FMO DATABASE

FMODB ID: 7K6ZK

Calculation Name: 1XSE-A-Xray547

Preferred Name:

Target Type:

Ligand Name: nadph dihydro-nicotinamide-adenine-dinucleotide phosphate

Ligand 3-letter code: NDP

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 1XSE

Chain ID: A

ChEMBL ID:

UniProt ID: Q6QLL4

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	274
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-3620923.189159
FMO2-HF: Nuclear repulsion	3514318.548066
FMO2-HF: Total energy	-106604.641093
FMO2-MP2: Total energy	-106910.055158

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:24:ASN)

Summations of interaction energy for fragment #1(A:24:ASN)

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.
18.822	22.093	2.484	-2.304	-3.45	-0.003

Interaction energy analysis for fragmet #1(A:24:ASN)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.787 / q_NPA : 0.873

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	26	LYS	1	0.918	0.962	3.847	43.708	45.123	-0.019	-0.626	-0.770	-0.001
4	A	27	PHE	0	0.065	0.021	3.943	-7.677	-7.387	0.001	-0.080	-0.211	0.000
8	A	31	MET	0	-0.098	-0.027	2.302	-2.253	-1.191	2.503	-1.538	-2.028	-0.002
228	A	251	LEU	0	-0.083	-0.056	4.090	-9.333	-8.946	0.000	-0.051	-0.335	0.000
229	A	252	ARG	1	0.779	0.880	4.373	33.457	33.574	-0.001	-0.009	-0.106	0.000
5	A	28	ARG	1	0.946	0.968	4.909	43.664	43.664	0.000	0.000	0.000	0.000
6	A	29	PRO	0	0.044	0.023	7.134	-1.052	-1.052	0.000	0.000	0.000	0.000
7	A	30	GLU	-1	-0.813	-0.921	8.147	-27.000	-27.000	0.000	0.000	0.000	0.000
9	A	32	LEU	0	0.007	-0.012	6.365	-0.347	-0.347	0.000	0.000	0.000	0.000
10	A	33	GLN	0	0.024	0.036	9.455	1.013	1.013	0.000	0.000	0.000	0.000
11	A	34	GLY	0	-0.040	-0.027	10.410	-0.884	-0.884	0.000	0.000	0.000	0.000
12	A	35	LYS	1	0.837	0.925	5.660	31.898	31.898	0.000	0.000	0.000	0.000
13	A	36	LYS	1	0.899	0.950	11.455	17.735	17.735	0.000	0.000	0.000	0.000
14	A	37	VAL	0	-0.020	-0.014	12.820	-0.668	-0.668	0.000	0.000	0.000	0.000
15	A	38	ILE	0	0.041	0.037	15.454	0.931	0.931	0.000	0.000	0.000	0.000
16	A	39	VAL	0	-0.022	-0.015	17.723	-0.615	-0.615	0.000	0.000	0.000	0.000
17	A	40	THR	0	0.044	0.004	20.047	0.570	0.570	0.000	0.000	0.000	0.000
18	A	41	GLY	0	0.000	-0.006	23.124	-0.144	-0.144	0.000	0.000	0.000	0.000
19	A	42	ALA	0	-0.004	0.002	22.971	0.025	0.025	0.000	0.000	0.000	0.000
20	A	43	SER	0	0.015	0.006	24.856	-0.023	-0.023	0.000	0.000	0.000	0.000
21	A	44	LYS	1	0.894	0.925	27.795	9.802	9.802	0.000	0.000	0.000	0.000
22	A	45	GLY	0	0.001	0.007	26.875	-0.156	-0.156	0.000	0.000	0.000	0.000
23	A	46	ILE	0	0.084	0.030	20.862	-0.013	-0.013	0.000	0.000	0.000	0.000
24	A	47	GLY	0	0.095	0.044	21.417	-0.503	-0.503	0.000	0.000	0.000	0.000
25	A	48	ARG	1	0.827	0.942	21.849	10.726	10.726	0.000	0.000	0.000	0.000
26	A	49	GLU	-1	-0.875	-0.950	21.966	-12.477	-12.477	0.000	0.000	0.000	0.000
27	A	50	ILE	0	-0.016	0.003	16.633	-0.532	-0.532	0.000	0.000	0.000	0.000
28	A	51	ALA	0	0.014	0.009	17.939	-0.652	-0.652	0.000	0.000	0.000	0.000
29	A	52	TYR	0	-0.004	-0.023	19.628	0.060	0.060	0.000	0.000	0.000	0.000
30	A	53	HIS	0	-0.020	-0.023	16.123	-0.295	-0.295	0.000	0.000	0.000	0.000
31	A	54	LEU	0	-0.003	-0.011	13.344	-0.778	-0.778	0.000	0.000	0.000	0.000
32	A	55	ALA	0	-0.024	-0.008	15.932	-0.298	-0.298	0.000	0.000	0.000	0.000
33	A	56	LYS	1	0.928	0.975	17.858	14.654	14.654	0.000	0.000	0.000	0.000
34	A	57	MET	0	-0.077	-0.015	12.436	-1.177	-1.177	0.000	0.000	0.000	0.000
35	A	58	GLY	0	0.041	0.032	13.551	-0.930	-0.930	0.000	0.000	0.000	0.000
36	A	59	ALA	0	-0.032	-0.009	13.473	-0.333	-0.333	0.000	0.000	0.000	0.000
37	A	60	HIS	0	-0.012	0.021	14.696	1.477	1.477	0.000	0.000	0.000	0.000
38	A	61	VAL	0	0.015	-0.005	16.375	-0.577	-0.577	0.000	0.000	0.000	0.000
39	A	62	VAL	0	0.021	0.011	18.862	0.794	0.794	0.000	0.000	0.000	0.000
40	A	63	VAL	0	-0.015	-0.008	21.203	-0.304	-0.304	0.000	0.000	0.000	0.000
41	A	64	THR	0	0.021	0.007	23.589	0.548	0.548	0.000	0.000	0.000	0.000
42	A	65	ALA	0	-0.015	-0.032	26.168	-0.221	-0.221	0.000	0.000	0.000	0.000
43	A	66	ARG	1	0.998	1.010	29.094	9.005	9.005	0.000	0.000	0.000	0.000
44	A	67	SER	0	-0.044	-0.016	32.460	0.232	0.232	0.000	0.000	0.000	0.000
45	A	68	LYS	1	1.041	0.999	32.527	8.326	8.326	0.000	0.000	0.000	0.000
46	A	69	GLU	-1	-0.803	-0.899	32.875	-8.309	-8.309	0.000	0.000	0.000	0.000
47	A	70	ALA	0	-0.038	-0.017	32.094	-0.103	-0.103	0.000	0.000	0.000	0.000
48	A	71	LEU	0	0.005	0.004	27.298	-0.260	-0.260	0.000	0.000	0.000	0.000
49	A	72	GLN	0	0.021	0.028	28.530	-0.259	-0.259	0.000	0.000	0.000	0.000
50	A	73	LYS	1	0.841	0.910	30.348	8.496	8.496	0.000	0.000	0.000	0.000
51	A	74	VAL	0	-0.016	0.002	25.016	-0.126	-0.126	0.000	0.000	0.000	0.000
52	A	75	VAL	0	0.047	0.020	25.052	-0.345	-0.345	0.000	0.000	0.000	0.000
53	A	76	ALA	0	0.016	0.012	26.033	-0.228	-0.228	0.000	0.000	0.000	0.000
54	A	77	ARG	1	0.882	0.933	26.309	10.721	10.721	0.000	0.000	0.000	0.000
55	A	78	CYS	0	-0.027	-0.028	22.057	-0.468	-0.468	0.000	0.000	0.000	0.000
56	A	79	LEU	0	0.005	0.006	22.650	-0.429	-0.429	0.000	0.000	0.000	0.000
57	A	80	GLU	-1	-0.909	-0.940	24.673	-10.321	-10.321	0.000	0.000	0.000	0.000
58	A	81	LEU	0	-0.112	-0.057	21.648	-0.019	-0.019	0.000	0.000	0.000	0.000
59	A	82	GLY	0	0.005	0.018	20.975	-0.586	-0.586	0.000	0.000	0.000	0.000
60	A	83	ALA	0	-0.022	-0.009	18.655	-0.614	-0.614	0.000	0.000	0.000	0.000
61	A	84	ALA	0	-0.049	-0.006	17.210	0.633	0.633	0.000	0.000	0.000	0.000
62	A	85	SER	0	-0.028	-0.042	19.092	0.670	0.670	0.000	0.000	0.000	0.000
63	A	86	ALA	0	0.013	0.003	20.221	-0.567	-0.567	0.000	0.000	0.000	0.000
64	A	87	HIS	0	0.048	0.038	22.681	0.853	0.853	0.000	0.000	0.000	0.000
65	A	88	TYR	0	-0.044	-0.031	24.406	-0.153	-0.153	0.000	0.000	0.000	0.000
66	A	89	ILE	0	0.075	0.052	25.785	0.269	0.269	0.000	0.000	0.000	0.000
67	A	90	ALA	0	-0.071	-0.033	28.513	-0.179	-0.179	0.000	0.000	0.000	0.000
68	A	91	GLY	0	0.069	0.028	31.259	0.237	0.237	0.000	0.000	0.000	0.000
69	A	92	SER	0	-0.056	-0.044	31.438	-0.233	-0.233	0.000	0.000	0.000	0.000
70	A	93	MET	0	0.020	0.029	25.467	0.119	0.119	0.000	0.000	0.000	0.000
71	A	94	GLU	-1	-0.895	-0.967	30.257	-8.409	-8.409	0.000	0.000	0.000	0.000
72	A	95	ASP	-1	-0.871	-0.933	33.162	-8.499	-8.499	0.000	0.000	0.000	0.000
73	A	96	MET	0	-0.012	-0.010	30.654	-0.410	-0.410	0.000	0.000	0.000	0.000
74	A	97	THR	0	0.026	0.029	30.540	-0.222	-0.222	0.000	0.000	0.000	0.000
75	A	98	PHE	0	0.025	0.017	28.948	-0.264	-0.264	0.000	0.000	0.000	0.000
76	A	99	ALA	0	-0.032	-0.033	27.177	-0.304	-0.304	0.000	0.000	0.000	0.000
77	A	100	GLU	-1	-0.944	-0.969	26.311	-10.444	-10.444	0.000	0.000	0.000	0.000
78	A	101	GLU	-1	-0.923	-0.965	26.824	-9.199	-9.199	0.000	0.000	0.000	0.000
79	A	102	PHE	0	0.019	-0.001	22.865	-0.396	-0.396	0.000	0.000	0.000	0.000
80	A	103	VAL	0	-0.013	-0.012	21.066	-0.380	-0.380	0.000	0.000	0.000	0.000
81	A	104	ALA	0	0.047	0.033	22.778	-0.425	-0.425	0.000	0.000	0.000	0.000
82	A	105	GLU	-1	-0.937	-0.970	24.994	-9.955	-9.955	0.000	0.000	0.000	0.000
83	A	106	ALA	0	-0.029	-0.029	21.493	-0.154	-0.154	0.000	0.000	0.000	0.000
84	A	107	GLY	0	0.028	0.010	20.177	-0.418	-0.418	0.000	0.000	0.000	0.000
85	A	108	ASN	0	-0.046	-0.037	21.212	-0.273	-0.273	0.000	0.000	0.000	0.000
86	A	109	LEU	0	-0.069	-0.027	23.269	0.080	0.080	0.000	0.000	0.000	0.000
87	A	110	MET	0	-0.070	-0.008	17.871	-0.348	-0.348	0.000	0.000	0.000	0.000
88	A	111	GLY	0	0.018	0.027	18.827	-0.402	-0.402	0.000	0.000	0.000	0.000
89	A	112	GLY	0	-0.002	-0.003	17.270	-0.651	-0.651	0.000	0.000	0.000	0.000
90	A	113	LEU	0	-0.002	-0.025	15.326	0.146	0.146	0.000	0.000	0.000	0.000
91	A	114	ASP	-1	-0.821	-0.892	9.932	-21.208	-21.208	0.000	0.000	0.000	0.000
92	A	115	MET	0	-0.063	-0.034	9.149	-1.248	-1.248	0.000	0.000	0.000	0.000
93	A	116	LEU	0	0.050	0.035	12.656	1.204	1.204	0.000	0.000	0.000	0.000
94	A	117	ILE	0	-0.021	-0.018	14.180	-0.400	-0.400	0.000	0.000	0.000	0.000
95	A	118	LEU	0	0.008	0.015	17.044	0.921	0.921	0.000	0.000	0.000	0.000
96	A	119	ASN	0	-0.012	-0.032	20.149	-0.346	-0.346	0.000	0.000	0.000	0.000
97	A	120	HIS	0	-0.072	0.001	21.974	0.127	0.127	0.000	0.000	0.000	0.000
98	A	121	VAL	0	-0.009	-0.014	25.618	-0.083	-0.083	0.000	0.000	0.000	0.000
99	A	122	LEU	0	-0.039	-0.006	28.272	0.239	0.239	0.000	0.000	0.000	0.000
100	A	123	TYR	0	0.002	-0.015	27.970	-0.061	-0.061	0.000	0.000	0.000	0.000
101	A	124	ASN	0	0.006	-0.005	33.536	0.390	0.390	0.000	0.000	0.000	0.000
102	A	125	ARG	1	0.943	0.959	36.947	7.152	7.152	0.000	0.000	0.000	0.000
103	A	126	LEU	0	0.013	0.013	35.786	-0.056	-0.056	0.000	0.000	0.000	0.000
104	A	127	THR	0	-0.012	-0.010	39.676	0.238	0.238	0.000	0.000	0.000	0.000
105	A	128	PHE	0	0.019	0.004	41.434	-0.200	-0.200	0.000	0.000	0.000	0.000
106	A	129	PHE	0	-0.045	-0.010	41.632	0.036	0.036	0.000	0.000	0.000	0.000
107	A	130	HIS	0	0.010	-0.006	43.709	0.020	0.020	0.000	0.000	0.000	0.000
108	A	131	GLY	0	0.047	0.031	45.441	0.144	0.144	0.000	0.000	0.000	0.000
109	A	132	GLU	-1	-0.851	-0.918	42.680	-7.029	-7.029	0.000	0.000	0.000	0.000
110	A	133	ILE	0	0.010	-0.023	41.910	-0.239	-0.239	0.000	0.000	0.000	0.000
111	A	134	ASP	-1	-0.902	-0.943	40.860	-7.674	-7.674	0.000	0.000	0.000	0.000
112	A	135	ASN	0	0.022	0.011	38.931	-0.183	-0.183	0.000	0.000	0.000	0.000
113	A	136	VAL	0	-0.037	-0.001	37.051	-0.294	-0.294	0.000	0.000	0.000	0.000
114	A	137	ARG	1	0.994	1.002	35.989	7.540	7.540	0.000	0.000	0.000	0.000
115	A	138	LYS	1	0.951	0.984	35.521	7.870	7.870	0.000	0.000	0.000	0.000
116	A	139	SER	0	-0.037	-0.042	33.027	-0.274	-0.274	0.000	0.000	0.000	0.000
117	A	140	MET	0	-0.020	0.006	30.594	-0.407	-0.407	0.000	0.000	0.000	0.000
118	A	141	GLU	-1	-0.874	-0.938	30.886	-9.075	-9.075	0.000	0.000	0.000	0.000
119	A	142	VAL	0	-0.035	-0.014	29.657	-0.315	-0.315	0.000	0.000	0.000	0.000
120	A	143	ASN	0	-0.031	-0.030	27.478	-0.413	-0.413	0.000	0.000	0.000	0.000
121	A	144	PHE	0	0.011	0.003	26.030	-0.390	-0.390	0.000	0.000	0.000	0.000
122	A	145	HIS	0	0.048	0.025	26.585	-0.536	-0.536	0.000	0.000	0.000	0.000
123	A	146	SER	0	0.065	0.022	27.515	-0.333	-0.333	0.000	0.000	0.000	0.000
124	A	147	PHE	0	-0.061	-0.025	21.879	-0.358	-0.358	0.000	0.000	0.000	0.000
125	A	148	VAL	0	0.024	0.030	22.634	-0.590	-0.590	0.000	0.000	0.000	0.000
126	A	149	VAL	0	0.029	0.014	23.927	-0.295	-0.295	0.000	0.000	0.000	0.000
127	A	150	LEU	0	-0.022	-0.019	22.052	-0.207	-0.207	0.000	0.000	0.000	0.000
128	A	151	SER	0	-0.013	-0.036	19.668	-0.703	-0.703	0.000	0.000	0.000	0.000
129	A	152	VAL	0	-0.014	-0.006	20.112	-0.486	-0.486	0.000	0.000	0.000	0.000
130	A	153	ALA	0	0.037	0.019	22.413	-0.137	-0.137	0.000	0.000	0.000	0.000
131	A	154	ALA	0	-0.015	-0.009	17.860	-0.124	-0.124	0.000	0.000	0.000	0.000
132	A	155	MET	0	-0.005	0.020	17.348	-1.022	-1.022	0.000	0.000	0.000	0.000
133	A	156	PRO	0	0.049	0.017	17.634	-0.713	-0.713	0.000	0.000	0.000	0.000
134	A	157	MET	0	-0.047	-0.009	17.041	-0.368	-0.368	0.000	0.000	0.000	0.000
135	A	158	LEU	0	0.002	-0.002	13.170	-0.844	-0.844	0.000	0.000	0.000	0.000
136	A	159	MET	0	0.018	0.002	13.084	-1.177	-1.177	0.000	0.000	0.000	0.000
137	A	160	GLN	0	-0.095	-0.038	14.519	-0.050	-0.050	0.000	0.000	0.000	0.000
138	A	161	SER	0	-0.035	-0.028	11.213	-0.433	-0.433	0.000	0.000	0.000	0.000
139	A	162	GLN	0	-0.020	-0.005	9.330	-3.544	-3.544	0.000	0.000	0.000	0.000
140	A	163	GLY	0	0.063	0.059	8.607	-2.961	-2.961	0.000	0.000	0.000	0.000
141	A	164	SER	0	-0.058	-0.060	8.303	-1.327	-1.327	0.000	0.000	0.000	0.000
142	A	165	ILE	0	0.023	0.012	10.665	1.146	1.146	0.000	0.000	0.000	0.000
143	A	166	ALA	0	-0.019	0.003	13.444	-0.825	-0.825	0.000	0.000	0.000	0.000
144	A	167	VAL	0	0.025	0.009	14.829	1.093	1.093	0.000	0.000	0.000	0.000
145	A	168	VAL	0	-0.007	0.004	18.268	-0.122	-0.122	0.000	0.000	0.000	0.000
146	A	169	SER	0	0.043	0.026	20.510	1.053	1.053	0.000	0.000	0.000	0.000
147	A	170	SER	0	-0.015	-0.006	22.940	0.011	0.011	0.000	0.000	0.000	0.000
148	A	171	VAL	0	0.030	0.008	24.812	-0.045	-0.045	0.000	0.000	0.000	0.000
149	A	172	ALA	0	0.015	-0.004	26.146	0.208	0.208	0.000	0.000	0.000	0.000
150	A	173	GLY	0	0.005	0.004	26.253	0.378	0.378	0.000	0.000	0.000	0.000
151	A	174	LYS	1	0.780	0.885	21.078	13.727	13.727	0.000	0.000	0.000	0.000
152	A	175	ILE	0	-0.009	-0.004	26.652	0.216	0.216	0.000	0.000	0.000	0.000
153	A	176	THR	0	0.002	0.004	30.103	-0.070	-0.070	0.000	0.000	0.000	0.000
154	A	177	TYR	0	-0.004	-0.009	29.242	0.043	0.043	0.000	0.000	0.000	0.000
155	A	178	PRO	0	0.001	-0.003	35.055	0.099	0.099	0.000	0.000	0.000	0.000
156	A	179	LEU	0	-0.005	0.003	37.502	-0.137	-0.137	0.000	0.000	0.000	0.000
157	A	180	ILE	0	0.014	0.001	32.341	-0.114	-0.114	0.000	0.000	0.000	0.000
158	A	181	ALA	0	0.044	0.034	34.862	-0.225	-0.225	0.000	0.000	0.000	0.000
159	A	182	PRO	0	-0.020	-0.018	35.380	-0.173	-0.173	0.000	0.000	0.000	0.000
160	A	183	TYR	0	-0.004	0.006	28.030	-0.252	-0.252	0.000	0.000	0.000	0.000
161	A	184	SER	0	-0.023	-0.014	30.881	-0.232	-0.232	0.000	0.000	0.000	0.000
162	A	185	ALA	0	0.047	0.021	30.556	-0.299	-0.299	0.000	0.000	0.000	0.000
163	A	186	SER	0	0.008	-0.011	30.052	-0.248	-0.248	0.000	0.000	0.000	0.000
164	A	187	LYS	1	0.859	0.922	24.481	11.611	11.611	0.000	0.000	0.000	0.000
165	A	188	PHE	0	0.000	0.000	25.901	-0.467	-0.467	0.000	0.000	0.000	0.000
166	A	189	ALA	0	-0.021	-0.003	26.986	-0.257	-0.257	0.000	0.000	0.000	0.000
167	A	190	LEU	0	-0.013	0.000	22.764	-0.263	-0.263	0.000	0.000	0.000	0.000
168	A	191	ASP	-1	-0.796	-0.845	22.313	-13.879	-13.879	0.000	0.000	0.000	0.000
169	A	192	GLY	0	0.028	0.013	23.129	-0.270	-0.270	0.000	0.000	0.000	0.000
170	A	193	PHE	0	0.020	0.021	22.136	0.021	0.021	0.000	0.000	0.000	0.000
171	A	194	PHE	0	0.013	-0.009	18.841	-0.245	-0.245	0.000	0.000	0.000	0.000
172	A	195	SER	0	-0.051	-0.039	19.040	-1.090	-1.090	0.000	0.000	0.000	0.000
173	A	196	THR	0	-0.012	0.000	20.382	-0.321	-0.321	0.000	0.000	0.000	0.000
174	A	197	LEU	0	0.041	0.022	19.034	-0.302	-0.302	0.000	0.000	0.000	0.000
175	A	198	ARG	1	0.819	0.898	13.626	18.137	18.137	0.000	0.000	0.000	0.000
176	A	199	SER	0	-0.018	-0.010	16.937	-0.705	-0.705	0.000	0.000	0.000	0.000
177	A	200	GLU	-1	-0.893	-0.950	19.429	-12.797	-12.797	0.000	0.000	0.000	0.000
178	A	201	PHE	0	0.000	-0.034	14.916	-0.206	-0.206	0.000	0.000	0.000	0.000
179	A	202	LEU	0	-0.045	-0.018	13.079	-0.874	-0.874	0.000	0.000	0.000	0.000
180	A	203	VAL	0	-0.032	-0.014	16.144	-0.236	-0.236	0.000	0.000	0.000	0.000
181	A	204	ASN	0	-0.055	-0.025	18.858	0.163	0.163	0.000	0.000	0.000	0.000
182	A	205	LYS	1	0.898	0.972	14.827	19.075	19.075	0.000	0.000	0.000	0.000
183	A	206	VAL	0	0.017	-0.002	15.318	-0.508	-0.508	0.000	0.000	0.000	0.000
184	A	207	ASN	0	-0.059	-0.027	10.523	-0.643	-0.643	0.000	0.000	0.000	0.000
185	A	208	VAL	0	0.026	0.035	10.062	-1.898	-1.898	0.000	0.000	0.000	0.000
186	A	209	SER	0	-0.001	0.020	8.571	-0.351	-0.351	0.000	0.000	0.000	0.000
187	A	210	ILE	0	0.025	0.010	10.558	0.494	0.494	0.000	0.000	0.000	0.000
188	A	211	THR	0	-0.003	-0.011	11.256	-0.166	-0.166	0.000	0.000	0.000	0.000
189	A	212	LEU	0	-0.005	-0.002	13.602	0.926	0.926	0.000	0.000	0.000	0.000
190	A	213	CYS	0	-0.040	-0.011	15.808	-0.612	-0.612	0.000	0.000	0.000	0.000
191	A	214	ILE	0	-0.016	-0.006	17.780	1.049	1.049	0.000	0.000	0.000	0.000
192	A	215	LEU	0	0.018	0.004	19.457	-0.208	-0.208	0.000	0.000	0.000	0.000
193	A	216	GLY	0	0.037	0.007	22.621	0.554	0.554	0.000	0.000	0.000	0.000
194	A	217	LEU	0	-0.024	0.001	25.675	0.003	0.003	0.000	0.000	0.000	0.000
195	A	218	ILE	0	0.028	0.016	23.478	-0.257	-0.257	0.000	0.000	0.000	0.000
196	A	219	ASP	-1	-0.771	-0.870	27.151	-11.037	-11.037	0.000	0.000	0.000	0.000
197	A	220	THR	0	-0.050	-0.035	27.313	0.047	0.047	0.000	0.000	0.000	0.000
198	A	221	GLU	-1	-0.871	-0.950	29.821	-9.140	-9.140	0.000	0.000	0.000	0.000
199	A	222	THR	0	-0.073	-0.046	31.728	0.349	0.349	0.000	0.000	0.000	0.000
200	A	223	ALA	0	0.062	0.037	30.626	0.227	0.227	0.000	0.000	0.000	0.000
201	A	224	ILE	0	0.054	0.052	32.118	0.209	0.209	0.000	0.000	0.000	0.000
202	A	225	LYS	1	0.902	0.946	34.902	8.336	8.336	0.000	0.000	0.000	0.000
203	A	226	ALA	0	-0.039	-0.017	35.298	0.228	0.228	0.000	0.000	0.000	0.000
204	A	227	THR	0	0.006	-0.024	33.873	0.169	0.169	0.000	0.000	0.000	0.000
205	A	228	SER	0	-0.028	0.003	37.077	0.174	0.174	0.000	0.000	0.000	0.000
206	A	229	GLY	0	0.028	0.015	39.531	0.051	0.051	0.000	0.000	0.000	0.000
207	A	230	ILE	0	-0.063	-0.027	39.525	0.143	0.143	0.000	0.000	0.000	0.000
208	A	231	TYR	0	-0.017	-0.021	32.014	0.022	0.022	0.000	0.000	0.000	0.000
209	A	232	LEU	0	0.037	0.016	36.965	-0.108	-0.108	0.000	0.000	0.000	0.000
210	A	233	GLY	0	-0.005	0.016	33.538	-0.011	-0.011	0.000	0.000	0.000	0.000
211	A	234	PRO	0	0.003	-0.006	30.098	0.034	0.034	0.000	0.000	0.000	0.000
212	A	235	ALA	0	-0.011	-0.009	29.123	-0.208	-0.208	0.000	0.000	0.000	0.000
213	A	236	SER	0	-0.015	-0.010	23.816	-0.094	-0.094	0.000	0.000	0.000	0.000
214	A	237	PRO	0	0.036	0.016	22.818	0.227	0.227	0.000	0.000	0.000	0.000
215	A	238	LYS	1	0.887	0.916	22.721	10.198	10.198	0.000	0.000	0.000	0.000
216	A	239	GLU	-1	-0.872	-0.941	19.792	-15.488	-15.488	0.000	0.000	0.000	0.000
217	A	240	GLU	-1	-0.798	-0.865	18.143	-15.922	-15.922	0.000	0.000	0.000	0.000
218	A	241	CYS	0	-0.047	-0.013	17.700	-1.043	-1.043	0.000	0.000	0.000	0.000
219	A	242	ALA	0	0.004	-0.008	17.958	-0.729	-0.729	0.000	0.000	0.000	0.000
220	A	243	LEU	0	0.020	0.016	13.380	-1.099	-1.099	0.000	0.000	0.000	0.000
221	A	244	GLU	-1	-0.823	-0.915	13.410	-23.032	-23.032	0.000	0.000	0.000	0.000
222	A	245	ILE	0	-0.006	-0.003	13.054	-1.477	-1.477	0.000	0.000	0.000	0.000
223	A	246	ILE	0	0.015	0.017	11.994	-1.241	-1.241	0.000	0.000	0.000	0.000
224	A	247	LYS	1	0.806	0.897	9.163	20.525	20.525	0.000	0.000	0.000	0.000
225	A	248	GLY	0	0.025	0.011	8.084	-3.709	-3.709	0.000	0.000	0.000	0.000
226	A	249	THR	0	-0.020	-0.028	8.762	-1.244	-1.244	0.000	0.000	0.000	0.000
227	A	250	ALA	0	-0.029	-0.005	5.989	-1.493	-1.493	0.000	0.000	0.000	0.000
230	A	253	GLN	0	-0.039	-0.010	7.202	0.816	0.816	0.000	0.000	0.000	0.000
231	A	254	ASP	-1	-0.777	-0.870	9.877	-19.905	-19.905	0.000	0.000	0.000	0.000
232	A	255	GLU	-1	-0.799	-0.876	13.385	-14.399	-14.399	0.000	0.000	0.000	0.000
233	A	256	MET	0	-0.029	0.001	13.459	-1.307	-1.307	0.000	0.000	0.000	0.000
234	A	257	TYR	0	-0.023	-0.038	15.081	1.484	1.484	0.000	0.000	0.000	0.000
235	A	258	TYR	0	-0.026	-0.053	18.295	-0.076	-0.076	0.000	0.000	0.000	0.000
236	A	259	VAL	0	0.022	-0.014	19.992	0.640	0.640	0.000	0.000	0.000	0.000
237	A	260	GLY	0	0.042	0.036	23.443	0.526	0.526	0.000	0.000	0.000	0.000
238	A	261	SER	0	-0.008	-0.010	24.112	0.255	0.255	0.000	0.000	0.000	0.000
239	A	262	ARG	1	0.982	0.987	19.963	13.794	13.794	0.000	0.000	0.000	0.000
240	A	263	TRP	0	0.034	0.008	22.687	-0.438	-0.438	0.000	0.000	0.000	0.000
241	A	264	VAL	0	0.020	0.013	25.159	0.020	0.020	0.000	0.000	0.000	0.000
242	A	265	PRO	0	0.035	0.011	20.193	0.182	0.182	0.000	0.000	0.000	0.000
243	A	266	TYR	0	-0.028	-0.007	20.294	-0.109	-0.109	0.000	0.000	0.000	0.000
244	A	267	LEU	0	-0.031	-0.015	23.625	0.237	0.237	0.000	0.000	0.000	0.000
245	A	268	LEU	0	-0.043	-0.009	23.063	0.298	0.298	0.000	0.000	0.000	0.000
246	A	269	GLY	0	0.012	0.021	21.440	0.007	0.007	0.000	0.000	0.000	0.000
247	A	270	ASN	0	0.023	-0.002	22.276	-0.660	-0.660	0.000	0.000	0.000	0.000
248	A	271	PRO	0	0.070	0.035	23.408	0.009	0.009	0.000	0.000	0.000	0.000
249	A	272	GLY	0	0.016	0.008	24.423	-0.050	-0.050	0.000	0.000	0.000	0.000
250	A	273	ARG	1	0.782	0.867	22.636	13.257	13.257	0.000	0.000	0.000	0.000
251	A	274	LYS	1	0.899	0.956	18.649	15.415	15.415	0.000	0.000	0.000	0.000
252	A	275	ILE	0	-0.023	-0.010	23.062	-0.129	-0.129	0.000	0.000	0.000	0.000
253	A	276	MET	0	0.023	0.011	25.572	0.183	0.183	0.000	0.000	0.000	0.000
254	A	277	GLU	-1	-0.814	-0.888	22.549	-13.377	-13.377	0.000	0.000	0.000	0.000
255	A	278	PHE	0	-0.028	-0.016	22.016	0.053	0.053	0.000	0.000	0.000	0.000
256	A	279	LEU	0	-0.026	-0.021	24.295	0.163	0.163	0.000	0.000	0.000	0.000
257	A	280	SER	0	0.009	-0.013	27.773	0.365	0.365	0.000	0.000	0.000	0.000
258	A	281	ALA	0	-0.004	0.004	24.615	0.209	0.209	0.000	0.000	0.000	0.000
259	A	282	ALA	0	-0.045	-0.022	26.650	-0.001	-0.001	0.000	0.000	0.000	0.000
260	A	283	GLU	-1	-0.933	-0.958	29.142	-9.050	-9.050	0.000	0.000	0.000	0.000
261	A	284	TYR	0	-0.060	-0.017	28.375	0.264	0.264	0.000	0.000	0.000	0.000
262	A	285	ASN	0	-0.015	-0.005	30.850	-0.233	-0.233	0.000	0.000	0.000	0.000
263	A	286	TRP	0	0.048	-0.005	24.916	-0.055	-0.055	0.000	0.000	0.000	0.000
264	A	287	ASP	-1	-0.885	-0.923	28.925	-10.286	-10.286	0.000	0.000	0.000	0.000
265	A	288	ASN	0	-0.027	-0.011	30.931	0.053	0.053	0.000	0.000	0.000	0.000
266	A	289	VAL	0	-0.029	-0.005	27.198	0.085	0.085	0.000	0.000	0.000	0.000
267	A	290	LEU	0	0.036	0.008	24.134	-0.040	-0.040	0.000	0.000	0.000	0.000
268	A	291	SER	0	-0.085	-0.062	27.847	0.060	0.060	0.000	0.000	0.000	0.000
269	A	292	ASN	0	-0.013	-0.021	31.041	0.326	0.326	0.000	0.000	0.000	0.000
270	A	293	GLU	-1	-0.834	-0.899	24.729	-11.554	-11.554	0.000	0.000	0.000	0.000
271	A	294	LYS	1	0.876	0.947	27.927	10.111	10.111	0.000	0.000	0.000	0.000
272	A	295	LEU	0	-0.089	-0.046	29.135	0.178	0.178	0.000	0.000	0.000	0.000
273	A	296	TYR	0	-0.112	-0.061	31.466	0.435	0.435	0.000	0.000	0.000	0.000
274	A	297	GLY	-1	-0.894	-0.920	28.684	-10.541	-10.541	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:24:ASN)