FMO DATABASE

FMODB ID: Y1RG2

Calculation Name: 4IMR-A-Xray547

Preferred Name:

Target Type:

Ligand Name: nadp nicotinamide-adenine-dinucleotide phosphate

Ligand 3-letter code: NAP

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 4IMR

Chain ID: A

ChEMBL ID:

UniProt ID: A9CL57

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	258
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-3056541.361014
FMO2-HF: Nuclear repulsion	2961783.086015
FMO2-HF: Total energy	-94758.274999
FMO2-MP2: Total energy	-95035.150836

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:-4:LEU)

Summations of interaction energy for fragment #1(A:-4:LEU)

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.
-24.036	-21.723	4.584	-2.555	-4.341	-0.04

Interaction energy analysis for fragmet #1(A:-4:LEU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.850 / q_NPA : 0.920

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	-2	PHE	0	0.047	0.005	3.678	-7.914	-6.199	-0.011	-0.912	-0.791	0.000
4	A	-1	GLN	0	0.036	0.026	2.230	-8.084	-7.538	4.596	-1.641	-3.501	-0.040
7	A	2	ARG	1	0.815	0.901	4.586	43.061	43.113	-0.001	-0.002	-0.049	0.000
5	A	0	SER	0	0.009	0.020	5.554	3.933	3.933	0.000	0.000	0.000	0.000
6	A	1	MET	0	0.042	0.025	9.039	2.198	2.198	0.000	0.000	0.000	0.000
8	A	3	LEU	0	0.069	0.031	9.657	0.836	0.836	0.000	0.000	0.000	0.000
9	A	4	GLU	-1	-0.822	-0.909	9.432	-27.802	-27.802	0.000	0.000	0.000	0.000
10	A	5	THR	0	-0.079	-0.051	7.896	-0.430	-0.430	0.000	0.000	0.000	0.000
11	A	6	ILE	0	-0.012	0.009	10.640	1.351	1.351	0.000	0.000	0.000	0.000
12	A	7	PHE	0	0.009	-0.022	14.007	1.300	1.300	0.000	0.000	0.000	0.000
13	A	8	GLY	0	-0.027	0.006	13.832	0.958	0.958	0.000	0.000	0.000	0.000
14	A	9	LEU	0	-0.036	-0.025	14.835	0.132	0.132	0.000	0.000	0.000	0.000
15	A	10	ARG	1	0.911	0.962	13.599	19.396	19.396	0.000	0.000	0.000	0.000
16	A	11	GLY	0	-0.011	-0.001	15.678	-0.617	-0.617	0.000	0.000	0.000	0.000
17	A	12	ARG	1	0.849	0.950	17.456	16.525	16.525	0.000	0.000	0.000	0.000
18	A	13	THR	0	0.015	0.005	20.339	0.072	0.072	0.000	0.000	0.000	0.000
19	A	14	ALA	0	-0.033	-0.017	24.093	0.077	0.077	0.000	0.000	0.000	0.000
20	A	15	LEU	0	0.011	0.023	26.474	0.215	0.215	0.000	0.000	0.000	0.000
21	A	16	VAL	0	-0.014	-0.005	28.964	-0.018	-0.018	0.000	0.000	0.000	0.000
22	A	17	THR	0	0.076	0.055	31.629	0.165	0.165	0.000	0.000	0.000	0.000
23	A	18	GLY	0	0.015	0.005	35.444	-0.006	-0.006	0.000	0.000	0.000	0.000
24	A	19	SER	0	-0.028	-0.035	32.602	0.032	0.032	0.000	0.000	0.000	0.000
25	A	20	SER	0	0.016	0.005	34.310	-0.088	-0.088	0.000	0.000	0.000	0.000
26	A	21	ARG	1	0.842	0.897	36.436	7.677	7.677	0.000	0.000	0.000	0.000
27	A	22	GLY	0	0.024	0.013	36.234	-0.044	-0.044	0.000	0.000	0.000	0.000
28	A	23	ILE	0	0.029	0.008	32.561	-0.235	-0.235	0.000	0.000	0.000	0.000
29	A	24	GLY	0	0.051	0.030	31.880	-0.331	-0.331	0.000	0.000	0.000	0.000
30	A	25	ALA	0	-0.029	-0.003	31.401	-0.277	-0.277	0.000	0.000	0.000	0.000
31	A	26	ALA	0	0.046	0.025	29.703	-0.338	-0.338	0.000	0.000	0.000	0.000
32	A	27	ILE	0	-0.003	-0.010	27.063	-0.479	-0.479	0.000	0.000	0.000	0.000
33	A	28	ALA	0	0.009	0.008	26.358	-0.500	-0.500	0.000	0.000	0.000	0.000
34	A	29	GLU	-1	-0.778	-0.868	26.012	-10.920	-10.920	0.000	0.000	0.000	0.000
35	A	30	GLY	0	0.011	0.007	23.437	-0.530	-0.530	0.000	0.000	0.000	0.000
36	A	31	LEU	0	-0.018	-0.014	21.787	-0.774	-0.774	0.000	0.000	0.000	0.000
37	A	32	ALA	0	0.041	0.019	21.223	-0.671	-0.671	0.000	0.000	0.000	0.000
38	A	33	GLY	0	-0.030	-0.002	20.682	-0.565	-0.565	0.000	0.000	0.000	0.000
39	A	34	ALA	0	-0.033	-0.018	17.323	-0.970	-0.970	0.000	0.000	0.000	0.000
40	A	35	GLY	0	-0.043	-0.038	16.567	-1.386	-1.386	0.000	0.000	0.000	0.000
41	A	36	ALA	0	0.015	0.015	18.298	-0.183	-0.183	0.000	0.000	0.000	0.000
42	A	37	HIS	0	-0.009	0.014	21.136	-0.050	-0.050	0.000	0.000	0.000	0.000
43	A	38	VAL	0	-0.026	-0.026	24.021	0.191	0.191	0.000	0.000	0.000	0.000
44	A	39	ILE	0	0.006	0.008	27.038	0.339	0.339	0.000	0.000	0.000	0.000
45	A	40	LEU	0	0.011	-0.008	30.501	0.000	0.000	0.000	0.000	0.000	0.000
46	A	41	HIS	0	0.049	0.010	32.865	-0.010	-0.010	0.000	0.000	0.000	0.000
47	A	42	GLY	0	0.007	-0.002	36.358	-0.046	-0.046	0.000	0.000	0.000	0.000
48	A	43	VAL	0	0.017	0.014	39.703	0.020	0.020	0.000	0.000	0.000	0.000
49	A	44	LYS	1	0.963	0.981	43.409	6.994	6.994	0.000	0.000	0.000	0.000
50	A	45	PRO	0	0.053	0.020	41.739	-0.169	-0.169	0.000	0.000	0.000	0.000
51	A	46	GLY	0	-0.033	-0.014	40.507	0.186	0.186	0.000	0.000	0.000	0.000
52	A	47	SER	0	-0.093	-0.050	40.509	-0.104	-0.104	0.000	0.000	0.000	0.000
53	A	48	THR	0	-0.003	-0.044	35.021	-0.131	-0.131	0.000	0.000	0.000	0.000
54	A	49	ALA	0	0.030	0.026	35.137	-0.285	-0.285	0.000	0.000	0.000	0.000
55	A	50	ALA	0	0.009	-0.007	35.106	-0.212	-0.212	0.000	0.000	0.000	0.000
56	A	51	VAL	0	-0.039	-0.007	30.987	-0.150	-0.150	0.000	0.000	0.000	0.000
57	A	52	GLN	0	0.042	0.014	30.888	-0.249	-0.249	0.000	0.000	0.000	0.000
58	A	53	GLN	0	-0.002	0.000	30.240	-0.203	-0.203	0.000	0.000	0.000	0.000
59	A	54	ARG	1	0.812	0.873	29.729	9.672	9.672	0.000	0.000	0.000	0.000
60	A	55	ILE	0	0.021	0.023	25.315	-0.386	-0.386	0.000	0.000	0.000	0.000
61	A	56	ILE	0	-0.010	-0.002	25.641	-0.452	-0.452	0.000	0.000	0.000	0.000
62	A	57	ALA	0	-0.056	-0.031	26.347	-0.319	-0.319	0.000	0.000	0.000	0.000
63	A	58	SER	0	-0.045	-0.020	23.765	-0.143	-0.143	0.000	0.000	0.000	0.000
64	A	59	GLY	0	-0.034	-0.008	21.797	-0.689	-0.689	0.000	0.000	0.000	0.000
65	A	60	GLY	0	-0.014	-0.001	21.197	-0.828	-0.828	0.000	0.000	0.000	0.000
66	A	61	THR	0	-0.038	-0.045	22.949	0.298	0.298	0.000	0.000	0.000	0.000
67	A	62	ALA	0	0.037	0.008	25.249	-0.107	-0.107	0.000	0.000	0.000	0.000
68	A	63	GLN	0	-0.004	0.003	28.386	-0.119	-0.119	0.000	0.000	0.000	0.000
69	A	64	GLU	-1	-0.779	-0.847	31.900	-8.321	-8.321	0.000	0.000	0.000	0.000
70	A	65	LEU	0	-0.004	0.006	34.419	0.092	0.092	0.000	0.000	0.000	0.000
71	A	66	ALA	0	-0.022	-0.010	36.746	-0.004	-0.004	0.000	0.000	0.000	0.000
72	A	67	GLY	0	0.069	0.032	40.224	0.026	0.026	0.000	0.000	0.000	0.000
73	A	68	ASP	-1	-0.855	-0.900	42.499	-7.012	-7.012	0.000	0.000	0.000	0.000
74	A	69	LEU	0	-0.003	-0.009	39.348	-0.049	-0.049	0.000	0.000	0.000	0.000
75	A	70	SER	0	-0.073	-0.064	44.041	0.052	0.052	0.000	0.000	0.000	0.000
76	A	71	GLU	-1	-0.937	-0.962	46.956	-6.537	-6.537	0.000	0.000	0.000	0.000
77	A	72	ALA	0	-0.003	-0.013	46.542	-0.142	-0.142	0.000	0.000	0.000	0.000
78	A	73	GLY	0	0.063	0.042	44.697	0.053	0.053	0.000	0.000	0.000	0.000
79	A	74	ALA	0	0.004	0.004	43.253	-0.171	-0.171	0.000	0.000	0.000	0.000
80	A	75	GLY	0	-0.015	-0.026	39.869	-0.195	-0.195	0.000	0.000	0.000	0.000
81	A	76	THR	0	0.014	0.009	38.593	-0.193	-0.193	0.000	0.000	0.000	0.000
82	A	77	ASP	-1	-0.810	-0.895	38.714	-7.871	-7.871	0.000	0.000	0.000	0.000
83	A	78	LEU	0	-0.025	-0.010	36.194	-0.198	-0.198	0.000	0.000	0.000	0.000
84	A	79	ILE	0	-0.013	-0.007	33.202	-0.317	-0.317	0.000	0.000	0.000	0.000
85	A	80	GLU	-1	-0.986	-0.992	34.151	-8.215	-8.215	0.000	0.000	0.000	0.000
86	A	81	ARG	1	0.788	0.867	35.321	7.823	7.823	0.000	0.000	0.000	0.000
87	A	82	ALA	0	-0.017	-0.004	31.622	-0.163	-0.163	0.000	0.000	0.000	0.000
88	A	83	GLU	-1	-0.767	-0.863	29.629	-10.838	-10.838	0.000	0.000	0.000	0.000
89	A	84	ALA	0	-0.055	-0.017	30.737	-0.179	-0.179	0.000	0.000	0.000	0.000
90	A	85	ILE	0	-0.087	-0.022	28.981	0.022	0.022	0.000	0.000	0.000	0.000
91	A	86	ALA	0	0.001	-0.017	25.522	-0.316	-0.316	0.000	0.000	0.000	0.000
92	A	87	PRO	0	-0.027	-0.011	24.714	0.213	0.213	0.000	0.000	0.000	0.000
93	A	88	VAL	0	0.016	0.009	25.294	-0.447	-0.447	0.000	0.000	0.000	0.000
94	A	89	ASP	-1	-0.819	-0.886	22.043	-13.840	-13.840	0.000	0.000	0.000	0.000
95	A	90	ILE	0	-0.019	-0.014	21.807	0.017	0.017	0.000	0.000	0.000	0.000
96	A	91	LEU	0	0.007	0.007	26.191	0.244	0.244	0.000	0.000	0.000	0.000
97	A	92	VAL	0	0.004	-0.006	28.348	0.003	0.003	0.000	0.000	0.000	0.000
98	A	93	ILE	0	0.021	0.013	30.998	0.214	0.214	0.000	0.000	0.000	0.000
99	A	94	ASN	0	-0.033	-0.037	33.673	0.072	0.072	0.000	0.000	0.000	0.000
100	A	95	ALA	0	-0.051	-0.016	35.594	0.225	0.225	0.000	0.000	0.000	0.000
101	A	96	SER	0	0.007	-0.006	38.863	0.060	0.060	0.000	0.000	0.000	0.000
102	A	97	ALA	0	0.002	0.025	41.993	0.043	0.043	0.000	0.000	0.000	0.000
103	A	98	GLN	0	-0.032	-0.033	45.009	-0.223	-0.223	0.000	0.000	0.000	0.000
104	A	99	ILE	0	-0.013	0.003	47.317	0.020	0.020	0.000	0.000	0.000	0.000
105	A	100	ASN	0	-0.008	-0.002	49.758	-0.093	-0.093	0.000	0.000	0.000	0.000
106	A	101	ALA	0	0.054	0.031	52.246	0.113	0.113	0.000	0.000	0.000	0.000
107	A	102	THR	0	0.002	0.007	54.424	-0.094	-0.094	0.000	0.000	0.000	0.000
108	A	103	LEU	0	0.040	0.003	56.920	0.026	0.026	0.000	0.000	0.000	0.000
109	A	104	SER	0	-0.008	-0.008	58.513	0.023	0.023	0.000	0.000	0.000	0.000
110	A	105	ALA	0	-0.029	-0.010	58.829	0.080	0.080	0.000	0.000	0.000	0.000
111	A	106	LEU	0	-0.046	-0.007	54.452	-0.048	-0.048	0.000	0.000	0.000	0.000
112	A	107	THR	0	0.031	-0.002	57.876	0.072	0.072	0.000	0.000	0.000	0.000
113	A	108	PRO	0	0.022	-0.012	57.247	-0.104	-0.104	0.000	0.000	0.000	0.000
114	A	109	ASN	0	-0.013	-0.003	55.615	-0.070	-0.070	0.000	0.000	0.000	0.000
115	A	110	ASP	-1	-0.783	-0.874	53.853	-5.893	-5.893	0.000	0.000	0.000	0.000
116	A	111	LEU	0	-0.022	0.001	52.226	-0.161	-0.161	0.000	0.000	0.000	0.000
117	A	112	ALA	0	0.016	0.012	51.787	-0.137	-0.137	0.000	0.000	0.000	0.000
118	A	113	PHE	0	0.037	0.016	48.629	-0.142	-0.142	0.000	0.000	0.000	0.000
119	A	114	GLN	0	-0.007	-0.029	47.908	-0.252	-0.252	0.000	0.000	0.000	0.000
120	A	115	LEU	0	-0.003	-0.003	46.878	-0.178	-0.178	0.000	0.000	0.000	0.000
121	A	116	ALA	0	0.007	0.018	46.899	-0.152	-0.152	0.000	0.000	0.000	0.000
122	A	117	VAL	0	0.012	0.018	42.988	-0.147	-0.147	0.000	0.000	0.000	0.000
123	A	118	ASN	0	-0.025	-0.019	42.404	-0.278	-0.278	0.000	0.000	0.000	0.000
124	A	119	LEU	0	-0.012	0.004	42.141	-0.174	-0.174	0.000	0.000	0.000	0.000
125	A	120	GLY	0	0.029	0.015	43.446	-0.095	-0.095	0.000	0.000	0.000	0.000
126	A	121	SER	0	0.010	-0.010	41.523	-0.191	-0.191	0.000	0.000	0.000	0.000
127	A	122	THR	0	-0.022	-0.033	38.221	-0.270	-0.270	0.000	0.000	0.000	0.000
128	A	123	VAL	0	0.002	-0.003	38.908	-0.210	-0.210	0.000	0.000	0.000	0.000
129	A	124	ASP	-1	-0.865	-0.926	40.021	-7.435	-7.435	0.000	0.000	0.000	0.000
130	A	125	MET	0	-0.048	-0.006	36.015	-0.232	-0.232	0.000	0.000	0.000	0.000
131	A	126	LEU	0	-0.010	-0.006	34.189	-0.261	-0.261	0.000	0.000	0.000	0.000
132	A	127	GLN	0	-0.020	-0.008	35.563	-0.120	-0.120	0.000	0.000	0.000	0.000
133	A	128	SER	0	-0.002	-0.018	36.716	0.020	0.020	0.000	0.000	0.000	0.000
134	A	129	ALA	0	-0.019	-0.012	31.661	-0.146	-0.146	0.000	0.000	0.000	0.000
135	A	130	LEU	0	0.015	0.013	31.187	-0.323	-0.323	0.000	0.000	0.000	0.000
136	A	131	PRO	0	0.043	0.016	31.138	-0.294	-0.294	0.000	0.000	0.000	0.000
137	A	132	LYS	1	0.923	0.977	30.244	8.949	8.949	0.000	0.000	0.000	0.000
138	A	133	MET	0	-0.025	-0.005	26.934	-0.315	-0.315	0.000	0.000	0.000	0.000
139	A	134	VAL	0	0.006	0.011	26.522	-0.429	-0.429	0.000	0.000	0.000	0.000
140	A	135	ALA	0	-0.012	0.001	27.632	-0.262	-0.262	0.000	0.000	0.000	0.000
141	A	136	ARG	1	0.767	0.839	23.689	11.074	11.074	0.000	0.000	0.000	0.000
142	A	137	LYS	1	0.787	0.905	22.999	11.790	11.790	0.000	0.000	0.000	0.000
143	A	138	TRP	0	-0.023	-0.032	18.813	-0.361	-0.361	0.000	0.000	0.000	0.000
144	A	139	GLY	0	0.010	0.010	23.118	0.343	0.343	0.000	0.000	0.000	0.000
145	A	140	ARG	1	0.798	0.909	20.200	14.227	14.227	0.000	0.000	0.000	0.000
146	A	141	VAL	0	0.020	0.010	26.192	0.238	0.238	0.000	0.000	0.000	0.000
147	A	142	VAL	0	0.001	0.007	26.894	-0.023	-0.023	0.000	0.000	0.000	0.000
148	A	143	SER	0	0.026	0.014	30.027	0.265	0.265	0.000	0.000	0.000	0.000
149	A	144	ILE	0	-0.007	0.005	31.906	-0.063	-0.063	0.000	0.000	0.000	0.000
150	A	145	GLY	0	0.074	0.041	35.341	0.296	0.296	0.000	0.000	0.000	0.000
151	A	146	SER	0	-0.045	-0.036	37.987	0.181	0.181	0.000	0.000	0.000	0.000
152	A	147	ILE	0	0.047	0.028	39.925	0.035	0.035	0.000	0.000	0.000	0.000
153	A	148	ASN	0	-0.024	-0.035	41.269	0.280	0.280	0.000	0.000	0.000	0.000
154	A	149	GLN	0	0.055	0.029	37.476	0.147	0.147	0.000	0.000	0.000	0.000
155	A	150	LEU	0	-0.035	-0.006	40.606	0.025	0.025	0.000	0.000	0.000	0.000
156	A	151	ARG	1	0.801	0.859	42.941	7.444	7.444	0.000	0.000	0.000	0.000
157	A	152	PRO	0	-0.005	0.015	46.246	-0.032	-0.032	0.000	0.000	0.000	0.000
158	A	153	LYS	1	0.971	0.996	47.433	6.819	6.819	0.000	0.000	0.000	0.000
159	A	154	SER	0	0.030	0.008	50.448	-0.048	-0.048	0.000	0.000	0.000	0.000
160	A	155	VAL	0	0.024	0.020	50.626	0.048	0.048	0.000	0.000	0.000	0.000
161	A	156	VAL	0	-0.016	-0.009	47.332	-0.004	-0.004	0.000	0.000	0.000	0.000
162	A	157	THR	0	-0.005	-0.014	49.615	-0.087	-0.087	0.000	0.000	0.000	0.000
163	A	158	ALA	0	0.023	0.014	50.921	-0.054	-0.054	0.000	0.000	0.000	0.000
164	A	159	TYR	0	0.035	0.022	41.713	-0.132	-0.132	0.000	0.000	0.000	0.000
165	A	160	ALA	0	0.016	0.013	45.844	-0.169	-0.169	0.000	0.000	0.000	0.000
166	A	161	ALA	0	0.016	0.014	45.787	-0.134	-0.134	0.000	0.000	0.000	0.000
167	A	162	THR	0	-0.041	-0.028	45.202	-0.120	-0.120	0.000	0.000	0.000	0.000
168	A	163	LYS	1	0.834	0.914	39.311	7.850	7.850	0.000	0.000	0.000	0.000
169	A	164	ALA	0	0.012	0.004	41.464	-0.191	-0.191	0.000	0.000	0.000	0.000
170	A	165	ALA	0	-0.014	-0.003	42.732	-0.112	-0.112	0.000	0.000	0.000	0.000
171	A	166	GLN	0	0.047	0.020	37.284	0.105	0.105	0.000	0.000	0.000	0.000
172	A	167	HIS	0	0.029	0.035	35.296	-0.245	-0.245	0.000	0.000	0.000	0.000
173	A	168	ASN	0	-0.021	-0.003	38.418	-0.083	-0.083	0.000	0.000	0.000	0.000
174	A	169	LEU	0	0.018	0.014	39.131	-0.051	-0.051	0.000	0.000	0.000	0.000
175	A	170	ILE	0	-0.013	0.002	33.700	-0.138	-0.138	0.000	0.000	0.000	0.000
176	A	171	GLN	0	-0.015	-0.016	35.051	-0.009	-0.009	0.000	0.000	0.000	0.000
177	A	172	SER	0	-0.041	-0.022	36.594	-0.107	-0.107	0.000	0.000	0.000	0.000
178	A	173	GLN	0	0.016	-0.007	35.234	-0.083	-0.083	0.000	0.000	0.000	0.000
179	A	174	ALA	0	-0.020	0.003	32.144	-0.209	-0.209	0.000	0.000	0.000	0.000
180	A	175	ARG	1	0.895	0.946	32.271	7.993	7.993	0.000	0.000	0.000	0.000
181	A	176	ASP	-1	-0.939	-0.954	34.478	-8.417	-8.417	0.000	0.000	0.000	0.000
182	A	177	PHE	0	-0.002	-0.011	30.743	-0.078	-0.078	0.000	0.000	0.000	0.000
183	A	178	ALA	0	0.006	0.007	28.833	-0.422	-0.422	0.000	0.000	0.000	0.000
184	A	179	GLY	0	-0.033	-0.013	27.474	-0.427	-0.427	0.000	0.000	0.000	0.000
185	A	180	ASP	-1	-0.888	-0.950	26.841	-10.696	-10.696	0.000	0.000	0.000	0.000
186	A	181	ASN	0	-0.076	-0.052	22.530	-0.435	-0.435	0.000	0.000	0.000	0.000
187	A	182	VAL	0	-0.020	-0.003	24.396	-0.382	-0.382	0.000	0.000	0.000	0.000
188	A	183	LEU	0	-0.022	0.004	23.743	0.417	0.417	0.000	0.000	0.000	0.000
189	A	184	LEU	0	-0.006	-0.007	27.646	-0.006	-0.006	0.000	0.000	0.000	0.000
190	A	185	ASN	0	-0.009	-0.020	27.660	0.339	0.339	0.000	0.000	0.000	0.000
191	A	186	THR	0	-0.023	-0.033	31.029	0.040	0.040	0.000	0.000	0.000	0.000
192	A	187	LEU	0	-0.012	0.013	29.301	-0.158	-0.158	0.000	0.000	0.000	0.000
193	A	188	ALA	0	0.023	0.002	32.588	0.250	0.250	0.000	0.000	0.000	0.000
194	A	189	PRO	0	-0.009	0.000	35.058	0.023	0.023	0.000	0.000	0.000	0.000
195	A	190	GLY	0	0.004	-0.004	36.913	0.255	0.255	0.000	0.000	0.000	0.000
196	A	191	LEU	0	-0.033	-0.002	39.870	-0.002	-0.002	0.000	0.000	0.000	0.000
197	A	192	VAL	0	0.001	-0.001	36.026	-0.170	-0.170	0.000	0.000	0.000	0.000
198	A	193	ASP	-1	-0.823	-0.911	38.868	-7.543	-7.543	0.000	0.000	0.000	0.000
199	A	194	THR	0	-0.071	-0.049	38.132	-0.194	-0.194	0.000	0.000	0.000	0.000
200	A	195	ASP	-1	-0.765	-0.892	40.663	-7.555	-7.555	0.000	0.000	0.000	0.000
201	A	196	ARG	1	0.813	0.908	42.267	7.667	7.667	0.000	0.000	0.000	0.000
202	A	197	ASN	0	0.002	-0.006	42.450	0.097	0.097	0.000	0.000	0.000	0.000
203	A	198	ALA	0	0.006	0.014	43.936	0.052	0.052	0.000	0.000	0.000	0.000
204	A	199	ASP	-1	-0.858	-0.928	45.695	-6.168	-6.168	0.000	0.000	0.000	0.000
205	A	200	ARG	1	0.847	0.919	49.052	6.187	6.187	0.000	0.000	0.000	0.000
206	A	201	ARG	1	0.846	0.922	41.688	7.556	7.556	0.000	0.000	0.000	0.000
207	A	202	ALA	0	-0.025	-0.003	48.163	0.026	0.026	0.000	0.000	0.000	0.000
208	A	203	GLN	0	-0.035	-0.017	49.879	0.161	0.161	0.000	0.000	0.000	0.000
209	A	204	ASP	-1	-0.848	-0.914	52.203	-5.831	-5.831	0.000	0.000	0.000	0.000
210	A	205	PRO	0	0.032	0.011	49.797	-0.079	-0.079	0.000	0.000	0.000	0.000
211	A	206	GLU	-1	-0.935	-0.951	50.716	-5.717	-5.717	0.000	0.000	0.000	0.000
212	A	207	GLY	0	0.015	0.002	53.008	-0.016	-0.016	0.000	0.000	0.000	0.000
213	A	208	TRP	0	-0.082	-0.048	44.260	-0.038	-0.038	0.000	0.000	0.000	0.000
214	A	209	ASP	-1	-0.861	-0.943	47.192	-6.878	-6.878	0.000	0.000	0.000	0.000
215	A	210	GLU	-1	-0.796	-0.860	48.550	-6.217	-6.217	0.000	0.000	0.000	0.000
216	A	211	TYR	0	-0.044	-0.022	47.361	-0.021	-0.021	0.000	0.000	0.000	0.000
217	A	212	VAL	0	-0.039	-0.032	44.349	-0.093	-0.093	0.000	0.000	0.000	0.000
218	A	213	ARG	1	0.801	0.877	45.477	6.216	6.216	0.000	0.000	0.000	0.000
219	A	214	THR	0	-0.064	-0.035	47.144	0.019	0.019	0.000	0.000	0.000	0.000
220	A	215	LEU	0	-0.063	-0.008	44.195	0.023	0.023	0.000	0.000	0.000	0.000
221	A	216	ASN	0	-0.067	-0.066	40.768	0.016	0.016	0.000	0.000	0.000	0.000
222	A	217	TRP	0	0.001	0.001	38.814	-0.037	-0.037	0.000	0.000	0.000	0.000
223	A	218	MET	0	-0.075	-0.026	34.161	-0.053	-0.053	0.000	0.000	0.000	0.000
224	A	219	GLY	0	0.004	0.031	40.351	-0.009	-0.009	0.000	0.000	0.000	0.000
225	A	220	ARG	1	0.808	0.852	34.188	8.881	8.881	0.000	0.000	0.000	0.000
226	A	221	ALA	0	0.032	0.033	40.569	-0.058	-0.058	0.000	0.000	0.000	0.000
227	A	222	GLY	0	0.012	0.009	36.350	-0.157	-0.157	0.000	0.000	0.000	0.000
228	A	223	ARG	1	0.831	0.877	31.700	9.768	9.768	0.000	0.000	0.000	0.000
229	A	224	PRO	0	0.020	-0.007	33.425	-0.245	-0.245	0.000	0.000	0.000	0.000
230	A	225	GLU	-1	-0.795	-0.887	29.023	-10.414	-10.414	0.000	0.000	0.000	0.000
231	A	226	GLU	-1	-0.769	-0.838	28.486	-9.809	-9.809	0.000	0.000	0.000	0.000
232	A	227	MET	0	-0.026	-0.005	29.500	-0.082	-0.082	0.000	0.000	0.000	0.000
233	A	228	VAL	0	0.023	0.016	24.486	-0.230	-0.230	0.000	0.000	0.000	0.000
234	A	229	GLY	0	0.023	0.021	23.643	-0.462	-0.462	0.000	0.000	0.000	0.000
235	A	230	ALA	0	0.005	-0.002	23.872	-0.413	-0.413	0.000	0.000	0.000	0.000
236	A	231	ALA	0	0.021	0.001	25.861	-0.132	-0.132	0.000	0.000	0.000	0.000
237	A	232	LEU	0	0.013	0.002	19.968	-0.196	-0.196	0.000	0.000	0.000	0.000
238	A	233	PHE	0	-0.033	-0.002	21.123	-0.519	-0.519	0.000	0.000	0.000	0.000
239	A	234	LEU	0	-0.015	-0.024	22.183	-0.237	-0.237	0.000	0.000	0.000	0.000
240	A	235	ALA	0	0.027	0.018	22.946	0.264	0.264	0.000	0.000	0.000	0.000
241	A	236	SER	0	0.003	-0.010	17.759	-0.592	-0.592	0.000	0.000	0.000	0.000
242	A	237	GLU	-1	-0.783	-0.886	15.449	-16.466	-16.466	0.000	0.000	0.000	0.000
243	A	238	ALA	0	-0.015	0.005	17.857	0.183	0.183	0.000	0.000	0.000	0.000
244	A	239	CYS	0	-0.057	-0.007	18.813	0.389	0.389	0.000	0.000	0.000	0.000
245	A	240	SER	0	0.000	-0.001	18.929	0.752	0.752	0.000	0.000	0.000	0.000
246	A	241	PHE	0	-0.058	-0.023	21.490	0.382	0.382	0.000	0.000	0.000	0.000
247	A	242	MET	0	-0.018	-0.003	24.078	0.360	0.360	0.000	0.000	0.000	0.000
248	A	243	THR	0	0.056	0.025	26.822	-0.134	-0.134	0.000	0.000	0.000	0.000
249	A	244	GLY	0	0.037	0.018	29.561	0.200	0.200	0.000	0.000	0.000	0.000
250	A	245	GLU	-1	-0.916	-0.954	30.719	-9.226	-9.226	0.000	0.000	0.000	0.000
251	A	246	THR	0	-0.060	-0.048	32.784	0.089	0.089	0.000	0.000	0.000	0.000
252	A	247	ILE	0	0.001	0.019	27.378	0.014	0.014	0.000	0.000	0.000	0.000
253	A	248	PHE	0	0.019	-0.002	31.923	0.154	0.154	0.000	0.000	0.000	0.000
254	A	249	LEU	0	-0.015	-0.008	29.941	-0.133	-0.133	0.000	0.000	0.000	0.000
255	A	250	THR	0	0.018	-0.015	34.466	0.088	0.088	0.000	0.000	0.000	0.000
256	A	251	GLY	0	0.056	0.037	36.616	0.210	0.210	0.000	0.000	0.000	0.000
257	A	252	GLY	0	0.003	0.003	38.014	0.081	0.081	0.000	0.000	0.000	0.000
258	A	253	TYR	-1	-0.797	-0.870	39.242	-7.292	-7.292	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:-4:LEU)