FMO DATABASE

FMODB ID: LN6Q9

Calculation Name: 1SJP-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 1SJP

Chain ID: A

ChEMBL ID:

UniProt ID: P9WPE7

Base Structure: X-ray

Registration Date: 2023-09-23

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

Apendix: None

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptAll
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422
Remarks

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	446
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-6850430.622448
FMO2-HF: Nuclear repulsion	6688091.626506
FMO2-HF: Total energy	-162338.995943
FMO2-MP2: Total energy	-162821.30787

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:60:LEU)

Summations of interaction energy for fragment #1(A:60:LEU)

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.
-0.234	1.674	-0.004	-0.914	-0.989	0.004

Interaction energy analysis for fragmet #1(A:60:LEU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.001 / q_NPA : -0.006

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	62	ASP	-1	-0.797	-0.898	3.795	-2.459	-0.551	-0.004	-0.914	-0.989	0.004
4	A	63	PRO	0	-0.013	-0.021	5.625	0.511	0.511	0.000	0.000	0.000	0.000
5	A	64	TYR	0	-0.002	0.006	7.788	0.261	0.261	0.000	0.000	0.000	0.000
6	A	65	GLU	-1	-0.738	-0.835	9.065	-1.749	-1.749	0.000	0.000	0.000	0.000
7	A	66	LYS	1	0.793	0.892	6.763	0.684	0.684	0.000	0.000	0.000	0.000
8	A	67	ILE	0	-0.001	-0.001	9.580	0.181	0.181	0.000	0.000	0.000	0.000
9	A	68	GLY	0	0.044	0.025	12.624	0.101	0.101	0.000	0.000	0.000	0.000
10	A	69	ALA	0	0.023	0.011	11.787	0.099	0.099	0.000	0.000	0.000	0.000
11	A	70	GLU	-1	-0.882	-0.924	11.532	-0.283	-0.283	0.000	0.000	0.000	0.000
12	A	71	LEU	0	0.028	0.014	14.887	0.062	0.062	0.000	0.000	0.000	0.000
13	A	72	VAL	0	0.038	0.011	17.272	0.041	0.041	0.000	0.000	0.000	0.000
14	A	73	LYS	1	0.890	0.954	13.783	0.353	0.353	0.000	0.000	0.000	0.000
15	A	74	GLU	-1	-0.797	-0.876	18.919	-0.089	-0.089	0.000	0.000	0.000	0.000
16	A	75	VAL	0	-0.008	-0.002	21.165	0.027	0.027	0.000	0.000	0.000	0.000
17	A	76	ALA	0	0.038	0.009	21.563	0.019	0.019	0.000	0.000	0.000	0.000
18	A	77	LYS	1	0.786	0.890	22.284	0.124	0.124	0.000	0.000	0.000	0.000
19	A	78	LYS	1	0.815	0.899	24.501	0.145	0.145	0.000	0.000	0.000	0.000
20	A	79	THR	0	-0.017	0.012	26.880	0.008	0.008	0.000	0.000	0.000	0.000
21	A	88	THR	0	0.103	0.055	20.776	-0.001	-0.001	0.000	0.000	0.000	0.000
22	A	89	THR	0	0.030	-0.005	21.203	-0.025	-0.025	0.000	0.000	0.000	0.000
23	A	90	ALA	0	0.060	0.035	22.028	-0.024	-0.024	0.000	0.000	0.000	0.000
24	A	91	THR	0	-0.039	-0.023	18.291	-0.021	-0.021	0.000	0.000	0.000	0.000
25	A	92	VAL	0	0.005	0.001	16.289	-0.040	-0.040	0.000	0.000	0.000	0.000
26	A	93	LEU	0	0.008	0.023	17.600	-0.058	-0.058	0.000	0.000	0.000	0.000
27	A	94	ALA	0	0.042	0.016	20.037	-0.028	-0.028	0.000	0.000	0.000	0.000
28	A	95	GLN	0	-0.078	-0.060	14.401	-0.009	-0.009	0.000	0.000	0.000	0.000
29	A	96	ALA	0	0.002	0.013	15.647	-0.084	-0.084	0.000	0.000	0.000	0.000
30	A	97	LEU	0	0.012	0.005	16.665	-0.036	-0.036	0.000	0.000	0.000	0.000
31	A	98	VAL	0	-0.015	-0.003	17.092	-0.009	-0.009	0.000	0.000	0.000	0.000
32	A	99	ARG	1	0.737	0.861	7.186	2.040	2.040	0.000	0.000	0.000	0.000
33	A	100	GLU	-1	-0.788	-0.898	13.704	-0.985	-0.985	0.000	0.000	0.000	0.000
34	A	101	GLY	0	0.039	0.030	16.608	0.034	0.034	0.000	0.000	0.000	0.000
35	A	102	LEU	0	-0.045	-0.028	15.178	0.023	0.023	0.000	0.000	0.000	0.000
36	A	103	ARG	1	0.784	0.854	9.255	1.452	1.452	0.000	0.000	0.000	0.000
37	A	104	ASN	0	-0.017	-0.026	16.247	0.067	0.067	0.000	0.000	0.000	0.000
38	A	105	VAL	0	-0.001	0.001	19.767	0.037	0.037	0.000	0.000	0.000	0.000
39	A	106	ALA	0	-0.051	-0.022	17.117	0.032	0.032	0.000	0.000	0.000	0.000
40	A	107	ALA	0	-0.051	-0.020	18.625	0.016	0.016	0.000	0.000	0.000	0.000
41	A	108	GLY	0	-0.036	-0.014	20.137	0.036	0.036	0.000	0.000	0.000	0.000
42	A	109	ALA	0	-0.023	0.001	23.044	0.031	0.031	0.000	0.000	0.000	0.000
43	A	110	ASN	0	0.006	-0.009	24.881	-0.007	-0.007	0.000	0.000	0.000	0.000
44	A	111	PRO	0	0.025	-0.001	24.887	0.000	0.000	0.000	0.000	0.000	0.000
45	A	112	LEU	0	0.018	0.015	26.330	0.001	0.001	0.000	0.000	0.000	0.000
46	A	113	GLY	0	0.002	0.000	29.752	0.009	0.009	0.000	0.000	0.000	0.000
47	A	114	LEU	0	0.010	0.007	22.047	0.003	0.003	0.000	0.000	0.000	0.000
48	A	115	LYS	1	0.838	0.935	26.678	0.202	0.202	0.000	0.000	0.000	0.000
49	A	116	ARG	1	0.857	0.912	27.791	0.179	0.179	0.000	0.000	0.000	0.000
50	A	117	GLY	0	-0.006	-0.002	28.468	0.011	0.011	0.000	0.000	0.000	0.000
51	A	118	ILE	0	-0.055	-0.018	23.206	0.003	0.003	0.000	0.000	0.000	0.000
52	A	119	GLU	-1	-0.903	-0.970	27.268	-0.180	-0.180	0.000	0.000	0.000	0.000
53	A	120	LYN	0	0.085	0.050	30.626	0.011	0.011	0.000	0.000	0.000	0.000
54	A	121	ALA	0	0.010	0.007	28.256	0.009	0.009	0.000	0.000	0.000	0.000
55	A	122	VAL	0	-0.011	-0.009	27.707	0.006	0.006	0.000	0.000	0.000	0.000
56	A	123	GLU	-1	-0.930	-0.944	30.140	-0.124	-0.124	0.000	0.000	0.000	0.000
57	A	124	LYS	1	0.808	0.893	32.437	0.129	0.129	0.000	0.000	0.000	0.000
58	A	125	VAL	0	0.014	0.002	28.225	0.007	0.007	0.000	0.000	0.000	0.000
59	A	126	THR	0	-0.028	-0.026	31.572	0.008	0.008	0.000	0.000	0.000	0.000
60	A	127	GLU	-1	-0.830	-0.905	34.038	-0.104	-0.104	0.000	0.000	0.000	0.000
61	A	128	THR	0	-0.055	-0.045	32.331	0.008	0.008	0.000	0.000	0.000	0.000
62	A	129	LEU	0	-0.035	-0.023	30.135	0.005	0.005	0.000	0.000	0.000	0.000
63	A	130	LEU	0	-0.004	-0.001	34.249	0.006	0.006	0.000	0.000	0.000	0.000
64	A	131	LYS	1	0.821	0.921	36.525	0.113	0.113	0.000	0.000	0.000	0.000
65	A	132	GLY	0	-0.017	-0.002	36.853	0.004	0.004	0.000	0.000	0.000	0.000
66	A	133	ALA	0	-0.077	-0.021	37.564	0.002	0.002	0.000	0.000	0.000	0.000
67	A	134	LYS	1	0.908	0.959	38.103	0.066	0.066	0.000	0.000	0.000	0.000
68	A	135	GLU	-1	-0.840	-0.931	40.696	-0.054	-0.054	0.000	0.000	0.000	0.000
69	A	136	VAL	0	-0.084	-0.045	41.326	0.003	0.003	0.000	0.000	0.000	0.000
70	A	137	GLU	-1	-0.944	-0.969	44.588	-0.041	-0.041	0.000	0.000	0.000	0.000
71	A	138	THR	0	-0.038	-0.036	48.300	0.003	0.003	0.000	0.000	0.000	0.000
72	A	139	LYS	1	0.910	0.925	48.353	0.024	0.024	0.000	0.000	0.000	0.000
73	A	140	GLU	-1	-0.855	-0.939	48.281	-0.024	-0.024	0.000	0.000	0.000	0.000
74	A	141	GLN	0	0.050	0.050	44.586	0.001	0.001	0.000	0.000	0.000	0.000
75	A	142	ILE	0	0.040	0.038	43.635	-0.001	-0.001	0.000	0.000	0.000	0.000
76	A	143	ALA	0	0.003	0.003	43.814	0.000	0.000	0.000	0.000	0.000	0.000
77	A	144	ALA	0	-0.017	-0.011	42.291	0.001	0.001	0.000	0.000	0.000	0.000
78	A	145	THR	0	-0.022	-0.023	38.788	-0.001	-0.001	0.000	0.000	0.000	0.000
79	A	146	ALA	0	0.009	0.007	39.104	-0.001	-0.001	0.000	0.000	0.000	0.000
80	A	147	ALA	0	-0.003	-0.003	40.195	0.002	0.002	0.000	0.000	0.000	0.000
81	A	148	ILE	0	-0.048	-0.015	35.089	0.003	0.003	0.000	0.000	0.000	0.000
82	A	149	SER	0	-0.024	-0.011	35.439	0.001	0.001	0.000	0.000	0.000	0.000
83	A	150	ALA	0	-0.001	0.011	36.136	0.001	0.001	0.000	0.000	0.000	0.000
84	A	151	GLY	0	-0.029	-0.004	36.971	0.005	0.005	0.000	0.000	0.000	0.000
85	A	152	ASP	-1	-0.883	-0.956	37.710	0.000	0.000	0.000	0.000	0.000	0.000
86	A	153	GLN	0	-0.015	-0.030	41.556	-0.003	-0.003	0.000	0.000	0.000	0.000
87	A	154	SER	0	-0.025	0.013	44.263	-0.001	-0.001	0.000	0.000	0.000	0.000
88	A	155	ILE	0	-0.007	-0.022	42.141	-0.001	-0.001	0.000	0.000	0.000	0.000
89	A	156	GLY	0	0.028	0.014	43.891	-0.002	-0.002	0.000	0.000	0.000	0.000
90	A	157	ASP	-1	-0.849	-0.933	44.470	-0.016	-0.016	0.000	0.000	0.000	0.000
91	A	158	LEU	0	-0.043	-0.017	48.093	-0.001	-0.001	0.000	0.000	0.000	0.000
92	A	159	ILE	0	0.002	-0.002	42.963	-0.001	-0.001	0.000	0.000	0.000	0.000
93	A	160	ALA	0	0.007	0.008	47.061	-0.002	-0.002	0.000	0.000	0.000	0.000
94	A	161	GLU	-1	-0.862	-0.922	48.547	-0.019	-0.019	0.000	0.000	0.000	0.000
95	A	162	ALA	0	-0.016	-0.021	49.289	0.000	0.000	0.000	0.000	0.000	0.000
96	A	163	MET	0	-0.055	-0.021	45.185	-0.001	-0.001	0.000	0.000	0.000	0.000
97	A	164	ASP	-1	-0.838	-0.875	50.205	-0.025	-0.025	0.000	0.000	0.000	0.000
98	A	165	LYS	1	0.726	0.845	53.293	0.020	0.020	0.000	0.000	0.000	0.000
99	A	166	VAL	0	-0.023	0.004	52.696	0.000	0.000	0.000	0.000	0.000	0.000
100	A	167	GLY	0	0.004	0.011	52.604	-0.001	-0.001	0.000	0.000	0.000	0.000
101	A	168	ASN	0	0.053	0.012	47.533	0.001	0.001	0.000	0.000	0.000	0.000
102	A	169	GLU	-1	-0.850	-0.934	47.436	-0.044	-0.044	0.000	0.000	0.000	0.000
103	A	170	GLY	0	-0.018	0.004	48.522	-0.001	-0.001	0.000	0.000	0.000	0.000
104	A	171	VAL	0	-0.040	-0.019	49.091	-0.001	-0.001	0.000	0.000	0.000	0.000
105	A	172	ILE	0	0.047	0.031	47.098	0.002	0.002	0.000	0.000	0.000	0.000
106	A	173	THR	0	-0.024	-0.023	47.018	-0.003	-0.003	0.000	0.000	0.000	0.000
107	A	174	VAL	0	0.001	0.014	44.238	0.001	0.001	0.000	0.000	0.000	0.000
108	A	175	GLU	-1	-0.814	-0.895	47.107	-0.011	-0.011	0.000	0.000	0.000	0.000
109	A	176	GLU	-1	-0.824	-0.911	45.276	-0.005	-0.005	0.000	0.000	0.000	0.000
110	A	177	SER	0	0.002	-0.010	48.647	0.000	0.000	0.000	0.000	0.000	0.000
111	A	178	ASN	0	-0.023	-0.009	50.882	0.002	0.002	0.000	0.000	0.000	0.000
112	A	179	THR	0	-0.052	-0.046	52.512	0.001	0.001	0.000	0.000	0.000	0.000
113	A	180	PHE	0	0.018	0.025	49.964	-0.001	-0.001	0.000	0.000	0.000	0.000
114	A	181	GLY	0	0.012	-0.002	49.484	0.000	0.000	0.000	0.000	0.000	0.000
115	A	182	LEU	0	-0.007	0.003	46.675	0.000	0.000	0.000	0.000	0.000	0.000
116	A	183	GLN	0	-0.011	0.007	50.200	0.000	0.000	0.000	0.000	0.000	0.000
117	A	184	LEU	0	0.015	0.007	51.458	-0.001	-0.001	0.000	0.000	0.000	0.000
118	A	185	GLU	-1	-0.822	-0.865	53.619	-0.010	-0.010	0.000	0.000	0.000	0.000
119	A	186	LEU	0	0.012	-0.009	54.437	-0.002	-0.002	0.000	0.000	0.000	0.000
120	A	187	THR	0	-0.023	0.000	57.287	0.001	0.001	0.000	0.000	0.000	0.000
121	A	188	GLU	-1	-0.776	-0.898	58.467	-0.018	-0.018	0.000	0.000	0.000	0.000
122	A	189	GLY	0	0.019	0.005	57.666	0.001	0.001	0.000	0.000	0.000	0.000
123	A	190	MET	0	-0.023	-0.004	55.479	-0.001	-0.001	0.000	0.000	0.000	0.000
124	A	191	ARG	1	0.834	0.899	45.274	0.035	0.035	0.000	0.000	0.000	0.000
125	A	192	PHE	0	-0.021	-0.024	51.326	-0.001	-0.001	0.000	0.000	0.000	0.000
126	A	193	ASP	-1	-0.796	-0.887	46.707	-0.048	-0.048	0.000	0.000	0.000	0.000
127	A	194	LYS	1	0.820	0.901	48.640	0.043	0.043	0.000	0.000	0.000	0.000
128	A	195	GLY	0	0.080	0.081	47.963	0.002	0.002	0.000	0.000	0.000	0.000
129	A	196	TYR	0	-0.047	-0.048	44.565	0.000	0.000	0.000	0.000	0.000	0.000
130	A	197	ILE	0	-0.066	-0.030	49.389	-0.002	-0.002	0.000	0.000	0.000	0.000
131	A	198	SER	0	-0.015	-0.015	49.375	-0.001	-0.001	0.000	0.000	0.000	0.000
132	A	199	GLY	0	0.084	0.039	45.960	0.001	0.001	0.000	0.000	0.000	0.000
133	A	200	TYR	0	-0.014	-0.007	46.915	0.002	0.002	0.000	0.000	0.000	0.000
134	A	201	PHE	0	-0.001	-0.012	49.047	0.002	0.002	0.000	0.000	0.000	0.000
135	A	202	VAL	0	-0.054	-0.006	44.719	0.002	0.002	0.000	0.000	0.000	0.000
136	A	203	THR	0	-0.039	-0.032	48.018	0.001	0.001	0.000	0.000	0.000	0.000
137	A	204	ASP	-1	-0.811	-0.886	43.445	-0.009	-0.009	0.000	0.000	0.000	0.000
138	A	205	PRO	0	-0.029	-0.048	42.380	-0.003	-0.003	0.000	0.000	0.000	0.000
139	A	206	GLU	-1	-0.929	-0.952	39.469	-0.004	-0.004	0.000	0.000	0.000	0.000
140	A	207	ARG	1	0.752	0.832	38.935	0.019	0.019	0.000	0.000	0.000	0.000
141	A	208	GLN	0	-0.054	-0.012	40.242	-0.003	-0.003	0.000	0.000	0.000	0.000
142	A	209	GLU	-1	-0.784	-0.846	42.625	-0.025	-0.025	0.000	0.000	0.000	0.000
143	A	210	ALA	0	-0.017	-0.020	45.926	0.002	0.002	0.000	0.000	0.000	0.000
144	A	211	VAL	0	0.018	0.011	49.048	-0.001	-0.001	0.000	0.000	0.000	0.000
145	A	212	LEU	0	-0.083	-0.045	51.801	0.002	0.002	0.000	0.000	0.000	0.000
146	A	213	GLU	-1	-0.807	-0.900	55.591	-0.010	-0.010	0.000	0.000	0.000	0.000
147	A	214	ASP	-1	-0.844	-0.916	57.893	-0.008	-0.008	0.000	0.000	0.000	0.000
148	A	215	PRO	0	-0.069	-0.015	58.214	0.000	0.000	0.000	0.000	0.000	0.000
149	A	216	TYR	0	0.052	0.012	61.155	0.000	0.000	0.000	0.000	0.000	0.000
150	A	217	ILE	0	-0.025	-0.024	59.572	-0.001	-0.001	0.000	0.000	0.000	0.000
151	A	218	LEU	0	0.004	0.014	62.756	0.000	0.000	0.000	0.000	0.000	0.000
152	A	219	LEU	0	0.029	0.025	61.685	-0.001	-0.001	0.000	0.000	0.000	0.000
153	A	220	VAL	0	0.012	0.002	63.247	0.001	0.001	0.000	0.000	0.000	0.000
154	A	221	SER	0	-0.005	0.001	63.457	-0.001	-0.001	0.000	0.000	0.000	0.000
155	A	222	SER	0	-0.078	-0.043	63.975	-0.001	-0.001	0.000	0.000	0.000	0.000
156	A	223	LYS	1	0.925	0.958	61.249	0.025	0.025	0.000	0.000	0.000	0.000
157	A	224	VAL	0	0.032	0.021	61.718	0.001	0.001	0.000	0.000	0.000	0.000
158	A	225	SER	0	0.021	-0.002	61.741	0.000	0.000	0.000	0.000	0.000	0.000
159	A	226	THR	0	-0.041	-0.043	63.240	0.000	0.000	0.000	0.000	0.000	0.000
160	A	227	VAL	0	0.019	0.002	64.505	0.000	0.000	0.000	0.000	0.000	0.000
161	A	228	LYS	1	0.891	0.939	66.947	0.015	0.015	0.000	0.000	0.000	0.000
162	A	229	ASP	-1	-0.784	-0.870	69.438	-0.016	-0.016	0.000	0.000	0.000	0.000
163	A	230	LEU	0	0.013	0.008	63.738	0.000	0.000	0.000	0.000	0.000	0.000
164	A	231	LEU	0	-0.025	-0.003	67.172	0.000	0.000	0.000	0.000	0.000	0.000
165	A	232	PRO	0	0.046	0.025	69.528	0.001	0.001	0.000	0.000	0.000	0.000
166	A	233	LEU	0	0.017	0.025	68.079	0.000	0.000	0.000	0.000	0.000	0.000
167	A	234	LEU	0	-0.021	-0.031	64.094	0.000	0.000	0.000	0.000	0.000	0.000
168	A	235	GLU	-1	-0.915	-0.962	67.633	-0.009	-0.009	0.000	0.000	0.000	0.000
169	A	236	LYS	1	0.805	0.893	70.110	0.010	0.010	0.000	0.000	0.000	0.000
170	A	237	VAL	0	-0.013	-0.010	65.164	0.000	0.000	0.000	0.000	0.000	0.000
171	A	238	ILE	0	-0.034	-0.019	65.517	0.001	0.001	0.000	0.000	0.000	0.000
172	A	239	GLY	0	-0.028	-0.012	67.529	0.001	0.001	0.000	0.000	0.000	0.000
173	A	240	ALA	0	-0.046	-0.016	68.361	0.001	0.001	0.000	0.000	0.000	0.000
174	A	241	GLY	0	-0.035	-0.008	66.449	0.000	0.000	0.000	0.000	0.000	0.000
175	A	242	LYS	1	0.830	0.904	63.445	0.009	0.009	0.000	0.000	0.000	0.000
176	A	243	PRO	0	-0.019	-0.010	58.951	0.000	0.000	0.000	0.000	0.000	0.000
177	A	244	LEU	0	-0.027	-0.006	60.462	0.000	0.000	0.000	0.000	0.000	0.000
178	A	245	LEU	0	0.010	0.014	55.839	0.000	0.000	0.000	0.000	0.000	0.000
179	A	246	ILE	0	-0.035	-0.015	58.637	0.000	0.000	0.000	0.000	0.000	0.000
180	A	247	ILE	0	0.017	0.009	57.056	-0.001	-0.001	0.000	0.000	0.000	0.000
181	A	248	ALA	0	0.043	0.022	58.724	0.001	0.001	0.000	0.000	0.000	0.000
182	A	249	GLU	-1	-0.840	-0.896	58.451	-0.030	-0.030	0.000	0.000	0.000	0.000
183	A	250	ASP	-1	-0.749	-0.876	55.515	-0.034	-0.034	0.000	0.000	0.000	0.000
184	A	251	VAL	0	-0.023	-0.003	57.114	0.002	0.002	0.000	0.000	0.000	0.000
185	A	252	GLU	-1	-0.855	-0.929	56.922	-0.028	-0.028	0.000	0.000	0.000	0.000
186	A	253	GLY	0	0.001	-0.001	57.102	0.001	0.001	0.000	0.000	0.000	0.000
187	A	254	GLU	-1	-0.893	-0.929	58.102	-0.016	-0.016	0.000	0.000	0.000	0.000
188	A	255	ALA	0	0.047	0.025	61.281	0.001	0.001	0.000	0.000	0.000	0.000
189	A	256	LEU	0	-0.018	-0.007	53.651	0.001	0.001	0.000	0.000	0.000	0.000
190	A	257	SER	0	-0.045	-0.037	56.653	0.001	0.001	0.000	0.000	0.000	0.000
191	A	258	THR	0	-0.009	-0.015	57.663	0.002	0.002	0.000	0.000	0.000	0.000
192	A	259	LEU	0	0.016	0.021	58.074	0.001	0.001	0.000	0.000	0.000	0.000
193	A	260	VAL	0	0.012	0.006	52.739	0.001	0.001	0.000	0.000	0.000	0.000
194	A	261	VAL	0	-0.018	-0.018	55.487	0.001	0.001	0.000	0.000	0.000	0.000
195	A	262	ASN	0	-0.023	-0.028	57.111	0.002	0.002	0.000	0.000	0.000	0.000
196	A	263	LYS	1	0.839	0.962	50.780	0.015	0.015	0.000	0.000	0.000	0.000
197	A	264	ILE	0	-0.047	-0.028	51.077	0.001	0.001	0.000	0.000	0.000	0.000
198	A	265	ARG	1	0.874	0.934	54.812	0.010	0.010	0.000	0.000	0.000	0.000
199	A	266	GLY	0	-0.018	0.008	57.382	0.001	0.001	0.000	0.000	0.000	0.000
200	A	267	THR	0	-0.050	-0.032	58.634	0.000	0.000	0.000	0.000	0.000	0.000
201	A	268	PHE	0	0.045	0.006	60.531	0.000	0.000	0.000	0.000	0.000	0.000
202	A	269	LYS	1	0.967	0.986	55.508	0.006	0.006	0.000	0.000	0.000	0.000
203	A	270	SER	0	0.026	0.021	57.459	0.000	0.000	0.000	0.000	0.000	0.000
204	A	271	VAL	0	0.020	-0.004	53.125	0.000	0.000	0.000	0.000	0.000	0.000
205	A	272	ALA	0	0.024	0.017	54.773	0.000	0.000	0.000	0.000	0.000	0.000
206	A	273	VAL	0	0.006	0.009	52.653	-0.001	-0.001	0.000	0.000	0.000	0.000
207	A	274	LYS	1	0.822	0.893	51.877	0.035	0.035	0.000	0.000	0.000	0.000
208	A	275	ALA	0	0.024	0.003	54.258	-0.001	-0.001	0.000	0.000	0.000	0.000
209	A	276	PRO	0	0.001	0.017	53.690	-0.001	-0.001	0.000	0.000	0.000	0.000
210	A	277	GLY	0	0.066	0.023	55.101	0.001	0.001	0.000	0.000	0.000	0.000
211	A	278	PHE	0	-0.018	-0.020	56.792	0.000	0.000	0.000	0.000	0.000	0.000
212	A	279	GLY	0	0.048	0.023	58.827	0.000	0.000	0.000	0.000	0.000	0.000
213	A	280	ASP	-1	-0.814	-0.907	62.541	-0.030	-0.030	0.000	0.000	0.000	0.000
214	A	281	ARG	1	0.848	0.908	60.143	0.035	0.035	0.000	0.000	0.000	0.000
215	A	282	ARG	1	0.879	0.939	58.705	0.031	0.031	0.000	0.000	0.000	0.000
216	A	283	LYS	1	0.815	0.890	60.713	0.026	0.026	0.000	0.000	0.000	0.000
217	A	284	ALA	0	-0.010	0.004	63.110	0.001	0.001	0.000	0.000	0.000	0.000
218	A	285	MET	0	0.059	0.026	55.539	0.000	0.000	0.000	0.000	0.000	0.000
219	A	286	LEU	0	-0.023	-0.017	61.138	0.001	0.001	0.000	0.000	0.000	0.000
220	A	287	GLN	0	-0.001	0.000	62.686	0.002	0.002	0.000	0.000	0.000	0.000
221	A	288	ASP	-1	-0.730	-0.831	61.589	-0.027	-0.027	0.000	0.000	0.000	0.000
222	A	289	MET	0	0.002	-0.003	58.611	0.001	0.001	0.000	0.000	0.000	0.000
223	A	290	ALA	0	-0.018	0.008	62.121	0.001	0.001	0.000	0.000	0.000	0.000
224	A	291	ILE	0	-0.015	-0.010	65.713	0.001	0.001	0.000	0.000	0.000	0.000
225	A	292	LEU	0	-0.004	0.007	60.137	0.001	0.001	0.000	0.000	0.000	0.000
226	A	293	THR	0	-0.012	-0.037	62.484	0.001	0.001	0.000	0.000	0.000	0.000
227	A	294	GLY	0	0.046	0.037	64.502	0.001	0.001	0.000	0.000	0.000	0.000
228	A	295	GLY	0	-0.037	-0.019	68.133	0.001	0.001	0.000	0.000	0.000	0.000
229	A	296	GLN	0	-0.038	-0.019	68.529	-0.001	-0.001	0.000	0.000	0.000	0.000
230	A	297	VAL	0	-0.026	-0.013	65.754	0.000	0.000	0.000	0.000	0.000	0.000
231	A	298	ILE	0	-0.005	0.001	67.846	0.000	0.000	0.000	0.000	0.000	0.000
232	A	299	SER	0	-0.005	-0.035	68.230	-0.001	-0.001	0.000	0.000	0.000	0.000
233	A	300	GLU	-1	-0.827	-0.926	70.613	-0.018	-0.018	0.000	0.000	0.000	0.000
234	A	301	GLU	-1	-0.889	-0.919	69.348	-0.023	-0.023	0.000	0.000	0.000	0.000
235	A	302	VAL	0	-0.030	-0.011	72.793	0.000	0.000	0.000	0.000	0.000	0.000
236	A	303	GLY	0	0.018	0.006	75.167	0.001	0.001	0.000	0.000	0.000	0.000
237	A	304	LEU	0	-0.080	-0.023	72.651	0.001	0.001	0.000	0.000	0.000	0.000
238	A	305	THR	0	0.020	-0.003	72.625	-0.001	-0.001	0.000	0.000	0.000	0.000
239	A	306	LEU	0	-0.023	-0.016	67.384	0.000	0.000	0.000	0.000	0.000	0.000
240	A	307	GLU	-1	-0.911	-0.949	71.475	-0.013	-0.013	0.000	0.000	0.000	0.000
241	A	308	ASN	0	-0.127	-0.059	73.857	0.001	0.001	0.000	0.000	0.000	0.000
242	A	309	ALA	0	0.030	0.018	71.738	0.000	0.000	0.000	0.000	0.000	0.000
243	A	310	ASP	-1	-0.773	-0.866	73.121	-0.009	-0.009	0.000	0.000	0.000	0.000
244	A	311	LEU	0	0.008	-0.022	70.064	-0.001	-0.001	0.000	0.000	0.000	0.000
245	A	312	SER	0	-0.061	-0.020	71.473	0.000	0.000	0.000	0.000	0.000	0.000
246	A	313	LEU	0	-0.014	-0.006	71.385	0.000	0.000	0.000	0.000	0.000	0.000
247	A	314	LEU	0	-0.008	0.013	66.346	-0.001	-0.001	0.000	0.000	0.000	0.000
248	A	315	GLY	0	0.053	0.035	65.400	0.000	0.000	0.000	0.000	0.000	0.000
249	A	316	LYS	1	0.799	0.880	64.590	0.014	0.014	0.000	0.000	0.000	0.000
250	A	317	ALA	0	0.040	0.023	60.176	-0.001	-0.001	0.000	0.000	0.000	0.000
251	A	318	ARG	1	0.809	0.901	55.274	0.013	0.013	0.000	0.000	0.000	0.000
252	A	319	LYS	1	0.767	0.860	53.259	0.011	0.011	0.000	0.000	0.000	0.000
253	A	320	VAL	0	-0.013	0.007	54.245	-0.001	-0.001	0.000	0.000	0.000	0.000
254	A	321	VAL	0	0.002	-0.003	48.595	0.001	0.001	0.000	0.000	0.000	0.000
255	A	322	VAL	0	-0.012	0.000	49.596	-0.002	-0.002	0.000	0.000	0.000	0.000
256	A	323	THR	0	0.058	0.023	44.447	0.001	0.001	0.000	0.000	0.000	0.000
257	A	324	LYS	1	0.847	0.889	39.567	0.051	0.051	0.000	0.000	0.000	0.000
258	A	325	ASP	-1	-0.861	-0.923	42.226	-0.052	-0.052	0.000	0.000	0.000	0.000
259	A	326	GLU	-1	-0.850	-0.881	45.653	-0.039	-0.039	0.000	0.000	0.000	0.000
260	A	327	THR	0	0.005	-0.030	47.707	0.003	0.003	0.000	0.000	0.000	0.000
261	A	328	THR	0	-0.018	-0.009	50.157	-0.002	-0.002	0.000	0.000	0.000	0.000
262	A	329	ILE	0	-0.033	-0.016	52.648	0.001	0.001	0.000	0.000	0.000	0.000
263	A	330	VAL	0	0.003	-0.006	54.048	-0.001	-0.001	0.000	0.000	0.000	0.000
264	A	331	GLU	-1	-0.810	-0.896	57.036	-0.012	-0.012	0.000	0.000	0.000	0.000
265	A	332	GLY	0	-0.006	0.009	60.671	0.000	0.000	0.000	0.000	0.000	0.000
266	A	333	ALA	0	-0.012	-0.021	63.253	0.001	0.001	0.000	0.000	0.000	0.000
267	A	334	GLY	0	-0.009	0.006	66.719	0.000	0.000	0.000	0.000	0.000	0.000
268	A	335	ASP	-1	-0.926	-0.959	68.569	-0.014	-0.014	0.000	0.000	0.000	0.000
269	A	336	THR	0	0.017	-0.004	68.383	-0.001	-0.001	0.000	0.000	0.000	0.000
270	A	337	ASP	-1	-0.903	-0.949	69.903	-0.015	-0.015	0.000	0.000	0.000	0.000
271	A	338	ALA	0	-0.005	0.005	70.741	-0.001	-0.001	0.000	0.000	0.000	0.000
272	A	339	ILE	0	0.026	0.014	64.906	-0.001	-0.001	0.000	0.000	0.000	0.000
273	A	340	ALA	0	0.001	0.002	67.277	-0.001	-0.001	0.000	0.000	0.000	0.000
274	A	341	GLY	0	0.014	0.008	68.964	-0.001	-0.001	0.000	0.000	0.000	0.000
275	A	342	ARG	1	0.805	0.879	65.481	0.024	0.024	0.000	0.000	0.000	0.000
276	A	343	VAL	0	0.027	0.014	63.851	-0.001	-0.001	0.000	0.000	0.000	0.000
277	A	344	ALA	0	-0.029	-0.019	66.260	-0.001	-0.001	0.000	0.000	0.000	0.000
278	A	345	GLN	0	0.005	0.008	69.236	-0.001	-0.001	0.000	0.000	0.000	0.000
279	A	346	ILE	0	0.016	0.010	62.876	0.000	0.000	0.000	0.000	0.000	0.000
280	A	347	ARG	1	0.959	0.977	62.840	0.024	0.024	0.000	0.000	0.000	0.000
281	A	348	GLN	0	0.000	0.002	66.741	-0.001	-0.001	0.000	0.000	0.000	0.000
282	A	349	GLU	-1	-0.887	-0.932	66.465	-0.028	-0.028	0.000	0.000	0.000	0.000
283	A	350	ILE	0	-0.041	-0.022	62.244	-0.001	-0.001	0.000	0.000	0.000	0.000
284	A	351	GLU	-1	-0.899	-0.949	65.556	-0.030	-0.030	0.000	0.000	0.000	0.000
285	A	352	ASN	0	-0.151	-0.081	68.253	0.001	0.001	0.000	0.000	0.000	0.000
286	A	353	SER	0	-0.027	-0.002	65.183	0.000	0.000	0.000	0.000	0.000	0.000
287	A	354	ASP	-1	-0.857	-0.929	66.431	-0.034	-0.034	0.000	0.000	0.000	0.000
288	A	355	SER	0	-0.035	-0.025	63.252	-0.002	-0.002	0.000	0.000	0.000	0.000
289	A	356	ASP	-1	-0.840	-0.907	58.467	-0.040	-0.040	0.000	0.000	0.000	0.000
290	A	357	TYR	0	0.055	0.026	56.219	0.001	0.001	0.000	0.000	0.000	0.000
291	A	358	ASP	-1	-0.873	-0.945	58.556	-0.036	-0.036	0.000	0.000	0.000	0.000
292	A	359	ARG	1	0.889	0.926	60.899	0.037	0.037	0.000	0.000	0.000	0.000
293	A	360	GLU	-1	-0.917	-0.954	54.140	-0.047	-0.047	0.000	0.000	0.000	0.000
294	A	361	LYS	1	0.791	0.900	56.808	0.038	0.038	0.000	0.000	0.000	0.000
295	A	362	LEU	0	-0.051	-0.015	57.778	0.001	0.001	0.000	0.000	0.000	0.000
296	A	363	GLN	0	0.046	0.009	57.320	0.003	0.003	0.000	0.000	0.000	0.000
297	A	364	GLU	-1	-0.865	-0.910	53.442	-0.040	-0.040	0.000	0.000	0.000	0.000
298	A	365	ARG	1	0.701	0.803	56.285	0.030	0.030	0.000	0.000	0.000	0.000
299	A	366	LEU	0	-0.033	-0.011	59.226	0.002	0.002	0.000	0.000	0.000	0.000
300	A	367	ALA	0	0.021	0.008	55.311	0.001	0.001	0.000	0.000	0.000	0.000
301	A	368	LYS	1	0.779	0.876	53.398	0.037	0.037	0.000	0.000	0.000	0.000
302	A	369	LEU	0	-0.025	-0.014	57.230	0.001	0.001	0.000	0.000	0.000	0.000
303	A	370	ALA	0	-0.063	-0.033	60.057	0.001	0.001	0.000	0.000	0.000	0.000
304	A	371	GLY	0	-0.004	0.018	56.424	0.000	0.000	0.000	0.000	0.000	0.000
305	A	372	GLY	0	-0.003	0.011	56.959	0.001	0.001	0.000	0.000	0.000	0.000
306	A	373	VAL	0	-0.061	-0.042	52.473	-0.002	-0.002	0.000	0.000	0.000	0.000
307	A	374	ALA	0	0.042	0.037	51.318	0.002	0.002	0.000	0.000	0.000	0.000
308	A	375	VAL	0	-0.031	-0.028	50.905	-0.001	-0.001	0.000	0.000	0.000	0.000
309	A	376	ILE	0	0.027	0.020	46.692	0.002	0.002	0.000	0.000	0.000	0.000
310	A	377	LYS	1	0.772	0.864	49.056	0.010	0.010	0.000	0.000	0.000	0.000
311	A	378	ALA	0	0.053	0.013	45.388	0.001	0.001	0.000	0.000	0.000	0.000
312	A	379	GLY	0	-0.002	0.011	47.478	0.001	0.001	0.000	0.000	0.000	0.000
313	A	380	ALA	0	-0.041	-0.022	44.616	0.000	0.000	0.000	0.000	0.000	0.000
314	A	381	ALA	0	-0.039	-0.029	45.554	0.000	0.000	0.000	0.000	0.000	0.000
315	A	382	THR	0	-0.038	-0.015	41.957	0.002	0.002	0.000	0.000	0.000	0.000
316	A	383	GLU	-1	-0.869	-0.944	42.404	0.011	0.011	0.000	0.000	0.000	0.000
317	A	384	VAL	0	-0.005	-0.004	36.470	-0.002	-0.002	0.000	0.000	0.000	0.000
318	A	385	GLU	-1	-0.841	-0.921	38.868	0.009	0.009	0.000	0.000	0.000	0.000
319	A	386	LEU	0	-0.021	-0.010	40.608	-0.003	-0.003	0.000	0.000	0.000	0.000
320	A	387	LYS	1	0.847	0.925	39.526	0.002	0.002	0.000	0.000	0.000	0.000
321	A	388	GLU	-1	-0.846	-0.913	34.258	-0.010	-0.010	0.000	0.000	0.000	0.000
322	A	389	ARG	1	0.803	0.902	38.183	-0.002	-0.002	0.000	0.000	0.000	0.000
323	A	390	LYS	1	0.842	0.914	40.953	0.015	0.015	0.000	0.000	0.000	0.000
324	A	391	HIS	0	-0.023	-0.027	36.675	-0.005	-0.005	0.000	0.000	0.000	0.000
325	A	392	ARG	1	0.883	0.935	35.281	-0.001	-0.001	0.000	0.000	0.000	0.000
326	A	393	ILE	0	-0.004	0.005	38.502	-0.003	-0.003	0.000	0.000	0.000	0.000
327	A	394	GLU	-1	-0.760	-0.868	40.163	-0.027	-0.027	0.000	0.000	0.000	0.000
328	A	395	ASP	-1	-0.845	-0.924	34.616	-0.053	-0.053	0.000	0.000	0.000	0.000
329	A	396	ALA	0	0.012	0.019	37.767	-0.005	-0.005	0.000	0.000	0.000	0.000
330	A	397	VAL	0	-0.001	0.005	39.522	-0.002	-0.002	0.000	0.000	0.000	0.000
331	A	398	ARG	1	0.843	0.911	33.296	0.058	0.058	0.000	0.000	0.000	0.000
332	A	399	ASN	0	-0.060	-0.044	34.739	-0.008	-0.008	0.000	0.000	0.000	0.000
333	A	400	ALA	0	0.037	0.019	38.133	-0.003	-0.003	0.000	0.000	0.000	0.000
334	A	401	LYS	1	0.800	0.891	41.570	0.038	0.038	0.000	0.000	0.000	0.000
335	A	402	ALA	0	0.011	-0.001	37.440	-0.002	-0.002	0.000	0.000	0.000	0.000
336	A	403	ALA	0	-0.047	-0.027	38.943	-0.004	-0.004	0.000	0.000	0.000	0.000
337	A	404	VAL	0	-0.013	0.003	40.046	-0.001	-0.001	0.000	0.000	0.000	0.000
338	A	405	GLU	-1	-0.872	-0.925	41.234	-0.066	-0.066	0.000	0.000	0.000	0.000
339	A	406	GLU	-1	-0.796	-0.886	37.602	-0.092	-0.092	0.000	0.000	0.000	0.000
340	A	407	GLY	0	0.068	0.047	40.096	-0.003	-0.003	0.000	0.000	0.000	0.000
341	A	408	ILE	0	-0.051	-0.026	36.337	-0.004	-0.004	0.000	0.000	0.000	0.000
342	A	409	VAL	0	-0.014	-0.011	32.179	-0.001	-0.001	0.000	0.000	0.000	0.000
343	A	410	ALA	0	0.013	0.014	31.631	0.004	0.004	0.000	0.000	0.000	0.000
344	A	411	GLY	0	0.100	0.068	29.839	-0.011	-0.011	0.000	0.000	0.000	0.000
345	A	412	GLY	0	0.018	-0.001	25.993	-0.003	-0.003	0.000	0.000	0.000	0.000
346	A	413	GLY	0	-0.034	-0.029	23.921	-0.008	-0.008	0.000	0.000	0.000	0.000
347	A	414	VAL	0	-0.021	-0.006	24.911	-0.017	-0.017	0.000	0.000	0.000	0.000
348	A	415	THR	0	0.012	-0.022	26.587	-0.008	-0.008	0.000	0.000	0.000	0.000
349	A	416	LEU	0	-0.020	-0.008	24.735	-0.004	-0.004	0.000	0.000	0.000	0.000
350	A	417	LEU	0	0.020	0.008	22.059	-0.011	-0.011	0.000	0.000	0.000	0.000
351	A	418	GLN	0	0.003	-0.014	24.689	0.000	0.000	0.000	0.000	0.000	0.000
352	A	419	ALA	0	0.027	0.030	28.170	0.006	0.006	0.000	0.000	0.000	0.000
353	A	420	ALA	0	0.016	0.020	24.924	0.000	0.000	0.000	0.000	0.000	0.000
354	A	421	PRO	0	0.011	-0.008	26.903	-0.005	-0.005	0.000	0.000	0.000	0.000
355	A	422	THR	0	-0.019	-0.012	28.998	0.008	0.008	0.000	0.000	0.000	0.000
356	A	423	LEU	0	-0.061	-0.024	26.769	0.005	0.005	0.000	0.000	0.000	0.000
357	A	424	ASP	-1	-0.891	-0.947	28.867	-0.198	-0.198	0.000	0.000	0.000	0.000
358	A	425	GLU	-1	-0.894	-0.937	31.669	-0.106	-0.106	0.000	0.000	0.000	0.000
359	A	426	LEU	0	-0.057	-0.021	31.416	0.007	0.007	0.000	0.000	0.000	0.000
360	A	427	LYS	1	0.916	0.957	32.812	0.122	0.122	0.000	0.000	0.000	0.000
361	A	428	LEU	0	0.044	0.025	30.869	0.002	0.002	0.000	0.000	0.000	0.000
362	A	429	GLU	-1	-0.922	-0.966	32.198	-0.157	-0.157	0.000	0.000	0.000	0.000
363	A	430	GLY	0	0.004	-0.005	30.474	-0.003	-0.003	0.000	0.000	0.000	0.000
364	A	431	ASP	-1	-0.826	-0.926	27.305	-0.272	-0.272	0.000	0.000	0.000	0.000
365	A	432	GLU	-1	-0.808	-0.907	27.414	-0.206	-0.206	0.000	0.000	0.000	0.000
366	A	433	ALA	0	0.017	0.019	28.649	-0.005	-0.005	0.000	0.000	0.000	0.000
367	A	434	THR	0	-0.005	0.004	22.738	-0.006	-0.006	0.000	0.000	0.000	0.000
368	A	435	GLY	0	0.021	0.011	23.727	-0.026	-0.026	0.000	0.000	0.000	0.000
369	A	436	ALA	0	0.042	0.009	24.830	-0.010	-0.010	0.000	0.000	0.000	0.000
370	A	437	ASN	0	-0.043	-0.050	23.179	0.006	0.006	0.000	0.000	0.000	0.000
371	A	438	ILE	0	-0.003	0.008	19.746	-0.023	-0.023	0.000	0.000	0.000	0.000
372	A	439	VAL	0	-0.013	-0.002	20.928	-0.017	-0.017	0.000	0.000	0.000	0.000
373	A	440	LYS	1	0.801	0.911	22.983	0.223	0.223	0.000	0.000	0.000	0.000
374	A	441	VAL	0	-0.003	0.010	16.490	0.005	0.005	0.000	0.000	0.000	0.000
375	A	442	ALA	0	-0.018	-0.021	18.716	-0.008	-0.008	0.000	0.000	0.000	0.000
376	A	443	LEU	0	-0.022	-0.013	19.749	0.011	0.011	0.000	0.000	0.000	0.000
377	A	444	GLU	-1	-0.761	-0.859	17.088	-0.343	-0.343	0.000	0.000	0.000	0.000
378	A	445	ALA	0	-0.015	0.002	16.624	0.007	0.007	0.000	0.000	0.000	0.000
379	A	446	PRO	0	-0.022	-0.023	17.533	0.012	0.012	0.000	0.000	0.000	0.000
380	A	447	LEU	0	0.060	0.043	19.794	0.020	0.020	0.000	0.000	0.000	0.000
381	A	448	LYS	1	0.780	0.874	14.215	0.393	0.393	0.000	0.000	0.000	0.000
382	A	449	GLN	0	-0.018	-0.002	13.137	0.063	0.063	0.000	0.000	0.000	0.000
383	A	450	ILE	0	0.037	0.020	16.297	0.043	0.043	0.000	0.000	0.000	0.000
384	A	451	ALA	0	-0.008	-0.005	17.170	0.034	0.034	0.000	0.000	0.000	0.000
385	A	452	PHE	0	-0.018	-0.007	10.014	0.033	0.033	0.000	0.000	0.000	0.000
386	A	453	ASN	0	-0.079	-0.055	15.085	0.046	0.046	0.000	0.000	0.000	0.000
387	A	454	SER	0	-0.002	0.011	17.221	0.024	0.024	0.000	0.000	0.000	0.000
388	A	455	GLY	0	-0.033	-0.005	16.005	0.019	0.019	0.000	0.000	0.000	0.000
389	A	456	LEU	0	-0.063	-0.031	17.059	0.025	0.025	0.000	0.000	0.000	0.000
390	A	457	GLU	-1	-0.815	-0.910	12.887	-0.220	-0.220	0.000	0.000	0.000	0.000
391	A	458	PRO	0	0.034	0.009	12.548	-0.014	-0.014	0.000	0.000	0.000	0.000
392	A	459	GLY	0	-0.007	-0.011	14.257	-0.018	-0.018	0.000	0.000	0.000	0.000
393	A	460	VAL	0	-0.027	-0.019	15.698	0.014	0.014	0.000	0.000	0.000	0.000
394	A	461	VAL	0	-0.020	-0.004	18.199	0.009	0.009	0.000	0.000	0.000	0.000
395	A	462	ALA	0	0.012	0.012	18.343	0.006	0.006	0.000	0.000	0.000	0.000
396	A	463	GLU	-1	-0.798	-0.901	19.804	-0.177	-0.177	0.000	0.000	0.000	0.000
397	A	464	LYS	1	0.827	0.935	21.721	0.043	0.043	0.000	0.000	0.000	0.000
398	A	465	VAL	0	-0.005	-0.006	23.447	0.011	0.011	0.000	0.000	0.000	0.000
399	A	466	ARG	1	0.804	0.893	23.020	0.170	0.170	0.000	0.000	0.000	0.000
400	A	467	ASN	0	-0.096	-0.037	24.741	0.003	0.003	0.000	0.000	0.000	0.000
401	A	468	LEU	0	-0.020	0.002	27.407	0.015	0.015	0.000	0.000	0.000	0.000
402	A	469	PRO	0	-0.003	-0.011	29.922	-0.007	-0.007	0.000	0.000	0.000	0.000
403	A	470	ALA	0	0.013	0.013	31.896	-0.002	-0.002	0.000	0.000	0.000	0.000
404	A	471	GLY	0	0.025	0.018	31.739	0.005	0.005	0.000	0.000	0.000	0.000
405	A	472	HIS	0	-0.096	-0.056	31.505	0.009	0.009	0.000	0.000	0.000	0.000
406	A	473	GLY	0	0.027	-0.003	27.526	-0.012	-0.012	0.000	0.000	0.000	0.000
407	A	474	LEU	0	-0.036	-0.016	22.134	0.010	0.010	0.000	0.000	0.000	0.000
408	A	475	ASN	0	0.066	0.026	26.089	-0.008	-0.008	0.000	0.000	0.000	0.000
409	A	476	ALA	0	-0.011	-0.020	23.934	0.011	0.011	0.000	0.000	0.000	0.000
410	A	477	GLN	0	-0.017	0.001	25.512	0.005	0.005	0.000	0.000	0.000	0.000
411	A	478	THR	0	-0.024	-0.012	28.433	0.008	0.008	0.000	0.000	0.000	0.000
412	A	479	GLY	0	-0.018	0.000	26.086	0.009	0.009	0.000	0.000	0.000	0.000
413	A	480	VAL	0	-0.041	-0.019	27.069	-0.001	-0.001	0.000	0.000	0.000	0.000
414	A	481	TYR	0	0.023	-0.005	23.028	-0.011	-0.011	0.000	0.000	0.000	0.000
415	A	482	GLU	-1	-0.833	-0.916	29.543	-0.012	-0.012	0.000	0.000	0.000	0.000
416	A	483	ASP	-1	-0.814	-0.918	31.794	-0.059	-0.059	0.000	0.000	0.000	0.000
417	A	484	LEU	0	0.001	0.001	28.033	0.005	0.005	0.000	0.000	0.000	0.000
418	A	485	LEU	0	-0.005	0.004	32.764	0.002	0.002	0.000	0.000	0.000	0.000
419	A	486	ALA	0	-0.032	-0.016	35.990	0.004	0.004	0.000	0.000	0.000	0.000
420	A	487	ALA	0	-0.046	-0.019	33.789	0.004	0.004	0.000	0.000	0.000	0.000
421	A	488	GLY	0	0.007	0.006	35.305	0.004	0.004	0.000	0.000	0.000	0.000
422	A	489	VAL	0	-0.043	-0.009	29.210	-0.001	-0.001	0.000	0.000	0.000	0.000
423	A	490	ALA	0	-0.018	-0.015	31.970	-0.008	-0.008	0.000	0.000	0.000	0.000
424	A	491	ASP	-1	-0.858	-0.929	29.350	-0.086	-0.086	0.000	0.000	0.000	0.000
425	A	492	PRO	0	0.025	0.008	32.714	-0.002	-0.002	0.000	0.000	0.000	0.000
426	A	493	VAL	0	-0.015	-0.010	33.659	-0.009	-0.009	0.000	0.000	0.000	0.000
427	A	494	LYS	1	0.823	0.913	33.837	0.066	0.066	0.000	0.000	0.000	0.000
428	A	495	VAL	0	0.005	0.014	30.012	-0.008	-0.008	0.000	0.000	0.000	0.000
429	A	496	THR	0	-0.012	-0.001	28.776	-0.013	-0.013	0.000	0.000	0.000	0.000
430	A	497	ARG	1	0.819	0.881	29.306	0.091	0.091	0.000	0.000	0.000	0.000
431	A	498	SER	0	-0.033	-0.026	31.136	-0.008	-0.008	0.000	0.000	0.000	0.000
432	A	499	ALA	0	-0.016	-0.013	26.237	-0.011	-0.011	0.000	0.000	0.000	0.000
433	A	500	LEU	0	0.020	-0.001	26.059	-0.020	-0.020	0.000	0.000	0.000	0.000
434	A	501	GLN	0	0.045	0.033	27.205	-0.010	-0.010	0.000	0.000	0.000	0.000
435	A	502	ASN	0	-0.016	-0.013	27.682	-0.001	-0.001	0.000	0.000	0.000	0.000
436	A	503	ALA	0	-0.003	0.001	23.118	-0.010	-0.010	0.000	0.000	0.000	0.000
437	A	504	ALA	0	0.024	0.009	24.240	-0.024	-0.024	0.000	0.000	0.000	0.000
438	A	505	SER	0	-0.013	0.000	26.456	-0.003	-0.003	0.000	0.000	0.000	0.000
439	A	506	ILE	0	-0.042	-0.016	22.298	-0.002	-0.002	0.000	0.000	0.000	0.000
440	A	507	ALA	0	0.020	-0.005	22.523	-0.013	-0.013	0.000	0.000	0.000	0.000
441	A	508	GLY	0	0.036	0.006	23.466	-0.011	-0.011	0.000	0.000	0.000	0.000
442	A	509	LEU	0	-0.031	0.003	25.629	0.012	0.012	0.000	0.000	0.000	0.000
443	A	510	PHE	0	0.000	-0.020	19.223	0.001	0.001	0.000	0.000	0.000	0.000
444	A	511	LEU	0	-0.009	0.024	21.430	-0.027	-0.027	0.000	0.000	0.000	0.000
445	A	512	THR	0	-0.080	-0.052	24.612	0.026	0.026	0.000	0.000	0.000	0.000
446	A	513	THR	0	-0.015	0.008	25.202	0.002	0.002	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:60:LEU)