FMO DATABASE

FMODB ID: N8KMQ

Calculation Name: 5MLN-A-Xray547

Preferred Name:

Target Type:

Ligand Name: nadp nicotinamide-adenine-dinucleotide phosphate | di(hydroxyethyl)ether

Ligand 3-letter code: NAP | PEG

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 5MLN

Chain ID: A

ChEMBL ID:

UniProt ID: B8K244

Base Structure: X-ray

Registration Date: 2025-10-04

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	237
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-2727838.716931
FMO2-HF: Nuclear repulsion	2642042.630573
FMO2-HF: Total energy	-85796.086358
FMO2-MP2: Total energy	-86051.836676

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:5:SER)

Summations of interaction energy for fragment #1(A:5: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.
-109.599	-103.892	15.809	-11.165	-10.352	-0.121

Interaction energy analysis for fragmet #1(A:5:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.791 / q_NPA : 0.882

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	7	ALA	0	0.039	0.030	3.842	-0.591	0.586	-0.019	-0.505	-0.654	-0.001
25	A	29	TYR	0	-0.040	-0.023	2.933	-17.947	-15.047	0.580	-1.685	-1.795	-0.024
26	A	30	ASN	0	0.024	0.026	3.442	12.552	13.450	0.008	-0.333	-0.574	0.000
27	A	31	VAL	0	-0.002	-0.008	5.387	-4.799	-4.875	-0.001	-0.006	0.083	0.000
48	A	52	GLN	0	-0.049	-0.021	4.709	2.577	2.632	-0.001	-0.001	-0.054	0.000
79	A	83	TYR	0	-0.064	-0.038	4.212	-10.339	-10.150	-0.001	-0.027	-0.160	0.000
80	A	84	ASP	-1	-0.754	-0.857	1.760	-108.376	-109.967	14.831	-7.570	-5.670	-0.106
81	A	85	VAL	0	0.037	0.019	4.689	4.559	4.673	-0.001	-0.011	-0.102	0.000
131	A	135	LYS	1	0.863	0.934	2.635	59.969	62.010	0.413	-1.027	-1.426	0.010
4	A	8	LEU	0	-0.025	-0.006	6.453	3.070	3.070	0.000	0.000	0.000	0.000
5	A	9	VAL	0	0.018	0.008	10.151	0.777	0.777	0.000	0.000	0.000	0.000
6	A	10	THR	0	0.040	0.031	12.923	1.024	1.024	0.000	0.000	0.000	0.000
7	A	11	GLY	0	0.038	0.014	16.539	0.360	0.360	0.000	0.000	0.000	0.000
8	A	12	GLY	0	0.005	0.000	15.769	0.255	0.255	0.000	0.000	0.000	0.000
9	A	13	SER	0	-0.017	-0.017	16.653	-0.203	-0.203	0.000	0.000	0.000	0.000
10	A	14	ARG	1	0.967	0.981	19.958	13.236	13.236	0.000	0.000	0.000	0.000
11	A	15	GLY	0	0.043	0.026	20.187	-0.497	-0.497	0.000	0.000	0.000	0.000
12	A	16	ILE	0	0.085	0.040	17.819	-0.605	-0.605	0.000	0.000	0.000	0.000
13	A	17	GLY	0	0.033	0.040	16.103	-1.151	-1.151	0.000	0.000	0.000	0.000
14	A	18	ALA	0	-0.026	-0.015	15.108	-1.504	-1.504	0.000	0.000	0.000	0.000
15	A	19	ALA	0	0.057	0.028	15.557	-1.071	-1.071	0.000	0.000	0.000	0.000
16	A	20	SER	0	0.000	-0.031	12.941	-0.838	-0.838	0.000	0.000	0.000	0.000
17	A	21	ALA	0	-0.022	-0.005	10.983	-2.363	-2.363	0.000	0.000	0.000	0.000
18	A	22	ILE	0	0.008	-0.002	10.900	-2.098	-2.098	0.000	0.000	0.000	0.000
19	A	23	LYS	1	0.842	0.896	12.193	16.963	16.963	0.000	0.000	0.000	0.000
20	A	24	LEU	0	-0.007	-0.007	6.651	-1.621	-1.621	0.000	0.000	0.000	0.000
21	A	25	ALA	0	-0.023	-0.009	7.143	-4.619	-4.619	0.000	0.000	0.000	0.000
22	A	26	GLN	0	-0.015	-0.008	9.167	-0.158	-0.158	0.000	0.000	0.000	0.000
23	A	27	GLU	-1	-0.867	-0.907	7.181	-28.115	-28.115	0.000	0.000	0.000	0.000
24	A	28	GLY	0	0.026	0.016	6.444	-3.880	-3.880	0.000	0.000	0.000	0.000
28	A	32	THR	0	-0.035	0.000	8.405	3.085	3.085	0.000	0.000	0.000	0.000
29	A	33	LEU	0	-0.023	0.005	10.870	0.225	0.225	0.000	0.000	0.000	0.000
30	A	34	ALA	0	0.057	0.019	14.316	0.870	0.870	0.000	0.000	0.000	0.000
31	A	35	SER	0	-0.021	-0.025	16.693	0.786	0.786	0.000	0.000	0.000	0.000
32	A	36	ARG	1	0.998	1.011	20.509	12.026	12.026	0.000	0.000	0.000	0.000
33	A	37	SER	0	-0.015	0.003	22.585	0.553	0.553	0.000	0.000	0.000	0.000
34	A	38	VAL	0	0.102	0.045	21.494	-0.525	-0.525	0.000	0.000	0.000	0.000
35	A	39	ASP	-1	-0.875	-0.930	21.718	-12.770	-12.770	0.000	0.000	0.000	0.000
36	A	40	LYS	1	0.844	0.900	22.886	11.758	11.758	0.000	0.000	0.000	0.000
37	A	41	LEU	0	-0.028	-0.008	17.450	-0.532	-0.532	0.000	0.000	0.000	0.000
38	A	42	ASN	0	-0.007	-0.017	17.959	-1.802	-1.802	0.000	0.000	0.000	0.000
39	A	43	GLU	-1	-0.856	-0.906	19.490	-12.944	-12.944	0.000	0.000	0.000	0.000
40	A	44	VAL	0	-0.030	-0.014	16.126	-0.051	-0.051	0.000	0.000	0.000	0.000
41	A	45	LYS	1	0.936	0.971	13.865	18.613	18.613	0.000	0.000	0.000	0.000
42	A	46	ALA	0	-0.055	-0.024	15.419	-0.759	-0.759	0.000	0.000	0.000	0.000
43	A	47	LYS	1	0.925	0.965	17.496	14.874	14.874	0.000	0.000	0.000	0.000
44	A	48	LEU	0	-0.033	0.002	11.432	-0.073	-0.073	0.000	0.000	0.000	0.000
45	A	49	PRO	0	-0.022	-0.009	12.637	-0.102	-0.102	0.000	0.000	0.000	0.000
46	A	50	ILE	0	-0.028	-0.002	10.063	-2.363	-2.363	0.000	0.000	0.000	0.000
47	A	51	VAL	0	-0.020	-0.012	9.289	1.874	1.874	0.000	0.000	0.000	0.000
49	A	53	ASP	-1	-0.864	-0.928	9.362	-22.001	-22.001	0.000	0.000	0.000	0.000
50	A	54	GLY	0	-0.061	-0.039	8.513	-2.679	-2.679	0.000	0.000	0.000	0.000
51	A	55	GLN	0	-0.031	-0.001	5.884	0.009	0.009	0.000	0.000	0.000	0.000
52	A	56	LYS	1	0.912	0.949	6.901	29.709	29.709	0.000	0.000	0.000	0.000
53	A	57	HIS	0	0.021	0.005	7.869	-5.198	-5.198	0.000	0.000	0.000	0.000
54	A	58	TYR	0	-0.021	-0.030	7.199	4.153	4.153	0.000	0.000	0.000	0.000
55	A	59	ILE	0	-0.018	-0.013	12.127	-0.206	-0.206	0.000	0.000	0.000	0.000
56	A	60	TRP	0	-0.011	-0.014	14.250	-1.057	-1.057	0.000	0.000	0.000	0.000
57	A	61	GLU	-1	-0.925	-0.959	16.816	-13.156	-13.156	0.000	0.000	0.000	0.000
58	A	62	LEU	0	-0.011	-0.015	18.141	0.070	0.070	0.000	0.000	0.000	0.000
59	A	63	ASP	-1	-0.843	-0.949	21.416	-12.049	-12.049	0.000	0.000	0.000	0.000
60	A	64	LEU	0	-0.019	-0.008	19.944	-0.179	-0.179	0.000	0.000	0.000	0.000
61	A	65	ALA	0	0.033	0.033	24.086	0.158	0.158	0.000	0.000	0.000	0.000
62	A	66	ASP	-1	-0.866	-0.921	25.528	-11.787	-11.787	0.000	0.000	0.000	0.000
63	A	67	VAL	0	0.029	-0.002	24.542	-0.617	-0.617	0.000	0.000	0.000	0.000
64	A	68	GLU	-1	-0.942	-0.959	24.319	-11.629	-11.629	0.000	0.000	0.000	0.000
65	A	69	ALA	0	-0.041	-0.017	22.504	-0.534	-0.534	0.000	0.000	0.000	0.000
66	A	70	ALA	0	-0.019	-0.005	20.066	-0.841	-0.841	0.000	0.000	0.000	0.000
67	A	71	SER	0	-0.050	-0.037	19.406	-0.680	-0.680	0.000	0.000	0.000	0.000
68	A	72	SER	0	-0.053	-0.050	20.302	-0.140	-0.140	0.000	0.000	0.000	0.000
69	A	73	PHE	0	0.000	-0.010	12.056	-0.487	-0.487	0.000	0.000	0.000	0.000
70	A	74	LYS	1	0.967	1.006	17.466	12.165	12.165	0.000	0.000	0.000	0.000
71	A	75	GLY	0	0.035	0.020	19.120	0.182	0.182	0.000	0.000	0.000	0.000
72	A	76	ALA	0	-0.025	0.002	13.658	-0.442	-0.442	0.000	0.000	0.000	0.000
73	A	77	PRO	0	-0.032	-0.020	11.357	0.383	0.383	0.000	0.000	0.000	0.000
74	A	78	LEU	0	-0.037	-0.017	6.709	-1.158	-1.158	0.000	0.000	0.000	0.000
75	A	79	PRO	0	-0.009	0.012	10.293	1.025	1.025	0.000	0.000	0.000	0.000
76	A	80	ALA	0	0.084	0.040	9.744	-2.997	-2.997	0.000	0.000	0.000	0.000
77	A	81	ARG	1	0.874	0.900	9.424	19.379	19.379	0.000	0.000	0.000	0.000
78	A	82	SER	0	-0.066	-0.032	6.018	-1.670	-1.670	0.000	0.000	0.000	0.000
82	A	86	PHE	0	-0.028	-0.015	7.128	-0.665	-0.665	0.000	0.000	0.000	0.000
83	A	87	VAL	0	0.048	0.025	10.338	1.722	1.722	0.000	0.000	0.000	0.000
84	A	88	SER	0	-0.017	-0.008	12.857	0.735	0.735	0.000	0.000	0.000	0.000
85	A	89	ASN	0	0.006	-0.032	16.166	1.247	1.247	0.000	0.000	0.000	0.000
86	A	90	ALA	0	-0.065	-0.019	17.942	0.897	0.897	0.000	0.000	0.000	0.000
87	A	91	GLY	0	0.021	0.001	20.671	0.109	0.109	0.000	0.000	0.000	0.000
88	A	92	VAL	0	-0.072	-0.032	24.354	-0.013	-0.013	0.000	0.000	0.000	0.000
89	A	93	ALA	0	0.037	0.012	27.979	-0.006	-0.006	0.000	0.000	0.000	0.000
90	A	94	ALA	0	0.003	0.002	30.563	0.079	0.079	0.000	0.000	0.000	0.000
91	A	95	PHE	0	-0.007	-0.019	32.749	-0.070	-0.070	0.000	0.000	0.000	0.000
92	A	96	SER	0	0.052	0.022	37.450	0.156	0.156	0.000	0.000	0.000	0.000
93	A	97	PRO	0	-0.007	0.002	40.788	-0.087	-0.087	0.000	0.000	0.000	0.000
94	A	98	THR	0	-0.024	-0.026	40.547	-0.052	-0.052	0.000	0.000	0.000	0.000
95	A	99	ALA	0	-0.039	-0.016	42.599	-0.053	-0.053	0.000	0.000	0.000	0.000
96	A	100	ASP	-1	-0.883	-0.931	44.750	-6.817	-6.817	0.000	0.000	0.000	0.000
97	A	101	HIS	0	-0.116	-0.061	36.418	-0.018	-0.018	0.000	0.000	0.000	0.000
98	A	102	ASP	-1	-0.805	-0.913	39.953	-8.047	-8.047	0.000	0.000	0.000	0.000
99	A	103	ASP	-1	-0.839	-0.921	39.025	-8.001	-8.001	0.000	0.000	0.000	0.000
100	A	104	LYS	1	0.903	0.947	37.554	8.159	8.159	0.000	0.000	0.000	0.000
101	A	105	GLU	-1	-0.879	-0.930	35.186	-9.235	-9.235	0.000	0.000	0.000	0.000
102	A	106	TRP	0	-0.024	-0.015	34.135	-0.624	-0.624	0.000	0.000	0.000	0.000
103	A	107	GLN	0	-0.002	-0.011	33.535	-0.208	-0.208	0.000	0.000	0.000	0.000
104	A	108	ASN	0	-0.025	-0.009	30.753	-0.477	-0.477	0.000	0.000	0.000	0.000
105	A	109	LEU	0	-0.029	-0.006	29.784	-0.498	-0.498	0.000	0.000	0.000	0.000
106	A	110	LEU	0	0.028	0.008	28.587	-0.515	-0.515	0.000	0.000	0.000	0.000
107	A	111	ALA	0	-0.007	0.021	28.021	-0.384	-0.384	0.000	0.000	0.000	0.000
108	A	112	VAL	0	-0.011	-0.008	24.628	-0.600	-0.600	0.000	0.000	0.000	0.000
109	A	113	ASN	0	-0.005	-0.018	23.785	-0.951	-0.951	0.000	0.000	0.000	0.000
110	A	114	LEU	0	-0.025	-0.001	24.169	-0.360	-0.360	0.000	0.000	0.000	0.000
111	A	115	SER	0	-0.020	-0.017	23.971	-0.333	-0.333	0.000	0.000	0.000	0.000
112	A	116	SER	0	0.013	-0.022	22.294	-0.304	-0.304	0.000	0.000	0.000	0.000
113	A	117	PRO	0	-0.002	0.008	19.423	-0.846	-0.846	0.000	0.000	0.000	0.000
114	A	118	ILE	0	0.008	0.030	19.303	-0.874	-0.874	0.000	0.000	0.000	0.000
115	A	119	ALA	0	-0.026	-0.008	20.774	-0.437	-0.437	0.000	0.000	0.000	0.000
116	A	120	LEU	0	0.004	-0.001	16.275	-0.400	-0.400	0.000	0.000	0.000	0.000
117	A	121	THR	0	0.010	-0.004	16.206	-1.365	-1.365	0.000	0.000	0.000	0.000
118	A	122	LYS	1	0.936	0.974	17.034	12.701	12.701	0.000	0.000	0.000	0.000
119	A	123	ALA	0	-0.013	-0.008	17.126	-0.058	-0.058	0.000	0.000	0.000	0.000
120	A	124	LEU	0	-0.017	-0.012	10.384	-0.487	-0.487	0.000	0.000	0.000	0.000
121	A	125	LEU	0	-0.002	-0.014	13.868	-0.671	-0.671	0.000	0.000	0.000	0.000
122	A	126	LYS	1	0.892	0.965	16.123	14.929	14.929	0.000	0.000	0.000	0.000
123	A	127	ASP	-1	-0.790	-0.878	12.738	-21.332	-21.332	0.000	0.000	0.000	0.000
124	A	128	VAL	0	-0.044	-0.016	10.047	-0.943	-0.943	0.000	0.000	0.000	0.000
125	A	129	SER	0	-0.029	0.000	10.362	1.052	1.052	0.000	0.000	0.000	0.000
126	A	130	GLU	-1	-0.921	-0.973	11.737	-18.293	-18.293	0.000	0.000	0.000	0.000
127	A	131	ARG	1	0.736	0.865	5.162	39.116	39.116	0.000	0.000	0.000	0.000
128	A	132	PRO	0	0.016	0.011	9.881	1.702	1.702	0.000	0.000	0.000	0.000
129	A	133	VAL	0	0.028	-0.001	11.470	-1.310	-1.310	0.000	0.000	0.000	0.000
130	A	134	ASP	-1	-0.940	-0.963	9.718	-28.503	-28.503	0.000	0.000	0.000	0.000
132	A	136	PRO	0	0.076	0.048	8.216	-1.190	-1.190	0.000	0.000	0.000	0.000
133	A	137	LEU	0	-0.045	-0.012	7.655	-4.731	-4.731	0.000	0.000	0.000	0.000
134	A	138	GLN	0	-0.010	-0.002	8.199	4.120	4.120	0.000	0.000	0.000	0.000
135	A	139	ILE	0	-0.026	-0.014	10.007	-1.785	-1.785	0.000	0.000	0.000	0.000
136	A	140	ILE	0	0.012	0.003	11.299	1.365	1.365	0.000	0.000	0.000	0.000
137	A	141	TYR	0	-0.008	-0.031	14.588	-0.329	-0.329	0.000	0.000	0.000	0.000
138	A	142	ILE	0	-0.008	0.010	16.615	0.346	0.346	0.000	0.000	0.000	0.000
139	A	143	SER	0	0.010	-0.017	19.695	0.705	0.705	0.000	0.000	0.000	0.000
140	A	144	SER	0	0.008	-0.006	23.133	0.225	0.225	0.000	0.000	0.000	0.000
141	A	145	VAL	0	0.053	0.035	26.108	0.020	0.020	0.000	0.000	0.000	0.000
142	A	146	ALA	0	0.000	0.016	28.913	0.346	0.346	0.000	0.000	0.000	0.000
143	A	147	GLY	0	-0.026	-0.014	28.455	0.222	0.222	0.000	0.000	0.000	0.000
144	A	148	LEU	0	-0.079	-0.040	26.951	0.003	0.003	0.000	0.000	0.000	0.000
145	A	149	HIS	0	-0.024	-0.020	31.075	0.447	0.447	0.000	0.000	0.000	0.000
146	A	150	GLY	0	0.003	0.005	34.323	-0.122	-0.122	0.000	0.000	0.000	0.000
147	A	151	ALA	0	0.034	0.024	35.186	0.192	0.192	0.000	0.000	0.000	0.000
148	A	152	ALA	0	0.005	-0.013	37.160	-0.005	-0.005	0.000	0.000	0.000	0.000
149	A	153	GLN	0	0.006	-0.005	38.822	-0.182	-0.182	0.000	0.000	0.000	0.000
150	A	154	VAL	0	0.057	0.050	33.943	-0.093	-0.093	0.000	0.000	0.000	0.000
151	A	155	ALA	0	0.016	0.026	34.583	-0.304	-0.304	0.000	0.000	0.000	0.000
152	A	156	VAL	0	0.063	0.020	33.250	-0.209	-0.209	0.000	0.000	0.000	0.000
153	A	157	TYR	0	0.015	0.015	26.555	-0.368	-0.368	0.000	0.000	0.000	0.000
154	A	158	SER	0	0.041	0.012	30.077	-0.430	-0.430	0.000	0.000	0.000	0.000
155	A	159	ALA	0	-0.011	-0.002	30.739	-0.277	-0.277	0.000	0.000	0.000	0.000
156	A	160	SER	0	-0.055	-0.041	28.194	-0.386	-0.386	0.000	0.000	0.000	0.000
157	A	161	LYS	1	0.889	0.943	22.920	13.134	13.134	0.000	0.000	0.000	0.000
158	A	162	ALA	0	0.051	0.028	26.305	-0.343	-0.343	0.000	0.000	0.000	0.000
159	A	163	GLY	0	-0.033	-0.012	28.140	-0.082	-0.082	0.000	0.000	0.000	0.000
160	A	164	LEU	0	-0.018	-0.007	21.073	-0.268	-0.268	0.000	0.000	0.000	0.000
161	A	165	ASP	-1	-0.718	-0.826	23.204	-13.654	-13.654	0.000	0.000	0.000	0.000
162	A	166	GLY	0	-0.045	-0.021	24.616	-0.028	-0.028	0.000	0.000	0.000	0.000
163	A	167	PHE	0	-0.021	-0.015	19.980	0.027	0.027	0.000	0.000	0.000	0.000
164	A	168	MET	0	-0.034	0.020	19.443	-0.277	-0.277	0.000	0.000	0.000	0.000
165	A	169	ARG	1	0.971	0.977	21.172	11.505	11.505	0.000	0.000	0.000	0.000
166	A	170	SER	0	-0.077	-0.021	23.729	0.087	0.087	0.000	0.000	0.000	0.000
167	A	171	VAL	0	0.054	0.016	18.611	-0.052	-0.052	0.000	0.000	0.000	0.000
168	A	172	ALA	0	0.015	0.020	18.902	-0.339	-0.339	0.000	0.000	0.000	0.000
169	A	173	ARG	1	0.913	0.957	19.980	11.675	11.675	0.000	0.000	0.000	0.000
170	A	174	GLU	-1	-0.900	-0.944	21.872	-14.293	-14.293	0.000	0.000	0.000	0.000
171	A	175	VAL	0	-0.029	-0.027	16.588	-0.050	-0.050	0.000	0.000	0.000	0.000
172	A	176	GLY	0	0.072	0.056	17.067	-0.852	-0.852	0.000	0.000	0.000	0.000
173	A	177	PRO	0	-0.062	-0.049	17.558	-0.595	-0.595	0.000	0.000	0.000	0.000
174	A	178	LYS	1	0.871	0.952	16.660	15.329	15.329	0.000	0.000	0.000	0.000
175	A	179	GLY	0	0.019	0.018	13.892	-1.150	-1.150	0.000	0.000	0.000	0.000
176	A	180	ILE	0	-0.043	-0.033	12.260	-2.482	-2.482	0.000	0.000	0.000	0.000
177	A	181	HIS	0	-0.007	-0.003	12.626	1.249	1.249	0.000	0.000	0.000	0.000
178	A	182	VAL	0	-0.009	-0.012	13.536	-1.173	-1.173	0.000	0.000	0.000	0.000
179	A	183	ASN	0	0.041	-0.008	15.218	2.199	2.199	0.000	0.000	0.000	0.000
180	A	184	SER	0	-0.023	-0.029	17.484	-0.827	-0.827	0.000	0.000	0.000	0.000
181	A	185	ILE	0	0.008	0.022	15.900	0.087	0.087	0.000	0.000	0.000	0.000
182	A	186	ASN	0	-0.047	-0.043	20.148	-0.317	-0.317	0.000	0.000	0.000	0.000
183	A	187	PRO	0	0.017	0.013	21.902	0.380	0.380	0.000	0.000	0.000	0.000
184	A	188	GLY	0	0.051	0.026	24.593	0.388	0.388	0.000	0.000	0.000	0.000
185	A	189	TYR	0	-0.002	-0.006	27.341	-0.345	-0.345	0.000	0.000	0.000	0.000
186	A	190	THR	0	0.020	0.012	23.419	-0.183	-0.183	0.000	0.000	0.000	0.000
187	A	191	LYS	1	0.853	0.932	26.901	11.180	11.180	0.000	0.000	0.000	0.000
188	A	192	THR	0	-0.018	-0.021	23.996	-0.592	-0.592	0.000	0.000	0.000	0.000
189	A	193	GLU	-1	-0.875	-0.956	26.536	-11.896	-11.896	0.000	0.000	0.000	0.000
190	A	194	MET	0	-0.103	-0.033	25.740	0.243	0.243	0.000	0.000	0.000	0.000
191	A	195	THR	0	-0.027	-0.044	28.875	0.291	0.291	0.000	0.000	0.000	0.000
192	A	196	ALA	0	0.028	0.014	31.169	0.302	0.302	0.000	0.000	0.000	0.000
193	A	197	GLY	0	0.004	0.014	33.168	0.247	0.247	0.000	0.000	0.000	0.000
194	A	198	ILE	0	-0.061	-0.033	32.797	0.235	0.235	0.000	0.000	0.000	0.000
195	A	199	GLU	-1	-0.911	-0.959	34.793	-9.350	-9.350	0.000	0.000	0.000	0.000
196	A	200	ALA	0	-0.025	-0.010	37.314	0.251	0.251	0.000	0.000	0.000	0.000
197	A	201	LEU	0	-0.038	0.000	33.472	-0.137	-0.137	0.000	0.000	0.000	0.000
198	A	202	PRO	0	0.010	0.008	35.904	0.256	0.256	0.000	0.000	0.000	0.000
199	A	203	ASP	-1	-0.873	-0.940	37.971	-7.932	-7.932	0.000	0.000	0.000	0.000
200	A	204	LEU	0	-0.027	0.006	32.774	-0.033	-0.033	0.000	0.000	0.000	0.000
201	A	205	PRO	0	0.001	0.008	34.734	0.158	0.158	0.000	0.000	0.000	0.000
202	A	206	ILE	0	-0.035	-0.003	30.229	0.112	0.112	0.000	0.000	0.000	0.000
203	A	207	LYS	1	0.818	0.884	33.774	8.094	8.094	0.000	0.000	0.000	0.000
204	A	208	GLY	0	0.026	0.017	33.668	-0.128	-0.128	0.000	0.000	0.000	0.000
205	A	209	TRP	0	-0.002	-0.019	29.743	-0.285	-0.285	0.000	0.000	0.000	0.000
206	A	210	ILE	0	-0.004	0.016	24.390	-0.093	-0.093	0.000	0.000	0.000	0.000
207	A	211	GLU	-1	-0.779	-0.880	24.322	-11.537	-11.537	0.000	0.000	0.000	0.000
208	A	212	PRO	0	0.001	-0.006	20.589	-0.436	-0.436	0.000	0.000	0.000	0.000
209	A	213	GLU	-1	-0.882	-0.963	18.618	-15.716	-15.716	0.000	0.000	0.000	0.000
210	A	214	ALA	0	0.034	0.034	18.487	-0.764	-0.764	0.000	0.000	0.000	0.000
211	A	215	ILE	0	0.000	-0.004	18.451	-0.369	-0.369	0.000	0.000	0.000	0.000
212	A	216	ALA	0	0.002	0.009	14.945	-0.877	-0.877	0.000	0.000	0.000	0.000
213	A	217	ASP	-1	-0.807	-0.886	14.332	-18.998	-18.998	0.000	0.000	0.000	0.000
214	A	218	ALA	0	-0.006	0.002	15.531	-0.683	-0.683	0.000	0.000	0.000	0.000
215	A	219	VAL	0	-0.019	-0.014	11.237	-0.730	-0.730	0.000	0.000	0.000	0.000
216	A	220	LEU	0	0.002	-0.003	9.605	-2.151	-2.151	0.000	0.000	0.000	0.000
217	A	221	PHE	0	-0.042	-0.016	11.592	-1.109	-1.109	0.000	0.000	0.000	0.000
218	A	222	LEU	0	0.013	0.002	13.519	-0.297	-0.297	0.000	0.000	0.000	0.000
219	A	223	ALA	0	-0.002	0.009	7.859	-0.764	-0.764	0.000	0.000	0.000	0.000
220	A	224	LYS	1	0.838	0.908	8.513	23.652	23.652	0.000	0.000	0.000	0.000
221	A	225	SER	0	-0.064	-0.024	10.373	1.958	1.958	0.000	0.000	0.000	0.000
222	A	226	LYS	1	0.886	0.925	10.346	25.877	25.877	0.000	0.000	0.000	0.000
223	A	227	ASN	0	-0.016	-0.007	14.635	-0.011	-0.011	0.000	0.000	0.000	0.000
224	A	228	ILE	0	0.019	0.015	16.641	0.995	0.995	0.000	0.000	0.000	0.000
225	A	229	THR	0	0.033	0.019	16.374	-1.410	-1.410	0.000	0.000	0.000	0.000
226	A	230	GLY	0	0.015	0.006	18.485	0.830	0.830	0.000	0.000	0.000	0.000
227	A	231	THR	0	-0.034	-0.023	20.364	0.951	0.951	0.000	0.000	0.000	0.000
228	A	232	ASN	0	-0.041	-0.043	20.983	-0.407	-0.407	0.000	0.000	0.000	0.000
229	A	233	ILE	0	-0.012	-0.009	18.707	0.345	0.345	0.000	0.000	0.000	0.000
230	A	234	VAL	0	0.033	0.015	21.931	-0.304	-0.304	0.000	0.000	0.000	0.000
231	A	235	VAL	0	-0.030	-0.014	21.326	-0.056	-0.056	0.000	0.000	0.000	0.000
232	A	236	ASP	-1	-0.761	-0.911	24.745	-10.777	-10.777	0.000	0.000	0.000	0.000
233	A	237	ASN	0	-0.022	-0.009	28.216	0.055	0.055	0.000	0.000	0.000	0.000
234	A	238	GLY	0	0.034	0.013	30.361	0.354	0.354	0.000	0.000	0.000	0.000
235	A	239	LEU	0	-0.057	-0.029	31.910	0.286	0.286	0.000	0.000	0.000	0.000
236	A	240	ILE	0	-0.085	-0.053	29.885	0.204	0.204	0.000	0.000	0.000	0.000
237	A	241	ALA	-1	-0.935	-0.940	33.543	-8.766	-8.766	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:5:SER)