FMO DATABASE

FMODB ID: 13J9Z

Calculation Name: 2Q0T-A-Xray549

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 2Q0T

Chain ID: A

ChEMBL ID:

UniProt ID: Q13LR5

Base Structure: X-ray

Registration Date: 2025-10-12

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	OptH
Protonation	MOE:Protonate 3D
Complement	ac.sh, 23 2024 Oct
Water	No
Procedure	Manual calculation
Remarks

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	258
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-3122961.522996
FMO2-HF: Nuclear repulsion	3023627.429374
FMO2-HF: Total energy	-99334.093622
FMO2-MP2: Total energy	-99628.147816

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:GLY)

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

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.
-31.937	-31.116	0.005	-0.368	-0.458	-0.001

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.861 / q_NPA : 0.917

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	THR	0	0.016	0.016	3.818	-6.154	-5.333	0.005	-0.368	-0.458	-0.001
4	A	3	GLN	0	0.020	0.014	6.088	1.896	1.896	0.000	0.000	0.000	0.000
5	A	4	THR	0	0.007	-0.005	8.972	-0.078	-0.078	0.000	0.000	0.000	0.000
6	A	5	THR	0	0.036	0.023	12.127	0.438	0.438	0.000	0.000	0.000	0.000
7	A	6	PRO	0	0.054	0.015	14.637	0.419	0.419	0.000	0.000	0.000	0.000
8	A	7	GLN	0	0.047	0.031	18.228	-1.065	-1.065	0.000	0.000	0.000	0.000
9	A	8	PRO	0	-0.016	0.010	20.233	0.345	0.345	0.000	0.000	0.000	0.000
10	A	9	ASP	-1	-0.793	-0.911	22.906	-10.793	-10.793	0.000	0.000	0.000	0.000
11	A	10	PRO	0	0.025	-0.007	26.675	0.088	0.088	0.000	0.000	0.000	0.000
12	A	11	SER	0	-0.062	-0.022	28.773	0.367	0.367	0.000	0.000	0.000	0.000
13	A	12	ARG	1	0.868	0.914	23.268	13.299	13.299	0.000	0.000	0.000	0.000
14	A	13	LEU	0	-0.038	-0.003	24.461	0.040	0.040	0.000	0.000	0.000	0.000
15	A	14	ARG	1	0.982	0.994	28.554	10.076	10.076	0.000	0.000	0.000	0.000
16	A	15	ASP	-1	-0.900	-0.950	32.229	-9.462	-9.462	0.000	0.000	0.000	0.000
17	A	16	GLU	-1	-0.906	-0.961	26.790	-12.098	-12.098	0.000	0.000	0.000	0.000
18	A	17	LEU	0	0.013	0.009	29.196	0.088	0.088	0.000	0.000	0.000	0.000
19	A	18	VAL	0	-0.043	-0.010	31.839	0.215	0.215	0.000	0.000	0.000	0.000
20	A	19	ARG	1	0.906	0.953	31.119	10.197	10.197	0.000	0.000	0.000	0.000
21	A	20	LEU	0	-0.005	0.021	29.051	0.126	0.126	0.000	0.000	0.000	0.000
22	A	21	HIS	0	0.029	0.002	31.477	-0.020	-0.020	0.000	0.000	0.000	0.000
23	A	22	GLY	0	0.014	0.024	35.546	0.249	0.249	0.000	0.000	0.000	0.000
24	A	23	LYS	1	0.789	0.859	37.936	7.648	7.648	0.000	0.000	0.000	0.000
25	A	24	ALA	0	0.033	0.025	36.384	-0.248	-0.248	0.000	0.000	0.000	0.000
26	A	25	SER	0	-0.023	-0.039	36.205	0.171	0.171	0.000	0.000	0.000	0.000
27	A	26	PRO	0	0.045	0.029	35.816	-0.250	-0.250	0.000	0.000	0.000	0.000
28	A	27	GLU	-1	-0.787	-0.885	33.736	-9.128	-9.128	0.000	0.000	0.000	0.000
29	A	28	TRP	0	-0.019	-0.031	27.367	-0.562	-0.562	0.000	0.000	0.000	0.000
30	A	29	ASP	-1	-0.914	-0.965	31.212	-9.475	-9.475	0.000	0.000	0.000	0.000
31	A	30	SER	0	-0.094	-0.068	32.284	-0.245	-0.245	0.000	0.000	0.000	0.000
32	A	31	LEU	0	0.005	-0.011	27.013	-0.333	-0.333	0.000	0.000	0.000	0.000
33	A	32	VAL	0	-0.057	-0.027	27.288	-0.485	-0.485	0.000	0.000	0.000	0.000
34	A	33	ARG	1	0.760	0.846	28.115	9.252	9.252	0.000	0.000	0.000	0.000
35	A	34	LEU	0	-0.056	-0.007	27.083	-0.163	-0.163	0.000	0.000	0.000	0.000
36	A	35	ASP	-1	-0.837	-0.931	20.767	-15.811	-15.811	0.000	0.000	0.000	0.000
37	A	36	PRO	0	0.020	0.007	23.402	-0.200	-0.200	0.000	0.000	0.000	0.000
38	A	37	ARG	1	0.795	0.876	16.295	18.133	18.133	0.000	0.000	0.000	0.000
39	A	38	PHE	0	0.010	0.022	20.185	-0.400	-0.400	0.000	0.000	0.000	0.000
40	A	39	VAL	0	0.028	0.016	21.486	0.103	0.103	0.000	0.000	0.000	0.000
41	A	40	ASP	-1	-0.781	-0.886	20.741	-15.166	-15.166	0.000	0.000	0.000	0.000
42	A	41	ALA	0	-0.067	-0.033	18.620	-0.224	-0.224	0.000	0.000	0.000	0.000
43	A	42	TYR	0	-0.008	-0.025	20.352	-0.007	-0.007	0.000	0.000	0.000	0.000
44	A	43	LEU	0	0.004	0.002	23.695	0.233	0.233	0.000	0.000	0.000	0.000
45	A	44	LYS	1	0.817	0.910	18.848	16.826	16.826	0.000	0.000	0.000	0.000
46	A	45	PHE	0	-0.049	-0.015	21.453	-0.040	-0.040	0.000	0.000	0.000	0.000
47	A	46	ALA	0	0.050	0.007	22.974	0.286	0.286	0.000	0.000	0.000	0.000
48	A	47	GLY	0	0.026	0.023	25.868	0.478	0.478	0.000	0.000	0.000	0.000
49	A	48	VAL	0	-0.116	-0.054	22.630	-0.107	-0.107	0.000	0.000	0.000	0.000
50	A	49	PRO	0	0.060	0.020	25.627	0.210	0.210	0.000	0.000	0.000	0.000
51	A	50	GLN	0	-0.015	-0.012	29.328	-0.097	-0.097	0.000	0.000	0.000	0.000
52	A	51	ARG	1	0.872	0.958	21.981	13.886	13.886	0.000	0.000	0.000	0.000
53	A	52	ARG	1	0.759	0.875	25.346	11.807	11.807	0.000	0.000	0.000	0.000
54	A	53	ASN	0	-0.012	0.000	28.898	0.280	0.280	0.000	0.000	0.000	0.000
55	A	54	HIS	0	0.031	0.007	30.087	-0.137	-0.137	0.000	0.000	0.000	0.000
56	A	55	LEU	0	-0.041	-0.007	33.888	0.331	0.331	0.000	0.000	0.000	0.000
57	A	56	ASP	-1	-0.801	-0.881	36.050	-8.062	-8.062	0.000	0.000	0.000	0.000
58	A	57	ASP	-1	-0.767	-0.899	35.799	-9.191	-9.191	0.000	0.000	0.000	0.000
59	A	58	LYS	1	0.810	0.912	38.004	7.002	7.002	0.000	0.000	0.000	0.000
60	A	59	THR	0	-0.016	-0.028	38.289	0.053	0.053	0.000	0.000	0.000	0.000
61	A	60	ARG	1	0.745	0.851	32.967	9.400	9.400	0.000	0.000	0.000	0.000
62	A	61	ALA	0	-0.044	-0.015	36.275	-0.154	-0.154	0.000	0.000	0.000	0.000
63	A	62	PHE	0	0.034	-0.005	38.467	0.032	0.032	0.000	0.000	0.000	0.000
64	A	63	ILE	0	0.021	0.010	34.464	0.024	0.024	0.000	0.000	0.000	0.000
65	A	64	ALA	0	-0.002	-0.004	34.918	-0.068	-0.068	0.000	0.000	0.000	0.000
66	A	65	LEU	0	-0.020	-0.004	36.040	0.000	0.000	0.000	0.000	0.000	0.000
67	A	66	ALA	0	0.003	-0.008	39.188	0.083	0.083	0.000	0.000	0.000	0.000
68	A	67	ALA	0	-0.005	-0.003	34.359	0.038	0.038	0.000	0.000	0.000	0.000
69	A	68	ASP	-1	-0.772	-0.890	34.975	-9.371	-9.371	0.000	0.000	0.000	0.000
70	A	69	ALA	0	-0.012	-0.020	37.531	0.115	0.115	0.000	0.000	0.000	0.000
71	A	70	CYS	0	-0.051	-0.001	38.059	0.165	0.165	0.000	0.000	0.000	0.000
72	A	71	ALA	0	0.050	0.006	40.680	-0.095	-0.095	0.000	0.000	0.000	0.000
73	A	72	THR	0	-0.016	-0.014	37.457	0.132	0.132	0.000	0.000	0.000	0.000
74	A	73	GLN	0	-0.075	-0.040	33.834	-0.460	-0.460	0.000	0.000	0.000	0.000
75	A	74	LEU	0	-0.013	0.007	37.704	-0.040	-0.040	0.000	0.000	0.000	0.000
76	A	75	TYR	0	0.019	0.009	34.932	0.089	0.089	0.000	0.000	0.000	0.000
77	A	76	ALA	0	0.032	0.004	38.528	-0.036	-0.036	0.000	0.000	0.000	0.000
78	A	77	PRO	0	-0.007	-0.003	37.712	0.102	0.102	0.000	0.000	0.000	0.000
79	A	78	GLY	0	0.003	0.014	37.111	-0.014	-0.014	0.000	0.000	0.000	0.000
80	A	79	VAL	0	-0.007	0.000	37.845	0.058	0.058	0.000	0.000	0.000	0.000
81	A	80	ALA	0	0.015	0.005	41.176	0.104	0.104	0.000	0.000	0.000	0.000
82	A	81	ARG	1	0.835	0.914	34.635	9.230	9.230	0.000	0.000	0.000	0.000
83	A	82	HIS	0	0.035	0.004	34.853	0.089	0.089	0.000	0.000	0.000	0.000
84	A	83	ILE	0	0.032	0.024	40.036	0.088	0.088	0.000	0.000	0.000	0.000
85	A	84	GLU	-1	-0.822	-0.893	42.970	-7.173	-7.173	0.000	0.000	0.000	0.000
86	A	85	ARG	1	0.817	0.928	35.132	9.125	9.125	0.000	0.000	0.000	0.000
87	A	86	ALA	0	0.060	0.036	41.242	0.046	0.046	0.000	0.000	0.000	0.000
88	A	87	LEU	0	-0.041	-0.018	42.944	0.120	0.120	0.000	0.000	0.000	0.000
89	A	88	SER	0	-0.091	-0.051	42.417	0.060	0.060	0.000	0.000	0.000	0.000
90	A	89	PHE	0	-0.024	-0.015	37.898	-0.043	-0.043	0.000	0.000	0.000	0.000
91	A	90	GLY	0	0.028	0.019	43.505	0.022	0.022	0.000	0.000	0.000	0.000
92	A	91	ALA	0	-0.054	-0.024	45.462	0.079	0.079	0.000	0.000	0.000	0.000
93	A	92	THR	0	-0.022	-0.027	47.421	0.132	0.132	0.000	0.000	0.000	0.000
94	A	93	ARG	1	0.869	0.902	49.914	5.698	5.698	0.000	0.000	0.000	0.000
95	A	94	GLU	-1	-0.781	-0.879	51.719	-5.968	-5.968	0.000	0.000	0.000	0.000
96	A	95	GLU	-1	-0.739	-0.849	47.413	-6.901	-6.901	0.000	0.000	0.000	0.000
97	A	96	LEU	0	-0.012	-0.010	45.203	-0.129	-0.129	0.000	0.000	0.000	0.000
98	A	97	ILE	0	-0.018	-0.005	47.935	-0.072	-0.072	0.000	0.000	0.000	0.000
99	A	98	GLU	-1	-0.684	-0.839	48.911	-6.650	-6.650	0.000	0.000	0.000	0.000
100	A	99	VAL	0	-0.010	-0.011	42.873	-0.083	-0.083	0.000	0.000	0.000	0.000
101	A	100	LEU	0	-0.010	-0.004	45.253	-0.119	-0.119	0.000	0.000	0.000	0.000
102	A	101	GLU	-1	-0.893	-0.935	47.149	-6.182	-6.182	0.000	0.000	0.000	0.000
103	A	102	LEU	0	-0.024	-0.012	45.147	-0.023	-0.023	0.000	0.000	0.000	0.000
104	A	103	VAL	0	-0.027	-0.002	41.819	-0.063	-0.063	0.000	0.000	0.000	0.000
105	A	104	SER	0	-0.033	-0.026	44.254	-0.033	-0.033	0.000	0.000	0.000	0.000
106	A	105	THR	0	-0.078	-0.052	46.043	0.044	0.044	0.000	0.000	0.000	0.000
107	A	106	ILE	0	-0.007	0.007	40.171	0.055	0.055	0.000	0.000	0.000	0.000
108	A	107	GLY	0	0.026	0.016	44.444	-0.048	-0.048	0.000	0.000	0.000	0.000
109	A	108	ILE	0	-0.011	0.009	46.794	0.039	0.039	0.000	0.000	0.000	0.000
110	A	109	HIS	1	0.807	0.882	41.593	7.612	7.612	0.000	0.000	0.000	0.000
111	A	110	THR	0	0.006	0.012	45.045	-0.097	-0.097	0.000	0.000	0.000	0.000
112	A	111	SER	0	0.031	0.014	46.877	0.003	0.003	0.000	0.000	0.000	0.000
113	A	112	ASN	0	-0.023	-0.024	45.799	-0.046	-0.046	0.000	0.000	0.000	0.000
114	A	113	VAL	0	0.003	0.014	42.494	-0.078	-0.078	0.000	0.000	0.000	0.000
115	A	114	GLY	0	0.033	0.010	45.735	0.031	0.031	0.000	0.000	0.000	0.000
116	A	115	VAL	0	0.011	0.009	48.595	0.095	0.095	0.000	0.000	0.000	0.000
117	A	116	PRO	0	-0.033	-0.025	47.615	0.087	0.087	0.000	0.000	0.000	0.000
118	A	117	VAL	0	0.056	0.034	46.078	0.064	0.064	0.000	0.000	0.000	0.000
119	A	118	LEU	0	-0.014	0.003	49.248	0.078	0.078	0.000	0.000	0.000	0.000
120	A	119	LEU	0	-0.026	-0.018	52.833	0.109	0.109	0.000	0.000	0.000	0.000
121	A	120	GLU	-1	-0.973	-0.974	47.809	-6.634	-6.634	0.000	0.000	0.000	0.000
122	A	121	VAL	0	0.059	0.022	50.965	0.090	0.090	0.000	0.000	0.000	0.000
123	A	122	LEU	0	-0.046	-0.023	53.524	0.126	0.126	0.000	0.000	0.000	0.000
124	A	123	GLU	-1	-0.826	-0.886	55.284	-5.376	-5.376	0.000	0.000	0.000	0.000
125	A	124	GLU	-1	-0.975	-0.976	51.008	-6.184	-6.184	0.000	0.000	0.000	0.000
126	A	125	GLU	-1	-0.960	-0.980	55.803	-5.542	-5.542	0.000	0.000	0.000	0.000
127	A	126	GLY	0	-0.042	-0.011	58.570	0.122	0.122	0.000	0.000	0.000	0.000
128	A	127	LEU	0	-0.074	-0.037	59.471	0.135	0.135	0.000	0.000	0.000	0.000
129	A	128	ARG	1	0.707	0.816	56.726	5.676	5.676	0.000	0.000	0.000	0.000
130	A	129	LYS	1	0.876	0.917	60.943	5.014	5.014	0.000	0.000	0.000	0.000
131	A	130	GLY	0	0.000	0.002	59.340	0.067	0.067	0.000	0.000	0.000	0.000
132	A	131	ALA	0	-0.016	-0.003	59.016	0.032	0.032	0.000	0.000	0.000	0.000
133	A	132	PRO	0	-0.020	-0.001	60.930	0.068	0.068	0.000	0.000	0.000	0.000
134	A	133	PRO	0	-0.023	-0.029	63.347	-0.060	-0.060	0.000	0.000	0.000	0.000
135	A	134	LEU	0	-0.014	0.009	60.401	0.035	0.035	0.000	0.000	0.000	0.000
136	A	135	ASP	-1	-0.804	-0.891	64.534	-4.847	-4.847	0.000	0.000	0.000	0.000
137	A	136	GLU	-1	-0.929	-0.969	66.189	-4.606	-4.606	0.000	0.000	0.000	0.000
138	A	137	ARG	1	0.800	0.867	64.522	4.973	4.973	0.000	0.000	0.000	0.000
139	A	138	ARG	1	0.843	0.902	61.943	5.046	5.046	0.000	0.000	0.000	0.000
140	A	139	GLN	0	-0.043	-0.035	61.858	-0.080	-0.080	0.000	0.000	0.000	0.000
141	A	140	LYS	1	0.874	0.935	62.797	4.911	4.911	0.000	0.000	0.000	0.000
142	A	141	LEU	0	0.015	0.007	60.097	-0.076	-0.076	0.000	0.000	0.000	0.000
143	A	142	LYS	1	0.836	0.916	56.655	5.551	5.551	0.000	0.000	0.000	0.000
144	A	143	ALA	0	0.042	0.024	58.115	-0.099	-0.099	0.000	0.000	0.000	0.000
145	A	144	GLU	-1	-0.871	-0.918	59.518	-5.199	-5.199	0.000	0.000	0.000	0.000
146	A	145	PHE	0	-0.019	-0.008	50.611	-0.109	-0.109	0.000	0.000	0.000	0.000
147	A	146	GLU	-1	-0.921	-0.981	54.547	-5.881	-5.881	0.000	0.000	0.000	0.000
148	A	147	THR	0	-0.073	-0.050	54.984	-0.075	-0.075	0.000	0.000	0.000	0.000
149	A	148	ASN	0	-0.042	-0.016	55.541	-0.053	-0.053	0.000	0.000	0.000	0.000
150	A	149	ARG	1	0.857	0.928	50.624	6.163	6.163	0.000	0.000	0.000	0.000
151	A	150	GLY	0	0.001	0.013	50.304	-0.160	-0.160	0.000	0.000	0.000	0.000
152	A	151	TYR	0	-0.102	-0.052	47.704	-0.118	-0.118	0.000	0.000	0.000	0.000
153	A	152	TRP	0	0.070	0.016	50.555	0.040	0.040	0.000	0.000	0.000	0.000
154	A	153	HIS	0	0.002	-0.011	45.104	-0.058	-0.058	0.000	0.000	0.000	0.000
155	A	154	PRO	0	0.044	0.015	48.883	0.084	0.084	0.000	0.000	0.000	0.000
156	A	155	THR	0	0.002	-0.005	47.149	0.136	0.136	0.000	0.000	0.000	0.000
157	A	156	TRP	0	-0.034	-0.007	48.002	0.068	0.068	0.000	0.000	0.000	0.000
158	A	157	GLU	-1	-0.801	-0.874	52.511	-5.570	-5.570	0.000	0.000	0.000	0.000
159	A	158	GLY	0	0.066	0.020	53.643	0.109	0.109	0.000	0.000	0.000	0.000
160	A	159	LEU	0	-0.028	-0.018	52.557	0.055	0.055	0.000	0.000	0.000	0.000
161	A	160	LEU	0	-0.027	-0.005	55.020	0.096	0.096	0.000	0.000	0.000	0.000
162	A	161	GLU	-1	-0.791	-0.864	57.861	-5.408	-5.408	0.000	0.000	0.000	0.000
163	A	162	LEU	0	-0.019	-0.009	56.055	0.112	0.112	0.000	0.000	0.000	0.000
164	A	163	ASP	-1	-0.845	-0.919	57.537	-5.412	-5.412	0.000	0.000	0.000	0.000
165	A	164	PRO	0	0.005	-0.004	58.686	-0.078	-0.078	0.000	0.000	0.000	0.000
166	A	165	ASP	-1	-0.814	-0.880	60.976	-5.051	-5.051	0.000	0.000	0.000	0.000
167	A	166	LEU	0	-0.001	-0.007	54.100	-0.058	-0.058	0.000	0.000	0.000	0.000
168	A	167	PHE	0	-0.043	-0.022	54.971	-0.122	-0.122	0.000	0.000	0.000	0.000
169	A	168	GLU	-1	-0.854	-0.917	56.921	-5.164	-5.164	0.000	0.000	0.000	0.000
170	A	169	ALA	0	0.024	0.010	58.256	-0.041	-0.041	0.000	0.000	0.000	0.000
171	A	170	TYR	0	0.034	0.004	48.739	-0.122	-0.122	0.000	0.000	0.000	0.000
172	A	171	VAL	0	-0.018	0.013	54.001	-0.124	-0.124	0.000	0.000	0.000	0.000
173	A	172	GLU	-1	-0.783	-0.842	55.723	-5.479	-5.479	0.000	0.000	0.000	0.000
174	A	173	PHE	0	-0.027	-0.015	50.474	-0.057	-0.057	0.000	0.000	0.000	0.000
175	A	174	SER	0	-0.046	-0.046	50.560	-0.083	-0.083	0.000	0.000	0.000	0.000
176	A	175	SER	0	-0.042	-0.046	51.779	-0.114	-0.114	0.000	0.000	0.000	0.000
177	A	176	VAL	0	-0.009	0.011	54.465	0.040	0.040	0.000	0.000	0.000	0.000
178	A	177	PRO	0	0.049	0.011	50.010	0.037	0.037	0.000	0.000	0.000	0.000
179	A	178	TRP	0	-0.064	-0.034	47.480	-0.035	-0.035	0.000	0.000	0.000	0.000
180	A	179	ARG	1	0.779	0.875	53.406	5.567	5.567	0.000	0.000	0.000	0.000
181	A	180	THR	0	-0.015	-0.015	56.111	0.110	0.110	0.000	0.000	0.000	0.000
182	A	181	GLY	0	-0.008	0.024	52.520	0.006	0.006	0.000	0.000	0.000	0.000
183	A	182	VAL	0	-0.053	-0.038	50.821	0.078	0.078	0.000	0.000	0.000	0.000
184	A	183	LEU	0	-0.056	-0.012	45.395	-0.070	-0.070	0.000	0.000	0.000	0.000
185	A	184	SER	0	0.027	0.004	45.331	0.071	0.071	0.000	0.000	0.000	0.000
186	A	185	PRO	0	0.037	0.008	46.338	-0.129	-0.129	0.000	0.000	0.000	0.000
187	A	186	LYS	1	0.824	0.909	39.604	7.971	7.971	0.000	0.000	0.000	0.000
188	A	187	ILE	0	0.017	0.013	41.813	-0.194	-0.194	0.000	0.000	0.000	0.000
189	A	188	LYS	1	0.838	0.916	42.843	6.408	6.408	0.000	0.000	0.000	0.000
190	A	189	GLU	-1	-0.737	-0.866	42.001	-7.410	-7.410	0.000	0.000	0.000	0.000
191	A	190	PHE	0	-0.005	-0.009	38.007	-0.203	-0.203	0.000	0.000	0.000	0.000
192	A	191	MET	0	0.005	0.017	38.862	-0.225	-0.225	0.000	0.000	0.000	0.000
193	A	192	TYR	0	-0.003	0.006	40.360	-0.070	-0.070	0.000	0.000	0.000	0.000
194	A	193	CYS	0	-0.091	-0.049	36.287	-0.150	-0.150	0.000	0.000	0.000	0.000
195	A	194	ALA	0	0.005	0.005	35.518	-0.259	-0.259	0.000	0.000	0.000	0.000
196	A	195	PHE	0	0.010	0.013	35.611	-0.200	-0.200	0.000	0.000	0.000	0.000
197	A	196	ASP	-1	-0.817	-0.936	36.753	-8.158	-8.158	0.000	0.000	0.000	0.000
198	A	197	ALA	0	-0.037	-0.026	32.022	-0.158	-0.158	0.000	0.000	0.000	0.000
199	A	198	SER	0	0.053	0.046	31.743	-0.438	-0.438	0.000	0.000	0.000	0.000
200	A	199	ALA	0	0.007	-0.009	29.074	0.105	0.105	0.000	0.000	0.000	0.000
201	A	200	THR	0	-0.034	-0.008	30.957	0.107	0.107	0.000	0.000	0.000	0.000
202	A	201	HIS	0	-0.001	0.012	34.253	0.422	0.422	0.000	0.000	0.000	0.000
203	A	202	LEU	0	-0.002	0.008	29.782	0.029	0.029	0.000	0.000	0.000	0.000
204	A	203	TYR	0	0.045	0.043	33.864	0.063	0.063	0.000	0.000	0.000	0.000
205	A	204	VAL	0	0.028	-0.010	33.272	0.159	0.159	0.000	0.000	0.000	0.000
206	A	205	PRO	0	-0.035	-0.017	36.066	0.040	0.040	0.000	0.000	0.000	0.000
207	A	206	GLY	0	0.015	0.027	39.761	0.154	0.154	0.000	0.000	0.000	0.000
208	A	207	LEU	0	0.025	0.012	33.012	0.082	0.082	0.000	0.000	0.000	0.000
209	A	208	LYS	1	0.940	0.966	36.674	8.630	8.630	0.000	0.000	0.000	0.000
210	A	209	LEU	0	-0.057	-0.020	38.053	0.067	0.067	0.000	0.000	0.000	0.000
211	A	210	HIS	1	0.858	0.913	39.971	7.636	7.636	0.000	0.000	0.000	0.000
212	A	211	ILE	0	0.074	0.032	33.976	0.046	0.046	0.000	0.000	0.000	0.000
213	A	212	ARG	1	0.902	0.965	38.185	7.695	7.695	0.000	0.000	0.000	0.000
214	A	213	ASN	0	-0.035	-0.032	40.698	0.068	0.068	0.000	0.000	0.000	0.000
215	A	214	ALA	0	0.044	0.023	39.205	0.112	0.112	0.000	0.000	0.000	0.000
216	A	215	LEU	0	-0.035	-0.015	36.352	0.050	0.050	0.000	0.000	0.000	0.000
217	A	216	ARG	1	0.900	0.950	40.423	7.284	7.284	0.000	0.000	0.000	0.000
218	A	217	TYR	0	-0.010	0.000	43.760	0.208	0.208	0.000	0.000	0.000	0.000
219	A	218	GLY	0	0.019	0.014	42.447	0.024	0.024	0.000	0.000	0.000	0.000
220	A	219	ALA	0	-0.019	-0.015	37.766	-0.084	-0.084	0.000	0.000	0.000	0.000
221	A	220	THR	0	-0.031	-0.034	33.982	0.043	0.043	0.000	0.000	0.000	0.000
222	A	221	ALA	0	0.029	0.004	31.285	-0.049	-0.049	0.000	0.000	0.000	0.000
223	A	222	GLU	-1	-0.890	-0.927	29.720	-10.335	-10.335	0.000	0.000	0.000	0.000
224	A	223	GLU	-1	-0.767	-0.871	31.023	-8.680	-8.680	0.000	0.000	0.000	0.000
225	A	224	LEU	0	-0.008	-0.007	33.244	-0.024	-0.024	0.000	0.000	0.000	0.000
226	A	225	MET	0	-0.038	-0.007	25.241	-0.165	-0.165	0.000	0.000	0.000	0.000
227	A	226	GLU	-1	-0.739	-0.867	28.786	-10.430	-10.430	0.000	0.000	0.000	0.000
228	A	227	LEU	0	0.010	0.001	30.268	-0.029	-0.029	0.000	0.000	0.000	0.000
229	A	228	LEU	0	0.001	-0.009	28.578	-0.011	-0.011	0.000	0.000	0.000	0.000
230	A	229	GLU	-1	-0.865	-0.912	25.263	-12.624	-12.624	0.000	0.000	0.000	0.000
231	A	230	ILE	0	-0.004	-0.002	27.482	-0.165	-0.165	0.000	0.000	0.000	0.000
232	A	231	VAL	0	-0.002	0.004	30.365	-0.015	-0.015	0.000	0.000	0.000	0.000
233	A	232	SER	0	-0.038	-0.026	25.166	-0.080	-0.080	0.000	0.000	0.000	0.000
234	A	233	VAL	0	-0.033	-0.007	26.311	-0.349	-0.349	0.000	0.000	0.000	0.000
235	A	234	THR	0	-0.020	-0.014	27.577	-0.082	-0.082	0.000	0.000	0.000	0.000
236	A	235	GLY	0	0.024	0.016	26.894	0.213	0.213	0.000	0.000	0.000	0.000
237	A	236	ILE	0	-0.053	-0.022	25.567	-0.067	-0.067	0.000	0.000	0.000	0.000
238	A	237	HIS	1	0.785	0.867	27.953	9.891	9.891	0.000	0.000	0.000	0.000
239	A	238	GLY	0	0.013	0.019	29.656	0.291	0.291	0.000	0.000	0.000	0.000
240	A	239	ALA	0	-0.012	-0.007	26.711	0.084	0.084	0.000	0.000	0.000	0.000
241	A	240	GLU	-1	-0.776	-0.871	28.821	-9.698	-9.698	0.000	0.000	0.000	0.000
242	A	241	LEU	0	0.004	0.003	31.934	0.242	0.242	0.000	0.000	0.000	0.000
243	A	242	GLY	0	0.020	0.004	31.245	0.222	0.222	0.000	0.000	0.000	0.000
244	A	243	ALA	0	0.010	0.013	30.149	0.099	0.099	0.000	0.000	0.000	0.000
245	A	244	PRO	0	0.054	0.011	31.803	0.105	0.105	0.000	0.000	0.000	0.000
246	A	245	LEU	0	-0.028	-0.008	34.948	0.233	0.233	0.000	0.000	0.000	0.000
247	A	246	LEU	0	0.015	0.017	28.648	0.164	0.164	0.000	0.000	0.000	0.000
248	A	247	GLU	-1	-0.721	-0.801	32.643	-9.466	-9.466	0.000	0.000	0.000	0.000
249	A	248	ALA	0	-0.013	-0.006	34.533	0.207	0.207	0.000	0.000	0.000	0.000
250	A	249	ALA	0	-0.065	-0.036	35.081	0.250	0.250	0.000	0.000	0.000	0.000
251	A	250	LEU	0	0.025	0.013	30.646	0.151	0.151	0.000	0.000	0.000	0.000
252	A	251	LYS	1	0.975	0.988	35.218	7.981	7.981	0.000	0.000	0.000	0.000
253	A	252	ARG	1	0.918	0.963	38.278	8.134	8.134	0.000	0.000	0.000	0.000
254	A	253	SER	0	-0.079	-0.047	36.549	0.106	0.106	0.000	0.000	0.000	0.000
255	A	254	GLY	0	0.034	0.018	38.969	0.027	0.027	0.000	0.000	0.000	0.000
256	A	255	ALA	0	-0.040	-0.018	33.896	-0.014	-0.014	0.000	0.000	0.000	0.000
257	A	256	ALA	0	-0.077	-0.041	35.012	-0.237	-0.237	0.000	0.000	0.000	0.000
258	A	257	ALA	-1	-0.940	-0.947	37.248	-7.858	-7.858	0.000	0.000	0.000	0.000

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