FMO DATABASE

FMODB ID: 39NJL

Calculation Name: 5KH1-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5KH1

Chain ID: A

ChEMBL ID:

UniProt ID: Q83R64

Base Structure: X-ray

Registration Date: 2023-06-21

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

DOI:

IFIE MAP

IFIE Diagram

Modeling method

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

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	554
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-10216508.950708
FMO2-HF: Nuclear repulsion	9997217.973015
FMO2-HF: Total energy	-219290.977693
FMO2-MP2: Total energy	-219936.239785

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(A:22:THR)

Summations of interaction energy for fragment #1(A:22:THR)

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.
-3.491	-0.274	0.638	-1.589	-2.265	-0.001

Interaction energy analysis for fragmet #1(A:22:THR)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.018 / q_NPA : -0.009

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	24	ARG	1	0.963	0.982	3.333	-3.077	-0.631	0.065	-1.265	-1.246	0.002
4	A	25	ALA	0	0.062	0.030	4.764	0.433	0.553	-0.001	-0.007	-0.111	0.000
5	A	26	TYR	0	0.027	0.003	6.043	-0.013	-0.013	0.000	0.000	0.000	0.000
6	A	27	GLU	-1	-0.860	-0.947	7.196	-1.112	-1.112	0.000	0.000	0.000	0.000
7	A	28	ASN	0	-0.033	-0.027	2.819	-0.466	0.157	0.575	-0.317	-0.881	-0.003
8	A	29	TYR	0	0.012	0.012	6.274	-0.119	-0.119	0.000	0.000	0.000	0.000
9	A	30	LEU	0	0.033	0.035	8.850	0.102	0.102	0.000	0.000	0.000	0.000
10	A	31	THR	0	0.025	0.005	7.931	0.063	0.063	0.000	0.000	0.000	0.000
11	A	32	HIS	1	0.939	0.986	4.786	2.710	2.738	-0.001	0.000	-0.027	0.000
12	A	33	TRP	0	0.028	0.008	10.315	0.146	0.146	0.000	0.000	0.000	0.000
13	A	34	THR	0	-0.080	-0.048	13.433	0.105	0.105	0.000	0.000	0.000	0.000
14	A	35	GLU	-1	-0.930	-0.977	11.267	-0.920	-0.920	0.000	0.000	0.000	0.000
15	A	36	TRP	0	-0.007	0.006	14.819	0.068	0.068	0.000	0.000	0.000	0.000
16	A	37	LYS	1	0.922	0.971	16.358	0.444	0.444	0.000	0.000	0.000	0.000
17	A	38	ASN	0	-0.041	-0.025	17.123	0.039	0.039	0.000	0.000	0.000	0.000
18	A	39	ASN	0	-0.023	-0.004	17.374	0.064	0.064	0.000	0.000	0.000	0.000
19	A	40	ARG	1	0.943	0.977	20.038	0.232	0.232	0.000	0.000	0.000	0.000
20	A	41	ILE	0	0.017	0.024	22.961	-0.002	-0.002	0.000	0.000	0.000	0.000
21	A	42	GLN	0	-0.135	-0.096	24.803	0.020	0.020	0.000	0.000	0.000	0.000
22	A	43	GLU	-1	-0.951	-0.992	27.948	-0.147	-0.147	0.000	0.000	0.000	0.000
23	A	44	GLU	-1	-0.881	-0.939	29.033	-0.180	-0.180	0.000	0.000	0.000	0.000
24	A	45	GLN	0	0.027	-0.012	26.801	-0.025	-0.025	0.000	0.000	0.000	0.000
25	A	46	ARG	1	0.754	0.914	19.880	0.327	0.327	0.000	0.000	0.000	0.000
26	A	47	ASP	-1	-0.891	-0.974	21.698	-0.295	-0.295	0.000	0.000	0.000	0.000
27	A	48	ILE	0	0.084	0.060	22.519	-0.019	-0.019	0.000	0.000	0.000	0.000
28	A	49	ALA	0	0.048	0.018	20.529	0.000	0.000	0.000	0.000	0.000	0.000
29	A	50	PHE	0	-0.035	-0.008	15.666	-0.026	-0.026	0.000	0.000	0.000	0.000
30	A	51	GLN	0	0.005	0.003	19.379	-0.009	-0.009	0.000	0.000	0.000	0.000
31	A	52	ARG	1	0.970	0.984	21.738	0.211	0.211	0.000	0.000	0.000	0.000
32	A	53	LEU	0	-0.031	-0.018	14.781	0.009	0.009	0.000	0.000	0.000	0.000
33	A	54	VAL	0	-0.003	0.001	17.298	-0.023	-0.023	0.000	0.000	0.000	0.000
34	A	55	SER	0	-0.005	0.016	18.409	0.005	0.005	0.000	0.000	0.000	0.000
35	A	56	CYS	0	-0.010	0.005	19.138	0.011	0.011	0.000	0.000	0.000	0.000
36	A	57	LEU	0	-0.022	-0.017	12.891	-0.012	-0.012	0.000	0.000	0.000	0.000
37	A	58	GLN	0	-0.054	-0.035	17.211	0.007	0.007	0.000	0.000	0.000	0.000
38	A	59	ASN	0	-0.005	-0.015	19.401	0.009	0.009	0.000	0.000	0.000	0.000
39	A	60	GLN	0	-0.165	-0.073	18.557	0.012	0.012	0.000	0.000	0.000	0.000
40	A	61	GLU	-1	-0.883	-0.928	20.370	-0.192	-0.192	0.000	0.000	0.000	0.000
41	A	62	THR	0	-0.014	0.000	20.915	-0.016	-0.016	0.000	0.000	0.000	0.000
42	A	63	ASN	0	-0.058	-0.040	21.235	-0.009	-0.009	0.000	0.000	0.000	0.000
43	A	64	LEU	0	0.062	0.034	18.750	-0.007	-0.007	0.000	0.000	0.000	0.000
44	A	65	ASP	-1	-0.814	-0.908	23.271	-0.178	-0.178	0.000	0.000	0.000	0.000
45	A	66	LEU	0	-0.097	-0.083	20.219	-0.018	-0.018	0.000	0.000	0.000	0.000
46	A	67	SER	0	0.002	0.002	24.853	-0.008	-0.008	0.000	0.000	0.000	0.000
47	A	68	GLU	-1	-0.990	-0.979	27.224	-0.151	-0.151	0.000	0.000	0.000	0.000
48	A	69	LEU	0	-0.014	0.015	23.960	0.003	0.003	0.000	0.000	0.000	0.000
49	A	70	GLY	0	0.044	0.012	26.265	-0.012	-0.012	0.000	0.000	0.000	0.000
50	A	71	LEU	0	-0.023	0.004	21.464	-0.013	-0.013	0.000	0.000	0.000	0.000
51	A	72	THR	0	0.058	0.014	22.002	-0.009	-0.009	0.000	0.000	0.000	0.000
52	A	73	THR	0	0.003	-0.005	18.409	0.008	0.008	0.000	0.000	0.000	0.000
53	A	74	LEU	0	0.067	0.020	17.429	0.007	0.007	0.000	0.000	0.000	0.000
54	A	75	PRO	0	-0.022	0.008	13.746	-0.035	-0.035	0.000	0.000	0.000	0.000
55	A	76	GLU	-1	-0.916	-0.957	7.334	-1.917	-1.917	0.000	0.000	0.000	0.000
56	A	77	ILE	0	0.034	0.011	11.691	0.040	0.040	0.000	0.000	0.000	0.000
57	A	78	PRO	0	-0.003	0.008	11.790	-0.082	-0.082	0.000	0.000	0.000	0.000
58	A	79	PRO	0	-0.010	-0.017	11.207	0.080	0.080	0.000	0.000	0.000	0.000
59	A	80	GLY	0	-0.026	-0.014	13.701	0.067	0.067	0.000	0.000	0.000	0.000
60	A	81	ILE	0	0.047	0.035	16.891	0.026	0.026	0.000	0.000	0.000	0.000
61	A	82	LYS	1	0.908	0.976	18.826	0.134	0.134	0.000	0.000	0.000	0.000
62	A	83	SER	0	-0.023	-0.016	22.267	0.025	0.025	0.000	0.000	0.000	0.000
63	A	84	ILE	0	0.028	0.016	18.444	-0.024	-0.024	0.000	0.000	0.000	0.000
64	A	85	ASN	0	-0.027	-0.001	22.766	0.018	0.018	0.000	0.000	0.000	0.000
65	A	86	ILE	0	0.047	0.026	21.562	-0.010	-0.010	0.000	0.000	0.000	0.000
66	A	87	SER	0	0.027	0.010	24.867	0.010	0.010	0.000	0.000	0.000	0.000
67	A	88	LYS	1	0.936	0.946	28.144	0.092	0.092	0.000	0.000	0.000	0.000
68	A	89	ASN	0	0.114	0.069	24.985	0.004	0.004	0.000	0.000	0.000	0.000
69	A	90	ASN	0	-0.108	-0.042	27.696	0.016	0.016	0.000	0.000	0.000	0.000
70	A	91	LEU	0	-0.012	0.000	21.070	-0.015	-0.015	0.000	0.000	0.000	0.000
71	A	92	SER	0	0.025	0.020	23.354	0.007	0.007	0.000	0.000	0.000	0.000
72	A	93	LEU	0	0.034	-0.011	19.790	0.017	0.017	0.000	0.000	0.000	0.000
73	A	94	ILE	0	0.007	0.010	18.847	-0.028	-0.028	0.000	0.000	0.000	0.000
74	A	95	SER	0	-0.018	0.006	14.215	0.038	0.038	0.000	0.000	0.000	0.000
75	A	96	PRO	0	0.005	-0.021	11.142	0.044	0.044	0.000	0.000	0.000	0.000
76	A	97	LEU	0	0.045	0.027	14.276	-0.068	-0.068	0.000	0.000	0.000	0.000
77	A	98	PRO	0	-0.020	0.010	14.850	0.028	0.028	0.000	0.000	0.000	0.000
78	A	99	ALA	0	0.069	-0.007	15.812	0.029	0.029	0.000	0.000	0.000	0.000
79	A	100	SER	0	-0.116	-0.088	17.495	0.005	0.005	0.000	0.000	0.000	0.000
80	A	101	LEU	0	0.030	0.027	19.383	-0.001	-0.001	0.000	0.000	0.000	0.000
81	A	102	THR	0	-0.056	-0.061	21.096	0.021	0.021	0.000	0.000	0.000	0.000
82	A	103	GLN	0	0.048	0.016	24.930	0.010	0.010	0.000	0.000	0.000	0.000
83	A	104	LEU	0	-0.006	0.000	22.573	-0.020	-0.020	0.000	0.000	0.000	0.000
84	A	105	ASN	0	0.130	0.137	25.385	0.019	0.019	0.000	0.000	0.000	0.000
85	A	106	VAL	0	-0.015	-0.019	23.879	-0.017	-0.017	0.000	0.000	0.000	0.000
86	A	107	SER	0	-0.083	-0.128	26.590	-0.002	-0.002	0.000	0.000	0.000	0.000
87	A	108	TYR	0	0.013	0.010	30.262	-0.002	-0.002	0.000	0.000	0.000	0.000
88	A	109	ASN	0	-0.038	0.022	25.969	0.000	0.000	0.000	0.000	0.000	0.000
89	A	110	ARG	1	0.940	0.939	28.760	0.116	0.116	0.000	0.000	0.000	0.000
90	A	111	LEU	0	-0.001	0.035	23.347	-0.010	-0.010	0.000	0.000	0.000	0.000
91	A	112	ILE	0	0.003	-0.006	25.996	0.011	0.011	0.000	0.000	0.000	0.000
92	A	113	GLU	-1	-0.949	-0.971	21.098	-0.008	-0.008	0.000	0.000	0.000	0.000
93	A	114	LEU	0	0.038	0.005	23.459	-0.020	-0.020	0.000	0.000	0.000	0.000
94	A	115	PRO	0	0.013	0.023	18.652	0.019	0.019	0.000	0.000	0.000	0.000
95	A	116	ALA	0	0.004	-0.010	18.249	0.007	0.007	0.000	0.000	0.000	0.000
96	A	117	LEU	0	0.007	0.008	19.362	-0.023	-0.023	0.000	0.000	0.000	0.000
97	A	118	PRO	0	-0.036	0.008	19.489	0.027	0.027	0.000	0.000	0.000	0.000
98	A	119	GLN	0	0.014	-0.015	21.247	-0.007	-0.007	0.000	0.000	0.000	0.000
99	A	120	GLY	0	0.023	0.007	23.451	-0.001	-0.001	0.000	0.000	0.000	0.000
100	A	121	LEU	0	-0.054	0.014	23.686	-0.013	-0.013	0.000	0.000	0.000	0.000
101	A	122	LYS	1	0.951	0.981	26.029	0.058	0.058	0.000	0.000	0.000	0.000
102	A	123	LEU	0	0.065	0.029	28.692	0.002	0.002	0.000	0.000	0.000	0.000
103	A	124	LEU	0	0.016	-0.004	26.006	-0.009	-0.009	0.000	0.000	0.000	0.000
104	A	125	ASN	0	0.024	0.018	28.443	0.005	0.005	0.000	0.000	0.000	0.000
105	A	126	ALA	0	0.033	0.011	27.989	-0.013	-0.013	0.000	0.000	0.000	0.000
106	A	127	SER	0	0.001	0.009	29.874	0.010	0.010	0.000	0.000	0.000	0.000
107	A	128	HIS	0	0.011	-0.001	32.309	-0.008	-0.008	0.000	0.000	0.000	0.000
108	A	129	ASN	0	-0.112	-0.057	28.728	-0.013	-0.013	0.000	0.000	0.000	0.000
109	A	130	GLN	0	0.009	-0.016	29.856	0.008	0.008	0.000	0.000	0.000	0.000
110	A	131	LEU	0	-0.019	0.009	26.464	0.007	0.007	0.000	0.000	0.000	0.000
111	A	132	ILE	0	0.025	-0.002	30.061	0.001	0.001	0.000	0.000	0.000	0.000
112	A	133	THR	0	-0.002	-0.006	28.034	0.004	0.004	0.000	0.000	0.000	0.000
113	A	134	LEU	0	0.050	0.024	28.463	-0.008	-0.008	0.000	0.000	0.000	0.000
114	A	135	PRO	0	-0.010	0.004	24.721	0.012	0.012	0.000	0.000	0.000	0.000
115	A	136	THR	0	-0.031	-0.054	25.576	0.001	0.001	0.000	0.000	0.000	0.000
116	A	137	LEU	0	0.040	0.045	26.026	0.000	0.000	0.000	0.000	0.000	0.000
117	A	138	PRO	0	-0.042	0.004	25.299	0.010	0.010	0.000	0.000	0.000	0.000
118	A	139	ILE	0	0.110	0.014	27.381	-0.007	-0.007	0.000	0.000	0.000	0.000
119	A	140	SER	0	-0.070	-0.043	27.751	-0.007	-0.007	0.000	0.000	0.000	0.000
120	A	141	LEU	0	-0.075	-0.023	28.934	-0.008	-0.008	0.000	0.000	0.000	0.000
121	A	142	LYS	1	0.868	0.934	30.363	0.029	0.029	0.000	0.000	0.000	0.000
122	A	143	GLU	-1	-0.915	-0.949	32.048	-0.048	-0.048	0.000	0.000	0.000	0.000
123	A	144	LEU	0	-0.011	-0.008	30.995	-0.002	-0.002	0.000	0.000	0.000	0.000
124	A	145	HIS	0	-0.024	-0.005	32.711	0.002	0.002	0.000	0.000	0.000	0.000
125	A	146	VAL	0	-0.076	-0.058	31.924	-0.006	-0.006	0.000	0.000	0.000	0.000
126	A	147	SER	0	0.021	0.030	34.502	0.002	0.002	0.000	0.000	0.000	0.000
127	A	148	ASN	0	0.070	0.021	36.296	0.003	0.003	0.000	0.000	0.000	0.000
128	A	149	ASN	0	-0.014	-0.038	32.405	-0.004	-0.004	0.000	0.000	0.000	0.000
129	A	150	GLN	0	0.029	0.004	34.337	-0.001	-0.001	0.000	0.000	0.000	0.000
130	A	151	LEU	0	-0.054	0.008	32.359	0.005	0.005	0.000	0.000	0.000	0.000
131	A	152	CYS	0	-0.024	-0.015	34.787	-0.001	-0.001	0.000	0.000	0.000	0.000
132	A	153	SER	0	-0.063	-0.031	33.751	0.004	0.004	0.000	0.000	0.000	0.000
133	A	154	LEU	0	0.010	0.018	33.985	-0.001	-0.001	0.000	0.000	0.000	0.000
134	A	155	PRO	0	-0.019	-0.002	30.378	0.005	0.005	0.000	0.000	0.000	0.000
135	A	156	VAL	0	0.008	-0.014	32.132	-0.003	-0.003	0.000	0.000	0.000	0.000
136	A	157	LEU	0	-0.010	0.003	32.343	-0.001	-0.001	0.000	0.000	0.000	0.000
137	A	158	PRO	0	-0.038	0.011	31.448	0.005	0.005	0.000	0.000	0.000	0.000
138	A	159	GLU	-1	-0.854	-0.962	33.806	0.025	0.025	0.000	0.000	0.000	0.000
139	A	160	LEU	0	-0.061	-0.045	32.561	-0.004	-0.004	0.000	0.000	0.000	0.000
140	A	161	LEU	0	-0.043	-0.006	33.264	-0.004	-0.004	0.000	0.000	0.000	0.000
141	A	162	GLU	-1	-0.869	-0.945	36.137	-0.016	-0.016	0.000	0.000	0.000	0.000
142	A	163	THR	0	0.013	-0.004	36.552	-0.002	-0.002	0.000	0.000	0.000	0.000
143	A	164	LEU	0	0.007	0.000	36.364	0.000	0.000	0.000	0.000	0.000	0.000
144	A	165	ASP	-1	-0.848	-0.910	37.223	-0.037	-0.037	0.000	0.000	0.000	0.000
145	A	166	VAL	0	-0.009	-0.030	36.777	-0.002	-0.002	0.000	0.000	0.000	0.000
146	A	167	SER	0	-0.024	0.002	38.463	0.003	0.003	0.000	0.000	0.000	0.000
147	A	168	CYS	0	-0.061	-0.023	39.570	-0.002	-0.002	0.000	0.000	0.000	0.000
148	A	169	ASN	0	-0.024	-0.005	37.335	-0.005	-0.005	0.000	0.000	0.000	0.000
149	A	170	GLY	0	0.015	0.012	39.598	0.003	0.003	0.000	0.000	0.000	0.000
150	A	171	LEU	0	0.017	0.004	37.570	0.002	0.002	0.000	0.000	0.000	0.000
151	A	172	ALA	0	0.043	0.015	41.282	0.000	0.000	0.000	0.000	0.000	0.000
152	A	173	VAL	0	-0.014	-0.013	39.463	0.001	0.001	0.000	0.000	0.000	0.000
153	A	174	LEU	0	0.047	0.012	40.235	-0.001	-0.001	0.000	0.000	0.000	0.000
154	A	175	PRO	0	-0.035	-0.009	37.262	0.002	0.002	0.000	0.000	0.000	0.000
155	A	176	PRO	0	0.010	-0.011	39.226	-0.002	-0.002	0.000	0.000	0.000	0.000
156	A	177	LEU	0	0.029	0.024	39.817	-0.001	-0.001	0.000	0.000	0.000	0.000
157	A	178	PRO	0	-0.055	0.005	37.534	0.003	0.003	0.000	0.000	0.000	0.000
158	A	179	PHE	0	0.012	-0.012	40.019	-0.001	-0.001	0.000	0.000	0.000	0.000
159	A	180	SER	0	-0.023	-0.060	39.555	-0.003	-0.003	0.000	0.000	0.000	0.000
160	A	181	LEU	0	-0.022	0.063	39.364	-0.003	-0.003	0.000	0.000	0.000	0.000
161	A	182	GLN	0	-0.001	-0.019	41.641	-0.001	-0.001	0.000	0.000	0.000	0.000
162	A	183	GLU	-1	-0.918	-0.955	41.618	-0.027	-0.027	0.000	0.000	0.000	0.000
163	A	184	ILE	0	0.008	0.000	41.484	0.001	0.001	0.000	0.000	0.000	0.000
164	A	185	SER	0	0.009	0.004	41.277	-0.001	-0.001	0.000	0.000	0.000	0.000
165	A	186	ALA	0	0.043	0.016	41.515	-0.001	-0.001	0.000	0.000	0.000	0.000
166	A	187	ILE	0	-0.012	0.006	43.292	0.001	0.001	0.000	0.000	0.000	0.000
167	A	188	GLY	0	0.045	0.031	43.749	-0.001	-0.001	0.000	0.000	0.000	0.000
168	A	189	ASN	0	-0.108	-0.034	41.305	0.003	0.003	0.000	0.000	0.000	0.000
169	A	190	LEU	0	0.041	0.005	43.181	0.000	0.000	0.000	0.000	0.000	0.000
170	A	191	LEU	0	-0.091	-0.026	44.066	0.002	0.002	0.000	0.000	0.000	0.000
171	A	192	SER	0	0.037	0.021	46.249	-0.001	-0.001	0.000	0.000	0.000	0.000
172	A	193	GLU	-1	-0.947	-0.979	48.594	0.010	0.010	0.000	0.000	0.000	0.000
173	A	194	LEU	0	-0.012	-0.008	47.348	0.000	0.000	0.000	0.000	0.000	0.000
174	A	195	PRO	0	-0.027	0.003	44.342	0.002	0.002	0.000	0.000	0.000	0.000
175	A	196	PRO	0	0.003	-0.003	47.545	-0.002	-0.002	0.000	0.000	0.000	0.000
176	A	197	LEU	0	0.015	-0.004	47.229	0.001	0.001	0.000	0.000	0.000	0.000
177	A	198	PRO	0	-0.030	-0.011	44.168	0.000	0.000	0.000	0.000	0.000	0.000
178	A	199	HIS	0	0.034	0.008	47.348	-0.002	-0.002	0.000	0.000	0.000	0.000
179	A	200	ASN	0	-0.078	-0.040	44.608	-0.002	-0.002	0.000	0.000	0.000	0.000
180	A	201	ILE	0	-0.017	0.009	44.865	-0.003	-0.003	0.000	0.000	0.000	0.000
181	A	202	HIS	0	-0.023	-0.018	45.266	0.002	0.002	0.000	0.000	0.000	0.000
182	A	203	SER	0	-0.008	-0.056	46.886	0.000	0.000	0.000	0.000	0.000	0.000
183	A	204	ILE	0	-0.001	-0.027	46.757	0.001	0.001	0.000	0.000	0.000	0.000
184	A	205	TRP	0	-0.058	-0.024	45.203	-0.001	-0.001	0.000	0.000	0.000	0.000
185	A	206	ALA	0	-0.015	-0.003	46.583	0.000	0.000	0.000	0.000	0.000	0.000
186	A	207	ILE	0	0.035	0.005	48.158	0.000	0.000	0.000	0.000	0.000	0.000
187	A	208	ASP	-1	-0.896	-0.940	48.093	-0.020	-0.020	0.000	0.000	0.000	0.000
188	A	209	ASN	0	0.001	-0.019	46.441	0.001	0.001	0.000	0.000	0.000	0.000
189	A	210	MET	0	-0.036	-0.023	49.328	-0.001	-0.001	0.000	0.000	0.000	0.000
190	A	211	LEU	0	0.011	0.005	50.256	0.001	0.001	0.000	0.000	0.000	0.000
191	A	212	THR	0	0.015	0.018	52.830	-0.001	-0.001	0.000	0.000	0.000	0.000
192	A	213	ASP	-1	-0.829	-0.934	54.533	0.000	0.000	0.000	0.000	0.000	0.000
193	A	214	ILE	0	-0.029	-0.004	54.077	0.000	0.000	0.000	0.000	0.000	0.000
194	A	215	PRO	0	0.006	0.011	50.731	0.001	0.001	0.000	0.000	0.000	0.000
195	A	216	TYR	0	-0.058	-0.057	52.809	0.001	0.001	0.000	0.000	0.000	0.000
196	A	217	LEU	0	-0.037	-0.008	53.021	0.000	0.000	0.000	0.000	0.000	0.000
197	A	218	PRO	0	0.027	0.012	50.740	0.000	0.000	0.000	0.000	0.000	0.000
198	A	219	GLU	-1	-0.868	-0.947	53.772	-0.001	-0.001	0.000	0.000	0.000	0.000
199	A	220	ASN	0	-0.127	-0.042	49.965	-0.001	-0.001	0.000	0.000	0.000	0.000
200	A	221	LEU	0	-0.061	-0.013	51.703	-0.002	-0.002	0.000	0.000	0.000	0.000
201	A	222	ARG	1	0.914	0.951	50.568	0.012	0.012	0.000	0.000	0.000	0.000
202	A	223	ASN	0	0.082	0.082	50.875	0.001	0.001	0.000	0.000	0.000	0.000
203	A	224	GLY	0	0.049	0.056	50.941	0.000	0.000	0.000	0.000	0.000	0.000
204	A	225	TYR	0	-0.041	-0.043	50.788	-0.001	-0.001	0.000	0.000	0.000	0.000
205	A	226	PHE	0	-0.002	-0.010	51.101	0.000	0.000	0.000	0.000	0.000	0.000
206	A	227	ASH	0	-0.046	-0.069	52.912	0.000	0.000	0.000	0.000	0.000	0.000
207	A	228	ILE	0	-0.055	0.010	50.540	-0.001	-0.001	0.000	0.000	0.000	0.000
208	A	229	ASN	0	0.047	0.061	53.805	0.002	0.002	0.000	0.000	0.000	0.000
209	A	230	GLN	0	-0.135	-0.104	55.326	0.002	0.002	0.000	0.000	0.000	0.000
210	A	231	ILE	0	0.051	0.030	55.517	0.001	0.001	0.000	0.000	0.000	0.000
211	A	232	SER	0	0.000	-0.009	58.157	0.000	0.000	0.000	0.000	0.000	0.000
212	A	233	HIS	0	-0.030	-0.010	60.155	0.000	0.000	0.000	0.000	0.000	0.000
213	A	234	ILE	0	0.051	0.026	60.903	0.000	0.000	0.000	0.000	0.000	0.000
214	A	235	PRO	0	0.054	0.042	58.599	0.001	0.001	0.000	0.000	0.000	0.000
215	A	236	GLU	-1	-0.864	-0.954	61.346	0.001	0.001	0.000	0.000	0.000	0.000
216	A	237	SER	0	-0.071	-0.058	59.938	0.000	0.000	0.000	0.000	0.000	0.000
217	A	238	ILE	0	0.032	0.017	59.474	0.000	0.000	0.000	0.000	0.000	0.000
218	A	239	LEU	0	-0.021	-0.005	61.150	-0.001	-0.001	0.000	0.000	0.000	0.000
219	A	240	ASN	0	-0.005	0.001	60.899	0.000	0.000	0.000	0.000	0.000	0.000
220	A	241	LEU	0	0.027	0.030	57.212	0.000	0.000	0.000	0.000	0.000	0.000
221	A	242	ARG	1	0.937	0.955	58.590	0.006	0.006	0.000	0.000	0.000	0.000
222	A	243	ASN	0	-0.009	-0.007	60.604	-0.001	-0.001	0.000	0.000	0.000	0.000
223	A	244	GLU	-1	-0.931	-0.954	58.468	-0.017	-0.017	0.000	0.000	0.000	0.000
224	A	245	CYS	0	-0.111	-0.054	56.480	0.000	0.000	0.000	0.000	0.000	0.000
225	A	246	SER	0	-0.024	-0.004	56.480	0.000	0.000	0.000	0.000	0.000	0.000
226	A	247	ILE	0	0.006	0.015	55.172	0.000	0.000	0.000	0.000	0.000	0.000
227	A	248	ASP	-1	-0.827	-0.855	55.563	-0.016	-0.016	0.000	0.000	0.000	0.000
228	A	249	ILE	0	0.030	0.008	56.536	0.000	0.000	0.000	0.000	0.000	0.000
229	A	250	SER	0	-0.060	-0.055	58.878	0.001	0.001	0.000	0.000	0.000	0.000
230	A	251	ASP	-1	-0.919	-0.980	57.085	-0.015	-0.015	0.000	0.000	0.000	0.000
231	A	252	ASN	0	0.083	0.042	56.690	0.001	0.001	0.000	0.000	0.000	0.000
232	A	253	PRO	0	-0.093	0.008	59.610	0.000	0.000	0.000	0.000	0.000	0.000
233	A	254	LEU	0	-0.008	-0.020	61.821	0.001	0.001	0.000	0.000	0.000	0.000
234	A	255	SER	0	0.090	0.067	65.267	-0.001	-0.001	0.000	0.000	0.000	0.000
235	A	256	SER	0	0.014	-0.008	68.777	0.000	0.000	0.000	0.000	0.000	0.000
236	A	257	HIS	0	-0.014	0.007	71.402	-0.001	-0.001	0.000	0.000	0.000	0.000
237	A	258	ALA	0	0.006	0.005	67.049	0.000	0.000	0.000	0.000	0.000	0.000
238	A	259	LEU	0	0.028	0.002	65.417	0.000	0.000	0.000	0.000	0.000	0.000
239	A	260	GLN	0	0.003	0.016	68.887	-0.001	-0.001	0.000	0.000	0.000	0.000
240	A	261	SER	0	-0.117	-0.114	70.853	0.000	0.000	0.000	0.000	0.000	0.000
241	A	262	LEU	0	0.003	0.008	64.718	0.000	0.000	0.000	0.000	0.000	0.000
242	A	263	GLN	0	0.024	0.007	69.490	0.000	0.000	0.000	0.000	0.000	0.000
243	A	264	ARG	1	0.943	0.967	71.269	0.004	0.004	0.000	0.000	0.000	0.000
244	A	265	LEU	0	-0.062	-0.029	69.149	0.000	0.000	0.000	0.000	0.000	0.000
245	A	266	THR	0	-0.060	-0.065	68.093	0.000	0.000	0.000	0.000	0.000	0.000
246	A	267	SER	0	-0.132	-0.071	70.628	0.000	0.000	0.000	0.000	0.000	0.000
247	A	268	SER	0	0.032	0.029	73.137	0.001	0.001	0.000	0.000	0.000	0.000
248	A	269	PRO	0	-0.103	-0.038	74.451	-0.001	-0.001	0.000	0.000	0.000	0.000
249	A	270	ASP	-1	-0.882	-0.961	73.478	-0.007	-0.007	0.000	0.000	0.000	0.000
250	A	271	TYR	0	-0.130	-0.054	65.044	0.000	0.000	0.000	0.000	0.000	0.000
251	A	272	HIS	0	0.032	0.065	66.011	0.000	0.000	0.000	0.000	0.000	0.000
252	A	273	GLY	0	0.033	0.015	65.684	0.001	0.001	0.000	0.000	0.000	0.000
253	A	274	PRO	0	-0.045	-0.006	60.378	-0.001	-0.001	0.000	0.000	0.000	0.000
254	A	275	GLN	0	0.012	0.014	61.749	0.001	0.001	0.000	0.000	0.000	0.000
255	A	276	ILE	0	-0.003	-0.012	60.796	0.000	0.000	0.000	0.000	0.000	0.000
256	A	277	TYR	0	-0.033	-0.023	58.319	-0.001	-0.001	0.000	0.000	0.000	0.000
257	A	278	PHE	0	0.061	0.009	60.884	0.001	0.001	0.000	0.000	0.000	0.000
258	A	279	SER	0	0.042	0.027	62.629	-0.001	-0.001	0.000	0.000	0.000	0.000
259	A	280	MET	0	-0.102	-0.029	64.406	0.000	0.000	0.000	0.000	0.000	0.000
260	A	281	SER	0	0.011	-0.009	66.102	0.001	0.001	0.000	0.000	0.000	0.000
261	A	282	ASP	-1	-0.887	-0.939	67.023	-0.008	-0.008	0.000	0.000	0.000	0.000
262	A	283	GLY	0	-0.033	-0.024	69.722	0.000	0.000	0.000	0.000	0.000	0.000
263	A	284	GLN	0	-0.056	-0.043	72.199	0.001	0.001	0.000	0.000	0.000	0.000
264	A	285	GLN	0	-0.012	0.001	74.231	0.001	0.001	0.000	0.000	0.000	0.000
265	A	286	ASN	0	0.128	0.037	73.415	0.000	0.000	0.000	0.000	0.000	0.000
266	A	287	THR	0	0.014	0.014	74.781	0.000	0.000	0.000	0.000	0.000	0.000
267	A	288	LEU	0	-0.060	0.000	77.520	0.000	0.000	0.000	0.000	0.000	0.000
268	A	289	HIS	0	0.031	-0.016	79.736	0.000	0.000	0.000	0.000	0.000	0.000
269	A	290	ARG	1	0.893	0.939	83.053	0.005	0.005	0.000	0.000	0.000	0.000
270	A	291	PRO	0	-0.007	0.031	78.696	0.000	0.000	0.000	0.000	0.000	0.000
271	A	292	LEU	0	-0.037	-0.023	76.189	-0.001	-0.001	0.000	0.000	0.000	0.000
272	A	293	ALA	0	0.019	0.006	80.557	0.000	0.000	0.000	0.000	0.000	0.000
273	A	294	ASP	-1	-0.909	-0.922	75.830	-0.006	-0.006	0.000	0.000	0.000	0.000
274	A	295	ALA	0	0.044	0.007	79.080	0.000	0.000	0.000	0.000	0.000	0.000
275	A	296	VAL	0	-0.106	-0.046	79.185	0.000	0.000	0.000	0.000	0.000	0.000
276	A	297	THR	0	0.078	0.036	74.678	0.000	0.000	0.000	0.000	0.000	0.000
277	A	298	ALA	0	-0.025	-0.003	74.340	0.001	0.001	0.000	0.000	0.000	0.000
278	A	299	TRP	0	0.002	0.009	71.793	0.000	0.000	0.000	0.000	0.000	0.000
279	A	300	PHE	0	0.019	-0.028	72.096	0.001	0.001	0.000	0.000	0.000	0.000
280	A	301	PRO	0	-0.034	-0.023	71.591	0.000	0.000	0.000	0.000	0.000	0.000
281	A	302	GLU	-1	-0.913	-0.946	65.950	0.000	0.000	0.000	0.000	0.000	0.000
282	A	303	ASN	0	0.058	0.030	67.964	0.000	0.000	0.000	0.000	0.000	0.000
283	A	304	LYS	1	0.855	0.935	70.288	-0.002	-0.002	0.000	0.000	0.000	0.000
284	A	305	GLN	0	0.110	0.035	72.090	0.001	0.001	0.000	0.000	0.000	0.000
285	A	306	SER	0	-0.095	-0.062	75.525	0.000	0.000	0.000	0.000	0.000	0.000
286	A	307	ASP	-1	-0.862	-0.925	77.163	0.000	0.000	0.000	0.000	0.000	0.000
287	A	308	VAL	0	0.007	0.012	77.327	0.000	0.000	0.000	0.000	0.000	0.000
288	A	309	SER	0	-0.024	-0.024	78.311	0.000	0.000	0.000	0.000	0.000	0.000
289	A	310	GLN	0	-0.006	0.004	81.062	-0.001	-0.001	0.000	0.000	0.000	0.000
290	A	311	ILE	0	-0.042	-0.017	81.702	0.000	0.000	0.000	0.000	0.000	0.000
291	A	312	TRP	0	0.047	-0.013	82.902	0.000	0.000	0.000	0.000	0.000	0.000
292	A	313	HIS	0	-0.028	-0.001	84.976	0.000	0.000	0.000	0.000	0.000	0.000
293	A	314	ALA	0	-0.035	-0.014	86.113	0.000	0.000	0.000	0.000	0.000	0.000
294	A	315	PHE	0	-0.039	-0.012	87.468	0.000	0.000	0.000	0.000	0.000	0.000
295	A	316	GLU	-1	-0.898	-0.959	84.500	-0.004	-0.004	0.000	0.000	0.000	0.000
296	A	317	HIS	0	-0.094	-0.033	87.943	0.000	0.000	0.000	0.000	0.000	0.000
297	A	318	GLU	-1	-0.901	-0.941	90.620	-0.001	-0.001	0.000	0.000	0.000	0.000
298	A	319	GLU	-1	-0.967	-0.986	92.589	-0.003	-0.003	0.000	0.000	0.000	0.000
299	A	320	HIS	0	0.005	-0.033	91.808	0.000	0.000	0.000	0.000	0.000	0.000
300	A	321	ALA	0	0.045	0.024	87.826	0.000	0.000	0.000	0.000	0.000	0.000
301	A	322	ASN	0	0.041	0.009	86.369	0.000	0.000	0.000	0.000	0.000	0.000
302	A	323	THR	0	-0.011	0.004	85.698	0.000	0.000	0.000	0.000	0.000	0.000
303	A	324	PHE	0	0.007	-0.005	82.767	0.000	0.000	0.000	0.000	0.000	0.000
304	A	325	SER	0	-0.011	-0.014	82.405	0.000	0.000	0.000	0.000	0.000	0.000
305	A	326	ALA	0	0.009	0.019	81.036	0.000	0.000	0.000	0.000	0.000	0.000
306	A	327	PHE	0	-0.029	-0.042	80.398	0.000	0.000	0.000	0.000	0.000	0.000
307	A	328	LEU	0	-0.046	-0.006	78.412	0.001	0.001	0.000	0.000	0.000	0.000
308	A	329	ASP	-1	-0.753	-0.874	75.983	-0.004	-0.004	0.000	0.000	0.000	0.000
309	A	330	ARG	1	0.864	1.010	75.175	0.002	0.002	0.000	0.000	0.000	0.000
310	A	331	LEU	0	-0.020	-0.015	75.103	0.000	0.000	0.000	0.000	0.000	0.000
311	A	332	SER	0	-0.105	-0.108	73.147	0.000	0.000	0.000	0.000	0.000	0.000
312	A	333	ASP	-1	-0.810	-0.948	70.648	-0.003	-0.003	0.000	0.000	0.000	0.000
313	A	334	THR	0	-0.001	0.015	69.545	0.000	0.000	0.000	0.000	0.000	0.000
314	A	335	VAL	0	-0.020	-0.004	68.423	0.000	0.000	0.000	0.000	0.000	0.000
315	A	336	SER	0	0.007	0.001	68.911	0.000	0.000	0.000	0.000	0.000	0.000
316	A	337	ALA	0	-0.031	0.003	64.320	0.000	0.000	0.000	0.000	0.000	0.000
317	A	338	ARG	1	0.840	0.982	61.524	-0.003	-0.003	0.000	0.000	0.000	0.000
318	A	339	ASN	0	0.028	-0.018	62.192	0.001	0.001	0.000	0.000	0.000	0.000
319	A	340	THR	0	0.004	-0.011	64.173	0.000	0.000	0.000	0.000	0.000	0.000
320	A	341	SER	0	-0.063	-0.035	64.730	0.000	0.000	0.000	0.000	0.000	0.000
321	A	342	GLY	0	-0.040	-0.042	65.818	0.000	0.000	0.000	0.000	0.000	0.000
322	A	343	PHE	0	0.127	0.049	65.479	0.000	0.000	0.000	0.000	0.000	0.000
323	A	344	ARG	1	0.839	0.914	69.904	-0.006	-0.006	0.000	0.000	0.000	0.000
324	A	345	GLU	-1	-0.853	-0.926	70.017	0.005	0.005	0.000	0.000	0.000	0.000
325	A	346	GLN	0	-0.002	-0.007	71.804	0.001	0.001	0.000	0.000	0.000	0.000
326	A	347	VAL	0	-0.045	0.001	72.191	0.000	0.000	0.000	0.000	0.000	0.000
327	A	348	ALA	0	0.028	-0.006	74.590	0.000	0.000	0.000	0.000	0.000	0.000
328	A	349	ALA	0	0.000	0.006	76.451	0.000	0.000	0.000	0.000	0.000	0.000
329	A	350	TRP	0	0.039	0.016	78.876	0.000	0.000	0.000	0.000	0.000	0.000
330	A	351	LEU	0	0.094	0.041	79.209	0.000	0.000	0.000	0.000	0.000	0.000
331	A	352	GLU	-1	-0.916	-0.961	79.187	0.002	0.002	0.000	0.000	0.000	0.000
332	A	353	LYS	1	0.898	0.976	83.121	-0.004	-0.004	0.000	0.000	0.000	0.000
333	A	354	LEU	0	0.034	0.030	84.928	0.000	0.000	0.000	0.000	0.000	0.000
334	A	355	SER	0	-0.055	-0.053	84.934	0.000	0.000	0.000	0.000	0.000	0.000
335	A	356	ALA	0	0.052	0.028	86.998	0.000	0.000	0.000	0.000	0.000	0.000
336	A	357	SER	0	-0.064	-0.024	89.666	0.000	0.000	0.000	0.000	0.000	0.000
337	A	358	ALA	0	0.058	0.028	91.620	0.000	0.000	0.000	0.000	0.000	0.000
338	A	359	GLU	-1	-0.895	-0.940	94.899	0.001	0.001	0.000	0.000	0.000	0.000
339	A	360	LEU	0	-0.011	0.010	87.923	0.000	0.000	0.000	0.000	0.000	0.000
340	A	361	ARG	1	0.872	0.938	88.393	0.000	0.000	0.000	0.000	0.000	0.000
341	A	362	GLN	0	0.027	0.033	90.487	0.000	0.000	0.000	0.000	0.000	0.000
342	A	363	GLN	0	0.028	0.004	91.760	0.000	0.000	0.000	0.000	0.000	0.000
343	A	364	SER	0	-0.046	-0.046	87.111	0.000	0.000	0.000	0.000	0.000	0.000
344	A	365	PHE	0	-0.082	-0.043	86.673	0.000	0.000	0.000	0.000	0.000	0.000
345	A	366	ALA	0	-0.002	-0.003	89.827	0.000	0.000	0.000	0.000	0.000	0.000
346	A	367	VAL	0	-0.010	0.016	88.229	0.000	0.000	0.000	0.000	0.000	0.000
347	A	368	ALA	0	-0.044	-0.027	86.220	0.000	0.000	0.000	0.000	0.000	0.000
348	A	369	ALA	0	-0.009	-0.005	87.354	0.000	0.000	0.000	0.000	0.000	0.000
349	A	370	ASP	-1	-0.869	-0.948	89.742	0.000	0.000	0.000	0.000	0.000	0.000
350	A	371	ALA	0	-0.064	-0.029	84.770	0.000	0.000	0.000	0.000	0.000	0.000
351	A	372	THR	0	-0.109	-0.046	85.262	0.000	0.000	0.000	0.000	0.000	0.000
352	A	373	GLU	-1	-0.947	-0.945	87.448	-0.001	-0.001	0.000	0.000	0.000	0.000
353	A	374	SER	0	0.033	-0.008	89.515	0.000	0.000	0.000	0.000	0.000	0.000
354	A	375	CYS	0	-0.078	-0.030	87.190	0.000	0.000	0.000	0.000	0.000	0.000
355	A	376	GLU	-1	-1.011	-1.002	86.739	-0.002	-0.002	0.000	0.000	0.000	0.000
356	A	377	ASP	-1	-0.915	-0.947	82.100	-0.002	-0.002	0.000	0.000	0.000	0.000
357	A	378	ARG	1	0.903	0.931	80.318	0.000	0.000	0.000	0.000	0.000	0.000
358	A	379	VAL	0	0.024	0.014	78.175	0.000	0.000	0.000	0.000	0.000	0.000
359	A	380	ALA	0	0.006	0.021	78.617	0.000	0.000	0.000	0.000	0.000	0.000
360	A	381	LEU	0	0.123	0.072	80.285	0.000	0.000	0.000	0.000	0.000	0.000
361	A	382	THR	0	0.020	0.030	81.941	0.000	0.000	0.000	0.000	0.000	0.000
362	A	383	TRP	0	0.020	0.005	77.742	0.000	0.000	0.000	0.000	0.000	0.000
363	A	384	ASN	0	0.034	0.016	81.412	0.000	0.000	0.000	0.000	0.000	0.000
364	A	385	ASN	0	-0.072	-0.086	83.233	0.000	0.000	0.000	0.000	0.000	0.000
365	A	386	LEU	0	0.005	0.026	82.534	0.000	0.000	0.000	0.000	0.000	0.000
366	A	387	ARG	1	0.952	0.981	81.034	-0.004	-0.004	0.000	0.000	0.000	0.000
367	A	388	LYS	1	0.969	0.988	84.925	-0.003	-0.003	0.000	0.000	0.000	0.000
368	A	389	THR	0	0.040	0.013	88.283	0.000	0.000	0.000	0.000	0.000	0.000
369	A	390	LEU	0	-0.023	-0.002	84.892	0.000	0.000	0.000	0.000	0.000	0.000
370	A	391	LEU	0	-0.008	0.000	86.670	0.000	0.000	0.000	0.000	0.000	0.000
371	A	392	VAL	0	0.011	0.008	89.964	0.000	0.000	0.000	0.000	0.000	0.000
372	A	393	HIS	0	0.002	-0.002	91.430	0.000	0.000	0.000	0.000	0.000	0.000
373	A	394	GLN	0	-0.038	-0.017	86.550	0.000	0.000	0.000	0.000	0.000	0.000
374	A	395	ALA	0	-0.028	-0.026	91.999	0.000	0.000	0.000	0.000	0.000	0.000
375	A	396	SER	0	-0.031	-0.024	94.529	0.000	0.000	0.000	0.000	0.000	0.000
376	A	397	GLU	-1	-1.004	-0.995	94.387	0.003	0.003	0.000	0.000	0.000	0.000
377	A	398	GLY	0	-0.013	-0.031	96.621	0.000	0.000	0.000	0.000	0.000	0.000
378	A	399	LEU	0	-0.086	-0.030	89.505	0.000	0.000	0.000	0.000	0.000	0.000
379	A	400	PHE	0	-0.010	-0.023	89.825	0.000	0.000	0.000	0.000	0.000	0.000
380	A	401	ASP	-1	-0.909	-0.979	95.372	0.005	0.005	0.000	0.000	0.000	0.000
381	A	402	ASN	0	0.006	0.028	97.887	0.000	0.000	0.000	0.000	0.000	0.000
382	A	403	ASP	-1	-0.899	-0.953	91.528	0.008	0.008	0.000	0.000	0.000	0.000
383	A	404	THR	0	0.020	0.001	93.498	0.000	0.000	0.000	0.000	0.000	0.000
384	A	405	GLY	0	0.036	0.012	90.885	0.000	0.000	0.000	0.000	0.000	0.000
385	A	406	ALA	0	0.014	0.007	87.820	0.000	0.000	0.000	0.000	0.000	0.000
386	A	407	LEU	0	-0.009	-0.005	87.857	0.000	0.000	0.000	0.000	0.000	0.000
387	A	408	LEU	0	-0.020	0.002	89.735	0.000	0.000	0.000	0.000	0.000	0.000
388	A	409	SER	0	-0.065	-0.030	84.296	0.000	0.000	0.000	0.000	0.000	0.000
389	A	410	LEU	0	0.023	0.010	84.477	0.000	0.000	0.000	0.000	0.000	0.000
390	A	411	GLY	0	0.072	0.056	85.328	0.000	0.000	0.000	0.000	0.000	0.000
391	A	412	ARG	1	0.977	0.979	84.024	-0.008	-0.008	0.000	0.000	0.000	0.000
392	A	413	GLU	-1	-0.849	-0.923	79.581	0.007	0.007	0.000	0.000	0.000	0.000
393	A	414	MET	0	0.005	-0.020	82.264	0.000	0.000	0.000	0.000	0.000	0.000
394	A	415	PHE	0	0.012	0.021	84.266	0.000	0.000	0.000	0.000	0.000	0.000
395	A	416	ARG	1	0.859	0.927	79.856	-0.009	-0.009	0.000	0.000	0.000	0.000
396	A	417	LEU	0	-0.029	-0.017	78.665	0.000	0.000	0.000	0.000	0.000	0.000
397	A	418	GLU	-1	-0.913	-0.951	80.568	0.004	0.004	0.000	0.000	0.000	0.000
398	A	419	ILE	0	0.003	-0.007	81.326	0.000	0.000	0.000	0.000	0.000	0.000
399	A	420	LEU	0	-0.013	-0.020	75.691	0.000	0.000	0.000	0.000	0.000	0.000
400	A	421	GLU	-1	-0.846	-0.934	78.247	0.003	0.003	0.000	0.000	0.000	0.000
401	A	422	ASP	-1	-0.899	-0.940	80.008	0.004	0.004	0.000	0.000	0.000	0.000
402	A	423	ILE	0	-0.057	-0.032	75.884	0.000	0.000	0.000	0.000	0.000	0.000
403	A	424	ALA	0	0.002	0.004	75.472	0.000	0.000	0.000	0.000	0.000	0.000
404	A	425	ARG	1	0.915	0.966	76.425	-0.002	-0.002	0.000	0.000	0.000	0.000
405	A	426	ASP	-1	-0.977	-0.978	78.646	0.003	0.003	0.000	0.000	0.000	0.000
406	A	427	LYS	1	0.969	0.980	70.993	-0.005	-0.005	0.000	0.000	0.000	0.000
407	A	428	VAL	0	-0.015	0.022	73.755	0.000	0.000	0.000	0.000	0.000	0.000
408	A	429	ARG	1	0.922	0.971	74.953	-0.003	-0.003	0.000	0.000	0.000	0.000
409	A	430	THR	0	-0.191	-0.108	73.105	0.000	0.000	0.000	0.000	0.000	0.000
410	A	431	LEU	0	-0.020	-0.007	68.874	0.000	0.000	0.000	0.000	0.000	0.000
411	A	432	HIS	1	0.950	0.986	68.424	0.002	0.002	0.000	0.000	0.000	0.000
412	A	433	PHE	0	-0.024	0.016	65.229	-0.001	-0.001	0.000	0.000	0.000	0.000
413	A	434	VAL	0	0.011	0.016	67.727	0.000	0.000	0.000	0.000	0.000	0.000
414	A	435	ASP	-1	-0.800	-0.932	70.154	-0.001	-0.001	0.000	0.000	0.000	0.000
415	A	436	GLU	-1	-0.886	-0.979	72.858	0.002	0.002	0.000	0.000	0.000	0.000
416	A	437	ILE	0	0.007	-0.002	73.496	0.001	0.001	0.000	0.000	0.000	0.000
417	A	438	GLU	-1	-0.759	-0.875	69.022	0.001	0.001	0.000	0.000	0.000	0.000
418	A	439	VAL	0	-0.017	-0.009	70.053	0.001	0.001	0.000	0.000	0.000	0.000
419	A	440	TYR	0	0.005	-0.001	71.679	0.001	0.001	0.000	0.000	0.000	0.000
420	A	441	LEU	0	-0.048	-0.026	70.477	0.001	0.001	0.000	0.000	0.000	0.000
421	A	442	ALA	0	-0.019	0.026	68.072	0.001	0.001	0.000	0.000	0.000	0.000
422	A	443	PHE	0	-0.015	-0.030	69.399	0.001	0.001	0.000	0.000	0.000	0.000
423	A	444	GLN	0	0.018	0.017	71.799	0.000	0.000	0.000	0.000	0.000	0.000
424	A	445	THR	0	0.029	0.000	67.730	0.000	0.000	0.000	0.000	0.000	0.000
425	A	446	MET	0	-0.040	0.005	64.309	0.001	0.001	0.000	0.000	0.000	0.000
426	A	447	LEU	0	-0.068	-0.047	68.649	0.001	0.001	0.000	0.000	0.000	0.000
427	A	448	ALA	0	0.037	0.021	70.397	0.000	0.000	0.000	0.000	0.000	0.000
428	A	449	GLU	-1	-0.977	-0.980	67.764	0.015	0.015	0.000	0.000	0.000	0.000
429	A	450	LYS	1	0.821	0.936	67.890	-0.014	-0.014	0.000	0.000	0.000	0.000
430	A	451	LEU	0	-0.019	-0.015	73.171	0.000	0.000	0.000	0.000	0.000	0.000
431	A	452	GLN	0	-0.018	-0.010	75.144	0.000	0.000	0.000	0.000	0.000	0.000
432	A	453	LEU	0	0.039	0.024	74.824	-0.001	-0.001	0.000	0.000	0.000	0.000
433	A	454	SER	0	-0.070	-0.042	75.175	0.000	0.000	0.000	0.000	0.000	0.000
434	A	455	THR	0	-0.090	-0.044	76.312	0.000	0.000	0.000	0.000	0.000	0.000
435	A	456	ALA	0	-0.006	0.016	72.170	0.000	0.000	0.000	0.000	0.000	0.000
436	A	457	VAL	0	0.019	-0.001	68.555	0.000	0.000	0.000	0.000	0.000	0.000
437	A	458	LYS	1	0.881	0.927	68.798	-0.010	-0.010	0.000	0.000	0.000	0.000
438	A	459	GLU	-1	-0.916	-0.957	63.458	0.014	0.014	0.000	0.000	0.000	0.000
439	A	460	MET	0	-0.006	0.021	59.861	-0.001	-0.001	0.000	0.000	0.000	0.000
440	A	461	ARG	1	0.951	0.995	55.027	-0.016	-0.016	0.000	0.000	0.000	0.000
441	A	462	PHE	0	0.023	-0.014	58.059	0.000	0.000	0.000	0.000	0.000	0.000
442	A	463	TYR	0	0.009	0.028	60.709	-0.001	-0.001	0.000	0.000	0.000	0.000
443	A	464	GLY	0	-0.013	-0.028	62.906	-0.001	-0.001	0.000	0.000	0.000	0.000
444	A	465	VAL	0	0.024	0.004	64.059	0.000	0.000	0.000	0.000	0.000	0.000
445	A	466	SER	0	0.040	0.039	63.969	0.001	0.001	0.000	0.000	0.000	0.000
446	A	467	GLY	0	-0.010	-0.018	65.569	0.000	0.000	0.000	0.000	0.000	0.000
447	A	468	VAL	0	-0.029	-0.012	66.434	0.001	0.001	0.000	0.000	0.000	0.000
448	A	469	THR	0	-0.025	-0.003	65.652	0.001	0.001	0.000	0.000	0.000	0.000
449	A	470	ALA	0	0.034	0.007	63.390	0.000	0.000	0.000	0.000	0.000	0.000
450	A	471	ASN	0	0.004	-0.012	65.498	0.001	0.001	0.000	0.000	0.000	0.000
451	A	472	ASP	-1	-0.815	-0.911	68.575	0.008	0.008	0.000	0.000	0.000	0.000
452	A	473	LEU	0	0.024	0.024	66.514	0.000	0.000	0.000	0.000	0.000	0.000
453	A	474	ARG	1	0.886	0.928	69.170	-0.014	-0.014	0.000	0.000	0.000	0.000
454	A	475	THR	0	-0.055	-0.030	71.764	0.000	0.000	0.000	0.000	0.000	0.000
455	A	476	ALA	0	0.035	0.027	73.783	0.000	0.000	0.000	0.000	0.000	0.000
456	A	477	GLU	-1	-0.914	-0.967	73.578	0.012	0.012	0.000	0.000	0.000	0.000
457	A	478	ALA	0	0.009	-0.004	75.771	0.000	0.000	0.000	0.000	0.000	0.000
458	A	479	MET	0	0.052	0.028	77.746	0.000	0.000	0.000	0.000	0.000	0.000
459	A	480	VAL	0	0.006	-0.001	78.963	0.000	0.000	0.000	0.000	0.000	0.000
460	A	481	ARG	1	0.862	0.927	77.411	-0.011	-0.011	0.000	0.000	0.000	0.000
461	A	482	SER	0	-0.045	-0.007	81.227	0.000	0.000	0.000	0.000	0.000	0.000
462	A	483	ARG	1	0.916	0.946	83.967	-0.006	-0.006	0.000	0.000	0.000	0.000
463	A	484	GLU	-1	-0.877	-0.958	83.264	0.009	0.009	0.000	0.000	0.000	0.000
464	A	485	GLU	-1	-1.025	-0.993	86.240	0.009	0.009	0.000	0.000	0.000	0.000
465	A	486	ASN	0	-0.001	-0.006	88.273	0.000	0.000	0.000	0.000	0.000	0.000
466	A	487	GLU	-1	-0.856	-0.919	88.757	0.006	0.006	0.000	0.000	0.000	0.000
467	A	488	PHE	0	-0.004	0.015	88.105	0.000	0.000	0.000	0.000	0.000	0.000
468	A	489	THR	0	-0.039	-0.029	90.454	0.000	0.000	0.000	0.000	0.000	0.000
469	A	490	ASP	-1	-0.865	-0.929	93.725	0.005	0.005	0.000	0.000	0.000	0.000
470	A	491	TRP	0	-0.024	0.018	88.296	0.000	0.000	0.000	0.000	0.000	0.000
471	A	492	PHE	0	0.011	0.004	91.611	0.000	0.000	0.000	0.000	0.000	0.000
472	A	493	SER	0	-0.001	-0.010	93.573	0.000	0.000	0.000	0.000	0.000	0.000
473	A	494	LEU	0	0.011	0.009	95.619	0.000	0.000	0.000	0.000	0.000	0.000
474	A	495	TRP	0	-0.009	-0.011	87.783	0.000	0.000	0.000	0.000	0.000	0.000
475	A	496	GLY	0	-0.010	-0.009	93.582	0.000	0.000	0.000	0.000	0.000	0.000
476	A	497	PRO	0	0.018	-0.003	90.998	0.000	0.000	0.000	0.000	0.000	0.000
477	A	498	TRP	0	-0.003	0.010	94.218	0.000	0.000	0.000	0.000	0.000	0.000
478	A	499	HIS	0	0.019	-0.006	96.042	0.000	0.000	0.000	0.000	0.000	0.000
479	A	500	ALA	0	-0.084	-0.036	96.339	0.000	0.000	0.000	0.000	0.000	0.000
480	A	501	VAL	0	-0.016	-0.011	95.728	0.000	0.000	0.000	0.000	0.000	0.000
481	A	502	LEU	0	0.002	0.008	98.673	0.000	0.000	0.000	0.000	0.000	0.000
482	A	503	LYS	1	0.927	0.966	100.469	-0.003	-0.003	0.000	0.000	0.000	0.000
483	A	504	ARG	1	0.859	0.958	99.001	-0.004	-0.004	0.000	0.000	0.000	0.000
484	A	505	THR	0	-0.065	-0.018	100.964	0.000	0.000	0.000	0.000	0.000	0.000
485	A	506	GLU	-1	-0.905	-0.953	103.672	0.005	0.005	0.000	0.000	0.000	0.000
486	A	507	ALA	0	0.035	0.011	105.981	0.000	0.000	0.000	0.000	0.000	0.000
487	A	508	ASP	-1	-0.910	-0.938	108.199	0.004	0.004	0.000	0.000	0.000	0.000
488	A	509	ARG	1	0.966	0.985	106.606	-0.005	-0.005	0.000	0.000	0.000	0.000
489	A	510	TRP	0	0.007	0.002	102.309	0.000	0.000	0.000	0.000	0.000	0.000
490	A	511	ALA	0	0.026	-0.003	107.196	0.000	0.000	0.000	0.000	0.000	0.000
491	A	512	GLN	0	0.003	-0.028	110.404	0.000	0.000	0.000	0.000	0.000	0.000
492	A	513	ALA	0	-0.004	0.012	106.897	0.000	0.000	0.000	0.000	0.000	0.000
493	A	514	GLU	-1	-0.955	-0.983	108.961	0.002	0.002	0.000	0.000	0.000	0.000
494	A	515	GLU	-1	-0.991	-0.977	110.000	0.003	0.003	0.000	0.000	0.000	0.000
495	A	516	GLN	0	0.031	0.005	110.474	0.000	0.000	0.000	0.000	0.000	0.000
496	A	517	LYS	1	0.860	0.938	104.694	-0.003	-0.003	0.000	0.000	0.000	0.000
497	A	518	TYR	0	-0.066	-0.032	110.178	0.000	0.000	0.000	0.000	0.000	0.000
498	A	519	GLU	-1	-0.907	-0.949	113.172	0.003	0.003	0.000	0.000	0.000	0.000
499	A	520	MET	0	0.003	-0.001	110.425	0.000	0.000	0.000	0.000	0.000	0.000
500	A	521	LEU	0	-0.037	-0.034	108.939	0.000	0.000	0.000	0.000	0.000	0.000
501	A	522	GLU	-1	-0.947	-0.960	112.795	0.002	0.002	0.000	0.000	0.000	0.000
502	A	523	ASN	0	-0.099	-0.053	116.075	0.000	0.000	0.000	0.000	0.000	0.000
503	A	524	GLU	-1	-0.901	-0.961	113.648	0.003	0.003	0.000	0.000	0.000	0.000
504	A	525	TYR	0	0.022	0.038	107.898	0.000	0.000	0.000	0.000	0.000	0.000
505	A	526	PRO	0	0.022	0.009	111.964	0.000	0.000	0.000	0.000	0.000	0.000
506	A	527	GLN	0	0.026	-0.006	113.388	0.000	0.000	0.000	0.000	0.000	0.000
507	A	528	ARG	1	0.902	0.948	108.643	-0.003	-0.003	0.000	0.000	0.000	0.000
508	A	529	VAL	0	-0.004	0.011	108.369	0.000	0.000	0.000	0.000	0.000	0.000
509	A	530	ALA	0	-0.011	0.003	109.476	0.000	0.000	0.000	0.000	0.000	0.000
510	A	531	ASP	-1	-0.946	-0.978	110.723	0.003	0.003	0.000	0.000	0.000	0.000
511	A	532	ARG	1	0.917	0.968	100.948	-0.003	-0.003	0.000	0.000	0.000	0.000
512	A	533	LEU	0	0.036	0.008	106.064	0.000	0.000	0.000	0.000	0.000	0.000
513	A	534	LYS	1	0.909	0.953	108.010	-0.002	-0.002	0.000	0.000	0.000	0.000
514	A	535	ALA	0	-0.045	-0.019	105.959	0.000	0.000	0.000	0.000	0.000	0.000
515	A	536	SER	0	-0.018	-0.010	103.331	0.000	0.000	0.000	0.000	0.000	0.000
516	A	537	GLY	0	-0.056	-0.019	104.361	0.000	0.000	0.000	0.000	0.000	0.000
517	A	538	LEU	0	-0.001	-0.010	101.393	0.000	0.000	0.000	0.000	0.000	0.000
518	A	539	SER	0	-0.038	-0.029	106.004	0.000	0.000	0.000	0.000	0.000	0.000
519	A	540	GLY	0	-0.044	-0.010	109.302	0.000	0.000	0.000	0.000	0.000	0.000
520	A	541	ASP	-1	-0.916	-0.942	103.058	0.000	0.000	0.000	0.000	0.000	0.000
521	A	542	ALA	0	0.030	0.005	106.556	0.000	0.000	0.000	0.000	0.000	0.000
522	A	543	ASP	-1	-0.917	-0.991	101.641	0.000	0.000	0.000	0.000	0.000	0.000
523	A	544	ALA	0	0.031	-0.006	102.664	0.000	0.000	0.000	0.000	0.000	0.000
524	A	545	GLU	-1	-0.912	-0.948	103.656	0.001	0.001	0.000	0.000	0.000	0.000
525	A	546	ARG	1	0.867	0.954	100.376	0.000	0.000	0.000	0.000	0.000	0.000
526	A	547	GLU	-1	-0.931	-0.961	98.665	0.002	0.002	0.000	0.000	0.000	0.000
527	A	548	ALA	0	-0.019	-0.006	102.177	0.000	0.000	0.000	0.000	0.000	0.000
528	A	549	GLY	0	0.026	0.005	105.046	0.000	0.000	0.000	0.000	0.000	0.000
529	A	550	ALA	0	0.020	0.028	100.790	0.000	0.000	0.000	0.000	0.000	0.000
530	A	551	GLN	0	0.035	0.009	98.182	0.000	0.000	0.000	0.000	0.000	0.000
531	A	552	VAL	0	-0.002	0.013	101.977	0.000	0.000	0.000	0.000	0.000	0.000
532	A	553	MET	0	-0.054	-0.025	104.236	0.000	0.000	0.000	0.000	0.000	0.000
533	A	554	ARG	1	0.949	0.990	96.511	-0.004	-0.004	0.000	0.000	0.000	0.000
534	A	555	GLU	-1	-0.944	-0.995	101.480	0.004	0.004	0.000	0.000	0.000	0.000
535	A	556	THR	0	-0.052	-0.042	102.441	0.000	0.000	0.000	0.000	0.000	0.000
536	A	557	GLU	-1	-0.837	-0.912	101.718	0.003	0.003	0.000	0.000	0.000	0.000
537	A	558	GLN	0	-0.035	-0.014	96.948	0.000	0.000	0.000	0.000	0.000	0.000
538	A	559	GLN	0	-0.009	-0.022	100.930	0.000	0.000	0.000	0.000	0.000	0.000
539	A	560	ILE	0	-0.016	0.002	103.762	0.000	0.000	0.000	0.000	0.000	0.000
540	A	561	TYR	0	-0.004	-0.021	101.057	0.000	0.000	0.000	0.000	0.000	0.000
541	A	562	ARG	1	0.865	0.950	96.952	-0.006	-0.006	0.000	0.000	0.000	0.000
542	A	563	GLN	0	0.040	0.026	101.438	0.000	0.000	0.000	0.000	0.000	0.000
543	A	564	LEU	0	0.000	0.004	103.466	0.000	0.000	0.000	0.000	0.000	0.000
544	A	565	THR	0	-0.024	-0.012	97.787	0.000	0.000	0.000	0.000	0.000	0.000
545	A	566	ASP	-1	-0.906	-0.962	100.013	0.006	0.006	0.000	0.000	0.000	0.000
546	A	567	GLU	-1	-0.997	-1.001	101.680	0.005	0.005	0.000	0.000	0.000	0.000
547	A	568	VAL	0	-0.044	-0.011	100.597	0.000	0.000	0.000	0.000	0.000	0.000
548	A	569	LEU	0	-0.056	-0.010	96.543	0.000	0.000	0.000	0.000	0.000	0.000
549	A	570	ALA	0	0.022	0.013	100.366	0.000	0.000	0.000	0.000	0.000	0.000
550	A	571	LEU	0	-0.017	-0.027	97.898	0.000	0.000	0.000	0.000	0.000	0.000
551	A	572	ARG	1	0.882	0.948	101.737	-0.007	-0.007	0.000	0.000	0.000	0.000
552	A	573	LEU	0	0.067	0.011	104.235	0.000	0.000	0.000	0.000	0.000	0.000
553	A	574	PRO	0	-0.078	-0.025	106.311	0.000	0.000	0.000	0.000	0.000	0.000
554	A	575	GLU	-1	-0.949	-0.951	109.503	0.006	0.006	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:22:THR)