FMO DATABASE

FMODB ID: 2MQZR

Calculation Name: 4NSP-A-Xray547

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 4NSP

Chain ID: A

ChEMBL ID:

UniProt ID: Q8N8Q3

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	240
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-3058464.172577
FMO2-HF: Nuclear repulsion	2964181.794246
FMO2-HF: Total energy	-94282.378331
FMO2-MP2: Total energy	-94553.992798

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:13:THR)

Summations of interaction energy for fragment #1(A:13: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.
126.006	128.879	-0.007	-1.347	-1.519	-0.004

Interaction energy analysis for fragmet #1(A:13:THR)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.882 / q_NPA : 0.930

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	15	SER	0	0.006	0.005	3.370	8.462	11.189	-0.006	-1.333	-1.389	-0.004
4	A	16	LEU	0	0.069	0.036	4.789	3.681	3.827	-0.001	-0.014	-0.130	0.000
5	A	17	TRP	0	0.066	0.030	7.682	0.721	0.721	0.000	0.000	0.000	0.000
6	A	18	LYS	1	0.942	0.967	4.959	40.122	40.122	0.000	0.000	0.000	0.000
7	A	19	ARG	1	0.953	0.983	7.271	31.453	31.453	0.000	0.000	0.000	0.000
8	A	20	GLU	-1	-0.778	-0.853	10.801	-17.368	-17.368	0.000	0.000	0.000	0.000
9	A	21	GLN	0	-0.020	-0.017	11.917	-0.003	-0.003	0.000	0.000	0.000	0.000
10	A	22	ALA	0	-0.045	-0.020	12.739	1.256	1.256	0.000	0.000	0.000	0.000
11	A	23	ARG	1	0.870	0.906	14.497	18.013	18.013	0.000	0.000	0.000	0.000
12	A	24	LEU	0	0.009	0.010	16.459	1.023	1.023	0.000	0.000	0.000	0.000
13	A	25	LYS	1	0.902	0.942	15.742	18.456	18.456	0.000	0.000	0.000	0.000
14	A	26	ALA	0	-0.032	-0.014	18.850	0.688	0.688	0.000	0.000	0.000	0.000
15	A	27	HIS	0	-0.043	-0.019	20.751	0.837	0.837	0.000	0.000	0.000	0.000
16	A	28	VAL	0	-0.038	-0.013	21.726	0.427	0.427	0.000	0.000	0.000	0.000
17	A	29	VAL	0	-0.051	-0.015	24.297	0.250	0.250	0.000	0.000	0.000	0.000
18	A	30	ASP	-1	-0.914	-0.962	27.396	-10.690	-10.690	0.000	0.000	0.000	0.000
19	A	31	ARG	1	0.965	0.972	29.222	9.600	9.600	0.000	0.000	0.000	0.000
20	A	32	ASP	-1	-0.765	-0.862	32.814	-8.904	-8.904	0.000	0.000	0.000	0.000
21	A	33	THR	0	-0.071	-0.062	32.731	0.055	0.055	0.000	0.000	0.000	0.000
22	A	34	GLU	-1	-0.795	-0.847	35.021	-8.768	-8.768	0.000	0.000	0.000	0.000
23	A	35	ALA	0	0.005	-0.009	38.288	0.071	0.071	0.000	0.000	0.000	0.000
24	A	36	TRP	0	0.069	0.025	36.172	0.099	0.099	0.000	0.000	0.000	0.000
25	A	37	GLN	0	0.003	-0.014	34.174	0.105	0.105	0.000	0.000	0.000	0.000
26	A	38	ARG	1	0.851	0.916	37.323	8.123	8.123	0.000	0.000	0.000	0.000
27	A	39	ASP	-1	-0.766	-0.862	42.135	-6.641	-6.641	0.000	0.000	0.000	0.000
28	A	40	PRO	0	-0.005	-0.003	44.047	-0.159	-0.159	0.000	0.000	0.000	0.000
29	A	41	ALA	0	-0.030	-0.020	45.282	-0.068	-0.068	0.000	0.000	0.000	0.000
30	A	42	PHE	0	-0.073	-0.028	39.333	-0.090	-0.090	0.000	0.000	0.000	0.000
31	A	43	SER	0	0.015	0.006	43.966	-0.028	-0.028	0.000	0.000	0.000	0.000
32	A	44	GLY	0	0.022	0.002	45.299	-0.083	-0.083	0.000	0.000	0.000	0.000
33	A	45	LEU	0	-0.100	-0.035	39.105	-0.161	-0.161	0.000	0.000	0.000	0.000
34	A	46	GLN	0	-0.021	-0.010	42.209	0.070	0.070	0.000	0.000	0.000	0.000
35	A	47	ARG	1	0.875	0.947	39.337	7.812	7.812	0.000	0.000	0.000	0.000
36	A	48	VAL	0	0.002	0.004	35.908	-0.195	-0.195	0.000	0.000	0.000	0.000
37	A	49	GLY	0	0.024	0.013	33.748	0.082	0.082	0.000	0.000	0.000	0.000
38	A	50	GLY	0	-0.042	-0.030	32.121	-0.062	-0.062	0.000	0.000	0.000	0.000
39	A	51	VAL	0	-0.007	-0.005	26.829	0.002	0.002	0.000	0.000	0.000	0.000
40	A	52	ASP	-1	-0.816	-0.887	27.561	-11.387	-11.387	0.000	0.000	0.000	0.000
41	A	53	VAL	0	-0.018	-0.009	22.063	-0.148	-0.148	0.000	0.000	0.000	0.000
42	A	54	SER	0	-0.002	0.015	24.515	-0.280	-0.280	0.000	0.000	0.000	0.000
43	A	55	PHE	0	-0.036	-0.041	19.349	-0.128	-0.128	0.000	0.000	0.000	0.000
44	A	56	VAL	0	0.019	0.006	24.385	0.410	0.410	0.000	0.000	0.000	0.000
45	A	57	LYS	1	0.930	0.967	25.516	10.666	10.666	0.000	0.000	0.000	0.000
46	A	58	GLY	0	0.022	0.019	25.560	0.248	0.248	0.000	0.000	0.000	0.000
47	A	59	ASP	-1	-0.821	-0.901	20.794	-14.319	-14.319	0.000	0.000	0.000	0.000
48	A	60	SER	0	-0.011	-0.010	17.368	0.175	0.175	0.000	0.000	0.000	0.000
49	A	61	VAL	0	-0.022	-0.002	17.714	-0.904	-0.904	0.000	0.000	0.000	0.000
50	A	62	ARG	1	0.925	0.967	19.287	12.172	12.172	0.000	0.000	0.000	0.000
51	A	63	ALA	0	0.022	-0.003	22.535	0.060	0.060	0.000	0.000	0.000	0.000
52	A	64	CYS	0	-0.022	0.013	24.480	0.320	0.320	0.000	0.000	0.000	0.000
53	A	65	ALA	0	-0.016	-0.002	24.450	-0.373	-0.373	0.000	0.000	0.000	0.000
54	A	66	SER	0	0.068	0.011	26.493	0.405	0.405	0.000	0.000	0.000	0.000
55	A	67	LEU	0	-0.046	-0.013	29.468	-0.289	-0.289	0.000	0.000	0.000	0.000
56	A	68	VAL	0	-0.005	0.009	31.489	0.265	0.265	0.000	0.000	0.000	0.000
57	A	69	VAL	0	0.000	-0.010	34.661	-0.230	-0.230	0.000	0.000	0.000	0.000
58	A	70	LEU	0	-0.011	-0.004	37.348	0.159	0.159	0.000	0.000	0.000	0.000
59	A	71	SER	0	0.076	0.041	40.323	-0.131	-0.131	0.000	0.000	0.000	0.000
60	A	72	PHE	0	-0.050	-0.022	41.359	-0.135	-0.135	0.000	0.000	0.000	0.000
61	A	73	PRO	0	0.050	0.021	43.877	0.044	0.044	0.000	0.000	0.000	0.000
62	A	74	GLU	-1	-0.867	-0.950	45.759	-6.806	-6.806	0.000	0.000	0.000	0.000
63	A	75	LEU	0	-0.097	-0.048	40.657	-0.043	-0.043	0.000	0.000	0.000	0.000
64	A	76	GLU	-1	-0.931	-0.965	43.500	-6.691	-6.691	0.000	0.000	0.000	0.000
65	A	77	VAL	0	-0.036	-0.024	39.688	-0.126	-0.126	0.000	0.000	0.000	0.000
66	A	78	VAL	0	-0.019	-0.015	40.849	0.162	0.162	0.000	0.000	0.000	0.000
67	A	79	TYR	0	-0.046	-0.038	34.651	0.058	0.058	0.000	0.000	0.000	0.000
68	A	80	GLU	-1	-0.930	-0.975	36.339	-8.178	-8.178	0.000	0.000	0.000	0.000
69	A	81	GLU	-1	-0.829	-0.879	32.426	-9.548	-9.548	0.000	0.000	0.000	0.000
70	A	82	SER	0	0.001	-0.023	31.076	-0.166	-0.166	0.000	0.000	0.000	0.000
71	A	83	ARG	1	0.888	0.928	25.189	12.135	12.135	0.000	0.000	0.000	0.000
72	A	84	MET	0	0.002	0.013	27.483	-0.329	-0.329	0.000	0.000	0.000	0.000
73	A	85	VAL	0	-0.030	-0.013	22.664	-0.082	-0.082	0.000	0.000	0.000	0.000
74	A	86	SER	0	0.005	-0.011	20.654	0.287	0.287	0.000	0.000	0.000	0.000
75	A	87	LEU	0	-0.006	0.015	17.456	-0.595	-0.595	0.000	0.000	0.000	0.000
76	A	88	THR	0	0.011	-0.017	15.637	-0.762	-0.762	0.000	0.000	0.000	0.000
77	A	89	ALA	0	-0.004	0.021	12.163	-1.496	-1.496	0.000	0.000	0.000	0.000
78	A	90	PRO	0	0.016	0.000	7.622	0.907	0.907	0.000	0.000	0.000	0.000
79	A	91	TYR	0	0.051	0.029	10.287	0.247	0.247	0.000	0.000	0.000	0.000
80	A	92	VAL	0	-0.003	-0.009	7.083	-1.587	-1.587	0.000	0.000	0.000	0.000
81	A	93	SER	0	0.054	0.026	10.350	1.672	1.672	0.000	0.000	0.000	0.000
82	A	94	GLY	0	0.013	-0.001	10.701	-1.867	-1.867	0.000	0.000	0.000	0.000
83	A	95	PHE	0	-0.048	-0.044	7.730	-0.799	-0.799	0.000	0.000	0.000	0.000
84	A	96	LEU	0	0.032	0.024	11.946	-0.049	-0.049	0.000	0.000	0.000	0.000
85	A	97	ALA	0	0.086	0.053	14.771	0.304	0.304	0.000	0.000	0.000	0.000
86	A	98	PHE	0	-0.028	-0.020	12.458	0.355	0.355	0.000	0.000	0.000	0.000
87	A	99	ARG	1	0.749	0.861	13.331	19.265	19.265	0.000	0.000	0.000	0.000
88	A	100	GLU	-1	-0.882	-0.941	15.569	-15.275	-15.275	0.000	0.000	0.000	0.000
89	A	101	VAL	0	0.030	0.014	18.685	0.772	0.772	0.000	0.000	0.000	0.000
90	A	102	PRO	0	-0.043	-0.013	17.124	0.612	0.612	0.000	0.000	0.000	0.000
91	A	103	PHE	0	-0.007	-0.009	19.002	0.556	0.556	0.000	0.000	0.000	0.000
92	A	104	LEU	0	0.021	0.002	22.589	0.520	0.520	0.000	0.000	0.000	0.000
93	A	105	LEU	0	-0.018	-0.007	22.427	0.425	0.425	0.000	0.000	0.000	0.000
94	A	106	GLU	-1	-0.880	-0.919	24.530	-11.094	-11.094	0.000	0.000	0.000	0.000
95	A	107	LEU	0	0.004	0.002	26.350	0.388	0.388	0.000	0.000	0.000	0.000
96	A	108	VAL	0	0.006	0.000	28.140	0.398	0.398	0.000	0.000	0.000	0.000
97	A	109	GLN	0	-0.064	-0.028	25.621	0.225	0.225	0.000	0.000	0.000	0.000
98	A	110	GLN	0	0.046	0.004	30.217	0.158	0.158	0.000	0.000	0.000	0.000
99	A	111	LEU	0	-0.007	0.009	32.587	0.307	0.307	0.000	0.000	0.000	0.000
100	A	112	ARG	1	0.895	0.919	29.669	10.476	10.476	0.000	0.000	0.000	0.000
101	A	113	GLU	-1	-0.994	-0.994	32.875	-9.595	-9.595	0.000	0.000	0.000	0.000
102	A	114	LYS	1	0.895	0.961	34.213	9.451	9.451	0.000	0.000	0.000	0.000
103	A	115	GLU	-1	-0.883	-0.946	37.939	-7.633	-7.633	0.000	0.000	0.000	0.000
104	A	116	PRO	0	0.030	0.020	38.295	-0.004	-0.004	0.000	0.000	0.000	0.000
105	A	117	GLY	0	-0.026	-0.013	39.336	0.030	0.030	0.000	0.000	0.000	0.000
106	A	118	LEU	0	-0.006	-0.015	39.827	0.132	0.132	0.000	0.000	0.000	0.000
107	A	119	MET	0	-0.003	0.016	32.531	-0.186	-0.186	0.000	0.000	0.000	0.000
108	A	120	PRO	0	-0.037	-0.010	33.681	0.204	0.204	0.000	0.000	0.000	0.000
109	A	121	GLN	0	0.024	-0.007	35.450	-0.088	-0.088	0.000	0.000	0.000	0.000
110	A	122	VAL	0	-0.003	-0.011	32.918	-0.097	-0.097	0.000	0.000	0.000	0.000
111	A	123	LEU	0	0.003	0.016	28.345	0.126	0.126	0.000	0.000	0.000	0.000
112	A	124	LEU	0	-0.012	-0.015	30.505	-0.154	-0.154	0.000	0.000	0.000	0.000
113	A	125	VAL	0	0.013	-0.006	24.356	-0.053	-0.053	0.000	0.000	0.000	0.000
114	A	126	ASP	-1	-0.801	-0.878	26.864	-11.162	-11.162	0.000	0.000	0.000	0.000
115	A	127	GLY	0	-0.014	-0.006	23.464	-0.617	-0.617	0.000	0.000	0.000	0.000
116	A	128	ASN	0	-0.038	-0.037	21.484	0.746	0.746	0.000	0.000	0.000	0.000
117	A	129	GLY	0	0.066	0.018	22.025	-0.432	-0.432	0.000	0.000	0.000	0.000
118	A	130	VAL	0	0.015	-0.008	21.129	-0.825	-0.825	0.000	0.000	0.000	0.000
119	A	131	LEU	0	0.000	0.022	21.649	-0.388	-0.388	0.000	0.000	0.000	0.000
120	A	132	HIS	0	0.018	0.005	14.677	0.042	0.042	0.000	0.000	0.000	0.000
121	A	133	HIS	0	0.019	0.004	14.363	-0.178	-0.178	0.000	0.000	0.000	0.000
122	A	134	ARG	1	0.868	0.948	8.805	26.628	26.628	0.000	0.000	0.000	0.000
123	A	135	GLY	0	0.028	0.020	15.065	-0.131	-0.131	0.000	0.000	0.000	0.000
124	A	136	PHE	0	0.006	-0.009	16.181	0.206	0.206	0.000	0.000	0.000	0.000
125	A	137	GLY	0	0.011	0.010	16.872	-1.074	-1.074	0.000	0.000	0.000	0.000
126	A	138	VAL	0	0.028	-0.001	18.937	-0.011	-0.011	0.000	0.000	0.000	0.000
127	A	139	ALA	0	0.032	0.028	20.355	0.191	0.191	0.000	0.000	0.000	0.000
128	A	140	CYS	0	-0.042	-0.001	20.430	0.334	0.334	0.000	0.000	0.000	0.000
129	A	141	HIS	0	-0.064	-0.039	15.090	0.942	0.942	0.000	0.000	0.000	0.000
130	A	142	LEU	0	0.072	0.029	20.194	0.048	0.048	0.000	0.000	0.000	0.000
131	A	143	GLY	0	0.033	0.028	23.290	0.417	0.417	0.000	0.000	0.000	0.000
132	A	144	VAL	0	-0.007	-0.007	21.556	0.330	0.330	0.000	0.000	0.000	0.000
133	A	145	LEU	0	-0.054	-0.030	19.126	0.194	0.194	0.000	0.000	0.000	0.000
134	A	146	THR	0	-0.040	-0.033	23.539	0.393	0.393	0.000	0.000	0.000	0.000
135	A	147	ASP	-1	-0.841	-0.906	26.702	-10.075	-10.075	0.000	0.000	0.000	0.000
136	A	148	LEU	0	0.020	0.017	28.452	0.455	0.455	0.000	0.000	0.000	0.000
137	A	149	PRO	0	-0.032	-0.008	29.104	-0.374	-0.374	0.000	0.000	0.000	0.000
138	A	150	CYS	0	-0.086	-0.022	25.848	0.015	0.015	0.000	0.000	0.000	0.000
139	A	151	VAL	0	0.026	0.010	28.697	-0.126	-0.126	0.000	0.000	0.000	0.000
140	A	152	GLY	0	0.012	0.008	25.827	-0.158	-0.158	0.000	0.000	0.000	0.000
141	A	153	VAL	0	-0.007	-0.005	26.726	0.297	0.297	0.000	0.000	0.000	0.000
142	A	154	ALA	0	0.053	0.039	25.519	-0.112	-0.112	0.000	0.000	0.000	0.000
143	A	155	LYS	1	0.849	0.895	27.478	10.960	10.960	0.000	0.000	0.000	0.000
144	A	156	LYS	1	0.886	0.933	25.211	12.087	12.087	0.000	0.000	0.000	0.000
145	A	157	LEU	0	0.027	0.034	25.666	-0.222	-0.222	0.000	0.000	0.000	0.000
146	A	158	LEU	0	-0.050	-0.010	18.615	-0.261	-0.261	0.000	0.000	0.000	0.000
147	A	159	GLN	0	-0.023	-0.021	21.265	0.383	0.383	0.000	0.000	0.000	0.000
148	A	160	VAL	0	0.002	-0.002	18.486	-0.902	-0.902	0.000	0.000	0.000	0.000
149	A	161	ASP	-1	-0.799	-0.880	20.465	-12.352	-12.352	0.000	0.000	0.000	0.000
150	A	162	GLY	0	0.110	0.083	22.406	0.498	0.498	0.000	0.000	0.000	0.000
151	A	163	LEU	0	-0.082	-0.025	24.552	0.514	0.514	0.000	0.000	0.000	0.000
152	A	164	GLU	-1	-0.841	-0.920	24.575	-11.603	-11.603	0.000	0.000	0.000	0.000
153	A	165	ASN	0	-0.040	-0.016	26.879	0.730	0.730	0.000	0.000	0.000	0.000
154	A	166	ASN	0	0.023	-0.012	29.573	0.380	0.380	0.000	0.000	0.000	0.000
155	A	167	ALA	0	0.013	0.000	31.654	0.111	0.111	0.000	0.000	0.000	0.000
156	A	168	LEU	0	0.121	0.060	33.962	0.105	0.105	0.000	0.000	0.000	0.000
157	A	169	HIS	0	0.011	0.024	30.536	0.175	0.175	0.000	0.000	0.000	0.000
158	A	170	LYS	1	0.840	0.903	32.191	9.638	9.638	0.000	0.000	0.000	0.000
159	A	171	GLU	-1	-0.942	-0.979	36.459	-7.861	-7.861	0.000	0.000	0.000	0.000
160	A	172	LYS	1	0.974	0.988	33.274	9.348	9.348	0.000	0.000	0.000	0.000
161	A	173	ILE	0	-0.023	-0.018	33.857	0.086	0.086	0.000	0.000	0.000	0.000
162	A	174	ARG	1	0.905	0.963	38.081	7.912	7.912	0.000	0.000	0.000	0.000
163	A	175	LEU	0	0.007	0.016	41.018	0.177	0.177	0.000	0.000	0.000	0.000
164	A	176	LEU	0	-0.060	-0.006	37.320	0.103	0.103	0.000	0.000	0.000	0.000
165	A	177	GLN	0	-0.012	-0.003	42.064	0.097	0.097	0.000	0.000	0.000	0.000
166	A	178	THR	0	-0.027	-0.032	45.004	0.024	0.024	0.000	0.000	0.000	0.000
167	A	179	ARG	1	0.799	0.878	43.029	7.107	7.107	0.000	0.000	0.000	0.000
168	A	180	GLY	0	0.017	-0.006	41.425	0.109	0.109	0.000	0.000	0.000	0.000
169	A	181	ASP	-1	-0.816	-0.873	41.325	-7.332	-7.332	0.000	0.000	0.000	0.000
170	A	182	SER	0	-0.034	-0.041	36.607	-0.272	-0.272	0.000	0.000	0.000	0.000
171	A	183	PHE	0	0.015	0.011	32.826	0.110	0.110	0.000	0.000	0.000	0.000
172	A	184	PRO	0	0.048	0.017	33.416	-0.262	-0.262	0.000	0.000	0.000	0.000
173	A	185	LEU	0	-0.100	-0.055	28.430	0.004	0.004	0.000	0.000	0.000	0.000
174	A	186	LEU	0	-0.031	-0.019	28.634	-0.300	-0.300	0.000	0.000	0.000	0.000
175	A	187	GLY	0	0.013	0.012	26.048	0.051	0.051	0.000	0.000	0.000	0.000
176	A	188	ASP	-1	-0.886	-0.956	24.884	-11.424	-11.424	0.000	0.000	0.000	0.000
177	A	189	SER	0	-0.138	-0.098	23.547	0.257	0.257	0.000	0.000	0.000	0.000
178	A	190	GLY	0	0.009	0.006	25.702	0.160	0.160	0.000	0.000	0.000	0.000
179	A	191	THR	0	-0.025	-0.010	25.004	0.454	0.454	0.000	0.000	0.000	0.000
180	A	192	VAL	0	0.003	-0.010	28.153	-0.084	-0.084	0.000	0.000	0.000	0.000
181	A	193	LEU	0	0.007	0.011	22.947	-0.097	-0.097	0.000	0.000	0.000	0.000
182	A	194	GLY	0	0.022	-0.015	26.529	-0.270	-0.270	0.000	0.000	0.000	0.000
183	A	195	MET	0	-0.001	0.009	28.993	0.205	0.205	0.000	0.000	0.000	0.000
184	A	196	ALA	0	-0.033	-0.004	32.024	-0.193	-0.193	0.000	0.000	0.000	0.000
185	A	197	LEU	0	0.029	0.010	33.448	0.249	0.249	0.000	0.000	0.000	0.000
186	A	198	ARG	1	0.809	0.899	36.243	7.270	7.270	0.000	0.000	0.000	0.000
187	A	199	SER	0	0.017	-0.016	37.395	0.185	0.185	0.000	0.000	0.000	0.000
188	A	200	HIS	0	0.048	0.005	39.400	0.100	0.100	0.000	0.000	0.000	0.000
189	A	201	ASP	-1	-0.763	-0.860	42.609	-6.915	-6.915	0.000	0.000	0.000	0.000
190	A	202	ARG	1	0.927	0.971	45.160	6.454	6.454	0.000	0.000	0.000	0.000
191	A	203	SER	0	-0.068	-0.027	39.537	-0.140	-0.140	0.000	0.000	0.000	0.000
192	A	204	THR	0	0.019	0.000	39.353	0.064	0.064	0.000	0.000	0.000	0.000
193	A	205	ARG	1	0.939	0.963	33.915	8.548	8.548	0.000	0.000	0.000	0.000
194	A	206	PRO	0	0.050	0.045	33.236	0.125	0.125	0.000	0.000	0.000	0.000
195	A	207	LEU	0	-0.031	-0.005	32.347	-0.210	-0.210	0.000	0.000	0.000	0.000
196	A	208	TYR	0	-0.053	-0.047	28.212	0.178	0.178	0.000	0.000	0.000	0.000
197	A	209	ILE	0	0.020	0.021	28.803	-0.309	-0.309	0.000	0.000	0.000	0.000
198	A	210	SER	0	0.029	0.006	25.748	-0.270	-0.270	0.000	0.000	0.000	0.000
199	A	211	VAL	0	0.058	0.042	26.527	0.048	0.048	0.000	0.000	0.000	0.000
200	A	212	GLY	0	0.036	-0.001	24.653	-0.595	-0.595	0.000	0.000	0.000	0.000
201	A	213	HIS	0	0.005	-0.005	24.715	-0.653	-0.653	0.000	0.000	0.000	0.000
202	A	214	ARG	1	0.836	0.918	27.095	10.119	10.119	0.000	0.000	0.000	0.000
203	A	215	MET	0	0.033	0.028	30.518	0.292	0.292	0.000	0.000	0.000	0.000
204	A	216	SER	0	-0.038	-0.033	31.114	-0.288	-0.288	0.000	0.000	0.000	0.000
205	A	217	LEU	0	0.002	-0.006	30.163	-0.002	-0.002	0.000	0.000	0.000	0.000
206	A	218	GLU	-1	-0.934	-0.960	32.794	-7.860	-7.860	0.000	0.000	0.000	0.000
207	A	219	ALA	0	0.045	0.024	36.089	0.149	0.149	0.000	0.000	0.000	0.000
208	A	220	ALA	0	0.041	0.017	32.184	0.079	0.079	0.000	0.000	0.000	0.000
209	A	221	VAL	0	-0.022	-0.007	33.994	0.005	0.005	0.000	0.000	0.000	0.000
210	A	222	ARG	1	0.893	0.955	35.920	7.770	7.770	0.000	0.000	0.000	0.000
211	A	223	LEU	0	0.055	0.031	35.437	0.163	0.163	0.000	0.000	0.000	0.000
212	A	224	THR	0	-0.009	-0.020	34.111	0.004	0.004	0.000	0.000	0.000	0.000
213	A	225	CYS	0	-0.005	0.005	36.597	0.166	0.166	0.000	0.000	0.000	0.000
214	A	226	CYS	0	-0.037	-0.011	39.873	0.237	0.237	0.000	0.000	0.000	0.000
215	A	227	CYS	0	0.022	0.016	37.689	0.088	0.088	0.000	0.000	0.000	0.000
216	A	228	CYS	0	-0.113	-0.036	37.943	-0.119	-0.119	0.000	0.000	0.000	0.000
217	A	229	ARG	1	0.886	0.964	40.248	7.417	7.417	0.000	0.000	0.000	0.000
218	A	230	PHE	0	-0.027	-0.018	40.655	0.163	0.163	0.000	0.000	0.000	0.000
219	A	231	ARG	1	0.855	0.918	33.312	8.936	8.936	0.000	0.000	0.000	0.000
220	A	232	ILE	0	-0.017	0.006	33.697	-0.225	-0.225	0.000	0.000	0.000	0.000
221	A	233	PRO	0	0.061	0.022	34.061	0.214	0.214	0.000	0.000	0.000	0.000
222	A	234	GLU	-1	-0.709	-0.818	36.072	-7.978	-7.978	0.000	0.000	0.000	0.000
223	A	235	PRO	0	0.065	0.032	34.701	-0.075	-0.075	0.000	0.000	0.000	0.000
224	A	236	VAL	0	0.016	0.002	30.784	-0.177	-0.177	0.000	0.000	0.000	0.000
225	A	237	ARG	1	0.763	0.851	33.237	7.738	7.738	0.000	0.000	0.000	0.000
226	A	238	GLN	0	0.035	0.007	35.897	-0.043	-0.043	0.000	0.000	0.000	0.000
227	A	239	ALA	0	0.032	0.037	31.392	0.003	0.003	0.000	0.000	0.000	0.000
228	A	240	ASP	-1	-0.848	-0.914	31.620	-9.798	-9.798	0.000	0.000	0.000	0.000
229	A	241	ILE	0	-0.052	-0.024	32.628	0.008	0.008	0.000	0.000	0.000	0.000
230	A	242	CYS	0	0.002	0.008	33.901	0.093	0.093	0.000	0.000	0.000	0.000
231	A	243	SER	0	0.017	-0.013	29.060	0.029	0.029	0.000	0.000	0.000	0.000
232	A	244	ARG	1	0.821	0.908	31.565	8.921	8.921	0.000	0.000	0.000	0.000
233	A	245	GLU	-1	-0.825	-0.915	33.334	-8.244	-8.244	0.000	0.000	0.000	0.000
234	A	246	HIS	0	-0.045	-0.027	32.250	0.227	0.227	0.000	0.000	0.000	0.000
235	A	247	ILE	0	-0.017	-0.022	28.412	-0.060	-0.060	0.000	0.000	0.000	0.000
236	A	248	ARG	1	0.808	0.886	31.675	8.478	8.478	0.000	0.000	0.000	0.000
237	A	249	LYS	1	0.957	0.985	35.177	8.383	8.383	0.000	0.000	0.000	0.000
238	A	250	SER	0	-0.057	-0.026	31.233	-0.033	-0.033	0.000	0.000	0.000	0.000
239	A	251	ALA	0	-0.078	-0.033	32.884	-0.168	-0.168	0.000	0.000	0.000	0.000
240	A	252	ALA	-1	-0.942	-0.948	34.152	-8.317	-8.317	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:13:THR)