FMO DATABASE

FMODB ID: QKJKY

Calculation Name: 1KEV-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: 1KEV

Chain ID: A

ChEMBL ID:

UniProt ID: P25984

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	351
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-5287281.31061
FMO2-HF: Nuclear repulsion	5152008.881812
FMO2-HF: Total energy	-135272.428798
FMO2-MP2: Total energy	-135655.550117

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:MET)

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

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.
-230.573	-211.434	22.477	-16.838	-24.777	-0.168

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.770 / q_NPA : 0.910

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	GLY	0	0.042	0.007	2.980	0.034	2.735	0.165	-1.418	-1.447	-0.008
4	A	4	PHE	0	-0.019	0.004	5.213	1.197	1.233	-0.001	-0.005	-0.030	0.000
16	A	16	GLU	-1	-0.896	-0.963	2.429	-97.148	-91.657	0.895	-3.461	-2.926	-0.045
17	A	17	LYS	1	0.775	0.876	2.313	47.867	49.325	1.188	-0.798	-1.848	0.000
18	A	18	GLU	-1	-0.894	-0.949	2.053	-72.717	-69.799	4.492	-3.784	-3.626	-0.056
19	A	19	ARG	1	0.869	0.935	2.729	25.754	28.354	1.869	-1.926	-2.542	-0.007
20	A	20	PRO	0	-0.028	-0.002	2.357	3.547	2.871	2.898	-0.089	-2.133	0.000
21	A	21	VAL	0	0.044	0.009	5.317	0.387	0.519	-0.001	-0.007	-0.124	0.000
56	A	56	ILE	0	-0.017	-0.010	3.705	0.659	0.893	0.009	-0.050	-0.193	0.000
121	A	121	GLY	0	0.063	0.007	3.495	-3.309	-3.154	0.008	-0.051	-0.112	0.000
122	A	122	GLU	-1	-0.882	-0.941	2.099	-73.347	-70.315	5.792	-3.847	-4.978	-0.041
123	A	123	TYR	0	0.007	-0.021	2.925	1.547	1.587	4.625	-1.109	-3.555	-0.001
124	A	124	PHE	0	0.010	0.007	3.019	-4.783	-3.829	0.539	-0.291	-1.202	-0.010
125	A	125	HIS	0	0.039	0.021	5.184	1.135	1.199	-0.001	-0.002	-0.061	0.000
5	A	5	ALA	0	0.010	-0.010	8.189	0.890	0.890	0.000	0.000	0.000	0.000
6	A	6	MET	0	-0.008	0.026	9.995	1.380	1.380	0.000	0.000	0.000	0.000
7	A	7	LEU	0	-0.012	-0.018	12.020	-0.642	-0.642	0.000	0.000	0.000	0.000
8	A	8	GLY	0	0.012	-0.005	14.258	0.319	0.319	0.000	0.000	0.000	0.000
9	A	9	ILE	0	0.026	0.014	17.546	-0.110	-0.110	0.000	0.000	0.000	0.000
10	A	10	ASN	0	-0.045	-0.025	20.427	0.169	0.169	0.000	0.000	0.000	0.000
11	A	11	LYS	1	0.900	0.953	17.380	15.599	15.599	0.000	0.000	0.000	0.000
12	A	12	LEU	0	0.032	0.025	14.383	-0.596	-0.596	0.000	0.000	0.000	0.000
13	A	13	GLY	0	0.027	0.008	12.913	0.892	0.892	0.000	0.000	0.000	0.000
14	A	14	TRP	0	-0.032	0.001	7.235	-2.445	-2.445	0.000	0.000	0.000	0.000
15	A	15	ILE	0	-0.030	-0.009	6.621	1.836	1.836	0.000	0.000	0.000	0.000
22	A	22	ALA	0	-0.011	-0.002	9.081	0.545	0.545	0.000	0.000	0.000	0.000
23	A	23	GLY	0	0.044	0.028	11.700	0.357	0.357	0.000	0.000	0.000	0.000
24	A	24	SER	0	-0.005	-0.027	14.701	-0.087	-0.087	0.000	0.000	0.000	0.000
25	A	25	TYR	0	0.032	0.020	17.362	0.371	0.371	0.000	0.000	0.000	0.000
26	A	26	ASP	-1	-0.799	-0.885	12.413	-16.508	-16.508	0.000	0.000	0.000	0.000
27	A	27	ALA	0	0.035	0.005	12.609	0.271	0.271	0.000	0.000	0.000	0.000
28	A	28	ILE	0	-0.047	-0.005	6.576	-0.757	-0.757	0.000	0.000	0.000	0.000
29	A	29	VAL	0	-0.007	-0.008	8.306	1.204	1.204	0.000	0.000	0.000	0.000
30	A	30	ARG	1	0.854	0.911	7.518	17.939	17.939	0.000	0.000	0.000	0.000
31	A	31	PRO	0	0.006	0.003	7.578	2.194	2.194	0.000	0.000	0.000	0.000
32	A	32	LEU	0	-0.054	-0.024	10.577	-0.151	-0.151	0.000	0.000	0.000	0.000
33	A	33	ALA	0	0.005	0.004	13.816	0.510	0.510	0.000	0.000	0.000	0.000
34	A	34	VAL	0	0.003	0.005	10.960	-0.111	-0.111	0.000	0.000	0.000	0.000
35	A	35	SER	0	-0.013	-0.029	14.451	0.753	0.753	0.000	0.000	0.000	0.000
36	A	36	PRO	0	0.004	0.023	15.623	-0.491	-0.491	0.000	0.000	0.000	0.000
37	A	37	CYS	0	-0.005	0.035	16.769	1.172	1.172	0.000	0.000	0.000	0.000
38	A	38	THR	0	0.007	-0.014	19.093	-0.277	-0.277	0.000	0.000	0.000	0.000
39	A	39	SER	0	0.023	-0.024	18.850	0.199	0.199	0.000	0.000	0.000	0.000
40	A	40	ASP	-1	-0.767	-0.882	14.786	-16.929	-16.929	0.000	0.000	0.000	0.000
41	A	41	ILE	0	-0.022	-0.003	17.497	-0.113	-0.113	0.000	0.000	0.000	0.000
42	A	42	HIS	0	-0.009	-0.004	20.457	0.231	0.231	0.000	0.000	0.000	0.000
43	A	43	THR	0	-0.049	-0.026	17.330	-0.055	-0.055	0.000	0.000	0.000	0.000
44	A	44	VAL	0	0.021	-0.003	16.188	-0.011	-0.011	0.000	0.000	0.000	0.000
45	A	45	PHE	0	-0.024	-0.034	18.976	0.111	0.111	0.000	0.000	0.000	0.000
46	A	46	GLU	-1	-0.915	-0.950	22.612	-10.753	-10.753	0.000	0.000	0.000	0.000
47	A	47	GLY	0	-0.036	0.004	21.826	0.298	0.298	0.000	0.000	0.000	0.000
48	A	48	ALA	0	0.020	0.010	22.869	0.140	0.140	0.000	0.000	0.000	0.000
49	A	49	LEU	0	-0.076	-0.028	18.571	0.320	0.320	0.000	0.000	0.000	0.000
50	A	50	GLY	0	0.035	0.021	20.530	-0.417	-0.417	0.000	0.000	0.000	0.000
51	A	51	ASP	-1	-0.846	-0.920	19.853	-15.270	-15.270	0.000	0.000	0.000	0.000
52	A	52	ARG	1	0.810	0.885	14.738	15.322	15.322	0.000	0.000	0.000	0.000
53	A	53	LYS	1	0.856	0.911	14.656	16.133	16.133	0.000	0.000	0.000	0.000
54	A	54	ASN	0	-0.008	0.007	9.958	-0.335	-0.335	0.000	0.000	0.000	0.000
55	A	55	MET	0	0.016	0.029	9.216	-2.112	-2.112	0.000	0.000	0.000	0.000
57	A	57	LEU	0	-0.018	-0.002	7.915	1.974	1.974	0.000	0.000	0.000	0.000
58	A	58	GLY	0	0.072	0.029	9.832	-1.098	-1.098	0.000	0.000	0.000	0.000
59	A	59	HIS	1	0.807	0.869	11.428	14.283	14.283	0.000	0.000	0.000	0.000
60	A	60	GLU	-1	-0.788	-0.887	13.612	-12.974	-12.974	0.000	0.000	0.000	0.000
61	A	61	ALA	0	0.031	-0.001	12.378	-0.672	-0.672	0.000	0.000	0.000	0.000
62	A	62	VAL	0	0.013	0.009	14.344	0.765	0.765	0.000	0.000	0.000	0.000
63	A	63	GLY	0	0.042	0.012	12.728	-0.956	-0.956	0.000	0.000	0.000	0.000
64	A	64	GLU	-1	-0.869	-0.903	12.329	-16.458	-16.458	0.000	0.000	0.000	0.000
65	A	65	VAL	0	0.027	0.021	11.713	-1.445	-1.445	0.000	0.000	0.000	0.000
66	A	66	VAL	0	-0.040	-0.029	8.363	0.242	0.242	0.000	0.000	0.000	0.000
67	A	67	GLU	-1	-0.870	-0.945	9.742	-23.392	-23.392	0.000	0.000	0.000	0.000
68	A	68	VAL	0	-0.002	-0.007	12.405	-0.136	-0.136	0.000	0.000	0.000	0.000
69	A	69	GLY	0	0.023	0.032	15.030	-0.045	-0.045	0.000	0.000	0.000	0.000
70	A	70	SER	0	-0.015	-0.021	16.893	0.250	0.250	0.000	0.000	0.000	0.000
71	A	71	GLU	-1	-0.909	-0.965	20.221	-10.650	-10.650	0.000	0.000	0.000	0.000
72	A	72	VAL	0	-0.069	-0.009	16.848	0.292	0.292	0.000	0.000	0.000	0.000
73	A	73	LYS	1	0.746	0.863	20.307	11.371	11.371	0.000	0.000	0.000	0.000
74	A	74	ASP	-1	-0.868	-0.907	22.514	-10.437	-10.437	0.000	0.000	0.000	0.000
75	A	75	PHE	0	-0.087	-0.036	18.165	-0.055	-0.055	0.000	0.000	0.000	0.000
76	A	76	LYS	1	0.887	0.925	18.398	12.019	12.019	0.000	0.000	0.000	0.000
77	A	77	PRO	0	-0.004	-0.023	15.158	-0.213	-0.213	0.000	0.000	0.000	0.000
78	A	78	GLY	0	0.013	0.011	15.493	0.677	0.677	0.000	0.000	0.000	0.000
79	A	79	ASP	-1	-0.839	-0.886	17.232	-12.363	-12.363	0.000	0.000	0.000	0.000
80	A	80	ARG	1	0.960	0.970	16.512	12.996	12.996	0.000	0.000	0.000	0.000
81	A	81	VAL	0	-0.009	-0.005	14.905	0.740	0.740	0.000	0.000	0.000	0.000
82	A	82	ILE	0	-0.007	-0.010	16.556	-0.550	-0.550	0.000	0.000	0.000	0.000
83	A	83	VAL	0	-0.006	-0.002	12.393	0.166	0.166	0.000	0.000	0.000	0.000
84	A	84	PRO	0	-0.019	-0.002	15.666	-0.024	-0.024	0.000	0.000	0.000	0.000
85	A	85	CYS	0	0.011	-0.001	15.726	-0.383	-0.383	0.000	0.000	0.000	0.000
86	A	86	THR	0	-0.064	-0.028	16.327	-0.514	-0.514	0.000	0.000	0.000	0.000
87	A	87	THR	0	0.001	-0.007	14.291	0.057	0.057	0.000	0.000	0.000	0.000
88	A	88	PRO	0	0.033	0.031	16.905	-0.497	-0.497	0.000	0.000	0.000	0.000
89	A	89	ASP	-1	-0.808	-0.897	18.068	-13.664	-13.664	0.000	0.000	0.000	0.000
90	A	90	TRP	0	-0.001	-0.023	20.541	0.782	0.782	0.000	0.000	0.000	0.000
91	A	91	ARG	1	0.915	0.963	23.123	11.227	11.227	0.000	0.000	0.000	0.000
92	A	92	SER	0	0.029	0.012	24.068	-0.038	-0.038	0.000	0.000	0.000	0.000
93	A	93	LEU	0	0.032	0.005	26.064	0.229	0.229	0.000	0.000	0.000	0.000
94	A	94	GLU	-1	-0.802	-0.902	26.619	-9.815	-9.815	0.000	0.000	0.000	0.000
95	A	95	VAL	0	-0.028	-0.005	24.785	0.149	0.149	0.000	0.000	0.000	0.000
96	A	96	GLN	0	-0.048	-0.021	27.991	0.397	0.397	0.000	0.000	0.000	0.000
97	A	97	ALA	0	-0.032	-0.005	31.266	0.252	0.252	0.000	0.000	0.000	0.000
98	A	98	GLY	0	0.001	0.006	31.255	0.168	0.168	0.000	0.000	0.000	0.000
99	A	99	PHE	0	-0.064	-0.036	28.755	-0.033	-0.033	0.000	0.000	0.000	0.000
100	A	100	GLN	0	0.048	0.013	23.728	-0.522	-0.522	0.000	0.000	0.000	0.000
101	A	101	GLN	0	-0.018	-0.027	23.000	-0.333	-0.333	0.000	0.000	0.000	0.000
102	A	102	HIS	0	0.024	0.015	22.989	-0.585	-0.585	0.000	0.000	0.000	0.000
103	A	103	SER	0	-0.010	0.014	21.126	0.060	0.060	0.000	0.000	0.000	0.000
104	A	104	ASN	0	-0.042	-0.030	21.087	-0.139	-0.139	0.000	0.000	0.000	0.000
105	A	105	GLY	0	0.046	0.024	23.440	-0.173	-0.173	0.000	0.000	0.000	0.000
106	A	106	MET	0	-0.033	-0.017	23.790	-0.024	-0.024	0.000	0.000	0.000	0.000
107	A	107	LEU	0	-0.005	-0.024	21.816	-0.271	-0.271	0.000	0.000	0.000	0.000
108	A	108	ALA	0	0.011	0.019	19.495	-0.518	-0.518	0.000	0.000	0.000	0.000
109	A	109	GLY	0	0.038	0.022	18.700	-0.457	-0.457	0.000	0.000	0.000	0.000
110	A	110	TRP	0	-0.064	-0.029	15.537	0.011	0.011	0.000	0.000	0.000	0.000
111	A	111	LYS	1	0.836	0.922	13.477	13.987	13.987	0.000	0.000	0.000	0.000
112	A	112	PHE	0	0.042	0.005	8.638	-0.435	-0.435	0.000	0.000	0.000	0.000
113	A	113	SER	0	0.021	0.014	11.075	1.259	1.259	0.000	0.000	0.000	0.000
114	A	114	ASN	0	-0.036	-0.001	12.808	0.793	0.793	0.000	0.000	0.000	0.000
115	A	115	PHE	0	-0.004	-0.013	13.989	0.144	0.144	0.000	0.000	0.000	0.000
116	A	116	LYS	1	0.807	0.923	8.790	19.177	19.177	0.000	0.000	0.000	0.000
117	A	117	ASP	-1	-0.783	-0.882	5.422	-30.881	-30.881	0.000	0.000	0.000	0.000
118	A	118	GLY	0	-0.008	-0.010	7.395	0.698	0.698	0.000	0.000	0.000	0.000
119	A	119	VAL	0	-0.039	-0.019	6.590	-2.282	-2.282	0.000	0.000	0.000	0.000
120	A	120	PHE	0	-0.035	-0.006	7.751	-0.054	-0.054	0.000	0.000	0.000	0.000
126	A	126	VAL	0	-0.019	-0.017	7.772	0.510	0.510	0.000	0.000	0.000	0.000
127	A	127	ASN	0	0.020	0.000	11.474	-0.653	-0.653	0.000	0.000	0.000	0.000
128	A	128	ASP	-1	-0.878	-0.943	14.032	-11.863	-11.863	0.000	0.000	0.000	0.000
129	A	129	ALA	0	0.015	0.003	15.372	0.264	0.264	0.000	0.000	0.000	0.000
130	A	130	ASP	-1	-0.718	-0.868	16.890	-12.014	-12.014	0.000	0.000	0.000	0.000
131	A	131	MET	0	-0.015	0.005	20.188	0.645	0.645	0.000	0.000	0.000	0.000
132	A	132	ASN	0	-0.059	-0.040	16.843	0.713	0.713	0.000	0.000	0.000	0.000
133	A	133	LEU	0	-0.012	0.014	14.063	-0.370	-0.370	0.000	0.000	0.000	0.000
134	A	134	ALA	0	0.036	0.011	18.072	0.639	0.639	0.000	0.000	0.000	0.000
135	A	135	ILE	0	0.012	0.014	19.880	-0.471	-0.471	0.000	0.000	0.000	0.000
136	A	136	LEU	0	0.001	0.001	19.344	0.394	0.394	0.000	0.000	0.000	0.000
137	A	137	PRO	0	-0.011	-0.018	22.167	0.120	0.120	0.000	0.000	0.000	0.000
138	A	138	LYS	1	0.852	0.905	24.741	9.573	9.573	0.000	0.000	0.000	0.000
139	A	139	ASP	-1	-0.843	-0.902	25.350	-10.060	-10.060	0.000	0.000	0.000	0.000
140	A	140	MET	0	-0.030	-0.003	24.667	0.150	0.150	0.000	0.000	0.000	0.000
141	A	141	PRO	0	0.000	0.001	24.133	-0.399	-0.399	0.000	0.000	0.000	0.000
142	A	142	LEU	0	0.046	0.021	17.983	-0.020	-0.020	0.000	0.000	0.000	0.000
143	A	143	GLU	-1	-0.858	-0.944	20.754	-12.209	-12.209	0.000	0.000	0.000	0.000
144	A	144	ASN	0	-0.012	-0.017	22.441	0.004	0.004	0.000	0.000	0.000	0.000
145	A	145	ALA	0	0.026	0.007	21.163	0.114	0.114	0.000	0.000	0.000	0.000
146	A	146	VAL	0	0.017	0.015	17.129	-0.068	-0.068	0.000	0.000	0.000	0.000
147	A	147	MET	0	-0.034	0.008	19.636	0.083	0.083	0.000	0.000	0.000	0.000
148	A	148	ILE	0	0.004	-0.012	22.177	0.345	0.345	0.000	0.000	0.000	0.000
149	A	149	THR	0	-0.095	-0.045	17.282	0.083	0.083	0.000	0.000	0.000	0.000
150	A	150	ASP	-1	-0.751	-0.866	19.299	-12.718	-12.718	0.000	0.000	0.000	0.000
151	A	151	MET	0	-0.038	-0.013	21.212	0.654	0.654	0.000	0.000	0.000	0.000
152	A	152	MET	0	0.012	0.030	24.287	0.347	0.347	0.000	0.000	0.000	0.000
153	A	153	THR	0	0.020	0.022	22.394	0.574	0.574	0.000	0.000	0.000	0.000
154	A	154	THR	0	0.032	-0.019	23.329	0.383	0.383	0.000	0.000	0.000	0.000
155	A	155	GLY	0	0.017	0.002	26.224	0.311	0.311	0.000	0.000	0.000	0.000
156	A	156	PHE	0	-0.019	-0.028	29.154	0.344	0.344	0.000	0.000	0.000	0.000
157	A	157	HIS	0	0.000	-0.003	28.427	0.240	0.240	0.000	0.000	0.000	0.000
158	A	158	GLY	0	0.019	0.017	30.495	0.200	0.200	0.000	0.000	0.000	0.000
159	A	159	ALA	0	0.010	0.006	32.778	0.259	0.259	0.000	0.000	0.000	0.000
160	A	160	GLU	-1	-0.824	-0.869	30.918	-8.719	-8.719	0.000	0.000	0.000	0.000
161	A	161	LEU	0	0.017	0.014	31.338	0.253	0.253	0.000	0.000	0.000	0.000
162	A	162	ALA	0	-0.032	-0.014	35.397	0.201	0.201	0.000	0.000	0.000	0.000
163	A	163	ASP	-1	-0.920	-0.958	38.305	-6.643	-6.643	0.000	0.000	0.000	0.000
164	A	164	ILE	0	-0.024	-0.004	38.839	0.169	0.169	0.000	0.000	0.000	0.000
165	A	165	GLN	0	0.059	0.042	42.115	-0.029	-0.029	0.000	0.000	0.000	0.000
166	A	166	MET	0	0.006	0.006	44.949	-0.009	-0.009	0.000	0.000	0.000	0.000
167	A	167	GLY	0	0.019	0.009	46.687	0.142	0.142	0.000	0.000	0.000	0.000
168	A	168	SER	0	-0.083	-0.048	44.886	0.072	0.072	0.000	0.000	0.000	0.000
169	A	169	SER	0	-0.052	-0.054	46.063	-0.071	-0.071	0.000	0.000	0.000	0.000
170	A	170	VAL	0	0.005	-0.012	40.165	-0.029	-0.029	0.000	0.000	0.000	0.000
171	A	171	VAL	0	-0.010	0.003	40.983	0.029	0.029	0.000	0.000	0.000	0.000
172	A	172	VAL	0	0.007	0.003	35.648	-0.097	-0.097	0.000	0.000	0.000	0.000
173	A	173	ILE	0	0.007	-0.009	36.849	0.036	0.036	0.000	0.000	0.000	0.000
174	A	174	GLY	0	0.054	0.031	33.998	-0.219	-0.219	0.000	0.000	0.000	0.000
175	A	175	ILE	0	-0.035	-0.019	33.645	-0.146	-0.146	0.000	0.000	0.000	0.000
176	A	176	GLY	0	0.046	0.019	29.994	-0.078	-0.078	0.000	0.000	0.000	0.000
177	A	177	ALA	0	0.040	0.012	26.180	0.156	0.156	0.000	0.000	0.000	0.000
178	A	178	VAL	0	0.069	0.033	25.746	0.147	0.147	0.000	0.000	0.000	0.000
179	A	179	GLY	0	0.051	0.024	28.306	0.203	0.203	0.000	0.000	0.000	0.000
180	A	180	LEU	0	-0.095	-0.039	30.740	0.282	0.282	0.000	0.000	0.000	0.000
181	A	181	MET	0	0.042	0.027	27.811	0.202	0.202	0.000	0.000	0.000	0.000
182	A	182	GLY	0	0.017	0.020	31.078	0.136	0.136	0.000	0.000	0.000	0.000
183	A	183	ILE	0	-0.057	-0.024	33.282	0.241	0.241	0.000	0.000	0.000	0.000
184	A	184	ALA	0	0.012	0.012	33.195	0.201	0.201	0.000	0.000	0.000	0.000
185	A	185	GLY	0	0.023	0.011	33.978	0.139	0.139	0.000	0.000	0.000	0.000
186	A	186	ALA	0	0.007	-0.019	34.793	0.177	0.177	0.000	0.000	0.000	0.000
187	A	187	LYS	1	0.945	0.979	38.170	7.405	7.405	0.000	0.000	0.000	0.000
188	A	188	LEU	0	-0.043	-0.018	34.616	0.177	0.177	0.000	0.000	0.000	0.000
189	A	189	ARG	1	0.907	0.962	36.844	7.391	7.391	0.000	0.000	0.000	0.000
190	A	190	GLY	0	0.011	0.016	40.043	0.147	0.147	0.000	0.000	0.000	0.000
191	A	191	ALA	0	-0.013	-0.010	41.944	0.169	0.169	0.000	0.000	0.000	0.000
192	A	192	GLY	0	-0.012	0.003	43.725	0.022	0.022	0.000	0.000	0.000	0.000
193	A	193	ARG	1	0.748	0.845	46.577	6.017	6.017	0.000	0.000	0.000	0.000
194	A	194	ILE	0	0.034	0.014	40.079	-0.071	-0.071	0.000	0.000	0.000	0.000
195	A	195	ILE	0	0.001	-0.003	43.226	0.006	0.006	0.000	0.000	0.000	0.000
196	A	196	GLY	0	0.044	0.026	39.540	-0.125	-0.125	0.000	0.000	0.000	0.000
197	A	197	VAL	0	-0.022	-0.011	38.951	0.129	0.129	0.000	0.000	0.000	0.000
198	A	198	GLY	0	0.002	-0.014	37.372	-0.277	-0.277	0.000	0.000	0.000	0.000
199	A	199	SER	0	-0.033	-0.023	37.365	0.117	0.117	0.000	0.000	0.000	0.000
200	A	200	ARG	1	0.839	0.928	30.358	9.684	9.684	0.000	0.000	0.000	0.000
201	A	201	PRO	0	0.058	0.014	36.218	-0.039	-0.039	0.000	0.000	0.000	0.000
202	A	202	ILE	0	0.065	0.033	32.222	0.137	0.137	0.000	0.000	0.000	0.000
203	A	203	CYS	0	-0.001	0.007	31.932	-0.089	-0.089	0.000	0.000	0.000	0.000
204	A	204	VAL	0	-0.011	-0.003	34.714	0.098	0.098	0.000	0.000	0.000	0.000
205	A	205	GLU	-1	-0.806	-0.886	38.136	-7.046	-7.046	0.000	0.000	0.000	0.000
206	A	206	ALA	0	0.035	0.024	33.775	0.063	0.063	0.000	0.000	0.000	0.000
207	A	207	ALA	0	-0.002	-0.008	35.878	0.021	0.021	0.000	0.000	0.000	0.000
208	A	208	LYS	1	0.833	0.903	37.450	7.048	7.048	0.000	0.000	0.000	0.000
209	A	209	PHE	0	-0.042	-0.006	34.769	0.110	0.110	0.000	0.000	0.000	0.000
210	A	210	TYR	0	-0.038	-0.047	31.465	0.012	0.012	0.000	0.000	0.000	0.000
211	A	211	GLY	0	-0.029	-0.034	37.351	0.067	0.067	0.000	0.000	0.000	0.000
212	A	212	ALA	0	-0.054	-0.020	39.953	0.119	0.119	0.000	0.000	0.000	0.000
213	A	213	THR	0	0.002	-0.015	41.686	0.029	0.029	0.000	0.000	0.000	0.000
214	A	214	ASP	-1	-0.813	-0.853	44.652	-6.103	-6.103	0.000	0.000	0.000	0.000
215	A	215	ILE	0	-0.004	-0.006	40.431	-0.182	-0.182	0.000	0.000	0.000	0.000
216	A	216	LEU	0	-0.018	-0.001	42.825	0.164	0.164	0.000	0.000	0.000	0.000
217	A	217	ASN	0	0.042	-0.005	42.165	-0.218	-0.218	0.000	0.000	0.000	0.000
218	A	218	TYR	0	0.055	0.007	39.340	0.127	0.127	0.000	0.000	0.000	0.000
219	A	219	LYS	1	0.886	0.946	44.093	6.419	6.419	0.000	0.000	0.000	0.000
220	A	220	ASN	0	-0.039	-0.007	46.275	0.100	0.100	0.000	0.000	0.000	0.000
221	A	221	GLY	0	0.068	0.054	48.186	0.148	0.148	0.000	0.000	0.000	0.000
222	A	222	HIS	0	-0.011	-0.028	47.462	-0.196	-0.196	0.000	0.000	0.000	0.000
223	A	223	ILE	0	0.017	0.007	43.084	0.096	0.096	0.000	0.000	0.000	0.000
224	A	224	VAL	0	0.027	0.014	46.302	0.037	0.037	0.000	0.000	0.000	0.000
225	A	225	ASP	-1	-0.816	-0.900	48.382	-5.669	-5.669	0.000	0.000	0.000	0.000
226	A	226	GLN	0	-0.104	-0.056	46.450	0.102	0.102	0.000	0.000	0.000	0.000
227	A	227	VAL	0	0.050	0.019	45.935	0.083	0.083	0.000	0.000	0.000	0.000
228	A	228	MET	0	0.004	0.023	49.198	0.106	0.106	0.000	0.000	0.000	0.000
229	A	229	LYS	1	0.925	0.970	52.649	5.725	5.725	0.000	0.000	0.000	0.000
230	A	230	LEU	0	0.000	0.006	48.426	0.083	0.083	0.000	0.000	0.000	0.000
231	A	231	THR	0	-0.037	-0.026	50.572	0.056	0.056	0.000	0.000	0.000	0.000
232	A	232	ASN	0	-0.065	-0.035	53.632	0.132	0.132	0.000	0.000	0.000	0.000
233	A	233	GLY	0	0.012	0.001	55.482	0.077	0.077	0.000	0.000	0.000	0.000
234	A	234	LYS	1	0.925	0.963	54.412	5.235	5.235	0.000	0.000	0.000	0.000
235	A	235	GLY	0	0.057	0.040	50.219	-0.029	-0.029	0.000	0.000	0.000	0.000
236	A	236	VAL	0	-0.044	-0.035	44.972	0.064	0.064	0.000	0.000	0.000	0.000
237	A	237	ASP	-1	-0.774	-0.835	46.608	-6.019	-6.019	0.000	0.000	0.000	0.000
238	A	238	ARG	1	0.819	0.909	41.558	6.583	6.583	0.000	0.000	0.000	0.000
239	A	239	VAL	0	-0.020	-0.012	39.370	0.039	0.039	0.000	0.000	0.000	0.000
240	A	240	ILE	0	0.028	0.021	34.498	-0.073	-0.073	0.000	0.000	0.000	0.000
241	A	241	MET	0	-0.049	-0.020	34.935	0.132	0.132	0.000	0.000	0.000	0.000
242	A	242	ALA	0	0.031	0.004	31.146	-0.190	-0.190	0.000	0.000	0.000	0.000
243	A	243	GLY	0	-0.033	-0.013	30.388	-0.346	-0.346	0.000	0.000	0.000	0.000
244	A	244	GLY	0	-0.019	-0.010	32.223	0.282	0.282	0.000	0.000	0.000	0.000
245	A	245	GLY	0	0.087	0.054	33.001	-0.259	-0.259	0.000	0.000	0.000	0.000
246	A	246	SER	0	0.045	0.031	34.944	0.125	0.125	0.000	0.000	0.000	0.000
247	A	247	GLU	-1	-0.855	-0.938	36.392	-7.754	-7.754	0.000	0.000	0.000	0.000
248	A	248	THR	0	-0.071	-0.056	36.378	0.212	0.212	0.000	0.000	0.000	0.000
249	A	249	LEU	0	0.043	0.028	38.100	0.126	0.126	0.000	0.000	0.000	0.000
250	A	250	SER	0	0.030	0.015	39.787	0.218	0.218	0.000	0.000	0.000	0.000
251	A	251	GLN	0	0.031	0.022	41.325	0.137	0.137	0.000	0.000	0.000	0.000
252	A	252	ALA	0	0.030	0.011	40.582	0.149	0.149	0.000	0.000	0.000	0.000
253	A	253	VAL	0	0.018	0.001	42.718	0.131	0.131	0.000	0.000	0.000	0.000
254	A	254	SER	0	-0.038	-0.024	45.029	0.198	0.198	0.000	0.000	0.000	0.000
255	A	255	MET	0	-0.057	-0.020	43.473	0.109	0.109	0.000	0.000	0.000	0.000
256	A	256	VAL	0	-0.036	0.008	44.562	0.076	0.076	0.000	0.000	0.000	0.000
257	A	257	LYS	1	0.869	0.920	46.933	5.938	5.938	0.000	0.000	0.000	0.000
258	A	258	PRO	0	0.005	-0.024	48.742	-0.107	-0.107	0.000	0.000	0.000	0.000
259	A	259	GLY	0	-0.009	0.011	49.018	0.048	0.048	0.000	0.000	0.000	0.000
260	A	260	GLY	0	-0.032	0.003	46.525	-0.047	-0.047	0.000	0.000	0.000	0.000
261	A	261	ILE	0	-0.041	-0.028	40.108	-0.046	-0.046	0.000	0.000	0.000	0.000
262	A	262	ILE	0	-0.007	-0.007	38.243	-0.037	-0.037	0.000	0.000	0.000	0.000
263	A	263	SER	0	-0.051	-0.033	35.082	-0.102	-0.102	0.000	0.000	0.000	0.000
264	A	264	ASN	0	-0.013	-0.022	30.959	0.083	0.083	0.000	0.000	0.000	0.000
265	A	265	ILE	0	0.020	0.001	28.718	-0.099	-0.099	0.000	0.000	0.000	0.000
266	A	266	ASN	0	-0.064	-0.016	28.210	-0.610	-0.610	0.000	0.000	0.000	0.000
267	A	267	TYR	0	0.035	0.021	22.030	-0.012	-0.012	0.000	0.000	0.000	0.000
268	A	268	HIS	0	-0.025	-0.039	27.106	-0.185	-0.185	0.000	0.000	0.000	0.000
269	A	269	GLY	0	0.027	0.021	26.414	-0.120	-0.120	0.000	0.000	0.000	0.000
270	A	270	SER	0	-0.010	-0.005	27.135	-0.122	-0.122	0.000	0.000	0.000	0.000
271	A	271	GLY	0	-0.008	-0.002	29.894	0.215	0.215	0.000	0.000	0.000	0.000
272	A	272	ASP	-1	-0.951	-0.963	32.843	-8.183	-8.183	0.000	0.000	0.000	0.000
273	A	273	ALA	0	0.038	0.015	35.280	-0.033	-0.033	0.000	0.000	0.000	0.000
274	A	274	LEU	0	-0.021	-0.022	33.857	-0.011	-0.011	0.000	0.000	0.000	0.000
275	A	275	LEU	0	-0.012	0.002	38.022	0.131	0.131	0.000	0.000	0.000	0.000
276	A	276	ILE	0	0.033	0.008	41.250	-0.018	-0.018	0.000	0.000	0.000	0.000
277	A	277	PRO	0	-0.040	0.001	44.026	0.084	0.084	0.000	0.000	0.000	0.000
278	A	278	ARG	1	1.005	0.984	47.519	5.682	5.682	0.000	0.000	0.000	0.000
279	A	279	VAL	0	0.001	0.000	50.093	0.059	0.059	0.000	0.000	0.000	0.000
280	A	280	GLU	-1	-0.823	-0.915	49.334	-5.818	-5.818	0.000	0.000	0.000	0.000
281	A	281	TRP	0	-0.013	-0.002	44.760	0.013	0.013	0.000	0.000	0.000	0.000
282	A	282	GLY	0	0.017	0.009	49.121	0.013	0.013	0.000	0.000	0.000	0.000
283	A	283	CYS	0	-0.100	-0.061	51.698	0.083	0.083	0.000	0.000	0.000	0.000
284	A	284	GLY	0	0.053	0.029	48.743	-0.004	-0.004	0.000	0.000	0.000	0.000
285	A	285	MET	0	-0.032	-0.012	49.680	-0.040	-0.040	0.000	0.000	0.000	0.000
286	A	286	ALA	0	-0.030	-0.012	50.449	0.064	0.064	0.000	0.000	0.000	0.000
287	A	287	HIS	0	0.045	0.008	48.665	-0.104	-0.104	0.000	0.000	0.000	0.000
288	A	288	LYS	1	0.791	0.914	45.915	6.021	6.021	0.000	0.000	0.000	0.000
289	A	289	THR	0	0.037	0.029	41.166	-0.083	-0.083	0.000	0.000	0.000	0.000
290	A	290	ILE	0	-0.011	-0.011	37.745	-0.056	-0.056	0.000	0.000	0.000	0.000
291	A	291	LYS	1	0.903	0.953	35.608	7.383	7.383	0.000	0.000	0.000	0.000
292	A	292	GLY	0	0.039	0.008	32.571	0.009	0.009	0.000	0.000	0.000	0.000
293	A	293	GLY	0	-0.026	-0.002	29.117	0.074	0.074	0.000	0.000	0.000	0.000
294	A	294	LEU	0	0.024	0.027	21.356	0.002	0.002	0.000	0.000	0.000	0.000
295	A	295	CYS	0	0.000	0.015	22.528	0.219	0.219	0.000	0.000	0.000	0.000
296	A	296	PRO	0	0.013	0.004	23.358	-0.377	-0.377	0.000	0.000	0.000	0.000
297	A	297	GLY	0	-0.005	-0.011	21.011	-0.197	-0.197	0.000	0.000	0.000	0.000
298	A	298	GLY	0	0.050	0.036	19.957	0.429	0.429	0.000	0.000	0.000	0.000
299	A	299	ARG	1	0.766	0.871	20.963	11.113	11.113	0.000	0.000	0.000	0.000
300	A	300	LEU	0	0.049	0.022	22.354	0.146	0.146	0.000	0.000	0.000	0.000
301	A	301	ARG	1	0.756	0.838	23.964	9.933	9.933	0.000	0.000	0.000	0.000
302	A	302	ALA	0	0.037	0.012	21.250	0.140	0.140	0.000	0.000	0.000	0.000
303	A	303	GLU	-1	-0.896	-0.948	23.288	-10.398	-10.398	0.000	0.000	0.000	0.000
304	A	304	MET	0	0.007	0.003	25.811	0.232	0.232	0.000	0.000	0.000	0.000
305	A	305	LEU	0	-0.028	-0.014	25.060	0.254	0.254	0.000	0.000	0.000	0.000
306	A	306	ARG	1	0.858	0.914	24.525	10.415	10.415	0.000	0.000	0.000	0.000
307	A	307	ASP	-1	-0.823	-0.896	26.687	-9.276	-9.276	0.000	0.000	0.000	0.000
308	A	308	MET	0	-0.055	-0.025	30.199	0.278	0.278	0.000	0.000	0.000	0.000
309	A	309	VAL	0	-0.012	-0.003	27.398	0.212	0.212	0.000	0.000	0.000	0.000
310	A	310	VAL	0	0.002	0.008	29.121	0.161	0.161	0.000	0.000	0.000	0.000
311	A	311	TYR	0	-0.057	-0.029	31.692	0.286	0.286	0.000	0.000	0.000	0.000
312	A	312	ASN	0	-0.065	-0.037	33.922	0.198	0.198	0.000	0.000	0.000	0.000
313	A	313	ARG	1	0.907	0.960	34.006	7.796	7.796	0.000	0.000	0.000	0.000
314	A	314	VAL	0	0.017	-0.002	30.507	0.129	0.129	0.000	0.000	0.000	0.000
315	A	315	ASP	-1	-0.764	-0.821	31.868	-9.148	-9.148	0.000	0.000	0.000	0.000
316	A	316	LEU	0	0.036	0.004	25.730	0.059	0.059	0.000	0.000	0.000	0.000
317	A	317	SER	0	-0.013	-0.032	27.968	-0.152	-0.152	0.000	0.000	0.000	0.000
318	A	318	LYS	1	0.821	0.900	29.071	8.576	8.576	0.000	0.000	0.000	0.000
319	A	319	LEU	0	-0.014	-0.007	26.355	0.082	0.082	0.000	0.000	0.000	0.000
320	A	320	VAL	0	-0.024	-0.015	23.628	-0.236	-0.236	0.000	0.000	0.000	0.000
321	A	321	THR	0	-0.027	-0.021	26.082	0.244	0.244	0.000	0.000	0.000	0.000
322	A	322	HIS	0	0.019	0.032	23.860	0.005	0.005	0.000	0.000	0.000	0.000
323	A	323	VAL	0	0.014	0.000	21.735	-0.383	-0.383	0.000	0.000	0.000	0.000
324	A	324	TYR	0	-0.065	-0.043	18.519	0.195	0.195	0.000	0.000	0.000	0.000
325	A	325	HIS	0	0.046	0.019	17.808	-0.538	-0.538	0.000	0.000	0.000	0.000
326	A	326	GLY	0	0.043	0.037	14.568	0.092	0.092	0.000	0.000	0.000	0.000
327	A	327	PHE	0	0.021	-0.005	5.977	0.318	0.318	0.000	0.000	0.000	0.000
328	A	328	ASP	-1	-0.877	-0.952	11.613	-25.466	-25.466	0.000	0.000	0.000	0.000
329	A	329	HIS	1	0.834	0.911	12.704	16.990	16.990	0.000	0.000	0.000	0.000
330	A	330	ILE	0	-0.018	0.006	10.101	1.101	1.101	0.000	0.000	0.000	0.000
331	A	331	GLU	-1	-0.933	-0.954	13.989	-19.101	-19.101	0.000	0.000	0.000	0.000
332	A	332	GLU	-1	-0.850	-0.928	15.568	-13.220	-13.220	0.000	0.000	0.000	0.000
333	A	333	ALA	0	0.015	0.001	16.808	0.820	0.820	0.000	0.000	0.000	0.000
334	A	334	LEU	0	-0.014	-0.016	14.747	0.740	0.740	0.000	0.000	0.000	0.000
335	A	335	LEU	0	0.008	0.012	17.931	0.688	0.688	0.000	0.000	0.000	0.000
336	A	336	LEU	0	0.055	0.035	20.917	0.765	0.765	0.000	0.000	0.000	0.000
337	A	337	MET	0	-0.036	-0.017	19.976	0.789	0.789	0.000	0.000	0.000	0.000
338	A	338	LYS	1	0.830	0.931	22.315	12.776	12.776	0.000	0.000	0.000	0.000
339	A	339	ASP	-1	-0.891	-0.950	24.033	-11.488	-11.488	0.000	0.000	0.000	0.000
340	A	340	LYS	1	0.851	0.941	26.177	11.155	11.155	0.000	0.000	0.000	0.000
341	A	341	PRO	0	0.103	0.057	27.017	0.519	0.519	0.000	0.000	0.000	0.000
342	A	342	LYS	1	0.917	0.941	29.956	8.795	8.795	0.000	0.000	0.000	0.000
343	A	343	ASP	-1	-0.835	-0.931	30.449	-9.699	-9.699	0.000	0.000	0.000	0.000
344	A	344	LEU	0	-0.029	0.002	24.291	-0.085	-0.085	0.000	0.000	0.000	0.000
345	A	345	ILE	0	-0.091	-0.041	27.437	0.320	0.320	0.000	0.000	0.000	0.000
346	A	346	LYS	1	0.802	0.875	19.831	13.051	13.051	0.000	0.000	0.000	0.000
347	A	347	ALA	0	0.049	0.033	20.611	0.256	0.256	0.000	0.000	0.000	0.000
348	A	348	VAL	0	-0.014	0.003	18.322	-0.326	-0.326	0.000	0.000	0.000	0.000
349	A	349	VAL	0	-0.021	-0.006	14.332	0.375	0.375	0.000	0.000	0.000	0.000
350	A	350	ILE	0	-0.007	-0.007	15.757	-0.368	-0.368	0.000	0.000	0.000	0.000
351	A	351	LEU	-1	-0.923	-0.957	9.993	-19.123	-19.123	0.000	0.000	0.000	0.000

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