FMO DATABASE

FMODB ID: 55Q2Z

Calculation Name: 3CX3-A-Xray547

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 3CX3

Chain ID: A

ChEMBL ID:

UniProt ID: Q8DQ09

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	264
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-3518601.108307
FMO2-HF: Nuclear repulsion	3415856.832425
FMO2-HF: Total energy	-102744.275883
FMO2-MP2: Total energy	-103047.15361

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:34:THR)

Summations of interaction energy for fragment #1(A:34:THR)

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.
-89.833	-84.062	2.188	-2.998	-4.96	0.012

Interaction energy analysis for fragmet #1(A:34:THR)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.899 / q_NPA : 0.935

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	36	LYS	1	0.869	0.918	2.675	39.935	43.774	0.663	-2.032	-2.470	0.008
4	A	37	GLY	0	0.099	0.073	2.533	-1.271	0.523	1.522	-1.283	-2.033	0.005
5	A	38	MET	0	-0.047	-0.018	3.374	0.923	0.826	0.005	0.327	-0.235	-0.001
26	A	59	ASN	0	-0.002	-0.009	4.806	-9.100	-8.961	-0.001	-0.004	-0.133	0.000
127	A	173	HIS	1	0.840	0.924	4.327	43.525	43.621	-0.001	-0.006	-0.089	0.000
6	A	39	LYS	1	0.853	0.925	6.276	22.156	22.156	0.000	0.000	0.000	0.000
7	A	40	ILE	0	-0.005	-0.004	9.235	1.096	1.096	0.000	0.000	0.000	0.000
8	A	41	VAL	0	0.003	0.011	11.959	0.486	0.486	0.000	0.000	0.000	0.000
9	A	42	THR	0	0.005	-0.006	15.725	-0.105	-0.105	0.000	0.000	0.000	0.000
10	A	43	SER	0	-0.030	-0.030	18.299	0.102	0.102	0.000	0.000	0.000	0.000
11	A	44	PHE	0	0.001	-0.016	22.145	0.202	0.202	0.000	0.000	0.000	0.000
12	A	45	TYR	0	0.081	0.035	22.050	-0.442	-0.442	0.000	0.000	0.000	0.000
13	A	46	PRO	0	0.006	0.009	22.017	-0.552	-0.552	0.000	0.000	0.000	0.000
14	A	47	ILE	0	0.032	0.022	18.638	-0.418	-0.418	0.000	0.000	0.000	0.000
15	A	48	TYR	0	-0.017	-0.003	16.262	-1.174	-1.174	0.000	0.000	0.000	0.000
16	A	49	ALA	0	0.016	0.002	17.212	-0.902	-0.902	0.000	0.000	0.000	0.000
17	A	50	MET	0	-0.022	0.012	18.206	-0.579	-0.579	0.000	0.000	0.000	0.000
18	A	51	VAL	0	0.032	0.012	13.089	-0.765	-0.765	0.000	0.000	0.000	0.000
19	A	52	LYS	1	0.908	0.971	12.783	18.193	18.193	0.000	0.000	0.000	0.000
20	A	53	GLU	-1	-0.803	-0.892	13.955	-14.927	-14.927	0.000	0.000	0.000	0.000
21	A	54	VAL	0	-0.011	-0.006	13.411	-0.540	-0.540	0.000	0.000	0.000	0.000
22	A	55	SER	0	-0.016	-0.022	9.552	-1.615	-1.615	0.000	0.000	0.000	0.000
23	A	56	GLY	0	-0.032	-0.006	10.128	-2.111	-2.111	0.000	0.000	0.000	0.000
24	A	57	ASP	-1	-0.944	-0.976	8.976	-29.199	-29.199	0.000	0.000	0.000	0.000
25	A	58	LEU	0	-0.060	-0.021	5.204	-2.856	-2.856	0.000	0.000	0.000	0.000
27	A	60	ASP	-1	-0.837	-0.894	7.042	-21.045	-21.045	0.000	0.000	0.000	0.000
28	A	61	VAL	0	-0.020	-0.006	9.271	1.237	1.237	0.000	0.000	0.000	0.000
29	A	62	ARG	1	0.831	0.895	11.866	20.942	20.942	0.000	0.000	0.000	0.000
30	A	63	MET	0	-0.002	0.015	15.492	-0.061	-0.061	0.000	0.000	0.000	0.000
31	A	64	ILE	0	-0.009	-0.015	18.959	-0.075	-0.075	0.000	0.000	0.000	0.000
32	A	65	GLN	0	-0.086	-0.046	19.491	-0.250	-0.250	0.000	0.000	0.000	0.000
33	A	66	SER	0	-0.008	0.014	23.356	0.314	0.314	0.000	0.000	0.000	0.000
34	A	67	SER	0	-0.028	-0.020	26.143	0.328	0.328	0.000	0.000	0.000	0.000
35	A	68	SER	0	0.000	-0.006	28.488	0.218	0.218	0.000	0.000	0.000	0.000
36	A	69	GLY	0	0.076	0.033	31.442	0.126	0.126	0.000	0.000	0.000	0.000
37	A	70	ILE	0	-0.058	-0.021	26.641	0.053	0.053	0.000	0.000	0.000	0.000
38	A	71	HIS	0	-0.038	-0.033	30.050	0.001	0.001	0.000	0.000	0.000	0.000
39	A	72	SER	0	-0.048	-0.020	33.244	0.082	0.082	0.000	0.000	0.000	0.000
40	A	73	PHE	0	-0.075	-0.024	26.407	0.010	0.010	0.000	0.000	0.000	0.000
41	A	74	GLU	-1	-0.856	-0.932	30.342	-9.378	-9.378	0.000	0.000	0.000	0.000
42	A	75	PRO	0	-0.083	-0.022	25.867	-0.092	-0.092	0.000	0.000	0.000	0.000
43	A	76	SER	0	0.005	-0.028	26.516	0.230	0.230	0.000	0.000	0.000	0.000
44	A	77	ALA	0	0.015	-0.020	26.321	-0.334	-0.334	0.000	0.000	0.000	0.000
45	A	78	ASN	0	-0.015	-0.008	23.123	-0.190	-0.190	0.000	0.000	0.000	0.000
46	A	79	ASP	-1	-0.740	-0.845	22.380	-12.139	-12.139	0.000	0.000	0.000	0.000
47	A	80	ILE	0	-0.005	-0.001	21.531	-0.579	-0.579	0.000	0.000	0.000	0.000
48	A	81	ALA	0	-0.035	-0.019	21.318	-0.452	-0.452	0.000	0.000	0.000	0.000
49	A	82	ALA	0	0.004	-0.004	18.096	-0.670	-0.670	0.000	0.000	0.000	0.000
50	A	83	ILE	0	0.009	0.010	16.792	-0.986	-0.986	0.000	0.000	0.000	0.000
51	A	84	TYR	0	0.012	0.000	16.685	-0.713	-0.713	0.000	0.000	0.000	0.000
52	A	85	ASP	-1	-0.844	-0.910	14.364	-18.761	-18.761	0.000	0.000	0.000	0.000
53	A	86	ALA	0	-0.013	0.013	12.366	-1.365	-1.365	0.000	0.000	0.000	0.000
54	A	87	ASP	-1	-0.873	-0.929	7.862	-27.145	-27.145	0.000	0.000	0.000	0.000
55	A	88	VAL	0	-0.014	-0.013	10.716	0.680	0.680	0.000	0.000	0.000	0.000
56	A	89	PHE	0	0.005	-0.004	13.348	0.040	0.040	0.000	0.000	0.000	0.000
57	A	90	VAL	0	0.012	0.017	15.242	0.319	0.319	0.000	0.000	0.000	0.000
58	A	91	TYR	0	-0.027	-0.026	18.043	0.128	0.128	0.000	0.000	0.000	0.000
59	A	92	HIS	1	0.802	0.874	21.804	10.909	10.909	0.000	0.000	0.000	0.000
60	A	93	SER	0	0.007	0.016	24.443	0.132	0.132	0.000	0.000	0.000	0.000
61	A	94	HIS	1	0.850	0.910	27.187	10.132	10.132	0.000	0.000	0.000	0.000
62	A	95	THR	0	-0.059	-0.035	29.277	0.289	0.289	0.000	0.000	0.000	0.000
63	A	96	LEU	0	-0.026	-0.006	28.178	0.216	0.216	0.000	0.000	0.000	0.000
64	A	97	GLU	-1	-0.689	-0.823	24.855	-11.437	-11.437	0.000	0.000	0.000	0.000
65	A	98	SER	0	0.004	0.007	28.234	0.006	0.006	0.000	0.000	0.000	0.000
66	A	99	TRP	0	-0.032	-0.004	24.225	0.042	0.042	0.000	0.000	0.000	0.000
67	A	100	ALA	0	0.022	-0.014	24.575	-0.285	-0.285	0.000	0.000	0.000	0.000
68	A	101	GLY	0	0.051	0.039	25.297	-0.232	-0.232	0.000	0.000	0.000	0.000
69	A	102	SER	0	-0.018	-0.028	27.996	0.195	0.195	0.000	0.000	0.000	0.000
70	A	103	LEU	0	-0.039	0.002	21.718	0.008	0.008	0.000	0.000	0.000	0.000
71	A	104	ASP	-1	-0.867	-0.944	24.627	-11.134	-11.134	0.000	0.000	0.000	0.000
72	A	105	PRO	0	0.018	-0.010	19.221	0.044	0.044	0.000	0.000	0.000	0.000
73	A	106	ASN	0	-0.038	-0.005	20.910	-0.472	-0.472	0.000	0.000	0.000	0.000
74	A	107	LEU	0	0.035	0.028	23.051	0.435	0.435	0.000	0.000	0.000	0.000
75	A	108	LYS	1	0.830	0.919	23.050	11.395	11.395	0.000	0.000	0.000	0.000
76	A	109	LYS	1	0.946	0.979	19.920	13.217	13.217	0.000	0.000	0.000	0.000
77	A	110	SER	0	-0.054	-0.032	17.324	-0.646	-0.646	0.000	0.000	0.000	0.000
78	A	111	LYS	1	0.852	0.903	12.581	19.211	19.211	0.000	0.000	0.000	0.000
79	A	112	VAL	0	-0.037	0.010	14.378	-1.011	-1.011	0.000	0.000	0.000	0.000
80	A	113	LYS	1	0.868	0.921	11.518	22.010	22.010	0.000	0.000	0.000	0.000
81	A	114	VAL	0	0.000	0.000	15.966	-0.389	-0.389	0.000	0.000	0.000	0.000
82	A	115	LEU	0	-0.015	-0.010	14.694	0.259	0.259	0.000	0.000	0.000	0.000
83	A	116	GLU	-1	-0.743	-0.840	19.117	-10.825	-10.825	0.000	0.000	0.000	0.000
84	A	117	ALA	0	0.021	-0.003	20.523	-0.109	-0.109	0.000	0.000	0.000	0.000
85	A	118	SER	0	-0.007	-0.042	21.775	0.210	0.210	0.000	0.000	0.000	0.000
86	A	119	GLU	-1	-0.872	-0.914	23.835	-11.797	-11.797	0.000	0.000	0.000	0.000
87	A	120	GLY	0	-0.027	-0.016	25.932	-0.112	-0.112	0.000	0.000	0.000	0.000
88	A	121	MET	0	-0.057	-0.003	27.164	0.146	0.146	0.000	0.000	0.000	0.000
89	A	122	THR	0	-0.051	-0.044	29.872	0.183	0.183	0.000	0.000	0.000	0.000
90	A	123	LEU	0	-0.022	0.014	30.531	0.095	0.095	0.000	0.000	0.000	0.000
91	A	124	GLU	-1	-0.810	-0.861	34.286	-7.595	-7.595	0.000	0.000	0.000	0.000
92	A	125	ARG	0	-0.018	-0.026	37.813	-0.049	-0.049	0.000	0.000	0.000	0.000
93	A	126	VAL	0	-0.031	-0.028	39.575	0.045	0.045	0.000	0.000	0.000	0.000
94	A	127	PRO	0	-0.051	-0.036	41.729	0.097	0.097	0.000	0.000	0.000	0.000
95	A	128	GLY	-1	-0.929	-0.939	45.010	-6.334	-6.334	0.000	0.000	0.000	0.000
96	A	142	THR	0	-0.018	-0.015	41.256	0.029	0.029	0.000	0.000	0.000	0.000
97	A	143	LEU	0	0.004	0.007	38.262	-0.120	-0.120	0.000	0.000	0.000	0.000
98	A	144	TYR	0	-0.006	0.000	35.523	0.124	0.124	0.000	0.000	0.000	0.000
99	A	145	ASP	-1	-0.760	-0.868	35.530	-8.454	-8.454	0.000	0.000	0.000	0.000
100	A	146	PRO	0	0.050	0.042	31.001	-0.164	-0.164	0.000	0.000	0.000	0.000
101	A	147	HIS	0	-0.017	-0.010	30.745	-0.459	-0.459	0.000	0.000	0.000	0.000
102	A	148	THR	0	-0.017	-0.030	28.394	0.016	0.016	0.000	0.000	0.000	0.000
103	A	149	TRP	0	0.003	-0.004	26.920	-0.051	-0.051	0.000	0.000	0.000	0.000
104	A	150	LEU	0	-0.002	0.016	28.540	-0.162	-0.162	0.000	0.000	0.000	0.000
105	A	151	ASP	-1	-0.794	-0.878	31.629	-8.906	-8.906	0.000	0.000	0.000	0.000
106	A	152	PRO	0	0.026	-0.008	29.542	-0.332	-0.332	0.000	0.000	0.000	0.000
107	A	153	GLU	-1	-0.891	-0.937	28.738	-9.427	-9.427	0.000	0.000	0.000	0.000
108	A	154	LYS	1	0.932	0.976	28.761	8.957	8.957	0.000	0.000	0.000	0.000
109	A	155	ALA	0	0.016	0.010	25.843	-0.365	-0.365	0.000	0.000	0.000	0.000
110	A	156	GLY	0	-0.013	-0.017	24.472	-0.560	-0.560	0.000	0.000	0.000	0.000
111	A	157	GLU	-1	-0.909	-0.967	24.118	-10.516	-10.516	0.000	0.000	0.000	0.000
112	A	158	GLU	-1	-0.753	-0.881	22.719	-12.129	-12.129	0.000	0.000	0.000	0.000
113	A	159	ALA	0	-0.012	-0.012	20.297	-0.629	-0.629	0.000	0.000	0.000	0.000
114	A	160	GLN	0	-0.059	-0.041	19.330	-1.149	-1.149	0.000	0.000	0.000	0.000
115	A	161	ILE	0	0.007	0.025	19.862	-0.633	-0.633	0.000	0.000	0.000	0.000
116	A	162	ILE	0	-0.017	-0.014	15.966	-0.604	-0.604	0.000	0.000	0.000	0.000
117	A	163	ALA	0	-0.019	-0.012	15.282	-1.073	-1.073	0.000	0.000	0.000	0.000
118	A	164	ASP	-1	-0.833	-0.908	15.367	-15.388	-15.388	0.000	0.000	0.000	0.000
119	A	165	LYS	1	0.814	0.895	16.796	13.083	13.083	0.000	0.000	0.000	0.000
120	A	166	LEU	0	-0.022	-0.019	11.290	-0.701	-0.701	0.000	0.000	0.000	0.000
121	A	167	SER	0	-0.056	-0.032	11.661	-1.600	-1.600	0.000	0.000	0.000	0.000
122	A	168	GLU	-1	-0.946	-0.959	13.535	-17.668	-17.668	0.000	0.000	0.000	0.000
123	A	169	VAL	0	-0.044	-0.026	10.492	-0.878	-0.878	0.000	0.000	0.000	0.000
124	A	170	ASP	-1	-0.843	-0.916	6.532	-39.417	-39.417	0.000	0.000	0.000	0.000
125	A	171	SER	0	0.009	0.014	9.299	-0.649	-0.649	0.000	0.000	0.000	0.000
126	A	172	GLU	-1	-0.958	-0.979	7.484	-32.356	-32.356	0.000	0.000	0.000	0.000
128	A	174	LYS	1	0.983	0.989	9.169	19.485	19.485	0.000	0.000	0.000	0.000
129	A	175	GLU	-1	-0.890	-0.943	12.760	-19.325	-19.325	0.000	0.000	0.000	0.000
130	A	176	THR	0	-0.032	-0.016	10.067	0.492	0.492	0.000	0.000	0.000	0.000
131	A	177	TYR	0	-0.009	-0.023	7.517	1.739	1.739	0.000	0.000	0.000	0.000
132	A	178	GLN	0	0.042	0.005	13.710	0.524	0.524	0.000	0.000	0.000	0.000
133	A	179	LYS	1	0.849	0.934	15.975	17.048	17.048	0.000	0.000	0.000	0.000
134	A	180	ASN	0	0.006	-0.001	13.185	1.604	1.604	0.000	0.000	0.000	0.000
135	A	181	ALA	0	0.065	0.036	17.061	0.879	0.879	0.000	0.000	0.000	0.000
136	A	182	GLN	0	-0.057	-0.029	19.243	1.364	1.364	0.000	0.000	0.000	0.000
137	A	183	ALA	0	-0.025	-0.012	20.082	0.744	0.744	0.000	0.000	0.000	0.000
138	A	184	PHE	0	-0.013	-0.019	20.530	0.677	0.677	0.000	0.000	0.000	0.000
139	A	185	ILE	0	0.055	0.025	22.513	0.594	0.594	0.000	0.000	0.000	0.000
140	A	186	LYS	1	0.831	0.919	25.146	12.105	12.105	0.000	0.000	0.000	0.000
141	A	187	LYS	1	0.890	0.954	21.505	13.900	13.900	0.000	0.000	0.000	0.000
142	A	188	ALA	0	0.046	0.033	26.606	0.364	0.364	0.000	0.000	0.000	0.000
143	A	189	GLN	0	0.020	0.010	28.432	0.273	0.273	0.000	0.000	0.000	0.000
144	A	190	GLU	-1	-0.917	-0.956	29.172	-10.108	-10.108	0.000	0.000	0.000	0.000
145	A	191	LEU	0	0.010	0.017	30.376	0.366	0.366	0.000	0.000	0.000	0.000
146	A	192	THR	0	0.012	-0.006	32.434	0.348	0.348	0.000	0.000	0.000	0.000
147	A	193	LYS	1	0.909	0.948	34.618	9.163	9.163	0.000	0.000	0.000	0.000
148	A	194	LYS	1	0.855	0.942	34.792	8.955	8.955	0.000	0.000	0.000	0.000
149	A	195	PHE	0	0.022	-0.007	35.657	0.233	0.233	0.000	0.000	0.000	0.000
150	A	196	GLN	0	0.054	0.038	38.691	0.239	0.239	0.000	0.000	0.000	0.000
151	A	197	PRO	0	0.014	0.001	40.683	0.188	0.188	0.000	0.000	0.000	0.000
152	A	198	LYS	1	0.794	0.915	38.874	8.094	8.094	0.000	0.000	0.000	0.000
153	A	199	PHE	0	0.078	0.033	38.620	0.122	0.122	0.000	0.000	0.000	0.000
154	A	200	GLU	-1	-0.927	-0.950	44.177	-6.669	-6.669	0.000	0.000	0.000	0.000
155	A	201	LYS	1	0.847	0.919	46.069	6.882	6.882	0.000	0.000	0.000	0.000
156	A	202	ALA	0	-0.014	-0.001	47.781	0.168	0.168	0.000	0.000	0.000	0.000
157	A	203	THR	0	-0.046	-0.034	48.597	0.003	0.003	0.000	0.000	0.000	0.000
158	A	204	GLN	0	-0.047	-0.044	51.194	0.147	0.147	0.000	0.000	0.000	0.000
159	A	205	LYS	1	0.963	1.002	47.614	6.053	6.053	0.000	0.000	0.000	0.000
160	A	206	THR	0	-0.037	-0.030	46.666	-0.053	-0.053	0.000	0.000	0.000	0.000
161	A	207	PHE	0	0.026	0.019	40.392	0.046	0.046	0.000	0.000	0.000	0.000
162	A	208	VAL	0	0.004	-0.007	45.324	0.031	0.031	0.000	0.000	0.000	0.000
163	A	209	THR	0	-0.009	-0.008	40.382	-0.004	-0.004	0.000	0.000	0.000	0.000
164	A	210	GLN	0	0.038	0.023	39.730	0.168	0.168	0.000	0.000	0.000	0.000
165	A	211	HIS	1	0.788	0.904	34.813	8.535	8.535	0.000	0.000	0.000	0.000
166	A	212	THR	0	-0.026	-0.029	39.745	0.006	0.006	0.000	0.000	0.000	0.000
167	A	213	ALA	0	0.035	0.018	35.004	-0.117	-0.117	0.000	0.000	0.000	0.000
168	A	214	PHE	0	0.040	-0.005	35.585	-0.164	-0.164	0.000	0.000	0.000	0.000
169	A	215	SER	0	-0.028	-0.023	37.657	0.167	0.167	0.000	0.000	0.000	0.000
170	A	216	TYR	0	-0.004	-0.023	34.490	0.092	0.092	0.000	0.000	0.000	0.000
171	A	217	LEU	0	-0.011	0.006	34.618	0.068	0.068	0.000	0.000	0.000	0.000
172	A	218	ALA	0	-0.003	-0.021	36.690	0.100	0.100	0.000	0.000	0.000	0.000
173	A	219	LYS	1	0.850	0.905	39.478	7.676	7.676	0.000	0.000	0.000	0.000
174	A	220	ARG	1	0.772	0.881	34.214	8.985	8.985	0.000	0.000	0.000	0.000
175	A	221	PHE	0	-0.033	-0.022	35.537	-0.031	-0.031	0.000	0.000	0.000	0.000
176	A	222	GLY	0	0.026	0.022	41.013	0.136	0.136	0.000	0.000	0.000	0.000
177	A	223	LEU	0	-0.048	0.002	41.453	0.189	0.189	0.000	0.000	0.000	0.000
178	A	224	ASN	0	0.003	0.012	44.224	-0.003	-0.003	0.000	0.000	0.000	0.000
179	A	225	GLN	0	0.009	0.003	40.983	0.014	0.014	0.000	0.000	0.000	0.000
180	A	226	LEU	0	-0.018	-0.008	44.305	0.074	0.074	0.000	0.000	0.000	0.000
181	A	227	GLY	0	0.033	0.031	42.871	-0.040	-0.040	0.000	0.000	0.000	0.000
182	A	228	ILE	0	-0.054	-0.032	43.582	0.179	0.179	0.000	0.000	0.000	0.000
183	A	229	ALA	0	0.031	0.026	41.898	0.119	0.119	0.000	0.000	0.000	0.000
184	A	230	GLY	0	0.010	0.004	42.178	-0.045	-0.045	0.000	0.000	0.000	0.000
185	A	231	ILE	0	-0.009	-0.008	36.540	-0.092	-0.092	0.000	0.000	0.000	0.000
186	A	232	SER	0	0.045	0.022	36.717	-0.217	-0.217	0.000	0.000	0.000	0.000
187	A	233	PRO	0	-0.014	-0.027	36.277	0.214	0.214	0.000	0.000	0.000	0.000
188	A	234	GLU	-1	-0.815	-0.906	38.151	-7.674	-7.674	0.000	0.000	0.000	0.000
189	A	235	GLN	0	-0.083	-0.024	40.383	0.053	0.053	0.000	0.000	0.000	0.000
190	A	236	GLU	-1	-0.801	-0.927	43.286	-6.853	-6.853	0.000	0.000	0.000	0.000
191	A	237	PRO	0	-0.048	-0.035	45.757	0.122	0.122	0.000	0.000	0.000	0.000
192	A	238	SER	0	0.012	0.009	49.188	0.065	0.065	0.000	0.000	0.000	0.000
193	A	239	PRO	0	-0.037	-0.002	52.357	0.043	0.043	0.000	0.000	0.000	0.000
194	A	240	ARG	1	1.001	0.994	54.321	5.392	5.392	0.000	0.000	0.000	0.000
195	A	241	GLN	0	0.097	0.049	48.576	0.091	0.091	0.000	0.000	0.000	0.000
196	A	242	LEU	0	0.021	0.009	50.813	-0.035	-0.035	0.000	0.000	0.000	0.000
197	A	243	THR	0	-0.034	0.008	53.276	0.008	0.008	0.000	0.000	0.000	0.000
198	A	244	GLU	-1	-0.891	-0.955	53.813	-5.708	-5.708	0.000	0.000	0.000	0.000
199	A	245	ILE	0	0.010	-0.005	49.375	0.008	0.008	0.000	0.000	0.000	0.000
200	A	246	GLN	0	0.000	-0.006	52.456	0.040	0.040	0.000	0.000	0.000	0.000
201	A	247	GLU	-1	-0.911	-0.961	54.922	-5.192	-5.192	0.000	0.000	0.000	0.000
202	A	248	PHE	0	-0.004	0.017	49.044	0.050	0.050	0.000	0.000	0.000	0.000
203	A	249	VAL	0	0.006	0.004	51.038	-0.006	-0.006	0.000	0.000	0.000	0.000
204	A	250	LYS	1	0.931	0.968	53.444	5.274	5.274	0.000	0.000	0.000	0.000
205	A	251	THR	0	-0.067	-0.053	56.492	0.098	0.098	0.000	0.000	0.000	0.000
206	A	252	TYR	0	-0.069	-0.043	52.633	0.053	0.053	0.000	0.000	0.000	0.000
207	A	253	LYS	1	0.838	0.926	53.828	5.572	5.572	0.000	0.000	0.000	0.000
208	A	254	VAL	0	0.003	0.009	48.806	-0.025	-0.025	0.000	0.000	0.000	0.000
209	A	255	LYS	1	0.961	0.970	51.014	5.959	5.959	0.000	0.000	0.000	0.000
210	A	256	THR	0	-0.043	-0.020	45.927	0.016	0.016	0.000	0.000	0.000	0.000
211	A	257	ILE	0	-0.024	0.018	46.548	-0.050	-0.050	0.000	0.000	0.000	0.000
212	A	258	PHE	0	0.032	-0.002	41.190	-0.024	-0.024	0.000	0.000	0.000	0.000
213	A	259	THR	0	0.030	0.009	41.550	-0.047	-0.047	0.000	0.000	0.000	0.000
214	A	260	GLU	-1	-0.808	-0.874	36.389	-8.478	-8.478	0.000	0.000	0.000	0.000
215	A	261	SER	0	0.004	-0.003	35.256	0.213	0.213	0.000	0.000	0.000	0.000
216	A	262	ASN	0	-0.008	-0.026	33.429	0.017	0.017	0.000	0.000	0.000	0.000
217	A	263	ALA	0	0.054	0.031	36.893	0.150	0.150	0.000	0.000	0.000	0.000
218	A	264	SER	0	-0.028	-0.004	39.153	0.174	0.174	0.000	0.000	0.000	0.000
219	A	265	SER	0	0.075	0.025	41.235	0.016	0.016	0.000	0.000	0.000	0.000
220	A	266	LYS	1	0.904	0.937	43.751	6.834	6.834	0.000	0.000	0.000	0.000
221	A	267	VAL	0	-0.015	0.029	46.104	0.163	0.163	0.000	0.000	0.000	0.000
222	A	268	ALA	0	0.076	0.046	45.145	0.103	0.103	0.000	0.000	0.000	0.000
223	A	269	GLU	-1	-0.855	-0.935	45.790	-6.670	-6.670	0.000	0.000	0.000	0.000
224	A	270	THR	0	-0.154	-0.111	48.507	0.141	0.141	0.000	0.000	0.000	0.000
225	A	271	LEU	0	0.044	0.040	49.039	0.109	0.109	0.000	0.000	0.000	0.000
226	A	272	VAL	0	0.027	0.025	49.749	0.097	0.097	0.000	0.000	0.000	0.000
227	A	273	LYS	1	0.821	0.920	50.303	6.232	6.232	0.000	0.000	0.000	0.000
228	A	274	SER	0	0.001	-0.010	54.622	0.065	0.065	0.000	0.000	0.000	0.000
229	A	275	THR	0	-0.031	-0.004	56.727	0.089	0.089	0.000	0.000	0.000	0.000
230	A	276	GLY	0	-0.003	0.001	55.603	-0.090	-0.090	0.000	0.000	0.000	0.000
231	A	277	VAL	0	-0.033	-0.034	54.060	0.043	0.043	0.000	0.000	0.000	0.000
232	A	278	GLY	0	0.024	0.023	50.858	-0.049	-0.049	0.000	0.000	0.000	0.000
233	A	279	LEU	0	-0.014	-0.024	45.079	0.004	0.004	0.000	0.000	0.000	0.000
234	A	280	LYS	0	0.002	0.020	42.859	0.019	0.019	0.000	0.000	0.000	0.000
235	A	281	THR	0	-0.072	-0.036	38.467	-0.067	-0.067	0.000	0.000	0.000	0.000
236	A	282	LEU	0	0.021	-0.001	36.753	-0.053	-0.053	0.000	0.000	0.000	0.000
237	A	283	ASN	0	0.023	0.008	31.291	-0.003	-0.003	0.000	0.000	0.000	0.000
238	A	284	PRO	0	-0.003	0.007	33.216	-0.113	-0.113	0.000	0.000	0.000	0.000
239	A	285	LEU	0	-0.024	-0.016	27.918	-0.238	-0.238	0.000	0.000	0.000	0.000
240	A	286	GLU	-1	-0.794	-0.899	27.716	-9.488	-9.488	0.000	0.000	0.000	0.000
241	A	287	SER	0	0.016	-0.016	27.653	-0.337	-0.337	0.000	0.000	0.000	0.000
242	A	288	ASP	-1	-0.843	-0.914	24.433	-11.855	-11.855	0.000	0.000	0.000	0.000
243	A	289	PRO	0	-0.059	-0.038	26.524	0.193	0.193	0.000	0.000	0.000	0.000
244	A	290	GLN	0	-0.100	-0.066	22.042	0.032	0.032	0.000	0.000	0.000	0.000
245	A	291	ASN	0	-0.023	0.001	25.805	-0.154	-0.154	0.000	0.000	0.000	0.000
246	A	292	ASP	-1	-0.887	-0.946	23.426	-12.230	-12.230	0.000	0.000	0.000	0.000
247	A	293	LYS	1	0.799	0.928	22.908	9.617	9.617	0.000	0.000	0.000	0.000
248	A	294	THR	0	-0.012	-0.027	21.441	-0.433	-0.433	0.000	0.000	0.000	0.000
249	A	295	TYR	0	-0.001	-0.034	22.462	0.540	0.540	0.000	0.000	0.000	0.000
250	A	296	LEU	0	-0.025	-0.026	24.192	0.496	0.496	0.000	0.000	0.000	0.000
251	A	297	GLU	-1	-0.868	-0.921	25.587	-11.438	-11.438	0.000	0.000	0.000	0.000
252	A	298	ASN	0	0.022	0.012	25.771	0.728	0.728	0.000	0.000	0.000	0.000
253	A	299	LEU	0	-0.013	0.009	28.694	0.378	0.378	0.000	0.000	0.000	0.000
254	A	300	GLU	-1	-0.833	-0.945	30.538	-8.970	-8.970	0.000	0.000	0.000	0.000
255	A	301	GLU	-1	-0.922	-0.945	31.929	-9.111	-9.111	0.000	0.000	0.000	0.000
256	A	302	ASN	0	0.030	-0.004	32.288	0.520	0.520	0.000	0.000	0.000	0.000
257	A	303	MET	0	-0.004	-0.001	33.997	0.163	0.163	0.000	0.000	0.000	0.000
258	A	304	SER	0	-0.056	-0.044	36.080	0.271	0.271	0.000	0.000	0.000	0.000
259	A	305	ILE	0	-0.004	0.007	36.926	0.234	0.234	0.000	0.000	0.000	0.000
260	A	306	LEU	0	-0.043	-0.020	39.230	0.203	0.203	0.000	0.000	0.000	0.000
261	A	307	ALA	0	-0.041	-0.029	40.665	0.178	0.178	0.000	0.000	0.000	0.000
262	A	308	GLU	-1	-0.992	-0.985	42.416	-7.111	-7.111	0.000	0.000	0.000	0.000
263	A	309	GLU	0	-0.048	-0.030	44.270	0.160	0.160	0.000	0.000	0.000	0.000
264	A	310	LEU	-1	-0.935	-0.929	45.005	-6.244	-6.244	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:34:THR)