FMO DATABASE

FMODB ID: ML39Z

Calculation Name: 1Q1S-C-Xray547

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 1Q1S

Chain ID: C

ChEMBL ID:

UniProt ID: P52293

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	434
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-6880346.681106
FMO2-HF: Nuclear repulsion	6716749.579082
FMO2-HF: Total energy	-163597.102024
FMO2-MP2: Total energy	-164078.055704

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:64:MET)

Summations of interaction energy for fragment #1(A:64:MET)

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.
-233.07	-232.114	48.546	-19.39	-30.108	-0.202

Interaction energy analysis for fragmet #1(A:64:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.722 / q_NPA : 0.873

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	66	ASP	-1	-0.835	-0.936	3.860	-37.496	-35.857	-0.008	-0.721	-0.909	0.002
75	A	138	PHE	0	-0.004	-0.003	2.772	-1.245	-0.519	0.096	-0.202	-0.620	0.000
82	A	145	THR	0	-0.003	-0.013	3.780	0.143	0.302	0.000	-0.023	-0.136	0.000
114	A	177	HIS	0	0.038	0.013	1.991	-7.930	-7.877	4.760	-2.942	-1.870	-0.008
115	A	178	ILE	0	-0.010	-0.007	2.971	-5.054	-4.183	0.144	0.119	-1.134	-0.009
117	A	180	GLU	-1	-0.770	-0.893	1.706	-118.593	-119.517	21.668	-10.480	-10.264	-0.123
118	A	181	GLN	0	-0.017	-0.024	2.340	-14.863	-11.863	7.854	-3.922	-6.931	-0.041
119	A	182	ALA	0	0.003	0.012	2.960	6.863	5.279	0.084	1.754	-0.254	-0.001
120	A	183	VAL	0	0.006	0.004	4.685	3.304	3.380	-0.001	-0.006	-0.068	0.000
121	A	184	TRP	0	0.028	0.026	2.201	2.087	-1.411	11.071	-1.899	-5.675	-0.013
122	A	185	ALA	0	-0.009	-0.002	4.144	3.912	4.032	0.000	-0.046	-0.074	0.000
162	A	225	TYR	0	0.006	0.006	4.500	1.416	1.635	-0.001	-0.017	-0.200	0.000
165	A	228	ASN	0	0.011	-0.005	2.698	2.677	2.776	2.879	-1.005	-1.973	-0.009
4	A	67	ILE	0	-0.038	0.009	6.842	3.182	3.182	0.000	0.000	0.000	0.000
5	A	68	GLY	0	0.030	-0.014	10.682	-0.132	-0.132	0.000	0.000	0.000	0.000
6	A	69	SER	0	-0.044	-0.028	13.432	0.047	0.047	0.000	0.000	0.000	0.000
7	A	70	ASN	0	-0.009	0.010	15.378	0.507	0.507	0.000	0.000	0.000	0.000
8	A	71	GLN	0	-0.041	-0.017	17.491	0.686	0.686	0.000	0.000	0.000	0.000
9	A	72	GLY	0	0.030	0.005	21.139	0.137	0.137	0.000	0.000	0.000	0.000
10	A	73	THR	0	0.005	0.003	16.089	0.323	0.323	0.000	0.000	0.000	0.000
11	A	74	VAL	0	-0.001	0.010	16.234	-0.749	-0.749	0.000	0.000	0.000	0.000
12	A	75	ASN	0	-0.073	-0.051	17.904	0.565	0.565	0.000	0.000	0.000	0.000
13	A	76	TRP	0	0.026	0.012	19.526	0.521	0.521	0.000	0.000	0.000	0.000
14	A	77	SER	0	-0.004	-0.013	21.406	-0.131	-0.131	0.000	0.000	0.000	0.000
15	A	78	VAL	0	0.021	-0.019	20.907	-0.376	-0.376	0.000	0.000	0.000	0.000
16	A	79	GLU	-1	-0.923	-0.953	22.883	-10.593	-10.593	0.000	0.000	0.000	0.000
17	A	80	ASP	-1	-0.815	-0.881	23.431	-11.903	-11.903	0.000	0.000	0.000	0.000
18	A	81	ILE	0	-0.038	-0.015	18.223	-0.122	-0.122	0.000	0.000	0.000	0.000
19	A	82	VAL	0	0.004	-0.001	21.427	-0.164	-0.164	0.000	0.000	0.000	0.000
20	A	83	LYS	1	0.925	0.960	23.748	10.530	10.530	0.000	0.000	0.000	0.000
21	A	84	GLY	0	0.012	0.012	22.370	0.249	0.249	0.000	0.000	0.000	0.000
22	A	85	ILE	0	0.027	0.011	17.842	0.038	0.038	0.000	0.000	0.000	0.000
23	A	86	ASN	0	-0.038	-0.012	21.543	-0.225	-0.225	0.000	0.000	0.000	0.000
24	A	87	SER	0	-0.032	-0.013	23.801	0.580	0.580	0.000	0.000	0.000	0.000
25	A	88	ASN	0	-0.012	-0.022	24.579	-0.340	-0.340	0.000	0.000	0.000	0.000
26	A	89	ASN	0	0.002	0.006	23.816	-0.424	-0.424	0.000	0.000	0.000	0.000
27	A	90	LEU	0	0.091	0.042	18.266	-0.243	-0.243	0.000	0.000	0.000	0.000
28	A	91	GLU	-1	-0.831	-0.921	18.470	-17.518	-17.518	0.000	0.000	0.000	0.000
29	A	92	SER	0	-0.047	-0.024	19.533	-0.333	-0.333	0.000	0.000	0.000	0.000
30	A	93	GLN	0	-0.048	-0.023	19.084	-0.561	-0.561	0.000	0.000	0.000	0.000
31	A	94	LEU	0	0.010	0.025	13.118	-0.758	-0.758	0.000	0.000	0.000	0.000
32	A	95	GLN	0	0.004	0.008	15.420	-1.464	-1.464	0.000	0.000	0.000	0.000
33	A	96	ALA	0	0.002	0.013	17.080	-0.402	-0.402	0.000	0.000	0.000	0.000
34	A	97	THR	0	-0.035	-0.038	12.661	0.040	0.040	0.000	0.000	0.000	0.000
35	A	98	GLN	0	0.061	0.044	11.897	0.728	0.728	0.000	0.000	0.000	0.000
36	A	99	ALA	0	0.013	0.012	13.291	-0.637	-0.637	0.000	0.000	0.000	0.000
37	A	100	ALA	0	-0.032	-0.020	14.987	0.194	0.194	0.000	0.000	0.000	0.000
38	A	101	ARG	1	0.848	0.913	8.240	30.927	30.927	0.000	0.000	0.000	0.000
39	A	102	LYS	0	-0.046	-0.029	11.096	-0.816	-0.816	0.000	0.000	0.000	0.000
40	A	103	LEU	0	-0.072	-0.035	12.718	0.503	0.503	0.000	0.000	0.000	0.000
41	A	104	LEU	0	-0.050	-0.035	11.465	0.698	0.698	0.000	0.000	0.000	0.000
42	A	105	SER	0	-0.002	0.013	8.485	-1.717	-1.717	0.000	0.000	0.000	0.000
43	A	106	ARG	1	0.837	0.942	10.628	14.898	14.898	0.000	0.000	0.000	0.000
44	A	107	GLU	-1	-0.908	-0.953	13.683	-19.110	-19.110	0.000	0.000	0.000	0.000
45	A	108	LYS	1	0.925	0.952	14.810	15.771	15.771	0.000	0.000	0.000	0.000
46	A	109	GLN	0	0.010	0.004	17.655	0.094	0.094	0.000	0.000	0.000	0.000
47	A	110	PRO	0	0.103	0.081	13.668	0.596	0.596	0.000	0.000	0.000	0.000
48	A	111	PRO	0	-0.022	-0.007	16.016	0.617	0.617	0.000	0.000	0.000	0.000
49	A	112	ILE	0	0.065	0.020	13.874	0.339	0.339	0.000	0.000	0.000	0.000
50	A	113	ASP	-1	-0.813	-0.904	16.814	-13.099	-13.099	0.000	0.000	0.000	0.000
51	A	114	ASN	0	-0.061	-0.028	20.162	0.896	0.896	0.000	0.000	0.000	0.000
52	A	115	ILE	0	0.019	0.014	15.582	0.374	0.374	0.000	0.000	0.000	0.000
53	A	116	ILE	0	0.002	0.010	17.304	0.147	0.147	0.000	0.000	0.000	0.000
54	A	117	ARG	1	0.887	0.927	19.854	12.009	12.009	0.000	0.000	0.000	0.000
55	A	118	ALA	0	-0.007	0.014	21.282	0.445	0.445	0.000	0.000	0.000	0.000
56	A	119	GLY	0	-0.008	0.003	22.377	0.087	0.087	0.000	0.000	0.000	0.000
57	A	120	LEU	0	-0.031	-0.031	18.060	-0.014	-0.014	0.000	0.000	0.000	0.000
58	A	121	ILE	0	0.048	0.040	15.562	-0.541	-0.541	0.000	0.000	0.000	0.000
59	A	122	PRO	0	0.045	0.008	16.922	-0.576	-0.576	0.000	0.000	0.000	0.000
60	A	123	LYS	1	0.853	0.951	18.843	12.860	12.860	0.000	0.000	0.000	0.000
61	A	124	PHE	0	0.070	0.030	13.471	-0.369	-0.369	0.000	0.000	0.000	0.000
62	A	125	VAL	0	0.036	0.016	14.577	-1.007	-1.007	0.000	0.000	0.000	0.000
63	A	126	SER	0	-0.102	-0.059	15.826	0.007	0.007	0.000	0.000	0.000	0.000
64	A	127	PHE	0	-0.016	-0.030	14.681	0.331	0.331	0.000	0.000	0.000	0.000
65	A	128	LEU	0	0.043	0.037	10.260	-0.685	-0.685	0.000	0.000	0.000	0.000
66	A	129	GLY	0	0.028	0.014	13.336	-0.571	-0.571	0.000	0.000	0.000	0.000
67	A	130	LYS	1	0.908	0.968	15.452	15.913	15.913	0.000	0.000	0.000	0.000
68	A	131	THR	0	0.006	-0.004	15.034	-1.044	-1.044	0.000	0.000	0.000	0.000
69	A	132	ASP	-1	-0.948	-0.962	16.109	-16.030	-16.030	0.000	0.000	0.000	0.000
70	A	133	CYS	0	-0.040	-0.020	15.643	-0.168	-0.168	0.000	0.000	0.000	0.000
71	A	134	SER	0	0.080	0.041	10.637	-0.467	-0.467	0.000	0.000	0.000	0.000
72	A	135	PRO	0	0.027	0.006	10.154	-2.140	-2.140	0.000	0.000	0.000	0.000
73	A	136	ILE	0	0.024	0.014	10.620	-1.334	-1.334	0.000	0.000	0.000	0.000
74	A	137	GLN	0	-0.037	0.010	10.635	-1.099	-1.099	0.000	0.000	0.000	0.000
76	A	139	GLU	-1	-0.760	-0.877	7.083	-30.177	-30.177	0.000	0.000	0.000	0.000
77	A	140	SER	0	-0.061	-0.055	9.374	0.402	0.402	0.000	0.000	0.000	0.000
78	A	141	ALA	0	0.044	0.021	6.660	0.815	0.815	0.000	0.000	0.000	0.000
79	A	142	TRP	0	-0.012	0.014	5.432	-2.597	-2.597	0.000	0.000	0.000	0.000
80	A	143	ALA	0	-0.003	-0.007	6.382	1.698	1.698	0.000	0.000	0.000	0.000
81	A	144	LEU	0	-0.005	-0.018	9.810	1.427	1.427	0.000	0.000	0.000	0.000
83	A	146	ASN	0	-0.002	-0.022	6.711	-0.789	-0.789	0.000	0.000	0.000	0.000
84	A	147	ILE	0	-0.047	-0.012	8.789	1.749	1.749	0.000	0.000	0.000	0.000
85	A	148	ALA	0	0.004	-0.006	9.710	1.194	1.194	0.000	0.000	0.000	0.000
86	A	149	SER	0	-0.073	-0.039	8.793	0.075	0.075	0.000	0.000	0.000	0.000
87	A	150	GLY	0	-0.014	0.007	10.831	0.575	0.575	0.000	0.000	0.000	0.000
88	A	151	THR	0	-0.027	-0.033	14.493	0.366	0.366	0.000	0.000	0.000	0.000
89	A	152	SER	0	0.046	-0.013	17.209	-0.144	-0.144	0.000	0.000	0.000	0.000
90	A	153	GLU	-1	-0.891	-0.932	18.828	-11.854	-11.854	0.000	0.000	0.000	0.000
91	A	154	GLN	0	-0.034	-0.027	16.038	-0.518	-0.518	0.000	0.000	0.000	0.000
92	A	155	THR	0	0.039	0.014	13.490	-0.634	-0.634	0.000	0.000	0.000	0.000
93	A	156	LYS	1	0.841	0.911	15.361	11.579	11.579	0.000	0.000	0.000	0.000
94	A	157	ALA	0	-0.012	0.005	17.947	0.029	0.029	0.000	0.000	0.000	0.000
95	A	158	VAL	0	-0.030	-0.022	12.096	-0.006	-0.006	0.000	0.000	0.000	0.000
96	A	159	VAL	0	-0.031	-0.013	15.571	-0.250	-0.250	0.000	0.000	0.000	0.000
97	A	160	ASP	-1	-0.868	-0.929	17.404	-12.081	-12.081	0.000	0.000	0.000	0.000
98	A	161	GLY	0	-0.060	-0.027	18.398	0.417	0.417	0.000	0.000	0.000	0.000
99	A	162	GLY	0	0.008	-0.002	18.743	-0.198	-0.198	0.000	0.000	0.000	0.000
100	A	163	ALA	0	0.001	-0.006	13.117	-0.262	-0.262	0.000	0.000	0.000	0.000
101	A	164	ILE	0	0.006	0.019	13.617	-1.004	-1.004	0.000	0.000	0.000	0.000
102	A	165	PRO	0	0.051	0.018	13.958	-0.850	-0.850	0.000	0.000	0.000	0.000
103	A	166	ALA	0	-0.004	0.021	14.314	-0.262	-0.262	0.000	0.000	0.000	0.000
104	A	167	PHE	0	0.038	-0.003	7.947	-1.109	-1.109	0.000	0.000	0.000	0.000
105	A	168	ILE	0	0.007	-0.005	10.847	-1.345	-1.345	0.000	0.000	0.000	0.000
106	A	169	SER	0	-0.051	-0.033	13.078	0.210	0.210	0.000	0.000	0.000	0.000
107	A	170	LEU	0	-0.036	-0.017	9.158	-0.360	-0.360	0.000	0.000	0.000	0.000
108	A	171	LEU	0	-0.023	-0.002	8.433	-2.429	-2.429	0.000	0.000	0.000	0.000
109	A	172	ALA	0	0.001	0.004	10.656	-0.619	-0.619	0.000	0.000	0.000	0.000
110	A	173	SER	0	-0.018	-0.005	9.751	1.337	1.337	0.000	0.000	0.000	0.000
111	A	174	PRO	0	-0.008	-0.017	10.717	-1.496	-1.496	0.000	0.000	0.000	0.000
112	A	175	HIS	0	-0.019	0.005	7.629	-1.955	-1.955	0.000	0.000	0.000	0.000
113	A	176	ALA	0	0.072	0.032	6.184	-2.048	-2.048	0.000	0.000	0.000	0.000
116	A	179	SER	0	0.064	0.051	5.859	-0.627	-0.627	0.000	0.000	0.000	0.000
123	A	186	LEU	0	-0.007	-0.011	6.974	2.928	2.928	0.000	0.000	0.000	0.000
124	A	187	GLY	0	0.025	0.024	7.579	2.031	2.031	0.000	0.000	0.000	0.000
125	A	188	ASN	0	-0.052	-0.029	7.231	1.589	1.589	0.000	0.000	0.000	0.000
126	A	189	ILE	0	-0.022	-0.016	9.840	1.571	1.571	0.000	0.000	0.000	0.000
127	A	190	ALA	0	-0.040	-0.026	12.034	1.239	1.239	0.000	0.000	0.000	0.000
128	A	191	GLY	0	-0.002	-0.006	12.573	0.908	0.908	0.000	0.000	0.000	0.000
129	A	192	ASP	-1	-0.881	-0.903	13.987	-13.480	-13.480	0.000	0.000	0.000	0.000
130	A	193	GLY	0	0.043	0.009	16.473	0.762	0.762	0.000	0.000	0.000	0.000
131	A	194	SER	0	-0.045	-0.039	18.783	-0.462	-0.462	0.000	0.000	0.000	0.000
132	A	195	ALA	0	0.011	0.017	20.927	-0.062	-0.062	0.000	0.000	0.000	0.000
133	A	196	PHE	0	0.027	0.010	16.445	0.069	0.069	0.000	0.000	0.000	0.000
134	A	197	ARG	1	0.770	0.860	16.223	12.024	12.024	0.000	0.000	0.000	0.000
135	A	198	ASP	-1	-0.792	-0.886	17.271	-12.376	-12.376	0.000	0.000	0.000	0.000
136	A	199	LEU	0	-0.041	-0.010	18.726	0.194	0.194	0.000	0.000	0.000	0.000
137	A	200	VAL	0	0.024	0.015	13.044	-0.075	-0.075	0.000	0.000	0.000	0.000
138	A	201	ILE	0	-0.014	-0.008	16.242	-0.136	-0.136	0.000	0.000	0.000	0.000
139	A	202	LYS	1	0.917	0.949	18.491	11.255	11.255	0.000	0.000	0.000	0.000
140	A	203	HIS	0	-0.080	-0.039	17.381	0.532	0.532	0.000	0.000	0.000	0.000
141	A	204	GLY	0	0.023	0.015	18.354	-0.332	-0.332	0.000	0.000	0.000	0.000
142	A	205	ALA	0	0.003	-0.007	13.371	-0.365	-0.365	0.000	0.000	0.000	0.000
143	A	206	ILE	0	0.001	0.005	14.307	-0.981	-0.981	0.000	0.000	0.000	0.000
144	A	207	ASP	-1	-0.830	-0.914	16.044	-14.373	-14.373	0.000	0.000	0.000	0.000
145	A	208	PRO	0	-0.015	-0.015	13.765	-0.412	-0.412	0.000	0.000	0.000	0.000
146	A	209	LEU	0	0.003	0.001	9.525	-1.214	-1.214	0.000	0.000	0.000	0.000
147	A	210	LEU	0	-0.014	-0.011	12.773	-0.654	-0.654	0.000	0.000	0.000	0.000
148	A	211	ALA	0	-0.019	-0.008	15.857	0.146	0.146	0.000	0.000	0.000	0.000
149	A	212	LEU	0	-0.040	-0.013	9.470	-0.035	-0.035	0.000	0.000	0.000	0.000
150	A	213	LEU	0	0.006	0.009	12.410	-0.900	-0.900	0.000	0.000	0.000	0.000
151	A	214	ALA	0	-0.030	0.008	15.103	1.128	1.128	0.000	0.000	0.000	0.000
152	A	215	VAL	0	0.000	0.002	14.765	0.471	0.471	0.000	0.000	0.000	0.000
153	A	216	PRO	0	-0.033	-0.026	17.887	0.355	0.355	0.000	0.000	0.000	0.000
154	A	217	ASP	-1	-0.805	-0.893	19.003	-15.633	-15.633	0.000	0.000	0.000	0.000
155	A	218	LEU	0	0.027	0.023	15.376	-0.927	-0.927	0.000	0.000	0.000	0.000
156	A	219	SER	0	-0.039	-0.043	14.134	-1.652	-1.652	0.000	0.000	0.000	0.000
157	A	220	THR	0	-0.100	-0.047	14.760	-0.527	-0.527	0.000	0.000	0.000	0.000
158	A	221	LEU	0	0.001	0.014	10.233	-1.266	-1.266	0.000	0.000	0.000	0.000
159	A	222	ALA	0	0.005	0.002	6.494	0.248	0.248	0.000	0.000	0.000	0.000
160	A	223	CYS	0	0.013	0.001	8.056	-1.584	-1.584	0.000	0.000	0.000	0.000
161	A	224	GLY	0	0.023	0.010	5.617	1.468	1.468	0.000	0.000	0.000	0.000
163	A	226	LEU	0	0.025	0.016	6.191	2.696	2.696	0.000	0.000	0.000	0.000
164	A	227	ARG	1	0.761	0.873	8.062	26.406	26.406	0.000	0.000	0.000	0.000
166	A	229	LEU	0	0.005	-0.001	6.234	2.250	2.250	0.000	0.000	0.000	0.000
167	A	230	THR	0	-0.027	-0.023	8.877	2.479	2.479	0.000	0.000	0.000	0.000
168	A	231	TRP	0	0.015	0.027	6.944	1.344	1.344	0.000	0.000	0.000	0.000
169	A	232	THR	0	-0.011	-0.022	7.012	1.561	1.561	0.000	0.000	0.000	0.000
170	A	233	LEU	0	-0.009	-0.006	9.650	1.619	1.619	0.000	0.000	0.000	0.000
171	A	234	SER	0	-0.044	-0.029	12.542	1.568	1.568	0.000	0.000	0.000	0.000
172	A	235	ASN	0	0.008	-0.019	11.045	2.087	2.087	0.000	0.000	0.000	0.000
173	A	236	LEU	0	-0.016	-0.008	12.972	0.942	0.942	0.000	0.000	0.000	0.000
174	A	237	CYS	0	-0.073	-0.025	15.547	0.988	0.988	0.000	0.000	0.000	0.000
175	A	238	ARG	1	0.922	0.976	14.692	16.367	16.367	0.000	0.000	0.000	0.000
176	A	239	ASN	0	-0.010	-0.002	18.319	0.450	0.450	0.000	0.000	0.000	0.000
177	A	240	LYS	1	0.905	0.926	21.510	10.051	10.051	0.000	0.000	0.000	0.000
178	A	241	ASN	0	-0.036	0.014	25.157	0.455	0.455	0.000	0.000	0.000	0.000
179	A	242	PRO	0	0.029	0.018	25.173	-0.105	-0.105	0.000	0.000	0.000	0.000
180	A	243	ALA	0	0.061	0.030	24.277	-0.425	-0.425	0.000	0.000	0.000	0.000
181	A	244	PRO	0	0.027	0.029	20.627	0.238	0.238	0.000	0.000	0.000	0.000
182	A	245	PRO	0	0.011	0.014	21.956	0.459	0.459	0.000	0.000	0.000	0.000
183	A	246	LEU	0	0.026	0.007	24.276	-0.246	-0.246	0.000	0.000	0.000	0.000
184	A	247	ASP	-1	-0.872	-0.941	25.469	-11.120	-11.120	0.000	0.000	0.000	0.000
185	A	248	ALA	0	0.053	0.025	20.600	-0.270	-0.270	0.000	0.000	0.000	0.000
186	A	249	VAL	0	-0.002	-0.007	21.139	-0.516	-0.516	0.000	0.000	0.000	0.000
187	A	250	GLU	-1	-0.856	-0.926	22.896	-10.661	-10.661	0.000	0.000	0.000	0.000
188	A	251	GLN	0	-0.073	-0.032	20.653	0.001	0.001	0.000	0.000	0.000	0.000
189	A	252	ILE	0	0.015	0.001	16.838	-0.440	-0.440	0.000	0.000	0.000	0.000
190	A	253	LEU	0	-0.005	0.002	19.684	-0.390	-0.390	0.000	0.000	0.000	0.000
191	A	254	PRO	0	-0.019	-0.010	22.107	-0.122	-0.122	0.000	0.000	0.000	0.000
192	A	255	THR	0	0.000	0.010	16.605	-0.136	-0.136	0.000	0.000	0.000	0.000
193	A	256	LEU	0	0.010	0.007	16.841	-0.432	-0.432	0.000	0.000	0.000	0.000
194	A	257	VAL	0	0.020	0.001	18.998	-0.096	-0.096	0.000	0.000	0.000	0.000
195	A	258	ARG	1	0.857	0.927	18.453	15.930	15.930	0.000	0.000	0.000	0.000
196	A	259	LEU	0	0.001	0.004	14.416	-0.158	-0.158	0.000	0.000	0.000	0.000
197	A	260	LEU	0	-0.005	-0.004	18.029	-0.104	-0.104	0.000	0.000	0.000	0.000
198	A	261	HIS	0	-0.061	-0.043	20.815	1.016	1.016	0.000	0.000	0.000	0.000
199	A	262	HIS	0	0.015	0.024	14.992	0.820	0.820	0.000	0.000	0.000	0.000
200	A	263	ASN	0	-0.021	-0.027	17.713	-0.151	-0.151	0.000	0.000	0.000	0.000
201	A	264	ASP	-1	-0.741	-0.849	13.743	-21.611	-21.611	0.000	0.000	0.000	0.000
202	A	265	PRO	0	0.034	0.010	16.451	0.166	0.166	0.000	0.000	0.000	0.000
203	A	266	GLU	-1	-0.869	-0.938	11.125	-23.154	-23.154	0.000	0.000	0.000	0.000
204	A	267	VAL	0	-0.009	-0.003	12.602	0.245	0.245	0.000	0.000	0.000	0.000
205	A	268	LEU	0	0.003	0.020	14.628	0.783	0.783	0.000	0.000	0.000	0.000
206	A	269	ALA	0	0.010	0.013	16.540	0.754	0.754	0.000	0.000	0.000	0.000
207	A	270	ASP	-1	-0.848	-0.942	12.201	-19.063	-19.063	0.000	0.000	0.000	0.000
208	A	271	SER	0	-0.043	-0.038	15.522	0.368	0.368	0.000	0.000	0.000	0.000
209	A	272	CYS	0	-0.039	-0.019	17.665	0.886	0.886	0.000	0.000	0.000	0.000
210	A	273	TRP	0	-0.015	-0.002	16.886	1.050	1.050	0.000	0.000	0.000	0.000
211	A	274	ALA	0	0.027	0.027	16.539	0.505	0.505	0.000	0.000	0.000	0.000
212	A	275	ILE	0	0.002	-0.002	18.434	0.586	0.586	0.000	0.000	0.000	0.000
213	A	276	SER	0	-0.072	-0.034	21.160	0.620	0.620	0.000	0.000	0.000	0.000
214	A	277	TYR	0	-0.016	-0.024	16.304	0.597	0.597	0.000	0.000	0.000	0.000
215	A	278	LEU	0	-0.024	-0.016	20.921	0.420	0.420	0.000	0.000	0.000	0.000
216	A	279	THR	0	-0.011	-0.022	23.791	0.437	0.437	0.000	0.000	0.000	0.000
217	A	280	ASP	-1	-0.846	-0.889	25.713	-9.764	-9.764	0.000	0.000	0.000	0.000
218	A	281	GLY	0	-0.015	-0.036	27.521	-0.118	-0.118	0.000	0.000	0.000	0.000
219	A	282	PRO	0	0.002	0.008	29.778	0.107	0.107	0.000	0.000	0.000	0.000
220	A	283	ASN	0	0.118	0.067	32.127	-0.346	-0.346	0.000	0.000	0.000	0.000
221	A	284	GLU	-1	-0.872	-0.946	33.105	-8.393	-8.393	0.000	0.000	0.000	0.000
222	A	285	ARG	1	0.819	0.900	25.420	10.223	10.223	0.000	0.000	0.000	0.000
223	A	286	ILE	0	0.045	0.036	28.787	-0.326	-0.326	0.000	0.000	0.000	0.000
224	A	287	GLU	-1	-0.809	-0.880	30.684	-8.523	-8.523	0.000	0.000	0.000	0.000
225	A	288	MET	0	-0.089	-0.030	26.855	-0.043	-0.043	0.000	0.000	0.000	0.000
226	A	289	VAL	0	0.025	0.013	25.354	-0.259	-0.259	0.000	0.000	0.000	0.000
227	A	290	VAL	0	0.003	0.001	27.848	-0.092	-0.092	0.000	0.000	0.000	0.000
228	A	291	LYS	1	0.818	0.889	31.048	8.401	8.401	0.000	0.000	0.000	0.000
229	A	292	LYS	1	0.797	0.895	26.225	10.634	10.634	0.000	0.000	0.000	0.000
230	A	293	GLY	0	-0.001	0.007	28.765	-0.206	-0.206	0.000	0.000	0.000	0.000
231	A	294	VAL	0	0.003	-0.006	25.326	0.011	0.011	0.000	0.000	0.000	0.000
232	A	295	VAL	0	0.027	0.025	28.223	-0.166	-0.166	0.000	0.000	0.000	0.000
233	A	296	PRO	0	0.056	0.013	30.753	-0.056	-0.056	0.000	0.000	0.000	0.000
234	A	297	GLN	0	-0.014	0.001	24.119	0.424	0.424	0.000	0.000	0.000	0.000
235	A	298	LEU	0	0.005	-0.006	24.664	-0.275	-0.275	0.000	0.000	0.000	0.000
236	A	299	VAL	0	0.015	0.008	27.611	-0.074	-0.074	0.000	0.000	0.000	0.000
237	A	300	LYS	1	0.920	0.964	27.178	11.286	11.286	0.000	0.000	0.000	0.000
238	A	301	LEU	0	-0.036	-0.020	22.970	-0.081	-0.081	0.000	0.000	0.000	0.000
239	A	302	LEU	0	-0.022	-0.007	26.438	-0.168	-0.168	0.000	0.000	0.000	0.000
240	A	303	GLY	0	0.000	0.000	28.858	0.198	0.198	0.000	0.000	0.000	0.000
241	A	304	ALA	0	-0.041	-0.007	25.008	0.046	0.046	0.000	0.000	0.000	0.000
242	A	305	THR	0	-0.025	-0.037	25.580	0.326	0.326	0.000	0.000	0.000	0.000
243	A	306	GLU	-1	-0.869	-0.917	21.293	-13.139	-13.139	0.000	0.000	0.000	0.000
244	A	307	LEU	0	0.037	0.013	23.753	0.002	0.002	0.000	0.000	0.000	0.000
245	A	308	PRO	0	-0.026	-0.026	18.862	0.230	0.230	0.000	0.000	0.000	0.000
246	A	309	ILE	0	0.023	0.028	20.078	-0.329	-0.329	0.000	0.000	0.000	0.000
247	A	310	VAL	0	0.022	0.012	22.031	0.215	0.215	0.000	0.000	0.000	0.000
248	A	311	THR	0	-0.045	-0.036	23.293	0.446	0.446	0.000	0.000	0.000	0.000
249	A	312	PRO	0	-0.002	0.010	20.283	0.437	0.437	0.000	0.000	0.000	0.000
250	A	313	ALA	0	0.031	0.018	23.168	0.237	0.237	0.000	0.000	0.000	0.000
251	A	314	LEU	0	-0.022	-0.016	25.441	0.368	0.368	0.000	0.000	0.000	0.000
252	A	315	ARG	1	0.844	0.915	25.008	10.850	10.850	0.000	0.000	0.000	0.000
253	A	316	ALA	0	0.020	0.011	24.878	0.250	0.250	0.000	0.000	0.000	0.000
254	A	317	ILE	0	-0.032	-0.022	26.851	0.312	0.312	0.000	0.000	0.000	0.000
255	A	318	GLY	0	0.033	0.003	30.198	0.297	0.297	0.000	0.000	0.000	0.000
256	A	319	ASN	0	-0.024	-0.032	26.336	0.415	0.415	0.000	0.000	0.000	0.000
257	A	320	ILE	0	-0.035	-0.007	28.850	0.243	0.243	0.000	0.000	0.000	0.000
258	A	321	VAL	0	-0.021	-0.014	32.120	0.213	0.213	0.000	0.000	0.000	0.000
259	A	322	THR	0	-0.069	-0.035	33.160	0.209	0.209	0.000	0.000	0.000	0.000
260	A	323	GLY	0	-0.013	0.012	35.497	0.107	0.107	0.000	0.000	0.000	0.000
261	A	324	THR	0	-0.046	-0.042	36.416	0.211	0.211	0.000	0.000	0.000	0.000
262	A	325	ASP	-1	-0.800	-0.905	39.057	-7.029	-7.029	0.000	0.000	0.000	0.000
263	A	326	GLU	-1	-0.865	-0.937	40.441	-7.075	-7.075	0.000	0.000	0.000	0.000
264	A	327	GLN	0	-0.046	-0.034	35.058	-0.048	-0.048	0.000	0.000	0.000	0.000
265	A	328	THR	0	0.086	0.032	36.220	-0.277	-0.277	0.000	0.000	0.000	0.000
266	A	329	GLN	0	-0.022	-0.016	38.083	0.036	0.036	0.000	0.000	0.000	0.000
267	A	330	LYS	1	0.847	0.929	35.197	7.782	7.782	0.000	0.000	0.000	0.000
268	A	331	VAL	0	0.010	0.000	33.441	-0.166	-0.166	0.000	0.000	0.000	0.000
269	A	332	ILE	0	-0.033	-0.005	35.746	-0.020	-0.020	0.000	0.000	0.000	0.000
270	A	333	ASP	-1	-0.836	-0.910	38.662	-7.473	-7.473	0.000	0.000	0.000	0.000
271	A	334	ALA	0	-0.068	-0.026	34.320	-0.014	-0.014	0.000	0.000	0.000	0.000
272	A	335	GLY	0	0.026	0.016	35.968	-0.159	-0.159	0.000	0.000	0.000	0.000
273	A	336	ALA	0	-0.003	-0.009	34.638	-0.034	-0.034	0.000	0.000	0.000	0.000
274	A	337	LEU	0	0.008	-0.001	35.887	-0.088	-0.088	0.000	0.000	0.000	0.000
275	A	338	ALA	0	0.014	0.007	38.273	0.075	0.075	0.000	0.000	0.000	0.000
276	A	339	VAL	0	-0.006	0.002	32.597	0.030	0.030	0.000	0.000	0.000	0.000
277	A	340	PHE	0	0.012	-0.001	34.277	-0.075	-0.075	0.000	0.000	0.000	0.000
278	A	341	PRO	0	0.026	0.027	37.600	-0.001	-0.001	0.000	0.000	0.000	0.000
279	A	342	SER	0	-0.020	0.014	34.461	0.019	0.019	0.000	0.000	0.000	0.000
280	A	343	LEU	0	-0.015	-0.016	31.544	-0.127	-0.127	0.000	0.000	0.000	0.000
281	A	344	LEU	0	0.015	-0.005	34.773	-0.088	-0.088	0.000	0.000	0.000	0.000
282	A	345	THR	0	-0.020	-0.025	37.710	0.072	0.072	0.000	0.000	0.000	0.000
283	A	346	ASN	0	0.001	0.021	31.251	-0.199	-0.199	0.000	0.000	0.000	0.000
284	A	347	PRO	0	0.021	-0.003	32.852	-0.009	-0.009	0.000	0.000	0.000	0.000
285	A	348	LYS	1	0.844	0.935	27.727	10.127	10.127	0.000	0.000	0.000	0.000
286	A	349	THR	0	0.055	0.016	31.307	-0.077	-0.077	0.000	0.000	0.000	0.000
287	A	350	ASN	0	0.022	0.006	26.400	0.254	0.254	0.000	0.000	0.000	0.000
288	A	351	ILE	0	0.033	0.035	27.178	0.113	0.113	0.000	0.000	0.000	0.000
289	A	352	GLN	0	0.031	0.013	30.869	0.298	0.298	0.000	0.000	0.000	0.000
290	A	353	LYS	1	0.875	0.954	30.487	9.547	9.547	0.000	0.000	0.000	0.000
291	A	354	GLU	-1	-0.788	-0.871	28.783	-9.858	-9.858	0.000	0.000	0.000	0.000
292	A	355	ALA	0	0.014	0.026	32.099	0.081	0.081	0.000	0.000	0.000	0.000
293	A	356	THR	0	0.013	-0.016	34.370	0.233	0.233	0.000	0.000	0.000	0.000
294	A	357	TRP	0	-0.007	0.013	30.485	0.063	0.063	0.000	0.000	0.000	0.000
295	A	358	THR	0	-0.021	-0.010	33.018	0.060	0.060	0.000	0.000	0.000	0.000
296	A	359	MET	0	-0.015	-0.018	35.363	0.114	0.114	0.000	0.000	0.000	0.000
297	A	360	SER	0	-0.054	-0.029	38.231	0.202	0.202	0.000	0.000	0.000	0.000
298	A	361	ASN	0	0.009	0.015	36.268	0.257	0.257	0.000	0.000	0.000	0.000
299	A	362	ILE	0	-0.013	-0.005	36.999	0.091	0.091	0.000	0.000	0.000	0.000
300	A	363	THR	0	-0.104	-0.077	40.543	0.102	0.102	0.000	0.000	0.000	0.000
301	A	364	ALA	0	0.001	0.007	41.942	0.166	0.166	0.000	0.000	0.000	0.000
302	A	365	GLY	0	0.034	0.046	43.357	0.052	0.052	0.000	0.000	0.000	0.000
303	A	366	ARG	1	0.815	0.897	43.824	6.932	6.932	0.000	0.000	0.000	0.000
304	A	367	GLN	0	0.005	-0.011	47.110	-0.013	-0.013	0.000	0.000	0.000	0.000
305	A	368	ASP	-1	-0.869	-0.928	46.800	-6.527	-6.527	0.000	0.000	0.000	0.000
306	A	369	GLN	0	-0.030	-0.043	42.083	-0.066	-0.066	0.000	0.000	0.000	0.000
307	A	370	ILE	0	0.035	0.027	45.031	-0.097	-0.097	0.000	0.000	0.000	0.000
308	A	371	GLN	0	-0.006	-0.003	47.138	0.051	0.051	0.000	0.000	0.000	0.000
309	A	372	GLN	0	-0.006	-0.002	44.063	0.011	0.011	0.000	0.000	0.000	0.000
310	A	373	VAL	0	0.021	0.013	42.632	-0.092	-0.092	0.000	0.000	0.000	0.000
311	A	374	VAL	0	-0.035	-0.012	45.036	-0.016	-0.016	0.000	0.000	0.000	0.000
312	A	375	ASN	0	-0.010	-0.005	47.606	0.106	0.106	0.000	0.000	0.000	0.000
313	A	376	HIS	0	-0.076	-0.040	42.299	-0.115	-0.115	0.000	0.000	0.000	0.000
314	A	377	GLY	0	0.012	0.013	44.719	-0.104	-0.104	0.000	0.000	0.000	0.000
315	A	378	LEU	0	-0.015	-0.021	40.967	-0.033	-0.033	0.000	0.000	0.000	0.000
316	A	379	VAL	0	0.036	0.029	44.643	-0.065	-0.065	0.000	0.000	0.000	0.000
317	A	380	PRO	0	0.039	0.008	47.387	-0.020	-0.020	0.000	0.000	0.000	0.000
318	A	381	PHE	0	-0.017	-0.001	42.089	-0.047	-0.047	0.000	0.000	0.000	0.000
319	A	382	LEU	0	0.006	0.008	41.712	-0.092	-0.092	0.000	0.000	0.000	0.000
320	A	383	VAL	0	0.029	0.018	44.549	-0.017	-0.017	0.000	0.000	0.000	0.000
321	A	384	GLY	0	0.007	0.020	45.532	0.038	0.038	0.000	0.000	0.000	0.000
322	A	385	VAL	0	-0.026	-0.022	40.395	-0.018	-0.018	0.000	0.000	0.000	0.000
323	A	386	LEU	0	-0.015	-0.009	43.023	-0.048	-0.048	0.000	0.000	0.000	0.000
324	A	387	SER	0	-0.013	-0.018	45.510	0.107	0.107	0.000	0.000	0.000	0.000
325	A	388	LYS	1	0.868	0.935	42.672	7.195	7.195	0.000	0.000	0.000	0.000
326	A	389	ALA	0	0.034	0.028	39.525	-0.141	-0.141	0.000	0.000	0.000	0.000
327	A	390	ASP	-1	-0.857	-0.917	37.029	-8.140	-8.140	0.000	0.000	0.000	0.000
328	A	391	PHE	0	0.041	0.021	39.045	-0.012	-0.012	0.000	0.000	0.000	0.000
329	A	392	LYS	1	0.849	0.906	33.939	8.464	8.464	0.000	0.000	0.000	0.000
330	A	393	THR	0	0.023	0.002	36.944	-0.064	-0.064	0.000	0.000	0.000	0.000
331	A	394	GLN	0	-0.015	-0.007	38.353	0.027	0.027	0.000	0.000	0.000	0.000
332	A	395	LYS	1	0.833	0.897	40.157	7.350	7.350	0.000	0.000	0.000	0.000
333	A	396	GLU	-1	-0.884	-0.953	36.348	-7.888	-7.888	0.000	0.000	0.000	0.000
334	A	397	ALA	0	-0.001	-0.002	39.839	0.067	0.067	0.000	0.000	0.000	0.000
335	A	398	ALA	0	0.010	0.001	42.611	0.128	0.128	0.000	0.000	0.000	0.000
336	A	399	TRP	0	0.013	-0.002	40.643	0.185	0.185	0.000	0.000	0.000	0.000
337	A	400	ALA	0	0.018	0.007	41.601	0.083	0.083	0.000	0.000	0.000	0.000
338	A	401	ILE	0	-0.006	0.012	43.421	0.097	0.097	0.000	0.000	0.000	0.000
339	A	402	THR	0	0.006	0.008	45.899	0.154	0.154	0.000	0.000	0.000	0.000
340	A	403	ASN	0	-0.038	-0.026	42.376	0.206	0.206	0.000	0.000	0.000	0.000
341	A	404	TYR	0	-0.017	-0.032	46.448	0.059	0.059	0.000	0.000	0.000	0.000
342	A	405	THR	0	-0.065	-0.061	48.070	0.126	0.126	0.000	0.000	0.000	0.000
343	A	406	SER	0	-0.027	0.013	49.285	0.105	0.105	0.000	0.000	0.000	0.000
344	A	407	GLY	0	0.045	0.025	49.423	0.079	0.079	0.000	0.000	0.000	0.000
345	A	408	GLY	0	0.021	0.012	50.455	0.041	0.041	0.000	0.000	0.000	0.000
346	A	409	THR	0	-0.042	-0.028	52.016	0.115	0.115	0.000	0.000	0.000	0.000
347	A	410	VAL	0	0.034	-0.002	55.424	-0.034	-0.034	0.000	0.000	0.000	0.000
348	A	411	GLU	-1	-0.928	-0.953	57.388	-5.323	-5.323	0.000	0.000	0.000	0.000
349	A	412	GLN	0	0.006	-0.002	51.217	-0.026	-0.026	0.000	0.000	0.000	0.000
350	A	413	ILE	0	0.031	0.034	53.624	-0.082	-0.082	0.000	0.000	0.000	0.000
351	A	414	VAL	0	0.012	0.009	55.096	-0.006	-0.006	0.000	0.000	0.000	0.000
352	A	415	TYR	0	0.003	-0.004	50.524	-0.043	-0.043	0.000	0.000	0.000	0.000
353	A	416	LEU	0	-0.002	-0.001	49.535	-0.056	-0.056	0.000	0.000	0.000	0.000
354	A	417	VAL	0	0.003	-0.005	53.287	-0.040	-0.040	0.000	0.000	0.000	0.000
355	A	418	HIS	0	-0.002	-0.006	56.392	-0.011	-0.011	0.000	0.000	0.000	0.000
356	A	419	CYS	0	-0.104	-0.039	51.776	-0.033	-0.033	0.000	0.000	0.000	0.000
357	A	420	GLY	0	0.026	0.013	52.913	-0.090	-0.090	0.000	0.000	0.000	0.000
358	A	421	ILE	0	-0.037	-0.018	49.072	-0.039	-0.039	0.000	0.000	0.000	0.000
359	A	422	ILE	0	0.040	0.009	52.630	-0.064	-0.064	0.000	0.000	0.000	0.000
360	A	423	GLU	-1	-0.852	-0.919	54.918	-5.651	-5.651	0.000	0.000	0.000	0.000
361	A	424	PRO	0	-0.017	-0.009	49.405	-0.029	-0.029	0.000	0.000	0.000	0.000
362	A	425	LEU	0	-0.012	-0.003	49.755	-0.090	-0.090	0.000	0.000	0.000	0.000
363	A	426	MET	0	0.034	0.025	51.559	0.018	0.018	0.000	0.000	0.000	0.000
364	A	427	ASN	0	-0.074	-0.044	51.796	0.091	0.091	0.000	0.000	0.000	0.000
365	A	428	LEU	0	-0.014	-0.011	46.118	-0.047	-0.047	0.000	0.000	0.000	0.000
366	A	429	LEU	0	0.007	0.014	49.760	-0.068	-0.068	0.000	0.000	0.000	0.000
367	A	430	SER	0	-0.014	-0.004	52.006	0.085	0.085	0.000	0.000	0.000	0.000
368	A	431	ALA	0	-0.038	-0.006	46.783	-0.033	-0.033	0.000	0.000	0.000	0.000
369	A	432	LYS	1	0.918	0.945	46.782	6.026	6.026	0.000	0.000	0.000	0.000
370	A	433	ASP	-1	-0.749	-0.860	42.982	-7.073	-7.073	0.000	0.000	0.000	0.000
371	A	434	THR	0	0.053	0.016	46.362	0.018	0.018	0.000	0.000	0.000	0.000
372	A	435	LYS	1	0.895	0.963	42.922	6.655	6.655	0.000	0.000	0.000	0.000
373	A	436	ILE	0	0.021	0.002	44.243	0.001	0.001	0.000	0.000	0.000	0.000
374	A	437	ILE	0	0.025	0.023	46.310	0.067	0.067	0.000	0.000	0.000	0.000
375	A	438	GLN	0	-0.008	-0.003	48.115	-0.037	-0.037	0.000	0.000	0.000	0.000
376	A	439	VAL	0	-0.011	0.004	44.845	0.079	0.079	0.000	0.000	0.000	0.000
377	A	440	ILE	0	0.002	0.000	48.209	0.021	0.021	0.000	0.000	0.000	0.000
378	A	441	LEU	0	-0.006	-0.011	50.688	0.080	0.080	0.000	0.000	0.000	0.000
379	A	442	ASP	-1	-0.916	-0.946	50.802	-5.780	-5.780	0.000	0.000	0.000	0.000
380	A	443	ALA	0	0.038	0.011	50.194	0.067	0.067	0.000	0.000	0.000	0.000
381	A	444	ILE	0	-0.017	-0.006	52.213	0.069	0.069	0.000	0.000	0.000	0.000
382	A	445	SER	0	0.046	0.030	55.684	0.134	0.134	0.000	0.000	0.000	0.000
383	A	446	ASN	0	-0.055	-0.020	52.046	0.164	0.164	0.000	0.000	0.000	0.000
384	A	447	ILE	0	-0.019	-0.023	53.292	0.053	0.053	0.000	0.000	0.000	0.000
385	A	448	PHE	0	0.026	0.005	56.954	0.067	0.067	0.000	0.000	0.000	0.000
386	A	449	GLN	0	-0.014	-0.004	57.464	0.123	0.123	0.000	0.000	0.000	0.000
387	A	450	ALA	0	-0.055	-0.026	57.935	0.067	0.067	0.000	0.000	0.000	0.000
388	A	451	ALA	0	0.050	0.020	60.063	0.059	0.059	0.000	0.000	0.000	0.000
389	A	452	GLU	-1	-0.797	-0.880	62.941	-4.727	-4.727	0.000	0.000	0.000	0.000
390	A	453	LYS	1	0.856	0.925	59.811	5.198	5.198	0.000	0.000	0.000	0.000
391	A	454	LEU	0	-0.041	-0.020	62.350	0.007	0.007	0.000	0.000	0.000	0.000
392	A	455	GLY	0	-0.023	0.005	66.282	0.060	0.060	0.000	0.000	0.000	0.000
393	A	456	GLU	-1	-0.908	-0.961	65.067	-4.653	-4.653	0.000	0.000	0.000	0.000
394	A	457	THR	0	-0.023	-0.010	64.701	-0.035	-0.035	0.000	0.000	0.000	0.000
395	A	458	GLU	-1	-0.884	-0.915	66.019	-4.384	-4.384	0.000	0.000	0.000	0.000
396	A	459	LYS	1	0.972	0.976	66.441	4.618	4.618	0.000	0.000	0.000	0.000
397	A	460	LEU	0	-0.030	-0.008	59.397	-0.051	-0.051	0.000	0.000	0.000	0.000
398	A	461	SER	0	0.036	0.001	62.724	-0.079	-0.079	0.000	0.000	0.000	0.000
399	A	462	ILE	0	0.051	0.024	64.659	-0.030	-0.030	0.000	0.000	0.000	0.000
400	A	463	MET	0	-0.060	-0.016	61.011	-0.067	-0.067	0.000	0.000	0.000	0.000
401	A	464	ILE	0	-0.002	-0.009	58.962	-0.089	-0.089	0.000	0.000	0.000	0.000
402	A	465	GLU	-1	-0.932	-0.962	61.213	-4.660	-4.660	0.000	0.000	0.000	0.000
403	A	466	GLU	-1	-0.970	-0.989	63.431	-4.770	-4.770	0.000	0.000	0.000	0.000
404	A	467	CYS	0	-0.138	-0.059	58.395	-0.042	-0.042	0.000	0.000	0.000	0.000
405	A	468	GLY	0	0.013	0.009	59.260	-0.080	-0.080	0.000	0.000	0.000	0.000
406	A	469	GLY	0	-0.008	-0.029	58.404	-0.055	-0.055	0.000	0.000	0.000	0.000
407	A	470	LEU	0	0.017	0.015	59.337	-0.051	-0.051	0.000	0.000	0.000	0.000
408	A	471	ASP	-1	-0.893	-0.945	61.941	-4.940	-4.940	0.000	0.000	0.000	0.000
409	A	472	LYS	1	0.853	0.945	54.716	5.552	5.552	0.000	0.000	0.000	0.000
410	A	473	ILE	0	-0.001	-0.004	57.885	-0.056	-0.056	0.000	0.000	0.000	0.000
411	A	474	GLU	-1	-0.885	-0.953	59.578	-4.689	-4.689	0.000	0.000	0.000	0.000
412	A	475	ALA	0	-0.044	-0.020	59.144	0.027	0.027	0.000	0.000	0.000	0.000
413	A	476	LEU	0	-0.049	-0.026	54.296	-0.030	-0.030	0.000	0.000	0.000	0.000
414	A	477	GLN	0	0.044	0.005	58.013	-0.004	-0.004	0.000	0.000	0.000	0.000
415	A	478	ARG	1	0.860	0.936	60.655	4.768	4.768	0.000	0.000	0.000	0.000
416	A	479	HIS	0	0.001	0.016	52.372	0.000	0.000	0.000	0.000	0.000	0.000
417	A	480	GLU	-1	-0.933	-0.978	52.956	-5.713	-5.713	0.000	0.000	0.000	0.000
418	A	481	ASN	0	0.010	-0.008	51.016	0.017	0.017	0.000	0.000	0.000	0.000
419	A	482	GLU	-1	-0.834	-0.910	54.332	-5.265	-5.265	0.000	0.000	0.000	0.000
420	A	483	SER	0	-0.040	-0.022	52.270	0.028	0.028	0.000	0.000	0.000	0.000
421	A	484	VAL	0	-0.021	0.000	52.334	-0.016	-0.016	0.000	0.000	0.000	0.000
422	A	485	TYR	0	0.042	0.035	54.903	0.085	0.085	0.000	0.000	0.000	0.000
423	A	486	LYS	1	0.858	0.914	58.319	5.164	5.164	0.000	0.000	0.000	0.000
424	A	487	ALA	0	0.001	0.012	56.063	0.065	0.065	0.000	0.000	0.000	0.000
425	A	488	SER	0	-0.011	-0.020	57.454	0.023	0.023	0.000	0.000	0.000	0.000
426	A	489	LEU	0	0.007	0.004	59.514	0.042	0.042	0.000	0.000	0.000	0.000
427	A	490	ASN	0	-0.056	-0.020	60.938	0.041	0.041	0.000	0.000	0.000	0.000
428	A	491	LEU	0	0.011	-0.002	57.410	0.046	0.046	0.000	0.000	0.000	0.000
429	A	492	ILE	0	-0.023	-0.011	62.078	0.040	0.040	0.000	0.000	0.000	0.000
430	A	493	GLU	-1	-0.958	-0.988	64.951	-4.538	-4.538	0.000	0.000	0.000	0.000
431	A	494	LYS	1	0.780	0.899	63.247	4.922	4.922	0.000	0.000	0.000	0.000
432	A	495	TYR	0	-0.112	-0.084	62.044	-0.023	-0.023	0.000	0.000	0.000	0.000
433	A	496	PHE	0	-0.037	-0.015	62.767	-0.019	-0.019	0.000	0.000	0.000	0.000
434	A	497	SER	-1	-0.937	-0.951	68.216	-4.277	-4.277	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:64:MET)