FMO DATABASE

FMODB ID: JY339

Calculation Name: 2XTB-A-Xray547

Preferred Name:

Target Type:

Ligand Name: 4-[5-(4-phenoxyphenyl)-1h-pyrazol-3-yl]morpholine

Ligand 3-letter code: KRM

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 2XTB

Chain ID: A

ChEMBL ID:

UniProt ID: Q584S0

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	344
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-5420752.720245
FMO2-HF: Nuclear repulsion	5285041.248323
FMO2-HF: Total energy	-135711.471922
FMO2-MP2: Total energy	-136097.335056

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:SER)

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

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.
-67.438	-65.1	0.005	-1.068	-1.276	-0.005

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.837 / 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	2	ALA	0	-0.012	-0.011	3.299	3.316	5.558	0.006	-1.057	-1.192	-0.005
4	A	3	SER	0	0.037	0.035	4.834	2.695	2.791	-0.001	-0.011	-0.084	0.000
5	A	4	ALA	0	0.006	0.012	8.144	0.593	0.593	0.000	0.000	0.000	0.000
6	A	5	PRO	0	-0.031	-0.013	11.392	-0.466	-0.466	0.000	0.000	0.000	0.000
7	A	6	LEU	0	-0.003	-0.008	14.001	0.979	0.979	0.000	0.000	0.000	0.000
8	A	7	ARG	1	0.852	0.937	16.776	13.861	13.861	0.000	0.000	0.000	0.000
9	A	8	VAL	0	0.013	0.008	19.954	0.132	0.132	0.000	0.000	0.000	0.000
10	A	9	TYR	0	0.010	-0.009	22.345	0.312	0.312	0.000	0.000	0.000	0.000
11	A	10	VAL	0	-0.027	-0.021	25.619	-0.099	-0.099	0.000	0.000	0.000	0.000
12	A	11	GLN	0	0.043	0.027	28.163	0.082	0.082	0.000	0.000	0.000	0.000
13	A	12	CYS	-1	-0.759	-0.719	31.963	-9.290	-9.290	0.000	0.000	0.000	0.000
14	A	13	ASN	0	0.007	-0.034	34.447	0.043	0.043	0.000	0.000	0.000	0.000
15	A	14	PRO	0	-0.090	-0.028	35.210	-0.062	-0.062	0.000	0.000	0.000	0.000
16	A	15	LEU	0	-0.006	-0.009	36.648	0.284	0.284	0.000	0.000	0.000	0.000
17	A	16	LEU	0	-0.030	-0.020	37.132	-0.234	-0.234	0.000	0.000	0.000	0.000
18	A	17	ASP	-1	-0.852	-0.930	36.096	-8.379	-8.379	0.000	0.000	0.000	0.000
19	A	18	VAL	0	-0.029	-0.013	39.007	-0.070	-0.070	0.000	0.000	0.000	0.000
20	A	19	SER	0	-0.029	-0.015	39.805	0.057	0.057	0.000	0.000	0.000	0.000
21	A	20	ALA	0	0.040	0.008	41.793	0.016	0.016	0.000	0.000	0.000	0.000
22	A	21	HIS	0	-0.026	0.000	41.813	-0.126	-0.126	0.000	0.000	0.000	0.000
23	A	22	VAL	0	-0.006	-0.004	45.592	0.123	0.123	0.000	0.000	0.000	0.000
24	A	23	SER	0	-0.009	-0.014	49.183	-0.045	-0.045	0.000	0.000	0.000	0.000
25	A	24	ASP	-1	-0.738	-0.848	52.299	-6.149	-6.149	0.000	0.000	0.000	0.000
26	A	25	GLU	-1	-0.888	-0.948	54.015	-5.606	-5.606	0.000	0.000	0.000	0.000
27	A	26	PHE	0	-0.021	-0.004	49.912	0.058	0.058	0.000	0.000	0.000	0.000
28	A	27	LEU	0	0.027	0.011	49.062	-0.004	-0.004	0.000	0.000	0.000	0.000
29	A	28	VAL	0	0.011	0.008	53.115	0.049	0.049	0.000	0.000	0.000	0.000
30	A	29	LYS	1	0.803	0.896	56.087	5.693	5.693	0.000	0.000	0.000	0.000
31	A	30	TYR	0	-0.023	-0.040	53.118	0.110	0.110	0.000	0.000	0.000	0.000
32	A	31	GLY	0	-0.045	-0.015	54.818	-0.034	-0.034	0.000	0.000	0.000	0.000
33	A	32	LEU	0	-0.040	-0.017	49.634	-0.040	-0.040	0.000	0.000	0.000	0.000
34	A	33	GLU	-1	-0.911	-0.948	51.133	-6.027	-6.027	0.000	0.000	0.000	0.000
35	A	34	ARG	1	0.811	0.860	47.684	6.221	6.221	0.000	0.000	0.000	0.000
36	A	35	GLY	0	0.050	0.034	44.883	0.019	0.019	0.000	0.000	0.000	0.000
37	A	36	THR	0	-0.093	-0.045	44.716	-0.118	-0.118	0.000	0.000	0.000	0.000
38	A	37	ALA	0	0.011	-0.005	43.017	-0.055	-0.055	0.000	0.000	0.000	0.000
39	A	38	ILE	0	-0.031	-0.007	45.079	0.064	0.064	0.000	0.000	0.000	0.000
40	A	39	LEU	0	0.017	0.005	45.289	-0.115	-0.115	0.000	0.000	0.000	0.000
41	A	40	LEU	0	-0.029	-0.011	48.074	0.134	0.134	0.000	0.000	0.000	0.000
42	A	41	SER	0	0.002	-0.019	50.271	0.102	0.102	0.000	0.000	0.000	0.000
43	A	42	GLU	-1	-0.799	-0.898	54.035	-5.437	-5.437	0.000	0.000	0.000	0.000
44	A	43	ARG	1	0.774	0.884	56.275	5.590	5.590	0.000	0.000	0.000	0.000
45	A	44	GLN	0	0.060	0.033	51.433	0.008	0.008	0.000	0.000	0.000	0.000
46	A	45	LYS	1	0.863	0.922	53.358	5.289	5.289	0.000	0.000	0.000	0.000
47	A	46	GLY	0	0.013	0.010	54.274	0.083	0.083	0.000	0.000	0.000	0.000
48	A	47	ILE	0	0.001	0.005	49.388	-0.031	-0.031	0.000	0.000	0.000	0.000
49	A	48	PHE	0	0.018	0.002	44.691	-0.057	-0.057	0.000	0.000	0.000	0.000
50	A	49	ASP	-1	-0.885	-0.952	49.476	-6.075	-6.075	0.000	0.000	0.000	0.000
51	A	50	ASP	-1	-0.847	-0.886	52.114	-5.720	-5.720	0.000	0.000	0.000	0.000
52	A	51	ILE	0	0.017	0.006	45.613	0.022	0.022	0.000	0.000	0.000	0.000
53	A	52	GLU	-1	-0.717	-0.776	46.536	-6.821	-6.821	0.000	0.000	0.000	0.000
54	A	53	LYS	1	0.861	0.946	48.789	5.870	5.870	0.000	0.000	0.000	0.000
55	A	54	MET	0	-0.024	0.001	47.846	0.115	0.115	0.000	0.000	0.000	0.000
56	A	55	PRO	0	-0.011	-0.022	47.622	-0.134	-0.134	0.000	0.000	0.000	0.000
57	A	56	ASN	0	-0.052	-0.017	43.931	-0.205	-0.205	0.000	0.000	0.000	0.000
58	A	57	VAL	0	-0.014	0.015	42.939	-0.185	-0.185	0.000	0.000	0.000	0.000
59	A	58	ARG	1	0.876	0.930	34.677	8.491	8.491	0.000	0.000	0.000	0.000
60	A	59	TYR	0	-0.032	-0.046	39.116	0.068	0.068	0.000	0.000	0.000	0.000
61	A	60	VAL	0	-0.025	-0.006	33.828	-0.194	-0.194	0.000	0.000	0.000	0.000
62	A	61	PRO	0	0.011	0.008	31.705	0.189	0.189	0.000	0.000	0.000	0.000
63	A	62	GLY	0	0.043	0.021	32.955	-0.306	-0.306	0.000	0.000	0.000	0.000
64	A	63	GLY	0	0.061	0.039	34.631	0.090	0.090	0.000	0.000	0.000	0.000
65	A	64	SER	0	-0.032	-0.040	32.521	-0.284	-0.284	0.000	0.000	0.000	0.000
66	A	65	GLY	0	0.062	-0.042	30.135	-0.343	-0.343	0.000	0.000	0.000	0.000
67	A	66	LEU	0	-0.041	-0.004	29.137	-0.442	-0.442	0.000	0.000	0.000	0.000
68	A	67	ASN	0	0.056	0.019	29.041	-0.444	-0.444	0.000	0.000	0.000	0.000
69	A	68	VAL	0	-0.071	-0.010	25.699	-0.419	-0.419	0.000	0.000	0.000	0.000
70	A	69	ALA	0	-0.015	-0.010	25.049	-0.621	-0.621	0.000	0.000	0.000	0.000
71	A	70	ARG	1	0.791	0.867	24.343	9.660	9.660	0.000	0.000	0.000	0.000
72	A	71	VAL	0	0.013	0.010	23.096	-0.454	-0.454	0.000	0.000	0.000	0.000
73	A	72	ALA	0	0.007	0.005	20.794	-0.685	-0.685	0.000	0.000	0.000	0.000
74	A	73	GLN	0	-0.030	-0.028	19.570	-0.777	-0.777	0.000	0.000	0.000	0.000
75	A	74	TRP	0	-0.038	-0.030	20.422	-0.547	-0.547	0.000	0.000	0.000	0.000
76	A	75	MET	0	0.025	0.021	16.481	-0.126	-0.126	0.000	0.000	0.000	0.000
77	A	76	GLN	0	-0.046	-0.019	12.974	-1.331	-1.331	0.000	0.000	0.000	0.000
78	A	77	GLN	0	-0.022	-0.016	16.551	0.667	0.667	0.000	0.000	0.000	0.000
79	A	78	ALA	0	-0.017	-0.005	13.970	0.562	0.562	0.000	0.000	0.000	0.000
80	A	79	TYR	0	-0.031	-0.034	10.399	0.142	0.142	0.000	0.000	0.000	0.000
81	A	80	LYS	1	0.939	0.999	17.363	13.533	13.533	0.000	0.000	0.000	0.000
82	A	81	GLY	0	-0.005	0.002	21.144	-0.036	-0.036	0.000	0.000	0.000	0.000
83	A	82	LYS	1	0.871	0.916	17.803	15.784	15.784	0.000	0.000	0.000	0.000
84	A	83	PHE	0	0.007	0.005	17.857	-0.553	-0.553	0.000	0.000	0.000	0.000
85	A	84	VAL	0	0.026	0.027	19.655	0.195	0.195	0.000	0.000	0.000	0.000
86	A	85	THR	0	-0.032	-0.018	22.953	0.330	0.330	0.000	0.000	0.000	0.000
87	A	86	TYR	0	0.034	0.009	26.301	-0.126	-0.126	0.000	0.000	0.000	0.000
88	A	87	VAL	0	-0.013	-0.001	29.377	0.235	0.235	0.000	0.000	0.000	0.000
89	A	88	GLY	0	0.058	0.013	32.831	-0.042	-0.042	0.000	0.000	0.000	0.000
90	A	89	CYS	0	-0.100	-0.019	36.093	0.064	0.064	0.000	0.000	0.000	0.000
91	A	90	ILE	0	0.038	0.028	37.840	0.014	0.014	0.000	0.000	0.000	0.000
92	A	91	ALA	0	0.057	0.033	40.905	0.119	0.119	0.000	0.000	0.000	0.000
93	A	92	ASP	-1	-0.901	-0.935	42.461	-7.420	-7.420	0.000	0.000	0.000	0.000
94	A	93	ASP	-1	-0.758	-0.857	43.904	-6.943	-6.943	0.000	0.000	0.000	0.000
95	A	94	ARG	1	0.801	0.834	43.503	6.487	6.487	0.000	0.000	0.000	0.000
96	A	95	TYR	0	-0.029	-0.031	42.208	-0.115	-0.115	0.000	0.000	0.000	0.000
97	A	96	GLY	0	0.073	0.029	39.948	-0.220	-0.220	0.000	0.000	0.000	0.000
98	A	97	LYS	1	0.793	0.887	38.595	6.942	6.942	0.000	0.000	0.000	0.000
99	A	98	VAL	0	0.033	0.021	37.680	-0.205	-0.205	0.000	0.000	0.000	0.000
100	A	99	LEU	0	-0.018	0.000	34.753	-0.270	-0.270	0.000	0.000	0.000	0.000
101	A	100	LYS	1	0.853	0.915	33.962	8.695	8.695	0.000	0.000	0.000	0.000
102	A	101	GLU	-1	-0.936	-0.968	32.854	-8.881	-8.881	0.000	0.000	0.000	0.000
103	A	102	ALA	0	0.047	0.015	32.220	-0.304	-0.304	0.000	0.000	0.000	0.000
104	A	103	ALA	0	0.025	0.012	29.693	-0.361	-0.361	0.000	0.000	0.000	0.000
105	A	104	GLU	-1	-0.870	-0.927	28.142	-9.936	-9.936	0.000	0.000	0.000	0.000
106	A	105	HIS	0	-0.038	-0.014	27.654	-0.414	-0.414	0.000	0.000	0.000	0.000
107	A	106	GLU	-1	-0.827	-0.881	26.225	-11.067	-11.067	0.000	0.000	0.000	0.000
108	A	107	GLY	0	-0.039	-0.033	23.712	-0.685	-0.685	0.000	0.000	0.000	0.000
109	A	108	ILE	0	-0.006	-0.002	23.965	-0.484	-0.484	0.000	0.000	0.000	0.000
110	A	109	VAL	0	-0.017	-0.013	25.042	0.409	0.409	0.000	0.000	0.000	0.000
111	A	110	MET	0	0.003	0.019	27.629	-0.078	-0.078	0.000	0.000	0.000	0.000
112	A	111	ALA	0	0.006	0.018	30.987	0.332	0.332	0.000	0.000	0.000	0.000
113	A	112	VAL	0	-0.019	-0.014	32.679	0.061	0.061	0.000	0.000	0.000	0.000
114	A	113	GLU	-1	-0.806	-0.879	35.753	-7.402	-7.402	0.000	0.000	0.000	0.000
115	A	114	HIS	0	0.023	-0.012	39.013	-0.161	-0.161	0.000	0.000	0.000	0.000
116	A	115	THR	0	-0.023	-0.012	42.146	0.222	0.222	0.000	0.000	0.000	0.000
117	A	116	THR	0	-0.003	-0.023	45.265	-0.005	-0.005	0.000	0.000	0.000	0.000
118	A	117	LYS	1	0.905	0.956	46.975	6.824	6.824	0.000	0.000	0.000	0.000
119	A	118	ALA	0	0.015	0.018	47.382	0.094	0.094	0.000	0.000	0.000	0.000
120	A	119	GLY	0	0.042	0.027	47.270	-0.072	-0.072	0.000	0.000	0.000	0.000
121	A	120	SER	0	-0.002	-0.057	41.882	-0.115	-0.115	0.000	0.000	0.000	0.000
122	A	121	GLY	0	0.020	0.040	42.141	0.109	0.109	0.000	0.000	0.000	0.000
123	A	122	ALA	0	-0.029	-0.016	41.497	-0.163	-0.163	0.000	0.000	0.000	0.000
124	A	123	CYS	0	-0.018	-0.007	40.390	0.162	0.162	0.000	0.000	0.000	0.000
125	A	124	ALA	0	0.036	0.020	42.273	-0.077	-0.077	0.000	0.000	0.000	0.000
126	A	125	VAL	0	0.004	-0.001	39.222	0.071	0.071	0.000	0.000	0.000	0.000
127	A	126	CYS	0	-0.007	-0.012	42.571	0.045	0.045	0.000	0.000	0.000	0.000
128	A	127	ILE	0	-0.004	-0.002	40.437	-0.021	-0.021	0.000	0.000	0.000	0.000
129	A	128	THR	0	-0.006	-0.004	44.223	0.213	0.213	0.000	0.000	0.000	0.000
130	A	129	GLY	0	0.000	0.000	45.178	-0.018	-0.018	0.000	0.000	0.000	0.000
131	A	130	LYS	1	0.846	0.925	39.028	7.863	7.863	0.000	0.000	0.000	0.000
132	A	131	GLU	-1	-0.873	-0.921	40.902	-7.425	-7.425	0.000	0.000	0.000	0.000
133	A	132	ARG	1	0.869	0.937	37.911	8.255	8.255	0.000	0.000	0.000	0.000
134	A	133	THR	0	0.013	0.018	42.992	0.053	0.053	0.000	0.000	0.000	0.000
135	A	134	LEU	0	-0.036	-0.014	40.129	-0.024	-0.024	0.000	0.000	0.000	0.000
136	A	135	VAL	0	0.031	0.014	44.478	0.131	0.131	0.000	0.000	0.000	0.000
137	A	136	ALA	0	0.010	0.008	43.019	-0.065	-0.065	0.000	0.000	0.000	0.000
138	A	137	ASP	-1	-0.880	-0.937	44.790	-6.483	-6.483	0.000	0.000	0.000	0.000
139	A	138	LEU	0	0.036	0.000	42.461	-0.161	-0.161	0.000	0.000	0.000	0.000
140	A	139	GLY	0	0.012	0.010	43.463	-0.131	-0.131	0.000	0.000	0.000	0.000
141	A	140	ALA	0	-0.055	-0.040	43.018	0.008	0.008	0.000	0.000	0.000	0.000
142	A	141	ALA	0	0.020	0.032	39.962	-0.051	-0.051	0.000	0.000	0.000	0.000
143	A	142	ASN	0	0.023	-0.007	41.481	-0.240	-0.240	0.000	0.000	0.000	0.000
144	A	143	HIS	0	-0.057	-0.028	44.037	0.117	0.117	0.000	0.000	0.000	0.000
145	A	144	LEU	0	-0.022	0.000	37.391	-0.008	-0.008	0.000	0.000	0.000	0.000
146	A	145	SER	0	0.003	-0.021	41.768	0.044	0.044	0.000	0.000	0.000	0.000
147	A	146	SER	0	0.042	-0.007	41.400	-0.122	-0.122	0.000	0.000	0.000	0.000
148	A	147	GLU	-1	-1.043	-1.021	42.259	-6.965	-6.965	0.000	0.000	0.000	0.000
149	A	148	HIS	0	0.025	0.002	35.695	0.073	0.073	0.000	0.000	0.000	0.000
150	A	149	MET	0	-0.016	0.015	34.961	-0.214	-0.214	0.000	0.000	0.000	0.000
151	A	150	ARG	1	0.945	0.983	37.269	7.108	7.108	0.000	0.000	0.000	0.000
152	A	151	SER	0	-0.031	-0.011	37.211	-0.064	-0.064	0.000	0.000	0.000	0.000
153	A	152	PRO	0	0.014	-0.018	35.918	-0.225	-0.225	0.000	0.000	0.000	0.000
154	A	153	ALA	0	-0.037	-0.007	33.241	-0.287	-0.287	0.000	0.000	0.000	0.000
155	A	154	VAL	0	0.037	0.023	32.019	-0.375	-0.375	0.000	0.000	0.000	0.000
156	A	155	VAL	0	0.028	0.012	31.930	-0.306	-0.306	0.000	0.000	0.000	0.000
157	A	156	ARG	1	0.880	0.925	28.022	10.326	10.326	0.000	0.000	0.000	0.000
158	A	157	ALA	0	0.005	0.009	27.918	-0.447	-0.447	0.000	0.000	0.000	0.000
159	A	158	MET	0	-0.036	0.004	27.037	-0.479	-0.479	0.000	0.000	0.000	0.000
160	A	159	ASP	-1	-0.798	-0.885	27.040	-10.720	-10.720	0.000	0.000	0.000	0.000
161	A	160	GLU	-1	-0.912	-0.931	24.113	-12.142	-12.142	0.000	0.000	0.000	0.000
162	A	161	SER	0	-0.063	-0.035	22.683	-0.843	-0.843	0.000	0.000	0.000	0.000
163	A	162	ARG	1	0.815	0.884	19.986	13.707	13.707	0.000	0.000	0.000	0.000
164	A	163	ILE	0	-0.005	0.017	18.314	-0.145	-0.145	0.000	0.000	0.000	0.000
165	A	164	PHE	0	0.015	0.005	22.580	0.256	0.256	0.000	0.000	0.000	0.000
166	A	165	TYR	0	0.019	-0.010	25.824	-0.057	-0.057	0.000	0.000	0.000	0.000
167	A	166	PHE	0	0.041	0.013	27.639	0.208	0.208	0.000	0.000	0.000	0.000
168	A	167	SER	0	-0.004	-0.083	31.385	-0.039	-0.039	0.000	0.000	0.000	0.000
169	A	168	GLY	0	0.053	0.031	33.353	0.171	0.171	0.000	0.000	0.000	0.000
170	A	169	PHE	0	0.017	-0.008	36.247	0.251	0.251	0.000	0.000	0.000	0.000
171	A	170	THR	0	-0.036	0.002	34.602	0.250	0.250	0.000	0.000	0.000	0.000
172	A	171	LEU	0	-0.033	-0.018	37.342	0.164	0.164	0.000	0.000	0.000	0.000
173	A	172	THR	0	-0.100	-0.067	40.114	0.241	0.241	0.000	0.000	0.000	0.000
174	A	173	VAL	0	-0.039	0.002	41.042	0.178	0.178	0.000	0.000	0.000	0.000
175	A	174	ASP	-1	-0.802	-0.917	41.509	-7.220	-7.220	0.000	0.000	0.000	0.000
176	A	175	VAL	0	0.027	0.022	40.292	-0.224	-0.224	0.000	0.000	0.000	0.000
177	A	176	ASN	0	-0.026	-0.027	39.622	-0.273	-0.273	0.000	0.000	0.000	0.000
178	A	177	HIS	0	-0.061	-0.023	37.745	-0.270	-0.270	0.000	0.000	0.000	0.000
179	A	178	VAL	0	0.035	0.023	34.610	-0.277	-0.277	0.000	0.000	0.000	0.000
180	A	179	LEU	0	0.030	0.009	34.974	-0.313	-0.313	0.000	0.000	0.000	0.000
181	A	180	GLN	0	-0.077	-0.046	36.144	-0.139	-0.139	0.000	0.000	0.000	0.000
182	A	181	ALA	0	0.042	0.020	31.225	-0.198	-0.198	0.000	0.000	0.000	0.000
183	A	182	CYS	0	-0.068	-0.014	31.281	-0.327	-0.327	0.000	0.000	0.000	0.000
184	A	183	ARG	1	0.851	0.909	32.145	8.550	8.550	0.000	0.000	0.000	0.000
185	A	184	LYS	1	0.801	0.879	29.697	9.789	9.789	0.000	0.000	0.000	0.000
186	A	185	ALA	0	0.022	0.012	27.706	-0.328	-0.328	0.000	0.000	0.000	0.000
187	A	186	ARG	1	0.853	0.930	27.602	9.871	9.871	0.000	0.000	0.000	0.000
188	A	187	GLU	-1	-0.852	-0.901	29.394	-9.609	-9.609	0.000	0.000	0.000	0.000
189	A	188	VAL	0	-0.064	-0.031	25.165	-0.165	-0.165	0.000	0.000	0.000	0.000
190	A	189	ASP	-1	-0.903	-0.953	22.534	-14.555	-14.555	0.000	0.000	0.000	0.000
191	A	190	GLY	0	-0.014	-0.006	23.136	-0.759	-0.759	0.000	0.000	0.000	0.000
192	A	191	LEU	0	-0.054	-0.023	20.976	0.223	0.223	0.000	0.000	0.000	0.000
193	A	192	PHE	0	0.018	-0.011	24.216	-0.050	-0.050	0.000	0.000	0.000	0.000
194	A	193	MET	0	-0.042	-0.020	23.415	-0.187	-0.187	0.000	0.000	0.000	0.000
195	A	194	ILE	0	0.016	0.010	27.630	0.237	0.237	0.000	0.000	0.000	0.000
196	A	195	ASN	0	0.009	0.010	29.185	0.084	0.084	0.000	0.000	0.000	0.000
197	A	196	LEU	0	0.011	-0.019	31.345	0.249	0.249	0.000	0.000	0.000	0.000
198	A	197	SER	0	-0.017	-0.001	33.572	0.285	0.285	0.000	0.000	0.000	0.000
199	A	198	ALA	0	0.046	0.016	35.502	0.122	0.122	0.000	0.000	0.000	0.000
200	A	199	PRO	0	0.014	0.001	39.049	0.029	0.029	0.000	0.000	0.000	0.000
201	A	200	PHE	0	0.041	0.013	41.228	0.046	0.046	0.000	0.000	0.000	0.000
202	A	201	ILE	0	-0.007	0.009	38.593	0.156	0.156	0.000	0.000	0.000	0.000
203	A	202	MET	0	-0.013	-0.002	38.395	0.003	0.003	0.000	0.000	0.000	0.000
204	A	203	GLN	0	-0.011	0.004	42.068	0.059	0.059	0.000	0.000	0.000	0.000
205	A	204	PHE	0	-0.066	-0.038	45.340	0.187	0.187	0.000	0.000	0.000	0.000
206	A	205	PHE	0	-0.012	0.004	42.660	0.101	0.101	0.000	0.000	0.000	0.000
207	A	206	SER	0	0.040	0.024	42.737	-0.165	-0.165	0.000	0.000	0.000	0.000
208	A	207	ALA	0	0.003	0.006	42.997	-0.120	-0.120	0.000	0.000	0.000	0.000
209	A	208	GLN	0	0.043	0.012	41.638	-0.134	-0.134	0.000	0.000	0.000	0.000
210	A	209	LEU	0	0.022	0.009	36.582	-0.221	-0.221	0.000	0.000	0.000	0.000
211	A	210	GLY	0	0.001	-0.006	38.519	-0.228	-0.228	0.000	0.000	0.000	0.000
212	A	211	GLU	-1	-0.939	-0.972	39.807	-7.683	-7.683	0.000	0.000	0.000	0.000
213	A	212	VAL	0	0.009	-0.009	34.624	-0.187	-0.187	0.000	0.000	0.000	0.000
214	A	213	LEU	0	-0.018	0.004	34.536	-0.370	-0.370	0.000	0.000	0.000	0.000
215	A	214	PRO	0	-0.009	-0.007	33.915	-0.321	-0.321	0.000	0.000	0.000	0.000
216	A	215	TYR	0	-0.020	-0.029	32.865	-0.279	-0.279	0.000	0.000	0.000	0.000
217	A	216	THR	0	-0.019	0.001	30.061	-0.397	-0.397	0.000	0.000	0.000	0.000
218	A	217	ASP	-1	-0.776	-0.848	25.464	-11.958	-11.958	0.000	0.000	0.000	0.000
219	A	218	ILE	0	0.000	-0.013	22.425	-0.075	-0.075	0.000	0.000	0.000	0.000
220	A	219	ILE	0	0.019	0.018	27.044	0.223	0.223	0.000	0.000	0.000	0.000
221	A	220	VAL	0	-0.004	-0.004	26.165	-0.196	-0.196	0.000	0.000	0.000	0.000
222	A	221	ALA	0	0.023	0.010	29.247	0.351	0.351	0.000	0.000	0.000	0.000
223	A	222	ASN	0	0.002	0.014	31.105	-0.104	-0.104	0.000	0.000	0.000	0.000
224	A	223	ARG	1	0.859	0.895	33.636	8.881	8.881	0.000	0.000	0.000	0.000
225	A	224	HIS	0	0.006	0.008	36.143	0.283	0.283	0.000	0.000	0.000	0.000
226	A	225	GLU	-1	-0.819	-0.916	34.641	-8.971	-8.971	0.000	0.000	0.000	0.000
227	A	226	ALA	0	0.019	0.010	34.891	0.097	0.097	0.000	0.000	0.000	0.000
228	A	227	LYS	1	0.866	0.936	36.897	7.427	7.427	0.000	0.000	0.000	0.000
229	A	228	GLU	-1	-0.843	-0.916	40.492	-7.006	-7.006	0.000	0.000	0.000	0.000
230	A	229	PHE	0	-0.018	-0.011	36.629	0.095	0.095	0.000	0.000	0.000	0.000
231	A	230	ALA	0	0.010	-0.001	39.968	0.067	0.067	0.000	0.000	0.000	0.000
232	A	231	ASN	0	-0.038	-0.035	41.423	0.149	0.149	0.000	0.000	0.000	0.000
233	A	232	MET	0	-0.069	-0.017	40.053	0.191	0.191	0.000	0.000	0.000	0.000
234	A	233	MET	0	-0.060	-0.030	39.736	0.127	0.127	0.000	0.000	0.000	0.000
235	A	234	LYS	1	0.895	0.957	43.206	6.689	6.689	0.000	0.000	0.000	0.000
236	A	235	TRP	0	0.010	0.005	37.166	0.008	0.008	0.000	0.000	0.000	0.000
237	A	236	ASP	-1	-0.921	-0.959	43.796	-6.797	-6.797	0.000	0.000	0.000	0.000
238	A	237	THR	0	0.000	-0.012	40.851	-0.024	-0.024	0.000	0.000	0.000	0.000
239	A	238	ASP	-1	-0.878	-0.935	41.343	-7.413	-7.413	0.000	0.000	0.000	0.000
240	A	239	CYS	0	-0.014	0.015	37.823	-0.279	-0.279	0.000	0.000	0.000	0.000
241	A	240	VAL	0	0.037	0.002	33.422	-0.095	-0.095	0.000	0.000	0.000	0.000
242	A	241	GLU	-1	-0.828	-0.911	31.863	-9.911	-9.911	0.000	0.000	0.000	0.000
243	A	242	GLU	-1	-0.783	-0.876	33.839	-8.442	-8.442	0.000	0.000	0.000	0.000
244	A	243	ILE	0	-0.028	-0.017	36.169	-0.079	-0.079	0.000	0.000	0.000	0.000
245	A	244	ALA	0	0.011	0.010	30.854	-0.073	-0.073	0.000	0.000	0.000	0.000
246	A	245	ARG	1	0.878	0.918	32.229	8.452	8.452	0.000	0.000	0.000	0.000
247	A	246	ARG	1	0.738	0.865	33.213	7.925	7.925	0.000	0.000	0.000	0.000
248	A	247	ALA	0	0.031	0.005	33.354	0.051	0.051	0.000	0.000	0.000	0.000
249	A	248	VAL	0	-0.049	-0.021	29.029	-0.157	-0.157	0.000	0.000	0.000	0.000
250	A	249	SER	0	-0.074	-0.043	31.710	0.022	0.022	0.000	0.000	0.000	0.000
251	A	250	GLU	-1	-0.840	-0.900	34.390	-7.863	-7.863	0.000	0.000	0.000	0.000
252	A	251	VAL	0	0.007	0.011	35.184	0.250	0.250	0.000	0.000	0.000	0.000
253	A	252	PRO	0	0.009	0.004	35.165	-0.270	-0.270	0.000	0.000	0.000	0.000
254	A	253	TYR	0	-0.028	-0.030	27.096	-0.179	-0.179	0.000	0.000	0.000	0.000
255	A	254	THR	0	-0.010	0.003	33.136	0.008	0.008	0.000	0.000	0.000	0.000
256	A	255	GLY	0	0.002	0.010	29.105	0.019	0.019	0.000	0.000	0.000	0.000
257	A	256	THR	0	-0.013	-0.019	26.014	0.089	0.089	0.000	0.000	0.000	0.000
258	A	257	LYS	1	0.842	0.937	20.260	14.207	14.207	0.000	0.000	0.000	0.000
259	A	258	GLY	0	-0.015	0.002	22.688	-0.492	-0.492	0.000	0.000	0.000	0.000
260	A	259	ARG	1	0.753	0.888	25.238	9.978	9.978	0.000	0.000	0.000	0.000
261	A	260	VAL	0	-0.031	-0.025	22.687	-0.186	-0.186	0.000	0.000	0.000	0.000
262	A	261	VAL	0	-0.022	-0.007	26.119	0.314	0.314	0.000	0.000	0.000	0.000
263	A	262	VAL	0	0.003	0.000	24.391	-0.283	-0.283	0.000	0.000	0.000	0.000
264	A	263	PHE	0	-0.011	-0.007	27.496	0.274	0.274	0.000	0.000	0.000	0.000
265	A	264	THR	0	0.026	0.006	27.566	0.056	0.056	0.000	0.000	0.000	0.000
266	A	265	ARG	1	0.798	0.858	30.065	10.130	10.130	0.000	0.000	0.000	0.000
267	A	266	ASP	-1	-0.849	-0.897	32.162	-8.636	-8.636	0.000	0.000	0.000	0.000
268	A	267	ILE	0	0.036	0.011	31.727	-0.262	-0.262	0.000	0.000	0.000	0.000
269	A	268	GLU	-1	-0.901	-0.938	32.467	-8.945	-8.945	0.000	0.000	0.000	0.000
270	A	269	SER	0	-0.036	-0.020	28.131	-0.144	-0.144	0.000	0.000	0.000	0.000
271	A	270	THR	0	0.012	0.000	25.831	0.508	0.508	0.000	0.000	0.000	0.000
272	A	271	VAL	0	-0.019	-0.008	27.155	-0.298	-0.298	0.000	0.000	0.000	0.000
273	A	272	LEU	0	-0.015	-0.006	21.439	-0.110	-0.110	0.000	0.000	0.000	0.000
274	A	273	ALA	0	0.002	0.003	26.081	0.038	0.038	0.000	0.000	0.000	0.000
275	A	274	THR	0	0.028	0.006	22.762	-0.239	-0.239	0.000	0.000	0.000	0.000
276	A	275	LYS	1	0.953	0.961	24.341	12.946	12.946	0.000	0.000	0.000	0.000
277	A	276	ASP	-1	-0.904	-0.943	23.086	-12.798	-12.798	0.000	0.000	0.000	0.000
278	A	277	GLY	0	-0.028	-0.010	26.268	0.065	0.065	0.000	0.000	0.000	0.000
279	A	278	VAL	0	-0.036	-0.023	27.589	-0.141	-0.141	0.000	0.000	0.000	0.000
280	A	279	GLU	-1	-0.850	-0.899	21.974	-14.447	-14.447	0.000	0.000	0.000	0.000
281	A	280	THR	0	0.000	-0.005	26.425	0.164	0.164	0.000	0.000	0.000	0.000
282	A	281	VAL	0	0.015	0.005	21.801	-0.366	-0.366	0.000	0.000	0.000	0.000
283	A	282	PRO	0	-0.020	-0.029	24.213	0.309	0.309	0.000	0.000	0.000	0.000
284	A	283	VAL	0	0.031	0.038	24.754	-0.622	-0.622	0.000	0.000	0.000	0.000
285	A	284	PRO	0	-0.026	-0.014	23.889	0.230	0.230	0.000	0.000	0.000	0.000
286	A	285	GLN	0	0.004	0.006	26.724	0.229	0.229	0.000	0.000	0.000	0.000
287	A	286	LEU	0	0.008	0.003	29.562	-0.215	-0.215	0.000	0.000	0.000	0.000
288	A	287	ASP	-1	-0.855	-0.932	31.681	-8.229	-8.229	0.000	0.000	0.000	0.000
289	A	288	GLN	0	0.063	0.019	35.058	-0.230	-0.230	0.000	0.000	0.000	0.000
290	A	289	ASP	-1	-0.945	-0.983	37.502	-7.598	-7.598	0.000	0.000	0.000	0.000
291	A	290	LYS	1	0.845	0.923	33.398	8.732	8.732	0.000	0.000	0.000	0.000
292	A	291	VAL	0	-0.031	0.001	33.842	-0.164	-0.164	0.000	0.000	0.000	0.000
293	A	292	ILE	0	-0.064	-0.016	34.864	0.377	0.377	0.000	0.000	0.000	0.000
294	A	293	ASP	-1	-0.754	-0.909	35.490	-7.915	-7.915	0.000	0.000	0.000	0.000
295	A	294	MET	0	-0.002	0.003	33.463	-0.367	-0.367	0.000	0.000	0.000	0.000
296	A	295	ASN	0	-0.051	-0.039	34.687	-0.095	-0.095	0.000	0.000	0.000	0.000
297	A	296	GLY	0	0.044	0.036	32.652	-0.180	-0.180	0.000	0.000	0.000	0.000
298	A	297	ALA	0	0.006	0.010	30.281	-0.403	-0.403	0.000	0.000	0.000	0.000
299	A	298	GLY	0	0.005	-0.002	28.958	-0.393	-0.393	0.000	0.000	0.000	0.000
300	A	299	ASP	-1	-0.824	-0.904	28.535	-10.242	-10.242	0.000	0.000	0.000	0.000
301	A	300	ALA	0	0.040	0.013	26.408	-0.488	-0.488	0.000	0.000	0.000	0.000
302	A	301	PHE	0	-0.004	0.024	24.156	-0.671	-0.671	0.000	0.000	0.000	0.000
303	A	302	MET	0	0.001	0.006	23.568	-0.611	-0.611	0.000	0.000	0.000	0.000
304	A	303	GLY	0	0.038	0.019	23.386	-0.477	-0.477	0.000	0.000	0.000	0.000
305	A	304	GLY	0	0.029	0.013	20.163	-0.718	-0.718	0.000	0.000	0.000	0.000
306	A	305	PHE	0	0.000	0.004	18.856	-1.141	-1.141	0.000	0.000	0.000	0.000
307	A	306	LEU	0	0.010	-0.008	18.874	-0.926	-0.926	0.000	0.000	0.000	0.000
308	A	307	SER	0	-0.087	-0.042	17.243	-1.008	-1.008	0.000	0.000	0.000	0.000
309	A	308	ALA	0	0.032	0.019	14.341	-1.408	-1.408	0.000	0.000	0.000	0.000
310	A	309	TYR	0	0.061	0.005	14.101	-1.428	-1.428	0.000	0.000	0.000	0.000
311	A	310	ALA	0	-0.014	0.000	15.574	-0.734	-0.734	0.000	0.000	0.000	0.000
312	A	311	VAL	0	-0.075	-0.027	10.264	-0.636	-0.636	0.000	0.000	0.000	0.000
313	A	312	GLY	0	-0.015	-0.001	10.534	-2.810	-2.810	0.000	0.000	0.000	0.000
314	A	313	LYS	1	0.866	0.937	7.594	32.155	32.155	0.000	0.000	0.000	0.000
315	A	314	ASP	-1	-0.795	-0.896	12.694	-20.260	-20.260	0.000	0.000	0.000	0.000
316	A	315	LEU	0	0.081	0.027	14.973	0.377	0.377	0.000	0.000	0.000	0.000
317	A	316	ARG	1	0.855	0.932	17.903	15.338	15.338	0.000	0.000	0.000	0.000
318	A	317	ARG	1	0.876	0.935	12.288	21.419	21.419	0.000	0.000	0.000	0.000
319	A	318	CYS	0	-0.043	-0.009	16.013	0.030	0.030	0.000	0.000	0.000	0.000
320	A	319	CYS	0	-0.029	-0.011	17.883	0.883	0.883	0.000	0.000	0.000	0.000
321	A	320	GLU	-1	-0.880	-0.936	16.865	-17.282	-17.282	0.000	0.000	0.000	0.000
322	A	321	THR	0	-0.035	-0.034	16.158	-0.017	-0.017	0.000	0.000	0.000	0.000
323	A	322	GLY	0	0.024	0.027	18.469	0.415	0.415	0.000	0.000	0.000	0.000
324	A	323	HIS	0	-0.028	-0.017	22.009	0.934	0.934	0.000	0.000	0.000	0.000
325	A	324	TYR	0	-0.032	-0.028	19.191	0.180	0.180	0.000	0.000	0.000	0.000
326	A	325	THR	0	0.037	-0.018	20.550	0.329	0.329	0.000	0.000	0.000	0.000
327	A	326	ALA	0	-0.032	-0.016	23.186	0.530	0.530	0.000	0.000	0.000	0.000
328	A	327	GLN	0	-0.015	-0.030	25.730	0.194	0.194	0.000	0.000	0.000	0.000
329	A	328	GLU	-1	-0.864	-0.898	23.391	-12.465	-12.465	0.000	0.000	0.000	0.000
330	A	329	VAL	0	-0.032	-0.021	26.365	0.335	0.335	0.000	0.000	0.000	0.000
331	A	330	ILE	0	-0.002	0.005	28.920	0.366	0.366	0.000	0.000	0.000	0.000
332	A	331	GLN	0	-0.035	-0.025	28.666	0.612	0.612	0.000	0.000	0.000	0.000
333	A	332	ARG	1	0.835	0.926	28.486	10.426	10.426	0.000	0.000	0.000	0.000
334	A	333	ASP	-1	-0.773	-0.872	32.194	-9.204	-9.204	0.000	0.000	0.000	0.000
335	A	334	GLY	0	-0.011	-0.008	35.499	0.018	0.018	0.000	0.000	0.000	0.000
336	A	335	CYS	0	-0.037	-0.027	38.198	0.023	0.023	0.000	0.000	0.000	0.000
337	A	336	SER	0	-0.028	-0.014	33.134	-0.105	-0.105	0.000	0.000	0.000	0.000
338	A	337	PHE	0	-0.021	-0.020	27.642	0.154	0.154	0.000	0.000	0.000	0.000
339	A	338	PRO	0	0.013	0.024	25.819	-0.023	-0.023	0.000	0.000	0.000	0.000
340	A	339	GLU	-1	-0.758	-0.865	24.895	-11.869	-11.869	0.000	0.000	0.000	0.000
341	A	340	LYS	1	0.753	0.857	19.983	12.144	12.144	0.000	0.000	0.000	0.000
342	A	341	PRO	0	0.020	0.007	16.692	0.273	0.273	0.000	0.000	0.000	0.000
343	A	342	SER	0	-0.059	-0.025	18.072	0.085	0.085	0.000	0.000	0.000	0.000
344	A	343	PHE	-1	-0.916	-0.941	14.115	-20.822	-20.822	0.000	0.000	0.000	0.000

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