FMO DATABASE

FMODB ID: 3M5GL

Calculation Name: 5Y9P-A-Xray547

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 5Y9P

Chain ID: A

ChEMBL ID:

UniProt ID: Q2FZ38

Base Structure: X-ray

Registration Date: 2025-10-06

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	217
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-2488109.828005
FMO2-HF: Nuclear repulsion	2403077.824419
FMO2-HF: Total energy	-85032.003586
FMO2-MP2: Total energy	-85279.360273

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:44:ALA)

Summations of interaction energy for fragment #1(A:44:ALA)

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.
-72.752	-68.928	0.065	-1.591	-2.299	-0.007

Interaction energy analysis for fragmet #1(A:44:ALA)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.851 / q_NPA : 0.908

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	46	GLU	-1	-0.891	-0.919	3.095	-51.012	-47.825	-0.003	-1.430	-1.754	-0.006
4	A	47	LYS	1	0.958	0.968	3.109	58.949	59.586	0.068	-0.161	-0.545	-0.001
5	A	48	GLU	-1	-0.919	-0.937	5.179	-34.206	-34.206	0.000	0.000	0.000	0.000
6	A	49	GLN	0	0.090	0.035	6.651	3.766	3.766	0.000	0.000	0.000	0.000
7	A	50	ALA	0	0.018	0.003	8.483	3.437	3.437	0.000	0.000	0.000	0.000
8	A	51	LEU	0	-0.033	-0.008	9.675	2.537	2.537	0.000	0.000	0.000	0.000
9	A	52	LYS	1	0.884	0.933	9.035	32.802	32.802	0.000	0.000	0.000	0.000
10	A	53	GLU	-1	-0.901	-0.932	12.817	-21.160	-21.160	0.000	0.000	0.000	0.000
11	A	54	LYS	1	0.765	0.850	14.249	21.160	21.160	0.000	0.000	0.000	0.000
12	A	55	TYR	-1	-0.716	-0.841	15.582	-14.880	-14.880	0.000	0.000	0.000	0.000
13	A	56	VAL	0	-0.006	0.008	17.166	1.089	1.089	0.000	0.000	0.000	0.000
14	A	57	GLU	-1	-0.893	-0.934	18.247	-16.317	-16.317	0.000	0.000	0.000	0.000
15	A	58	MET	0	-0.062	-0.018	20.025	0.503	0.503	0.000	0.000	0.000	0.000
16	A	59	THR	0	0.014	0.004	20.946	0.621	0.621	0.000	0.000	0.000	0.000
17	A	60	TYR	0	-0.093	-0.045	23.342	0.461	0.461	0.000	0.000	0.000	0.000
18	A	61	PHE	0	0.023	-0.001	25.483	0.421	0.421	0.000	0.000	0.000	0.000
19	A	62	GLU	-1	-0.711	-0.831	26.010	-11.550	-11.550	0.000	0.000	0.000	0.000
20	A	63	ASN	0	-0.002	-0.004	23.311	0.420	0.420	0.000	0.000	0.000	0.000
21	A	64	GLU	-1	-0.877	-0.934	27.673	-10.371	-10.371	0.000	0.000	0.000	0.000
22	A	65	ILE	0	-0.025	-0.018	30.646	0.389	0.389	0.000	0.000	0.000	0.000
23	A	66	LEU	0	-0.009	-0.010	28.133	0.293	0.293	0.000	0.000	0.000	0.000
24	A	67	LYS	1	0.779	0.897	30.667	9.951	9.951	0.000	0.000	0.000	0.000
25	A	68	GLU	-1	-0.873	-0.924	32.345	-9.012	-9.012	0.000	0.000	0.000	0.000
26	A	69	HIS	0	-0.067	-0.034	34.999	0.579	0.579	0.000	0.000	0.000	0.000
27	A	70	PRO	0	0.033	0.024	33.244	-0.144	-0.144	0.000	0.000	0.000	0.000
28	A	71	ASN	0	-0.078	-0.057	33.991	-0.090	-0.090	0.000	0.000	0.000	0.000
29	A	72	ALA	0	-0.018	0.008	33.647	0.131	0.131	0.000	0.000	0.000	0.000
30	A	73	ILE	0	-0.010	0.007	33.277	-0.315	-0.315	0.000	0.000	0.000	0.000
31	A	74	ILE	0	0.012	0.006	30.403	0.237	0.237	0.000	0.000	0.000	0.000
32	A	75	CYS	0	-0.040	-0.009	31.872	-0.228	-0.228	0.000	0.000	0.000	0.000
33	A	76	GLY	0	0.017	0.010	30.214	0.085	0.085	0.000	0.000	0.000	0.000
34	A	77	ILE	0	-0.017	-0.025	31.276	0.119	0.119	0.000	0.000	0.000	0.000
35	A	78	ASP	-1	-0.748	-0.869	29.748	-10.483	-10.483	0.000	0.000	0.000	0.000
36	A	79	GLU	-1	-0.855	-0.921	32.814	-8.590	-8.590	0.000	0.000	0.000	0.000
37	A	80	VAL	0	-0.014	0.005	31.417	-0.223	-0.223	0.000	0.000	0.000	0.000
38	A	81	GLY	0	0.029	-0.004	34.524	0.242	0.242	0.000	0.000	0.000	0.000
39	A	82	ARG	1	0.850	0.919	36.177	8.747	8.747	0.000	0.000	0.000	0.000
40	A	83	GLY	0	0.015	-0.007	38.006	0.192	0.192	0.000	0.000	0.000	0.000
41	A	84	PRO	0	-0.074	-0.035	37.954	0.115	0.115	0.000	0.000	0.000	0.000
42	A	85	LEU	0	0.014	0.018	40.747	0.083	0.083	0.000	0.000	0.000	0.000
43	A	86	ALA	0	0.002	0.003	43.167	0.184	0.184	0.000	0.000	0.000	0.000
44	A	87	GLY	0	0.036	0.023	42.177	-0.242	-0.242	0.000	0.000	0.000	0.000
45	A	88	PRO	0	0.027	0.021	40.654	0.051	0.051	0.000	0.000	0.000	0.000
46	A	89	VAL	0	-0.043	-0.007	38.895	-0.180	-0.180	0.000	0.000	0.000	0.000
47	A	90	VAL	0	-0.020	-0.025	35.706	0.158	0.158	0.000	0.000	0.000	0.000
48	A	91	ALA	0	0.054	0.030	35.756	-0.242	-0.242	0.000	0.000	0.000	0.000
49	A	92	CYS	0	-0.115	-0.046	32.141	0.003	0.003	0.000	0.000	0.000	0.000
50	A	93	ALA	0	0.054	0.032	33.798	-0.046	-0.046	0.000	0.000	0.000	0.000
51	A	94	THR	0	0.000	-0.031	28.110	-0.131	-0.131	0.000	0.000	0.000	0.000
52	A	95	ILE	0	0.019	0.023	30.834	-0.124	-0.124	0.000	0.000	0.000	0.000
53	A	96	LEU	0	0.039	0.018	24.173	-0.014	-0.014	0.000	0.000	0.000	0.000
54	A	97	ASN	0	0.061	0.056	23.093	0.398	0.398	0.000	0.000	0.000	0.000
55	A	98	SER	0	0.019	-0.013	25.441	-0.424	-0.424	0.000	0.000	0.000	0.000
56	A	99	ASN	0	-0.046	-0.019	22.074	0.061	0.061	0.000	0.000	0.000	0.000
57	A	100	HIS	0	-0.066	-0.025	21.284	-0.055	-0.055	0.000	0.000	0.000	0.000
58	A	101	ASN	0	0.039	-0.005	14.282	-0.840	-0.840	0.000	0.000	0.000	0.000
59	A	102	TYR	0	-0.026	-0.031	16.964	-0.896	-0.896	0.000	0.000	0.000	0.000
60	A	103	LEU	0	-0.086	-0.025	12.898	-0.439	-0.439	0.000	0.000	0.000	0.000
61	A	104	GLY	0	-0.008	-0.014	13.864	-0.843	-0.843	0.000	0.000	0.000	0.000
62	A	105	LEU	0	-0.129	-0.085	14.519	0.556	0.556	0.000	0.000	0.000	0.000
63	A	106	ASP	-1	-0.760	-0.890	16.969	-16.072	-16.072	0.000	0.000	0.000	0.000
64	A	107	ASP	0	0.028	0.013	19.783	-0.255	-0.255	0.000	0.000	0.000	0.000
65	A	108	SER	0	0.043	0.032	22.332	-0.373	-0.373	0.000	0.000	0.000	0.000
66	A	109	LYS	0	-0.108	-0.047	15.973	-0.780	-0.780	0.000	0.000	0.000	0.000
67	A	110	LYS	1	0.884	0.927	18.162	16.251	16.251	0.000	0.000	0.000	0.000
68	A	111	VAL	0	0.075	0.066	20.123	0.427	0.427	0.000	0.000	0.000	0.000
69	A	112	PRO	0	-0.027	-0.018	17.683	0.641	0.641	0.000	0.000	0.000	0.000
70	A	113	VAL	0	0.028	-0.001	20.910	-0.194	-0.194	0.000	0.000	0.000	0.000
71	A	114	THR	0	0.014	-0.005	18.839	0.126	0.126	0.000	0.000	0.000	0.000
72	A	115	LYS	1	0.886	0.954	14.537	19.245	19.245	0.000	0.000	0.000	0.000
73	A	116	ARG	1	0.945	0.986	19.062	12.072	12.072	0.000	0.000	0.000	0.000
74	A	117	LEU	0	0.015	0.003	22.445	0.333	0.333	0.000	0.000	0.000	0.000
75	A	118	GLU	-1	-0.917	-0.949	16.402	-17.772	-17.772	0.000	0.000	0.000	0.000
76	A	119	LEU	0	0.008	0.000	17.931	0.205	0.205	0.000	0.000	0.000	0.000
77	A	120	ASN	0	-0.015	-0.012	21.284	0.473	0.473	0.000	0.000	0.000	0.000
78	A	121	GLU	-1	-0.822	-0.908	24.153	-10.516	-10.516	0.000	0.000	0.000	0.000
79	A	122	ALA	0	0.006	0.013	20.669	0.235	0.235	0.000	0.000	0.000	0.000
80	A	123	LEU	0	-0.002	-0.001	22.662	0.271	0.271	0.000	0.000	0.000	0.000
81	A	124	LYS	1	0.829	0.890	24.763	10.729	10.729	0.000	0.000	0.000	0.000
82	A	125	ASN	0	-0.115	-0.045	24.979	0.487	0.487	0.000	0.000	0.000	0.000
83	A	126	GLU	-1	-0.955	-0.972	21.238	-13.902	-13.902	0.000	0.000	0.000	0.000
84	A	127	VAL	0	-0.062	-0.014	25.592	-0.012	-0.012	0.000	0.000	0.000	0.000
85	A	128	THR	0	-0.073	-0.036	27.534	0.269	0.269	0.000	0.000	0.000	0.000
86	A	129	ALA	0	-0.001	-0.006	30.685	0.378	0.378	0.000	0.000	0.000	0.000
87	A	130	PHE	0	0.007	0.011	30.494	-0.212	-0.212	0.000	0.000	0.000	0.000
88	A	131	ALA	0	0.016	0.020	32.628	0.222	0.222	0.000	0.000	0.000	0.000
89	A	132	TYR	0	0.022	0.002	31.474	-0.129	-0.129	0.000	0.000	0.000	0.000
90	A	133	GLY	0	0.030	0.022	37.040	0.223	0.223	0.000	0.000	0.000	0.000
91	A	134	ILE	0	-0.045	-0.021	39.218	-0.122	-0.122	0.000	0.000	0.000	0.000
92	A	135	ALA	0	0.010	0.020	41.859	0.186	0.186	0.000	0.000	0.000	0.000
93	A	136	THR	0	0.001	-0.030	43.884	-0.095	-0.095	0.000	0.000	0.000	0.000
94	A	137	ALA	0	0.025	0.012	46.349	0.012	0.012	0.000	0.000	0.000	0.000
95	A	138	GLU	-1	-0.785	-0.891	47.525	-6.018	-6.018	0.000	0.000	0.000	0.000
96	A	139	GLU	-1	-0.726	-0.827	47.832	-6.632	-6.632	0.000	0.000	0.000	0.000
97	A	140	ILE	0	-0.056	-0.029	43.744	-0.022	-0.022	0.000	0.000	0.000	0.000
98	A	141	ASP	-1	-0.790	-0.868	48.031	-6.294	-6.294	0.000	0.000	0.000	0.000
99	A	142	GLU	-1	-0.979	-0.974	51.432	-5.823	-5.823	0.000	0.000	0.000	0.000
100	A	143	PHE	0	0.004	-0.017	49.306	0.051	0.051	0.000	0.000	0.000	0.000
101	A	144	ASN	0	0.024	0.018	47.609	-0.191	-0.191	0.000	0.000	0.000	0.000
102	A	145	ILE	0	0.071	0.019	42.036	-0.067	-0.067	0.000	0.000	0.000	0.000
103	A	146	TYR	0	-0.007	0.028	42.409	-0.228	-0.228	0.000	0.000	0.000	0.000
104	A	147	LYS	1	0.914	0.974	43.959	6.228	6.228	0.000	0.000	0.000	0.000
105	A	148	ALA	0	-0.010	-0.001	45.214	-0.028	-0.028	0.000	0.000	0.000	0.000
106	A	149	THR	0	0.006	-0.022	39.091	-0.142	-0.142	0.000	0.000	0.000	0.000
107	A	150	GLN	0	-0.008	-0.018	41.113	-0.024	-0.024	0.000	0.000	0.000	0.000
108	A	151	ILE	0	-0.023	-0.003	42.987	-0.016	-0.016	0.000	0.000	0.000	0.000
109	A	152	ALA	0	-0.024	-0.004	40.300	-0.016	-0.016	0.000	0.000	0.000	0.000
110	A	153	MET	0	0.017	-0.005	35.802	-0.065	-0.065	0.000	0.000	0.000	0.000
111	A	154	GLN	0	-0.044	-0.021	39.572	-0.134	-0.134	0.000	0.000	0.000	0.000
112	A	155	ARG	1	0.810	0.863	42.190	6.852	6.852	0.000	0.000	0.000	0.000
113	A	156	ALA	0	-0.006	0.007	36.910	-0.022	-0.022	0.000	0.000	0.000	0.000
114	A	157	ILE	0	-0.028	-0.017	38.284	-0.160	-0.160	0.000	0.000	0.000	0.000
115	A	158	ASP	-1	-0.884	-0.940	39.612	-7.211	-7.211	0.000	0.000	0.000	0.000
116	A	159	GLY	0	-0.018	-0.001	40.280	0.126	0.126	0.000	0.000	0.000	0.000
117	A	160	LEU	0	-0.061	-0.024	34.879	-0.161	-0.161	0.000	0.000	0.000	0.000
118	A	161	SER	0	-0.028	-0.021	36.341	0.197	0.197	0.000	0.000	0.000	0.000
119	A	162	VAL	0	-0.032	-0.017	35.954	0.130	0.130	0.000	0.000	0.000	0.000
120	A	163	GLN	0	0.020	0.018	38.090	-0.183	-0.183	0.000	0.000	0.000	0.000
121	A	164	PRO	0	0.010	0.005	36.202	-0.062	-0.062	0.000	0.000	0.000	0.000
122	A	165	THR	0	-0.026	-0.041	37.382	0.191	0.191	0.000	0.000	0.000	0.000
123	A	166	HIS	0	0.011	0.021	35.433	0.083	0.083	0.000	0.000	0.000	0.000
124	A	167	LEU	0	-0.003	0.004	35.297	-0.164	-0.164	0.000	0.000	0.000	0.000
125	A	168	LEU	0	-0.015	-0.004	29.431	0.029	0.029	0.000	0.000	0.000	0.000
126	A	169	ILE	0	0.048	0.008	33.004	-0.052	-0.052	0.000	0.000	0.000	0.000
127	A	170	ASP	-1	-0.774	-0.888	30.345	-10.368	-10.368	0.000	0.000	0.000	0.000
128	A	171	ALA	0	-0.079	-0.047	33.037	0.302	0.302	0.000	0.000	0.000	0.000
129	A	172	MET	0	-0.025	0.010	35.772	0.366	0.366	0.000	0.000	0.000	0.000
130	A	173	THR	0	-0.054	-0.038	38.358	-0.087	-0.087	0.000	0.000	0.000	0.000
131	A	174	LEU	0	0.023	0.012	39.419	0.129	0.129	0.000	0.000	0.000	0.000
132	A	175	ASP	-1	-0.908	-0.945	43.014	-6.891	-6.891	0.000	0.000	0.000	0.000
133	A	176	ASN	0	-0.041	-0.025	41.714	0.134	0.134	0.000	0.000	0.000	0.000
134	A	177	ALA	0	-0.009	-0.022	45.312	-0.040	-0.040	0.000	0.000	0.000	0.000
135	A	178	LEU	0	0.001	0.018	40.307	0.016	0.016	0.000	0.000	0.000	0.000
136	A	179	PRO	0	-0.036	-0.006	39.631	-0.007	-0.007	0.000	0.000	0.000	0.000
137	A	180	GLN	0	0.030	0.001	37.511	-0.291	-0.291	0.000	0.000	0.000	0.000
138	A	181	VAL	0	-0.018	-0.008	33.534	0.126	0.126	0.000	0.000	0.000	0.000
139	A	182	SER	0	0.004	0.021	34.718	-0.245	-0.245	0.000	0.000	0.000	0.000
140	A	183	LEU	0	-0.025	-0.010	29.360	-0.082	-0.082	0.000	0.000	0.000	0.000
141	A	184	ILE	0	0.000	-0.008	32.037	0.043	0.043	0.000	0.000	0.000	0.000
142	A	185	LYS	1	0.913	0.963	27.486	10.986	10.986	0.000	0.000	0.000	0.000
143	A	186	GLY	0	0.065	0.019	27.800	-0.404	-0.404	0.000	0.000	0.000	0.000
144	A	187	ASP	-1	-0.783	-0.890	26.305	-12.090	-12.090	0.000	0.000	0.000	0.000
145	A	188	ALA	0	-0.030	-0.039	23.422	-0.542	-0.542	0.000	0.000	0.000	0.000
146	A	189	ARG	1	0.815	0.904	23.319	11.481	11.481	0.000	0.000	0.000	0.000
147	A	190	SER	0	0.011	-0.004	25.427	0.072	0.072	0.000	0.000	0.000	0.000
148	A	191	VAL	0	0.043	0.017	20.831	0.175	0.175	0.000	0.000	0.000	0.000
149	A	192	SER	0	-0.017	-0.030	23.656	0.123	0.123	0.000	0.000	0.000	0.000
150	A	193	ILE	0	-0.081	-0.029	27.168	0.273	0.273	0.000	0.000	0.000	0.000
151	A	194	ALA	0	-0.012	-0.013	23.103	0.139	0.139	0.000	0.000	0.000	0.000
152	A	195	ALA	0	0.007	-0.004	24.954	-0.046	-0.046	0.000	0.000	0.000	0.000
153	A	196	ALA	0	0.025	0.023	25.781	0.186	0.186	0.000	0.000	0.000	0.000
154	A	197	SER	0	-0.004	-0.028	27.636	0.049	0.049	0.000	0.000	0.000	0.000
155	A	198	ILE	0	-0.060	-0.024	21.988	0.121	0.121	0.000	0.000	0.000	0.000
156	A	199	MET	0	0.013	0.012	26.480	0.253	0.253	0.000	0.000	0.000	0.000
157	A	200	ALA	0	-0.004	-0.001	29.221	0.330	0.330	0.000	0.000	0.000	0.000
158	A	201	LYS	1	0.764	0.858	28.154	10.393	10.393	0.000	0.000	0.000	0.000
159	A	202	VAL	0	-0.018	-0.010	27.315	0.162	0.162	0.000	0.000	0.000	0.000
160	A	203	PHE	0	0.040	0.035	30.351	0.311	0.311	0.000	0.000	0.000	0.000
161	A	204	ARG	1	0.801	0.888	33.751	8.498	8.498	0.000	0.000	0.000	0.000
162	A	205	ASP	-1	-0.827	-0.892	30.735	-9.740	-9.740	0.000	0.000	0.000	0.000
163	A	206	ASP	-1	-0.887	-0.932	33.045	-9.319	-9.319	0.000	0.000	0.000	0.000
164	A	207	TYR	0	-0.080	-0.055	35.247	0.240	0.240	0.000	0.000	0.000	0.000
165	A	208	MET	0	-0.053	-0.020	37.549	0.269	0.269	0.000	0.000	0.000	0.000
166	A	209	THR	0	-0.004	-0.016	35.521	0.177	0.177	0.000	0.000	0.000	0.000
167	A	210	GLN	0	-0.051	-0.017	37.623	0.289	0.289	0.000	0.000	0.000	0.000
168	A	211	LEU	0	0.071	0.035	40.806	0.156	0.156	0.000	0.000	0.000	0.000
169	A	212	SER	0	-0.082	-0.049	40.628	0.147	0.147	0.000	0.000	0.000	0.000
170	A	213	LYS	1	0.828	0.909	39.020	7.929	7.929	0.000	0.000	0.000	0.000
171	A	214	ASP	-1	-0.912	-0.945	44.711	-6.650	-6.650	0.000	0.000	0.000	0.000
172	A	215	TYR	0	-0.021	-0.014	46.464	0.207	0.207	0.000	0.000	0.000	0.000
173	A	216	PRO	0	0.005	0.005	45.064	-0.143	-0.143	0.000	0.000	0.000	0.000
174	A	217	GLU	-1	-0.875	-0.940	45.278	-6.566	-6.566	0.000	0.000	0.000	0.000
175	A	218	TYR	0	-0.027	-0.040	45.627	-0.100	-0.100	0.000	0.000	0.000	0.000
176	A	219	GLY	0	-0.030	-0.013	42.482	-0.119	-0.119	0.000	0.000	0.000	0.000
177	A	220	PHE	0	0.013	-0.008	40.402	-0.240	-0.240	0.000	0.000	0.000	0.000
178	A	221	GLU	-1	-0.777	-0.890	37.708	-8.039	-8.039	0.000	0.000	0.000	0.000
179	A	222	LYS	1	0.740	0.870	35.884	7.623	7.623	0.000	0.000	0.000	0.000
180	A	223	ASN	0	-0.032	-0.018	35.904	-0.268	-0.268	0.000	0.000	0.000	0.000
181	A	224	ALA	0	0.042	0.030	35.528	-0.027	-0.027	0.000	0.000	0.000	0.000
182	A	225	GLY	0	0.083	0.049	37.679	0.030	0.030	0.000	0.000	0.000	0.000
183	A	226	TYR	0	-0.012	-0.013	34.718	0.200	0.200	0.000	0.000	0.000	0.000
184	A	227	GLY	0	0.043	0.041	40.529	0.075	0.075	0.000	0.000	0.000	0.000
185	A	228	THR	0	-0.020	-0.019	39.538	0.100	0.100	0.000	0.000	0.000	0.000
186	A	229	LYS	1	0.989	0.988	42.750	6.530	6.530	0.000	0.000	0.000	0.000
187	A	230	GLN	0	0.033	0.019	42.615	-0.055	-0.055	0.000	0.000	0.000	0.000
188	A	231	HIS	0	0.000	-0.002	43.309	0.251	0.251	0.000	0.000	0.000	0.000
189	A	232	LEU	0	-0.006	-0.013	45.919	0.117	0.117	0.000	0.000	0.000	0.000
190	A	233	LEU	0	-0.003	-0.004	48.681	0.104	0.104	0.000	0.000	0.000	0.000
191	A	234	ALA	0	0.025	0.021	48.528	0.113	0.113	0.000	0.000	0.000	0.000
192	A	235	ILE	0	-0.040	-0.017	48.480	0.077	0.077	0.000	0.000	0.000	0.000
193	A	236	ASP	-1	-0.966	-0.990	52.001	-5.917	-5.917	0.000	0.000	0.000	0.000
194	A	237	ASP	-1	-1.002	-0.986	53.763	-5.661	-5.661	0.000	0.000	0.000	0.000
195	A	238	ILE	0	-0.029	-0.012	51.804	0.106	0.106	0.000	0.000	0.000	0.000
196	A	239	GLY	0	0.020	0.031	55.022	0.055	0.055	0.000	0.000	0.000	0.000
197	A	240	ILE	0	-0.037	-0.018	51.792	-0.141	-0.141	0.000	0.000	0.000	0.000
198	A	241	MET	0	0.031	0.025	47.884	0.070	0.070	0.000	0.000	0.000	0.000
199	A	242	LYS	1	0.913	0.931	47.731	6.503	6.503	0.000	0.000	0.000	0.000
200	A	243	GLU	-1	-0.841	-0.906	45.627	-7.075	-7.075	0.000	0.000	0.000	0.000
201	A	244	HIS	0	0.015	0.007	46.695	-0.073	-0.073	0.000	0.000	0.000	0.000
202	A	245	ARG	1	0.753	0.892	41.274	7.551	7.551	0.000	0.000	0.000	0.000
203	A	246	LYS	1	0.884	0.923	48.908	6.012	6.012	0.000	0.000	0.000	0.000
204	A	247	SER	0	-0.059	-0.058	49.672	0.034	0.034	0.000	0.000	0.000	0.000
205	A	248	PHE	0	-0.052	-0.029	42.994	-0.058	-0.058	0.000	0.000	0.000	0.000
206	A	249	GLU	-1	-0.807	-0.857	48.532	-6.002	-6.002	0.000	0.000	0.000	0.000
207	A	250	PRO	0	-0.053	-0.044	47.393	-0.182	-0.182	0.000	0.000	0.000	0.000
208	A	251	ILE	0	0.030	0.011	49.063	0.124	0.124	0.000	0.000	0.000	0.000
209	A	252	LYS	1	0.935	0.972	51.823	6.040	6.040	0.000	0.000	0.000	0.000
210	A	253	SER	0	-0.018	-0.054	53.751	0.153	0.153	0.000	0.000	0.000	0.000
211	A	254	LEU	0	-0.024	0.005	54.060	0.102	0.102	0.000	0.000	0.000	0.000
212	A	255	LEU	0	-0.020	-0.022	55.096	0.095	0.095	0.000	0.000	0.000	0.000
213	A	256	LEU	0	-0.062	-0.019	58.105	0.096	0.096	0.000	0.000	0.000	0.000
214	A	257	GLU	-1	-0.926	-0.978	58.727	-5.235	-5.235	0.000	0.000	0.000	0.000
215	A	258	HIS	0	-0.029	-0.015	57.787	0.131	0.131	0.000	0.000	0.000	0.000
216	A	259	HIS	0	-0.145	-0.066	62.111	0.053	0.053	0.000	0.000	0.000	0.000
217	A	260	HIS	-1	-0.964	-0.958	64.349	-4.682	-4.682	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:44:ALA)