FMO DATABASE

FMODB ID: 3MKNL

Calculation Name: 2DYO-A-Xray547

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 2DYO

Chain ID: A

ChEMBL ID:

UniProt ID: Q03818

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	286
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-4147985.145267
FMO2-HF: Nuclear repulsion	4033193.849836
FMO2-HF: Total energy	-114791.295431
FMO2-MP2: Total energy	-115126.710295

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:0:HIS)

Summations of interaction energy for fragment #1(A:0:HIS)

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.
-20.228	-16.22	16.255	-11.32	-8.942	-0.111

Interaction energy analysis for fragmet #1(A:0:HIS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.841 / q_NPA : 0.916

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	ASN	0	0.021	0.008	3.211	1.399	4.036	0.048	-1.214	-1.471	0.006
4	A	3	ASP	-1	-0.777	-0.878	1.749	-113.900	-113.264	16.207	-9.908	-6.935	-0.116
5	A	4	ILE	0	0.008	0.008	3.570	9.382	10.009	0.001	-0.191	-0.436	-0.001
270	A	269	LYS	1	0.774	0.854	5.017	31.362	31.470	-0.001	-0.007	-0.100	0.000
6	A	5	LYS	1	0.936	0.957	5.675	36.079	36.079	0.000	0.000	0.000	0.000
7	A	6	GLN	0	-0.034	-0.005	7.342	3.630	3.630	0.000	0.000	0.000	0.000
8	A	7	LEU	0	-0.004	-0.012	6.494	3.484	3.484	0.000	0.000	0.000	0.000
9	A	8	LEU	0	-0.021	0.007	9.702	2.704	2.704	0.000	0.000	0.000	0.000
10	A	9	TRP	0	-0.106	-0.056	11.737	2.108	2.108	0.000	0.000	0.000	0.000
11	A	10	ASN	0	0.032	0.011	12.130	2.067	2.067	0.000	0.000	0.000	0.000
12	A	11	GLY	0	0.053	0.049	14.052	0.828	0.828	0.000	0.000	0.000	0.000
13	A	12	GLU	-1	-0.891	-0.928	15.282	-14.528	-14.528	0.000	0.000	0.000	0.000
14	A	13	LEU	0	-0.007	0.006	18.998	0.057	0.057	0.000	0.000	0.000	0.000
15	A	14	ASN	0	0.015	0.010	22.173	0.085	0.085	0.000	0.000	0.000	0.000
16	A	15	VAL	0	0.004	-0.005	25.519	0.068	0.068	0.000	0.000	0.000	0.000
17	A	16	LEU	0	-0.033	-0.007	28.204	0.215	0.215	0.000	0.000	0.000	0.000
18	A	17	VAL	0	0.037	0.015	31.339	0.074	0.074	0.000	0.000	0.000	0.000
19	A	18	SER	0	-0.065	-0.036	33.759	0.241	0.241	0.000	0.000	0.000	0.000
20	A	19	ILE	0	0.006	-0.006	37.350	-0.115	-0.115	0.000	0.000	0.000	0.000
21	A	20	ASP	-1	-0.835	-0.912	40.210	-7.476	-7.476	0.000	0.000	0.000	0.000
22	A	21	PRO	0	0.006	-0.011	43.052	0.067	0.067	0.000	0.000	0.000	0.000
23	A	22	SER	0	-0.003	-0.006	45.320	0.144	0.144	0.000	0.000	0.000	0.000
24	A	23	PHE	0	-0.016	-0.016	41.841	0.115	0.115	0.000	0.000	0.000	0.000
25	A	24	LEU	0	0.025	0.025	43.878	-0.016	-0.016	0.000	0.000	0.000	0.000
26	A	25	MET	0	0.038	0.025	47.793	0.183	0.183	0.000	0.000	0.000	0.000
27	A	26	LYS	1	0.844	0.914	50.225	6.278	6.278	0.000	0.000	0.000	0.000
28	A	27	GLY	0	0.047	0.024	51.871	0.102	0.102	0.000	0.000	0.000	0.000
29	A	28	SER	0	-0.036	-0.008	47.986	-0.050	-0.050	0.000	0.000	0.000	0.000
30	A	29	PRO	0	0.005	0.004	46.418	-0.033	-0.033	0.000	0.000	0.000	0.000
31	A	30	ARG	1	1.006	0.975	43.346	6.974	6.974	0.000	0.000	0.000	0.000
32	A	31	GLU	-1	-0.804	-0.862	38.553	-8.510	-8.510	0.000	0.000	0.000	0.000
33	A	32	ILE	0	-0.015	-0.008	40.349	-0.248	-0.248	0.000	0.000	0.000	0.000
34	A	33	ALA	0	0.022	0.024	40.924	-0.134	-0.134	0.000	0.000	0.000	0.000
35	A	34	VAL	0	-0.017	-0.010	36.413	-0.135	-0.135	0.000	0.000	0.000	0.000
36	A	35	LEU	0	-0.022	-0.010	33.524	0.027	0.027	0.000	0.000	0.000	0.000
37	A	36	ARG	1	0.857	0.918	31.632	8.739	8.739	0.000	0.000	0.000	0.000
38	A	37	ILE	0	-0.013	-0.002	28.342	0.044	0.044	0.000	0.000	0.000	0.000
39	A	38	ARG	1	0.839	0.896	19.885	14.509	14.509	0.000	0.000	0.000	0.000
40	A	39	VAL	0	-0.014	-0.011	23.563	0.216	0.216	0.000	0.000	0.000	0.000
41	A	40	PRO	0	0.030	0.019	18.590	-0.199	-0.199	0.000	0.000	0.000	0.000
42	A	41	ARG	1	0.874	0.912	16.358	17.204	17.204	0.000	0.000	0.000	0.000
43	A	42	GLU	-1	-0.745	-0.853	15.106	-18.457	-18.457	0.000	0.000	0.000	0.000
44	A	43	THR	0	0.013	0.005	18.569	0.254	0.254	0.000	0.000	0.000	0.000
45	A	44	TYR	0	0.030	0.024	22.281	0.027	0.027	0.000	0.000	0.000	0.000
46	A	45	LEU	0	0.052	0.020	25.866	0.056	0.056	0.000	0.000	0.000	0.000
47	A	46	VAL	0	0.028	0.010	28.585	0.178	0.178	0.000	0.000	0.000	0.000
48	A	47	ASN	0	-0.032	-0.018	25.322	0.616	0.616	0.000	0.000	0.000	0.000
49	A	48	TYR	0	0.040	0.014	24.780	-0.038	-0.038	0.000	0.000	0.000	0.000
50	A	49	MET	0	0.012	0.025	30.768	0.200	0.200	0.000	0.000	0.000	0.000
51	A	50	PRO	0	-0.012	-0.011	32.429	0.294	0.294	0.000	0.000	0.000	0.000
52	A	51	LEU	0	-0.006	0.005	30.855	0.235	0.235	0.000	0.000	0.000	0.000
53	A	52	ILE	0	0.027	0.010	33.785	0.208	0.208	0.000	0.000	0.000	0.000
54	A	53	TRP	0	0.046	0.018	36.604	0.250	0.250	0.000	0.000	0.000	0.000
55	A	54	ASN	0	-0.017	-0.003	37.177	0.431	0.431	0.000	0.000	0.000	0.000
56	A	55	LYS	1	0.793	0.893	37.184	8.608	8.608	0.000	0.000	0.000	0.000
57	A	56	ILE	0	0.011	-0.010	40.089	0.200	0.200	0.000	0.000	0.000	0.000
58	A	57	LYS	1	0.914	0.963	41.362	7.882	7.882	0.000	0.000	0.000	0.000
59	A	58	SER	0	-0.019	-0.013	44.594	0.095	0.095	0.000	0.000	0.000	0.000
60	A	59	PHE	0	0.000	-0.016	45.347	0.161	0.161	0.000	0.000	0.000	0.000
61	A	60	LEU	0	0.024	0.037	44.149	-0.011	-0.011	0.000	0.000	0.000	0.000
62	A	61	SER	0	-0.076	-0.033	48.025	0.107	0.107	0.000	0.000	0.000	0.000
63	A	62	PHE	0	-0.031	-0.025	45.184	0.040	0.040	0.000	0.000	0.000	0.000
64	A	63	ASP	-1	-0.829	-0.912	49.678	-6.319	-6.319	0.000	0.000	0.000	0.000
65	A	64	PRO	0	-0.027	-0.011	47.815	-0.163	-0.163	0.000	0.000	0.000	0.000
66	A	65	LEU	0	0.002	-0.004	47.601	0.006	0.006	0.000	0.000	0.000	0.000
67	A	66	THR	0	-0.036	-0.035	42.538	-0.020	-0.020	0.000	0.000	0.000	0.000
68	A	67	ASP	-1	-0.901	-0.958	44.471	-7.339	-7.339	0.000	0.000	0.000	0.000
69	A	68	SER	0	-0.098	-0.042	46.839	0.104	0.104	0.000	0.000	0.000	0.000
70	A	69	GLU	-1	-0.848	-0.909	48.987	-6.103	-6.103	0.000	0.000	0.000	0.000
71	A	70	LYS	1	0.773	0.886	46.852	6.252	6.252	0.000	0.000	0.000	0.000
72	A	71	TYR	0	0.037	0.029	42.649	-0.235	-0.235	0.000	0.000	0.000	0.000
73	A	72	PHE	0	0.040	0.003	40.100	0.042	0.042	0.000	0.000	0.000	0.000
74	A	73	TRP	0	-0.036	-0.039	37.392	-0.188	-0.188	0.000	0.000	0.000	0.000
75	A	74	PHE	0	0.023	0.003	32.232	0.013	0.013	0.000	0.000	0.000	0.000
76	A	75	GLU	-1	-0.821	-0.909	35.632	-7.891	-7.891	0.000	0.000	0.000	0.000
77	A	76	HIS	0	-0.030	-0.034	31.623	-0.140	-0.140	0.000	0.000	0.000	0.000
78	A	77	ASN	0	-0.003	-0.008	34.470	0.205	0.205	0.000	0.000	0.000	0.000
79	A	78	LYS	1	0.951	0.972	37.117	7.681	7.681	0.000	0.000	0.000	0.000
80	A	79	THR	0	0.044	0.045	35.846	0.196	0.196	0.000	0.000	0.000	0.000
81	A	80	PRO	0	-0.030	-0.013	35.943	-0.277	-0.277	0.000	0.000	0.000	0.000
82	A	81	ILE	0	-0.009	-0.004	29.176	-0.163	-0.163	0.000	0.000	0.000	0.000
83	A	82	PRO	0	0.007	0.004	31.086	0.036	0.036	0.000	0.000	0.000	0.000
84	A	83	TRP	0	-0.004	-0.009	29.510	-0.612	-0.612	0.000	0.000	0.000	0.000
85	A	84	ASN	0	-0.037	-0.014	28.584	-0.169	-0.169	0.000	0.000	0.000	0.000
86	A	85	TYR	0	0.031	0.003	25.321	-0.032	-0.032	0.000	0.000	0.000	0.000
87	A	86	PRO	0	0.002	0.003	20.556	0.176	0.176	0.000	0.000	0.000	0.000
88	A	87	VAL	0	0.041	0.021	22.599	0.233	0.233	0.000	0.000	0.000	0.000
89	A	88	GLY	0	-0.002	-0.010	19.516	0.221	0.221	0.000	0.000	0.000	0.000
90	A	89	VAL	0	-0.007	0.007	20.314	0.106	0.106	0.000	0.000	0.000	0.000
91	A	90	LEU	0	-0.029	-0.013	22.269	0.515	0.515	0.000	0.000	0.000	0.000
92	A	91	PHE	0	-0.007	-0.009	22.030	0.377	0.377	0.000	0.000	0.000	0.000
93	A	92	ASP	-1	-0.729	-0.861	19.573	-15.236	-15.236	0.000	0.000	0.000	0.000
94	A	93	CYS	0	-0.109	-0.017	23.134	0.486	0.486	0.000	0.000	0.000	0.000
95	A	94	LEU	0	-0.001	-0.014	26.512	0.517	0.517	0.000	0.000	0.000	0.000
96	A	95	ALA	0	0.026	0.020	24.501	0.364	0.364	0.000	0.000	0.000	0.000
97	A	96	GLY	0	0.042	0.025	26.644	0.209	0.209	0.000	0.000	0.000	0.000
98	A	97	LYS	1	0.806	0.910	24.361	9.806	9.806	0.000	0.000	0.000	0.000
99	A	98	SER	0	0.005	-0.016	24.784	-0.114	-0.114	0.000	0.000	0.000	0.000
100	A	99	ALA	0	-0.038	-0.008	20.121	-0.154	-0.154	0.000	0.000	0.000	0.000
101	A	100	THR	0	-0.012	-0.023	19.989	-0.801	-0.801	0.000	0.000	0.000	0.000
102	A	101	PHE	0	-0.053	-0.028	21.380	0.532	0.532	0.000	0.000	0.000	0.000
103	A	102	THR	0	-0.012	0.001	22.248	0.722	0.722	0.000	0.000	0.000	0.000
104	A	103	THR	0	-0.053	-0.046	21.759	-0.959	-0.959	0.000	0.000	0.000	0.000
105	A	104	SER	0	-0.048	-0.036	23.234	0.371	0.371	0.000	0.000	0.000	0.000
106	A	105	PHE	0	-0.059	-0.037	24.692	-0.397	-0.397	0.000	0.000	0.000	0.000
107	A	106	GLU	-1	-0.924	-0.944	27.279	-10.021	-10.021	0.000	0.000	0.000	0.000
108	A	107	ASN	0	-0.012	-0.027	29.676	0.432	0.432	0.000	0.000	0.000	0.000
109	A	108	GLN	0	-0.001	-0.004	33.207	-0.018	-0.018	0.000	0.000	0.000	0.000
110	A	109	VAL	0	-0.012	0.000	36.019	0.084	0.084	0.000	0.000	0.000	0.000
111	A	110	LYS	1	0.852	0.922	34.185	8.398	8.398	0.000	0.000	0.000	0.000
112	A	111	ASP	-1	-0.657	-0.789	27.411	-11.418	-11.418	0.000	0.000	0.000	0.000
113	A	112	VAL	0	-0.025	-0.009	26.718	0.322	0.322	0.000	0.000	0.000	0.000
114	A	113	LEU	0	-0.028	-0.012	26.853	-0.432	-0.432	0.000	0.000	0.000	0.000
115	A	114	THR	0	0.046	0.031	22.632	0.122	0.122	0.000	0.000	0.000	0.000
116	A	115	PHE	0	-0.086	-0.056	25.429	-0.145	-0.145	0.000	0.000	0.000	0.000
117	A	116	LEU	0	0.044	0.036	25.939	0.113	0.113	0.000	0.000	0.000	0.000
118	A	117	ARG	1	0.946	0.974	28.086	8.882	8.882	0.000	0.000	0.000	0.000
119	A	118	ILE	0	0.025	0.013	29.882	-0.033	-0.033	0.000	0.000	0.000	0.000
120	A	119	HIS	0	-0.023	0.002	33.313	0.048	0.048	0.000	0.000	0.000	0.000
121	A	120	LEU	0	-0.007	0.002	36.616	-0.157	-0.157	0.000	0.000	0.000	0.000
122	A	121	VAL	0	0.015	0.008	38.114	0.201	0.201	0.000	0.000	0.000	0.000
123	A	122	MET	0	-0.030	-0.018	41.155	-0.034	-0.034	0.000	0.000	0.000	0.000
124	A	123	GLY	0	0.012	0.008	43.955	0.094	0.094	0.000	0.000	0.000	0.000
125	A	124	ASP	-1	-0.798	-0.891	46.335	-6.485	-6.485	0.000	0.000	0.000	0.000
126	A	125	SER	0	-0.043	-0.023	47.006	0.033	0.033	0.000	0.000	0.000	0.000
127	A	126	LEU	0	-0.016	0.006	40.223	-0.075	-0.075	0.000	0.000	0.000	0.000
128	A	127	PRO	0	0.011	0.011	40.113	0.053	0.053	0.000	0.000	0.000	0.000
129	A	128	PRO	0	0.053	0.026	40.802	-0.118	-0.118	0.000	0.000	0.000	0.000
130	A	129	THR	0	-0.073	-0.055	36.333	-0.284	-0.284	0.000	0.000	0.000	0.000
131	A	130	ILE	0	-0.029	0.003	35.530	-0.310	-0.310	0.000	0.000	0.000	0.000
132	A	131	ILE	0	0.019	0.009	33.097	0.198	0.198	0.000	0.000	0.000	0.000
133	A	132	PRO	0	0.018	0.019	36.087	-0.156	-0.156	0.000	0.000	0.000	0.000
134	A	133	ILE	0	-0.013	-0.018	35.040	-0.261	-0.261	0.000	0.000	0.000	0.000
135	A	134	ALA	0	-0.015	-0.002	36.933	0.248	0.248	0.000	0.000	0.000	0.000
136	A	135	SER	0	0.034	0.015	37.886	-0.247	-0.247	0.000	0.000	0.000	0.000
137	A	136	SER	0	-0.025	-0.007	37.997	-0.088	-0.088	0.000	0.000	0.000	0.000
138	A	137	LYS	1	1.006	0.986	35.021	8.661	8.661	0.000	0.000	0.000	0.000
139	A	138	THR	0	-0.032	-0.019	32.475	-0.222	-0.222	0.000	0.000	0.000	0.000
140	A	139	GLN	0	-0.010	-0.005	32.261	-0.290	-0.290	0.000	0.000	0.000	0.000
141	A	140	ALA	0	0.028	0.011	28.326	-0.094	-0.094	0.000	0.000	0.000	0.000
142	A	141	GLU	-1	-0.904	-0.947	27.643	-11.048	-11.048	0.000	0.000	0.000	0.000
143	A	142	LYS	1	0.924	0.949	28.313	9.304	9.304	0.000	0.000	0.000	0.000
144	A	143	PHE	0	0.032	0.022	27.346	-0.033	-0.033	0.000	0.000	0.000	0.000
145	A	144	TRP	0	-0.005	-0.008	20.184	0.204	0.204	0.000	0.000	0.000	0.000
146	A	145	PHE	0	0.018	-0.003	24.361	-0.353	-0.353	0.000	0.000	0.000	0.000
147	A	146	HIS	0	0.026	0.007	25.622	-0.109	-0.109	0.000	0.000	0.000	0.000
148	A	147	GLN	0	-0.047	-0.005	23.545	0.449	0.449	0.000	0.000	0.000	0.000
149	A	148	TRP	0	0.062	0.026	15.667	-0.371	-0.371	0.000	0.000	0.000	0.000
150	A	149	LYS	1	0.901	0.949	21.990	9.973	9.973	0.000	0.000	0.000	0.000
151	A	150	GLN	0	-0.043	-0.027	24.615	0.298	0.298	0.000	0.000	0.000	0.000
152	A	151	VAL	0	0.005	0.018	18.207	-0.023	-0.023	0.000	0.000	0.000	0.000
153	A	152	CYS	0	-0.074	-0.003	19.930	-0.238	-0.238	0.000	0.000	0.000	0.000
154	A	153	PHE	0	-0.057	-0.018	20.968	0.000	0.000	0.000	0.000	0.000	0.000
155	A	154	ILE	0	0.025	0.013	20.731	0.107	0.107	0.000	0.000	0.000	0.000
156	A	155	LEU	0	-0.007	0.004	15.484	-0.093	-0.093	0.000	0.000	0.000	0.000
157	A	156	ASN	0	-0.009	-0.026	17.738	-0.606	-0.606	0.000	0.000	0.000	0.000
158	A	157	GLY	0	-0.008	0.008	20.157	0.359	0.359	0.000	0.000	0.000	0.000
159	A	158	SER	0	-0.009	-0.008	23.254	0.538	0.538	0.000	0.000	0.000	0.000
160	A	159	SER	0	0.038	0.006	23.357	-0.411	-0.411	0.000	0.000	0.000	0.000
161	A	160	LYS	1	1.003	0.989	24.478	10.489	10.489	0.000	0.000	0.000	0.000
162	A	161	ALA	0	0.044	0.033	19.605	0.179	0.179	0.000	0.000	0.000	0.000
163	A	162	ILE	0	0.053	0.008	21.764	-0.019	-0.019	0.000	0.000	0.000	0.000
164	A	163	MET	0	-0.074	-0.033	22.775	0.416	0.416	0.000	0.000	0.000	0.000
165	A	164	SER	0	-0.037	-0.019	23.381	0.494	0.494	0.000	0.000	0.000	0.000
166	A	165	LEU	0	-0.029	0.008	19.843	-0.159	-0.159	0.000	0.000	0.000	0.000
167	A	166	SER	0	0.015	0.015	23.803	0.589	0.589	0.000	0.000	0.000	0.000
168	A	167	VAL	0	0.053	0.007	25.916	-0.289	-0.289	0.000	0.000	0.000	0.000
169	A	168	ASN	0	0.001	-0.018	27.568	-0.093	-0.093	0.000	0.000	0.000	0.000
170	A	169	GLU	-1	-0.804	-0.873	20.495	-13.812	-13.812	0.000	0.000	0.000	0.000
171	A	170	ALA	0	0.034	0.017	22.687	-0.565	-0.565	0.000	0.000	0.000	0.000
172	A	171	ARG	1	0.938	0.964	24.447	9.797	9.797	0.000	0.000	0.000	0.000
173	A	172	LYS	1	0.852	0.935	19.086	15.223	15.223	0.000	0.000	0.000	0.000
174	A	173	PHE	0	0.023	0.021	17.265	-0.311	-0.311	0.000	0.000	0.000	0.000
175	A	174	TRP	0	0.037	0.023	21.116	-0.579	-0.579	0.000	0.000	0.000	0.000
176	A	175	GLY	0	0.021	0.003	23.352	-0.113	-0.113	0.000	0.000	0.000	0.000
177	A	176	SER	0	-0.045	-0.019	18.171	-0.307	-0.307	0.000	0.000	0.000	0.000
178	A	177	VAL	0	0.004	0.006	19.758	-0.472	-0.472	0.000	0.000	0.000	0.000
179	A	178	ILE	0	-0.052	-0.014	20.963	-0.045	-0.045	0.000	0.000	0.000	0.000
180	A	179	THR	0	-0.043	-0.054	21.606	-0.187	-0.187	0.000	0.000	0.000	0.000
181	A	180	ARG	1	0.829	0.908	16.717	17.052	17.052	0.000	0.000	0.000	0.000
182	A	181	ASN	0	0.035	0.043	16.977	-2.055	-2.055	0.000	0.000	0.000	0.000
183	A	182	PHE	0	0.046	0.014	8.302	-0.172	-0.172	0.000	0.000	0.000	0.000
184	A	183	GLN	0	0.037	0.013	11.732	0.007	0.007	0.000	0.000	0.000	0.000
185	A	184	ASP	-1	-0.837	-0.940	13.805	-16.116	-16.116	0.000	0.000	0.000	0.000
186	A	185	PHE	0	0.001	0.005	13.416	0.447	0.447	0.000	0.000	0.000	0.000
187	A	186	ILE	0	-0.038	-0.010	9.053	-0.216	-0.216	0.000	0.000	0.000	0.000
188	A	187	GLU	-1	-0.884	-0.922	12.047	-16.799	-16.799	0.000	0.000	0.000	0.000
189	A	188	ILE	0	-0.003	-0.010	13.931	0.357	0.357	0.000	0.000	0.000	0.000
190	A	189	SER	0	-0.027	-0.024	13.724	0.079	0.079	0.000	0.000	0.000	0.000
191	A	190	ASN	0	-0.029	-0.013	8.773	0.137	0.137	0.000	0.000	0.000	0.000
192	A	191	LYS	1	0.839	0.911	12.644	14.813	14.813	0.000	0.000	0.000	0.000
193	A	192	ILE	0	-0.043	-0.008	15.725	0.845	0.845	0.000	0.000	0.000	0.000
194	A	193	SER	0	-0.033	-0.038	14.931	0.481	0.481	0.000	0.000	0.000	0.000
195	A	194	SER	0	0.014	0.014	10.616	-0.964	-0.964	0.000	0.000	0.000	0.000
196	A	195	SER	0	-0.019	0.011	11.060	-0.856	-0.856	0.000	0.000	0.000	0.000
197	A	196	ARG	1	0.827	0.895	12.614	16.069	16.069	0.000	0.000	0.000	0.000
198	A	197	PRO	0	-0.006	-0.004	12.997	0.752	0.752	0.000	0.000	0.000	0.000
199	A	198	ARG	1	0.880	0.949	16.195	12.334	12.334	0.000	0.000	0.000	0.000
200	A	199	HIS	0	0.046	0.016	19.913	0.256	0.256	0.000	0.000	0.000	0.000
201	A	200	ILE	0	0.022	-0.002	15.573	-0.741	-0.741	0.000	0.000	0.000	0.000
202	A	201	PRO	0	-0.024	0.005	17.625	0.593	0.593	0.000	0.000	0.000	0.000
203	A	202	LEU	0	0.013	0.008	19.613	-0.713	-0.713	0.000	0.000	0.000	0.000
204	A	203	ILE	0	-0.030	-0.016	21.264	0.713	0.713	0.000	0.000	0.000	0.000
205	A	204	ILE	0	0.034	0.019	23.303	-0.609	-0.609	0.000	0.000	0.000	0.000
206	A	205	GLN	0	-0.051	-0.034	24.387	0.924	0.924	0.000	0.000	0.000	0.000
207	A	206	THR	0	0.037	0.033	26.797	-0.270	-0.270	0.000	0.000	0.000	0.000
208	A	207	SER	0	0.053	0.017	28.479	-0.137	-0.137	0.000	0.000	0.000	0.000
209	A	208	ARG	1	0.923	0.946	29.334	10.569	10.569	0.000	0.000	0.000	0.000
210	A	209	THR	0	-0.050	-0.018	30.687	0.261	0.261	0.000	0.000	0.000	0.000
211	A	210	SER	0	-0.013	-0.002	32.851	0.365	0.365	0.000	0.000	0.000	0.000
212	A	211	GLY	0	0.030	0.023	33.676	-0.196	-0.196	0.000	0.000	0.000	0.000
213	A	212	THR	0	-0.033	-0.018	36.291	0.169	0.169	0.000	0.000	0.000	0.000
214	A	213	PHE	0	0.002	-0.005	29.196	-0.134	-0.134	0.000	0.000	0.000	0.000
215	A	214	ARG	1	0.859	0.909	32.255	9.676	9.676	0.000	0.000	0.000	0.000
216	A	215	ILE	0	-0.008	-0.007	27.734	-0.342	-0.342	0.000	0.000	0.000	0.000
217	A	216	SER	0	-0.028	-0.003	28.870	0.327	0.327	0.000	0.000	0.000	0.000
218	A	217	GLN	0	0.022	-0.006	25.142	-0.521	-0.521	0.000	0.000	0.000	0.000
219	A	218	PRO	0	0.011	0.035	24.413	0.311	0.311	0.000	0.000	0.000	0.000
220	A	219	THR	0	-0.027	-0.018	24.832	-0.305	-0.305	0.000	0.000	0.000	0.000
221	A	220	ILE	0	0.048	0.029	21.048	0.158	0.158	0.000	0.000	0.000	0.000
222	A	221	SER	0	0.013	-0.002	21.412	-0.601	-0.601	0.000	0.000	0.000	0.000
223	A	222	MET	0	-0.003	-0.009	15.239	-0.163	-0.163	0.000	0.000	0.000	0.000
224	A	223	THR	0	-0.019	-0.012	18.537	-0.318	-0.318	0.000	0.000	0.000	0.000
225	A	224	GLY	0	-0.006	0.001	19.755	0.410	0.410	0.000	0.000	0.000	0.000
226	A	225	VAL	0	0.013	0.031	19.714	0.058	0.058	0.000	0.000	0.000	0.000
227	A	226	ASN	0	-0.008	-0.015	13.567	-1.027	-1.027	0.000	0.000	0.000	0.000
228	A	227	PRO	0	0.047	0.047	17.044	-0.231	-0.231	0.000	0.000	0.000	0.000
229	A	228	THR	0	-0.021	-0.037	17.163	-0.884	-0.884	0.000	0.000	0.000	0.000
230	A	229	LEU	0	-0.009	-0.019	18.105	0.481	0.481	0.000	0.000	0.000	0.000
231	A	230	LYS	1	0.800	0.893	20.535	11.861	11.861	0.000	0.000	0.000	0.000
232	A	231	ASP	-1	-0.814	-0.888	21.148	-12.652	-12.652	0.000	0.000	0.000	0.000
233	A	232	ILE	0	-0.032	-0.007	21.093	0.306	0.306	0.000	0.000	0.000	0.000
234	A	233	GLU	-1	-0.754	-0.880	24.137	-10.633	-10.633	0.000	0.000	0.000	0.000
235	A	234	GLY	0	-0.029	-0.020	26.690	0.262	0.262	0.000	0.000	0.000	0.000
236	A	235	ASP	-1	-0.903	-0.956	25.646	-10.929	-10.929	0.000	0.000	0.000	0.000
237	A	236	ILE	0	-0.068	-0.033	22.935	-0.022	-0.022	0.000	0.000	0.000	0.000
238	A	237	LEU	0	-0.060	-0.014	27.419	0.165	0.165	0.000	0.000	0.000	0.000
239	A	238	ASP	-1	-0.742	-0.864	30.754	-8.760	-8.760	0.000	0.000	0.000	0.000
240	A	239	VAL	0	0.042	-0.001	34.236	-0.011	-0.011	0.000	0.000	0.000	0.000
241	A	240	LYS	1	0.844	0.929	35.681	8.754	8.754	0.000	0.000	0.000	0.000
242	A	241	GLU	0	-0.061	-0.015	31.745	-0.049	-0.049	0.000	0.000	0.000	0.000
243	A	242	GLY	0	0.057	0.030	34.475	0.073	0.073	0.000	0.000	0.000	0.000
244	A	243	ILE	0	-0.019	0.003	33.401	-0.194	-0.194	0.000	0.000	0.000	0.000
245	A	244	ASN	0	0.026	-0.015	29.567	-0.249	-0.249	0.000	0.000	0.000	0.000
246	A	245	GLY	0	0.010	-0.007	26.571	0.136	0.136	0.000	0.000	0.000	0.000
247	A	246	ASN	0	-0.126	-0.043	27.247	-0.280	-0.280	0.000	0.000	0.000	0.000
248	A	247	ASP	-1	-0.818	-0.932	29.153	-9.877	-9.877	0.000	0.000	0.000	0.000
249	A	248	VAL	0	-0.047	-0.012	26.033	-0.097	-0.097	0.000	0.000	0.000	0.000
250	A	249	MET	0	0.028	0.019	22.561	-0.454	-0.454	0.000	0.000	0.000	0.000
251	A	250	VAL	0	-0.005	-0.004	19.802	0.243	0.243	0.000	0.000	0.000	0.000
252	A	251	ILE	0	0.011	0.009	19.390	-0.633	-0.633	0.000	0.000	0.000	0.000
253	A	252	CYS	0	-0.061	-0.039	15.910	-0.007	-0.007	0.000	0.000	0.000	0.000
254	A	253	GLN	0	-0.040	-0.040	13.490	-0.187	-0.187	0.000	0.000	0.000	0.000
255	A	254	GLY	0	-0.036	-0.017	15.236	-0.717	-0.717	0.000	0.000	0.000	0.000
256	A	255	ILE	0	-0.018	-0.003	11.944	0.031	0.031	0.000	0.000	0.000	0.000
257	A	256	GLU	-1	-0.829	-0.905	16.288	-14.123	-14.123	0.000	0.000	0.000	0.000
258	A	257	ILE	0	-0.068	-0.034	14.023	-1.363	-1.363	0.000	0.000	0.000	0.000
259	A	258	PRO	0	0.034	0.011	15.394	0.923	0.923	0.000	0.000	0.000	0.000
260	A	259	TRP	0	0.064	0.038	18.089	-0.526	-0.526	0.000	0.000	0.000	0.000
261	A	260	HIS	0	0.013	0.005	15.792	0.806	0.806	0.000	0.000	0.000	0.000
262	A	261	MET	0	-0.043	-0.005	10.666	-0.981	-0.981	0.000	0.000	0.000	0.000
263	A	262	LEU	0	0.026	0.008	12.106	0.951	0.951	0.000	0.000	0.000	0.000
264	A	263	LEU	0	0.042	0.014	13.672	-1.229	-1.229	0.000	0.000	0.000	0.000
265	A	264	TYR	0	0.029	0.010	7.846	-0.001	-0.001	0.000	0.000	0.000	0.000
266	A	265	ASP	-1	-0.831	-0.893	8.229	-27.440	-27.440	0.000	0.000	0.000	0.000
267	A	266	LEU	0	0.030	0.018	10.079	-1.724	-1.724	0.000	0.000	0.000	0.000
268	A	267	TYR	0	0.016	-0.011	12.770	-0.702	-0.702	0.000	0.000	0.000	0.000
269	A	268	SER	0	-0.063	-0.055	8.195	-1.389	-1.389	0.000	0.000	0.000	0.000
271	A	270	LEU	0	0.052	0.012	9.066	-1.580	-1.580	0.000	0.000	0.000	0.000
272	A	271	ARG	1	0.832	0.944	12.102	21.915	21.915	0.000	0.000	0.000	0.000
273	A	272	SER	0	0.016	0.012	14.373	-1.199	-1.199	0.000	0.000	0.000	0.000
274	A	273	PHE	0	0.011	-0.019	17.102	0.104	0.104	0.000	0.000	0.000	0.000
275	A	274	ASP	-1	-0.808	-0.886	18.160	-14.049	-14.049	0.000	0.000	0.000	0.000
276	A	275	GLY	0	0.036	0.017	17.151	0.517	0.517	0.000	0.000	0.000	0.000
277	A	276	PHE	0	0.008	0.002	17.698	-0.201	-0.201	0.000	0.000	0.000	0.000
278	A	277	LEU	0	-0.025	-0.003	15.608	-0.770	-0.770	0.000	0.000	0.000	0.000
279	A	278	TYR	0	-0.036	-0.049	18.164	1.148	1.148	0.000	0.000	0.000	0.000
280	A	279	ILE	0	0.007	0.006	18.866	-0.843	-0.843	0.000	0.000	0.000	0.000
281	A	280	THR	0	-0.011	-0.006	21.192	0.851	0.851	0.000	0.000	0.000	0.000
282	A	281	LEU	0	-0.033	-0.004	23.320	-0.304	-0.304	0.000	0.000	0.000	0.000
283	A	282	VAL	0	-0.020	-0.027	24.697	0.397	0.397	0.000	0.000	0.000	0.000
284	A	283	PRO	0	0.033	0.015	27.334	-0.178	-0.178	0.000	0.000	0.000	0.000
285	A	284	ILE	0	0.007	0.013	26.174	-0.236	-0.236	0.000	0.000	0.000	0.000
286	A	285	LYS	0	0.063	0.051	28.912	-0.775	-0.775	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:0:HIS)