FMO DATABASE

FMODB ID: R4JV8

Calculation Name: 2A5Y-B-Xray549

Preferred Name:

Target Type:

Ligand Name: adenosine-5'-triphosphate | magnesium ion

Ligand 3-letter code: ATP | MG

Ligand of Interest (LOI):

PDB ID: 2A5Y

Chain ID: B

ChEMBL ID:

UniProt ID: P30429

Base Structure: X-ray

Registration Date: 2025-10-11

Reference: Sci Data 11, 1164 (2024).

DOI: https://doi.org/10.1038/s41597-024-03999-2

Apendix: None

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptH
Protonation	MOE:Protonate 3D
Complement	ac.sh, 23 2024 Oct
Water	No
Procedure	Manual calculation

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	510
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-9957701.539759
FMO2-HF: Nuclear repulsion	9749392.893329
FMO2-HF: Total energy	-208308.64643
FMO2-MP2: Total energy	-208903.697149

3D Structure

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(B:1:MET)

Summations of interaction energy for fragment #1(B:1: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.
-393.918	-385.316	27.701	-17.971	-18.333	-0.196

Interaction energy analysis for fragmet #1(B:1:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.678 / q_NPA : 0.829

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	B	3	CYS	0	-0.054	-0.030	2.606	-0.152	2.656	0.774	-1.631	-1.951	-0.016
4	B	4	GLU	-1	-0.743	-0.856	5.217	-21.016	-20.953	-0.001	-0.002	-0.061	0.000
62	B	62	ARG	1	0.908	0.953	4.295	20.300	20.658	-0.001	-0.127	-0.230	0.000
63	B	63	ARG	1	0.738	0.845	2.177	14.659	17.138	5.462	-3.987	-3.954	-0.039
64	B	64	GLN	0	-0.034	-0.020	1.999	-35.739	-34.937	7.269	-3.738	-4.332	-0.046
65	B	65	ALA	0	0.025	0.028	2.783	-15.712	-12.530	0.575	-2.107	-1.650	-0.021
66	B	66	SER	0	-0.061	-0.036	1.798	-42.537	-44.296	11.375	-5.870	-3.747	-0.070
67	B	67	GLU	-1	-0.850	-0.901	3.415	-30.324	-30.195	0.011	0.045	-0.185	0.000
237	B	237	ASN	0	-0.081	-0.049	4.266	-0.433	-0.326	-0.001	-0.004	-0.102	0.000
240	B	240	ILE	0	-0.012	0.009	2.413	-1.090	-0.657	2.238	-0.550	-2.121	-0.004
5	B	5	ILE	0	0.080	0.032	8.045	0.600	0.600	0.000	0.000	0.000	0.000
6	B	6	GLU	-1	-0.758	-0.882	6.823	-42.579	-42.579	0.000	0.000	0.000	0.000
7	B	7	CYS	0	-0.026	-0.020	6.258	-0.203	-0.203	0.000	0.000	0.000	0.000
8	B	8	ARG	1	0.820	0.904	9.168	19.072	19.072	0.000	0.000	0.000	0.000
9	B	9	ALA	0	-0.003	0.029	12.240	1.707	1.707	0.000	0.000	0.000	0.000
10	B	10	LEU	0	-0.004	-0.011	8.778	1.360	1.360	0.000	0.000	0.000	0.000
11	B	11	SER	0	-0.089	-0.054	12.897	1.497	1.497	0.000	0.000	0.000	0.000
12	B	12	THR	0	-0.024	-0.028	14.785	1.566	1.566	0.000	0.000	0.000	0.000
13	B	13	ALA	0	0.016	0.013	15.715	1.130	1.130	0.000	0.000	0.000	0.000
14	B	14	HIS	0	0.017	0.019	16.726	0.188	0.188	0.000	0.000	0.000	0.000
15	B	15	THR	0	-0.017	-0.023	18.018	0.454	0.454	0.000	0.000	0.000	0.000
16	B	16	ARG	1	0.856	0.932	20.359	14.954	14.954	0.000	0.000	0.000	0.000
17	B	17	LEU	0	0.037	0.023	14.840	0.350	0.350	0.000	0.000	0.000	0.000
18	B	18	ILE	0	-0.002	-0.016	19.282	0.402	0.402	0.000	0.000	0.000	0.000
19	B	19	HIS	0	-0.116	-0.051	21.639	0.937	0.937	0.000	0.000	0.000	0.000
20	B	20	ASP	-1	-0.823	-0.897	23.063	-13.121	-13.121	0.000	0.000	0.000	0.000
21	B	21	PHE	0	0.072	0.056	14.601	-0.053	-0.053	0.000	0.000	0.000	0.000
22	B	22	GLU	-1	-0.787	-0.893	20.420	-14.288	-14.288	0.000	0.000	0.000	0.000
23	B	23	PRO	0	-0.011	-0.016	15.784	-0.225	-0.225	0.000	0.000	0.000	0.000
24	B	24	ARG	1	0.855	0.910	17.180	13.085	13.085	0.000	0.000	0.000	0.000
25	B	25	ASP	-1	-0.848	-0.905	19.458	-14.676	-14.676	0.000	0.000	0.000	0.000
26	B	26	ALA	0	-0.010	-0.005	14.454	-0.041	-0.041	0.000	0.000	0.000	0.000
27	B	27	LEU	0	-0.069	-0.018	14.896	-1.243	-1.243	0.000	0.000	0.000	0.000
28	B	28	THR	0	0.065	0.020	15.364	-0.650	-0.650	0.000	0.000	0.000	0.000
29	B	29	TYR	0	-0.014	0.005	13.786	-0.372	-0.372	0.000	0.000	0.000	0.000
30	B	30	LEU	0	0.018	-0.003	9.874	-0.715	-0.715	0.000	0.000	0.000	0.000
31	B	31	GLU	-1	-0.877	-0.891	11.705	-20.432	-20.432	0.000	0.000	0.000	0.000
32	B	32	GLY	0	-0.006	0.003	14.195	-0.228	-0.228	0.000	0.000	0.000	0.000
33	B	33	LYS	1	0.841	0.932	11.688	23.684	23.684	0.000	0.000	0.000	0.000
34	B	34	ASN	0	-0.061	-0.028	10.975	-1.229	-1.229	0.000	0.000	0.000	0.000
35	B	35	ILE	0	-0.003	0.011	6.072	-2.852	-2.852	0.000	0.000	0.000	0.000
36	B	36	PHE	0	-0.048	-0.042	8.078	-3.149	-3.149	0.000	0.000	0.000	0.000
37	B	37	THR	0	0.051	0.003	10.755	1.834	1.834	0.000	0.000	0.000	0.000
38	B	38	GLU	-1	-0.863	-0.944	13.275	-15.875	-15.875	0.000	0.000	0.000	0.000
39	B	39	ASP	-1	-0.895	-0.941	14.736	-18.035	-18.035	0.000	0.000	0.000	0.000
40	B	40	HIS	0	-0.052	-0.018	9.100	0.543	0.543	0.000	0.000	0.000	0.000
41	B	41	SER	0	0.012	-0.039	13.527	-0.242	-0.242	0.000	0.000	0.000	0.000
42	B	42	GLU	-1	-0.953	-0.968	16.231	-13.951	-13.951	0.000	0.000	0.000	0.000
43	B	43	LEU	0	-0.055	-0.044	13.983	0.757	0.757	0.000	0.000	0.000	0.000
44	B	44	ILE	0	-0.009	0.022	12.243	0.347	0.347	0.000	0.000	0.000	0.000
45	B	45	SER	0	0.027	0.002	16.598	1.159	1.159	0.000	0.000	0.000	0.000
46	B	46	LYS	1	0.929	0.978	19.074	16.595	16.595	0.000	0.000	0.000	0.000
47	B	47	MET	0	-0.045	-0.001	18.610	0.705	0.705	0.000	0.000	0.000	0.000
48	B	48	SER	0	-0.005	-0.020	21.739	0.205	0.205	0.000	0.000	0.000	0.000
49	B	49	THR	0	-0.060	-0.026	22.898	0.398	0.398	0.000	0.000	0.000	0.000
50	B	50	ARG	1	0.844	0.902	21.671	13.302	13.302	0.000	0.000	0.000	0.000
51	B	51	LEU	0	0.018	0.010	19.978	-0.786	-0.786	0.000	0.000	0.000	0.000
52	B	52	GLU	-1	-0.789	-0.877	18.643	-14.080	-14.080	0.000	0.000	0.000	0.000
53	B	53	ARG	1	0.791	0.892	17.377	13.281	13.281	0.000	0.000	0.000	0.000
54	B	54	ILE	0	0.002	0.004	15.712	-1.359	-1.359	0.000	0.000	0.000	0.000
55	B	55	ALA	0	0.007	0.013	14.072	-1.661	-1.661	0.000	0.000	0.000	0.000
56	B	56	ASN	0	-0.022	-0.033	12.840	-2.034	-2.034	0.000	0.000	0.000	0.000
57	B	57	PHE	0	0.044	0.013	11.607	-2.323	-2.323	0.000	0.000	0.000	0.000
58	B	58	LEU	0	0.009	0.005	9.901	-3.293	-3.293	0.000	0.000	0.000	0.000
59	B	59	ARG	1	0.838	0.908	8.219	19.649	19.649	0.000	0.000	0.000	0.000
60	B	60	ILE	0	-0.011	0.008	7.398	-3.779	-3.779	0.000	0.000	0.000	0.000
61	B	61	TYR	0	0.007	-0.014	5.961	-6.474	-6.474	0.000	0.000	0.000	0.000
68	B	68	LEU	0	0.032	0.002	6.396	-0.870	-0.870	0.000	0.000	0.000	0.000
69	B	69	GLY	0	0.059	0.051	9.149	2.144	2.144	0.000	0.000	0.000	0.000
70	B	70	PRO	0	-0.019	-0.026	8.155	2.444	2.444	0.000	0.000	0.000	0.000
71	B	71	LEU	0	0.011	0.007	10.420	1.793	1.793	0.000	0.000	0.000	0.000
72	B	72	ILE	0	0.006	0.019	12.081	1.766	1.766	0.000	0.000	0.000	0.000
73	B	73	ASP	-1	-0.872	-0.945	14.165	-19.748	-19.748	0.000	0.000	0.000	0.000
74	B	74	PHE	0	-0.035	-0.011	14.398	1.258	1.258	0.000	0.000	0.000	0.000
75	B	75	PHE	0	0.020	-0.007	14.955	1.095	1.095	0.000	0.000	0.000	0.000
76	B	76	ASN	0	0.022	0.026	18.149	1.836	1.836	0.000	0.000	0.000	0.000
77	B	77	TYR	0	-0.068	-0.028	18.608	0.958	0.958	0.000	0.000	0.000	0.000
78	B	78	ASN	0	-0.085	-0.066	19.977	0.932	0.932	0.000	0.000	0.000	0.000
79	B	79	ASN	0	-0.072	-0.029	21.823	0.604	0.604	0.000	0.000	0.000	0.000
80	B	80	GLN	0	-0.048	-0.024	20.882	-0.003	-0.003	0.000	0.000	0.000	0.000
81	B	81	SER	0	0.065	0.014	21.209	-0.446	-0.446	0.000	0.000	0.000	0.000
82	B	82	HIS	0	-0.027	-0.014	21.604	-0.311	-0.311	0.000	0.000	0.000	0.000
83	B	83	LEU	0	-0.087	-0.044	18.426	-0.236	-0.236	0.000	0.000	0.000	0.000
84	B	84	ALA	0	-0.033	-0.012	17.090	-1.069	-1.069	0.000	0.000	0.000	0.000
85	B	85	ASP	-1	-0.830	-0.927	17.678	-15.020	-15.020	0.000	0.000	0.000	0.000
86	B	86	PHE	0	-0.010	-0.004	18.117	-0.287	-0.287	0.000	0.000	0.000	0.000
87	B	87	LEU	0	-0.037	-0.032	13.360	-0.575	-0.575	0.000	0.000	0.000	0.000
88	B	88	GLU	-1	-0.947	-0.967	15.255	-18.867	-18.867	0.000	0.000	0.000	0.000
89	B	89	ASP	-1	-0.871	-0.939	16.922	-14.651	-14.651	0.000	0.000	0.000	0.000
90	B	90	TYR	0	-0.036	-0.022	14.502	-0.156	-0.156	0.000	0.000	0.000	0.000
91	B	91	ILE	0	-0.026	-0.021	11.388	-0.581	-0.581	0.000	0.000	0.000	0.000
92	B	92	ASP	-1	-0.857	-0.910	15.719	-15.035	-15.035	0.000	0.000	0.000	0.000
93	B	93	PHE	0	0.012	-0.017	19.113	0.579	0.579	0.000	0.000	0.000	0.000
94	B	94	ALA	0	-0.064	-0.036	15.059	0.223	0.223	0.000	0.000	0.000	0.000
95	B	95	ILE	0	-0.082	-0.028	14.192	-0.279	-0.279	0.000	0.000	0.000	0.000
96	B	96	ASN	0	-0.092	-0.069	17.673	0.605	0.605	0.000	0.000	0.000	0.000
97	B	97	GLU	-1	-0.954	-0.956	21.328	-11.251	-11.251	0.000	0.000	0.000	0.000
98	B	98	PRO	0	0.048	0.007	19.366	-0.042	-0.042	0.000	0.000	0.000	0.000
99	B	99	ASP	-1	-0.953	-0.958	21.311	-11.509	-11.509	0.000	0.000	0.000	0.000
100	B	100	LEU	0	0.008	-0.012	23.631	0.460	0.460	0.000	0.000	0.000	0.000
101	B	101	LEU	0	0.001	0.004	16.928	0.169	0.169	0.000	0.000	0.000	0.000
102	B	102	ARG	1	0.832	0.878	19.647	13.874	13.874	0.000	0.000	0.000	0.000
103	B	103	PRO	0	-0.016	-0.014	22.898	0.096	0.096	0.000	0.000	0.000	0.000
104	B	104	VAL	0	-0.015	0.004	24.779	0.340	0.340	0.000	0.000	0.000	0.000
105	B	105	VAL	0	0.020	0.020	19.789	0.043	0.043	0.000	0.000	0.000	0.000
106	B	106	ILE	0	-0.036	-0.010	18.318	-0.187	-0.187	0.000	0.000	0.000	0.000
107	B	107	ALA	0	-0.009	-0.009	21.905	0.216	0.216	0.000	0.000	0.000	0.000
108	B	108	PRO	0	-0.035	-0.006	25.106	0.355	0.355	0.000	0.000	0.000	0.000
109	B	109	GLN	0	-0.061	-0.020	22.510	0.508	0.508	0.000	0.000	0.000	0.000
110	B	110	PHE	0	0.052	0.019	22.591	-0.542	-0.542	0.000	0.000	0.000	0.000
111	B	111	SER	0	0.011	-0.017	26.194	0.553	0.553	0.000	0.000	0.000	0.000
112	B	112	ARG	1	0.813	0.869	28.362	9.359	9.359	0.000	0.000	0.000	0.000
113	B	113	GLN	0	0.016	0.014	29.798	-0.055	-0.055	0.000	0.000	0.000	0.000
114	B	114	MET	0	-0.059	-0.004	24.619	-0.156	-0.156	0.000	0.000	0.000	0.000
115	B	115	LEU	0	0.019	0.038	25.198	-0.403	-0.403	0.000	0.000	0.000	0.000
116	B	116	ASP	-1	-0.810	-0.911	26.642	-9.789	-9.789	0.000	0.000	0.000	0.000
117	B	117	ARG	1	0.919	0.959	22.419	12.705	12.705	0.000	0.000	0.000	0.000
118	B	118	LYS	1	0.874	0.926	18.429	15.247	15.247	0.000	0.000	0.000	0.000
119	B	119	LEU	0	-0.001	0.009	23.365	-0.213	-0.213	0.000	0.000	0.000	0.000
120	B	120	LEU	0	-0.046	-0.017	25.938	0.046	0.046	0.000	0.000	0.000	0.000
121	B	121	LEU	0	-0.025	-0.025	21.481	0.066	0.066	0.000	0.000	0.000	0.000
122	B	122	GLY	0	0.047	0.038	21.653	-0.438	-0.438	0.000	0.000	0.000	0.000
123	B	123	ASN	0	-0.065	-0.038	22.660	-0.063	-0.063	0.000	0.000	0.000	0.000
124	B	124	VAL	0	-0.009	0.007	25.426	0.331	0.331	0.000	0.000	0.000	0.000
125	B	125	PRO	0	-0.016	0.000	27.715	0.269	0.269	0.000	0.000	0.000	0.000
126	B	126	LYS	1	0.959	0.984	31.421	7.858	7.858	0.000	0.000	0.000	0.000
127	B	127	GLN	0	0.058	0.037	33.961	0.055	0.055	0.000	0.000	0.000	0.000
128	B	128	MET	0	-0.042	-0.026	35.490	0.166	0.166	0.000	0.000	0.000	0.000
129	B	129	THR	0	0.010	-0.009	38.990	-0.048	-0.048	0.000	0.000	0.000	0.000
130	B	130	CYS	0	-0.079	-0.004	40.877	0.075	0.075	0.000	0.000	0.000	0.000
131	B	131	TYR	0	0.112	0.051	43.633	0.065	0.065	0.000	0.000	0.000	0.000
132	B	132	ILE	0	-0.005	-0.001	38.648	-0.185	-0.185	0.000	0.000	0.000	0.000
133	B	133	ARG	1	0.760	0.859	40.099	7.149	7.149	0.000	0.000	0.000	0.000
134	B	134	GLU	-1	-0.800	-0.916	39.316	-7.881	-7.881	0.000	0.000	0.000	0.000
135	B	135	TYR	0	0.011	0.021	38.469	-0.243	-0.243	0.000	0.000	0.000	0.000
136	B	136	HIS	0	0.015	-0.010	37.287	-0.164	-0.164	0.000	0.000	0.000	0.000
137	B	137	VAL	0	-0.021	-0.004	34.741	-0.282	-0.282	0.000	0.000	0.000	0.000
138	B	138	ASP	-1	-0.793	-0.892	33.683	-8.624	-8.624	0.000	0.000	0.000	0.000
139	B	139	ARG	1	0.894	0.960	33.723	8.215	8.215	0.000	0.000	0.000	0.000
140	B	140	VAL	0	0.006	0.000	29.715	-0.252	-0.252	0.000	0.000	0.000	0.000
141	B	141	ILE	0	-0.020	-0.007	29.385	-0.364	-0.364	0.000	0.000	0.000	0.000
142	B	142	LYS	1	0.936	0.977	28.838	8.439	8.439	0.000	0.000	0.000	0.000
143	B	143	LYS	1	0.840	0.906	28.644	9.109	9.109	0.000	0.000	0.000	0.000
144	B	144	LEU	0	-0.030	-0.015	24.253	-0.356	-0.356	0.000	0.000	0.000	0.000
145	B	145	ASP	-1	-0.882	-0.916	24.145	-11.713	-11.713	0.000	0.000	0.000	0.000
146	B	146	GLU	-1	-0.915	-0.980	24.440	-10.093	-10.093	0.000	0.000	0.000	0.000
147	B	147	MET	0	-0.025	-0.010	22.769	-0.148	-0.148	0.000	0.000	0.000	0.000
148	B	148	CYS	0	-0.069	-0.012	20.163	-0.355	-0.355	0.000	0.000	0.000	0.000
149	B	149	ASP	-1	-0.806	-0.860	17.624	-15.498	-15.498	0.000	0.000	0.000	0.000
150	B	150	LEU	0	-0.027	0.000	17.636	-0.267	-0.267	0.000	0.000	0.000	0.000
151	B	151	ASP	-1	-0.917	-0.955	13.628	-18.572	-18.572	0.000	0.000	0.000	0.000
152	B	152	SER	0	-0.088	-0.068	15.161	-0.351	-0.351	0.000	0.000	0.000	0.000
153	B	153	PHE	0	0.026	-0.003	17.503	0.429	0.429	0.000	0.000	0.000	0.000
154	B	154	PHE	0	-0.030	-0.021	21.190	-0.190	-0.190	0.000	0.000	0.000	0.000
155	B	155	LEU	0	0.023	0.025	24.136	0.341	0.341	0.000	0.000	0.000	0.000
156	B	156	PHE	0	-0.001	-0.012	26.926	-0.022	-0.022	0.000	0.000	0.000	0.000
157	B	157	LEU	0	0.018	0.012	29.730	0.238	0.238	0.000	0.000	0.000	0.000
158	B	158	HIS	0	0.038	0.008	32.392	-0.159	-0.159	0.000	0.000	0.000	0.000
159	B	159	GLY	0	0.064	0.025	34.954	0.137	0.137	0.000	0.000	0.000	0.000
160	B	160	ARG	1	0.841	0.927	38.188	6.382	6.382	0.000	0.000	0.000	0.000
161	B	161	ALA	0	0.074	0.042	39.798	-0.157	-0.157	0.000	0.000	0.000	0.000
162	B	162	GLY	0	0.002	-0.009	40.094	0.158	0.158	0.000	0.000	0.000	0.000
163	B	163	SER	0	-0.025	-0.033	39.144	-0.018	-0.018	0.000	0.000	0.000	0.000
164	B	164	GLY	0	0.050	0.024	38.920	0.029	0.029	0.000	0.000	0.000	0.000
165	B	165	LYS	1	0.818	0.922	33.754	7.907	7.907	0.000	0.000	0.000	0.000
166	B	166	SER	0	0.026	-0.020	32.496	-0.056	-0.056	0.000	0.000	0.000	0.000
167	B	167	VAL	0	-0.020	-0.007	33.166	-0.176	-0.176	0.000	0.000	0.000	0.000
168	B	168	ILE	0	0.041	0.023	34.231	-0.093	-0.093	0.000	0.000	0.000	0.000
169	B	169	ALA	0	0.028	0.014	29.642	-0.144	-0.144	0.000	0.000	0.000	0.000
170	B	170	SER	0	-0.025	-0.022	30.511	-0.188	-0.188	0.000	0.000	0.000	0.000
171	B	171	GLN	0	-0.036	-0.043	31.810	-0.146	-0.146	0.000	0.000	0.000	0.000
172	B	172	ALA	0	0.006	0.005	30.953	-0.045	-0.045	0.000	0.000	0.000	0.000
173	B	173	LEU	0	-0.016	-0.021	25.580	-0.184	-0.184	0.000	0.000	0.000	0.000
174	B	174	SER	0	-0.024	-0.018	28.950	-0.253	-0.253	0.000	0.000	0.000	0.000
175	B	175	LYS	1	0.760	0.866	31.497	8.230	8.230	0.000	0.000	0.000	0.000
176	B	176	SER	0	0.024	0.021	29.107	-0.053	-0.053	0.000	0.000	0.000	0.000
177	B	177	ASP	-1	-0.829	-0.908	29.602	-9.687	-9.687	0.000	0.000	0.000	0.000
178	B	178	GLN	0	-0.050	-0.028	26.605	-0.281	-0.281	0.000	0.000	0.000	0.000
179	B	179	LEU	0	0.039	0.015	24.635	-0.478	-0.478	0.000	0.000	0.000	0.000
180	B	180	ILE	0	-0.012	-0.007	22.335	-0.602	-0.602	0.000	0.000	0.000	0.000
181	B	181	GLY	0	0.054	0.015	21.373	0.390	0.390	0.000	0.000	0.000	0.000
182	B	182	ILE	0	-0.030	-0.002	20.736	-0.722	-0.722	0.000	0.000	0.000	0.000
183	B	183	ASN	0	-0.050	-0.059	21.012	-0.257	-0.257	0.000	0.000	0.000	0.000
184	B	184	TYR	0	-0.018	-0.032	18.406	-0.817	-0.817	0.000	0.000	0.000	0.000
185	B	185	ASP	-1	-0.816	-0.882	15.656	-17.503	-17.503	0.000	0.000	0.000	0.000
186	B	186	SER	0	-0.057	-0.034	16.208	0.639	0.639	0.000	0.000	0.000	0.000
187	B	187	ILE	0	0.037	0.012	18.737	0.064	0.064	0.000	0.000	0.000	0.000
188	B	188	VAL	0	-0.007	0.008	17.314	-0.126	-0.126	0.000	0.000	0.000	0.000
189	B	189	TRP	0	-0.009	0.003	20.382	0.174	0.174	0.000	0.000	0.000	0.000
190	B	190	LEU	0	-0.005	-0.011	21.112	0.073	0.073	0.000	0.000	0.000	0.000
191	B	191	LYS	1	0.870	0.935	24.801	8.758	8.758	0.000	0.000	0.000	0.000
192	B	192	ASP	-1	-0.770	-0.871	26.666	-9.988	-9.988	0.000	0.000	0.000	0.000
193	B	193	SER	0	-0.109	-0.086	28.012	0.158	0.158	0.000	0.000	0.000	0.000
194	B	194	GLY	0	-0.002	0.014	29.400	0.227	0.227	0.000	0.000	0.000	0.000
195	B	195	THR	0	-0.029	-0.039	30.389	0.247	0.247	0.000	0.000	0.000	0.000
196	B	196	ALA	0	0.013	0.020	31.136	0.126	0.126	0.000	0.000	0.000	0.000
197	B	197	PRO	0	0.006	-0.018	29.753	-0.225	-0.225	0.000	0.000	0.000	0.000
198	B	198	LYS	1	0.863	0.954	23.822	10.250	10.250	0.000	0.000	0.000	0.000
199	B	199	SER	0	0.074	0.058	25.834	-0.193	-0.193	0.000	0.000	0.000	0.000
200	B	200	THR	0	0.077	0.041	22.049	-0.073	-0.073	0.000	0.000	0.000	0.000
201	B	201	PHE	0	-0.007	-0.009	20.622	-0.442	-0.442	0.000	0.000	0.000	0.000
202	B	202	ASP	-1	-0.880	-0.944	21.454	-10.520	-10.520	0.000	0.000	0.000	0.000
203	B	203	LEU	0	0.032	0.025	21.869	-0.350	-0.350	0.000	0.000	0.000	0.000
204	B	204	PHE	0	0.018	-0.019	16.825	-0.487	-0.487	0.000	0.000	0.000	0.000
205	B	205	THR	0	-0.045	-0.034	17.783	-0.766	-0.766	0.000	0.000	0.000	0.000
206	B	206	ASP	-1	-0.892	-0.941	18.994	-11.707	-11.707	0.000	0.000	0.000	0.000
207	B	207	ILE	0	-0.034	-0.012	15.592	-0.426	-0.426	0.000	0.000	0.000	0.000
208	B	208	LEU	0	-0.049	-0.018	12.593	-0.796	-0.796	0.000	0.000	0.000	0.000
209	B	209	LEU	0	-0.012	-0.020	15.097	-0.695	-0.695	0.000	0.000	0.000	0.000
210	B	210	MET	0	-0.019	0.000	17.333	-0.272	-0.272	0.000	0.000	0.000	0.000
211	B	211	LEU	0	-0.028	-0.021	12.181	-0.353	-0.353	0.000	0.000	0.000	0.000
212	B	212	LYS	1	0.823	0.901	12.021	17.108	17.108	0.000	0.000	0.000	0.000
213	B	213	SER	0	0.017	0.007	14.238	0.119	0.119	0.000	0.000	0.000	0.000
214	B	214	GLU	-1	-0.996	-0.991	15.790	-14.999	-14.999	0.000	0.000	0.000	0.000
215	B	215	ASP	-1	-0.825	-0.864	12.303	-21.425	-21.425	0.000	0.000	0.000	0.000
216	B	216	ASP	-1	-0.865	-0.942	15.189	-13.609	-13.609	0.000	0.000	0.000	0.000
217	B	217	LEU	0	-0.053	-0.038	16.489	-0.444	-0.444	0.000	0.000	0.000	0.000
218	B	218	LEU	0	-0.028	-0.014	19.165	0.638	0.638	0.000	0.000	0.000	0.000
219	B	219	ASN	0	-0.054	-0.025	19.739	0.876	0.876	0.000	0.000	0.000	0.000
220	B	220	PHE	0	0.021	0.019	16.587	-0.671	-0.671	0.000	0.000	0.000	0.000
221	B	221	PRO	0	-0.017	0.002	16.725	0.583	0.583	0.000	0.000	0.000	0.000
222	B	222	SER	0	0.023	0.005	19.981	0.115	0.115	0.000	0.000	0.000	0.000
223	B	223	VAL	0	0.047	0.004	18.945	-0.142	-0.142	0.000	0.000	0.000	0.000
224	B	224	GLU	-1	-0.897	-0.944	21.479	-9.360	-9.360	0.000	0.000	0.000	0.000
225	B	225	HIS	1	0.802	0.887	23.581	10.137	10.137	0.000	0.000	0.000	0.000
226	B	226	VAL	0	0.028	0.041	17.307	-0.166	-0.166	0.000	0.000	0.000	0.000
227	B	227	THR	0	0.025	0.004	18.487	0.127	0.127	0.000	0.000	0.000	0.000
228	B	228	SER	0	0.064	0.012	17.757	-0.435	-0.435	0.000	0.000	0.000	0.000
229	B	229	VAL	0	0.010	0.015	14.302	-0.425	-0.425	0.000	0.000	0.000	0.000
230	B	230	VAL	0	-0.002	0.003	13.534	-0.919	-0.919	0.000	0.000	0.000	0.000
231	B	231	LEU	0	0.011	0.007	13.114	-0.926	-0.926	0.000	0.000	0.000	0.000
232	B	232	LYS	1	0.888	0.933	13.269	12.570	12.570	0.000	0.000	0.000	0.000
233	B	233	ARG	1	0.926	0.973	7.434	20.360	20.360	0.000	0.000	0.000	0.000
234	B	234	MET	0	-0.006	-0.013	8.572	-1.402	-1.402	0.000	0.000	0.000	0.000
235	B	235	ILE	0	0.033	0.023	9.815	-1.002	-1.002	0.000	0.000	0.000	0.000
236	B	236	CYS	0	-0.032	-0.017	6.825	-0.781	-0.781	0.000	0.000	0.000	0.000
238	B	238	ALA	0	0.037	0.022	6.018	-2.280	-2.280	0.000	0.000	0.000	0.000
239	B	239	LEU	0	0.030	0.010	8.242	-0.168	-0.168	0.000	0.000	0.000	0.000
241	B	241	ASP	-1	-0.788	-0.891	6.208	-30.592	-30.592	0.000	0.000	0.000	0.000
242	B	242	ARG	1	0.834	0.941	9.021	18.791	18.791	0.000	0.000	0.000	0.000
243	B	243	PRO	0	0.055	0.055	9.732	0.926	0.926	0.000	0.000	0.000	0.000
244	B	244	ASN	0	-0.006	-0.035	11.368	0.441	0.441	0.000	0.000	0.000	0.000
245	B	245	THR	0	-0.039	-0.024	13.951	1.293	1.293	0.000	0.000	0.000	0.000
246	B	246	LEU	0	-0.037	0.000	16.237	0.024	0.024	0.000	0.000	0.000	0.000
247	B	247	PHE	0	0.019	-0.010	14.281	0.083	0.083	0.000	0.000	0.000	0.000
248	B	248	VAL	0	-0.026	-0.011	20.273	0.365	0.365	0.000	0.000	0.000	0.000
249	B	249	PHE	0	0.032	0.015	19.486	-0.026	-0.026	0.000	0.000	0.000	0.000
250	B	250	ASP	-1	-0.795	-0.865	25.258	-8.786	-8.786	0.000	0.000	0.000	0.000
251	B	251	ASP	-1	-0.785	-0.854	28.910	-8.255	-8.255	0.000	0.000	0.000	0.000
252	B	252	VAL	0	0.031	0.021	26.454	0.024	0.024	0.000	0.000	0.000	0.000
253	B	253	VAL	0	-0.021	0.008	29.459	0.217	0.217	0.000	0.000	0.000	0.000
254	B	254	GLN	0	0.023	0.008	28.339	-0.024	-0.024	0.000	0.000	0.000	0.000
255	B	255	GLU	-1	-0.816	-0.898	27.366	-9.327	-9.327	0.000	0.000	0.000	0.000
256	B	256	GLU	-1	-0.869	-0.932	23.879	-11.124	-11.124	0.000	0.000	0.000	0.000
257	B	257	THR	0	-0.040	-0.043	22.856	-0.558	-0.558	0.000	0.000	0.000	0.000
258	B	258	ILE	0	0.006	0.013	22.004	-0.462	-0.462	0.000	0.000	0.000	0.000
259	B	259	ARG	1	0.863	0.917	21.533	9.531	9.531	0.000	0.000	0.000	0.000
260	B	260	TRP	0	0.008	-0.019	17.843	-0.800	-0.800	0.000	0.000	0.000	0.000
261	B	261	ALA	0	0.039	0.008	17.117	-0.751	-0.751	0.000	0.000	0.000	0.000
262	B	262	GLN	0	0.035	0.046	17.359	-0.485	-0.485	0.000	0.000	0.000	0.000
263	B	263	GLU	-1	-0.909	-0.941	15.571	-13.860	-13.860	0.000	0.000	0.000	0.000
264	B	264	LEU	0	-0.089	-0.047	12.156	-0.919	-0.919	0.000	0.000	0.000	0.000
265	B	265	ARG	1	0.915	0.972	11.774	17.373	17.373	0.000	0.000	0.000	0.000
266	B	266	LEU	0	0.028	0.020	14.095	-0.489	-0.489	0.000	0.000	0.000	0.000
267	B	267	ARG	1	0.851	0.920	12.707	18.839	18.839	0.000	0.000	0.000	0.000
268	B	268	CYS	0	-0.051	-0.019	18.777	-0.007	-0.007	0.000	0.000	0.000	0.000
269	B	269	LEU	0	0.019	0.008	21.908	0.352	0.352	0.000	0.000	0.000	0.000
270	B	270	VAL	0	0.000	0.004	25.010	-0.009	-0.009	0.000	0.000	0.000	0.000
271	B	271	THR	0	-0.024	-0.027	27.213	0.341	0.341	0.000	0.000	0.000	0.000
272	B	272	THR	0	0.021	-0.016	30.671	0.077	0.077	0.000	0.000	0.000	0.000
273	B	273	ARG	1	0.723	0.803	32.799	7.727	7.727	0.000	0.000	0.000	0.000
274	B	274	ASP	-1	-0.794	-0.867	34.261	-7.809	-7.809	0.000	0.000	0.000	0.000
275	B	275	VAL	0	0.005	-0.004	33.351	-0.257	-0.257	0.000	0.000	0.000	0.000
276	B	276	GLU	-1	-0.882	-0.941	33.027	-7.808	-7.808	0.000	0.000	0.000	0.000
277	B	277	ILE	0	0.013	0.010	29.233	-0.172	-0.172	0.000	0.000	0.000	0.000
278	B	278	SER	0	-0.052	-0.037	28.411	-0.314	-0.314	0.000	0.000	0.000	0.000
279	B	279	ASN	0	-0.016	-0.009	28.464	-0.279	-0.279	0.000	0.000	0.000	0.000
280	B	280	ALA	0	-0.056	-0.015	26.251	-0.031	-0.031	0.000	0.000	0.000	0.000
281	B	281	ALA	0	-0.054	-0.036	24.304	-0.419	-0.419	0.000	0.000	0.000	0.000
282	B	282	SER	0	-0.009	-0.013	21.848	0.306	0.306	0.000	0.000	0.000	0.000
283	B	283	GLN	0	-0.012	0.021	18.508	-0.654	-0.654	0.000	0.000	0.000	0.000
284	B	284	THR	0	0.046	0.023	21.977	0.484	0.484	0.000	0.000	0.000	0.000
285	B	285	CYS	0	-0.045	-0.008	23.911	-0.186	-0.186	0.000	0.000	0.000	0.000
286	B	286	GLU	-1	-0.827	-0.904	26.682	-9.448	-9.448	0.000	0.000	0.000	0.000
287	B	287	PHE	0	-0.010	-0.009	28.900	0.001	0.001	0.000	0.000	0.000	0.000
288	B	288	ILE	0	-0.030	-0.015	31.840	0.119	0.119	0.000	0.000	0.000	0.000
289	B	289	GLU	-1	-0.930	-0.952	34.376	-7.401	-7.401	0.000	0.000	0.000	0.000
290	B	290	VAL	0	-0.055	-0.032	36.324	0.062	0.062	0.000	0.000	0.000	0.000
291	B	291	THR	0	0.038	0.018	39.078	0.023	0.023	0.000	0.000	0.000	0.000
292	B	292	SER	0	-0.039	-0.014	42.698	-0.112	-0.112	0.000	0.000	0.000	0.000
293	B	293	LEU	0	-0.073	-0.034	44.394	-0.063	-0.063	0.000	0.000	0.000	0.000
294	B	294	GLU	-1	-0.837	-0.923	46.853	-6.113	-6.113	0.000	0.000	0.000	0.000
295	B	295	ILE	0	-0.018	-0.018	49.648	0.022	0.022	0.000	0.000	0.000	0.000
296	B	296	ASP	-1	-0.847	-0.925	51.161	-5.932	-5.932	0.000	0.000	0.000	0.000
297	B	297	GLU	-1	-0.703	-0.815	44.881	-6.825	-6.825	0.000	0.000	0.000	0.000
298	B	298	CYS	0	-0.113	-0.057	48.930	-0.073	-0.073	0.000	0.000	0.000	0.000
299	B	299	TYR	0	0.017	0.005	50.798	0.044	0.044	0.000	0.000	0.000	0.000
300	B	300	ASP	-1	-0.830	-0.915	48.875	-6.160	-6.160	0.000	0.000	0.000	0.000
301	B	301	PHE	0	-0.096	-0.053	44.674	-0.072	-0.072	0.000	0.000	0.000	0.000
302	B	302	LEU	0	-0.056	-0.057	48.875	0.016	0.016	0.000	0.000	0.000	0.000
303	B	303	GLU	-1	-0.853	-0.935	52.040	-5.796	-5.796	0.000	0.000	0.000	0.000
304	B	304	ALA	0	-0.011	0.007	48.171	0.029	0.029	0.000	0.000	0.000	0.000
305	B	305	TYR	0	-0.046	-0.043	44.104	-0.113	-0.113	0.000	0.000	0.000	0.000
306	B	306	GLY	0	-0.034	-0.013	50.422	0.048	0.048	0.000	0.000	0.000	0.000
307	B	307	MET	0	-0.062	-0.018	54.146	0.160	0.160	0.000	0.000	0.000	0.000
308	B	308	PRO	0	-0.048	-0.025	56.460	-0.006	-0.006	0.000	0.000	0.000	0.000
309	B	309	MET	0	-0.019	0.000	56.033	-0.023	-0.023	0.000	0.000	0.000	0.000
310	B	310	PRO	0	-0.077	-0.021	60.321	0.025	0.025	0.000	0.000	0.000	0.000
311	B	311	VAL	0	-0.004	-0.014	62.663	-0.063	-0.063	0.000	0.000	0.000	0.000
312	B	312	GLY	0	-0.019	0.008	65.268	0.060	0.060	0.000	0.000	0.000	0.000
313	B	313	GLU	-1	-0.796	-0.888	68.512	-4.231	-4.231	0.000	0.000	0.000	0.000
314	B	314	LYS	1	0.817	0.884	67.830	4.236	4.236	0.000	0.000	0.000	0.000
315	B	315	GLU	-1	-0.865	-0.939	65.045	-4.677	-4.677	0.000	0.000	0.000	0.000
316	B	316	GLU	-1	-0.898	-0.949	63.294	-4.868	-4.868	0.000	0.000	0.000	0.000
317	B	317	ASP	-1	-0.890	-0.951	62.599	-4.745	-4.745	0.000	0.000	0.000	0.000
318	B	318	VAL	0	-0.086	-0.041	62.004	-0.058	-0.058	0.000	0.000	0.000	0.000
319	B	319	LEU	0	0.032	0.011	57.590	-0.072	-0.072	0.000	0.000	0.000	0.000
320	B	320	ASN	0	0.017	0.007	58.270	-0.176	-0.176	0.000	0.000	0.000	0.000
321	B	321	LYS	1	0.837	0.920	58.601	4.873	4.873	0.000	0.000	0.000	0.000
322	B	322	THR	0	-0.014	-0.017	54.947	-0.035	-0.035	0.000	0.000	0.000	0.000
323	B	323	ILE	0	-0.007	0.010	53.340	-0.108	-0.108	0.000	0.000	0.000	0.000
324	B	324	GLU	-1	-0.879	-0.938	53.935	-5.225	-5.225	0.000	0.000	0.000	0.000
325	B	325	LEU	0	-0.066	-0.034	54.840	-0.084	-0.084	0.000	0.000	0.000	0.000
326	B	326	SER	0	-0.032	-0.035	50.929	-0.112	-0.112	0.000	0.000	0.000	0.000
327	B	327	SER	0	-0.018	-0.015	50.186	-0.117	-0.117	0.000	0.000	0.000	0.000
328	B	328	GLY	0	0.090	0.052	48.925	-0.100	-0.100	0.000	0.000	0.000	0.000
329	B	329	ASN	0	-0.032	-0.008	44.105	-0.144	-0.144	0.000	0.000	0.000	0.000
330	B	330	PRO	0	0.054	0.022	42.673	0.096	0.096	0.000	0.000	0.000	0.000
331	B	331	ALA	0	-0.032	0.004	42.903	0.064	0.064	0.000	0.000	0.000	0.000
332	B	332	THR	0	0.005	-0.025	44.836	0.107	0.107	0.000	0.000	0.000	0.000
333	B	333	LEU	0	0.050	0.024	48.216	0.126	0.126	0.000	0.000	0.000	0.000
334	B	334	MET	0	-0.046	-0.013	45.154	0.045	0.045	0.000	0.000	0.000	0.000
335	B	335	MET	0	-0.077	-0.034	46.049	0.063	0.063	0.000	0.000	0.000	0.000
336	B	336	PHE	0	0.062	0.024	49.702	0.107	0.107	0.000	0.000	0.000	0.000
337	B	337	PHE	0	-0.001	0.010	50.359	0.078	0.078	0.000	0.000	0.000	0.000
338	B	338	LYS	1	0.881	0.946	48.739	6.182	6.182	0.000	0.000	0.000	0.000
339	B	339	SER	0	0.023	0.003	51.771	0.038	0.038	0.000	0.000	0.000	0.000
340	B	340	CYS	0	-0.066	-0.028	54.835	0.157	0.157	0.000	0.000	0.000	0.000
341	B	341	GLU	-1	-0.816	-0.893	57.104	-5.115	-5.115	0.000	0.000	0.000	0.000
342	B	342	PRO	0	-0.106	-0.057	58.859	0.010	0.010	0.000	0.000	0.000	0.000
343	B	343	LYS	1	1.014	1.014	59.549	4.831	4.831	0.000	0.000	0.000	0.000
344	B	344	THR	0	0.004	-0.005	60.768	0.009	0.009	0.000	0.000	0.000	0.000
345	B	345	PHE	0	0.092	0.033	61.183	-0.010	-0.010	0.000	0.000	0.000	0.000
346	B	346	GLU	-1	-0.909	-0.945	63.580	-4.536	-4.536	0.000	0.000	0.000	0.000
347	B	347	LYS	1	0.813	0.885	59.082	5.116	5.116	0.000	0.000	0.000	0.000
348	B	348	MET	0	0.018	0.026	58.399	-0.048	-0.048	0.000	0.000	0.000	0.000
349	B	349	ALA	0	0.081	0.038	60.494	-0.035	-0.035	0.000	0.000	0.000	0.000
350	B	350	GLN	0	-0.068	-0.019	62.697	0.001	0.001	0.000	0.000	0.000	0.000
351	B	351	LEU	0	-0.010	0.000	56.853	0.003	0.003	0.000	0.000	0.000	0.000
352	B	352	ASN	0	0.001	-0.002	59.017	-0.029	-0.029	0.000	0.000	0.000	0.000
353	B	353	ASN	0	0.036	-0.005	60.128	0.019	0.019	0.000	0.000	0.000	0.000
354	B	354	LYS	1	0.873	0.926	59.702	4.852	4.852	0.000	0.000	0.000	0.000
355	B	355	LEU	0	-0.007	0.012	54.461	-0.018	-0.018	0.000	0.000	0.000	0.000
356	B	356	GLU	-1	-0.794	-0.891	58.279	-4.929	-4.929	0.000	0.000	0.000	0.000
357	B	357	SER	0	-0.087	-0.032	61.063	0.061	0.061	0.000	0.000	0.000	0.000
358	B	358	ARG	1	0.891	0.934	58.360	5.108	5.108	0.000	0.000	0.000	0.000
359	B	359	GLY	0	0.069	0.058	55.778	-0.053	-0.053	0.000	0.000	0.000	0.000
360	B	360	LEU	0	0.017	-0.019	49.628	0.008	0.008	0.000	0.000	0.000	0.000
361	B	361	VAL	0	-0.002	-0.001	52.303	-0.036	-0.036	0.000	0.000	0.000	0.000
362	B	362	GLY	0	-0.034	-0.010	53.948	0.047	0.047	0.000	0.000	0.000	0.000
363	B	363	VAL	0	-0.048	-0.014	51.594	0.040	0.040	0.000	0.000	0.000	0.000
364	B	364	GLU	-1	-0.845	-0.932	50.694	-6.066	-6.066	0.000	0.000	0.000	0.000
365	B	365	CYS	0	-0.044	-0.002	48.666	0.035	0.035	0.000	0.000	0.000	0.000
366	B	366	ILE	0	-0.056	-0.050	46.319	-0.036	-0.036	0.000	0.000	0.000	0.000
367	B	367	THR	0	0.021	0.023	45.068	-0.006	-0.006	0.000	0.000	0.000	0.000
368	B	368	PRO	0	-0.006	-0.009	40.398	-0.031	-0.031	0.000	0.000	0.000	0.000
369	B	369	TYR	0	0.012	0.009	39.276	-0.269	-0.269	0.000	0.000	0.000	0.000
370	B	370	SER	0	-0.001	-0.011	37.562	0.009	0.009	0.000	0.000	0.000	0.000
371	B	371	TYR	0	-0.008	0.002	37.184	0.056	0.056	0.000	0.000	0.000	0.000
372	B	372	LYS	1	0.926	0.971	42.955	6.077	6.077	0.000	0.000	0.000	0.000
373	B	373	SER	0	0.093	0.036	46.627	0.074	0.074	0.000	0.000	0.000	0.000
374	B	374	LEU	0	-0.027	-0.012	43.844	-0.109	-0.109	0.000	0.000	0.000	0.000
375	B	375	ALA	0	0.043	0.017	45.465	-0.092	-0.092	0.000	0.000	0.000	0.000
376	B	376	MET	0	0.028	0.006	44.575	-0.021	-0.021	0.000	0.000	0.000	0.000
377	B	377	ALA	0	-0.063	-0.023	41.241	-0.139	-0.139	0.000	0.000	0.000	0.000
378	B	378	LEU	0	0.026	0.011	41.537	-0.143	-0.143	0.000	0.000	0.000	0.000
379	B	379	GLN	0	-0.042	-0.018	42.947	0.013	0.013	0.000	0.000	0.000	0.000
380	B	380	ARG	1	0.849	0.898	34.820	7.978	7.978	0.000	0.000	0.000	0.000
381	B	381	CYS	-1	-0.775	-0.862	39.808	-7.370	-7.370	0.000	0.000	0.000	0.000
382	B	382	VAL	0	-0.001	-0.010	40.817	0.005	0.005	0.000	0.000	0.000	0.000
383	B	383	GLU	-1	-0.939	-0.963	39.438	-7.034	-7.034	0.000	0.000	0.000	0.000
384	B	384	VAL	0	-0.026	-0.003	36.328	-0.061	-0.061	0.000	0.000	0.000	0.000
385	B	385	LEU	0	-0.042	-0.004	38.946	-0.102	-0.102	0.000	0.000	0.000	0.000
386	B	386	SER	0	0.004	0.004	41.734	0.024	0.024	0.000	0.000	0.000	0.000
387	B	387	ASP	-1	-0.843	-0.924	42.991	-6.270	-6.270	0.000	0.000	0.000	0.000
388	B	388	GLU	-1	-0.790	-0.857	44.601	-6.328	-6.328	0.000	0.000	0.000	0.000
389	B	389	ASP	-1	-0.765	-0.884	43.232	-6.581	-6.581	0.000	0.000	0.000	0.000
390	B	390	ARG	1	0.869	0.918	44.079	6.431	6.431	0.000	0.000	0.000	0.000
391	B	391	SER	0	-0.017	-0.007	47.387	0.126	0.126	0.000	0.000	0.000	0.000
392	B	392	ALA	0	-0.007	-0.014	49.148	0.102	0.102	0.000	0.000	0.000	0.000
393	B	393	LEU	0	-0.035	-0.024	46.947	0.072	0.072	0.000	0.000	0.000	0.000
394	B	394	ALA	0	-0.004	-0.005	49.997	0.060	0.060	0.000	0.000	0.000	0.000
395	B	395	PHE	0	0.018	0.001	52.669	0.099	0.099	0.000	0.000	0.000	0.000
396	B	396	ALA	0	-0.029	-0.009	52.217	0.079	0.079	0.000	0.000	0.000	0.000
397	B	397	VAL	0	-0.004	0.004	54.255	0.018	0.018	0.000	0.000	0.000	0.000
398	B	398	VAL	0	-0.050	-0.016	56.314	0.054	0.054	0.000	0.000	0.000	0.000
399	B	399	MET	0	0.012	0.008	56.528	0.082	0.082	0.000	0.000	0.000	0.000
400	B	400	PRO	0	-0.021	0.003	57.981	-0.043	-0.043	0.000	0.000	0.000	0.000
401	B	401	PRO	0	-0.008	0.002	55.770	-0.066	-0.066	0.000	0.000	0.000	0.000
402	B	402	GLY	0	-0.008	-0.016	55.127	0.062	0.062	0.000	0.000	0.000	0.000
403	B	403	VAL	0	-0.019	-0.005	56.157	-0.001	-0.001	0.000	0.000	0.000	0.000
404	B	404	ASP	-1	-0.795	-0.872	53.963	-5.725	-5.725	0.000	0.000	0.000	0.000
405	B	405	ILE	0	0.014	-0.003	55.913	0.122	0.122	0.000	0.000	0.000	0.000
406	B	406	PRO	0	0.018	0.008	55.885	-0.113	-0.113	0.000	0.000	0.000	0.000
407	B	407	VAL	0	0.066	0.020	53.252	0.053	0.053	0.000	0.000	0.000	0.000
408	B	408	LYS	1	0.893	0.953	56.136	4.972	4.972	0.000	0.000	0.000	0.000
409	B	409	LEU	0	0.033	0.017	59.624	0.047	0.047	0.000	0.000	0.000	0.000
410	B	410	TRP	0	0.016	-0.006	53.629	0.004	0.004	0.000	0.000	0.000	0.000
411	B	411	SER	0	-0.016	-0.035	56.824	-0.036	-0.036	0.000	0.000	0.000	0.000
412	B	412	CYS	0	-0.056	0.004	57.737	0.061	0.061	0.000	0.000	0.000	0.000
413	B	413	VAL	0	-0.011	-0.012	57.060	0.041	0.041	0.000	0.000	0.000	0.000
414	B	414	ILE	0	-0.075	-0.019	52.054	-0.053	-0.053	0.000	0.000	0.000	0.000
415	B	415	PRO	0	0.007	0.029	54.921	0.005	0.005	0.000	0.000	0.000	0.000
416	B	416	VAL	0	-0.066	-0.060	53.342	-0.099	-0.099	0.000	0.000	0.000	0.000
417	B	417	ASP	-1	-0.916	-0.955	54.658	-5.134	-5.134	0.000	0.000	0.000	0.000
418	B	418	ILE	0	-0.054	-0.038	54.423	0.074	0.074	0.000	0.000	0.000	0.000
419	B	419	CYS	-1	-0.898	-0.927	55.628	-5.159	-5.159	0.000	0.000	0.000	0.000
420	B	420	SER	0	-0.023	-0.007	53.515	-0.053	-0.053	0.000	0.000	0.000	0.000
421	B	421	ASN	0	-0.141	-0.087	56.083	0.151	0.151	0.000	0.000	0.000	0.000
422	B	422	GLU	-1	-0.907	-0.965	54.755	-5.430	-5.430	0.000	0.000	0.000	0.000
423	B	423	GLU	-1	-0.932	-0.953	53.014	-5.492	-5.492	0.000	0.000	0.000	0.000
424	B	424	GLU	-1	-0.960	-0.974	56.261	-4.993	-4.993	0.000	0.000	0.000	0.000
425	B	425	GLN	0	-0.076	-0.042	51.159	-0.218	-0.218	0.000	0.000	0.000	0.000
426	B	426	LEU	0	0.098	0.033	54.772	0.117	0.117	0.000	0.000	0.000	0.000
427	B	427	ASP	0	-0.050	-0.027	54.385	-0.036	-0.036	0.000	0.000	0.000	0.000
428	B	428	ASP	-1	-0.887	-0.940	51.311	-5.654	-5.654	0.000	0.000	0.000	0.000
429	B	429	GLU	-1	-0.754	-0.862	48.876	-6.004	-6.004	0.000	0.000	0.000	0.000
430	B	430	VAL	0	-0.009	-0.003	49.680	-0.085	-0.085	0.000	0.000	0.000	0.000
431	B	431	ALA	0	-0.040	-0.029	50.303	-0.064	-0.064	0.000	0.000	0.000	0.000
432	B	432	ASP	-1	-0.884	-0.935	45.392	-6.563	-6.563	0.000	0.000	0.000	0.000
433	B	433	ARG	1	0.788	0.870	45.597	5.860	5.860	0.000	0.000	0.000	0.000
434	B	434	LEU	0	-0.021	-0.004	46.499	-0.094	-0.094	0.000	0.000	0.000	0.000
435	B	435	LYS	1	0.897	0.946	43.818	6.568	6.568	0.000	0.000	0.000	0.000
436	B	436	ARG	1	0.838	0.909	40.782	6.602	6.602	0.000	0.000	0.000	0.000
437	B	437	LEU	0	0.052	0.025	42.056	-0.151	-0.151	0.000	0.000	0.000	0.000
438	B	438	SER	0	-0.150	-0.073	44.051	-0.033	-0.033	0.000	0.000	0.000	0.000
439	B	439	LYS	1	0.882	0.946	37.550	7.536	7.536	0.000	0.000	0.000	0.000
440	B	440	ARG	1	0.812	0.890	36.326	7.368	7.368	0.000	0.000	0.000	0.000
441	B	441	GLY	0	0.072	0.025	38.807	0.146	0.146	0.000	0.000	0.000	0.000
442	B	442	ALA	0	-0.058	-0.027	40.308	0.067	0.067	0.000	0.000	0.000	0.000
443	B	443	LEU	0	0.016	0.018	42.502	0.126	0.126	0.000	0.000	0.000	0.000
444	B	444	LEU	0	0.011	0.007	45.575	0.149	0.149	0.000	0.000	0.000	0.000
445	B	445	SER	0	-0.012	-0.010	45.942	-0.142	-0.142	0.000	0.000	0.000	0.000
446	B	446	GLY	0	0.059	0.018	47.676	0.115	0.115	0.000	0.000	0.000	0.000
447	B	447	LYS	1	0.799	0.907	47.843	5.613	5.613	0.000	0.000	0.000	0.000
448	B	448	ARG	1	0.942	0.961	46.819	6.219	6.219	0.000	0.000	0.000	0.000
449	B	449	MET	0	0.024	0.025	49.905	0.029	0.029	0.000	0.000	0.000	0.000
450	B	450	PRO	0	0.010	-0.008	53.351	-0.045	-0.045	0.000	0.000	0.000	0.000
451	B	451	VAL	0	0.027	0.008	55.975	0.018	0.018	0.000	0.000	0.000	0.000
452	B	452	LEU	0	-0.036	-0.004	50.301	-0.046	-0.046	0.000	0.000	0.000	0.000
453	B	453	THR	0	-0.040	-0.024	52.499	0.092	0.092	0.000	0.000	0.000	0.000
454	B	454	PHE	0	0.040	0.011	47.634	-0.146	-0.146	0.000	0.000	0.000	0.000
455	B	455	LYS	1	0.930	0.976	51.134	5.830	5.830	0.000	0.000	0.000	0.000
456	B	456	ILE	0	0.032	0.027	50.740	-0.147	-0.147	0.000	0.000	0.000	0.000
457	B	457	ASP	-1	-0.791	-0.885	49.035	-6.032	-6.032	0.000	0.000	0.000	0.000
458	B	458	HIS	0	0.042	0.000	51.846	-0.007	-0.007	0.000	0.000	0.000	0.000
459	B	459	ILE	0	-0.030	-0.017	47.338	0.031	0.031	0.000	0.000	0.000	0.000
460	B	460	ILE	0	-0.025	0.001	47.597	-0.018	-0.018	0.000	0.000	0.000	0.000
461	B	461	HIS	0	0.061	0.032	50.257	0.071	0.071	0.000	0.000	0.000	0.000
462	B	462	MET	0	-0.038	-0.026	53.649	0.083	0.083	0.000	0.000	0.000	0.000
463	B	463	PHE	0	-0.059	-0.026	47.058	0.038	0.038	0.000	0.000	0.000	0.000
464	B	464	LEU	0	0.016	0.001	50.317	0.037	0.037	0.000	0.000	0.000	0.000
465	B	465	LYS	1	0.949	0.986	52.673	5.099	5.099	0.000	0.000	0.000	0.000
466	B	466	HIS	0	-0.047	-0.026	55.093	0.058	0.058	0.000	0.000	0.000	0.000
467	B	467	VAL	0	-0.033	-0.011	49.712	-0.051	-0.051	0.000	0.000	0.000	0.000
468	B	468	VAL	0	0.000	0.005	52.814	-0.051	-0.051	0.000	0.000	0.000	0.000
469	B	469	ASP	-1	-0.886	-0.930	55.221	-5.112	-5.112	0.000	0.000	0.000	0.000
470	B	470	ALA	0	0.035	0.004	58.559	0.018	0.018	0.000	0.000	0.000	0.000
471	B	471	GLN	0	-0.029	-0.011	61.374	0.008	0.008	0.000	0.000	0.000	0.000
472	B	472	THR	0	0.013	-0.003	56.662	0.039	0.039	0.000	0.000	0.000	0.000
473	B	473	ILE	0	-0.002	0.010	58.730	0.003	0.003	0.000	0.000	0.000	0.000
474	B	474	ALA	0	0.000	0.002	61.009	0.031	0.031	0.000	0.000	0.000	0.000
475	B	475	ASN	0	-0.014	-0.019	62.239	0.088	0.088	0.000	0.000	0.000	0.000
476	B	476	GLY	0	0.049	0.033	60.855	0.016	0.016	0.000	0.000	0.000	0.000
477	B	477	ILE	0	0.007	-0.003	61.822	0.007	0.007	0.000	0.000	0.000	0.000
478	B	478	SER	0	-0.018	-0.012	64.159	0.047	0.047	0.000	0.000	0.000	0.000
479	B	479	ILE	0	-0.012	0.001	61.877	0.065	0.065	0.000	0.000	0.000	0.000
480	B	480	LEU	0	-0.009	0.000	62.381	0.002	0.002	0.000	0.000	0.000	0.000
481	B	481	GLU	-1	-0.945	-0.990	64.914	-4.360	-4.360	0.000	0.000	0.000	0.000
482	B	482	GLN	0	-0.043	-0.028	67.684	0.112	0.112	0.000	0.000	0.000	0.000
483	B	483	ARG	1	0.890	0.930	63.677	4.677	4.677	0.000	0.000	0.000	0.000
484	B	484	LEU	0	-0.049	-0.016	67.176	0.003	0.003	0.000	0.000	0.000	0.000
485	B	485	LEU	0	-0.044	-0.015	69.055	0.055	0.055	0.000	0.000	0.000	0.000
486	B	486	GLU	-1	-0.914	-0.946	68.403	-4.423	-4.423	0.000	0.000	0.000	0.000
487	B	487	ILE	-1	-0.902	-0.921	65.870	-4.313	-4.313	0.000	0.000	0.000	0.000
488	B	521	GLU	-1	-0.888	-0.932	64.736	-4.752	-4.752	0.000	0.000	0.000	0.000
489	B	522	THR	0	-0.060	-0.053	60.850	-0.077	-0.077	0.000	0.000	0.000	0.000
490	B	523	VAL	0	-0.002	0.011	60.094	-0.093	-0.093	0.000	0.000	0.000	0.000
491	B	524	ILE	0	-0.029	-0.020	58.464	0.010	0.010	0.000	0.000	0.000	0.000
492	B	525	ARG	1	0.877	0.930	59.846	5.061	5.061	0.000	0.000	0.000	0.000
493	B	526	PRO	0	0.023	0.017	62.579	-0.070	-0.070	0.000	0.000	0.000	0.000
494	B	527	GLU	-1	-0.829	-0.936	63.321	-4.828	-4.828	0.000	0.000	0.000	0.000
495	B	528	ASP	-1	-0.901	-0.942	65.544	-4.425	-4.425	0.000	0.000	0.000	0.000
496	B	529	PHE	0	-0.065	-0.047	66.511	0.052	0.052	0.000	0.000	0.000	0.000
497	B	530	PRO	0	-0.061	-0.019	64.117	0.011	0.011	0.000	0.000	0.000	0.000
498	B	531	LYS	1	0.900	0.952	66.201	4.327	4.327	0.000	0.000	0.000	0.000
499	B	532	PHE	0	-0.049	-0.024	68.414	0.049	0.049	0.000	0.000	0.000	0.000
500	B	533	MET	0	0.056	0.038	65.804	-0.082	-0.082	0.000	0.000	0.000	0.000
501	B	534	GLN	0	-0.027	-0.031	67.226	0.024	0.024	0.000	0.000	0.000	0.000
502	B	535	LEU	0	-0.012	0.004	65.596	0.025	0.025	0.000	0.000	0.000	0.000
503	B	536	HIS	0	0.013	0.002	62.507	0.016	0.016	0.000	0.000	0.000	0.000
504	B	537	GLN	0	-0.004	0.025	66.275	-0.050	-0.050	0.000	0.000	0.000	0.000
505	B	538	LYS	1	0.940	0.973	67.509	4.501	4.501	0.000	0.000	0.000	0.000
506	B	539	PHE	0	-0.051	-0.029	62.025	-0.018	-0.018	0.000	0.000	0.000	0.000
507	B	540	TYR	0	0.020	-0.014	61.436	-0.051	-0.051	0.000	0.000	0.000	0.000
508	B	541	ASP	-1	-0.809	-0.910	65.609	-4.368	-4.368	0.000	0.000	0.000	0.000
509	B	542	SER	0	-0.156	-0.082	65.751	0.068	0.068	0.000	0.000	0.000	0.000
510	B	543	LEU	-1	-0.980	-0.977	62.385	-4.725	-4.725	0.000	0.000	0.000	0.000

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