FMO DATABASE

FMODB ID: 2M67R

Calculation Name: 5HSX-A-Xray547

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 5HSX

Chain ID: A

ChEMBL ID:

UniProt ID: Q13YM5

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	280
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-3984889.857547
FMO2-HF: Nuclear repulsion	3877545.890517
FMO2-HF: Total energy	-107343.96703
FMO2-MP2: Total energy	-107668.358585

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:11:SER)

Summations of interaction energy for fragment #1(A:11: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.
-162.708	-168.923	27.716	-13.28	-8.221	-0.109

Interaction energy analysis for fragmet #1(A:11:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.743 / q_NPA : 0.843

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	13	GLU	-1	-0.914	-0.941	3.835	-28.423	-27.223	0.000	-0.477	-0.724	0.001
27	A	37	ARG	0	-0.046	-0.039	2.635	4.078	5.248	0.066	-0.588	-0.647	0.000
28	A	38	GLN	0	0.054	0.029	3.847	1.474	1.602	-0.001	-0.028	-0.099	0.000
31	A	41	GLU	-1	-0.800	-0.870	1.645	-119.115	-127.828	27.651	-12.187	-6.751	-0.110
4	A	14	VAL	0	-0.028	-0.030	6.395	2.272	2.272	0.000	0.000	0.000	0.000
5	A	15	THR	0	0.033	0.021	8.819	1.416	1.416	0.000	0.000	0.000	0.000
6	A	16	PRO	0	-0.038	-0.029	12.150	0.747	0.747	0.000	0.000	0.000	0.000
7	A	17	LEU	0	-0.016	-0.006	14.898	0.514	0.514	0.000	0.000	0.000	0.000
8	A	18	SER	0	-0.028	-0.035	18.459	1.081	1.081	0.000	0.000	0.000	0.000
9	A	19	ALA	0	-0.010	-0.008	18.597	-0.636	-0.636	0.000	0.000	0.000	0.000
10	A	20	HIS	0	-0.028	-0.017	19.234	-0.575	-0.575	0.000	0.000	0.000	0.000
11	A	21	ILE	0	-0.023	-0.004	18.703	-0.046	-0.046	0.000	0.000	0.000	0.000
12	A	22	GLY	0	0.043	0.052	17.655	0.387	0.387	0.000	0.000	0.000	0.000
13	A	23	ALA	0	-0.006	-0.004	12.578	-0.053	-0.053	0.000	0.000	0.000	0.000
14	A	24	GLU	-1	-0.815	-0.883	13.860	-18.535	-18.535	0.000	0.000	0.000	0.000
15	A	25	ILE	0	-0.042	-0.022	8.058	-1.613	-1.613	0.000	0.000	0.000	0.000
16	A	26	HIS	0	0.001	-0.008	8.985	1.162	1.162	0.000	0.000	0.000	0.000
17	A	27	GLY	0	0.028	0.006	6.252	-5.136	-5.136	0.000	0.000	0.000	0.000
18	A	28	VAL	0	-0.076	-0.042	5.682	-7.015	-7.015	0.000	0.000	0.000	0.000
19	A	29	ASP	-1	-0.805	-0.863	7.895	-19.695	-19.695	0.000	0.000	0.000	0.000
20	A	30	LEU	0	-0.022	-0.025	10.938	-0.478	-0.478	0.000	0.000	0.000	0.000
21	A	31	THR	0	-0.074	-0.066	13.175	1.649	1.649	0.000	0.000	0.000	0.000
22	A	32	GLN	0	-0.035	-0.009	11.919	1.691	1.691	0.000	0.000	0.000	0.000
23	A	33	LYS	1	0.845	0.923	13.224	19.139	19.139	0.000	0.000	0.000	0.000
24	A	34	LEU	0	-0.021	-0.011	8.365	-1.406	-1.406	0.000	0.000	0.000	0.000
25	A	35	GLU	-1	-0.851	-0.934	6.856	-27.276	-27.276	0.000	0.000	0.000	0.000
26	A	36	ALA	0	0.003	-0.007	8.336	-2.291	-2.291	0.000	0.000	0.000	0.000
29	A	39	ILE	0	0.007	0.018	5.757	2.116	2.116	0.000	0.000	0.000	0.000
30	A	40	ALA	0	0.015	0.005	7.904	1.888	1.888	0.000	0.000	0.000	0.000
32	A	42	ILE	0	0.023	0.008	6.286	3.589	3.589	0.000	0.000	0.000	0.000
33	A	43	ARG	1	0.793	0.872	8.886	21.633	21.633	0.000	0.000	0.000	0.000
34	A	44	ALA	0	0.003	-0.001	8.206	2.141	2.141	0.000	0.000	0.000	0.000
35	A	45	ALA	0	-0.010	-0.008	8.426	2.059	2.059	0.000	0.000	0.000	0.000
36	A	46	LEU	0	-0.004	0.003	10.267	1.987	1.987	0.000	0.000	0.000	0.000
37	A	47	LEU	0	-0.036	-0.013	13.505	1.568	1.568	0.000	0.000	0.000	0.000
38	A	48	LYS	1	0.908	0.969	11.530	22.331	22.331	0.000	0.000	0.000	0.000
39	A	49	TRP	0	0.028	0.000	11.250	1.465	1.465	0.000	0.000	0.000	0.000
40	A	50	ARG	1	0.790	0.877	15.563	16.321	16.321	0.000	0.000	0.000	0.000
41	A	51	VAL	0	-0.022	-0.026	17.710	0.485	0.485	0.000	0.000	0.000	0.000
42	A	52	VAL	0	-0.033	-0.007	12.280	-0.464	-0.464	0.000	0.000	0.000	0.000
43	A	53	PHE	0	0.002	-0.008	14.847	0.970	0.970	0.000	0.000	0.000	0.000
44	A	54	PHE	0	0.037	0.016	10.207	-1.479	-1.479	0.000	0.000	0.000	0.000
45	A	55	ARG	1	0.832	0.890	14.793	18.112	18.112	0.000	0.000	0.000	0.000
46	A	56	GLU	-1	-0.875	-0.944	15.352	-17.289	-17.289	0.000	0.000	0.000	0.000
47	A	57	GLN	0	0.008	0.011	12.679	-0.595	-0.595	0.000	0.000	0.000	0.000
48	A	58	PHE	0	-0.018	-0.017	16.981	0.945	0.945	0.000	0.000	0.000	0.000
49	A	59	LEU	0	-0.012	0.018	16.182	0.222	0.222	0.000	0.000	0.000	0.000
50	A	60	THR	0	0.047	0.014	20.223	0.718	0.718	0.000	0.000	0.000	0.000
51	A	61	HIS	0	0.044	0.018	22.071	-0.924	-0.924	0.000	0.000	0.000	0.000
52	A	62	GLU	-1	-0.886	-0.936	22.531	-13.257	-13.257	0.000	0.000	0.000	0.000
53	A	63	GLN	0	0.032	0.026	18.239	-0.001	-0.001	0.000	0.000	0.000	0.000
54	A	64	HIS	0	0.013	0.026	18.300	-0.642	-0.642	0.000	0.000	0.000	0.000
55	A	65	VAL	0	0.052	0.038	19.626	-0.638	-0.638	0.000	0.000	0.000	0.000
56	A	66	ALA	0	0.007	0.001	18.424	-0.392	-0.392	0.000	0.000	0.000	0.000
57	A	67	PHE	0	0.024	0.010	12.036	-0.909	-0.909	0.000	0.000	0.000	0.000
58	A	68	SER	0	0.011	-0.022	15.957	-0.653	-0.653	0.000	0.000	0.000	0.000
59	A	69	ALA	0	0.022	0.005	18.260	-0.214	-0.214	0.000	0.000	0.000	0.000
60	A	70	GLN	0	-0.063	-0.014	12.577	-0.217	-0.217	0.000	0.000	0.000	0.000
61	A	71	PHE	0	-0.038	-0.019	11.370	-0.877	-0.877	0.000	0.000	0.000	0.000
62	A	72	GLY	0	0.017	0.006	16.450	0.436	0.436	0.000	0.000	0.000	0.000
63	A	73	GLU	-1	-0.881	-0.932	20.261	-11.809	-11.809	0.000	0.000	0.000	0.000
64	A	74	LEU	0	0.023	0.000	21.620	-0.099	-0.099	0.000	0.000	0.000	0.000
65	A	75	THR	0	-0.033	0.004	24.877	0.219	0.219	0.000	0.000	0.000	0.000
66	A	76	LEU	0	0.020	0.017	28.355	0.006	0.006	0.000	0.000	0.000	0.000
67	A	77	GLY	0	0.043	0.030	30.675	-0.106	-0.106	0.000	0.000	0.000	0.000
68	A	78	HIS	0	-0.002	-0.029	31.190	0.278	0.278	0.000	0.000	0.000	0.000
69	A	79	PRO	0	0.023	0.002	34.331	0.093	0.093	0.000	0.000	0.000	0.000
70	A	80	VAL	0	-0.020	-0.003	36.538	0.254	0.254	0.000	0.000	0.000	0.000
71	A	81	PHE	0	-0.036	-0.022	38.401	0.015	0.015	0.000	0.000	0.000	0.000
72	A	82	GLY	0	0.027	-0.005	34.335	-0.134	-0.134	0.000	0.000	0.000	0.000
73	A	83	HIS	0	-0.030	-0.004	33.280	-0.470	-0.470	0.000	0.000	0.000	0.000
74	A	84	VAL	0	-0.013	-0.011	29.325	-0.062	-0.062	0.000	0.000	0.000	0.000
75	A	85	GLU	-1	-0.865	-0.920	32.689	-8.758	-8.758	0.000	0.000	0.000	0.000
76	A	86	GLY	0	-0.021	-0.013	31.948	-0.304	-0.304	0.000	0.000	0.000	0.000
77	A	87	HIS	0	-0.023	-0.005	26.535	-0.452	-0.452	0.000	0.000	0.000	0.000
78	A	88	PRO	0	0.027	0.020	29.792	0.004	0.004	0.000	0.000	0.000	0.000
79	A	89	GLU	-1	-0.853	-0.936	26.249	-11.327	-11.327	0.000	0.000	0.000	0.000
80	A	90	VAL	0	-0.073	-0.033	25.499	-0.365	-0.365	0.000	0.000	0.000	0.000
81	A	91	TYR	0	-0.024	-0.006	27.994	0.381	0.381	0.000	0.000	0.000	0.000
82	A	92	SER	0	0.010	-0.009	29.112	-0.445	-0.445	0.000	0.000	0.000	0.000
83	A	93	ILE	0	-0.058	-0.028	28.215	0.277	0.277	0.000	0.000	0.000	0.000
84	A	94	SER	0	0.024	0.013	32.010	0.002	0.002	0.000	0.000	0.000	0.000
85	A	95	LYS	1	0.825	0.914	35.307	7.995	7.995	0.000	0.000	0.000	0.000
86	A	96	TYR	-1	-0.910	-0.962	34.375	-9.275	-9.275	0.000	0.000	0.000	0.000
87	A	97	ARG	1	0.870	0.924	34.644	8.996	8.996	0.000	0.000	0.000	0.000
88	A	98	LYS	1	0.845	0.896	38.602	7.845	7.845	0.000	0.000	0.000	0.000
89	A	99	ALA	0	0.041	0.036	42.256	-0.017	-0.017	0.000	0.000	0.000	0.000
90	A	100	THR	0	-0.055	-0.036	44.994	-0.088	-0.088	0.000	0.000	0.000	0.000
91	A	101	ARG	1	0.805	0.897	47.249	6.226	6.226	0.000	0.000	0.000	0.000
92	A	102	PHE	0	0.047	0.000	48.017	-0.126	-0.126	0.000	0.000	0.000	0.000
93	A	103	GLU	-1	-0.797	-0.876	48.876	-6.153	-6.153	0.000	0.000	0.000	0.000
94	A	104	GLY	0	0.009	0.009	48.358	0.067	0.067	0.000	0.000	0.000	0.000
95	A	105	GLN	0	-0.042	-0.018	46.895	-0.026	-0.026	0.000	0.000	0.000	0.000
96	A	106	THR	0	0.006	0.005	42.348	0.014	0.014	0.000	0.000	0.000	0.000
97	A	107	LEU	0	0.010	0.014	44.948	0.060	0.060	0.000	0.000	0.000	0.000
98	A	108	GLN	0	0.012	-0.006	39.956	-0.130	-0.130	0.000	0.000	0.000	0.000
99	A	109	ARG	1	0.856	0.914	40.973	7.361	7.361	0.000	0.000	0.000	0.000
100	A	110	PRO	0	0.023	0.011	36.974	-0.124	-0.124	0.000	0.000	0.000	0.000
101	A	111	TRP	0	0.045	0.021	35.433	-0.254	-0.254	0.000	0.000	0.000	0.000
102	A	112	THR	0	-0.021	-0.014	36.419	-0.070	-0.070	0.000	0.000	0.000	0.000
103	A	113	GLY	0	0.053	0.028	35.753	-0.121	-0.121	0.000	0.000	0.000	0.000
104	A	114	TRP	0	0.015	0.022	27.808	-0.439	-0.439	0.000	0.000	0.000	0.000
105	A	115	HIS	0	-0.093	-0.047	30.965	0.099	0.099	0.000	0.000	0.000	0.000
106	A	116	THR	0	0.056	0.018	27.072	-0.261	-0.261	0.000	0.000	0.000	0.000
107	A	117	ASP	-1	-0.791	-0.875	27.091	-11.458	-11.458	0.000	0.000	0.000	0.000
108	A	118	VAL	0	0.042	0.011	29.291	-0.019	-0.019	0.000	0.000	0.000	0.000
109	A	119	THR	0	0.008	0.007	30.706	0.119	0.119	0.000	0.000	0.000	0.000
110	A	120	ALA	0	-0.013	-0.006	33.141	0.168	0.168	0.000	0.000	0.000	0.000
111	A	121	ALA	0	0.047	0.046	33.907	0.267	0.267	0.000	0.000	0.000	0.000
112	A	122	VAL	0	0.042	0.001	34.797	-0.141	-0.141	0.000	0.000	0.000	0.000
113	A	123	ASN	0	-0.015	-0.026	30.802	0.225	0.225	0.000	0.000	0.000	0.000
114	A	124	PRO	0	-0.024	0.000	29.147	-0.155	-0.155	0.000	0.000	0.000	0.000
115	A	125	PRO	0	0.035	0.029	25.842	-0.250	-0.250	0.000	0.000	0.000	0.000
116	A	126	TRP	0	0.011	-0.013	16.618	-0.297	-0.297	0.000	0.000	0.000	0.000
117	A	127	ALA	0	-0.008	-0.006	19.702	-0.282	-0.282	0.000	0.000	0.000	0.000
118	A	128	SER	0	-0.010	-0.020	21.610	0.427	0.427	0.000	0.000	0.000	0.000
119	A	129	ILE	0	-0.014	0.010	17.509	-0.681	-0.681	0.000	0.000	0.000	0.000
120	A	130	LEU	0	-0.030	-0.006	20.596	0.723	0.723	0.000	0.000	0.000	0.000
121	A	131	ARG	1	0.820	0.888	20.793	13.127	13.127	0.000	0.000	0.000	0.000
122	A	132	GLY	0	0.045	0.015	22.364	0.750	0.750	0.000	0.000	0.000	0.000
123	A	133	VAL	0	-0.037	-0.012	23.996	-0.375	-0.375	0.000	0.000	0.000	0.000
124	A	134	THR	0	-0.014	-0.009	26.412	0.193	0.193	0.000	0.000	0.000	0.000
125	A	135	ILE	0	-0.024	-0.013	25.852	-0.029	-0.029	0.000	0.000	0.000	0.000
126	A	136	PRO	0	0.035	0.021	29.261	0.061	0.061	0.000	0.000	0.000	0.000
127	A	137	PRO	0	0.002	0.015	30.269	-0.367	-0.367	0.000	0.000	0.000	0.000
128	A	138	TYR	0	-0.025	-0.019	30.777	-0.370	-0.370	0.000	0.000	0.000	0.000
129	A	139	GLY	0	0.074	0.049	32.188	0.258	0.258	0.000	0.000	0.000	0.000
130	A	140	GLY	0	0.010	-0.017	31.298	-0.288	-0.288	0.000	0.000	0.000	0.000
131	A	141	ASP	-1	-0.814	-0.895	27.994	-11.586	-11.586	0.000	0.000	0.000	0.000
132	A	142	THR	0	-0.071	-0.033	25.643	0.205	0.205	0.000	0.000	0.000	0.000
133	A	143	GLN	0	0.015	0.012	25.819	-0.466	-0.466	0.000	0.000	0.000	0.000
134	A	144	TRP	0	0.018	0.004	22.838	0.111	0.111	0.000	0.000	0.000	0.000
135	A	145	THR	0	-0.027	-0.024	24.955	-0.061	-0.061	0.000	0.000	0.000	0.000
136	A	146	ASN	0	0.020	0.006	21.197	0.087	0.087	0.000	0.000	0.000	0.000
137	A	147	LEU	0	0.025	0.006	24.213	0.389	0.389	0.000	0.000	0.000	0.000
138	A	148	VAL	0	0.028	0.029	22.493	0.477	0.477	0.000	0.000	0.000	0.000
139	A	149	ALA	0	-0.028	-0.014	23.625	0.350	0.350	0.000	0.000	0.000	0.000
140	A	150	ALA	0	0.038	0.018	25.454	0.403	0.403	0.000	0.000	0.000	0.000
141	A	151	TYR	0	-0.028	-0.035	28.223	0.339	0.339	0.000	0.000	0.000	0.000
142	A	152	GLN	0	-0.014	-0.019	23.249	0.328	0.328	0.000	0.000	0.000	0.000
143	A	153	LYS	1	0.904	0.956	27.446	10.645	10.645	0.000	0.000	0.000	0.000
144	A	154	LEU	0	0.012	0.035	30.881	0.318	0.318	0.000	0.000	0.000	0.000
145	A	155	SER	0	0.018	0.002	33.744	-0.117	-0.117	0.000	0.000	0.000	0.000
146	A	156	ALA	0	0.039	0.012	35.816	-0.017	-0.017	0.000	0.000	0.000	0.000
147	A	157	PRO	0	0.018	0.010	36.767	-0.032	-0.032	0.000	0.000	0.000	0.000
148	A	158	LEU	0	0.040	0.021	37.402	0.051	0.051	0.000	0.000	0.000	0.000
149	A	159	ARG	1	0.882	0.953	31.685	9.212	9.212	0.000	0.000	0.000	0.000
150	A	160	SER	0	0.015	-0.008	35.433	-0.068	-0.068	0.000	0.000	0.000	0.000
151	A	161	PHE	0	-0.023	0.002	37.889	0.097	0.097	0.000	0.000	0.000	0.000
152	A	162	VAL	0	-0.002	-0.020	34.692	0.019	0.019	0.000	0.000	0.000	0.000
153	A	163	ASP	-1	-0.777	-0.875	33.645	-9.155	-9.155	0.000	0.000	0.000	0.000
154	A	164	GLY	0	0.001	0.010	35.951	-0.050	-0.050	0.000	0.000	0.000	0.000
155	A	165	LEU	0	-0.047	-0.003	38.530	0.184	0.184	0.000	0.000	0.000	0.000
156	A	166	ARG	1	0.803	0.864	36.969	7.850	7.850	0.000	0.000	0.000	0.000
157	A	167	GLY	0	0.031	0.005	39.065	0.184	0.184	0.000	0.000	0.000	0.000
158	A	168	ILE	0	-0.024	-0.004	39.152	-0.165	-0.165	0.000	0.000	0.000	0.000
159	A	169	HIS	0	0.038	0.027	33.884	-0.042	-0.042	0.000	0.000	0.000	0.000
160	A	170	ARG	1	0.925	0.953	38.923	7.144	7.144	0.000	0.000	0.000	0.000
161	A	171	PHE	0	0.016	-0.007	38.411	-0.151	-0.151	0.000	0.000	0.000	0.000
162	A	172	THR	0	-0.027	-0.020	40.545	0.120	0.120	0.000	0.000	0.000	0.000
163	A	173	PRO	-1	-0.832	-0.882	41.364	-7.129	-7.129	0.000	0.000	0.000	0.000
164	A	190	ARG	1	0.866	0.915	42.069	6.926	6.926	0.000	0.000	0.000	0.000
165	A	191	ILE	0	-0.028	0.000	41.967	-0.134	-0.134	0.000	0.000	0.000	0.000
166	A	192	LEU	0	-0.016	0.004	36.920	-0.039	-0.039	0.000	0.000	0.000	0.000
167	A	193	VAL	0	-0.009	-0.016	40.939	0.026	0.026	0.000	0.000	0.000	0.000
168	A	194	THR	0	0.026	0.004	36.530	0.018	0.018	0.000	0.000	0.000	0.000
169	A	195	GLU	-1	-0.855	-0.899	39.464	-7.600	-7.600	0.000	0.000	0.000	0.000
170	A	196	HIS	1	0.785	0.885	34.145	8.950	8.950	0.000	0.000	0.000	0.000
171	A	197	PRO	0	0.048	0.031	33.118	0.264	0.264	0.000	0.000	0.000	0.000
172	A	198	LEU	0	0.010	-0.010	34.553	-0.175	-0.175	0.000	0.000	0.000	0.000
173	A	199	VAL	0	-0.044	-0.013	30.453	-0.227	-0.227	0.000	0.000	0.000	0.000
174	A	200	ARG	1	0.874	0.948	26.933	11.360	11.360	0.000	0.000	0.000	0.000
175	A	201	VAL	0	0.008	0.006	26.733	-0.260	-0.260	0.000	0.000	0.000	0.000
176	A	202	HIS	0	-0.026	-0.026	19.513	0.275	0.275	0.000	0.000	0.000	0.000
177	A	203	PRO	0	-0.003	-0.007	22.750	-0.039	-0.039	0.000	0.000	0.000	0.000
178	A	204	GLU	-1	-0.751	-0.834	17.133	-17.385	-17.385	0.000	0.000	0.000	0.000
179	A	205	THR	0	-0.025	-0.042	17.423	-0.261	-0.261	0.000	0.000	0.000	0.000
180	A	206	GLY	0	0.016	0.018	20.049	0.223	0.223	0.000	0.000	0.000	0.000
181	A	207	GLU	-1	-0.833	-0.853	20.005	-14.004	-14.004	0.000	0.000	0.000	0.000
182	A	208	ARG	1	0.871	0.932	24.014	9.732	9.732	0.000	0.000	0.000	0.000
183	A	209	ALA	0	0.034	0.013	25.416	-0.087	-0.087	0.000	0.000	0.000	0.000
184	A	210	LEU	0	-0.019	-0.020	27.308	0.318	0.318	0.000	0.000	0.000	0.000
185	A	211	TYR	0	0.014	0.010	27.776	-0.018	-0.018	0.000	0.000	0.000	0.000
186	A	212	VAL	0	0.007	-0.021	31.303	0.198	0.198	0.000	0.000	0.000	0.000
187	A	213	SER	0	0.025	0.002	32.069	0.175	0.175	0.000	0.000	0.000	0.000
188	A	214	PRO	0	0.029	0.020	32.984	0.186	0.186	0.000	0.000	0.000	0.000
189	A	215	SER	0	-0.026	-0.012	35.249	0.291	0.291	0.000	0.000	0.000	0.000
190	A	216	PHE	0	-0.059	-0.025	33.008	0.232	0.232	0.000	0.000	0.000	0.000
191	A	217	LEU	0	-0.027	0.015	36.535	0.229	0.229	0.000	0.000	0.000	0.000
192	A	218	LYS	1	0.836	0.914	38.454	7.959	7.959	0.000	0.000	0.000	0.000
193	A	219	SER	0	-0.003	-0.004	42.248	0.178	0.178	0.000	0.000	0.000	0.000
194	A	220	ILE	0	0.004	0.000	40.877	-0.148	-0.148	0.000	0.000	0.000	0.000
195	A	221	VAL	0	-0.029	-0.018	42.856	0.195	0.195	0.000	0.000	0.000	0.000
196	A	222	GLY	0	0.007	0.000	44.950	-0.055	-0.055	0.000	0.000	0.000	0.000
197	A	223	VAL	0	-0.028	0.004	45.648	0.082	0.082	0.000	0.000	0.000	0.000
198	A	224	SER	0	-0.020	-0.038	48.413	0.031	0.031	0.000	0.000	0.000	0.000
199	A	225	PRO	0	0.035	-0.009	48.950	-0.125	-0.125	0.000	0.000	0.000	0.000
200	A	226	ARG	1	0.934	0.963	48.568	6.232	6.232	0.000	0.000	0.000	0.000
201	A	227	GLU	-1	-0.786	-0.861	47.617	-6.332	-6.332	0.000	0.000	0.000	0.000
202	A	228	SER	0	0.046	0.026	44.685	-0.207	-0.207	0.000	0.000	0.000	0.000
203	A	229	GLN	0	0.012	0.017	43.902	-0.046	-0.046	0.000	0.000	0.000	0.000
204	A	230	VAL	0	-0.025	-0.015	44.281	-0.121	-0.121	0.000	0.000	0.000	0.000
205	A	231	LEU	0	0.012	0.003	41.665	-0.139	-0.139	0.000	0.000	0.000	0.000
206	A	232	LEU	0	-0.008	0.002	39.245	-0.216	-0.216	0.000	0.000	0.000	0.000
207	A	233	GLU	-1	-0.843	-0.913	39.337	-7.229	-7.229	0.000	0.000	0.000	0.000
208	A	234	LEU	0	0.015	0.021	39.224	-0.155	-0.155	0.000	0.000	0.000	0.000
209	A	235	LEU	0	-0.005	-0.014	35.671	-0.242	-0.242	0.000	0.000	0.000	0.000
210	A	236	TRP	0	-0.028	-0.028	34.970	-0.223	-0.223	0.000	0.000	0.000	0.000
211	A	237	GLU	-1	-0.937	-0.954	35.319	-7.942	-7.942	0.000	0.000	0.000	0.000
212	A	238	HIS	0	-0.071	-0.030	31.898	-0.031	-0.031	0.000	0.000	0.000	0.000
213	A	239	VAL	0	-0.024	-0.026	30.434	-0.266	-0.266	0.000	0.000	0.000	0.000
214	A	240	THR	0	-0.036	-0.026	30.359	-0.284	-0.284	0.000	0.000	0.000	0.000
215	A	241	ARG	1	0.813	0.912	32.126	9.137	9.137	0.000	0.000	0.000	0.000
216	A	242	PRO	0	0.054	0.014	29.892	-0.304	-0.304	0.000	0.000	0.000	0.000
217	A	243	GLU	-1	-0.820	-0.890	27.589	-10.013	-10.013	0.000	0.000	0.000	0.000
218	A	244	PHE	0	-0.065	-0.021	25.849	-0.391	-0.391	0.000	0.000	0.000	0.000
219	A	245	THR	0	-0.065	-0.042	25.021	-0.358	-0.358	0.000	0.000	0.000	0.000
220	A	246	VAL	0	0.020	0.013	20.359	-0.270	-0.270	0.000	0.000	0.000	0.000
221	A	247	ARG	1	0.847	0.901	23.557	10.870	10.870	0.000	0.000	0.000	0.000
222	A	248	PHE	0	0.005	0.007	19.140	-0.314	-0.314	0.000	0.000	0.000	0.000
223	A	249	LYS	1	0.911	0.960	23.752	12.064	12.064	0.000	0.000	0.000	0.000
224	A	250	TRP	0	-0.010	-0.019	22.317	-0.837	-0.837	0.000	0.000	0.000	0.000
225	A	251	GLN	0	0.014	-0.005	21.612	0.388	0.388	0.000	0.000	0.000	0.000
226	A	252	ALA	0	0.033	0.008	23.543	-0.239	-0.239	0.000	0.000	0.000	0.000
227	A	253	GLY	0	0.042	0.032	20.686	-0.292	-0.292	0.000	0.000	0.000	0.000
228	A	254	SER	0	-0.048	-0.007	18.885	-1.060	-1.060	0.000	0.000	0.000	0.000
229	A	255	VAL	0	-0.009	-0.015	16.900	0.744	0.744	0.000	0.000	0.000	0.000
230	A	256	ALA	0	-0.006	0.003	18.015	-0.585	-0.585	0.000	0.000	0.000	0.000
231	A	257	PHE	0	0.011	0.007	13.768	0.496	0.496	0.000	0.000	0.000	0.000
232	A	258	TRP	0	-0.011	-0.012	17.538	-0.676	-0.676	0.000	0.000	0.000	0.000
233	A	259	ASP	-1	-0.667	-0.798	18.650	-14.652	-14.652	0.000	0.000	0.000	0.000
234	A	260	ASN	0	-0.031	-0.014	20.588	0.590	0.590	0.000	0.000	0.000	0.000
235	A	261	ARG	1	0.742	0.817	18.879	15.640	15.640	0.000	0.000	0.000	0.000
236	A	262	ALA	0	-0.017	-0.010	21.063	0.282	0.282	0.000	0.000	0.000	0.000
237	A	263	THR	0	-0.050	-0.031	21.520	0.190	0.190	0.000	0.000	0.000	0.000
238	A	264	ALA	0	0.009	0.026	24.371	0.338	0.338	0.000	0.000	0.000	0.000
239	A	265	HIS	1	0.849	0.899	25.752	11.202	11.202	0.000	0.000	0.000	0.000
240	A	266	LEU	0	-0.019	0.005	27.734	0.345	0.345	0.000	0.000	0.000	0.000
241	A	267	ALA	0	0.012	0.005	29.421	-0.393	-0.393	0.000	0.000	0.000	0.000
242	A	268	PRO	0	-0.028	-0.002	30.396	0.209	0.209	0.000	0.000	0.000	0.000
243	A	269	THR	0	0.028	-0.005	33.217	0.083	0.083	0.000	0.000	0.000	0.000
244	A	270	ASP	-1	-0.871	-0.917	34.331	-9.335	-9.335	0.000	0.000	0.000	0.000
245	A	271	ILE	0	0.014	-0.001	34.229	-0.028	-0.028	0.000	0.000	0.000	0.000
246	A	272	PHE	0	-0.017	-0.012	37.486	0.100	0.100	0.000	0.000	0.000	0.000
247	A	273	ASP	-1	-0.927	-0.956	39.912	-7.609	-7.609	0.000	0.000	0.000	0.000
248	A	274	LEU	0	-0.022	-0.008	36.489	0.040	0.040	0.000	0.000	0.000	0.000
249	A	275	ASP	-1	-0.857	-0.908	39.786	-7.716	-7.716	0.000	0.000	0.000	0.000
250	A	276	PHE	0	-0.020	-0.021	35.039	-0.104	-0.104	0.000	0.000	0.000	0.000
251	A	277	ASP	-1	-0.857	-0.921	34.988	-9.114	-9.114	0.000	0.000	0.000	0.000
252	A	278	ARG	1	0.865	0.934	28.858	10.434	10.434	0.000	0.000	0.000	0.000
253	A	279	GLN	0	-0.025	0.019	29.982	0.470	0.470	0.000	0.000	0.000	0.000
254	A	280	LEU	0	0.027	0.004	25.455	-0.402	-0.402	0.000	0.000	0.000	0.000
255	A	281	TYR	0	0.029	0.012	25.531	0.419	0.419	0.000	0.000	0.000	0.000
256	A	282	ARG	1	0.891	0.956	24.578	10.727	10.727	0.000	0.000	0.000	0.000
257	A	283	THR	0	0.035	0.020	21.458	0.414	0.414	0.000	0.000	0.000	0.000
258	A	284	THR	0	-0.045	-0.043	23.735	-0.123	-0.123	0.000	0.000	0.000	0.000
259	A	285	LEU	0	-0.008	0.008	18.798	-0.115	-0.115	0.000	0.000	0.000	0.000
260	A	286	VAL	0	0.031	0.009	23.410	0.245	0.245	0.000	0.000	0.000	0.000
261	A	287	GLY	0	-0.018	-0.009	24.800	-0.521	-0.521	0.000	0.000	0.000	0.000
262	A	288	ASP	-1	-0.885	-0.930	26.009	-11.367	-11.367	0.000	0.000	0.000	0.000
263	A	289	VAL	0	-0.001	-0.005	28.392	-0.023	-0.023	0.000	0.000	0.000	0.000
264	A	290	PRO	0	-0.085	-0.037	29.855	-0.183	-0.183	0.000	0.000	0.000	0.000
265	A	291	VAL	0	0.040	0.027	30.356	0.375	0.375	0.000	0.000	0.000	0.000
266	A	292	GLY	0	0.053	0.032	31.175	-0.250	-0.250	0.000	0.000	0.000	0.000
267	A	293	PRO	0	-0.060	-0.044	32.025	-0.133	-0.133	0.000	0.000	0.000	0.000
268	A	294	ASP	-1	-0.847	-0.892	33.164	-8.315	-8.315	0.000	0.000	0.000	0.000
269	A	295	GLY	0	-0.002	0.011	33.896	0.115	0.115	0.000	0.000	0.000	0.000
270	A	296	THR	0	-0.064	-0.054	34.949	0.029	0.029	0.000	0.000	0.000	0.000
271	A	297	GLN	0	0.006	0.003	34.070	-0.369	-0.369	0.000	0.000	0.000	0.000
272	A	298	SER	0	-0.017	-0.001	34.047	0.211	0.211	0.000	0.000	0.000	0.000
273	A	299	VAL	0	0.003	0.010	36.449	-0.009	-0.009	0.000	0.000	0.000	0.000
274	A	300	ALA	0	0.019	0.012	39.282	-0.005	-0.005	0.000	0.000	0.000	0.000
275	A	301	ILE	0	-0.048	-0.024	40.591	0.163	0.163	0.000	0.000	0.000	0.000
276	A	302	GLU	-1	-0.922	-0.975	43.010	-6.670	-6.670	0.000	0.000	0.000	0.000
277	A	303	GLY	0	0.030	0.018	41.602	-0.184	-0.184	0.000	0.000	0.000	0.000
278	A	304	SER	0	-0.061	-0.032	37.926	0.136	0.136	0.000	0.000	0.000	0.000
279	A	305	PRO	0	-0.040	-0.037	34.787	-0.048	-0.048	0.000	0.000	0.000	0.000
280	A	306	VAL	-1	-0.868	-0.913	30.283	-9.856	-9.856	0.000	0.000	0.000	0.000

Top

Graph

Overview

Highlights

Data Search

Manual

Support

Interactive mode: IFIE and PIEDA for fragment #1(A:11:SER)