	84	ALA	0	-0.039	0.000	26.139	0.415	0.415	0.000	0.000	0.000	0.000
65	A	85	SER	0	-0.046	-0.051	27.276	0.330	0.330	0.000	0.000	0.000	0.000
66	A	86	ALA	0	0.023	0.011	27.283	-0.457	-0.457	0.000	0.000	0.000	0.000
67	A	87	HIS	0	0.026	0.021	28.485	0.587	0.587	0.000	0.000	0.000	0.000
68	A	88	TYR	0	-0.017	-0.027	28.845	-0.292	-0.292	0.000	0.000	0.000	0.000
69	A	89	ILE	0	0.028	0.030	28.064	0.216	0.216	0.000	0.000	0.000	0.000
70	A	90	ALA	0	-0.027	-0.012	30.230	-0.275	-0.275	0.000	0.000	0.000	0.000
71	A	91	GLY	0	0.048	0.020	32.227	0.174	0.174	0.000	0.000	0.000	0.000
72	A	92	THR	0	-0.036	-0.035	31.434	-0.236	-0.236	0.000	0.000	0.000	0.000
73	A	93	MET	0	0.027	0.027	25.028	0.029	0.029	0.000	0.000	0.000	0.000
74	A	94	GLU	-1	-0.867	-0.933	28.481	-9.408	-9.408	0.000	0.000	0.000	0.000
75	A	95	ASP	-1	-0.851	-0.918	31.266	-9.596	-9.596	0.000	0.000	0.000	0.000
76	A	96	MET	0	0.004	0.004	27.260	-0.492	-0.492	0.000	0.000	0.000	0.000
77	A	97	THR	0	0.034	0.025	28.254	-0.343	-0.343	0.000	0.000	0.000	0.000
78	A	98	PHE	0	-0.018	-0.003	28.812	-0.144	-0.144	0.000	0.000	0.000	0.000
79	A	99	ALA	0	-0.005	-0.017	25.262	-0.249	-0.249	0.000	0.000	0.000	0.000
80	A	100	GLU	-1	-0.935	-0.966	25.200	-12.009	-12.009	0.000	0.000	0.000	0.000
81	A	101	GLN	0	-0.002	-0.014	26.130	-0.086	-0.086	0.000	0.000	0.000	0.000
82	A	102	PHE	0	-0.007	-0.005	23.472	-0.013	-0.013	0.000	0.000	0.000	0.000
83	A	103	VAL	0	0.004	0.004	20.931	-0.070	-0.070	0.000	0.000	0.000	0.000
84	A	104	ALA	0	0.029	0.022	24.055	-0.200	-0.200	0.000	0.000	0.000	0.000
85	A	105	GLN	0	-0.037	-0.019	26.063	0.193	0.193	0.000	0.000	0.000	0.000
86	A	106	ALA	0	0.022	-0.002	24.598	0.132	0.132	0.000	0.000	0.000	0.000
87	A	107	GLY	0	0.032	0.018	23.269	-0.139	-0.139	0.000	0.000	0.000	0.000
88	A	108	LYS	1	0.937	0.961	24.025	10.007	10.007	0.000	0.000	0.000	0.000
89	A	109	LEU	0	-0.050	-0.016	27.369	0.182	0.182	0.000	0.000	0.000	0.000
90	A	110	MET	0	-0.004	0.023	21.899	0.102	0.102	0.000	0.000	0.000	0.000
91	A	111	GLY	0	0.031	0.037	25.120	-0.156	-0.156	0.000	0.000	0.000	0.000
92	A	112	GLY	0	-0.043	-0.029	21.515	-0.336	-0.336	0.000	0.000	0.000	0.000
93	A	113	LEU	0	0.017	-0.020	17.488	0.405	0.405	0.000	0.000	0.000	0.000
94	A	114	ASP	-1	-0.788	-0.864	15.241	-19.084	-19.084	0.000	0.000	0.000	0.000
95	A	115	MET	0	-0.022	-0.015	12.251	-1.514	-1.514	0.000	0.000	0.000	0.000
96	A	116	LEU	0	0.016	0.015	14.627	1.534	1.534	0.000	0.000	0.000	0.000
97	A	117	ILE	0	0.002	-0.006	15.400	-1.011	-1.011	0.000	0.000	0.000	0.000
98	A	118	LEU	0	-0.017	-0.003	16.553	1.319	1.319	0.000	0.000	0.000	0.000
99	A	119	ASN	0	-0.004	-0.030	18.658	-0.562	-0.562	0.000	0.000	0.000	0.000
100	A	120	HIS	0	-0.052	0.015	21.296	0.404	0.404	0.000	0.000	0.000	0.000
101	A	121	ILE	0	0.007	0.016	23.986	-0.392	-0.392	0.000	0.000	0.000	0.000
102	A	122	THR	0	0.000	0.003	26.630	0.451	0.451	0.000	0.000	0.000	0.000
103	A	123	ASN	0	-0.066	-0.040	30.183	-0.295	-0.295	0.000	0.000	0.000	0.000
104	A	124	THR	0	0.011	0.000	29.387	0.178	0.178	0.000	0.000	0.000	0.000
105	A	125	SER	0	-0.014	-0.015	32.727	0.033	0.033	0.000	0.000	0.000	0.000
106	A	126	LEU	0	0.011	0.016	32.391	-0.110	-0.110	0.000	0.000	0.000	0.000
107	A	127	ASN	0	0.002	-0.009	35.675	0.440	0.440	0.000	0.000	0.000	0.000
108	A	128	LEU	0	0.045	0.033	36.655	-0.271	-0.271	0.000	0.000	0.000	0.000
109	A	129	PHE	0	-0.023	0.009	36.230	0.018	0.018	0.000	0.000	0.000	0.000
110	A	130	HIS	1	0.841	0.899	38.114	8.217	8.217	0.000	0.000	0.000	0.000
111	A	131	ASP	-1	-0.827	-0.910	40.594	-7.450	-7.450	0.000	0.000	0.000	0.000
112	A	132	ASP	-1	-0.849	-0.911	37.639	-8.507	-8.507	0.000	0.000	0.000	0.000
113	A	133	ILE	0	0.019	-0.020	36.618	-0.341	-0.341	0.000	0.000	0.000	0.000
114	A	134	HIS	0	0.006	0.001	35.914	-0.252	-0.252	0.000	0.000	0.000	0.000
115	A	135	HIS	0	0.010	0.012	32.641	-0.187	-0.187	0.000	0.000	0.000	0.000
116	A	136	VAL	0	0.019	0.014	31.680	-0.383	-0.383	0.000	0.000	0.000	0.000
117	A	137	ARG	1	0.983	0.994	31.053	8.702	8.702	0.000	0.000	0.000	0.000
118	A	138	LYS	1	0.850	0.917	30.803	8.750	8.750	0.000	0.000	0.000	0.000
119	A	139	SER	0	-0.022	-0.026	28.643	-0.316	-0.316	0.000	0.000	0.000	0.000
120	A	140	MET	0	-0.012	0.006	24.748	-0.530	-0.530	0.000	0.000	0.000	0.000
121	A	141	GLU	-1	-0.877	-0.942	26.135	-11.144	-11.144	0.000	0.000	0.000	0.000
122	A	142	VAL	0	-0.032	-0.020	26.493	-0.404	-0.404	0.000	0.000	0.000	0.000
123	A	143	ASN	0	-0.021	-0.033	24.259	-0.169	-0.169	0.000	0.000	0.000	0.000
124	A	144	PHE	0	0.010	0.003	19.820	-0.554	-0.554	0.000	0.000	0.000	0.000
125	A	145	LEU	0	0.034	0.028	21.801	-0.611	-0.611	0.000	0.000	0.000	0.000
126	A	146	SER	0	0.046	0.012	23.243	-0.480	-0.480	0.000	0.000	0.000	0.000
127	A	147	TYR	0	-0.064	-0.053	18.085	-0.493	-0.493	0.000	0.000	0.000	0.000
128	A	148	VAL	0	0.038	0.034	18.830	-0.888	-0.888	0.000	0.000	0.000	0.000
129	A	149	VAL	0	0.006	0.006	19.910	-0.391	-0.391	0.000	0.000	0.000	0.000
130	A	150	LEU	0	-0.032	-0.024	20.485	-0.078	-0.078	0.000	0.000	0.000	0.000
131	A	151	THR	0	0.007	-0.020	15.024	-0.823	-0.823	0.000	0.000	0.000	0.000
132	A	152	VAL	0	-0.036	-0.017	17.475	-0.638	-0.638	0.000	0.000	0.000	0.000
133	A	153	ALA	0	0.027	0.011	19.595	-0.061	-0.061	0.000	0.000	0.000	0.000
134	A	154	ALA	0	0.009	0.004	17.304	0.157	0.157	0.000	0.000	0.000	0.000
135	A	155	LEU	0	-0.013	0.004	13.293	-0.519	-0.519	0.000	0.000	0.000	0.000
136	A	156	PRO	0	0.008	-0.003	16.009	-0.840	-0.840	0.000	0.000	0.000	0.000
137	A	157	MET	0	-0.041	-0.003	18.174	0.090	0.090	0.000	0.000	0.000	0.000
138	A	158	LEU	0	-0.025	-0.004	12.911	-0.447	-0.447	0.000	0.000	0.000	0.000
139	A	159	LYS	1	0.936	0.966	13.184	18.663	18.663	0.000	0.000	0.000	0.000
140	A	160	GLN	0	-0.035	-0.004	14.411	-0.455	-0.455	0.000	0.000	0.000	0.000
141	A	161	SER	0	-0.001	-0.019	14.871	-0.329	-0.329	0.000	0.000	0.000	0.000
142	A	162	ASN	0	-0.027	-0.008	9.580	-1.736	-1.736	0.000	0.000	0.000	0.000
143	A	163	GLY	0	0.081	0.051	9.914	-2.612	-2.612	0.000	0.000	0.000	0.000
144	A	164	SER	0	-0.046	-0.043	8.769	-3.021	-3.021	0.000	0.000	0.000	0.000
145	A	165	ILE	0	-0.013	-0.003	10.184	2.820	2.820	0.000	0.000	0.000	0.000
146	A	166	VAL	0	0.001	-0.002	10.861	-2.171	-2.171	0.000	0.000	0.000	0.000
147	A	167	VAL	0	0.033	0.018	13.208	1.749	1.749	0.000	0.000	0.000	0.000
148	A	168	VAL	0	0.019	0.017	15.202	-0.494	-0.494	0.000	0.000	0.000	0.000
149	A	169	SER	0	0.036	0.014	17.569	1.092	1.092	0.000	0.000	0.000	0.000
150	A	170	SER	0	-0.031	-0.014	19.139	0.649	0.649	0.000	0.000	0.000	0.000
151	A	171	LEU	0	0.095	0.057	20.690	-0.397	-0.397	0.000	0.000	0.000	0.000
152	A	172	ALA	0	0.004	-0.004	22.368	-0.035	-0.035	0.000	0.000	0.000	0.000
153	A	173	GLY	0	-0.005	0.005	20.776	0.410	0.410	0.000	0.000	0.000	0.000
154	A	174	LYS	1	0.763	0.874	13.958	19.940	19.940	0.000	0.000	0.000	0.000
155	A	175	VAL	0	0.008	0.003	20.380	0.122	0.122	0.000	0.000	0.000	0.000
156	A	176	ALA	0	0.022	0.008	23.964	0.067	0.067	0.000	0.000	0.000	0.000
157	A	177	TYR	0	0.014	0.003	25.280	0.026	0.026	0.000	0.000	0.000	0.000
158	A	178	PRO	0	0.026	0.014	29.873	0.053	0.053	0.000	0.000	0.000	0.000
159	A	179	MET	0	-0.034	-0.025	32.850	-0.136	-0.136	0.000	0.000	0.000	0.000
160	A	180	VAL	0	0.056	0.029	29.000	0.020	0.020	0.000	0.000	0.000	0.000
161	A	181	ALA	0	0.015	0.013	29.905	-0.354	-0.354	0.000	0.000	0.000	0.000
162	A	182	ALA	0	0.023	0.012	29.636	-0.316	-0.316	0.000	0.000	0.000	0.000
163	A	183	TYR	0	-0.011	-0.018	24.133	-0.222	-0.222	0.000	0.000	0.000	0.000
164	A	184	SER	0	-0.016	-0.009	25.626	-0.430	-0.430	0.000	0.000	0.000	0.000
165	A	185	ALA	0	0.046	0.023	24.569	-0.572	-0.572	0.000	0.000	0.000	0.000
166	A	186	SER	0	0.006	-0.016	24.226	-0.474	-0.474	0.000	0.000	0.000	0.000
167	A	187	LYS	1	0.858	0.925	20.930	13.870	13.870	0.000	0.000	0.000	0.000
168	A	188	PHE	0	0.007	0.005	19.851	-0.953	-0.953	0.000	0.000	0.000	0.000
169	A	189	ALA	0	-0.020	-0.001	19.629	-0.793	-0.793	0.000	0.000	0.000	0.000
170	A	190	LEU	0	-0.026	-0.004	17.272	-0.675	-0.675	0.000	0.000	0.000	0.000
171	A	191	ASP	-1	-0.745	-0.814	14.644	-22.220	-22.220	0.000	0.000	0.000	0.000
172	A	192	GLY	0	0.009	0.003	15.014	-1.162	-1.162	0.000	0.000	0.000	0.000
173	A	193	PHE	0	0.030	0.015	16.266	-0.448	-0.448	0.000	0.000	0.000	0.000
174	A	194	PHE	0	0.002	-0.013	12.347	-0.873	-0.873	0.000	0.000	0.000	0.000
175	A	195	SER	0	-0.034	-0.046	10.877	-3.566	-3.566	0.000	0.000	0.000	0.000
176	A	196	SER	0	-0.038	-0.009	11.579	-1.355	-1.355	0.000	0.000	0.000	0.000
177	A	197	ILE	0	0.028	0.015	12.025	-1.723	-1.723	0.000	0.000	0.000	0.000
178	A	198	ARG	1	0.825	0.924	5.705	33.779	33.779	0.000	0.000	0.000	0.000
179	A	199	LYS	1	0.837	0.900	7.575	24.614	24.614	0.000	0.000	0.000	0.000
180	A	200	GLU	-1	-0.814	-0.898	9.507	-21.219	-21.219	0.000	0.000	0.000	0.000
181	A	201	TYR	0	-0.014	-0.018	8.581	1.610	1.610	0.000	0.000	0.000	0.000
182	A	202	SER	0	-0.033	-0.004	6.072	-1.743	-1.743	0.000	0.000	0.000	0.000
183	A	203	VAL	0	-0.001	-0.005	7.353	0.376	0.376	0.000	0.000	0.000	0.000
184	A	204	SER	0	0.000	-0.006	10.763	1.826	1.826	0.000	0.000	0.000	0.000
185	A	205	ARG	1	0.904	0.956	9.013	27.194	27.194	0.000	0.000	0.000	0.000
186	A	206	VAL	0	-0.005	0.008	9.891	1.749	1.749	0.000	0.000	0.000	0.000
187	A	207	ASN	0	-0.009	0.003	7.018	-6.349	-6.349	0.000	0.000	0.000	0.000
188	A	208	VAL	0	-0.033	-0.025	8.019	1.099	1.099	0.000	0.000	0.000	0.000
189	A	209	SER	0	0.011	0.026	5.431	-2.046	-2.046	0.000	0.000	0.000	0.000
190	A	210	ILE	0	0.000	0.001	6.170	5.324	5.324	0.000	0.000	0.000	0.000
191	A	211	THR	0	0.011	-0.008	7.733	-2.068	-2.068	0.000	0.000	0.000	0.000
192	A	212	LEU	0	-0.041	-0.016	9.606	2.858	2.858	0.000	0.000	0.000	0.000
193	A	213	CYS	0	-0.016	-0.005	12.485	-0.476	-0.476	0.000	0.000	0.000	0.000
194	A	214	VAL	0	-0.005	-0.004	15.127	1.273	1.273	0.000	0.000	0.000	0.000
195	A	215	LEU	0	-0.006	-0.005	17.337	0.153	0.153	0.000	0.000	0.000	0.000
196	A	216	GLY	0	0.028	0.008	20.451	0.351	0.351	0.000	0.000	0.000	0.000
197	A	217	LEU	0	-0.040	-0.007	23.528	0.094	0.094	0.000	0.000	0.000	0.000
198	A	218	ILE	0	0.053	0.028	22.839	-0.023	-0.023	0.000	0.000	0.000	0.000
199	A	219	ASP	-1	-0.784	-0.878	26.923	-10.443	-10.443	0.000	0.000	0.000	0.000
200	A	220	THR	0	-0.064	-0.046	27.415	0.280	0.280	0.000	0.000	0.000	0.000
201	A	221	GLU	-1	-0.863	-0.943	30.442	-8.449	-8.449	0.000	0.000	0.000	0.000
202	A	222	THR	0	-0.037	-0.032	30.866	0.327	0.327	0.000	0.000	0.000	0.000
203	A	223	ALA	0	0.047	0.035	29.809	0.174	0.174	0.000	0.000	0.000	0.000
204	A	224	MET	0	0.002	0.007	31.522	0.322	0.322	0.000	0.000	0.000	0.000
205	A	225	LYS	1	0.845	0.923	34.907	8.564	8.564	0.000	0.000	0.000	0.000
206	A	226	ALA	0	-0.017	0.012	33.747	0.192	0.192	0.000	0.000	0.000	0.000
207	A	227	VAL	0	0.005	0.009	32.457	0.093	0.093	0.000	0.000	0.000	0.000
208	A	228	SER	0	0.024	0.004	35.645	0.259	0.259	0.000	0.000	0.000	0.000
209	A	229	GLY	0	0.036	0.011	38.010	-0.138	-0.138	0.000	0.000	0.000	0.000
210	A	230	ILE	0	0.078	0.024	37.540	-0.110	-0.110	0.000	0.000	0.000	0.000
211	A	231	VAL	0	0.022	0.032	32.886	-0.157	-0.157	0.000	0.000	0.000	0.000
212	A	232	HIS	1	0.793	0.868	33.581	8.193	8.193	0.000	0.000	0.000	0.000
213	A	233	MET	0	-0.028	-0.014	34.325	-0.065	-0.065	0.000	0.000	0.000	0.000
214	A	234	GLN	0	0.028	0.018	31.270	-0.149	-0.149	0.000	0.000	0.000	0.000
215	A	235	ALA	0	-0.038	-0.002	29.077	-0.373	-0.373	0.000	0.000	0.000	0.000
216	A	236	ALA	0	0.040	0.022	25.019	0.165	0.165	0.000	0.000	0.000	0.000
217	A	237	PRO	0	0.043	0.016	26.047	0.051	0.051	0.000	0.000	0.000	0.000
218	A	238	LYS	1	0.885	0.929	25.209	9.694	9.694	0.000	0.000	0.000	0.000
219	A	239	GLU	-1	-0.901	-0.953	24.573	-11.810	-11.810	0.000	0.000	0.000	0.000
220	A	240	GLU	-1	-0.803	-0.860	21.997	-13.474	-13.474	0.000	0.000	0.000	0.000
221	A	241	CYS	0	-0.021	-0.001	20.793	-0.992	-0.992	0.000	0.000	0.000	0.000
222	A	242	ALA	0	-0.001	-0.019	19.592	-0.905	-0.905	0.000	0.000	0.000	0.000
223	A	243	LEU	0	0.024	0.022	19.389	-0.725	-0.725	0.000	0.000	0.000	0.000
224	A	244	GLU	-1	-0.813	-0.894	16.477	-18.289	-18.289	0.000	0.000	0.000	0.000
225	A	245	ILE	0	-0.056	-0.030	14.881	-1.673	-1.673	0.000	0.000	0.000	0.000
226	A	246	ILE	0	-0.017	-0.004	14.177	-1.539	-1.539	0.000	0.000	0.000	0.000
227	A	247	LYS	1	0.855	0.919	14.084	15.772	15.772	0.000	0.000	0.000	0.000
228	A	248	GLY	0	0.026	0.013	10.651	-1.824	-1.824	0.000	0.000	0.000	0.000
229	A	249	GLY	0	-0.023	-0.015	9.415	-3.584	-3.584	0.000	0.000	0.000	0.000
230	A	250	ALA	0	-0.009	-0.008	9.665	-2.460	-2.460	0.000	0.000	0.000	0.000
231	A	251	LEU	0	0.024	0.009	8.864	-1.437	-1.437	0.000	0.000	0.000	0.000
232	A	252	ARG	1	0.808	0.913	5.022	33.402	33.402	0.000	0.000	0.000	0.000
235	A	255	GLU	-1	-0.809	-0.873	6.726	-20.226	-20.226	0.000	0.000	0.000	0.000
236	A	256	VAL	0	0.014	0.011	9.971	-0.934	-0.934	0.000	0.000	0.000	0.000
237	A	257	TYR	0	-0.073	-0.063	12.359	1.582	1.582	0.000	0.000	0.000	0.000
238	A	258	TYR	0	-0.044	-0.062	15.843	0.075	0.075	0.000	0.000	0.000	0.000
239	A	259	ASP	-1	-0.777	-0.908	18.974	-12.174	-12.174	0.000	0.000	0.000	0.000
240	A	260	SER	0	0.001	0.008	22.660	-0.222	-0.222	0.000	0.000	0.000	0.000
241	A	261	SER	0	-0.007	0.005	25.112	0.183	0.183	0.000	0.000	0.000	0.000
242	A	262	LEU	0	0.065	0.015	21.012	-0.469	-0.469	0.000	0.000	0.000	0.000
243	A	263	TRP	0	0.012	0.003	22.108	-0.548	-0.548	0.000	0.000	0.000	0.000
244	A	264	THR	0	-0.006	-0.020	22.149	-0.178	-0.178	0.000	0.000	0.000	0.000
245	A	265	THR	0	-0.047	-0.024	18.175	-0.653	-0.653	0.000	0.000	0.000	0.000
246	A	266	LEU	0	-0.020	-0.007	17.621	-1.189	-1.189	0.000	0.000	0.000	0.000
247	A	267	LEU	0	0.005	-0.004	18.971	-0.460	-0.460	0.000	0.000	0.000	0.000
248	A	268	ILE	0	-0.035	-0.002	18.538	0.082	0.082	0.000	0.000	0.000	0.000
249	A	269	ARG	1	0.906	0.966	11.982	20.293	20.293	0.000	0.000	0.000	0.000
250	A	270	ASN	0	0.042	0.013	15.756	0.523	0.523	0.000	0.000	0.000	0.000
251	A	271	PRO	0	0.032	0.013	13.030	-1.167	-1.167	0.000	0.000	0.000	0.000
252	A	272	SER	0	0.046	0.007	13.352	-1.165	-1.165	0.000	0.000	0.000	0.000
253	A	273	ARG	1	0.805	0.881	13.799	21.335	21.335	0.000	0.000	0.000	0.000
254	A	274	LYS	1	0.856	0.921	6.251	38.914	38.914	0.000	0.000	0.000	0.000
255	A	275	ILE	0	0.012	0.010	10.752	-1.318	-1.318	0.000	0.000	0.000	0.000
256	A	276	LEU	0	0.000	0.002	12.474	0.028	0.028	0.000	0.000	0.000	0.000
257	A	277	GLU	-1	-0.816	-0.892	11.632	-26.007	-26.007	0.000	0.000	0.000	0.000
258	A	278	PHE	0	-0.032	-0.001	7.629	-0.676	-0.676	0.000	0.000	0.000	0.000
259	A	279	LEU	0	0.015	0.017	10.440	0.518	0.518	0.000	0.000	0.000	0.000
260	A	280	TYR	0	0.014	-0.012	13.558	0.798	0.798	0.000	0.000	0.000	0.000
261	A	281	SER	0	-0.068	-0.038	10.780	0.132	0.132	0.000	0.000	0.000	0.000
262	A	282	THR	0	-0.016	-0.011	12.923	0.373	0.373	0.000	0.000	0.000	0.000
263	A	283	SER	0	-0.058	-0.021	14.584	1.102	1.102	0.000	0.000	0.000	0.000
264	A	284	TYR	0	-0.016	-0.013	13.555	0.927	0.927	0.000	0.000	0.000	0.000
265	A	285	ASN	0	-0.006	-0.005	16.973	-1.315	-1.315	0.000	0.000	0.000	0.000
266	A	286	MET	0	0.017	0.003	13.954	0.557	0.557	0.000	0.000	0.000	0.000
267	A	287	ASP	-1	-0.887	-0.938	17.714	-16.459	-16.459	0.000	0.000	0.000	0.000
268	A	288	ARG	1	0.842	0.919	19.770	13.397	13.397	0.000	0.000	0.000	0.000
269	A	289	PHE	-1	-0.959	-0.956	16.803	-17.439	-17.439	0.000	0.000	0.000	0.000

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