FMO DATABASE

FMODB ID: VVG91

Calculation Name: 1S1P-A-Xray547

Preferred Name: Aldo-keto-reductase family 1 member C3

Target Type: SINGLE PROTEIN

Ligand Name: nadp nicotinamide-adenine-dinucleotide phosphate | (4s)-2-methyl-2,4-pentanediol | acetate ion

Ligand 3-letter code: NAP | MPD | ACT

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 1S1P

Chain ID: A

ChEMBL ID: CHEMBL4681

UniProt ID: P42330

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	315
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-5053819.413619
FMO2-HF: Nuclear repulsion	4927943.875801
FMO2-HF: Total energy	-125875.537817
FMO2-MP2: Total energy	-126242.616388

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:6:GLN)

Summations of interaction energy for fragment #1(A:6: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.
58.538	64.366	5.435	-3.982	-7.281	-0.038

Interaction energy analysis for fragmet #1(A:6:GLN)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.876 / q_NPA : 0.940

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	8	VAL	0	0.043	0.034	2.300	-10.310	-7.418	2.109	-2.226	-2.776	-0.021
4	A	9	LYS	1	0.941	0.978	4.898	23.727	23.763	-0.001	-0.004	-0.030	0.000
12	A	17	PRO	0	0.028	-0.003	4.380	-6.687	-6.522	-0.001	-0.050	-0.114	0.000
13	A	18	VAL	0	-0.021	-0.016	2.267	5.299	6.230	2.301	-0.765	-2.467	-0.006
14	A	19	LEU	0	0.011	0.017	4.963	5.488	5.697	-0.001	-0.011	-0.196	0.000
256	A	261	LEU	0	0.008	0.009	4.640	-0.917	-0.832	-0.001	-0.004	-0.080	0.000
279	A	284	PHE	0	-0.024	-0.028	2.525	-6.689	-5.179	1.029	-0.922	-1.618	-0.011
5	A	10	LEU	0	0.013	0.003	8.158	0.510	0.510	0.000	0.000	0.000	0.000
6	A	11	ASN	0	-0.031	-0.037	11.486	0.999	0.999	0.000	0.000	0.000	0.000
7	A	12	ASP	-1	-0.739	-0.843	14.669	-18.587	-18.587	0.000	0.000	0.000	0.000
8	A	13	GLY	0	-0.046	-0.017	14.140	0.684	0.684	0.000	0.000	0.000	0.000
9	A	14	HIS	0	-0.043	-0.019	12.964	-0.823	-0.823	0.000	0.000	0.000	0.000
10	A	15	PHE	0	0.011	-0.018	6.871	-1.054	-1.054	0.000	0.000	0.000	0.000
11	A	16	MET	0	0.024	0.034	7.845	1.497	1.497	0.000	0.000	0.000	0.000
15	A	20	GLY	0	0.002	0.006	6.625	-1.837	-1.837	0.000	0.000	0.000	0.000
16	A	21	PHE	0	-0.002	-0.014	9.741	1.720	1.720	0.000	0.000	0.000	0.000
17	A	22	GLY	0	0.026	0.010	12.532	0.752	0.752	0.000	0.000	0.000	0.000
18	A	23	THR	0	-0.016	-0.048	15.851	1.185	1.185	0.000	0.000	0.000	0.000
19	A	24	TYR	0	0.029	0.043	18.558	0.856	0.856	0.000	0.000	0.000	0.000
20	A	25	ALA	0	0.017	-0.004	21.801	-0.310	-0.310	0.000	0.000	0.000	0.000
21	A	26	PRO	0	0.024	0.036	24.612	0.034	0.034	0.000	0.000	0.000	0.000
22	A	27	PRO	0	0.000	-0.013	28.243	-0.086	-0.086	0.000	0.000	0.000	0.000
23	A	28	GLU	-1	-0.844	-0.917	31.136	-10.183	-10.183	0.000	0.000	0.000	0.000
24	A	29	VAL	0	-0.056	-0.016	26.003	-0.008	-0.008	0.000	0.000	0.000	0.000
25	A	30	PRO	0	0.044	0.012	29.202	-0.139	-0.139	0.000	0.000	0.000	0.000
26	A	31	ARG	1	0.852	0.920	26.708	11.064	11.064	0.000	0.000	0.000	0.000
27	A	32	SER	0	0.036	0.022	26.253	-0.494	-0.494	0.000	0.000	0.000	0.000
28	A	33	LYS	1	0.844	0.907	24.054	11.987	11.987	0.000	0.000	0.000	0.000
29	A	34	ALA	0	0.032	0.013	21.964	-0.606	-0.606	0.000	0.000	0.000	0.000
30	A	35	LEU	0	0.023	0.031	20.891	-0.865	-0.865	0.000	0.000	0.000	0.000
31	A	36	GLU	-1	-0.850	-0.904	21.490	-12.989	-12.989	0.000	0.000	0.000	0.000
32	A	37	VAL	0	-0.019	-0.019	19.207	-0.645	-0.645	0.000	0.000	0.000	0.000
33	A	38	THR	0	0.024	-0.009	16.106	-1.273	-1.273	0.000	0.000	0.000	0.000
34	A	39	LYS	1	0.926	0.985	15.855	12.538	12.538	0.000	0.000	0.000	0.000
35	A	40	LEU	0	0.040	0.025	16.301	-0.921	-0.921	0.000	0.000	0.000	0.000
36	A	41	ALA	0	-0.037	-0.018	12.982	-1.011	-1.011	0.000	0.000	0.000	0.000
37	A	42	ILE	0	-0.002	0.001	11.839	-2.225	-2.225	0.000	0.000	0.000	0.000
38	A	43	GLU	-1	-0.839	-0.907	12.167	-18.027	-18.027	0.000	0.000	0.000	0.000
39	A	44	ALA	0	-0.040	-0.017	12.486	-0.292	-0.292	0.000	0.000	0.000	0.000
40	A	45	GLY	0	0.025	0.018	8.622	-1.451	-1.451	0.000	0.000	0.000	0.000
41	A	46	PHE	0	-0.075	-0.041	7.187	-5.094	-5.094	0.000	0.000	0.000	0.000
42	A	47	ARG	1	0.867	0.924	6.466	31.426	31.426	0.000	0.000	0.000	0.000
43	A	48	HIS	0	-0.005	0.014	7.620	5.189	5.189	0.000	0.000	0.000	0.000
44	A	49	ILE	0	-0.012	-0.003	9.315	0.333	0.333	0.000	0.000	0.000	0.000
45	A	50	ASP	-1	-0.765	-0.860	12.856	-18.399	-18.399	0.000	0.000	0.000	0.000
46	A	51	SER	0	0.009	0.015	15.503	0.928	0.928	0.000	0.000	0.000	0.000
47	A	52	ALA	0	0.019	0.004	19.284	-0.297	-0.297	0.000	0.000	0.000	0.000
48	A	53	HIS	0	0.093	0.068	22.603	0.072	0.072	0.000	0.000	0.000	0.000
49	A	54	LEU	0	-0.033	-0.015	25.892	0.269	0.269	0.000	0.000	0.000	0.000
50	A	55	TYR	0	-0.057	-0.029	19.826	-0.015	-0.015	0.000	0.000	0.000	0.000
51	A	56	ASN	0	-0.013	0.001	25.263	-0.004	-0.004	0.000	0.000	0.000	0.000
52	A	57	ASN	0	0.061	0.019	21.047	0.110	0.110	0.000	0.000	0.000	0.000
53	A	58	GLU	-1	-0.684	-0.778	22.542	-14.164	-14.164	0.000	0.000	0.000	0.000
54	A	59	GLU	-1	-0.835	-0.926	23.124	-11.918	-11.918	0.000	0.000	0.000	0.000
55	A	60	GLN	0	-0.044	-0.025	23.916	-0.248	-0.248	0.000	0.000	0.000	0.000
56	A	61	VAL	0	0.002	-0.003	17.857	-0.385	-0.385	0.000	0.000	0.000	0.000
57	A	62	GLY	0	0.068	0.030	19.401	-0.748	-0.748	0.000	0.000	0.000	0.000
58	A	63	LEU	0	-0.024	-0.003	21.238	-0.137	-0.137	0.000	0.000	0.000	0.000
59	A	64	ALA	0	-0.040	-0.010	18.824	0.033	0.033	0.000	0.000	0.000	0.000
60	A	65	ILE	0	0.010	0.000	15.748	-0.379	-0.379	0.000	0.000	0.000	0.000
61	A	66	ARG	1	0.917	0.958	18.090	13.125	13.125	0.000	0.000	0.000	0.000
62	A	67	SER	0	-0.063	-0.042	21.060	0.422	0.422	0.000	0.000	0.000	0.000
63	A	68	LYS	1	0.737	0.853	16.394	16.902	16.902	0.000	0.000	0.000	0.000
64	A	69	ILE	0	0.003	0.016	16.955	-0.585	-0.585	0.000	0.000	0.000	0.000
65	A	70	ALA	0	-0.043	-0.020	18.869	0.309	0.309	0.000	0.000	0.000	0.000
66	A	71	ASP	-1	-0.813	-0.876	19.250	-15.653	-15.653	0.000	0.000	0.000	0.000
67	A	72	GLY	0	0.014	0.011	19.050	0.054	0.054	0.000	0.000	0.000	0.000
68	A	73	SER	0	-0.094	-0.071	15.303	-0.708	-0.708	0.000	0.000	0.000	0.000
69	A	74	VAL	0	-0.090	-0.043	11.746	-2.156	-2.156	0.000	0.000	0.000	0.000
70	A	75	LYS	1	0.967	0.988	13.766	20.671	20.671	0.000	0.000	0.000	0.000
71	A	76	ARG	1	0.802	0.861	14.289	18.306	18.306	0.000	0.000	0.000	0.000
72	A	77	GLU	-1	-0.864	-0.946	13.509	-19.573	-19.573	0.000	0.000	0.000	0.000
73	A	78	ASP	-1	-0.884	-0.921	9.958	-27.032	-27.032	0.000	0.000	0.000	0.000
74	A	79	ILE	0	-0.076	-0.048	9.365	-3.227	-3.227	0.000	0.000	0.000	0.000
75	A	80	PHE	0	0.012	-0.002	9.813	0.389	0.389	0.000	0.000	0.000	0.000
76	A	81	TYR	0	-0.028	-0.056	11.622	-0.599	-0.599	0.000	0.000	0.000	0.000
77	A	82	THR	0	0.018	0.000	13.763	0.464	0.464	0.000	0.000	0.000	0.000
78	A	83	SER	0	-0.006	-0.028	16.203	0.617	0.617	0.000	0.000	0.000	0.000
79	A	84	LYS	1	0.762	0.837	18.342	16.679	16.679	0.000	0.000	0.000	0.000
80	A	85	LEU	0	-0.015	0.028	22.571	0.428	0.428	0.000	0.000	0.000	0.000
81	A	86	TRP	0	-0.025	-0.047	26.132	-0.405	-0.405	0.000	0.000	0.000	0.000
82	A	87	SER	0	0.030	-0.007	28.387	0.036	0.036	0.000	0.000	0.000	0.000
83	A	88	THR	0	0.008	0.030	30.747	0.100	0.100	0.000	0.000	0.000	0.000
84	A	89	PHE	0	-0.034	-0.031	30.322	0.227	0.227	0.000	0.000	0.000	0.000
85	A	90	HIS	0	0.067	0.050	28.147	0.126	0.126	0.000	0.000	0.000	0.000
86	A	91	ARG	1	0.884	0.945	31.952	8.185	8.185	0.000	0.000	0.000	0.000
87	A	92	PRO	0	0.030	0.017	32.915	-0.174	-0.174	0.000	0.000	0.000	0.000
88	A	93	GLU	-1	-0.887	-0.959	33.637	-8.908	-8.908	0.000	0.000	0.000	0.000
89	A	94	LEU	0	-0.033	-0.011	34.092	-0.017	-0.017	0.000	0.000	0.000	0.000
90	A	95	VAL	0	-0.005	-0.006	28.150	-0.292	-0.292	0.000	0.000	0.000	0.000
91	A	96	ARG	1	0.900	0.930	29.236	10.082	10.082	0.000	0.000	0.000	0.000
92	A	97	PRO	0	0.037	0.014	30.014	-0.288	-0.288	0.000	0.000	0.000	0.000
93	A	98	ALA	0	-0.005	0.010	29.197	-0.076	-0.076	0.000	0.000	0.000	0.000
94	A	99	LEU	0	0.003	0.010	23.274	-0.259	-0.259	0.000	0.000	0.000	0.000
95	A	100	GLU	-1	-0.783	-0.892	26.559	-10.626	-10.626	0.000	0.000	0.000	0.000
96	A	101	ASN	0	-0.058	-0.031	29.065	0.308	0.308	0.000	0.000	0.000	0.000
97	A	102	SER	0	-0.001	-0.033	24.025	0.162	0.162	0.000	0.000	0.000	0.000
98	A	103	LEU	0	-0.045	0.001	22.771	-0.292	-0.292	0.000	0.000	0.000	0.000
99	A	104	LYS	1	0.914	0.969	25.245	10.355	10.355	0.000	0.000	0.000	0.000
100	A	105	LYS	1	0.872	0.957	26.604	10.727	10.727	0.000	0.000	0.000	0.000
101	A	106	ALA	0	0.043	0.021	21.746	0.028	0.028	0.000	0.000	0.000	0.000
102	A	107	GLN	0	-0.098	-0.062	23.620	-0.094	-0.094	0.000	0.000	0.000	0.000
103	A	108	LEU	0	-0.027	-0.018	18.970	-0.504	-0.504	0.000	0.000	0.000	0.000
104	A	109	ASP	-1	-0.872	-0.935	22.813	-12.951	-12.951	0.000	0.000	0.000	0.000
105	A	110	TYR	0	-0.029	-0.022	15.787	0.573	0.573	0.000	0.000	0.000	0.000
106	A	111	VAL	0	-0.012	0.008	18.631	-0.560	-0.560	0.000	0.000	0.000	0.000
107	A	112	ASP	-1	-0.791	-0.870	13.817	-21.451	-21.451	0.000	0.000	0.000	0.000
108	A	113	LEU	0	-0.030	-0.018	13.886	-0.111	-0.111	0.000	0.000	0.000	0.000
109	A	114	TYR	0	0.076	0.031	17.040	0.306	0.306	0.000	0.000	0.000	0.000
110	A	115	LEU	0	-0.039	-0.029	16.810	-0.112	-0.112	0.000	0.000	0.000	0.000
111	A	116	ILE	0	0.057	0.028	20.857	0.497	0.497	0.000	0.000	0.000	0.000
112	A	117	HIS	0	-0.033	-0.020	22.773	-0.653	-0.653	0.000	0.000	0.000	0.000
113	A	118	SER	0	0.061	0.018	23.808	-0.181	-0.181	0.000	0.000	0.000	0.000
114	A	119	PRO	0	-0.014	0.010	25.520	0.151	0.151	0.000	0.000	0.000	0.000
115	A	120	MET	0	-0.036	-0.003	28.178	0.476	0.476	0.000	0.000	0.000	0.000
116	A	121	SER	0	0.030	0.000	31.025	-0.063	-0.063	0.000	0.000	0.000	0.000
117	A	122	LEU	0	-0.036	-0.013	32.979	0.199	0.199	0.000	0.000	0.000	0.000
118	A	123	LYS	1	0.977	0.994	35.416	7.497	7.497	0.000	0.000	0.000	0.000
119	A	124	PRO	0	-0.008	-0.012	37.320	-0.081	-0.081	0.000	0.000	0.000	0.000
120	A	125	GLY	0	-0.003	-0.004	38.140	0.280	0.280	0.000	0.000	0.000	0.000
121	A	126	GLU	-1	-0.925	-0.956	38.087	-7.982	-7.982	0.000	0.000	0.000	0.000
122	A	127	GLU	-1	-0.914	-0.954	37.499	-8.225	-8.225	0.000	0.000	0.000	0.000
123	A	128	LEU	0	-0.016	-0.020	30.871	-0.200	-0.200	0.000	0.000	0.000	0.000
124	A	129	SER	0	-0.028	-0.019	33.682	-0.348	-0.348	0.000	0.000	0.000	0.000
125	A	130	PRO	0	0.032	0.044	35.596	0.129	0.129	0.000	0.000	0.000	0.000
126	A	131	THR	0	-0.041	-0.026	38.306	-0.132	-0.132	0.000	0.000	0.000	0.000
127	A	132	ASP	-1	-0.778	-0.879	40.830	-7.332	-7.332	0.000	0.000	0.000	0.000
128	A	133	GLU	-1	-0.901	-0.959	43.858	-6.912	-6.912	0.000	0.000	0.000	0.000
129	A	134	ASN	0	-0.132	-0.064	44.137	0.184	0.184	0.000	0.000	0.000	0.000
130	A	135	GLY	0	-0.004	0.010	41.163	-0.111	-0.111	0.000	0.000	0.000	0.000
131	A	136	LYS	1	0.834	0.916	38.887	7.642	7.642	0.000	0.000	0.000	0.000
132	A	137	VAL	0	-0.009	-0.008	34.565	0.078	0.078	0.000	0.000	0.000	0.000
133	A	138	ILE	0	-0.029	-0.014	37.934	0.082	0.082	0.000	0.000	0.000	0.000
134	A	139	PHE	0	-0.022	-0.022	36.593	-0.212	-0.212	0.000	0.000	0.000	0.000
135	A	140	ASP	-1	-0.788	-0.870	36.661	-8.171	-8.171	0.000	0.000	0.000	0.000
136	A	141	ILE	0	-0.043	-0.029	36.866	-0.196	-0.196	0.000	0.000	0.000	0.000
137	A	142	VAL	0	0.004	0.004	33.971	0.141	0.141	0.000	0.000	0.000	0.000
138	A	143	ASP	-1	-0.794	-0.885	33.558	-9.607	-9.607	0.000	0.000	0.000	0.000
139	A	144	LEU	0	-0.005	0.001	28.408	-0.186	-0.186	0.000	0.000	0.000	0.000
140	A	145	CYS	0	-0.043	-0.028	29.414	-0.514	-0.514	0.000	0.000	0.000	0.000
141	A	146	THR	0	-0.015	-0.014	30.682	-0.137	-0.137	0.000	0.000	0.000	0.000
142	A	147	THR	0	-0.007	-0.024	28.298	-0.082	-0.082	0.000	0.000	0.000	0.000
143	A	148	TRP	0	-0.051	-0.027	20.992	-0.419	-0.419	0.000	0.000	0.000	0.000
144	A	149	GLU	-1	-0.813	-0.886	27.429	-9.933	-9.933	0.000	0.000	0.000	0.000
145	A	150	ALA	0	-0.043	-0.018	29.940	0.051	0.051	0.000	0.000	0.000	0.000
146	A	151	MET	0	-0.006	0.009	22.952	-0.082	-0.082	0.000	0.000	0.000	0.000
147	A	152	GLU	-1	-0.787	-0.912	25.047	-12.125	-12.125	0.000	0.000	0.000	0.000
148	A	153	LYS	1	0.970	0.984	26.199	9.534	9.534	0.000	0.000	0.000	0.000
149	A	154	CYS	0	-0.046	-0.020	25.648	0.182	0.182	0.000	0.000	0.000	0.000
150	A	155	LYS	1	0.823	0.924	18.681	16.032	16.032	0.000	0.000	0.000	0.000
151	A	156	ASP	-1	-0.822	-0.873	24.015	-11.990	-11.990	0.000	0.000	0.000	0.000
152	A	157	ALA	0	-0.065	-0.025	26.812	0.189	0.189	0.000	0.000	0.000	0.000
153	A	158	GLY	0	-0.007	0.001	23.549	0.111	0.111	0.000	0.000	0.000	0.000
154	A	159	LEU	0	-0.011	-0.001	22.843	-0.515	-0.515	0.000	0.000	0.000	0.000
155	A	160	ALA	0	0.007	-0.004	20.556	-0.406	-0.406	0.000	0.000	0.000	0.000
156	A	161	LYS	1	0.884	0.967	16.480	16.814	16.814	0.000	0.000	0.000	0.000
157	A	162	SER	0	-0.006	-0.033	15.552	-0.109	-0.109	0.000	0.000	0.000	0.000
158	A	163	ILE	0	0.005	0.007	17.767	0.174	0.174	0.000	0.000	0.000	0.000
159	A	164	GLY	0	0.035	-0.001	18.008	-0.579	-0.579	0.000	0.000	0.000	0.000
160	A	165	VAL	0	-0.023	0.005	18.942	0.771	0.771	0.000	0.000	0.000	0.000
161	A	166	SER	0	-0.014	-0.014	18.898	-0.980	-0.980	0.000	0.000	0.000	0.000
162	A	167	ASN	0	0.001	0.002	20.789	0.663	0.663	0.000	0.000	0.000	0.000
163	A	168	PHE	0	0.090	0.048	22.092	0.582	0.582	0.000	0.000	0.000	0.000
164	A	169	ASN	0	-0.005	-0.009	22.458	-0.594	-0.594	0.000	0.000	0.000	0.000
165	A	170	ARG	1	0.971	0.965	23.001	11.505	11.505	0.000	0.000	0.000	0.000
166	A	171	ARG	1	0.965	1.001	24.748	9.563	9.563	0.000	0.000	0.000	0.000
167	A	172	GLN	0	0.085	0.033	26.146	-0.237	-0.237	0.000	0.000	0.000	0.000
168	A	173	LEU	0	-0.012	-0.001	20.297	-0.124	-0.124	0.000	0.000	0.000	0.000
169	A	174	GLU	-1	-0.824	-0.909	24.171	-11.595	-11.595	0.000	0.000	0.000	0.000
170	A	175	MET	0	-0.045	-0.015	26.494	0.228	0.228	0.000	0.000	0.000	0.000
171	A	176	ILE	0	0.006	0.019	24.478	0.161	0.161	0.000	0.000	0.000	0.000
172	A	177	LEU	0	-0.033	-0.035	20.964	-0.040	-0.040	0.000	0.000	0.000	0.000
173	A	178	ASN	0	-0.067	-0.035	25.112	0.063	0.063	0.000	0.000	0.000	0.000
174	A	179	LYS	1	0.795	0.897	28.246	10.694	10.694	0.000	0.000	0.000	0.000
175	A	180	PRO	0	0.024	0.001	29.917	-0.140	-0.140	0.000	0.000	0.000	0.000
176	A	181	GLY	0	0.025	0.015	31.327	-0.010	-0.010	0.000	0.000	0.000	0.000
177	A	182	LEU	0	-0.079	-0.024	23.853	-0.140	-0.140	0.000	0.000	0.000	0.000
178	A	183	LYS	1	0.824	0.901	25.658	11.526	11.526	0.000	0.000	0.000	0.000
179	A	184	TYR	0	-0.056	-0.074	21.343	-0.630	-0.630	0.000	0.000	0.000	0.000
180	A	185	LYS	1	0.928	0.953	17.672	16.043	16.043	0.000	0.000	0.000	0.000
181	A	186	PRO	0	0.008	0.005	19.419	-0.520	-0.520	0.000	0.000	0.000	0.000
182	A	187	VAL	0	0.012	0.018	14.052	-0.354	-0.354	0.000	0.000	0.000	0.000
183	A	188	CYS	0	-0.082	-0.031	13.378	-1.329	-1.329	0.000	0.000	0.000	0.000
184	A	189	ASN	0	0.029	-0.007	15.209	1.414	1.414	0.000	0.000	0.000	0.000
185	A	190	GLN	0	-0.021	-0.016	15.424	0.108	0.108	0.000	0.000	0.000	0.000
186	A	191	VAL	0	-0.018	0.002	16.901	1.308	1.308	0.000	0.000	0.000	0.000
187	A	192	GLU	-1	-0.763	-0.850	17.840	-13.876	-13.876	0.000	0.000	0.000	0.000
188	A	193	CYS	0	-0.042	0.010	15.663	0.391	0.391	0.000	0.000	0.000	0.000
189	A	194	HIS	0	-0.007	-0.023	16.987	-1.292	-1.292	0.000	0.000	0.000	0.000
190	A	195	PRO	0	0.031	0.004	17.207	0.427	0.427	0.000	0.000	0.000	0.000
191	A	196	TYR	0	-0.052	-0.046	19.815	0.523	0.523	0.000	0.000	0.000	0.000
192	A	197	PHE	0	-0.004	0.007	21.655	0.550	0.550	0.000	0.000	0.000	0.000
193	A	198	ASN	0	0.087	0.040	18.664	-0.681	-0.681	0.000	0.000	0.000	0.000
194	A	199	ARG	1	0.904	0.939	18.271	13.149	13.149	0.000	0.000	0.000	0.000
195	A	200	SER	0	0.080	0.050	18.849	-0.032	-0.032	0.000	0.000	0.000	0.000
196	A	201	LYS	1	1.005	0.990	19.494	10.883	10.883	0.000	0.000	0.000	0.000
197	A	202	LEU	0	-0.046	-0.016	19.286	0.339	0.339	0.000	0.000	0.000	0.000
198	A	203	LEU	0	0.055	0.033	12.997	-0.222	-0.222	0.000	0.000	0.000	0.000
199	A	204	ASP	-1	-0.879	-0.943	16.169	-15.952	-15.952	0.000	0.000	0.000	0.000
200	A	205	PHE	0	-0.026	-0.011	18.239	-0.024	-0.024	0.000	0.000	0.000	0.000
201	A	206	CYS	0	-0.027	-0.009	15.597	0.211	0.211	0.000	0.000	0.000	0.000
202	A	207	LYS	1	0.915	0.958	12.679	17.658	17.658	0.000	0.000	0.000	0.000
203	A	208	SER	0	-0.080	-0.048	15.015	0.215	0.215	0.000	0.000	0.000	0.000
204	A	209	LYS	1	0.885	0.939	17.704	13.069	13.069	0.000	0.000	0.000	0.000
205	A	210	ASP	-1	-0.916	-0.942	12.602	-20.336	-20.336	0.000	0.000	0.000	0.000
206	A	211	ILE	0	-0.015	0.012	14.594	0.018	0.018	0.000	0.000	0.000	0.000
207	A	212	VAL	0	0.024	0.003	9.505	-0.372	-0.372	0.000	0.000	0.000	0.000
208	A	213	LEU	0	0.014	0.007	12.108	1.146	1.146	0.000	0.000	0.000	0.000
209	A	214	VAL	0	-0.001	-0.013	11.151	-1.778	-1.778	0.000	0.000	0.000	0.000
210	A	215	ALA	0	0.004	0.000	12.462	1.714	1.714	0.000	0.000	0.000	0.000
211	A	216	TYR	0	0.016	-0.019	14.060	-1.091	-1.091	0.000	0.000	0.000	0.000
212	A	217	SER	0	-0.002	-0.028	16.852	0.512	0.512	0.000	0.000	0.000	0.000
213	A	218	ALA	0	0.027	0.024	14.399	0.639	0.639	0.000	0.000	0.000	0.000
214	A	219	LEU	0	-0.025	-0.015	15.148	0.040	0.040	0.000	0.000	0.000	0.000
215	A	220	GLY	0	0.051	0.025	18.331	0.614	0.614	0.000	0.000	0.000	0.000
216	A	221	SER	0	-0.027	-0.011	20.849	0.838	0.838	0.000	0.000	0.000	0.000
217	A	222	GLN	0	-0.031	-0.032	21.903	0.157	0.157	0.000	0.000	0.000	0.000
218	A	223	ARG	1	0.843	0.919	24.344	11.333	11.333	0.000	0.000	0.000	0.000
219	A	224	ASP	-1	-0.766	-0.846	27.566	-10.247	-10.247	0.000	0.000	0.000	0.000
220	A	225	LYS	1	0.999	0.987	29.520	9.272	9.272	0.000	0.000	0.000	0.000
221	A	226	ARG	1	0.859	0.916	29.156	10.740	10.740	0.000	0.000	0.000	0.000
222	A	227	TRP	0	-0.030	-0.035	27.023	-0.116	-0.116	0.000	0.000	0.000	0.000
223	A	228	VAL	0	-0.028	0.000	27.082	-0.166	-0.166	0.000	0.000	0.000	0.000
224	A	229	ASP	-1	-0.754	-0.860	30.378	-8.926	-8.926	0.000	0.000	0.000	0.000
225	A	230	PRO	0	-0.065	-0.028	31.658	-0.318	-0.318	0.000	0.000	0.000	0.000
226	A	231	ASN	0	-0.030	-0.032	32.964	0.029	0.029	0.000	0.000	0.000	0.000
227	A	232	SER	0	0.007	0.009	29.236	-0.208	-0.208	0.000	0.000	0.000	0.000
228	A	233	PRO	0	0.038	0.017	28.740	-0.179	-0.179	0.000	0.000	0.000	0.000
229	A	234	VAL	0	0.031	0.034	25.095	-0.505	-0.505	0.000	0.000	0.000	0.000
230	A	235	LEU	0	0.031	0.026	19.071	-0.112	-0.112	0.000	0.000	0.000	0.000
231	A	236	LEU	0	-0.072	-0.051	19.063	-0.257	-0.257	0.000	0.000	0.000	0.000
232	A	237	GLU	-1	-0.899	-0.952	22.651	-10.830	-10.830	0.000	0.000	0.000	0.000
233	A	238	ASP	-1	-0.762	-0.854	23.614	-11.568	-11.568	0.000	0.000	0.000	0.000
234	A	239	PRO	0	0.046	0.011	24.817	-0.383	-0.383	0.000	0.000	0.000	0.000
235	A	240	VAL	0	0.009	0.019	21.887	-0.077	-0.077	0.000	0.000	0.000	0.000
236	A	241	LEU	0	0.007	0.001	18.406	-0.500	-0.500	0.000	0.000	0.000	0.000
237	A	242	CYS	0	-0.014	-0.010	21.026	-0.496	-0.496	0.000	0.000	0.000	0.000
238	A	243	ALA	0	-0.019	-0.003	23.699	-0.057	-0.057	0.000	0.000	0.000	0.000
239	A	244	LEU	0	-0.008	-0.007	18.639	-0.151	-0.151	0.000	0.000	0.000	0.000
240	A	245	ALA	0	-0.008	-0.002	19.247	-0.530	-0.530	0.000	0.000	0.000	0.000
241	A	246	LYS	1	0.976	0.983	20.284	10.459	10.459	0.000	0.000	0.000	0.000
242	A	247	LYS	1	0.809	0.892	20.097	13.911	13.911	0.000	0.000	0.000	0.000
243	A	248	HIS	1	0.800	0.880	16.568	16.586	16.586	0.000	0.000	0.000	0.000
244	A	249	LYS	1	0.952	0.990	18.278	11.980	11.980	0.000	0.000	0.000	0.000
245	A	250	ARG	1	0.830	0.907	13.749	19.657	19.657	0.000	0.000	0.000	0.000
246	A	251	THR	0	0.014	-0.018	17.097	0.660	0.660	0.000	0.000	0.000	0.000
247	A	252	PRO	0	0.063	0.019	17.431	-0.883	-0.883	0.000	0.000	0.000	0.000
248	A	253	ALA	0	0.015	0.013	16.271	-0.381	-0.381	0.000	0.000	0.000	0.000
249	A	254	LEU	0	0.004	0.004	11.901	-0.924	-0.924	0.000	0.000	0.000	0.000
250	A	255	ILE	0	-0.041	-0.005	12.913	-1.399	-1.399	0.000	0.000	0.000	0.000
251	A	256	ALA	0	0.044	0.023	14.056	-0.658	-0.658	0.000	0.000	0.000	0.000
252	A	257	LEU	0	-0.007	-0.015	10.305	-0.621	-0.621	0.000	0.000	0.000	0.000
253	A	258	ARG	1	0.862	0.917	6.347	28.228	28.228	0.000	0.000	0.000	0.000
254	A	259	TYR	0	-0.022	-0.062	9.784	-1.099	-1.099	0.000	0.000	0.000	0.000
255	A	260	GLN	0	0.005	-0.002	10.844	-0.014	-0.014	0.000	0.000	0.000	0.000
257	A	262	GLN	0	0.000	-0.001	7.231	-1.510	-1.510	0.000	0.000	0.000	0.000
258	A	263	ARG	1	0.802	0.901	9.252	19.565	19.565	0.000	0.000	0.000	0.000
259	A	264	GLY	0	-0.011	0.001	8.037	1.116	1.116	0.000	0.000	0.000	0.000
260	A	265	VAL	0	-0.081	-0.026	9.077	0.259	0.259	0.000	0.000	0.000	0.000
261	A	266	VAL	0	-0.010	0.004	6.243	-2.471	-2.471	0.000	0.000	0.000	0.000
262	A	267	VAL	0	-0.024	-0.013	7.998	3.700	3.700	0.000	0.000	0.000	0.000
263	A	268	LEU	0	0.006	0.017	9.563	-2.253	-2.253	0.000	0.000	0.000	0.000
264	A	269	ALA	0	-0.028	-0.019	11.988	1.386	1.386	0.000	0.000	0.000	0.000
265	A	270	LYS	1	0.862	0.954	13.507	14.062	14.062	0.000	0.000	0.000	0.000
266	A	271	SER	0	-0.041	-0.035	16.864	0.882	0.882	0.000	0.000	0.000	0.000
267	A	272	TYR	0	0.030	-0.019	18.429	-0.104	-0.104	0.000	0.000	0.000	0.000
268	A	273	ASN	0	-0.029	-0.020	20.269	0.375	0.375	0.000	0.000	0.000	0.000
269	A	274	GLU	-1	-0.712	-0.842	18.995	-15.467	-15.467	0.000	0.000	0.000	0.000
270	A	275	GLN	0	0.037	0.015	18.004	-1.057	-1.057	0.000	0.000	0.000	0.000
271	A	276	ARG	1	0.952	0.963	17.737	13.483	13.483	0.000	0.000	0.000	0.000
272	A	277	ILE	0	-0.037	0.004	14.235	-1.029	-1.029	0.000	0.000	0.000	0.000
273	A	278	ARG	1	0.892	0.918	13.353	14.533	14.533	0.000	0.000	0.000	0.000
274	A	279	GLN	0	-0.020	0.028	13.857	-0.705	-0.705	0.000	0.000	0.000	0.000
275	A	280	ASN	0	0.028	-0.007	11.922	-0.402	-0.402	0.000	0.000	0.000	0.000
276	A	281	VAL	0	0.037	0.025	8.417	-1.815	-1.815	0.000	0.000	0.000	0.000
277	A	282	GLN	0	0.038	0.022	8.491	-2.425	-2.425	0.000	0.000	0.000	0.000
278	A	283	VAL	0	-0.042	-0.002	6.304	0.668	0.668	0.000	0.000	0.000	0.000
280	A	285	GLU	-1	-0.813	-0.880	6.566	-22.610	-22.610	0.000	0.000	0.000	0.000
281	A	286	PHE	0	-0.054	-0.028	9.876	2.485	2.485	0.000	0.000	0.000	0.000
282	A	287	GLN	0	-0.007	-0.007	9.762	-2.733	-2.733	0.000	0.000	0.000	0.000
283	A	288	LEU	0	-0.058	-0.018	11.757	1.550	1.550	0.000	0.000	0.000	0.000
284	A	289	THR	0	-0.007	-0.038	13.874	-0.634	-0.634	0.000	0.000	0.000	0.000
285	A	290	ALA	0	0.057	0.025	16.674	-0.321	-0.321	0.000	0.000	0.000	0.000
286	A	291	GLU	-1	-0.832	-0.904	18.040	-13.375	-13.375	0.000	0.000	0.000	0.000
287	A	292	ASP	-1	-0.737	-0.837	16.995	-14.913	-14.913	0.000	0.000	0.000	0.000
288	A	293	MET	0	-0.034	-0.007	12.805	-0.213	-0.213	0.000	0.000	0.000	0.000
289	A	294	LYS	1	0.989	1.000	17.032	11.936	11.936	0.000	0.000	0.000	0.000
290	A	295	ALA	0	-0.027	-0.014	20.591	0.454	0.454	0.000	0.000	0.000	0.000
291	A	296	ILE	0	-0.010	-0.007	16.421	0.247	0.247	0.000	0.000	0.000	0.000
292	A	297	ASP	-1	-0.843	-0.905	18.335	-15.525	-15.525	0.000	0.000	0.000	0.000
293	A	298	GLY	0	-0.058	-0.023	20.459	0.398	0.398	0.000	0.000	0.000	0.000
294	A	299	LEU	0	-0.074	-0.022	21.216	0.463	0.463	0.000	0.000	0.000	0.000
295	A	300	ASP	-1	-0.860	-0.925	22.419	-12.609	-12.609	0.000	0.000	0.000	0.000
296	A	301	ARG	1	0.847	0.929	24.122	11.746	11.746	0.000	0.000	0.000	0.000
297	A	302	ASN	0	-0.029	-0.013	26.099	-0.043	-0.043	0.000	0.000	0.000	0.000
298	A	303	LEU	0	0.020	0.019	26.333	0.273	0.273	0.000	0.000	0.000	0.000
299	A	304	HIS	1	0.837	0.912	25.172	10.326	10.326	0.000	0.000	0.000	0.000
300	A	305	TYR	0	-0.024	-0.059	23.086	0.169	0.169	0.000	0.000	0.000	0.000
301	A	306	PHE	0	-0.043	-0.018	23.405	0.252	0.252	0.000	0.000	0.000	0.000
302	A	307	ASN	0	-0.045	-0.020	27.699	-0.014	-0.014	0.000	0.000	0.000	0.000
303	A	308	SER	0	0.068	0.040	31.269	0.286	0.286	0.000	0.000	0.000	0.000
304	A	309	ASP	-1	-0.828	-0.915	34.065	-8.332	-8.332	0.000	0.000	0.000	0.000
305	A	310	SER	0	-0.063	-0.025	34.755	0.048	0.048	0.000	0.000	0.000	0.000
306	A	311	PHE	0	-0.002	-0.022	29.917	-0.055	-0.055	0.000	0.000	0.000	0.000
307	A	312	ALA	0	-0.024	-0.019	33.456	-0.053	-0.053	0.000	0.000	0.000	0.000
308	A	313	SER	0	0.007	0.010	34.364	0.225	0.225	0.000	0.000	0.000	0.000
309	A	314	HIS	0	0.024	0.017	33.580	0.132	0.132	0.000	0.000	0.000	0.000
310	A	315	PRO	0	-0.004	-0.004	35.050	-0.141	-0.141	0.000	0.000	0.000	0.000
311	A	316	ASN	0	-0.026	-0.015	31.155	0.130	0.130	0.000	0.000	0.000	0.000
312	A	317	TYR	0	0.042	0.000	30.457	-0.653	-0.653	0.000	0.000	0.000	0.000
313	A	318	PRO	0	-0.048	-0.011	26.189	0.093	0.093	0.000	0.000	0.000	0.000
314	A	319	TYR	0	-0.084	-0.052	23.990	-0.636	-0.636	0.000	0.000	0.000	0.000
315	A	320	SER	-1	-0.890	-0.929	29.170	-9.600	-9.600	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:6:GLN)