FMO DATABASE

FMODB ID: LRJ89

Calculation Name: 6YC8-A-Xray547

Preferred Name:

Target Type:

Ligand Name: nadp nicotinamide-adenine-dinucleotide phosphate | 4-(2-hydroxyethyl)-1-piperazine ethanesulfonic acid | triethylene glycol | acetate ion | di(hydroxyethyl)ether

Ligand 3-letter code: NAP | EPE | PGE | ACT | PEG

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 6YC8

Chain ID: A

ChEMBL ID:

UniProt ID:

Base Structure: X-ray

Registration Date: 2025-10-06

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	240
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-2948607.628421
FMO2-HF: Nuclear repulsion	2857641.458666
FMO2-HF: Total energy	-90966.169755
FMO2-MP2: Total energy	-91234.271411

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:2:THR)

Summations of interaction energy for fragment #1(A:2:THR)

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.
-68.73	-60.725	6.348	-6.334	-8.018	-0.047

Interaction energy analysis for fragmet #1(A:2:THR)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.868 / q_NPA : 0.927

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	4	VAL	0	0.025	0.015	3.453	-0.555	1.309	-0.012	-0.772	-1.080	-0.001
25	A	26	ASN	0	-0.007	-0.016	4.721	-6.144	-5.978	-0.001	-0.008	-0.157	0.000
27	A	28	ASP	-1	-0.898	-0.942	2.222	-61.419	-61.018	3.253	-2.027	-1.626	-0.006
28	A	29	ALA	0	-0.078	-0.045	2.625	-19.239	-15.511	2.642	-2.944	-3.426	-0.037
29	A	30	LYS	1	0.919	0.979	2.541	52.719	54.058	0.430	-0.398	-1.371	-0.002
30	A	31	VAL	0	-0.014	-0.008	5.144	0.133	0.109	-0.001	-0.002	0.027	0.000
76	A	77	GLY	0	0.007	0.025	4.990	-4.995	-5.016	-0.001	-0.002	0.024	0.000
77	A	78	ARG	1	0.782	0.858	2.822	47.663	48.215	0.038	-0.181	-0.409	-0.001
4	A	5	THR	0	-0.005	-0.001	5.740	3.934	3.934	0.000	0.000	0.000	0.000
5	A	6	VAL	0	0.052	0.032	9.279	0.469	0.469	0.000	0.000	0.000	0.000
6	A	7	VAL	0	-0.009	-0.004	12.371	0.479	0.479	0.000	0.000	0.000	0.000
7	A	8	THR	0	0.054	0.035	15.039	0.519	0.519	0.000	0.000	0.000	0.000
8	A	9	GLY	0	0.031	0.014	18.579	0.274	0.274	0.000	0.000	0.000	0.000
9	A	10	ALA	0	-0.016	-0.010	16.693	0.191	0.191	0.000	0.000	0.000	0.000
10	A	11	SER	0	-0.035	-0.017	18.675	-0.195	-0.195	0.000	0.000	0.000	0.000
11	A	12	ARG	1	0.907	0.941	21.361	11.500	11.500	0.000	0.000	0.000	0.000
12	A	13	GLY	0	0.056	0.040	22.688	-0.126	-0.126	0.000	0.000	0.000	0.000
13	A	14	LEU	0	0.021	0.014	21.087	-0.563	-0.563	0.000	0.000	0.000	0.000
14	A	15	GLY	0	0.069	0.027	18.601	-0.767	-0.767	0.000	0.000	0.000	0.000
15	A	16	GLU	-1	-0.862	-0.916	17.187	-15.251	-15.251	0.000	0.000	0.000	0.000
16	A	17	ALA	0	0.030	0.011	17.265	-0.902	-0.902	0.000	0.000	0.000	0.000
17	A	18	ILE	0	-0.026	-0.007	14.489	-0.939	-0.939	0.000	0.000	0.000	0.000
18	A	19	VAL	0	-0.010	-0.004	12.249	-1.638	-1.638	0.000	0.000	0.000	0.000
19	A	20	LYS	1	0.906	0.936	12.519	14.008	14.008	0.000	0.000	0.000	0.000
20	A	21	GLN	0	0.044	0.032	13.901	-1.127	-1.127	0.000	0.000	0.000	0.000
21	A	22	ILE	0	-0.016	-0.015	8.500	-0.960	-0.960	0.000	0.000	0.000	0.000
22	A	23	LEU	0	-0.041	-0.017	8.503	-2.500	-2.500	0.000	0.000	0.000	0.000
23	A	24	ALA	0	0.014	0.022	10.326	-0.794	-0.794	0.000	0.000	0.000	0.000
24	A	25	ARG	1	0.855	0.933	11.384	19.516	19.516	0.000	0.000	0.000	0.000
26	A	27	ALA	0	0.050	0.044	7.216	0.346	0.346	0.000	0.000	0.000	0.000
31	A	32	VAL	0	0.026	0.016	8.737	0.893	0.893	0.000	0.000	0.000	0.000
32	A	33	ALA	0	0.002	0.007	11.420	0.761	0.761	0.000	0.000	0.000	0.000
33	A	34	VAL	0	0.052	0.026	14.710	0.748	0.748	0.000	0.000	0.000	0.000
34	A	35	ALA	0	-0.023	-0.024	17.753	0.443	0.443	0.000	0.000	0.000	0.000
35	A	36	ARG	1	0.997	1.006	21.416	10.699	10.699	0.000	0.000	0.000	0.000
36	A	37	SER	0	-0.007	0.003	23.924	0.162	0.162	0.000	0.000	0.000	0.000
37	A	38	ALA	0	0.076	0.024	22.126	-0.422	-0.422	0.000	0.000	0.000	0.000
38	A	39	GLU	-1	-0.871	-0.933	21.784	-11.305	-11.305	0.000	0.000	0.000	0.000
39	A	40	ASN	0	-0.047	-0.028	22.149	-0.037	-0.037	0.000	0.000	0.000	0.000
40	A	41	LEU	0	-0.010	0.003	17.675	-0.473	-0.473	0.000	0.000	0.000	0.000
41	A	42	GLN	0	0.004	0.001	17.465	-0.189	-0.189	0.000	0.000	0.000	0.000
42	A	43	LYS	1	0.895	0.948	18.941	11.342	11.342	0.000	0.000	0.000	0.000
43	A	44	LEU	0	0.003	0.000	14.643	-0.346	-0.346	0.000	0.000	0.000	0.000
44	A	45	GLU	-1	-0.854	-0.910	13.940	-18.577	-18.577	0.000	0.000	0.000	0.000
45	A	46	LYS	1	0.941	0.970	14.643	13.219	13.219	0.000	0.000	0.000	0.000
46	A	47	GLY	0	-0.025	-0.007	17.026	0.121	0.121	0.000	0.000	0.000	0.000
47	A	48	SER	0	-0.036	-0.040	11.524	-0.446	-0.446	0.000	0.000	0.000	0.000
48	A	49	GLU	-1	-0.934	-0.963	11.163	-20.889	-20.889	0.000	0.000	0.000	0.000
49	A	50	GLY	0	0.022	0.014	10.314	-1.566	-1.566	0.000	0.000	0.000	0.000
50	A	51	ARG	1	0.733	0.845	6.516	32.428	32.428	0.000	0.000	0.000	0.000
51	A	52	VAL	0	-0.037	-0.018	7.647	-2.342	-2.342	0.000	0.000	0.000	0.000
52	A	53	LEU	0	-0.001	0.012	10.385	0.124	0.124	0.000	0.000	0.000	0.000
53	A	54	ALA	0	-0.024	-0.020	12.079	-0.008	-0.008	0.000	0.000	0.000	0.000
54	A	55	VAL	0	0.027	0.020	14.766	0.410	0.410	0.000	0.000	0.000	0.000
55	A	56	ALA	0	0.008	-0.005	17.408	0.353	0.353	0.000	0.000	0.000	0.000
56	A	57	GLY	0	0.054	0.009	21.076	0.162	0.162	0.000	0.000	0.000	0.000
57	A	58	ASP	-1	-0.836	-0.880	23.274	-11.101	-11.101	0.000	0.000	0.000	0.000
58	A	59	VAL	0	0.055	0.028	21.025	0.001	0.001	0.000	0.000	0.000	0.000
59	A	60	THR	0	-0.030	-0.026	23.661	0.112	0.112	0.000	0.000	0.000	0.000
60	A	61	ARG	1	0.926	0.969	25.943	10.431	10.431	0.000	0.000	0.000	0.000
61	A	62	PRO	0	0.093	0.032	24.227	-0.409	-0.409	0.000	0.000	0.000	0.000
62	A	63	GLU	-1	-0.854	-0.880	23.190	-12.936	-12.936	0.000	0.000	0.000	0.000
63	A	64	THR	0	0.006	-0.015	20.566	-0.407	-0.407	0.000	0.000	0.000	0.000
64	A	65	ILE	0	-0.048	-0.013	19.202	-0.907	-0.907	0.000	0.000	0.000	0.000
65	A	66	HIS	0	0.000	0.001	18.307	-0.772	-0.772	0.000	0.000	0.000	0.000
66	A	67	ARG	1	0.800	0.873	18.130	12.864	12.864	0.000	0.000	0.000	0.000
67	A	68	LEU	0	-0.012	0.000	14.232	-0.897	-0.897	0.000	0.000	0.000	0.000
68	A	69	ILE	0	-0.015	0.008	13.711	-1.774	-1.774	0.000	0.000	0.000	0.000
69	A	70	GLU	-1	-0.895	-0.935	13.401	-15.695	-15.695	0.000	0.000	0.000	0.000
70	A	71	GLU	-1	-0.869	-0.953	14.247	-17.144	-17.144	0.000	0.000	0.000	0.000
71	A	72	THR	0	-0.057	-0.053	8.949	-1.880	-1.880	0.000	0.000	0.000	0.000
72	A	73	VAL	0	-0.051	-0.026	9.113	-2.866	-2.866	0.000	0.000	0.000	0.000
73	A	74	ALA	0	0.011	0.008	10.206	-1.121	-1.121	0.000	0.000	0.000	0.000
74	A	75	LYS	1	0.909	0.972	8.770	24.866	24.866	0.000	0.000	0.000	0.000
75	A	76	PHE	0	-0.051	-0.055	4.845	-3.050	-3.050	0.000	0.000	0.000	0.000
78	A	79	ILE	0	0.051	0.019	6.943	-0.433	-0.433	0.000	0.000	0.000	0.000
79	A	80	ASP	-1	-0.781	-0.842	5.403	-49.956	-49.956	0.000	0.000	0.000	0.000
80	A	81	SER	0	-0.047	-0.033	8.635	2.363	2.363	0.000	0.000	0.000	0.000
81	A	82	VAL	0	0.027	0.013	11.487	-0.684	-0.684	0.000	0.000	0.000	0.000
82	A	83	VAL	0	0.008	0.005	14.061	1.066	1.066	0.000	0.000	0.000	0.000
83	A	84	VAL	0	-0.004	-0.007	16.388	0.227	0.227	0.000	0.000	0.000	0.000
84	A	85	ASN	0	-0.007	-0.027	19.295	0.762	0.762	0.000	0.000	0.000	0.000
85	A	86	ALA	0	-0.066	-0.021	21.092	0.578	0.578	0.000	0.000	0.000	0.000
86	A	87	GLY	0	0.019	-0.004	23.236	0.034	0.034	0.000	0.000	0.000	0.000
87	A	88	VAL	0	-0.065	-0.023	27.003	-0.038	-0.038	0.000	0.000	0.000	0.000
88	A	89	LEU	0	0.021	-0.006	30.564	-0.048	-0.048	0.000	0.000	0.000	0.000
89	A	90	GLU	-1	-0.931	-0.932	33.598	-8.645	-8.645	0.000	0.000	0.000	0.000
90	A	91	PRO	0	-0.037	-0.025	35.563	-0.208	-0.208	0.000	0.000	0.000	0.000
91	A	92	VAL	0	-0.001	-0.005	37.833	-0.055	-0.055	0.000	0.000	0.000	0.000
92	A	93	GLN	0	0.060	0.022	40.336	0.028	0.028	0.000	0.000	0.000	0.000
93	A	94	HIS	0	0.014	0.003	43.895	-0.058	-0.058	0.000	0.000	0.000	0.000
94	A	95	ILE	0	-0.024	-0.030	44.836	-0.032	-0.032	0.000	0.000	0.000	0.000
95	A	96	ASP	-1	-0.901	-0.930	47.034	-6.338	-6.338	0.000	0.000	0.000	0.000
96	A	97	SER	0	-0.043	-0.033	47.852	0.125	0.125	0.000	0.000	0.000	0.000
97	A	98	LEU	0	-0.085	-0.032	41.326	-0.117	-0.117	0.000	0.000	0.000	0.000
98	A	99	ASP	-1	-0.815	-0.917	42.623	-7.281	-7.281	0.000	0.000	0.000	0.000
99	A	100	VAL	0	0.027	-0.010	41.732	-0.233	-0.233	0.000	0.000	0.000	0.000
100	A	101	ASP	-1	-0.841	-0.900	40.466	-7.632	-7.632	0.000	0.000	0.000	0.000
101	A	102	LEU	0	-0.018	0.001	38.193	-0.302	-0.302	0.000	0.000	0.000	0.000
102	A	103	VAL	0	-0.008	-0.009	36.943	-0.311	-0.311	0.000	0.000	0.000	0.000
103	A	104	ARG	1	0.864	0.915	36.298	7.289	7.289	0.000	0.000	0.000	0.000
104	A	105	ARG	1	0.863	0.908	29.503	9.686	9.686	0.000	0.000	0.000	0.000
105	A	106	LEU	0	-0.004	-0.002	32.514	-0.390	-0.390	0.000	0.000	0.000	0.000
106	A	107	TYR	0	-0.010	-0.022	31.507	-0.452	-0.452	0.000	0.000	0.000	0.000
107	A	108	GLU	-1	-0.916	-0.948	30.477	-10.049	-10.049	0.000	0.000	0.000	0.000
108	A	109	VAL	0	-0.063	-0.020	26.666	-0.505	-0.505	0.000	0.000	0.000	0.000
109	A	110	ASN	0	-0.047	-0.024	26.582	-0.737	-0.737	0.000	0.000	0.000	0.000
110	A	111	LEU	0	-0.006	-0.002	27.519	-0.232	-0.232	0.000	0.000	0.000	0.000
111	A	112	PHE	0	0.022	0.005	27.022	-0.323	-0.323	0.000	0.000	0.000	0.000
112	A	113	SER	0	-0.013	-0.026	24.397	-0.380	-0.380	0.000	0.000	0.000	0.000
113	A	114	VAL	0	-0.021	-0.004	22.155	-0.683	-0.683	0.000	0.000	0.000	0.000
114	A	115	MET	0	0.005	0.003	22.527	-0.412	-0.412	0.000	0.000	0.000	0.000
115	A	116	ASP	-1	-0.843	-0.909	23.619	-12.887	-12.887	0.000	0.000	0.000	0.000
116	A	117	LEU	0	0.011	0.007	16.819	-0.549	-0.549	0.000	0.000	0.000	0.000
117	A	118	VAL	0	-0.001	0.019	18.496	-0.977	-0.977	0.000	0.000	0.000	0.000
118	A	119	ARG	1	0.959	0.984	19.321	11.170	11.170	0.000	0.000	0.000	0.000
119	A	120	GLN	0	-0.044	-0.046	19.020	-0.564	-0.564	0.000	0.000	0.000	0.000
120	A	121	THR	0	0.006	-0.023	14.512	-0.826	-0.826	0.000	0.000	0.000	0.000
121	A	122	LEU	0	0.010	0.019	14.862	-1.323	-1.323	0.000	0.000	0.000	0.000
122	A	123	PRO	0	-0.053	-0.024	16.393	-0.596	-0.596	0.000	0.000	0.000	0.000
123	A	124	TYR	0	0.012	0.009	11.176	-0.652	-0.652	0.000	0.000	0.000	0.000
124	A	125	MET	0	-0.030	0.014	12.098	-2.402	-2.402	0.000	0.000	0.000	0.000
125	A	126	ARG	1	0.818	0.861	13.273	14.228	14.228	0.000	0.000	0.000	0.000
126	A	127	GLN	0	-0.050	-0.012	11.845	-0.910	-0.910	0.000	0.000	0.000	0.000
127	A	128	SER	0	-0.097	-0.073	9.028	0.082	0.082	0.000	0.000	0.000	0.000
128	A	129	LYS	1	0.935	0.974	10.719	21.337	21.337	0.000	0.000	0.000	0.000
129	A	130	GLY	0	0.019	0.015	11.962	-0.136	-0.136	0.000	0.000	0.000	0.000
130	A	131	SER	0	-0.007	-0.016	12.651	2.253	2.253	0.000	0.000	0.000	0.000
131	A	132	TYR	0	0.040	0.003	14.547	-1.116	-1.116	0.000	0.000	0.000	0.000
132	A	133	LEU	0	-0.010	-0.012	14.893	0.651	0.651	0.000	0.000	0.000	0.000
133	A	134	PHE	0	0.044	0.009	18.663	-0.158	-0.158	0.000	0.000	0.000	0.000
134	A	135	VAL	0	-0.016	0.012	21.041	0.209	0.209	0.000	0.000	0.000	0.000
135	A	136	SER	0	0.013	-0.008	23.523	0.626	0.626	0.000	0.000	0.000	0.000
136	A	137	SER	0	0.049	0.000	27.079	0.066	0.066	0.000	0.000	0.000	0.000
137	A	138	GLY	0	-0.005	0.012	30.043	0.090	0.090	0.000	0.000	0.000	0.000
138	A	139	ALA	0	0.028	-0.011	32.847	0.263	0.263	0.000	0.000	0.000	0.000
139	A	140	SER	0	-0.059	-0.015	31.670	0.184	0.184	0.000	0.000	0.000	0.000
140	A	141	THR	0	-0.012	-0.007	33.830	0.165	0.165	0.000	0.000	0.000	0.000
141	A	142	LYS	1	0.909	0.972	34.903	9.246	9.246	0.000	0.000	0.000	0.000
142	A	143	PRO	0	0.023	0.013	38.509	-0.162	-0.162	0.000	0.000	0.000	0.000
143	A	144	TYR	0	-0.023	-0.014	36.247	0.059	0.059	0.000	0.000	0.000	0.000
144	A	145	ASP	-1	-0.727	-0.865	40.815	-7.017	-7.017	0.000	0.000	0.000	0.000
145	A	146	ALA	0	0.029	0.029	42.221	-0.155	-0.155	0.000	0.000	0.000	0.000
146	A	147	TRP	0	-0.026	-0.038	34.581	-0.322	-0.322	0.000	0.000	0.000	0.000
147	A	148	SER	0	0.006	0.003	38.022	-0.278	-0.278	0.000	0.000	0.000	0.000
148	A	149	ALA	0	0.053	0.046	37.591	-0.141	-0.141	0.000	0.000	0.000	0.000
149	A	150	TYR	0	0.053	0.030	30.069	-0.260	-0.260	0.000	0.000	0.000	0.000
150	A	151	GLY	0	0.040	0.021	33.575	-0.306	-0.306	0.000	0.000	0.000	0.000
151	A	152	SER	0	-0.012	-0.020	34.542	-0.252	-0.252	0.000	0.000	0.000	0.000
152	A	153	SER	0	-0.004	0.007	31.873	-0.286	-0.286	0.000	0.000	0.000	0.000
153	A	154	LYS	1	0.888	0.934	26.368	11.316	11.316	0.000	0.000	0.000	0.000
154	A	155	ALA	0	0.000	0.001	30.423	-0.277	-0.277	0.000	0.000	0.000	0.000
155	A	156	ALA	0	-0.005	-0.001	31.943	-0.139	-0.139	0.000	0.000	0.000	0.000
156	A	157	LEU	0	0.001	0.000	24.664	-0.252	-0.252	0.000	0.000	0.000	0.000
157	A	158	ASN	0	0.028	0.039	27.022	-0.836	-0.836	0.000	0.000	0.000	0.000
158	A	159	TYR	0	0.020	0.017	28.541	-0.147	-0.147	0.000	0.000	0.000	0.000
159	A	160	PHE	0	0.024	0.019	23.558	-0.121	-0.121	0.000	0.000	0.000	0.000
160	A	161	CYS	0	-0.057	-0.004	24.149	-0.565	-0.565	0.000	0.000	0.000	0.000
161	A	162	LEU	0	0.032	0.018	24.903	-0.336	-0.336	0.000	0.000	0.000	0.000
162	A	163	SER	0	-0.011	-0.007	27.505	0.098	0.098	0.000	0.000	0.000	0.000
163	A	164	LEU	0	0.004	0.005	20.112	-0.109	-0.109	0.000	0.000	0.000	0.000
164	A	165	ALA	0	-0.031	-0.019	23.058	-0.354	-0.354	0.000	0.000	0.000	0.000
165	A	166	THR	0	-0.083	-0.041	24.064	0.067	0.067	0.000	0.000	0.000	0.000
166	A	167	GLU	-1	-0.962	-0.976	25.638	-11.162	-11.162	0.000	0.000	0.000	0.000
167	A	168	GLU	-1	-0.794	-0.855	20.699	-14.521	-14.521	0.000	0.000	0.000	0.000
168	A	169	PRO	0	0.039	0.015	21.115	-0.816	-0.816	0.000	0.000	0.000	0.000
169	A	170	LEU	0	-0.053	-0.021	17.784	-0.425	-0.425	0.000	0.000	0.000	0.000
170	A	171	ILE	0	-0.047	-0.001	15.532	-1.369	-1.369	0.000	0.000	0.000	0.000
171	A	172	ARG	1	0.851	0.918	16.927	17.073	17.073	0.000	0.000	0.000	0.000
172	A	173	ALA	0	0.043	0.021	18.007	-0.721	-0.721	0.000	0.000	0.000	0.000
173	A	174	LEU	0	0.008	0.002	20.376	0.414	0.414	0.000	0.000	0.000	0.000
174	A	175	SER	0	-0.013	-0.017	21.608	-0.525	-0.525	0.000	0.000	0.000	0.000
175	A	176	ILE	0	0.022	0.005	20.430	0.198	0.198	0.000	0.000	0.000	0.000
176	A	177	ALA	0	0.001	0.007	24.373	-0.081	-0.081	0.000	0.000	0.000	0.000
177	A	178	PRO	0	-0.015	0.002	24.143	-0.056	-0.056	0.000	0.000	0.000	0.000
178	A	179	GLY	0	0.014	0.002	25.621	0.060	0.060	0.000	0.000	0.000	0.000
179	A	180	VAL	0	-0.049	-0.025	29.001	0.142	0.142	0.000	0.000	0.000	0.000
180	A	181	VAL	0	0.008	0.004	25.497	-0.093	-0.093	0.000	0.000	0.000	0.000
181	A	182	ASP	-1	-0.911	-0.951	28.841	-9.686	-9.686	0.000	0.000	0.000	0.000
182	A	183	THR	0	-0.045	-0.045	26.364	-0.497	-0.497	0.000	0.000	0.000	0.000
183	A	184	ASP	-1	-0.761	-0.871	29.208	-10.278	-10.278	0.000	0.000	0.000	0.000
184	A	185	MET	0	-0.001	0.021	29.169	0.239	0.239	0.000	0.000	0.000	0.000
185	A	186	GLN	0	-0.020	-0.022	31.719	0.506	0.506	0.000	0.000	0.000	0.000
186	A	187	GLN	0	-0.086	-0.042	33.415	0.027	0.027	0.000	0.000	0.000	0.000
187	A	188	ASP	-1	-0.861	-0.940	33.473	-8.944	-8.944	0.000	0.000	0.000	0.000
188	A	189	ILE	0	-0.063	-0.029	34.464	0.275	0.275	0.000	0.000	0.000	0.000
189	A	190	ARG	1	0.869	0.942	34.884	8.947	8.947	0.000	0.000	0.000	0.000
190	A	191	GLU	-1	-0.847	-0.925	38.917	-8.001	-8.001	0.000	0.000	0.000	0.000
191	A	192	VAL	0	-0.030	-0.002	38.161	0.137	0.137	0.000	0.000	0.000	0.000
192	A	193	PHE	0	0.005	-0.028	34.972	0.144	0.144	0.000	0.000	0.000	0.000
193	A	194	GLY	0	0.051	0.023	40.774	0.131	0.131	0.000	0.000	0.000	0.000
194	A	195	GLN	0	-0.046	-0.021	42.870	0.224	0.224	0.000	0.000	0.000	0.000
195	A	196	ASN	0	-0.054	-0.029	43.443	0.272	0.272	0.000	0.000	0.000	0.000
196	A	197	MET	0	-0.057	-0.002	40.729	-0.142	-0.142	0.000	0.000	0.000	0.000
197	A	198	ALA	0	0.023	0.019	45.432	0.127	0.127	0.000	0.000	0.000	0.000
198	A	199	PRO	0	0.017	-0.006	46.613	-0.141	-0.141	0.000	0.000	0.000	0.000
199	A	200	ASP	-1	-0.873	-0.935	47.191	-6.759	-6.759	0.000	0.000	0.000	0.000
200	A	201	ALA	0	-0.008	-0.011	43.632	-0.169	-0.169	0.000	0.000	0.000	0.000
201	A	202	LEU	0	-0.018	0.007	41.749	-0.238	-0.238	0.000	0.000	0.000	0.000
202	A	203	LYS	1	0.844	0.924	42.374	6.918	6.918	0.000	0.000	0.000	0.000
203	A	204	ARG	1	0.932	0.985	36.125	8.338	8.338	0.000	0.000	0.000	0.000
204	A	205	PHE	0	-0.018	-0.037	35.703	-0.264	-0.264	0.000	0.000	0.000	0.000
205	A	206	THR	0	-0.040	-0.019	38.609	-0.158	-0.158	0.000	0.000	0.000	0.000
206	A	207	ASP	-1	-0.800	-0.902	40.774	-7.317	-7.317	0.000	0.000	0.000	0.000
207	A	208	LEU	0	-0.062	-0.026	35.577	-0.105	-0.105	0.000	0.000	0.000	0.000
208	A	209	HIS	0	0.026	0.015	36.239	-0.328	-0.328	0.000	0.000	0.000	0.000
209	A	210	GLU	-1	-0.847	-0.917	37.653	-7.339	-7.339	0.000	0.000	0.000	0.000
210	A	211	ASN	0	-0.037	-0.029	39.929	0.117	0.117	0.000	0.000	0.000	0.000
211	A	212	LYS	1	0.834	0.920	35.628	8.349	8.349	0.000	0.000	0.000	0.000
212	A	213	GLN	0	0.009	0.002	34.639	-0.146	-0.146	0.000	0.000	0.000	0.000
213	A	214	LEU	0	-0.060	-0.011	31.853	-0.211	-0.211	0.000	0.000	0.000	0.000
214	A	215	LEU	0	-0.013	-0.007	26.774	-0.095	-0.095	0.000	0.000	0.000	0.000
215	A	216	ALA	0	0.075	0.041	26.000	0.004	0.004	0.000	0.000	0.000	0.000
216	A	217	PRO	0	0.060	0.010	23.090	-0.393	-0.393	0.000	0.000	0.000	0.000
217	A	218	GLU	-1	-0.907	-0.974	20.281	-14.246	-14.246	0.000	0.000	0.000	0.000
218	A	219	VAL	0	-0.040	-0.006	20.338	-0.685	-0.685	0.000	0.000	0.000	0.000
219	A	220	PRO	0	0.019	0.017	21.612	-0.520	-0.520	0.000	0.000	0.000	0.000
220	A	221	GLY	0	0.046	0.012	19.108	-0.645	-0.645	0.000	0.000	0.000	0.000
221	A	222	GLY	0	0.008	-0.010	16.761	-1.269	-1.269	0.000	0.000	0.000	0.000
222	A	223	PHE	0	-0.055	-0.027	16.475	-1.087	-1.087	0.000	0.000	0.000	0.000
223	A	224	TYR	0	0.028	-0.001	16.777	-0.873	-0.873	0.000	0.000	0.000	0.000
224	A	225	ALA	0	0.034	0.014	12.919	-1.344	-1.344	0.000	0.000	0.000	0.000
225	A	226	SER	0	-0.045	-0.019	11.959	-2.703	-2.703	0.000	0.000	0.000	0.000
226	A	227	LEU	0	0.021	0.010	13.027	-1.253	-1.253	0.000	0.000	0.000	0.000
227	A	228	ALA	0	0.019	0.023	10.975	-0.677	-0.677	0.000	0.000	0.000	0.000
228	A	229	LEU	0	-0.077	-0.037	6.909	-3.320	-3.320	0.000	0.000	0.000	0.000
229	A	230	ARG	1	0.884	0.934	9.101	20.688	20.688	0.000	0.000	0.000	0.000
230	A	231	GLY	0	0.013	0.027	11.801	0.036	0.036	0.000	0.000	0.000	0.000
231	A	232	VAL	0	-0.012	-0.010	13.747	0.868	0.868	0.000	0.000	0.000	0.000
232	A	233	PRO	0	-0.009	0.005	17.557	-0.130	-0.130	0.000	0.000	0.000	0.000
233	A	234	GLU	-1	-0.871	-0.954	19.610	-13.147	-13.147	0.000	0.000	0.000	0.000
234	A	235	ASN	0	0.012	0.004	21.923	-0.017	-0.017	0.000	0.000	0.000	0.000
235	A	236	LEU	0	-0.035	-0.025	22.598	0.553	0.553	0.000	0.000	0.000	0.000
236	A	237	ASN	0	0.011	-0.001	21.985	-0.371	-0.371	0.000	0.000	0.000	0.000
237	A	238	GLY	0	0.037	0.012	23.304	0.651	0.651	0.000	0.000	0.000	0.000
238	A	239	ARG	1	0.858	0.940	25.317	12.369	12.369	0.000	0.000	0.000	0.000
239	A	240	TYR	0	-0.003	-0.024	25.806	-0.272	-0.272	0.000	0.000	0.000	0.000
240	A	241	VAL	-1	-0.866	-0.916	24.412	-11.538	-11.538	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:2:THR)