FMO DATABASE

FMODB ID: 9RYV2

Calculation Name: 1N5D-A-Xray547

Preferred Name:

Target Type:

Ligand Name: nadph dihydro-nicotinamide-adenine-dinucleotide phosphate | sulfate ion

Ligand 3-letter code: NDP | SO4

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 1N5D

Chain ID: A

ChEMBL ID:

UniProt ID: Q28960

Base Structure: X-ray

Registration Date: 2025-10-05

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	288
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-4016925.230879
FMO2-HF: Nuclear repulsion	3905993.409917
FMO2-HF: Total energy	-110931.820962
FMO2-MP2: Total energy	-111254.699999

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:SER)

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

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.
-95.944	-88.623	12.507	-9.256	-10.572	-0.108

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.790 / q_NPA : 0.878

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	ASN	0	-0.010	-0.004	3.859	-5.302	-3.445	-0.023	-0.976	-0.859	-0.003
77	A	77	ARG	1	0.895	0.939	4.679	21.022	21.153	-0.001	-0.011	-0.118	0.000
78	A	78	LYS	1	0.938	0.963	2.676	13.053	15.011	0.246	-1.028	-1.177	-0.011
79	A	79	GLU	-1	-0.874	-0.912	2.931	-47.761	-45.771	0.411	-1.082	-1.319	-0.010
80	A	80	TYR	0	-0.036	-0.062	3.382	-4.889	-3.317	0.056	-0.716	-0.911	-0.004
81	A	81	GLY	0	-0.058	-0.025	1.940	-39.767	-38.451	11.680	-7.369	-5.627	-0.080
82	A	82	GLY	0	-0.007	-0.006	2.887	4.531	2.968	0.139	1.929	-0.505	0.000
129	A	129	LYS	1	0.902	0.945	4.307	49.001	49.061	-0.001	-0.003	-0.056	0.000
4	A	4	THR	0	-0.002	0.016	6.524	6.492	6.492	0.000	0.000	0.000	0.000
5	A	5	ARG	1	0.887	0.938	6.848	19.721	19.721	0.000	0.000	0.000	0.000
6	A	6	VAL	0	-0.008	-0.006	7.681	1.382	1.382	0.000	0.000	0.000	0.000
7	A	7	ALA	0	0.040	0.025	10.170	0.117	0.117	0.000	0.000	0.000	0.000
8	A	8	LEU	0	-0.005	-0.001	13.041	-0.040	-0.040	0.000	0.000	0.000	0.000
9	A	9	VAL	0	0.015	0.021	15.312	0.684	0.684	0.000	0.000	0.000	0.000
10	A	10	THR	0	0.047	0.036	18.701	0.215	0.215	0.000	0.000	0.000	0.000
11	A	11	GLY	0	0.004	0.004	20.656	0.658	0.658	0.000	0.000	0.000	0.000
12	A	12	ALA	0	0.006	0.002	21.265	0.538	0.538	0.000	0.000	0.000	0.000
13	A	13	ASN	0	-0.027	-0.024	23.341	-0.054	-0.054	0.000	0.000	0.000	0.000
14	A	14	LYS	1	0.859	0.902	25.456	10.399	10.399	0.000	0.000	0.000	0.000
15	A	15	GLY	0	0.010	0.009	27.733	-0.254	-0.254	0.000	0.000	0.000	0.000
16	A	16	ILE	0	0.066	0.028	27.525	-0.179	-0.179	0.000	0.000	0.000	0.000
17	A	17	GLY	0	0.059	0.029	24.413	-0.291	-0.291	0.000	0.000	0.000	0.000
18	A	18	PHE	0	-0.042	-0.014	23.628	-0.580	-0.580	0.000	0.000	0.000	0.000
19	A	19	ALA	0	0.023	0.020	24.936	-0.272	-0.272	0.000	0.000	0.000	0.000
20	A	20	ILE	0	0.018	0.005	21.356	-0.206	-0.206	0.000	0.000	0.000	0.000
21	A	21	VAL	0	-0.005	-0.005	19.619	-0.602	-0.602	0.000	0.000	0.000	0.000
22	A	22	ARG	1	0.818	0.895	21.475	10.574	10.574	0.000	0.000	0.000	0.000
23	A	23	ASP	-1	-0.880	-0.943	23.691	-12.146	-12.146	0.000	0.000	0.000	0.000
24	A	24	LEU	0	-0.006	-0.011	17.763	-0.395	-0.395	0.000	0.000	0.000	0.000
25	A	25	CYS	0	-0.090	-0.050	19.409	-0.823	-0.823	0.000	0.000	0.000	0.000
26	A	26	ARG	1	0.874	0.939	20.434	12.001	12.001	0.000	0.000	0.000	0.000
27	A	27	GLN	0	-0.024	-0.013	21.497	0.370	0.370	0.000	0.000	0.000	0.000
28	A	28	PHE	0	-0.043	-0.008	12.245	-0.192	-0.192	0.000	0.000	0.000	0.000
29	A	29	ALA	0	-0.001	0.005	15.725	-0.093	-0.093	0.000	0.000	0.000	0.000
30	A	30	GLY	0	-0.030	-0.031	12.357	-1.888	-1.888	0.000	0.000	0.000	0.000
31	A	31	ASP	-1	-0.789	-0.844	10.635	-25.663	-25.663	0.000	0.000	0.000	0.000
32	A	32	VAL	0	-0.010	-0.017	12.965	-0.336	-0.336	0.000	0.000	0.000	0.000
33	A	33	VAL	0	-0.029	-0.016	11.781	0.326	0.326	0.000	0.000	0.000	0.000
34	A	34	LEU	0	0.000	0.004	15.051	0.640	0.640	0.000	0.000	0.000	0.000
35	A	35	THR	0	0.009	-0.017	16.042	-0.140	-0.140	0.000	0.000	0.000	0.000
36	A	36	ALA	0	-0.023	-0.026	18.979	0.803	0.803	0.000	0.000	0.000	0.000
37	A	37	ARG	1	0.971	1.010	21.637	10.742	10.742	0.000	0.000	0.000	0.000
38	A	38	ASP	-1	-0.857	-0.915	23.837	-10.763	-10.763	0.000	0.000	0.000	0.000
39	A	39	VAL	0	0.071	0.027	21.709	-0.233	-0.233	0.000	0.000	0.000	0.000
40	A	40	ALA	0	-0.001	0.015	23.770	-0.154	-0.154	0.000	0.000	0.000	0.000
41	A	41	ARG	1	0.894	0.919	26.881	10.749	10.749	0.000	0.000	0.000	0.000
42	A	42	GLY	0	0.022	0.007	23.007	0.049	0.049	0.000	0.000	0.000	0.000
43	A	43	GLN	0	0.007	-0.004	21.588	-0.615	-0.615	0.000	0.000	0.000	0.000
44	A	44	ALA	0	-0.022	-0.002	23.584	0.051	0.051	0.000	0.000	0.000	0.000
45	A	45	ALA	0	-0.003	0.010	24.522	0.191	0.191	0.000	0.000	0.000	0.000
46	A	46	VAL	0	0.025	0.006	19.938	0.036	0.036	0.000	0.000	0.000	0.000
47	A	47	LYS	1	0.980	0.988	22.903	10.841	10.841	0.000	0.000	0.000	0.000
48	A	48	GLN	0	-0.045	-0.025	25.706	0.330	0.330	0.000	0.000	0.000	0.000
49	A	49	LEU	0	0.029	0.017	22.780	0.164	0.164	0.000	0.000	0.000	0.000
50	A	50	GLN	0	0.002	0.000	21.856	0.299	0.299	0.000	0.000	0.000	0.000
51	A	51	ALA	0	-0.044	-0.013	25.150	0.172	0.172	0.000	0.000	0.000	0.000
52	A	52	GLU	-1	-0.843	-0.893	27.000	-10.911	-10.911	0.000	0.000	0.000	0.000
53	A	53	GLY	0	-0.021	-0.004	26.140	0.015	0.015	0.000	0.000	0.000	0.000
54	A	54	LEU	0	-0.049	-0.012	22.416	-0.497	-0.497	0.000	0.000	0.000	0.000
55	A	55	SER	0	-0.008	-0.020	18.025	0.445	0.445	0.000	0.000	0.000	0.000
56	A	56	PRO	0	0.007	0.014	17.054	-1.059	-1.059	0.000	0.000	0.000	0.000
57	A	57	ARG	1	0.814	0.881	8.681	28.593	28.593	0.000	0.000	0.000	0.000
58	A	58	PHE	0	0.005	-0.007	15.541	0.548	0.548	0.000	0.000	0.000	0.000
59	A	59	HIS	0	-0.011	-0.016	12.937	-1.796	-1.796	0.000	0.000	0.000	0.000
60	A	60	GLN	0	-0.007	-0.016	16.118	1.066	1.066	0.000	0.000	0.000	0.000
61	A	61	LEU	0	0.008	-0.001	17.316	-0.923	-0.923	0.000	0.000	0.000	0.000
62	A	62	ASP	-1	-0.848	-0.933	19.576	-11.509	-11.509	0.000	0.000	0.000	0.000
63	A	63	ILE	0	-0.020	-0.007	21.235	-0.429	-0.429	0.000	0.000	0.000	0.000
64	A	64	ILE	0	-0.042	-0.021	22.877	0.183	0.183	0.000	0.000	0.000	0.000
65	A	65	ASP	-1	-0.878	-0.923	22.256	-13.308	-13.308	0.000	0.000	0.000	0.000
66	A	66	LEU	0	0.056	0.006	19.564	-0.716	-0.716	0.000	0.000	0.000	0.000
67	A	67	GLN	0	-0.005	0.003	18.907	-0.818	-0.818	0.000	0.000	0.000	0.000
68	A	68	SER	0	-0.002	-0.005	17.633	-0.766	-0.766	0.000	0.000	0.000	0.000
69	A	69	ILE	0	-0.039	-0.015	16.506	-0.998	-0.998	0.000	0.000	0.000	0.000
70	A	70	ARG	1	0.867	0.927	14.379	15.919	15.919	0.000	0.000	0.000	0.000
71	A	71	ALA	0	0.032	0.019	12.868	-1.620	-1.620	0.000	0.000	0.000	0.000
72	A	72	LEU	0	-0.001	0.007	12.125	-1.550	-1.550	0.000	0.000	0.000	0.000
73	A	73	CYS	0	-0.015	-0.008	10.676	-2.282	-2.282	0.000	0.000	0.000	0.000
74	A	74	ASP	-1	-0.865	-0.916	8.457	-28.469	-28.469	0.000	0.000	0.000	0.000
75	A	75	PHE	0	-0.025	-0.006	7.354	-4.418	-4.418	0.000	0.000	0.000	0.000
76	A	76	LEU	0	0.024	0.008	6.762	-4.118	-4.118	0.000	0.000	0.000	0.000
83	A	83	LEU	0	-0.037	-0.019	5.774	-0.735	-0.735	0.000	0.000	0.000	0.000
84	A	84	ASP	-1	-0.789	-0.865	8.278	-34.012	-34.012	0.000	0.000	0.000	0.000
85	A	85	VAL	0	0.030	0.013	10.684	2.039	2.039	0.000	0.000	0.000	0.000
86	A	86	LEU	0	-0.002	0.012	14.042	-0.686	-0.686	0.000	0.000	0.000	0.000
87	A	87	VAL	0	0.011	0.001	16.007	1.000	1.000	0.000	0.000	0.000	0.000
88	A	88	ASN	0	-0.019	-0.024	19.419	-0.311	-0.311	0.000	0.000	0.000	0.000
89	A	89	ASN	0	0.001	-0.023	21.749	0.976	0.976	0.000	0.000	0.000	0.000
90	A	90	ALA	0	-0.065	-0.019	23.791	0.558	0.558	0.000	0.000	0.000	0.000
91	A	91	ALA	0	0.022	0.013	25.506	0.026	0.026	0.000	0.000	0.000	0.000
92	A	92	ILE	0	-0.068	-0.038	29.077	0.095	0.095	0.000	0.000	0.000	0.000
93	A	93	ALA	0	0.049	0.008	32.464	-0.001	-0.001	0.000	0.000	0.000	0.000
94	A	94	PHE	0	-0.032	0.000	36.130	0.009	0.009	0.000	0.000	0.000	0.000
95	A	95	GLN	0	0.015	0.008	38.510	0.173	0.173	0.000	0.000	0.000	0.000
96	A	96	LEU	0	0.039	0.004	42.163	0.061	0.061	0.000	0.000	0.000	0.000
97	A	97	ASP	-1	-0.905	-0.948	45.489	-6.595	-6.595	0.000	0.000	0.000	0.000
98	A	98	ASN	0	-0.022	0.011	40.841	0.048	0.048	0.000	0.000	0.000	0.000
99	A	99	PRO	0	0.014	-0.007	44.814	0.008	0.008	0.000	0.000	0.000	0.000
100	A	100	THR	0	-0.056	-0.019	40.678	0.026	0.026	0.000	0.000	0.000	0.000
101	A	101	PRO	0	0.033	0.010	44.019	0.009	0.009	0.000	0.000	0.000	0.000
102	A	102	PHE	0	0.042	0.024	43.560	-0.186	-0.186	0.000	0.000	0.000	0.000
103	A	103	HIS	0	0.099	0.050	42.723	-0.144	-0.144	0.000	0.000	0.000	0.000
104	A	104	ILE	0	0.037	0.021	39.766	-0.220	-0.220	0.000	0.000	0.000	0.000
105	A	105	GLN	0	-0.048	-0.027	38.866	-0.348	-0.348	0.000	0.000	0.000	0.000
106	A	106	ALA	0	0.001	0.017	37.989	-0.290	-0.290	0.000	0.000	0.000	0.000
107	A	107	GLU	-1	-0.939	-0.964	36.169	-8.696	-8.696	0.000	0.000	0.000	0.000
108	A	108	LEU	0	-0.019	-0.021	34.436	-0.400	-0.400	0.000	0.000	0.000	0.000
109	A	109	THR	0	-0.027	-0.043	33.124	-0.355	-0.355	0.000	0.000	0.000	0.000
110	A	110	MET	0	-0.017	0.011	32.394	-0.366	-0.366	0.000	0.000	0.000	0.000
111	A	111	LYS	1	0.949	0.979	29.729	9.914	9.914	0.000	0.000	0.000	0.000
112	A	112	THR	0	-0.031	-0.021	27.988	-0.559	-0.559	0.000	0.000	0.000	0.000
113	A	113	ASN	0	0.024	0.005	27.479	-0.603	-0.603	0.000	0.000	0.000	0.000
114	A	114	PHE	0	0.023	0.025	28.252	-0.247	-0.247	0.000	0.000	0.000	0.000
115	A	115	MET	0	-0.021	-0.009	26.933	-0.567	-0.567	0.000	0.000	0.000	0.000
116	A	116	GLY	0	0.059	0.037	24.670	-0.435	-0.435	0.000	0.000	0.000	0.000
117	A	117	THR	0	-0.025	-0.030	23.090	-0.809	-0.809	0.000	0.000	0.000	0.000
118	A	118	ARG	1	0.896	0.944	22.160	11.615	11.615	0.000	0.000	0.000	0.000
119	A	119	ASN	0	-0.012	-0.005	21.765	-0.500	-0.500	0.000	0.000	0.000	0.000
120	A	120	VAL	0	-0.008	-0.008	17.686	-0.822	-0.822	0.000	0.000	0.000	0.000
121	A	121	CYS	0	-0.038	-0.017	17.497	-1.133	-1.133	0.000	0.000	0.000	0.000
122	A	122	THR	0	-0.001	-0.012	17.634	-0.609	-0.609	0.000	0.000	0.000	0.000
123	A	123	GLU	-1	-0.873	-0.927	15.140	-18.601	-18.601	0.000	0.000	0.000	0.000
124	A	124	LEU	0	0.012	-0.003	12.378	-1.786	-1.786	0.000	0.000	0.000	0.000
125	A	125	LEU	0	-0.009	0.000	12.781	-1.543	-1.543	0.000	0.000	0.000	0.000
126	A	126	PRO	0	-0.028	-0.021	12.829	-0.786	-0.786	0.000	0.000	0.000	0.000
127	A	127	LEU	0	-0.035	-0.007	7.788	-2.210	-2.210	0.000	0.000	0.000	0.000
128	A	128	ILE	0	-0.035	0.007	8.561	-3.289	-3.289	0.000	0.000	0.000	0.000
130	A	130	PRO	0	0.038	0.001	9.330	2.226	2.226	0.000	0.000	0.000	0.000
131	A	131	GLN	0	-0.025	-0.014	11.667	-0.689	-0.689	0.000	0.000	0.000	0.000
132	A	132	GLY	0	0.003	0.022	12.890	0.199	0.199	0.000	0.000	0.000	0.000
133	A	133	ARG	1	0.744	0.837	13.554	19.006	19.006	0.000	0.000	0.000	0.000
134	A	134	VAL	0	-0.002	-0.006	16.050	-0.809	-0.809	0.000	0.000	0.000	0.000
135	A	135	VAL	0	-0.007	0.003	18.325	0.914	0.914	0.000	0.000	0.000	0.000
136	A	136	ASN	0	0.012	-0.002	21.523	-0.660	-0.660	0.000	0.000	0.000	0.000
137	A	137	VAL	0	0.024	0.005	24.009	0.508	0.508	0.000	0.000	0.000	0.000
138	A	138	SER	0	-0.005	-0.015	26.769	0.219	0.219	0.000	0.000	0.000	0.000
139	A	139	SER	0	0.040	-0.015	29.824	0.135	0.135	0.000	0.000	0.000	0.000
140	A	140	THR	0	0.003	-0.077	33.379	0.132	0.132	0.000	0.000	0.000	0.000
141	A	141	GLU	-1	-0.825	-0.895	36.587	-7.646	-7.646	0.000	0.000	0.000	0.000
142	A	142	GLY	0	-0.004	0.001	35.446	0.148	0.148	0.000	0.000	0.000	0.000
143	A	143	VAL	0	-0.032	-0.011	36.110	0.085	0.085	0.000	0.000	0.000	0.000
144	A	144	ARG	1	0.763	0.856	38.384	7.658	7.658	0.000	0.000	0.000	0.000
145	A	145	ALA	0	0.039	0.015	39.275	0.161	0.161	0.000	0.000	0.000	0.000
146	A	146	LEU	0	-0.014	-0.006	37.521	0.105	0.105	0.000	0.000	0.000	0.000
147	A	147	ASN	0	-0.034	-0.037	40.523	0.114	0.114	0.000	0.000	0.000	0.000
148	A	148	GLU	-1	-0.850	-0.882	43.804	-7.061	-7.061	0.000	0.000	0.000	0.000
149	A	149	CYS	0	-0.074	-0.011	42.316	0.049	0.049	0.000	0.000	0.000	0.000
150	A	150	SER	0	-0.001	-0.016	44.638	-0.005	-0.005	0.000	0.000	0.000	0.000
151	A	151	PRO	0	0.037	0.008	45.158	-0.190	-0.190	0.000	0.000	0.000	0.000
152	A	152	GLU	-1	-0.822	-0.898	44.986	-6.833	-6.833	0.000	0.000	0.000	0.000
153	A	153	LEU	0	-0.016	-0.002	41.478	-0.201	-0.201	0.000	0.000	0.000	0.000
154	A	154	GLN	0	-0.028	-0.018	40.691	-0.325	-0.325	0.000	0.000	0.000	0.000
155	A	155	GLN	0	-0.005	-0.006	40.430	-0.237	-0.237	0.000	0.000	0.000	0.000
156	A	156	LYS	1	0.911	0.964	38.723	7.370	7.370	0.000	0.000	0.000	0.000
157	A	157	PHE	0	0.030	-0.001	35.610	-0.278	-0.278	0.000	0.000	0.000	0.000
158	A	158	LYS	1	0.898	0.941	35.544	7.444	7.444	0.000	0.000	0.000	0.000
159	A	159	SER	0	0.006	0.023	36.443	-0.130	-0.130	0.000	0.000	0.000	0.000
160	A	160	GLU	-1	-0.839	-0.917	33.406	-9.723	-9.723	0.000	0.000	0.000	0.000
161	A	161	THR	0	-0.056	-0.038	33.040	-0.282	-0.282	0.000	0.000	0.000	0.000
162	A	162	ILE	0	-0.051	0.008	32.597	-0.158	-0.158	0.000	0.000	0.000	0.000
163	A	163	THR	0	0.031	-0.011	30.780	-0.434	-0.434	0.000	0.000	0.000	0.000
164	A	164	GLU	-1	-0.788	-0.878	24.829	-12.924	-12.924	0.000	0.000	0.000	0.000
165	A	165	GLU	-1	-0.865	-0.944	28.364	-11.077	-11.077	0.000	0.000	0.000	0.000
166	A	166	GLU	-1	-0.807	-0.880	31.464	-8.753	-8.753	0.000	0.000	0.000	0.000
167	A	167	LEU	0	-0.024	0.007	29.573	0.226	0.226	0.000	0.000	0.000	0.000
168	A	168	VAL	0	-0.008	-0.018	28.916	0.125	0.125	0.000	0.000	0.000	0.000
169	A	169	GLY	0	0.011	0.017	32.145	0.168	0.168	0.000	0.000	0.000	0.000
170	A	170	LEU	0	-0.025	-0.019	35.695	0.236	0.236	0.000	0.000	0.000	0.000
171	A	171	MET	0	-0.037	-0.017	32.313	0.152	0.152	0.000	0.000	0.000	0.000
172	A	172	ASN	0	0.003	-0.019	32.508	0.114	0.114	0.000	0.000	0.000	0.000
173	A	173	LYS	1	0.765	0.870	36.293	7.512	7.512	0.000	0.000	0.000	0.000
174	A	174	PHE	0	0.047	0.033	38.306	0.186	0.186	0.000	0.000	0.000	0.000
175	A	175	VAL	0	0.011	0.009	36.502	0.164	0.164	0.000	0.000	0.000	0.000
176	A	176	GLU	-1	-0.811	-0.917	39.861	-7.509	-7.509	0.000	0.000	0.000	0.000
177	A	177	ASP	-1	-0.753	-0.878	42.299	-7.127	-7.127	0.000	0.000	0.000	0.000
178	A	178	THR	0	-0.057	-0.036	42.114	0.186	0.186	0.000	0.000	0.000	0.000
179	A	179	LYS	1	0.805	0.906	41.591	7.715	7.715	0.000	0.000	0.000	0.000
180	A	180	ASN	0	-0.072	-0.033	45.315	0.225	0.225	0.000	0.000	0.000	0.000
181	A	181	GLY	0	-0.007	0.011	47.914	0.147	0.147	0.000	0.000	0.000	0.000
182	A	182	VAL	0	-0.007	-0.006	47.561	0.137	0.137	0.000	0.000	0.000	0.000
183	A	183	HIS	0	-0.021	-0.018	44.958	0.041	0.041	0.000	0.000	0.000	0.000
184	A	184	ARG	1	0.895	0.912	46.841	6.385	6.385	0.000	0.000	0.000	0.000
185	A	185	LYS	1	0.865	0.937	49.640	6.002	6.002	0.000	0.000	0.000	0.000
186	A	186	GLU	-1	-0.860	-0.908	46.039	-6.744	-6.744	0.000	0.000	0.000	0.000
187	A	187	GLY	0	0.014	0.020	46.176	-0.134	-0.134	0.000	0.000	0.000	0.000
188	A	188	TRP	0	-0.048	-0.046	38.603	-0.210	-0.210	0.000	0.000	0.000	0.000
189	A	189	SER	0	-0.022	-0.033	42.367	0.119	0.119	0.000	0.000	0.000	0.000
190	A	190	ASP	-1	-0.758	-0.867	43.862	-6.778	-6.778	0.000	0.000	0.000	0.000
191	A	191	SER	0	-0.009	0.001	40.839	-0.126	-0.126	0.000	0.000	0.000	0.000
192	A	192	THR	0	0.033	0.010	39.080	-0.232	-0.232	0.000	0.000	0.000	0.000
193	A	193	TYR	0	0.014	0.004	33.343	-0.278	-0.278	0.000	0.000	0.000	0.000
194	A	194	GLY	0	0.064	0.041	35.654	-0.292	-0.292	0.000	0.000	0.000	0.000
195	A	195	VAL	0	0.054	0.021	36.298	-0.240	-0.240	0.000	0.000	0.000	0.000
196	A	196	THR	0	-0.057	-0.056	32.620	-0.341	-0.341	0.000	0.000	0.000	0.000
197	A	197	LYS	1	0.815	0.923	29.523	10.137	10.137	0.000	0.000	0.000	0.000
198	A	198	ILE	0	-0.010	0.010	32.357	-0.218	-0.218	0.000	0.000	0.000	0.000
199	A	199	GLY	0	0.055	0.021	31.751	-0.177	-0.177	0.000	0.000	0.000	0.000
200	A	200	VAL	0	-0.016	-0.013	26.668	-0.319	-0.319	0.000	0.000	0.000	0.000
201	A	201	SER	0	0.010	0.022	27.836	-0.528	-0.528	0.000	0.000	0.000	0.000
202	A	202	VAL	0	-0.008	0.004	29.535	-0.176	-0.176	0.000	0.000	0.000	0.000
203	A	203	LEU	0	0.018	0.010	24.849	-0.122	-0.122	0.000	0.000	0.000	0.000
204	A	204	SER	0	-0.029	-0.024	24.847	-0.636	-0.636	0.000	0.000	0.000	0.000
205	A	205	ARG	1	0.833	0.924	25.490	9.378	9.378	0.000	0.000	0.000	0.000
206	A	206	ILE	0	-0.003	0.004	26.177	-0.185	-0.185	0.000	0.000	0.000	0.000
207	A	207	TYR	0	0.014	-0.013	21.525	-0.309	-0.309	0.000	0.000	0.000	0.000
208	A	208	ALA	0	0.017	0.030	22.331	-0.529	-0.529	0.000	0.000	0.000	0.000
209	A	209	ARG	1	0.890	0.948	23.965	10.316	10.316	0.000	0.000	0.000	0.000
210	A	210	LYS	1	0.931	0.942	22.329	12.454	12.454	0.000	0.000	0.000	0.000
211	A	211	LEU	0	-0.004	-0.005	17.287	-0.410	-0.410	0.000	0.000	0.000	0.000
212	A	212	ARG	1	0.845	0.899	20.362	12.466	12.466	0.000	0.000	0.000	0.000
213	A	213	GLU	-1	-0.933	-0.941	22.935	-11.977	-11.977	0.000	0.000	0.000	0.000
214	A	214	GLN	0	-0.082	-0.051	19.905	-0.612	-0.612	0.000	0.000	0.000	0.000
215	A	215	ARG	1	0.773	0.870	11.434	22.647	22.647	0.000	0.000	0.000	0.000
216	A	216	ALA	0	0.005	0.014	18.016	-0.495	-0.495	0.000	0.000	0.000	0.000
217	A	217	GLY	0	-0.006	0.001	18.280	0.249	0.249	0.000	0.000	0.000	0.000
218	A	218	ASP	-1	-0.821	-0.900	13.853	-22.516	-22.516	0.000	0.000	0.000	0.000
219	A	219	LYS	1	0.862	0.931	15.224	13.816	13.816	0.000	0.000	0.000	0.000
220	A	220	ILE	0	-0.005	0.014	13.304	0.107	0.107	0.000	0.000	0.000	0.000
221	A	221	LEU	0	-0.049	-0.001	16.991	0.959	0.959	0.000	0.000	0.000	0.000
222	A	222	LEU	0	-0.009	-0.004	19.210	-0.562	-0.562	0.000	0.000	0.000	0.000
223	A	223	ASN	0	-0.020	-0.032	21.243	1.118	1.118	0.000	0.000	0.000	0.000
224	A	224	ALA	0	0.017	0.023	24.184	-0.351	-0.351	0.000	0.000	0.000	0.000
225	A	225	CYS	0	-0.053	-0.023	26.289	0.114	0.114	0.000	0.000	0.000	0.000
226	A	226	CYS	-1	-0.805	-0.776	28.844	-9.408	-9.408	0.000	0.000	0.000	0.000
227	A	227	PRO	0	0.019	0.011	29.911	0.011	0.011	0.000	0.000	0.000	0.000
228	A	228	GLY	0	0.078	0.020	31.702	0.222	0.222	0.000	0.000	0.000	0.000
229	A	229	TRP	0	-0.031	-0.037	35.027	-0.139	-0.139	0.000	0.000	0.000	0.000
230	A	230	VAL	0	0.014	0.008	32.762	0.087	0.087	0.000	0.000	0.000	0.000
231	A	231	ARG	1	0.836	0.938	35.851	8.109	8.109	0.000	0.000	0.000	0.000
232	A	232	THR	0	0.010	-0.007	32.466	-0.280	-0.280	0.000	0.000	0.000	0.000
233	A	233	ASP	-1	-0.827	-0.905	34.173	-9.063	-9.063	0.000	0.000	0.000	0.000
234	A	234	MET	0	-0.056	-0.005	31.952	0.112	0.112	0.000	0.000	0.000	0.000
235	A	235	GLY	0	0.012	0.021	36.142	0.153	0.153	0.000	0.000	0.000	0.000
236	A	236	GLY	0	0.064	0.038	38.133	0.253	0.253	0.000	0.000	0.000	0.000
237	A	237	PRO	0	0.000	-0.037	40.386	-0.097	-0.097	0.000	0.000	0.000	0.000
238	A	238	LYS	1	0.857	0.914	42.276	6.584	6.584	0.000	0.000	0.000	0.000
239	A	239	ALA	0	-0.004	0.039	39.182	0.068	0.068	0.000	0.000	0.000	0.000
240	A	240	PRO	0	0.025	0.013	40.246	-0.036	-0.036	0.000	0.000	0.000	0.000
241	A	241	LYS	1	0.856	0.935	34.440	9.233	9.233	0.000	0.000	0.000	0.000
242	A	242	SER	0	0.004	-0.022	34.562	0.042	0.042	0.000	0.000	0.000	0.000
243	A	243	PRO	0	0.023	-0.014	30.819	-0.122	-0.122	0.000	0.000	0.000	0.000
244	A	244	GLU	-1	-0.810	-0.892	30.003	-10.269	-10.269	0.000	0.000	0.000	0.000
245	A	245	VAL	0	0.031	0.014	30.354	-0.199	-0.199	0.000	0.000	0.000	0.000
246	A	246	GLY	0	-0.037	-0.017	31.546	-0.010	-0.010	0.000	0.000	0.000	0.000
247	A	247	ALA	0	0.012	-0.004	26.328	-0.238	-0.238	0.000	0.000	0.000	0.000
248	A	248	GLU	-1	-0.813	-0.897	26.579	-10.366	-10.366	0.000	0.000	0.000	0.000
249	A	249	THR	0	-0.027	-0.005	27.392	-0.200	-0.200	0.000	0.000	0.000	0.000
250	A	250	PRO	0	0.011	-0.017	24.365	-0.299	-0.299	0.000	0.000	0.000	0.000
251	A	251	VAL	0	0.024	0.012	22.527	-0.671	-0.671	0.000	0.000	0.000	0.000
252	A	252	TYR	0	0.001	-0.005	22.522	-0.543	-0.543	0.000	0.000	0.000	0.000
253	A	253	LEU	0	-0.017	-0.015	22.996	-0.269	-0.269	0.000	0.000	0.000	0.000
254	A	254	ALA	0	-0.018	-0.012	18.705	-0.599	-0.599	0.000	0.000	0.000	0.000
255	A	255	LEU	0	-0.046	-0.023	18.206	-1.081	-1.081	0.000	0.000	0.000	0.000
256	A	256	LEU	0	0.000	0.025	20.400	0.398	0.398	0.000	0.000	0.000	0.000
257	A	257	PRO	0	0.016	0.023	19.661	-0.897	-0.897	0.000	0.000	0.000	0.000
258	A	258	SER	0	0.011	-0.002	16.553	-0.247	-0.247	0.000	0.000	0.000	0.000
259	A	259	ASP	-1	-0.906	-0.957	18.766	-15.468	-15.468	0.000	0.000	0.000	0.000
260	A	260	ALA	0	0.018	0.022	21.070	0.631	0.631	0.000	0.000	0.000	0.000
261	A	261	GLU	-1	-0.858	-0.925	22.425	-13.469	-13.469	0.000	0.000	0.000	0.000
262	A	262	GLY	0	0.009	0.020	23.962	0.429	0.429	0.000	0.000	0.000	0.000
263	A	263	PRO	0	0.018	0.012	25.276	-0.103	-0.103	0.000	0.000	0.000	0.000
264	A	264	HIS	0	0.039	0.013	21.189	-0.678	-0.678	0.000	0.000	0.000	0.000
265	A	265	GLY	0	0.016	-0.002	24.923	0.470	0.470	0.000	0.000	0.000	0.000
266	A	266	GLN	0	-0.097	-0.046	26.748	0.727	0.727	0.000	0.000	0.000	0.000
267	A	267	PHE	0	0.006	0.007	28.251	-0.379	-0.379	0.000	0.000	0.000	0.000
268	A	268	VAL	0	-0.009	-0.014	27.883	0.194	0.194	0.000	0.000	0.000	0.000
269	A	269	THR	0	0.021	0.000	30.669	-0.090	-0.090	0.000	0.000	0.000	0.000
270	A	270	ASP	-1	-0.864	-0.934	32.955	-9.008	-9.008	0.000	0.000	0.000	0.000
271	A	271	LYS	1	0.837	0.907	29.159	10.488	10.488	0.000	0.000	0.000	0.000
272	A	272	LYS	1	0.971	1.003	31.021	8.216	8.216	0.000	0.000	0.000	0.000
273	A	273	VAL	0	0.002	-0.004	30.293	-0.182	-0.182	0.000	0.000	0.000	0.000
274	A	274	VAL	0	-0.002	-0.004	32.784	0.290	0.290	0.000	0.000	0.000	0.000
275	A	275	GLU	-1	-0.908	-0.946	34.544	-8.239	-8.239	0.000	0.000	0.000	0.000
276	A	276	TRP	0	0.000	-0.016	34.315	0.021	0.021	0.000	0.000	0.000	0.000
277	A	277	GLY	0	0.006	-0.010	36.194	0.178	0.178	0.000	0.000	0.000	0.000
278	A	278	VAL	0	-0.004	0.014	39.095	0.258	0.258	0.000	0.000	0.000	0.000
279	A	279	PRO	0	-0.036	-0.024	39.831	-0.174	-0.174	0.000	0.000	0.000	0.000
280	A	280	PRO	0	0.000	-0.010	39.220	-0.024	-0.024	0.000	0.000	0.000	0.000
281	A	281	GLU	-1	-0.930	-0.955	40.959	-7.612	-7.612	0.000	0.000	0.000	0.000
282	A	282	SER	0	-0.047	-0.017	43.022	0.201	0.201	0.000	0.000	0.000	0.000
283	A	283	TYR	0	-0.006	-0.002	43.151	-0.173	-0.173	0.000	0.000	0.000	0.000
284	A	284	PRO	0	-0.009	-0.004	42.460	0.099	0.099	0.000	0.000	0.000	0.000
285	A	285	TRP	0	0.010	0.001	45.106	0.063	0.063	0.000	0.000	0.000	0.000
286	A	286	VAL	0	0.015	0.003	48.020	-0.103	-0.103	0.000	0.000	0.000	0.000
287	A	287	ASN	0	-0.038	-0.015	48.424	0.240	0.240	0.000	0.000	0.000	0.000
288	A	288	ALA	-1	-0.842	-0.902	49.909	-6.320	-6.320	0.000	0.000	0.000	0.000

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