FMO DATABASE

FMODB ID: QLJ2Y

Calculation Name: 3NK6-A-Xray547

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 3NK6

Chain ID: A

ChEMBL ID:

UniProt ID: P52391

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	273
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-3300606.013611
FMO2-HF: Nuclear repulsion	3199381.701995
FMO2-HF: Total energy	-101224.311616
FMO2-MP2: Total energy	-101521.860938

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:2:THR)

Summations of interaction energy for fragment #1(A:2: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.
-38.219	-34.766	0.364	-1.396	-2.42	0.003

Interaction energy analysis for fragmet #1(A:2:THR)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.857 / q_NPA : 0.899

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	4	PRO	0	0.023	0.014	2.869	2.797	6.200	0.365	-1.385	-2.382	0.003
4	A	5	ALA	0	0.041	0.023	4.618	3.600	3.650	-0.001	-0.011	-0.038	0.000
5	A	6	ILE	0	0.041	0.009	8.289	1.176	1.176	0.000	0.000	0.000	0.000
6	A	7	ILE	0	-0.018	0.002	10.523	1.209	1.209	0.000	0.000	0.000	0.000
7	A	8	THR	0	-0.063	-0.025	9.287	1.801	1.801	0.000	0.000	0.000	0.000
8	A	9	ASN	0	0.001	0.000	10.996	-1.155	-1.155	0.000	0.000	0.000	0.000
9	A	10	ALA	0	0.022	-0.004	7.817	0.222	0.222	0.000	0.000	0.000	0.000
10	A	11	SER	0	-0.017	0.001	9.691	-0.717	-0.717	0.000	0.000	0.000	0.000
11	A	12	ASP	-1	-0.792	-0.905	12.451	-18.312	-18.312	0.000	0.000	0.000	0.000
12	A	13	PRO	0	-0.084	-0.037	15.978	1.052	1.052	0.000	0.000	0.000	0.000
13	A	14	ALA	0	-0.024	-0.030	16.378	-0.858	-0.858	0.000	0.000	0.000	0.000
14	A	15	VAL	0	-0.004	-0.007	18.383	0.612	0.612	0.000	0.000	0.000	0.000
15	A	16	GLN	0	0.079	0.041	14.236	1.090	1.090	0.000	0.000	0.000	0.000
16	A	17	ARG	1	0.996	1.008	19.273	13.235	13.235	0.000	0.000	0.000	0.000
17	A	18	ILE	0	-0.059	-0.027	22.118	0.613	0.613	0.000	0.000	0.000	0.000
18	A	19	ILE	0	0.030	0.015	20.089	0.440	0.440	0.000	0.000	0.000	0.000
19	A	20	ASP	-1	-0.860	-0.940	21.339	-13.229	-13.229	0.000	0.000	0.000	0.000
20	A	21	VAL	0	-0.024	-0.026	24.227	0.437	0.437	0.000	0.000	0.000	0.000
21	A	22	THR	0	-0.093	-0.046	26.863	0.459	0.459	0.000	0.000	0.000	0.000
22	A	23	LYS	0	-0.024	-0.002	22.106	0.251	0.251	0.000	0.000	0.000	0.000
23	A	24	HIS	-1	-0.971	-0.984	27.859	-10.294	-10.294	0.000	0.000	0.000	0.000
24	A	25	SER	0	0.013	0.018	30.204	0.217	0.217	0.000	0.000	0.000	0.000
25	A	26	ARG	1	0.856	0.925	32.469	8.613	8.613	0.000	0.000	0.000	0.000
26	A	27	ALA	0	0.064	0.051	31.566	-0.078	-0.078	0.000	0.000	0.000	0.000
27	A	28	SER	0	0.016	0.005	29.051	0.370	0.370	0.000	0.000	0.000	0.000
28	A	29	ILE	0	-0.018	-0.018	30.997	0.041	0.041	0.000	0.000	0.000	0.000
29	A	30	LYS	1	0.933	0.975	33.882	7.962	7.962	0.000	0.000	0.000	0.000
30	A	31	THR	0	-0.034	-0.025	30.704	0.017	0.017	0.000	0.000	0.000	0.000
31	A	32	THR	0	0.055	0.030	30.708	0.077	0.077	0.000	0.000	0.000	0.000
32	A	33	LEU	0	-0.007	0.002	25.301	-0.213	-0.213	0.000	0.000	0.000	0.000
33	A	34	ILE	0	-0.040	-0.025	28.277	0.380	0.380	0.000	0.000	0.000	0.000
34	A	35	GLU	-1	-0.733	-0.872	26.418	-11.529	-11.529	0.000	0.000	0.000	0.000
35	A	36	ASP	-1	-0.850	-0.938	25.519	-11.146	-11.146	0.000	0.000	0.000	0.000
36	A	37	THR	0	-0.008	-0.016	25.394	0.003	0.003	0.000	0.000	0.000	0.000
37	A	38	GLU	-1	-0.875	-0.942	27.155	-10.069	-10.069	0.000	0.000	0.000	0.000
38	A	39	PRO	0	-0.007	0.004	29.638	0.305	0.305	0.000	0.000	0.000	0.000
39	A	40	LEU	0	-0.014	0.012	25.402	0.230	0.230	0.000	0.000	0.000	0.000
40	A	41	MET	0	-0.001	0.002	29.376	0.156	0.156	0.000	0.000	0.000	0.000
41	A	42	GLU	-1	-0.732	-0.791	31.650	-7.788	-7.788	0.000	0.000	0.000	0.000
42	A	43	CYS	0	-0.038	-0.003	32.662	0.260	0.260	0.000	0.000	0.000	0.000
43	A	44	ILE	0	0.008	0.001	29.056	0.214	0.214	0.000	0.000	0.000	0.000
44	A	45	ARG	1	0.776	0.857	33.757	8.086	8.086	0.000	0.000	0.000	0.000
45	A	46	ALA	0	-0.042	-0.017	36.733	0.232	0.232	0.000	0.000	0.000	0.000
46	A	47	GLY	0	0.008	0.018	37.185	0.178	0.178	0.000	0.000	0.000	0.000
47	A	48	VAL	0	-0.041	-0.024	33.753	0.038	0.038	0.000	0.000	0.000	0.000
48	A	49	GLN	0	-0.051	-0.020	34.207	-0.354	-0.354	0.000	0.000	0.000	0.000
49	A	50	PHE	0	0.046	0.016	28.144	-0.031	-0.031	0.000	0.000	0.000	0.000
50	A	51	ILE	0	-0.084	-0.038	26.684	0.234	0.234	0.000	0.000	0.000	0.000
51	A	52	GLU	-1	-0.772	-0.838	21.302	-14.374	-14.374	0.000	0.000	0.000	0.000
52	A	53	VAL	0	0.011	0.003	22.417	0.233	0.233	0.000	0.000	0.000	0.000
53	A	54	TYR	0	-0.042	-0.052	18.743	-0.467	-0.467	0.000	0.000	0.000	0.000
54	A	55	GLY	0	0.049	0.019	17.591	0.569	0.569	0.000	0.000	0.000	0.000
55	A	56	SER	0	-0.009	-0.004	14.915	-0.463	-0.463	0.000	0.000	0.000	0.000
56	A	57	SER	0	0.001	-0.002	9.163	0.765	0.765	0.000	0.000	0.000	0.000
57	A	58	GLY	0	-0.012	-0.009	10.916	0.326	0.326	0.000	0.000	0.000	0.000
58	A	59	THR	0	-0.012	-0.003	11.478	0.675	0.675	0.000	0.000	0.000	0.000
59	A	60	PRO	0	-0.030	-0.017	15.354	-0.132	-0.132	0.000	0.000	0.000	0.000
60	A	61	LEU	0	0.018	0.013	17.775	0.468	0.468	0.000	0.000	0.000	0.000
61	A	62	ASP	-1	-0.828	-0.917	20.063	-11.332	-11.332	0.000	0.000	0.000	0.000
62	A	63	PRO	0	0.014	-0.012	23.623	0.082	0.082	0.000	0.000	0.000	0.000
63	A	64	ALA	0	0.037	0.026	25.189	0.163	0.163	0.000	0.000	0.000	0.000
64	A	65	LEU	0	0.030	0.012	24.449	0.231	0.231	0.000	0.000	0.000	0.000
65	A	66	LEU	0	-0.039	-0.027	20.565	-0.045	-0.045	0.000	0.000	0.000	0.000
66	A	67	ASP	-1	-0.923	-0.948	24.812	-10.319	-10.319	0.000	0.000	0.000	0.000
67	A	68	LEU	0	0.024	0.011	28.184	0.200	0.200	0.000	0.000	0.000	0.000
68	A	69	CYS	0	-0.096	-0.068	25.723	0.208	0.208	0.000	0.000	0.000	0.000
69	A	70	ARG	1	0.901	0.973	23.963	11.613	11.613	0.000	0.000	0.000	0.000
70	A	71	GLN	0	-0.026	-0.019	28.279	0.124	0.124	0.000	0.000	0.000	0.000
71	A	72	ARG	1	0.839	0.922	31.046	9.189	9.189	0.000	0.000	0.000	0.000
72	A	73	GLU	-1	-0.884	-0.936	29.972	-10.362	-10.362	0.000	0.000	0.000	0.000
73	A	74	ILE	0	-0.059	-0.028	26.158	0.037	0.037	0.000	0.000	0.000	0.000
74	A	75	PRO	0	-0.003	0.003	23.702	-0.398	-0.398	0.000	0.000	0.000	0.000
75	A	76	VAL	0	0.034	0.013	19.687	0.014	0.014	0.000	0.000	0.000	0.000
76	A	77	ARG	1	0.791	0.863	16.854	15.280	15.280	0.000	0.000	0.000	0.000
77	A	78	LEU	0	-0.010	0.007	12.686	0.252	0.252	0.000	0.000	0.000	0.000
78	A	79	ILE	0	0.008	0.013	13.744	-0.556	-0.556	0.000	0.000	0.000	0.000
79	A	80	ASP	-1	-0.764	-0.870	8.263	-30.456	-30.456	0.000	0.000	0.000	0.000
80	A	81	VAL	0	0.002	-0.004	10.001	1.788	1.788	0.000	0.000	0.000	0.000
81	A	82	SER	0	-0.093	-0.065	9.450	1.911	1.911	0.000	0.000	0.000	0.000
82	A	83	ILE	0	0.018	0.024	10.921	1.254	1.254	0.000	0.000	0.000	0.000
83	A	84	VAL	0	0.009	0.005	13.935	1.308	1.308	0.000	0.000	0.000	0.000
84	A	85	ASN	0	0.006	0.000	14.838	1.648	1.648	0.000	0.000	0.000	0.000
85	A	86	GLN	0	-0.034	-0.013	15.990	0.891	0.891	0.000	0.000	0.000	0.000
86	A	87	LEU	0	0.067	0.010	17.629	0.767	0.767	0.000	0.000	0.000	0.000
87	A	88	PHE	0	-0.013	0.016	19.773	0.719	0.719	0.000	0.000	0.000	0.000
88	A	89	LYS	1	0.818	0.894	18.570	15.137	15.137	0.000	0.000	0.000	0.000
89	A	90	ALA	0	-0.032	-0.003	23.489	0.506	0.506	0.000	0.000	0.000	0.000
90	A	91	GLU	0	-0.038	-0.033	25.292	0.202	0.202	0.000	0.000	0.000	0.000
91	A	92	ARG	0	0.023	0.016	21.672	0.113	0.113	0.000	0.000	0.000	0.000
92	A	93	LYS	0	-0.045	-0.030	21.762	-0.536	-0.536	0.000	0.000	0.000	0.000
93	A	94	ALA	0	0.040	0.055	23.043	-0.104	-0.104	0.000	0.000	0.000	0.000
94	A	95	LYS	1	0.808	0.882	17.475	14.935	14.935	0.000	0.000	0.000	0.000
95	A	96	VAL	0	-0.019	-0.009	19.201	-0.828	-0.828	0.000	0.000	0.000	0.000
96	A	97	PHE	0	0.053	0.022	19.434	0.489	0.489	0.000	0.000	0.000	0.000
97	A	98	GLY	0	0.028	0.011	23.414	-0.416	-0.416	0.000	0.000	0.000	0.000
98	A	99	ILE	0	0.014	0.027	25.068	0.346	0.346	0.000	0.000	0.000	0.000
99	A	100	ALA	0	0.018	0.008	27.434	0.087	0.087	0.000	0.000	0.000	0.000
100	A	101	ARG	1	0.910	0.943	31.146	9.390	9.390	0.000	0.000	0.000	0.000
101	A	102	VAL	0	-0.006	-0.002	34.257	0.086	0.086	0.000	0.000	0.000	0.000
102	A	103	PRO	0	-0.010	-0.002	36.873	0.115	0.115	0.000	0.000	0.000	0.000
103	A	104	ARG	1	0.927	0.959	40.004	7.036	7.036	0.000	0.000	0.000	0.000
104	A	105	PRO	0	-0.029	-0.010	43.296	0.005	0.005	0.000	0.000	0.000	0.000
105	A	106	ALA	0	0.041	0.028	44.745	0.116	0.116	0.000	0.000	0.000	0.000
106	A	107	ARG	1	0.849	0.905	47.235	6.166	6.166	0.000	0.000	0.000	0.000
107	A	108	LEU	0	0.062	0.020	50.928	-0.035	-0.035	0.000	0.000	0.000	0.000
108	A	109	ALA	0	0.007	0.011	53.954	0.036	0.036	0.000	0.000	0.000	0.000
109	A	110	ASP	-1	-0.716	-0.861	49.450	-6.283	-6.283	0.000	0.000	0.000	0.000
110	A	111	ILE	0	-0.057	-0.021	51.208	-0.046	-0.046	0.000	0.000	0.000	0.000
111	A	112	ALA	0	-0.010	0.001	52.999	0.035	0.035	0.000	0.000	0.000	0.000
112	A	113	GLU	-1	-0.959	-0.968	52.668	-5.870	-5.870	0.000	0.000	0.000	0.000
113	A	114	ARG	1	0.846	0.930	46.592	6.516	6.516	0.000	0.000	0.000	0.000
114	A	115	GLY	0	0.043	0.036	52.974	-0.002	-0.002	0.000	0.000	0.000	0.000
115	A	116	GLY	0	0.021	0.005	54.048	-0.124	-0.124	0.000	0.000	0.000	0.000
116	A	117	ASP	-1	-0.727	-0.827	55.594	-5.400	-5.400	0.000	0.000	0.000	0.000
117	A	118	VAL	0	-0.034	-0.018	54.089	-0.141	-0.141	0.000	0.000	0.000	0.000
118	A	119	VAL	0	0.006	0.013	50.723	0.075	0.075	0.000	0.000	0.000	0.000
119	A	120	VAL	0	0.024	0.009	52.766	-0.082	-0.082	0.000	0.000	0.000	0.000
120	A	121	LEU	0	-0.044	-0.021	48.639	0.021	0.021	0.000	0.000	0.000	0.000
121	A	122	ASP	-1	-0.686	-0.810	52.826	-5.489	-5.489	0.000	0.000	0.000	0.000
122	A	123	GLY	0	0.083	0.039	53.137	0.031	0.031	0.000	0.000	0.000	0.000
123	A	124	VAL	0	-0.074	-0.034	48.056	-0.066	-0.066	0.000	0.000	0.000	0.000
124	A	125	LYS	1	0.830	0.888	47.472	6.041	6.041	0.000	0.000	0.000	0.000
125	A	126	ILE	0	-0.066	-0.015	43.757	-0.177	-0.177	0.000	0.000	0.000	0.000
126	A	127	VAL	0	0.070	0.021	39.733	0.011	0.011	0.000	0.000	0.000	0.000
127	A	128	GLY	0	0.008	0.006	40.305	-0.088	-0.088	0.000	0.000	0.000	0.000
128	A	129	ASN	0	0.015	0.009	41.237	-0.098	-0.098	0.000	0.000	0.000	0.000
129	A	130	ILE	0	0.034	0.028	43.476	0.011	0.011	0.000	0.000	0.000	0.000
130	A	131	GLY	0	0.048	0.009	40.424	0.013	0.013	0.000	0.000	0.000	0.000
131	A	132	ALA	0	-0.025	-0.014	41.363	-0.059	-0.059	0.000	0.000	0.000	0.000
132	A	133	ILE	0	0.061	0.044	42.935	0.039	0.039	0.000	0.000	0.000	0.000
133	A	134	VAL	0	0.005	0.020	41.399	0.077	0.077	0.000	0.000	0.000	0.000
134	A	135	ARG	1	0.911	0.965	38.489	7.931	7.931	0.000	0.000	0.000	0.000
135	A	136	THR	0	-0.027	-0.018	42.521	0.029	0.029	0.000	0.000	0.000	0.000
136	A	137	SER	0	0.021	-0.015	45.982	0.156	0.156	0.000	0.000	0.000	0.000
137	A	138	LEU	0	-0.066	-0.013	42.464	0.090	0.090	0.000	0.000	0.000	0.000
138	A	139	ALA	0	-0.020	-0.015	43.925	0.071	0.071	0.000	0.000	0.000	0.000
139	A	140	LEU	0	-0.023	-0.016	45.665	0.065	0.065	0.000	0.000	0.000	0.000
140	A	141	GLY	0	-0.009	-0.006	48.496	0.143	0.143	0.000	0.000	0.000	0.000
141	A	142	ALA	0	0.019	0.023	50.064	0.102	0.102	0.000	0.000	0.000	0.000
142	A	143	ALA	0	-0.003	0.011	50.231	-0.132	-0.132	0.000	0.000	0.000	0.000
143	A	144	GLY	0	0.020	-0.015	49.164	-0.120	-0.120	0.000	0.000	0.000	0.000
144	A	145	ILE	0	-0.068	-0.025	46.372	0.066	0.066	0.000	0.000	0.000	0.000
145	A	146	VAL	0	0.048	0.026	49.778	-0.072	-0.072	0.000	0.000	0.000	0.000
146	A	147	LEU	0	-0.066	-0.037	45.880	-0.001	-0.001	0.000	0.000	0.000	0.000
147	A	148	VAL	0	0.078	0.034	50.299	-0.025	-0.025	0.000	0.000	0.000	0.000
148	A	149	ASP	-1	-0.834	-0.906	52.160	-5.857	-5.857	0.000	0.000	0.000	0.000
149	A	150	SER	0	0.035	0.014	47.143	-0.014	-0.014	0.000	0.000	0.000	0.000
150	A	151	ASP	-1	-0.867	-0.928	46.597	-6.482	-6.482	0.000	0.000	0.000	0.000
151	A	152	LEU	0	-0.049	-0.016	41.703	-0.191	-0.191	0.000	0.000	0.000	0.000
152	A	153	ALA	0	0.019	0.012	41.585	0.113	0.113	0.000	0.000	0.000	0.000
153	A	154	THR	0	-0.040	-0.040	39.945	0.018	0.018	0.000	0.000	0.000	0.000
154	A	155	ILE	0	0.062	0.023	40.922	-0.081	-0.081	0.000	0.000	0.000	0.000
155	A	156	ALA	0	-0.004	-0.003	36.639	-0.114	-0.114	0.000	0.000	0.000	0.000
156	A	157	ASP	-1	-0.815	-0.867	36.211	-8.309	-8.309	0.000	0.000	0.000	0.000
157	A	158	ARG	0	0.026	-0.008	27.234	0.081	0.081	0.000	0.000	0.000	0.000
158	A	159	ARG	1	0.878	0.916	34.213	7.744	7.744	0.000	0.000	0.000	0.000
159	A	160	LEU	0	0.001	0.003	36.123	0.050	0.050	0.000	0.000	0.000	0.000
160	A	161	LEU	0	-0.007	0.022	32.983	0.054	0.054	0.000	0.000	0.000	0.000
161	A	162	ARG	0	0.042	0.029	30.114	0.099	0.099	0.000	0.000	0.000	0.000
162	A	163	ALA	0	-0.056	-0.022	33.862	0.040	0.040	0.000	0.000	0.000	0.000
163	A	164	SER	0	-0.061	-0.065	37.292	0.070	0.070	0.000	0.000	0.000	0.000
164	A	165	ARG	1	0.893	0.945	33.736	8.857	8.857	0.000	0.000	0.000	0.000
165	A	166	GLY	0	0.041	0.018	34.479	-0.075	-0.075	0.000	0.000	0.000	0.000
166	A	167	TYR	0	0.024	-0.001	35.237	0.141	0.141	0.000	0.000	0.000	0.000
167	A	168	VAL	0	-0.054	-0.026	38.062	0.206	0.206	0.000	0.000	0.000	0.000
168	A	169	PHE	0	0.011	-0.014	35.422	0.109	0.109	0.000	0.000	0.000	0.000
169	A	170	SER	0	-0.037	-0.046	39.582	0.032	0.032	0.000	0.000	0.000	0.000
170	A	171	LEU	0	-0.054	-0.023	41.827	0.147	0.147	0.000	0.000	0.000	0.000
171	A	172	PRO	0	0.011	0.006	44.787	-0.122	-0.122	0.000	0.000	0.000	0.000
172	A	173	VAL	0	-0.005	0.016	44.005	0.116	0.116	0.000	0.000	0.000	0.000
173	A	174	VAL	0	-0.015	-0.009	46.054	-0.099	-0.099	0.000	0.000	0.000	0.000
174	A	175	LEU	0	-0.061	-0.023	45.020	0.026	0.026	0.000	0.000	0.000	0.000
175	A	176	ALA	0	0.027	0.020	49.049	0.019	0.019	0.000	0.000	0.000	0.000
176	A	177	ASP	-1	-0.880	-0.952	52.809	-5.513	-5.513	0.000	0.000	0.000	0.000
177	A	178	ARG	1	0.823	0.878	55.653	5.505	5.505	0.000	0.000	0.000	0.000
178	A	179	GLU	-1	-0.851	-0.927	58.651	-4.889	-4.889	0.000	0.000	0.000	0.000
179	A	180	GLU	-1	-0.891	-0.918	54.802	-5.762	-5.762	0.000	0.000	0.000	0.000
180	A	181	ALA	0	-0.023	-0.020	56.561	0.005	0.005	0.000	0.000	0.000	0.000
181	A	182	VAL	0	-0.012	-0.007	58.228	0.018	0.018	0.000	0.000	0.000	0.000
182	A	183	SER	0	-0.073	-0.043	61.669	0.052	0.052	0.000	0.000	0.000	0.000
183	A	184	PHE	0	0.038	0.012	56.554	0.023	0.023	0.000	0.000	0.000	0.000
184	A	185	LEU	0	-0.024	-0.014	58.181	0.013	0.013	0.000	0.000	0.000	0.000
185	A	186	ARG	1	0.868	0.934	61.567	4.840	4.840	0.000	0.000	0.000	0.000
186	A	187	ASP	-1	-0.861	-0.917	63.482	-4.797	-4.797	0.000	0.000	0.000	0.000
187	A	188	ASN	0	-0.110	-0.068	60.480	-0.065	-0.065	0.000	0.000	0.000	0.000
188	A	189	ASP	-1	-0.898	-0.941	63.143	-4.748	-4.748	0.000	0.000	0.000	0.000
189	A	190	ILE	0	-0.089	-0.043	58.745	-0.017	-0.017	0.000	0.000	0.000	0.000
190	A	191	ALA	0	0.003	-0.001	62.770	-0.007	-0.007	0.000	0.000	0.000	0.000
191	A	192	LEU	0	-0.016	0.002	61.483	-0.087	-0.087	0.000	0.000	0.000	0.000
192	A	193	MET	0	-0.016	0.006	61.886	0.088	0.088	0.000	0.000	0.000	0.000
193	A	194	VAL	0	-0.008	0.002	61.096	-0.119	-0.119	0.000	0.000	0.000	0.000
194	A	195	LEU	0	-0.064	-0.031	56.754	0.034	0.034	0.000	0.000	0.000	0.000
195	A	196	ASP	-1	-0.832	-0.938	60.133	-5.104	-5.104	0.000	0.000	0.000	0.000
196	A	197	THR	0	-0.041	0.001	62.130	-0.029	-0.029	0.000	0.000	0.000	0.000
197	A	198	ASP	-1	-0.981	-1.006	64.076	-4.664	-4.664	0.000	0.000	0.000	0.000
198	A	199	GLY	0	0.028	0.018	66.300	0.062	0.062	0.000	0.000	0.000	0.000
199	A	200	ASP	-1	-0.880	-0.944	67.517	-4.529	-4.529	0.000	0.000	0.000	0.000
200	A	201	LEU	0	-0.030	-0.006	65.052	0.042	0.042	0.000	0.000	0.000	0.000
201	A	202	GLY	0	0.054	0.026	65.522	-0.068	-0.068	0.000	0.000	0.000	0.000
202	A	203	VAL	0	-0.026	-0.034	58.793	-0.018	-0.018	0.000	0.000	0.000	0.000
203	A	204	LYS	1	0.890	0.941	60.881	5.080	5.080	0.000	0.000	0.000	0.000
204	A	205	ASP	-1	-0.834	-0.904	63.145	-4.737	-4.737	0.000	0.000	0.000	0.000
205	A	206	LEU	0	-0.053	-0.017	59.221	0.021	0.021	0.000	0.000	0.000	0.000
206	A	207	GLY	0	0.017	0.013	61.490	-0.036	-0.036	0.000	0.000	0.000	0.000
207	A	208	ASP	-1	-0.901	-0.939	62.363	-4.735	-4.735	0.000	0.000	0.000	0.000
208	A	209	ARG	1	0.905	0.949	63.884	4.858	4.858	0.000	0.000	0.000	0.000
209	A	210	ALA	0	-0.009	-0.014	63.988	-0.082	-0.082	0.000	0.000	0.000	0.000
210	A	211	ASP	-1	-0.906	-0.939	63.572	-4.858	-4.858	0.000	0.000	0.000	0.000
211	A	212	ARG	1	0.840	0.925	58.551	5.237	5.237	0.000	0.000	0.000	0.000
212	A	213	MET	0	-0.023	-0.004	59.854	0.092	0.092	0.000	0.000	0.000	0.000
213	A	214	ALA	0	0.009	-0.001	58.078	-0.122	-0.122	0.000	0.000	0.000	0.000
214	A	215	LEU	0	-0.007	0.004	56.458	0.078	0.078	0.000	0.000	0.000	0.000
215	A	216	VAL	0	0.013	0.004	56.391	-0.125	-0.125	0.000	0.000	0.000	0.000
216	A	217	PHE	0	0.011	-0.003	53.965	0.040	0.040	0.000	0.000	0.000	0.000
217	A	218	GLY	0	0.099	0.057	54.867	-0.075	-0.075	0.000	0.000	0.000	0.000
218	A	219	SER	0	-0.062	-0.031	52.220	-0.072	-0.072	0.000	0.000	0.000	0.000
219	A	220	GLU	-1	-0.804	-0.925	53.840	-5.459	-5.459	0.000	0.000	0.000	0.000
220	A	221	LYS	1	0.852	0.899	51.777	5.875	5.875	0.000	0.000	0.000	0.000
221	A	222	GLY	0	-0.060	-0.025	55.194	0.026	0.026	0.000	0.000	0.000	0.000
222	A	223	GLY	0	0.035	0.045	57.616	0.093	0.093	0.000	0.000	0.000	0.000
223	A	224	PRO	0	-0.035	-0.020	58.584	-0.090	-0.090	0.000	0.000	0.000	0.000
224	A	225	SER	0	-0.075	-0.064	59.606	0.085	0.085	0.000	0.000	0.000	0.000
225	A	226	GLY	0	0.025	0.008	61.732	0.014	0.014	0.000	0.000	0.000	0.000
226	A	227	LEU	0	0.033	0.015	62.116	0.019	0.019	0.000	0.000	0.000	0.000
227	A	228	PHE	0	-0.027	-0.017	57.734	-0.001	-0.001	0.000	0.000	0.000	0.000
228	A	229	GLN	0	0.059	0.018	63.245	-0.012	-0.012	0.000	0.000	0.000	0.000
229	A	230	GLU	-1	-0.971	-0.996	66.066	-4.627	-4.627	0.000	0.000	0.000	0.000
230	A	231	ALA	0	-0.031	-0.006	65.277	0.062	0.062	0.000	0.000	0.000	0.000
231	A	232	SER	0	-0.022	0.001	65.955	-0.035	-0.035	0.000	0.000	0.000	0.000
232	A	233	ALA	0	-0.055	-0.030	66.493	0.083	0.083	0.000	0.000	0.000	0.000
233	A	234	GLY	0	-0.001	-0.007	67.442	0.046	0.046	0.000	0.000	0.000	0.000
234	A	235	THR	0	-0.051	-0.013	64.793	-0.102	-0.102	0.000	0.000	0.000	0.000
235	A	236	VAL	0	-0.029	-0.019	61.599	0.035	0.035	0.000	0.000	0.000	0.000
236	A	237	SER	0	0.049	0.007	62.245	-0.033	-0.033	0.000	0.000	0.000	0.000
237	A	238	ILE	0	-0.048	-0.023	56.348	0.009	0.009	0.000	0.000	0.000	0.000
238	A	239	PRO	0	-0.027	-0.019	60.650	0.018	0.018	0.000	0.000	0.000	0.000
239	A	240	MET	0	-0.029	-0.004	59.107	-0.146	-0.146	0.000	0.000	0.000	0.000
240	A	241	LEU	0	-0.059	-0.015	60.985	0.081	0.081	0.000	0.000	0.000	0.000
241	A	242	SER	0	-0.030	-0.045	62.589	0.132	0.132	0.000	0.000	0.000	0.000
242	A	243	SER	0	0.007	-0.005	63.187	-0.063	-0.063	0.000	0.000	0.000	0.000
243	A	244	THR	0	-0.015	-0.005	63.135	0.015	0.015	0.000	0.000	0.000	0.000
244	A	245	GLU	-1	-0.870	-0.908	58.884	-5.243	-5.243	0.000	0.000	0.000	0.000
245	A	246	SER	0	0.040	0.019	56.096	0.002	0.002	0.000	0.000	0.000	0.000
246	A	247	LEU	0	-0.014	-0.007	53.573	-0.080	-0.080	0.000	0.000	0.000	0.000
247	A	248	ASN	0	-0.057	-0.026	46.603	-0.018	-0.018	0.000	0.000	0.000	0.000
248	A	249	VAL	0	0.095	0.035	49.347	-0.030	-0.030	0.000	0.000	0.000	0.000
249	A	250	SER	0	-0.023	-0.018	45.430	0.027	0.027	0.000	0.000	0.000	0.000
250	A	251	VAL	0	-0.001	-0.001	48.489	-0.013	-0.013	0.000	0.000	0.000	0.000
251	A	252	SER	0	0.023	0.008	50.441	0.050	0.050	0.000	0.000	0.000	0.000
252	A	253	VAL	0	0.009	0.008	50.170	0.075	0.075	0.000	0.000	0.000	0.000
253	A	254	GLY	0	0.001	-0.003	50.283	0.031	0.031	0.000	0.000	0.000	0.000
254	A	255	ILE	0	-0.018	-0.012	50.962	0.033	0.033	0.000	0.000	0.000	0.000
255	A	256	ALA	0	0.046	0.020	54.430	0.068	0.068	0.000	0.000	0.000	0.000
256	A	257	LEU	0	-0.005	-0.013	50.450	0.051	0.051	0.000	0.000	0.000	0.000
257	A	258	HIS	0	-0.015	0.001	52.877	-0.095	-0.095	0.000	0.000	0.000	0.000
258	A	259	GLU	-1	-0.880	-0.934	54.217	-5.301	-5.301	0.000	0.000	0.000	0.000
259	A	260	ARG	1	0.742	0.827	56.365	5.338	5.338	0.000	0.000	0.000	0.000
260	A	261	SER	0	-0.042	-0.018	53.193	-0.001	-0.001	0.000	0.000	0.000	0.000
261	A	262	ALA	0	-0.008	-0.011	54.865	-0.032	-0.032	0.000	0.000	0.000	0.000
262	A	263	ARG	1	0.844	0.931	57.475	5.072	5.072	0.000	0.000	0.000	0.000
263	A	264	ASN	0	0.032	0.005	53.252	-0.016	-0.016	0.000	0.000	0.000	0.000
264	A	265	PHE	0	-0.003	-0.013	49.579	-0.050	-0.050	0.000	0.000	0.000	0.000
265	A	266	ALA	0	-0.055	-0.020	53.795	-0.031	-0.031	0.000	0.000	0.000	0.000
266	A	267	VAL	0	0.035	0.016	55.080	-0.002	-0.002	0.000	0.000	0.000	0.000
267	A	268	ARG	1	0.776	0.876	49.207	6.060	6.060	0.000	0.000	0.000	0.000
268	A	269	ARG	1	0.943	0.974	51.927	5.700	5.700	0.000	0.000	0.000	0.000
269	A	270	ALA	0	-0.001	0.009	53.567	-0.005	-0.005	0.000	0.000	0.000	0.000
270	A	271	ALA	0	0.012	-0.003	52.366	-0.008	-0.008	0.000	0.000	0.000	0.000
271	A	272	ALA	0	-0.061	-0.020	49.856	-0.079	-0.079	0.000	0.000	0.000	0.000
272	A	273	GLN	0	-0.145	-0.085	51.093	-0.022	-0.022	0.000	0.000	0.000	0.000
273	A	274	ALA	-1	-0.925	-0.939	52.477	-5.872	-5.872	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:2:THR)