FMO DATABASE

FMODB ID: QKJ1Y

Calculation Name: 1JR1-A-Xray547

Preferred Name:

Target Type:

Ligand Name: inosinic acid | mycophenolic acid | potassium ion

Ligand 3-letter code: IMP | MOA | K

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 1JR1

Chain ID: A

ChEMBL ID:

UniProt ID: P12269

Base Structure: X-ray

Registration Date: 2025-10-03

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	445
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-7582442.942592
FMO2-HF: Nuclear repulsion	7411943.180611
FMO2-HF: Total energy	-170499.761982
FMO2-MP2: Total energy	-170990.967627

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:17:GLY)

Summations of interaction energy for fragment #1(A:17: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.
-51.757	-46.429	11.943	-9.405	-7.864	-0.093

Interaction energy analysis for fragmet #1(A:17:GLY)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.843 / q_NPA : 0.918

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	19	THR	0	0.054	0.006	3.838	4.887	5.815	-0.014	-0.394	-0.521	0.000
22	A	38	LEU	0	-0.026	-0.021	2.137	-2.319	-2.045	2.167	-1.320	-1.121	-0.009
420	A	489	LYS	1	0.842	0.923	2.324	39.892	40.141	1.082	-0.685	-0.645	-0.002
421	A	490	PHE	0	0.031	0.008	3.672	5.553	5.856	0.005	-0.106	-0.201	-0.001
422	A	491	GLU	-1	-0.888	-0.951	2.154	-137.707	-134.207	8.704	-6.885	-5.319	-0.081
423	A	492	LYS	1	0.897	0.934	4.264	38.220	38.294	-0.001	-0.015	-0.057	0.000
4	A	20	ALA	0	0.069	0.023	6.914	0.536	0.536	0.000	0.000	0.000	0.000
5	A	21	GLN	0	-0.012	0.005	9.690	0.105	0.105	0.000	0.000	0.000	0.000
6	A	22	GLN	0	0.108	0.069	7.395	-2.401	-2.401	0.000	0.000	0.000	0.000
7	A	23	LEU	0	0.015	0.019	7.176	1.621	1.621	0.000	0.000	0.000	0.000
8	A	24	PHE	0	0.005	-0.005	9.454	1.912	1.912	0.000	0.000	0.000	0.000
9	A	25	ASN	0	-0.114	-0.087	12.807	3.693	3.693	0.000	0.000	0.000	0.000
10	A	26	CYS	0	0.017	0.023	11.491	0.095	0.095	0.000	0.000	0.000	0.000
11	A	27	GLY	0	0.012	0.008	14.070	1.003	1.003	0.000	0.000	0.000	0.000
12	A	28	ASP	-1	-0.863	-0.924	12.157	-23.569	-23.569	0.000	0.000	0.000	0.000
13	A	29	GLY	0	-0.013	0.004	15.502	0.299	0.299	0.000	0.000	0.000	0.000
14	A	30	LEU	0	0.016	0.016	10.934	0.385	0.385	0.000	0.000	0.000	0.000
15	A	31	THR	0	0.006	-0.016	15.087	1.226	1.226	0.000	0.000	0.000	0.000
16	A	32	TYR	0	0.048	0.003	14.518	-1.539	-1.539	0.000	0.000	0.000	0.000
17	A	33	ASN	0	-0.002	0.016	14.301	-1.387	-1.387	0.000	0.000	0.000	0.000
18	A	34	ASP	-1	-0.746	-0.865	12.735	-20.978	-20.978	0.000	0.000	0.000	0.000
19	A	35	PHE	0	-0.007	0.000	8.295	-1.731	-1.731	0.000	0.000	0.000	0.000
20	A	36	LEU	0	-0.013	0.005	7.444	4.207	4.207	0.000	0.000	0.000	0.000
21	A	37	ILE	0	0.009	-0.008	6.898	-3.543	-3.543	0.000	0.000	0.000	0.000
23	A	39	PRO	0	0.030	0.017	6.182	1.516	1.516	0.000	0.000	0.000	0.000
24	A	40	GLY	0	-0.003	-0.001	8.316	-2.762	-2.762	0.000	0.000	0.000	0.000
25	A	41	TYR	0	-0.035	-0.018	10.643	0.624	0.624	0.000	0.000	0.000	0.000
26	A	42	ILE	0	0.007	0.000	14.090	0.309	0.309	0.000	0.000	0.000	0.000
27	A	43	ASP	-1	-0.810	-0.899	17.214	-14.529	-14.529	0.000	0.000	0.000	0.000
28	A	44	PHE	0	-0.073	-0.032	17.143	0.743	0.743	0.000	0.000	0.000	0.000
29	A	45	THR	0	0.023	-0.002	21.357	-0.550	-0.550	0.000	0.000	0.000	0.000
30	A	46	ALA	0	0.034	0.013	21.570	-0.016	-0.016	0.000	0.000	0.000	0.000
31	A	47	ASP	-1	-0.883	-0.929	22.536	-11.521	-11.521	0.000	0.000	0.000	0.000
32	A	48	GLN	0	-0.003	-0.003	24.130	0.064	0.064	0.000	0.000	0.000	0.000
33	A	49	VAL	0	-0.049	-0.001	20.077	-0.048	-0.048	0.000	0.000	0.000	0.000
34	A	50	ASP	-1	-0.784	-0.851	23.005	-10.961	-10.961	0.000	0.000	0.000	0.000
35	A	51	LEU	0	-0.026	-0.028	22.048	-0.640	-0.640	0.000	0.000	0.000	0.000
36	A	52	THR	0	-0.033	-0.038	24.516	0.309	0.309	0.000	0.000	0.000	0.000
37	A	53	SER	0	-0.050	-0.029	24.607	-0.706	-0.706	0.000	0.000	0.000	0.000
38	A	54	ALA	0	-0.013	0.004	26.091	0.449	0.449	0.000	0.000	0.000	0.000
39	A	55	LEU	0	-0.010	-0.008	27.165	-0.333	-0.333	0.000	0.000	0.000	0.000
40	A	56	THR	0	-0.019	-0.056	29.709	-0.022	-0.022	0.000	0.000	0.000	0.000
41	A	57	LYS	1	0.905	0.955	31.331	9.487	9.487	0.000	0.000	0.000	0.000
42	A	58	LYS	1	0.860	0.953	32.556	8.118	8.118	0.000	0.000	0.000	0.000
43	A	59	ILE	0	-0.019	0.010	33.224	0.115	0.115	0.000	0.000	0.000	0.000
44	A	60	THR	0	0.009	-0.001	29.535	-0.453	-0.453	0.000	0.000	0.000	0.000
45	A	61	LEU	0	-0.024	0.000	29.497	0.356	0.356	0.000	0.000	0.000	0.000
46	A	62	LYS	1	0.865	0.911	29.246	10.107	10.107	0.000	0.000	0.000	0.000
47	A	63	THR	0	0.024	0.003	26.650	-0.358	-0.358	0.000	0.000	0.000	0.000
48	A	64	PRO	0	0.021	0.006	22.634	0.245	0.245	0.000	0.000	0.000	0.000
49	A	65	LEU	0	-0.014	-0.001	24.757	-0.149	-0.149	0.000	0.000	0.000	0.000
50	A	66	VAL	0	0.021	0.006	27.517	0.453	0.453	0.000	0.000	0.000	0.000
51	A	67	SER	0	0.007	-0.025	29.718	-0.207	-0.207	0.000	0.000	0.000	0.000
52	A	68	SER	0	0.018	-0.007	31.268	0.247	0.247	0.000	0.000	0.000	0.000
53	A	69	PRO	0	0.016	0.023	32.952	0.207	0.207	0.000	0.000	0.000	0.000
54	A	70	MET	0	-0.024	-0.031	34.072	-0.078	-0.078	0.000	0.000	0.000	0.000
55	A	71	ASP	-1	-0.702	-0.851	37.673	-7.553	-7.553	0.000	0.000	0.000	0.000
56	A	72	THR	0	-0.002	0.007	37.609	0.090	0.090	0.000	0.000	0.000	0.000
57	A	73	VAL	0	-0.055	-0.030	33.712	-0.242	-0.242	0.000	0.000	0.000	0.000
58	A	74	THR	0	0.004	-0.006	35.888	-0.026	-0.026	0.000	0.000	0.000	0.000
59	A	75	GLU	-1	-0.798	-0.888	38.502	-7.058	-7.058	0.000	0.000	0.000	0.000
60	A	76	ALA	0	0.017	-0.006	41.019	-0.149	-0.149	0.000	0.000	0.000	0.000
61	A	77	GLY	0	-0.004	0.004	42.267	-0.052	-0.052	0.000	0.000	0.000	0.000
62	A	78	MET	0	0.031	0.032	35.422	-0.156	-0.156	0.000	0.000	0.000	0.000
63	A	79	ALA	0	0.007	0.003	37.570	-0.188	-0.188	0.000	0.000	0.000	0.000
64	A	80	ILE	0	-0.015	-0.007	38.328	-0.086	-0.086	0.000	0.000	0.000	0.000
65	A	81	ALA	0	0.001	-0.002	37.870	-0.074	-0.074	0.000	0.000	0.000	0.000
66	A	82	MET	0	0.010	0.018	32.161	-0.284	-0.284	0.000	0.000	0.000	0.000
67	A	83	ALA	0	-0.008	0.019	34.165	-0.206	-0.206	0.000	0.000	0.000	0.000
68	A	84	LEU	0	-0.059	-0.033	35.981	-0.078	-0.078	0.000	0.000	0.000	0.000
69	A	85	THR	0	-0.040	-0.043	32.696	-0.109	-0.109	0.000	0.000	0.000	0.000
70	A	86	GLY	0	0.059	0.039	32.059	-0.294	-0.294	0.000	0.000	0.000	0.000
71	A	87	GLY	0	0.006	0.025	30.701	-0.377	-0.377	0.000	0.000	0.000	0.000
72	A	88	ILE	0	0.004	-0.005	31.552	0.307	0.307	0.000	0.000	0.000	0.000
73	A	89	GLY	0	0.042	0.022	33.209	-0.232	-0.232	0.000	0.000	0.000	0.000
74	A	90	PHE	0	-0.016	-0.011	32.888	0.172	0.172	0.000	0.000	0.000	0.000
75	A	91	ILE	0	-0.020	-0.018	37.041	-0.041	-0.041	0.000	0.000	0.000	0.000
76	A	92	HIS	0	-0.030	-0.018	39.773	-0.115	-0.115	0.000	0.000	0.000	0.000
77	A	93	HIS	0	-0.030	-0.051	39.954	0.310	0.310	0.000	0.000	0.000	0.000
78	A	94	ASN	0	-0.048	-0.016	43.100	0.256	0.256	0.000	0.000	0.000	0.000
79	A	95	CYS	0	-0.028	-0.010	44.839	0.110	0.110	0.000	0.000	0.000	0.000
80	A	96	THR	0	0.039	0.013	47.876	-0.058	-0.058	0.000	0.000	0.000	0.000
81	A	97	PRO	0	0.035	0.012	49.239	-0.102	-0.102	0.000	0.000	0.000	0.000
82	A	98	GLU	-1	-0.775	-0.874	50.149	-6.060	-6.060	0.000	0.000	0.000	0.000
83	A	99	PHE	0	-0.028	-0.008	46.710	0.007	0.007	0.000	0.000	0.000	0.000
84	A	100	GLN	0	0.037	0.010	42.519	0.065	0.065	0.000	0.000	0.000	0.000
85	A	101	ALA	0	0.033	0.026	46.577	-0.115	-0.115	0.000	0.000	0.000	0.000
86	A	102	ASN	0	-0.011	-0.006	48.865	0.092	0.092	0.000	0.000	0.000	0.000
87	A	103	GLU	-1	-0.782	-0.879	44.992	-6.745	-6.745	0.000	0.000	0.000	0.000
88	A	104	VAL	0	0.043	0.013	43.260	-0.109	-0.109	0.000	0.000	0.000	0.000
89	A	105	ARG	1	0.887	0.944	45.303	6.085	6.085	0.000	0.000	0.000	0.000
90	A	106	LYS	1	0.786	0.865	46.904	6.627	6.627	0.000	0.000	0.000	0.000
91	A	107	VAL	0	-0.008	0.001	40.995	0.017	0.017	0.000	0.000	0.000	0.000
92	A	108	LYS	1	0.767	0.874	42.512	7.381	7.381	0.000	0.000	0.000	0.000
93	A	109	LYS	1	0.875	0.939	45.772	6.428	6.428	0.000	0.000	0.000	0.000
94	A	110	TYR	0	0.032	0.038	43.845	0.165	0.165	0.000	0.000	0.000	0.000
95	A	111	GLU	-1	-0.845	-0.940	43.028	-7.304	-7.304	0.000	0.000	0.000	0.000
96	A	112	GLN	0	-0.004	-0.017	46.422	0.050	0.050	0.000	0.000	0.000	0.000
97	A	113	GLY	0	0.040	0.026	48.450	-0.024	-0.024	0.000	0.000	0.000	0.000
98	A	114	PHE	0	0.027	-0.006	49.581	0.091	0.091	0.000	0.000	0.000	0.000
99	A	115	ILE	0	-0.074	-0.016	52.411	-0.029	-0.029	0.000	0.000	0.000	0.000
100	A	116	THR	0	0.075	0.019	54.371	0.038	0.038	0.000	0.000	0.000	0.000
101	A	117	ASP	0	0.008	0.007	55.704	0.068	0.068	0.000	0.000	0.000	0.000
102	A	118	PRO	0	0.002	0.012	57.342	0.093	0.093	0.000	0.000	0.000	0.000
103	A	119	VAL	0	-0.015	-0.028	58.982	-0.076	-0.076	0.000	0.000	0.000	0.000
104	A	120	VAL	0	0.046	0.007	60.600	0.001	0.001	0.000	0.000	0.000	0.000
105	A	121	LEU	0	-0.016	-0.071	59.841	-0.005	-0.005	0.000	0.000	0.000	0.000
106	A	122	SER	0	0.046	-0.008	62.908	0.002	0.002	0.000	0.000	0.000	0.000
107	A	123	PRO	0	-0.060	-0.027	65.065	0.042	0.042	0.000	0.000	0.000	0.000
108	A	124	LYS	1	0.883	0.946	62.684	4.954	4.954	0.000	0.000	0.000	0.000
109	A	125	ASP	-1	-0.835	-0.880	63.073	-4.950	-4.950	0.000	0.000	0.000	0.000
110	A	126	ARG	1	0.830	0.881	61.644	4.976	4.976	0.000	0.000	0.000	0.000
111	A	127	VAL	0	0.002	0.038	65.234	0.045	0.045	0.000	0.000	0.000	0.000
112	A	128	ARG	1	1.051	1.006	67.772	4.451	4.451	0.000	0.000	0.000	0.000
113	A	129	ASP	0	-0.039	-0.033	69.391	0.053	0.053	0.000	0.000	0.000	0.000
114	A	130	VAL	0	0.105	0.016	68.108	0.041	0.041	0.000	0.000	0.000	0.000
115	A	131	PHE	0	0.024	0.004	67.713	-0.085	-0.085	0.000	0.000	0.000	0.000
116	A	132	GLU	-1	-0.718	-0.933	65.806	-4.863	-4.863	0.000	0.000	0.000	0.000
117	A	133	ALA	0	-0.065	-0.002	69.227	0.083	0.083	0.000	0.000	0.000	0.000
118	A	134	LYS	-1	-0.870	-0.897	64.411	-4.475	-4.475	0.000	0.000	0.000	0.000
119	A	150	MET	1	0.715	0.862	69.944	4.568	4.568	0.000	0.000	0.000	0.000
120	A	151	GLY	0	0.091	0.038	69.607	-0.083	-0.083	0.000	0.000	0.000	0.000
121	A	152	SER	0	-0.034	-0.026	70.798	0.077	0.077	0.000	0.000	0.000	0.000
122	A	153	ARG	0	0.153	0.124	63.767	-0.026	-0.026	0.000	0.000	0.000	0.000
123	A	154	LEU	0	-0.019	0.014	69.058	0.068	0.068	0.000	0.000	0.000	0.000
124	A	155	VAL	0	-0.076	-0.024	64.246	-0.063	-0.063	0.000	0.000	0.000	0.000
125	A	178	ILE	1	0.734	0.872	72.675	4.366	4.366	0.000	0.000	0.000	0.000
126	A	179	MET	0	0.016	0.032	73.654	0.038	0.038	0.000	0.000	0.000	0.000
127	A	180	THR	0	0.027	-0.005	70.041	0.065	0.065	0.000	0.000	0.000	0.000
128	A	181	LYS	1	0.978	0.995	71.200	4.125	4.125	0.000	0.000	0.000	0.000
129	A	182	ARG	1	0.837	0.876	67.314	4.680	4.680	0.000	0.000	0.000	0.000
130	A	183	GLU	-1	-0.945	-0.981	71.026	-4.236	-4.236	0.000	0.000	0.000	0.000
131	A	184	ASP	-1	-0.877	-0.937	70.952	-4.410	-4.410	0.000	0.000	0.000	0.000
132	A	185	LEU	0	-0.135	-0.062	65.401	-0.084	-0.084	0.000	0.000	0.000	0.000
133	A	186	VAL	0	-0.027	-0.012	61.896	-0.001	-0.001	0.000	0.000	0.000	0.000
134	A	187	VAL	0	0.023	-0.013	62.604	-0.034	-0.034	0.000	0.000	0.000	0.000
135	A	188	ALA	0	-0.029	-0.022	58.240	-0.021	-0.021	0.000	0.000	0.000	0.000
136	A	189	PRO	0	0.090	0.030	58.645	0.045	0.045	0.000	0.000	0.000	0.000
137	A	190	ALA	0	0.022	0.000	58.094	-0.109	-0.109	0.000	0.000	0.000	0.000
138	A	191	GLY	0	-0.008	-0.003	54.730	0.021	0.021	0.000	0.000	0.000	0.000
139	A	192	ILE	0	-0.021	0.020	53.432	-0.107	-0.107	0.000	0.000	0.000	0.000
140	A	193	THR	0	-0.020	-0.020	47.191	-0.098	-0.098	0.000	0.000	0.000	0.000
141	A	194	LEU	0	-0.005	-0.024	46.106	0.079	0.079	0.000	0.000	0.000	0.000
142	A	195	LYS	1	0.950	0.971	46.505	6.685	6.685	0.000	0.000	0.000	0.000
143	A	196	GLU	-1	-0.770	-0.890	48.796	-5.996	-5.996	0.000	0.000	0.000	0.000
144	A	197	ALA	0	0.036	0.019	52.259	0.089	0.089	0.000	0.000	0.000	0.000
145	A	198	ASN	0	-0.087	-0.031	50.103	0.027	0.027	0.000	0.000	0.000	0.000
146	A	199	GLU	-1	-0.886	-0.944	52.279	-5.941	-5.941	0.000	0.000	0.000	0.000
147	A	200	ILE	0	0.048	0.020	54.171	0.097	0.097	0.000	0.000	0.000	0.000
148	A	201	LEU	0	-0.002	-0.003	56.674	0.127	0.127	0.000	0.000	0.000	0.000
149	A	202	GLN	0	0.030	0.040	52.261	-0.067	-0.067	0.000	0.000	0.000	0.000
150	A	203	ARG	1	0.912	0.928	56.532	5.247	5.247	0.000	0.000	0.000	0.000
151	A	204	SER	0	0.031	-0.024	53.751	0.035	0.035	0.000	0.000	0.000	0.000
152	A	205	LYS	1	0.936	0.974	56.733	5.099	5.099	0.000	0.000	0.000	0.000
153	A	206	LYS	1	0.915	0.965	59.742	5.077	5.077	0.000	0.000	0.000	0.000
154	A	207	GLY	0	0.015	0.029	57.443	0.023	0.023	0.000	0.000	0.000	0.000
155	A	208	LYS	0	-0.097	-0.039	50.988	-0.012	-0.012	0.000	0.000	0.000	0.000
156	A	209	LEU	0	0.035	0.033	56.611	0.075	0.075	0.000	0.000	0.000	0.000
157	A	210	PRO	0	-0.037	-0.019	57.773	-0.075	-0.075	0.000	0.000	0.000	0.000
158	A	211	ILE	0	-0.058	-0.009	58.177	0.078	0.078	0.000	0.000	0.000	0.000
159	A	212	VAL	0	0.067	0.059	61.252	0.013	0.013	0.000	0.000	0.000	0.000
160	A	213	ASN	0	-0.022	-0.026	62.146	-0.068	-0.068	0.000	0.000	0.000	0.000
161	A	214	GLU	-1	-0.882	-0.943	63.402	-4.808	-4.808	0.000	0.000	0.000	0.000
162	A	215	ASN	0	-0.019	-0.001	66.019	0.068	0.068	0.000	0.000	0.000	0.000
163	A	216	ASP	-1	-0.720	-0.852	67.463	-4.637	-4.637	0.000	0.000	0.000	0.000
164	A	217	GLU	-1	-0.872	-0.945	65.513	-4.733	-4.733	0.000	0.000	0.000	0.000
165	A	218	LEU	0	-0.162	0.006	61.529	-0.082	-0.082	0.000	0.000	0.000	0.000
166	A	219	VAL	0	-0.015	0.007	59.031	-0.003	-0.003	0.000	0.000	0.000	0.000
167	A	220	ALA	0	0.004	0.003	56.200	-0.093	-0.093	0.000	0.000	0.000	0.000
168	A	221	ILE	0	-0.003	0.001	56.973	0.080	0.080	0.000	0.000	0.000	0.000
169	A	222	ILE	0	0.030	0.034	52.087	-0.138	-0.138	0.000	0.000	0.000	0.000
170	A	223	ALA	0	0.036	0.021	53.550	0.122	0.122	0.000	0.000	0.000	0.000
171	A	224	ARG	1	0.756	0.897	52.767	5.602	5.602	0.000	0.000	0.000	0.000
172	A	225	THR	0	0.064	0.003	50.791	-0.092	-0.092	0.000	0.000	0.000	0.000
173	A	226	ASP	0	0.002	-0.008	48.532	-0.105	-0.105	0.000	0.000	0.000	0.000
174	A	227	LEU	0	0.012	-0.005	47.106	-0.146	-0.146	0.000	0.000	0.000	0.000
175	A	228	LYS	1	0.841	0.916	46.582	6.691	6.691	0.000	0.000	0.000	0.000
176	A	229	LYS	1	0.876	0.963	44.331	6.588	6.588	0.000	0.000	0.000	0.000
177	A	230	ASN	0	0.046	0.009	42.728	-0.289	-0.289	0.000	0.000	0.000	0.000
178	A	231	ARG	1	0.873	0.948	42.121	6.640	6.640	0.000	0.000	0.000	0.000
179	A	232	ASP	-1	-0.841	-0.900	42.016	-7.118	-7.118	0.000	0.000	0.000	0.000
180	A	233	TYR	0	-0.016	-0.006	37.990	-0.165	-0.165	0.000	0.000	0.000	0.000
181	A	234	PRO	0	0.006	0.001	36.077	-0.019	-0.019	0.000	0.000	0.000	0.000
182	A	235	LEU	0	0.004	-0.004	30.996	-0.134	-0.134	0.000	0.000	0.000	0.000
183	A	236	ALA	0	-0.027	-0.003	34.445	-0.124	-0.124	0.000	0.000	0.000	0.000
184	A	237	SER	0	-0.038	-0.028	33.779	0.063	0.063	0.000	0.000	0.000	0.000
185	A	238	LYS	1	0.807	0.899	36.298	7.851	7.851	0.000	0.000	0.000	0.000
186	A	239	ASP	-1	-0.725	-0.846	38.922	-7.354	-7.354	0.000	0.000	0.000	0.000
187	A	240	ALA	0	-0.006	-0.020	41.298	0.058	0.058	0.000	0.000	0.000	0.000
188	A	241	LYS	1	0.873	0.936	43.453	6.574	6.574	0.000	0.000	0.000	0.000
189	A	242	LYS	1	0.920	0.967	43.207	7.287	7.287	0.000	0.000	0.000	0.000
190	A	243	GLN	0	-0.048	-0.032	44.562	0.167	0.167	0.000	0.000	0.000	0.000
191	A	244	LEU	0	-0.010	0.005	39.642	-0.142	-0.142	0.000	0.000	0.000	0.000
192	A	245	LEU	0	-0.047	-0.013	35.601	0.138	0.138	0.000	0.000	0.000	0.000
193	A	246	CYS	0	-0.037	-0.030	38.761	-0.104	-0.104	0.000	0.000	0.000	0.000
194	A	247	GLY	0	0.039	0.031	37.411	0.050	0.050	0.000	0.000	0.000	0.000
195	A	248	ALA	0	-0.022	-0.008	38.448	0.132	0.132	0.000	0.000	0.000	0.000
196	A	249	ALA	0	0.012	0.010	37.769	-0.177	-0.177	0.000	0.000	0.000	0.000
197	A	250	ILE	0	-0.010	0.000	39.372	0.242	0.242	0.000	0.000	0.000	0.000
198	A	251	GLY	0	0.049	0.035	40.403	-0.248	-0.248	0.000	0.000	0.000	0.000
199	A	252	THR	0	-0.084	-0.067	40.269	-0.075	-0.075	0.000	0.000	0.000	0.000
200	A	253	HIS	0	0.036	0.032	43.340	0.092	0.092	0.000	0.000	0.000	0.000
201	A	254	GLU	-1	-0.785	-0.896	47.072	-6.451	-6.451	0.000	0.000	0.000	0.000
202	A	255	ASP	-1	-0.874	-0.936	49.547	-6.263	-6.263	0.000	0.000	0.000	0.000
203	A	256	ASP	-1	-0.819	-0.929	45.182	-7.134	-7.134	0.000	0.000	0.000	0.000
204	A	257	LYS	1	0.807	0.896	47.035	6.438	6.438	0.000	0.000	0.000	0.000
205	A	258	TYR	0	-0.009	-0.010	49.032	0.040	0.040	0.000	0.000	0.000	0.000
206	A	259	ARG	1	0.848	0.918	45.086	6.935	6.935	0.000	0.000	0.000	0.000
207	A	260	LEU	0	0.007	0.000	43.977	-0.046	-0.046	0.000	0.000	0.000	0.000
208	A	261	ASP	-1	-0.798	-0.860	46.942	-6.321	-6.321	0.000	0.000	0.000	0.000
209	A	262	LEU	0	-0.010	-0.006	50.247	0.050	0.050	0.000	0.000	0.000	0.000
210	A	263	LEU	0	-0.027	-0.019	43.812	-0.023	-0.023	0.000	0.000	0.000	0.000
211	A	264	ALA	0	-0.003	0.002	46.721	-0.077	-0.077	0.000	0.000	0.000	0.000
212	A	265	LEU	0	-0.034	-0.016	47.810	0.033	0.033	0.000	0.000	0.000	0.000
213	A	266	ALA	0	-0.066	-0.019	47.673	0.074	0.074	0.000	0.000	0.000	0.000
214	A	267	GLY	0	-0.040	-0.017	46.949	-0.040	-0.040	0.000	0.000	0.000	0.000
215	A	268	VAL	0	-0.044	-0.026	41.167	-0.127	-0.127	0.000	0.000	0.000	0.000
216	A	269	ASP	-1	-0.775	-0.870	39.224	-7.636	-7.636	0.000	0.000	0.000	0.000
217	A	270	VAL	0	-0.020	-0.026	35.175	-0.135	-0.135	0.000	0.000	0.000	0.000
218	A	271	VAL	0	0.003	0.007	38.273	0.081	0.081	0.000	0.000	0.000	0.000
219	A	272	VAL	0	-0.030	-0.008	33.401	-0.177	-0.177	0.000	0.000	0.000	0.000
220	A	273	LEU	0	0.006	0.005	36.323	0.204	0.204	0.000	0.000	0.000	0.000
221	A	274	ASP	-1	-0.833	-0.903	36.139	-9.029	-9.029	0.000	0.000	0.000	0.000
222	A	275	SER	0	-0.006	-0.020	35.560	0.163	0.163	0.000	0.000	0.000	0.000
223	A	276	SER	0	-0.011	-0.005	33.368	-0.210	-0.210	0.000	0.000	0.000	0.000
224	A	277	GLN	0	0.048	0.015	32.393	-0.591	-0.591	0.000	0.000	0.000	0.000
225	A	278	GLY	0	0.020	0.028	32.837	0.286	0.286	0.000	0.000	0.000	0.000
226	A	279	ASN	0	-0.001	0.002	33.052	0.424	0.424	0.000	0.000	0.000	0.000
227	A	280	SER	0	0.025	0.011	34.992	0.148	0.148	0.000	0.000	0.000	0.000
228	A	281	ILE	0	0.043	0.014	38.804	-0.016	-0.016	0.000	0.000	0.000	0.000
229	A	282	PHE	0	0.061	0.023	41.937	0.074	0.074	0.000	0.000	0.000	0.000
230	A	283	GLN	0	0.044	0.039	35.658	-0.129	-0.129	0.000	0.000	0.000	0.000
231	A	284	ILE	0	-0.028	-0.009	37.674	0.021	0.021	0.000	0.000	0.000	0.000
232	A	285	ASN	0	0.010	-0.014	40.023	-0.010	-0.010	0.000	0.000	0.000	0.000
233	A	286	MET	0	0.009	0.031	41.758	0.144	0.144	0.000	0.000	0.000	0.000
234	A	287	ILE	0	-0.010	-0.016	36.987	0.058	0.058	0.000	0.000	0.000	0.000
235	A	288	LYS	1	0.955	0.987	40.610	7.676	7.676	0.000	0.000	0.000	0.000
236	A	289	TYR	0	0.072	0.035	43.204	0.122	0.122	0.000	0.000	0.000	0.000
237	A	290	MET	0	-0.032	-0.015	40.842	0.059	0.059	0.000	0.000	0.000	0.000
238	A	291	LYS	1	0.804	0.890	38.702	8.069	8.069	0.000	0.000	0.000	0.000
239	A	292	GLU	-1	-0.938	-0.965	43.296	-6.411	-6.411	0.000	0.000	0.000	0.000
240	A	293	LYS	1	0.839	0.917	47.015	6.326	6.326	0.000	0.000	0.000	0.000
241	A	294	TYR	0	-0.067	-0.072	44.947	0.119	0.119	0.000	0.000	0.000	0.000
242	A	295	PRO	0	0.037	0.030	43.894	-0.213	-0.213	0.000	0.000	0.000	0.000
243	A	296	ASN	0	-0.072	-0.048	42.268	-0.256	-0.256	0.000	0.000	0.000	0.000
244	A	297	LEU	0	0.016	0.022	41.031	-0.174	-0.174	0.000	0.000	0.000	0.000
245	A	298	GLN	0	-0.026	0.003	35.663	-0.350	-0.350	0.000	0.000	0.000	0.000
246	A	299	VAL	0	0.020	-0.005	37.136	0.021	0.021	0.000	0.000	0.000	0.000
247	A	300	ILE	0	-0.022	-0.012	31.505	-0.222	-0.222	0.000	0.000	0.000	0.000
248	A	301	GLY	0	0.016	0.002	32.929	0.222	0.222	0.000	0.000	0.000	0.000
249	A	302	GLY	0	0.047	0.009	32.062	-0.248	-0.248	0.000	0.000	0.000	0.000
250	A	303	ASN	0	-0.086	-0.050	29.176	0.018	0.018	0.000	0.000	0.000	0.000
251	A	304	VAL	0	-0.001	0.012	27.218	0.129	0.129	0.000	0.000	0.000	0.000
252	A	305	VAL	0	0.008	-0.004	24.574	-0.440	-0.440	0.000	0.000	0.000	0.000
253	A	306	THR	0	-0.027	-0.033	23.949	-0.610	-0.610	0.000	0.000	0.000	0.000
254	A	307	ALA	0	0.076	0.032	24.159	0.344	0.344	0.000	0.000	0.000	0.000
255	A	308	ALA	0	0.019	0.016	25.993	0.353	0.353	0.000	0.000	0.000	0.000
256	A	309	GLN	0	0.003	-0.002	28.540	-0.056	-0.056	0.000	0.000	0.000	0.000
257	A	310	ALA	0	0.020	0.011	27.255	0.290	0.290	0.000	0.000	0.000	0.000
258	A	311	LYS	1	0.859	0.920	29.317	9.886	9.886	0.000	0.000	0.000	0.000
259	A	312	ASN	0	0.014	-0.004	31.306	0.211	0.211	0.000	0.000	0.000	0.000
260	A	313	LEU	0	0.004	0.008	32.116	0.282	0.282	0.000	0.000	0.000	0.000
261	A	314	ILE	0	-0.035	-0.020	28.525	0.129	0.129	0.000	0.000	0.000	0.000
262	A	315	ASP	-1	-0.856	-0.912	33.102	-9.143	-9.143	0.000	0.000	0.000	0.000
263	A	316	ALA	0	-0.081	-0.037	36.062	0.279	0.279	0.000	0.000	0.000	0.000
264	A	317	GLY	0	0.019	0.018	36.479	0.247	0.247	0.000	0.000	0.000	0.000
265	A	318	VAL	0	-0.058	-0.020	31.925	0.051	0.051	0.000	0.000	0.000	0.000
266	A	319	ASP	-1	-0.770	-0.874	33.791	-8.720	-8.720	0.000	0.000	0.000	0.000
267	A	320	ALA	0	0.025	0.001	29.652	-0.243	-0.243	0.000	0.000	0.000	0.000
268	A	321	LEU	0	-0.012	-0.005	27.307	0.274	0.274	0.000	0.000	0.000	0.000
269	A	322	ARG	1	0.850	0.924	27.788	9.525	9.525	0.000	0.000	0.000	0.000
270	A	323	VAL	0	-0.028	-0.017	22.933	0.073	0.073	0.000	0.000	0.000	0.000
271	A	324	GLY	0	0.051	0.039	24.945	-0.412	-0.412	0.000	0.000	0.000	0.000
272	A	325	MET	0	-0.011	0.001	25.750	0.448	0.448	0.000	0.000	0.000	0.000
273	A	326	GLY	0	0.044	0.011	26.823	-0.328	-0.328	0.000	0.000	0.000	0.000
274	A	327	CYS	0	-0.045	-0.005	23.908	0.115	0.115	0.000	0.000	0.000	0.000
275	A	328	GLY	0	0.025	0.008	25.857	-0.233	-0.233	0.000	0.000	0.000	0.000
276	A	329	SER	0	0.002	-0.008	27.997	0.123	0.123	0.000	0.000	0.000	0.000
277	A	330	ILE	0	-0.025	0.016	29.133	0.110	0.110	0.000	0.000	0.000	0.000
278	A	331	CYS	0	-0.085	-0.013	30.198	0.322	0.322	0.000	0.000	0.000	0.000
279	A	332	ILE	0	0.069	0.038	31.312	-0.139	-0.139	0.000	0.000	0.000	0.000
280	A	333	THR	0	-0.011	-0.030	31.720	0.130	0.130	0.000	0.000	0.000	0.000
281	A	334	GLN	0	-0.026	-0.009	25.247	-0.174	-0.174	0.000	0.000	0.000	0.000
282	A	335	GLU	-1	-0.871	-0.943	30.305	-10.289	-10.289	0.000	0.000	0.000	0.000
283	A	336	VAL	0	-0.037	-0.012	32.529	0.213	0.213	0.000	0.000	0.000	0.000
284	A	337	LEU	0	-0.048	-0.030	34.372	0.230	0.230	0.000	0.000	0.000	0.000
285	A	338	ALA	0	-0.005	0.014	31.704	-0.036	-0.036	0.000	0.000	0.000	0.000
286	A	339	CYS	0	-0.020	-0.008	30.011	-0.316	-0.316	0.000	0.000	0.000	0.000
287	A	340	GLY	0	0.031	-0.010	27.580	0.149	0.149	0.000	0.000	0.000	0.000
288	A	341	ARG	1	0.865	0.923	21.053	14.341	14.341	0.000	0.000	0.000	0.000
289	A	342	PRO	0	0.033	0.030	18.863	0.112	0.112	0.000	0.000	0.000	0.000
290	A	343	GLN	0	0.074	0.036	19.777	-0.368	-0.368	0.000	0.000	0.000	0.000
291	A	344	ALA	0	-0.021	-0.001	14.698	0.063	0.063	0.000	0.000	0.000	0.000
292	A	345	THR	0	-0.002	-0.013	16.429	-0.557	-0.557	0.000	0.000	0.000	0.000
293	A	346	ALA	0	-0.042	-0.019	17.290	0.342	0.342	0.000	0.000	0.000	0.000
294	A	347	VAL	0	0.013	0.005	18.066	0.377	0.377	0.000	0.000	0.000	0.000
295	A	348	TYR	0	0.053	0.046	14.021	0.382	0.382	0.000	0.000	0.000	0.000
296	A	349	LYS	1	0.823	0.909	16.794	18.603	18.603	0.000	0.000	0.000	0.000
297	A	350	VAL	0	-0.015	0.006	19.692	0.584	0.584	0.000	0.000	0.000	0.000
298	A	351	SER	0	0.003	-0.010	18.927	0.704	0.704	0.000	0.000	0.000	0.000
299	A	352	GLU	-1	-0.886	-0.933	17.563	-15.382	-15.382	0.000	0.000	0.000	0.000
300	A	353	TYR	0	0.070	0.027	19.779	0.377	0.377	0.000	0.000	0.000	0.000
301	A	354	ALA	0	0.041	0.010	23.494	0.402	0.402	0.000	0.000	0.000	0.000
302	A	355	ARG	1	0.847	0.931	18.820	16.339	16.339	0.000	0.000	0.000	0.000
303	A	356	ARG	1	0.842	0.921	21.005	14.287	14.287	0.000	0.000	0.000	0.000
304	A	357	PHE	0	-0.007	-0.001	25.834	0.402	0.402	0.000	0.000	0.000	0.000
305	A	358	GLY	0	0.004	0.009	27.617	0.382	0.382	0.000	0.000	0.000	0.000
306	A	359	VAL	0	-0.063	-0.035	27.629	0.365	0.365	0.000	0.000	0.000	0.000
307	A	360	PRO	0	-0.024	0.002	25.754	-0.464	-0.464	0.000	0.000	0.000	0.000
308	A	361	VAL	0	0.005	0.007	22.457	0.328	0.328	0.000	0.000	0.000	0.000
309	A	362	ILE	0	0.030	0.019	24.255	-0.295	-0.295	0.000	0.000	0.000	0.000
310	A	363	ALA	0	-0.006	-0.007	21.453	0.020	0.020	0.000	0.000	0.000	0.000
311	A	364	ASP	-1	-0.777	-0.888	23.503	-10.671	-10.671	0.000	0.000	0.000	0.000
312	A	365	GLY	0	0.044	0.022	25.628	-0.111	-0.111	0.000	0.000	0.000	0.000
313	A	366	GLY	0	-0.006	-0.022	22.800	-0.553	-0.553	0.000	0.000	0.000	0.000
314	A	367	ILE	0	-0.069	-0.037	21.127	-0.477	-0.477	0.000	0.000	0.000	0.000
315	A	368	GLN	0	0.014	0.006	21.974	0.179	0.179	0.000	0.000	0.000	0.000
316	A	369	ASN	0	0.002	-0.009	19.625	-0.028	-0.028	0.000	0.000	0.000	0.000
317	A	370	VAL	0	0.109	0.051	19.408	-0.316	-0.316	0.000	0.000	0.000	0.000
318	A	371	GLY	0	0.033	0.025	16.790	-0.440	-0.440	0.000	0.000	0.000	0.000
319	A	372	HIS	0	-0.049	-0.032	16.095	-0.485	-0.485	0.000	0.000	0.000	0.000
320	A	373	ILE	0	0.033	0.021	18.150	-0.267	-0.267	0.000	0.000	0.000	0.000
321	A	374	ALA	0	0.021	0.013	15.789	-0.099	-0.099	0.000	0.000	0.000	0.000
322	A	375	LYS	1	0.862	0.932	12.094	23.133	23.133	0.000	0.000	0.000	0.000
323	A	376	ALA	0	-0.003	-0.003	14.629	-0.481	-0.481	0.000	0.000	0.000	0.000
324	A	377	LEU	0	-0.026	-0.017	17.470	0.078	0.078	0.000	0.000	0.000	0.000
325	A	378	ALA	0	0.008	0.005	12.113	0.038	0.038	0.000	0.000	0.000	0.000
326	A	379	LEU	0	-0.059	-0.020	11.547	-1.256	-1.256	0.000	0.000	0.000	0.000
327	A	380	GLY	0	0.013	-0.009	14.686	0.475	0.475	0.000	0.000	0.000	0.000
328	A	381	ALA	0	-0.016	0.014	17.656	0.925	0.925	0.000	0.000	0.000	0.000
329	A	382	SER	0	-0.062	-0.033	20.437	-0.183	-0.183	0.000	0.000	0.000	0.000
330	A	383	THR	0	0.013	0.005	23.177	0.198	0.198	0.000	0.000	0.000	0.000
331	A	384	VAL	0	-0.032	-0.016	21.367	-0.434	-0.434	0.000	0.000	0.000	0.000
332	A	385	MET	0	-0.041	0.009	24.542	0.460	0.460	0.000	0.000	0.000	0.000
333	A	386	MET	0	-0.017	-0.009	26.125	-0.437	-0.437	0.000	0.000	0.000	0.000
334	A	387	GLY	0	0.082	0.028	28.440	0.410	0.410	0.000	0.000	0.000	0.000
335	A	388	SER	0	0.023	0.016	29.198	0.092	0.092	0.000	0.000	0.000	0.000
336	A	389	LEU	0	-0.049	-0.030	25.031	0.217	0.217	0.000	0.000	0.000	0.000
337	A	390	LEU	0	0.024	0.002	29.223	0.055	0.055	0.000	0.000	0.000	0.000
338	A	391	ALA	0	-0.012	-0.007	32.311	0.273	0.273	0.000	0.000	0.000	0.000
339	A	392	ALA	0	-0.010	0.006	34.782	0.194	0.194	0.000	0.000	0.000	0.000
340	A	393	THR	0	-0.001	0.000	34.293	0.100	0.100	0.000	0.000	0.000	0.000
341	A	394	THR	0	-0.032	-0.030	37.063	0.209	0.209	0.000	0.000	0.000	0.000
342	A	395	GLU	-1	-0.779	-0.866	38.448	-8.071	-8.071	0.000	0.000	0.000	0.000
343	A	396	ALA	0	-0.032	0.005	37.182	0.025	0.025	0.000	0.000	0.000	0.000
344	A	397	PRO	0	-0.008	0.002	39.211	0.151	0.151	0.000	0.000	0.000	0.000
345	A	398	GLY	0	0.029	0.017	41.507	-0.130	-0.130	0.000	0.000	0.000	0.000
346	A	399	GLU	-1	-0.954	-0.972	43.976	-6.793	-6.793	0.000	0.000	0.000	0.000
347	A	400	TYR	0	-0.068	-0.063	39.150	-0.097	-0.097	0.000	0.000	0.000	0.000
348	A	401	PHE	0	0.054	0.030	42.188	0.120	0.120	0.000	0.000	0.000	0.000
349	A	402	PHE	0	0.006	-0.024	43.929	-0.188	-0.188	0.000	0.000	0.000	0.000
350	A	403	SER	0	-0.006	-0.010	42.033	0.039	0.039	0.000	0.000	0.000	0.000
351	A	404	ASP	-1	-0.856	-0.921	40.465	-7.815	-7.815	0.000	0.000	0.000	0.000
352	A	405	GLY	0	-0.028	-0.013	42.910	-0.069	-0.069	0.000	0.000	0.000	0.000
353	A	406	ILE	0	-0.014	0.003	37.107	-0.064	-0.064	0.000	0.000	0.000	0.000
354	A	407	ARG	1	0.860	0.936	40.662	7.592	7.592	0.000	0.000	0.000	0.000
355	A	408	LEU	0	-0.009	-0.014	38.261	-0.314	-0.314	0.000	0.000	0.000	0.000
356	A	409	LYS	1	0.843	0.938	38.891	7.991	7.991	0.000	0.000	0.000	0.000
357	A	410	LYS	1	0.867	0.928	39.107	7.599	7.599	0.000	0.000	0.000	0.000
358	A	411	TYR	0	-0.011	-0.035	32.419	-0.229	-0.229	0.000	0.000	0.000	0.000
359	A	412	ARG	1	0.803	0.902	37.624	7.386	7.386	0.000	0.000	0.000	0.000
360	A	413	GLY	0	0.036	0.012	35.964	-0.113	-0.113	0.000	0.000	0.000	0.000
361	A	414	MET	0	0.009	0.036	36.709	0.165	0.165	0.000	0.000	0.000	0.000
362	A	415	GLY	0	0.050	0.027	37.584	0.169	0.169	0.000	0.000	0.000	0.000
363	A	416	SER	0	-0.018	-0.016	38.989	0.078	0.078	0.000	0.000	0.000	0.000
364	A	417	LEU	0	0.030	-0.014	40.581	0.088	0.088	0.000	0.000	0.000	0.000
365	A	418	ASP	-1	-0.831	-0.877	43.810	-7.109	-7.109	0.000	0.000	0.000	0.000
366	A	419	ALA	0	-0.100	-0.052	41.737	0.092	0.092	0.000	0.000	0.000	0.000
367	A	420	MET	-1	-0.822	-0.863	42.343	-6.836	-6.836	0.000	0.000	0.000	0.000
368	A	437	ILE	0	0.011	-0.012	46.785	0.041	0.041	0.000	0.000	0.000	0.000
369	A	438	LYS	1	0.830	0.909	45.449	6.648	6.648	0.000	0.000	0.000	0.000
370	A	439	VAL	0	0.016	0.013	40.073	-0.007	-0.007	0.000	0.000	0.000	0.000
371	A	440	ALA	0	-0.002	0.007	40.121	-0.069	-0.069	0.000	0.000	0.000	0.000
372	A	441	GLN	0	0.068	0.016	35.919	-0.390	-0.390	0.000	0.000	0.000	0.000
373	A	442	GLY	0	0.005	-0.005	35.022	-0.359	-0.359	0.000	0.000	0.000	0.000
374	A	443	VAL	0	0.005	0.008	35.284	0.297	0.297	0.000	0.000	0.000	0.000
375	A	444	SER	0	0.011	-0.032	37.297	-0.130	-0.130	0.000	0.000	0.000	0.000
376	A	445	GLY	0	0.018	0.013	36.970	0.121	0.121	0.000	0.000	0.000	0.000
377	A	446	ALA	0	-0.006	-0.008	37.268	0.237	0.237	0.000	0.000	0.000	0.000
378	A	447	VAL	0	-0.041	-0.017	33.424	-0.304	-0.304	0.000	0.000	0.000	0.000
379	A	448	GLN	0	0.064	0.035	34.325	0.129	0.129	0.000	0.000	0.000	0.000
380	A	449	ASP	-1	-0.823	-0.902	34.904	-8.421	-8.421	0.000	0.000	0.000	0.000
381	A	450	LYS	1	0.868	0.962	30.573	9.735	9.735	0.000	0.000	0.000	0.000
382	A	451	GLY	0	0.010	0.021	34.655	-0.118	-0.118	0.000	0.000	0.000	0.000
383	A	452	SER	0	-0.052	-0.052	37.417	-0.004	-0.004	0.000	0.000	0.000	0.000
384	A	453	ILE	0	0.043	0.002	33.596	-0.290	-0.290	0.000	0.000	0.000	0.000
385	A	454	HIS	0	0.019	0.003	33.932	-0.392	-0.392	0.000	0.000	0.000	0.000
386	A	455	LYS	1	0.875	0.941	34.269	8.923	8.923	0.000	0.000	0.000	0.000
387	A	456	PHE	0	0.048	0.019	28.009	-0.304	-0.304	0.000	0.000	0.000	0.000
388	A	457	VAL	0	0.023	0.003	29.409	-0.435	-0.435	0.000	0.000	0.000	0.000
389	A	458	PRO	0	0.012	-0.005	28.699	-0.372	-0.372	0.000	0.000	0.000	0.000
390	A	459	TYR	0	0.052	0.037	23.795	-0.344	-0.344	0.000	0.000	0.000	0.000
391	A	460	LEU	0	-0.035	-0.017	24.853	-0.555	-0.555	0.000	0.000	0.000	0.000
392	A	461	ILE	0	-0.022	-0.008	23.865	-0.620	-0.620	0.000	0.000	0.000	0.000
393	A	462	ALA	0	0.068	0.039	23.927	-0.481	-0.481	0.000	0.000	0.000	0.000
394	A	463	GLY	0	0.019	0.015	21.894	-0.491	-0.491	0.000	0.000	0.000	0.000
395	A	464	ILE	0	-0.040	-0.037	19.474	-0.931	-0.931	0.000	0.000	0.000	0.000
396	A	465	GLN	0	-0.030	-0.015	19.071	-0.649	-0.649	0.000	0.000	0.000	0.000
397	A	466	HIS	0	0.006	-0.015	19.431	-0.237	-0.237	0.000	0.000	0.000	0.000
398	A	467	SER	0	-0.022	-0.002	15.300	-1.249	-1.249	0.000	0.000	0.000	0.000
399	A	468	CYS	0	-0.075	-0.049	14.576	-1.197	-1.197	0.000	0.000	0.000	0.000
400	A	469	GLN	0	0.017	0.000	15.651	-0.456	-0.456	0.000	0.000	0.000	0.000
401	A	470	ASP	-1	-0.888	-0.930	12.966	-19.918	-19.918	0.000	0.000	0.000	0.000
402	A	471	ILE	0	-0.089	-0.052	10.208	-1.723	-1.723	0.000	0.000	0.000	0.000
403	A	472	GLY	0	0.032	0.029	11.725	-0.846	-0.846	0.000	0.000	0.000	0.000
404	A	473	ALA	0	-0.071	-0.037	14.170	0.637	0.637	0.000	0.000	0.000	0.000
405	A	474	LYS	1	0.867	0.922	16.189	14.839	14.839	0.000	0.000	0.000	0.000
406	A	475	SER	0	0.037	0.007	19.077	0.740	0.740	0.000	0.000	0.000	0.000
407	A	476	LEU	0	0.043	0.014	18.454	-0.865	-0.865	0.000	0.000	0.000	0.000
408	A	477	THR	0	-0.042	-0.027	18.343	-0.654	-0.654	0.000	0.000	0.000	0.000
409	A	478	GLN	0	0.049	0.042	16.034	0.442	0.442	0.000	0.000	0.000	0.000
410	A	479	VAL	0	0.059	0.035	13.084	-0.945	-0.945	0.000	0.000	0.000	0.000
411	A	480	ARG	1	0.866	0.937	13.733	13.658	13.658	0.000	0.000	0.000	0.000
412	A	481	ALA	0	0.015	0.009	15.444	-0.495	-0.495	0.000	0.000	0.000	0.000
413	A	482	MET	0	0.015	0.036	11.296	0.091	0.091	0.000	0.000	0.000	0.000
414	A	483	MET	0	-0.081	-0.016	10.550	-2.349	-2.349	0.000	0.000	0.000	0.000
415	A	484	TYR	0	-0.047	-0.055	11.605	-0.641	-0.641	0.000	0.000	0.000	0.000
416	A	485	SER	0	-0.023	-0.012	13.621	0.190	0.190	0.000	0.000	0.000	0.000
417	A	486	GLY	0	-0.030	-0.009	9.621	-0.309	-0.309	0.000	0.000	0.000	0.000
418	A	487	GLU	-1	-0.870	-0.934	8.279	-26.744	-26.744	0.000	0.000	0.000	0.000
419	A	488	LEU	0	-0.012	-0.009	7.611	-3.325	-3.325	0.000	0.000	0.000	0.000
424	A	493	ARG	1	0.840	0.928	7.372	22.499	22.499	0.000	0.000	0.000	0.000
425	A	494	THR	0	0.071	0.030	10.147	1.979	1.979	0.000	0.000	0.000	0.000
426	A	495	SER	0	0.066	0.011	12.771	-0.385	-0.385	0.000	0.000	0.000	0.000
427	A	496	SER	0	0.025	0.014	15.032	0.584	0.584	0.000	0.000	0.000	0.000
428	A	497	ALA	0	0.101	0.058	11.113	0.428	0.428	0.000	0.000	0.000	0.000
429	A	498	GLN	0	-0.148	-0.089	13.188	0.823	0.823	0.000	0.000	0.000	0.000
430	A	499	VAL	0	-0.010	-0.003	15.102	0.666	0.666	0.000	0.000	0.000	0.000
431	A	500	GLU	-1	-0.956	-0.969	13.022	-22.248	-22.248	0.000	0.000	0.000	0.000
432	A	501	GLY	0	-0.004	-0.005	14.705	0.153	0.153	0.000	0.000	0.000	0.000
433	A	502	GLY	0	-0.048	-0.016	15.516	0.361	0.361	0.000	0.000	0.000	0.000
434	A	503	VAL	0	-0.050	-0.030	19.122	0.030	0.030	0.000	0.000	0.000	0.000
435	A	504	HIS	0	0.011	0.023	18.434	1.096	1.096	0.000	0.000	0.000	0.000
436	A	505	SER	0	-0.016	-0.035	22.760	0.216	0.216	0.000	0.000	0.000	0.000
437	A	506	LEU	0	-0.017	0.008	25.411	0.347	0.347	0.000	0.000	0.000	0.000
438	A	507	HIS	0	0.006	0.009	28.199	-0.080	-0.080	0.000	0.000	0.000	0.000
439	A	508	SER	0	-0.005	-0.008	31.707	0.159	0.159	0.000	0.000	0.000	0.000
440	A	509	TYR	0	0.006	-0.009	26.373	-0.374	-0.374	0.000	0.000	0.000	0.000
441	A	510	GLU	-1	-0.805	-0.875	30.907	-9.256	-9.256	0.000	0.000	0.000	0.000
442	A	511	LYS	1	0.907	0.943	24.213	12.314	12.314	0.000	0.000	0.000	0.000
443	A	512	ARG	1	0.857	0.912	28.807	9.866	9.866	0.000	0.000	0.000	0.000
444	A	513	LEU	0	-0.036	-0.031	23.579	-0.429	-0.429	0.000	0.000	0.000	0.000
445	A	514	PHE	-1	-0.922	-0.932	27.498	-10.002	-10.002	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:17:GLY)