FMO DATABASE

FMODB ID: Z9K4N

Calculation Name: 1D02-A-Xray549

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 1D02

Chain ID: A

ChEMBL ID:

UniProt ID: P43642

Base Structure: X-ray

Registration Date: 2025-10-11

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	OptH
Protonation	MOE:Protonate 3D
Complement	ac.sh, 23 2024 Oct
Water	No
Procedure	Manual calculation
Remarks

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	197
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-2226534.957195
FMO2-HF: Nuclear repulsion	2148070.605037
FMO2-HF: Total energy	-78464.352157
FMO2-MP2: Total energy	-78698.877619

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:6:LEU)

Summations of interaction energy for fragment #1(A:6: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.
-101.959	-93.98	16.446	-11.416	-13.008	-0.13

Interaction energy analysis for fragmet #1(A:6:LEU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.827 / q_NPA : 0.913

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	8	GLY	0	0.115	0.053	3.829	-1.023	0.418	-0.005	-0.634	-0.801	0.001
34	A	39	LYS	1	0.824	0.925	2.428	66.375	67.636	2.419	-0.963	-2.717	-0.006
35	A	40	TYR	0	0.010	0.011	4.294	-1.580	-1.437	0.000	-0.020	-0.123	0.000
84	A	89	THR	0	-0.038	-0.047	4.519	-0.586	-0.459	-0.001	-0.018	-0.109	0.000
85	A	90	GLU	-1	-0.839	-0.924	2.123	-140.656	-135.818	14.026	-9.730	-9.134	-0.125
86	A	91	THR	0	-0.040	-0.041	3.822	3.679	3.848	0.007	-0.051	-0.124	0.000
4	A	9	ARG	1	0.894	0.954	6.362	31.461	31.461	0.000	0.000	0.000	0.000
5	A	10	LEU	0	0.042	0.025	7.815	-1.593	-1.593	0.000	0.000	0.000	0.000
6	A	11	ASN	0	-0.018	-0.004	10.619	1.714	1.714	0.000	0.000	0.000	0.000
7	A	12	TRP	0	0.056	-0.002	12.709	1.475	1.475	0.000	0.000	0.000	0.000
8	A	13	GLN	0	-0.030	-0.008	15.610	0.454	0.454	0.000	0.000	0.000	0.000
9	A	14	ALA	0	0.057	0.045	15.634	0.958	0.958	0.000	0.000	0.000	0.000
10	A	15	LEU	0	-0.017	0.000	17.069	0.863	0.863	0.000	0.000	0.000	0.000
11	A	16	ALA	0	-0.008	-0.008	18.914	0.828	0.828	0.000	0.000	0.000	0.000
12	A	17	GLY	0	0.021	0.010	20.606	0.697	0.697	0.000	0.000	0.000	0.000
13	A	18	LEU	0	-0.008	0.000	21.083	0.556	0.556	0.000	0.000	0.000	0.000
14	A	19	LYS	1	0.920	0.965	22.980	11.799	11.799	0.000	0.000	0.000	0.000
15	A	20	ALA	0	-0.035	-0.022	24.952	0.477	0.477	0.000	0.000	0.000	0.000
16	A	21	SER	0	-0.062	-0.042	25.845	0.412	0.412	0.000	0.000	0.000	0.000
17	A	22	GLY	0	-0.017	-0.003	27.674	0.294	0.294	0.000	0.000	0.000	0.000
18	A	23	ALA	0	-0.007	0.012	26.608	0.245	0.245	0.000	0.000	0.000	0.000
19	A	24	GLU	-1	-0.912	-0.961	28.016	-10.564	-10.564	0.000	0.000	0.000	0.000
20	A	25	GLN	0	0.002	0.010	23.152	-0.254	-0.254	0.000	0.000	0.000	0.000
21	A	26	ASN	0	0.013	-0.007	24.299	-0.070	-0.070	0.000	0.000	0.000	0.000
22	A	27	LEU	0	0.044	0.015	20.244	-0.386	-0.386	0.000	0.000	0.000	0.000
23	A	28	TYR	0	0.006	-0.021	20.096	-0.602	-0.602	0.000	0.000	0.000	0.000
24	A	29	ASN	0	0.025	-0.001	19.361	-0.915	-0.915	0.000	0.000	0.000	0.000
25	A	30	VAL	0	-0.007	0.006	19.214	-0.475	-0.475	0.000	0.000	0.000	0.000
26	A	31	PHE	0	0.027	-0.007	15.037	-0.627	-0.627	0.000	0.000	0.000	0.000
27	A	32	ASN	0	-0.029	-0.016	14.781	-1.739	-1.739	0.000	0.000	0.000	0.000
28	A	33	ALA	0	0.044	0.039	14.469	-0.924	-0.924	0.000	0.000	0.000	0.000
29	A	34	VAL	0	-0.039	-0.016	13.424	-0.817	-0.817	0.000	0.000	0.000	0.000
30	A	35	PHE	0	0.011	-0.008	10.514	-1.798	-1.798	0.000	0.000	0.000	0.000
31	A	36	GLU	-1	-0.876	-0.925	9.793	-19.068	-19.068	0.000	0.000	0.000	0.000
32	A	37	GLY	0	-0.003	-0.003	8.527	0.030	0.030	0.000	0.000	0.000	0.000
33	A	38	THR	0	-0.093	-0.030	6.108	-3.176	-3.176	0.000	0.000	0.000	0.000
36	A	41	VAL	0	0.030	0.020	7.895	1.036	1.036	0.000	0.000	0.000	0.000
37	A	42	LEU	0	-0.014	0.000	10.607	0.297	0.297	0.000	0.000	0.000	0.000
38	A	43	TYR	0	-0.065	-0.057	12.559	0.998	0.998	0.000	0.000	0.000	0.000
39	A	44	GLU	-1	-0.893	-0.956	17.082	-11.908	-11.908	0.000	0.000	0.000	0.000
40	A	45	LYS	1	0.908	0.959	20.751	10.587	10.587	0.000	0.000	0.000	0.000
41	A	46	PRO	0	-0.008	0.008	18.587	0.116	0.116	0.000	0.000	0.000	0.000
42	A	47	LYS	1	0.977	0.966	20.315	12.688	12.688	0.000	0.000	0.000	0.000
43	A	48	HIS	0	0.031	0.018	14.990	1.434	1.434	0.000	0.000	0.000	0.000
44	A	49	LEU	0	0.045	0.032	20.349	0.198	0.198	0.000	0.000	0.000	0.000
45	A	50	LYS	1	0.844	0.918	23.595	10.950	10.950	0.000	0.000	0.000	0.000
46	A	51	ASN	0	0.007	0.007	25.960	0.693	0.693	0.000	0.000	0.000	0.000
47	A	52	LEU	0	-0.044	-0.016	25.304	-0.222	-0.222	0.000	0.000	0.000	0.000
48	A	53	TYR	0	0.009	-0.019	29.146	0.085	0.085	0.000	0.000	0.000	0.000
49	A	54	ALA	0	0.013	0.027	32.720	0.244	0.244	0.000	0.000	0.000	0.000
50	A	55	GLN	0	0.033	0.004	28.984	0.401	0.401	0.000	0.000	0.000	0.000
51	A	56	VAL	0	-0.051	-0.021	34.089	-0.036	-0.036	0.000	0.000	0.000	0.000
52	A	57	VAL	0	0.019	0.007	36.051	0.188	0.188	0.000	0.000	0.000	0.000
53	A	58	LEU	0	-0.010	0.003	38.983	0.004	0.004	0.000	0.000	0.000	0.000
54	A	59	PRO	0	0.009	-0.005	41.891	0.070	0.070	0.000	0.000	0.000	0.000
55	A	60	ASP	-1	-0.842	-0.932	45.067	-6.611	-6.611	0.000	0.000	0.000	0.000
56	A	61	ASP	-1	-0.991	-0.970	47.986	-5.991	-5.991	0.000	0.000	0.000	0.000
57	A	62	VAL	0	0.037	0.004	44.445	0.045	0.045	0.000	0.000	0.000	0.000
58	A	63	ILE	0	-0.021	-0.008	43.391	0.004	0.004	0.000	0.000	0.000	0.000
59	A	64	LYS	1	0.865	0.927	47.217	6.142	6.142	0.000	0.000	0.000	0.000
60	A	65	GLU	-1	-0.912	-0.944	50.232	-5.822	-5.822	0.000	0.000	0.000	0.000
61	A	66	ILE	0	-0.065	-0.021	44.344	-0.047	-0.047	0.000	0.000	0.000	0.000
62	A	67	PHE	0	-0.020	-0.018	45.926	0.073	0.073	0.000	0.000	0.000	0.000
63	A	68	ASN	0	-0.014	-0.011	45.483	-0.294	-0.294	0.000	0.000	0.000	0.000
64	A	69	PRO	0	-0.031	-0.018	42.576	0.107	0.107	0.000	0.000	0.000	0.000
65	A	70	LEU	0	0.011	0.009	44.840	-0.036	-0.036	0.000	0.000	0.000	0.000
66	A	71	ILE	0	-0.046	-0.027	38.275	-0.060	-0.060	0.000	0.000	0.000	0.000
67	A	72	ASP	-1	-0.738	-0.815	37.529	-8.095	-8.095	0.000	0.000	0.000	0.000
68	A	73	LEU	0	-0.016	-0.005	36.963	-0.226	-0.226	0.000	0.000	0.000	0.000
69	A	74	SER	0	-0.082	-0.052	34.859	-0.265	-0.265	0.000	0.000	0.000	0.000
70	A	75	THR	0	-0.039	-0.045	32.854	-0.308	-0.308	0.000	0.000	0.000	0.000
71	A	76	THR	0	-0.057	-0.032	32.651	-0.185	-0.185	0.000	0.000	0.000	0.000
72	A	77	GLN	0	-0.010	-0.003	26.545	-0.334	-0.334	0.000	0.000	0.000	0.000
73	A	78	TRP	0	0.023	0.010	30.996	-0.049	-0.049	0.000	0.000	0.000	0.000
74	A	79	GLY	0	0.051	0.022	28.571	-0.163	-0.163	0.000	0.000	0.000	0.000
75	A	80	VAL	0	-0.055	-0.024	25.619	0.333	0.333	0.000	0.000	0.000	0.000
76	A	81	SER	0	-0.049	-0.047	25.010	-0.109	-0.109	0.000	0.000	0.000	0.000
77	A	82	PRO	0	0.012	0.031	22.113	0.356	0.356	0.000	0.000	0.000	0.000
78	A	83	ALA	0	0.004	0.014	24.127	0.030	0.030	0.000	0.000	0.000	0.000
79	A	84	PHE	0	0.012	0.011	18.482	-0.008	-0.008	0.000	0.000	0.000	0.000
80	A	85	ALA	0	-0.004	0.000	16.529	0.306	0.306	0.000	0.000	0.000	0.000
81	A	86	ILE	0	-0.007	0.014	12.139	-0.065	-0.065	0.000	0.000	0.000	0.000
82	A	87	GLU	-1	-0.794	-0.861	9.117	-23.360	-23.360	0.000	0.000	0.000	0.000
83	A	88	ASN	0	-0.012	-0.018	5.291	-4.666	-4.666	0.000	0.000	0.000	0.000
87	A	92	HIS	1	0.813	0.903	7.001	32.707	32.707	0.000	0.000	0.000	0.000
88	A	93	LYS	1	0.862	0.949	9.544	27.662	27.662	0.000	0.000	0.000	0.000
89	A	94	ILE	0	-0.050	-0.044	11.093	-1.028	-1.028	0.000	0.000	0.000	0.000
90	A	95	LEU	0	0.024	0.029	13.887	0.983	0.983	0.000	0.000	0.000	0.000
91	A	96	PHE	0	0.004	-0.016	16.470	0.153	0.153	0.000	0.000	0.000	0.000
92	A	97	GLY	0	0.046	0.017	19.451	0.139	0.139	0.000	0.000	0.000	0.000
93	A	98	GLU	-1	-0.878	-0.950	21.566	-10.944	-10.944	0.000	0.000	0.000	0.000
94	A	99	ILE	0	0.022	0.019	24.061	-0.106	-0.106	0.000	0.000	0.000	0.000
95	A	100	LYS	1	0.766	0.872	27.262	10.848	10.848	0.000	0.000	0.000	0.000
96	A	101	ARG	1	0.915	0.956	27.517	10.434	10.434	0.000	0.000	0.000	0.000
97	A	102	GLN	0	-0.021	-0.025	33.200	0.137	0.137	0.000	0.000	0.000	0.000
98	A	103	ASP	-1	-0.867	-0.924	36.660	-7.898	-7.898	0.000	0.000	0.000	0.000
99	A	104	GLY	0	-0.014	-0.028	39.425	-0.100	-0.100	0.000	0.000	0.000	0.000
100	A	105	TRP	0	-0.081	-0.040	40.749	0.103	0.103	0.000	0.000	0.000	0.000
101	A	106	VAL	0	0.005	0.002	39.685	-0.093	-0.093	0.000	0.000	0.000	0.000
102	A	107	GLU	-1	-0.753	-0.854	42.096	-7.451	-7.451	0.000	0.000	0.000	0.000
103	A	108	GLY	0	-0.014	-0.010	45.378	-0.041	-0.041	0.000	0.000	0.000	0.000
104	A	109	LYS	1	0.872	0.953	42.849	7.273	7.273	0.000	0.000	0.000	0.000
105	A	110	ASP	-1	-0.814	-0.898	47.706	-6.157	-6.157	0.000	0.000	0.000	0.000
106	A	111	PRO	0	-0.043	-0.040	46.900	-0.167	-0.167	0.000	0.000	0.000	0.000
107	A	112	SER	0	-0.017	-0.005	46.795	-0.151	-0.151	0.000	0.000	0.000	0.000
108	A	113	ALA	0	0.010	0.006	44.669	-0.033	-0.033	0.000	0.000	0.000	0.000
109	A	114	GLY	0	0.057	0.034	42.302	-0.139	-0.139	0.000	0.000	0.000	0.000
110	A	115	ARG	1	0.874	0.927	42.798	6.575	6.575	0.000	0.000	0.000	0.000
111	A	116	GLY	0	-0.019	0.006	41.780	0.030	0.030	0.000	0.000	0.000	0.000
112	A	117	ASN	0	0.009	-0.019	39.923	-0.055	-0.055	0.000	0.000	0.000	0.000
113	A	118	ALA	0	0.036	0.028	37.985	-0.118	-0.118	0.000	0.000	0.000	0.000
114	A	119	HIS	0	-0.007	-0.011	34.120	-0.189	-0.189	0.000	0.000	0.000	0.000
115	A	120	GLU	-1	-0.832	-0.904	34.050	-8.153	-8.153	0.000	0.000	0.000	0.000
116	A	121	ARG	1	0.900	0.951	32.961	8.827	8.827	0.000	0.000	0.000	0.000
117	A	122	SER	0	-0.060	-0.041	29.834	-0.252	-0.252	0.000	0.000	0.000	0.000
118	A	123	CYS	0	0.027	0.008	30.311	-0.402	-0.402	0.000	0.000	0.000	0.000
119	A	124	LYS	1	0.965	0.994	30.109	9.923	9.923	0.000	0.000	0.000	0.000
120	A	125	LEU	0	-0.020	-0.001	25.240	0.028	0.028	0.000	0.000	0.000	0.000
121	A	126	PHE	0	0.047	0.032	27.942	-0.352	-0.352	0.000	0.000	0.000	0.000
122	A	127	THR	0	-0.033	-0.017	30.325	0.179	0.179	0.000	0.000	0.000	0.000
123	A	128	PRO	0	0.047	0.014	30.051	-0.350	-0.350	0.000	0.000	0.000	0.000
124	A	129	GLY	0	-0.019	-0.006	29.816	-0.220	-0.220	0.000	0.000	0.000	0.000
125	A	130	LEU	0	-0.020	-0.016	27.322	-0.316	-0.316	0.000	0.000	0.000	0.000
126	A	131	LEU	0	0.043	0.036	25.588	-0.542	-0.542	0.000	0.000	0.000	0.000
127	A	132	LYS	1	1.006	1.006	24.482	9.952	9.952	0.000	0.000	0.000	0.000
128	A	133	ALA	0	-0.004	0.010	24.179	-0.459	-0.459	0.000	0.000	0.000	0.000
129	A	134	TYR	0	0.032	-0.005	21.437	-0.353	-0.353	0.000	0.000	0.000	0.000
130	A	135	ARG	1	0.749	0.861	19.885	13.217	13.217	0.000	0.000	0.000	0.000
131	A	136	THR	0	-0.057	-0.032	19.449	-0.677	-0.677	0.000	0.000	0.000	0.000
132	A	137	ILE	0	-0.063	-0.039	18.705	-0.631	-0.631	0.000	0.000	0.000	0.000
133	A	138	GLY	0	0.010	0.020	15.978	-0.640	-0.640	0.000	0.000	0.000	0.000
134	A	139	GLY	0	0.051	0.026	14.960	-1.510	-1.510	0.000	0.000	0.000	0.000
135	A	140	ILE	0	-0.023	-0.005	15.398	-0.352	-0.352	0.000	0.000	0.000	0.000
136	A	141	ASN	0	-0.051	-0.051	17.473	1.783	1.783	0.000	0.000	0.000	0.000
137	A	142	ASP	-1	-0.858	-0.911	17.761	-15.917	-15.917	0.000	0.000	0.000	0.000
138	A	143	GLU	-1	-0.811	-0.908	19.827	-12.460	-12.460	0.000	0.000	0.000	0.000
139	A	144	GLU	-1	-0.897	-0.901	19.887	-14.908	-14.908	0.000	0.000	0.000	0.000
140	A	145	ILE	0	-0.071	-0.019	18.424	0.339	0.339	0.000	0.000	0.000	0.000
141	A	146	LEU	0	0.004	0.005	21.848	0.208	0.208	0.000	0.000	0.000	0.000
142	A	147	PRO	0	-0.012	-0.005	19.792	-0.580	-0.580	0.000	0.000	0.000	0.000
143	A	148	PHE	0	-0.019	-0.022	20.170	-0.314	-0.314	0.000	0.000	0.000	0.000
144	A	149	TRP	0	0.001	0.006	18.552	-0.238	-0.238	0.000	0.000	0.000	0.000
145	A	150	VAL	0	-0.027	-0.013	22.209	0.100	0.100	0.000	0.000	0.000	0.000
146	A	151	VAL	0	0.024	0.018	22.821	0.114	0.114	0.000	0.000	0.000	0.000
147	A	152	PHE	0	0.003	-0.012	25.838	0.404	0.404	0.000	0.000	0.000	0.000
148	A	153	GLU	-1	-0.793	-0.904	27.174	-11.155	-11.155	0.000	0.000	0.000	0.000
149	A	154	GLY	0	0.060	0.023	30.974	0.261	0.261	0.000	0.000	0.000	0.000
150	A	155	ASP	-1	-0.821	-0.915	34.610	-8.137	-8.137	0.000	0.000	0.000	0.000
151	A	156	ILE	0	-0.038	-0.014	33.867	0.053	0.053	0.000	0.000	0.000	0.000
152	A	157	THR	0	-0.028	-0.035	31.223	-0.037	-0.037	0.000	0.000	0.000	0.000
153	A	158	ARG	1	0.786	0.850	33.951	8.028	8.028	0.000	0.000	0.000	0.000
154	A	159	ASP	-1	-0.747	-0.835	36.934	-7.555	-7.555	0.000	0.000	0.000	0.000
155	A	160	PRO	0	0.008	0.011	38.687	-0.194	-0.194	0.000	0.000	0.000	0.000
156	A	161	LYS	1	0.946	0.974	40.738	7.029	7.029	0.000	0.000	0.000	0.000
157	A	162	ARG	1	0.822	0.899	37.180	7.733	7.733	0.000	0.000	0.000	0.000
158	A	163	VAL	0	0.059	0.032	33.944	-0.227	-0.227	0.000	0.000	0.000	0.000
159	A	164	ARG	1	0.871	0.942	35.153	7.652	7.652	0.000	0.000	0.000	0.000
160	A	165	GLU	-1	-0.794	-0.875	37.233	-8.219	-8.219	0.000	0.000	0.000	0.000
161	A	166	ILE	0	0.001	0.004	31.369	-0.092	-0.092	0.000	0.000	0.000	0.000
162	A	167	THR	0	-0.041	-0.033	32.584	-0.276	-0.276	0.000	0.000	0.000	0.000
163	A	168	PHE	0	-0.020	-0.009	33.511	-0.151	-0.151	0.000	0.000	0.000	0.000
164	A	169	TRP	0	-0.016	-0.022	33.391	-0.158	-0.158	0.000	0.000	0.000	0.000
165	A	170	TYR	0	0.007	0.003	26.829	-0.235	-0.235	0.000	0.000	0.000	0.000
166	A	171	ASP	-1	-0.820	-0.869	30.159	-9.996	-9.996	0.000	0.000	0.000	0.000
167	A	172	HIS	1	0.828	0.900	27.712	10.648	10.648	0.000	0.000	0.000	0.000
168	A	173	TYR	0	0.010	0.008	24.960	-0.098	-0.098	0.000	0.000	0.000	0.000
169	A	174	GLN	0	-0.031	-0.048	26.456	-0.180	-0.180	0.000	0.000	0.000	0.000
170	A	175	ASP	-1	-0.784	-0.876	21.803	-13.575	-13.575	0.000	0.000	0.000	0.000
171	A	176	ASN	0	-0.008	-0.005	21.473	-0.350	-0.350	0.000	0.000	0.000	0.000
172	A	177	TYR	0	-0.046	-0.031	23.776	0.186	0.186	0.000	0.000	0.000	0.000
173	A	178	PHE	0	0.006	0.005	23.657	-0.322	-0.322	0.000	0.000	0.000	0.000
174	A	179	MET	0	-0.019	0.008	25.759	0.366	0.366	0.000	0.000	0.000	0.000
175	A	180	TRP	0	-0.004	0.000	24.969	-0.072	-0.072	0.000	0.000	0.000	0.000
176	A	181	ARG	1	0.877	0.930	28.105	10.090	10.090	0.000	0.000	0.000	0.000
177	A	182	PRO	0	0.019	-0.009	30.876	-0.170	-0.170	0.000	0.000	0.000	0.000
178	A	183	ASN	0	-0.014	-0.012	32.314	0.073	0.073	0.000	0.000	0.000	0.000
179	A	184	GLU	-1	-0.795	-0.872	27.853	-10.752	-10.752	0.000	0.000	0.000	0.000
180	A	185	SER	0	-0.019	0.000	24.675	-0.131	-0.131	0.000	0.000	0.000	0.000
181	A	186	GLY	0	0.064	0.018	22.435	-0.123	-0.123	0.000	0.000	0.000	0.000
182	A	187	GLU	-1	-0.969	-0.987	20.082	-14.266	-14.266	0.000	0.000	0.000	0.000
183	A	188	LYS	1	0.867	0.919	20.293	10.481	10.481	0.000	0.000	0.000	0.000
184	A	189	LEU	0	-0.019	0.005	20.652	-0.211	-0.211	0.000	0.000	0.000	0.000
185	A	190	VAL	0	0.014	-0.001	15.353	-0.594	-0.594	0.000	0.000	0.000	0.000
186	A	191	GLN	0	-0.008	-0.006	17.026	-0.577	-0.577	0.000	0.000	0.000	0.000
187	A	192	HIS	0	0.035	0.020	18.374	-0.397	-0.397	0.000	0.000	0.000	0.000
188	A	193	PHE	0	0.052	0.013	11.679	-0.419	-0.419	0.000	0.000	0.000	0.000
189	A	194	ASN	0	-0.009	-0.006	12.943	-2.774	-2.774	0.000	0.000	0.000	0.000
190	A	195	GLU	-1	-0.959	-0.976	14.207	-17.083	-17.083	0.000	0.000	0.000	0.000
191	A	196	LYS	1	0.810	0.910	17.024	13.475	13.475	0.000	0.000	0.000	0.000
192	A	197	LEU	0	-0.009	-0.002	16.339	-0.151	-0.151	0.000	0.000	0.000	0.000
193	A	198	LYS	1	0.827	0.904	9.592	27.870	27.870	0.000	0.000	0.000	0.000
194	A	199	LYS	1	0.906	0.957	11.095	16.435	16.435	0.000	0.000	0.000	0.000
195	A	200	TYR	0	-0.044	-0.054	12.049	-0.628	-0.628	0.000	0.000	0.000	0.000
196	A	201	LEU	0	-0.032	-0.029	10.108	0.636	0.636	0.000	0.000	0.000	0.000
197	A	202	ASP	-2	-1.707	-1.807	6.525	-75.481	-75.481	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:6:LEU)