FMO DATABASE

FMODB ID: 4JG1N

Calculation Name: 5IMY-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5IMY

Chain ID: A

ChEMBL ID:

UniProt ID: P13987

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:

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	472
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-7713664.031388
FMO2-HF: Nuclear repulsion	7530502.481534
FMO2-HF: Total energy	-183161.549855
FMO2-MP2: Total energy	-183701.525693

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:42:THR)

Summations of interaction energy for fragment #1(A:42: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.
-1.157	0.751	-0.025	-1.051	-0.832	0

Interaction energy analysis for fragmet #1(A:42:THR)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.058 / q_NPA : 0.025

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].
3	A	44	CYS	0	-0.123	0.026	3.826	-0.713	1.180	-0.024	-1.050	-0.819
4	A	45	ALA	0	0.052	-0.031	5.754	1.123	1.138	-0.001	-0.001	-0.013
5	A	46	ALA	0	0.076	0.027	6.797	-0.432	-0.432	0.000	0.000	0.000
6	A	47	LYS	1	0.976	1.003	8.710	-0.623	-0.623	0.000	0.000	0.000
7	A	48	LYS	1	0.936	0.959	11.377	-0.937	-0.937	0.000	0.000	0.000
8	A	49	ASP	-1	-0.886	-0.951	12.487	0.462	0.462	0.000	0.000	0.000
9	A	50	SER	0	0.018	0.000	14.054	-0.080	-0.080	0.000	0.000	0.000
10	A	51	LEU	0	-0.074	-0.023	15.977	-0.058	-0.058	0.000	0.000	0.000
11	A	52	ASN	0	0.057	0.018	16.741	-0.068	-0.068	0.000	0.000	0.000
12	A	53	ASN	0	0.066	0.037	17.733	-0.037	-0.037	0.000	0.000	0.000
13	A	54	TYR	0	-0.083	-0.062	20.342	-0.037	-0.037	0.000	0.000	0.000
14	A	55	LEU	0	-0.049	-0.040	21.916	-0.029	-0.029	0.000	0.000	0.000
15	A	56	TRP	0	0.047	0.015	19.420	-0.009	-0.009	0.000	0.000	0.000
16	A	57	ASP	-1	-0.911	-0.944	23.799	0.187	0.187	0.000	0.000	0.000
17	A	58	LEU	0	-0.106	-0.033	26.300	-0.022	-0.022	0.000	0.000	0.000
18	A	59	GLN	0	0.000	-0.019	28.689	0.000	0.000	0.000	0.000	0.000
19	A	60	TYR	0	0.002	-0.011	30.700	-0.005	-0.005	0.000	0.000	0.000
20	A	61	ASP	-1	-0.772	-0.881	35.109	0.084	0.084	0.000	0.000	0.000
21	A	62	LYS	1	0.922	0.945	35.321	-0.111	-0.111	0.000	0.000	0.000
22	A	63	THR	0	-0.023	0.000	37.876	0.001	0.001	0.000	0.000	0.000
23	A	64	ASN	0	-0.050	-0.046	41.675	-0.005	-0.005	0.000	0.000	0.000
24	A	65	ILE	0	-0.083	-0.010	36.426	-0.002	-0.002	0.000	0.000	0.000
25	A	66	LEU	0	-0.013	-0.009	37.725	0.000	0.000	0.000	0.000	0.000
26	A	67	ALA	0	-0.004	0.004	41.442	-0.001	-0.001	0.000	0.000	0.000
27	A	68	ARG	1	0.893	0.933	45.080	-0.056	-0.056	0.000	0.000	0.000
28	A	69	HIS	0	0.036	0.012	47.736	-0.001	-0.001	0.000	0.000	0.000
29	A	70	GLY	0	-0.072	-0.035	51.225	-0.001	-0.001	0.000	0.000	0.000
30	A	71	GLU	-1	-0.941	-0.965	54.416	0.032	0.032	0.000	0.000	0.000
31	A	72	THR	0	-0.007	-0.001	57.769	0.001	0.001	0.000	0.000	0.000
32	A	73	ILE	0	-0.047	-0.032	59.694	-0.002	-0.002	0.000	0.000	0.000
33	A	74	GLU	-1	-0.845	-0.925	63.367	0.030	0.030	0.000	0.000	0.000
34	A	75	ASN	0	-0.036	-0.050	66.012	0.001	0.001	0.000	0.000	0.000
35	A	76	LYS	1	0.939	0.967	67.635	-0.026	-0.026	0.000	0.000	0.000
36	A	77	PHE	0	0.055	0.035	70.228	0.001	0.001	0.000	0.000	0.000
37	A	78	SER	0	-0.052	-0.023	72.978	-0.001	-0.001	0.000	0.000	0.000
38	A	79	SER	0	0.014	-0.008	75.524	0.001	0.001	0.000	0.000	0.000
39	A	80	ASP	-1	-0.860	-0.917	78.218	0.019	0.019	0.000	0.000	0.000
40	A	81	SER	0	-0.082	-0.031	80.686	0.000	0.000	0.000	0.000	0.000
41	A	82	PHE	0	0.015	0.009	80.153	-0.001	-0.001	0.000	0.000	0.000
42	A	83	ASN	0	0.029	0.004	85.375	0.001	0.001	0.000	0.000	0.000
43	A	84	LYS	1	0.974	1.005	85.417	-0.018	-0.018	0.000	0.000	0.000
44	A	85	ASN	0	-0.023	-0.038	87.457	0.000	0.000	0.000	0.000	0.000
45	A	86	GLY	0	-0.029	0.004	89.975	0.000	0.000	0.000	0.000	0.000
46	A	87	GLU	-1	-0.973	-1.018	82.885	0.022	0.022	0.000	0.000	0.000
47	A	88	PHE	0	0.038	0.031	85.280	0.000	0.000	0.000	0.000	0.000
48	A	89	VAL	0	-0.033	-0.022	80.173	0.001	0.001	0.000	0.000	0.000
49	A	90	VAL	0	0.034	0.016	78.626	-0.001	-0.001	0.000	0.000	0.000
50	A	91	VAL	0	-0.035	-0.021	75.900	0.001	0.001	0.000	0.000	0.000
51	A	92	GLU	-1	-0.903	-0.948	73.300	0.027	0.027	0.000	0.000	0.000
52	A	93	HIS	0	-0.041	-0.027	71.310	0.001	0.001	0.000	0.000	0.000
53	A	94	GLN	0	0.059	0.030	68.112	0.000	0.000	0.000	0.000	0.000
54	A	95	LYS	1	0.875	0.972	61.182	-0.034	-0.034	0.000	0.000	0.000
55	A	96	LYS	1	0.855	0.936	62.818	-0.034	-0.034	0.000	0.000	0.000
56	A	97	ASN	0	0.001	-0.015	55.987	0.001	0.001	0.000	0.000	0.000
57	A	98	ILE	0	-0.063	-0.004	55.114	0.000	0.000	0.000	0.000	0.000
58	A	99	THR	0	0.039	0.003	51.358	0.000	0.000	0.000	0.000	0.000
59	A	100	ASN	0	-0.048	-0.020	51.007	0.001	0.001	0.000	0.000	0.000
60	A	101	THR	0	0.010	0.002	45.482	0.001	0.001	0.000	0.000	0.000
61	A	102	THR	0	0.016	0.015	45.865	0.001	0.001	0.000	0.000	0.000
62	A	103	SER	0	0.063	0.037	40.816	-0.001	-0.001	0.000	0.000	0.000
63	A	104	ASN	0	-0.010	0.001	41.730	0.000	0.000	0.000	0.000	0.000
64	A	105	LEU	0	0.012	0.015	41.085	-0.005	-0.005	0.000	0.000	0.000
65	A	106	SER	0	0.011	-0.004	44.242	0.002	0.002	0.000	0.000	0.000
66	A	107	VAL	0	0.011	0.026	42.548	0.001	0.001	0.000	0.000	0.000
67	A	108	THR	0	-0.017	-0.017	45.161	-0.004	-0.004	0.000	0.000	0.000
68	A	109	SER	0	0.021	-0.004	45.716	0.002	0.002	0.000	0.000	0.000
69	A	110	ALA	0	-0.011	0.004	46.127	0.000	0.000	0.000	0.000	0.000
70	A	111	ASN	0	0.012	-0.003	41.929	0.001	0.001	0.000	0.000	0.000
71	A	112	ASP	-1	-0.812	-0.905	41.076	0.073	0.073	0.000	0.000	0.000
72	A	113	ASP	-1	-0.913	-0.953	39.702	0.061	0.061	0.000	0.000	0.000
73	A	114	ARG	1	0.826	0.904	36.751	-0.058	-0.058	0.000	0.000	0.000
74	A	115	VAL	0	0.028	0.025	36.539	0.008	0.008	0.000	0.000	0.000
75	A	116	TYR	0	-0.012	-0.018	31.049	-0.002	-0.002	0.000	0.000	0.000
76	A	117	PRO	0	0.050	0.022	33.621	0.005	0.005	0.000	0.000	0.000
77	A	118	GLY	0	0.097	0.052	30.049	0.004	0.004	0.000	0.000	0.000
78	A	119	ALA	0	-0.067	-0.008	29.348	0.011	0.011	0.000	0.000	0.000
79	A	120	LEU	0	0.031	0.011	25.763	0.003	0.003	0.000	0.000	0.000
80	A	121	PHE	0	-0.004	-0.016	30.491	-0.011	-0.011	0.000	0.000	0.000
81	A	122	ARG	1	0.920	0.951	30.773	-0.083	-0.083	0.000	0.000	0.000
82	A	123	ALA	0	0.000	0.019	33.750	-0.005	-0.005	0.000	0.000	0.000
83	A	124	ASP	-1	-0.828	-0.951	36.168	0.073	0.073	0.000	0.000	0.000
84	A	125	LYS	1	0.888	0.926	38.464	-0.049	-0.049	0.000	0.000	0.000
85	A	126	ASN	0	-0.001	0.005	38.883	-0.005	-0.005	0.000	0.000	0.000
86	A	127	LEU	0	0.006	0.010	37.035	-0.001	-0.001	0.000	0.000	0.000
87	A	128	MET	0	-0.033	0.011	40.437	-0.001	-0.001	0.000	0.000	0.000
88	A	129	ASP	-1	-0.906	-0.951	43.427	0.049	0.049	0.000	0.000	0.000
89	A	130	ASN	0	-0.066	-0.029	43.344	0.002	0.002	0.000	0.000	0.000
90	A	131	MET	0	-0.053	-0.030	42.716	-0.001	-0.001	0.000	0.000	0.000
91	A	132	PRO	0	0.023	0.034	37.304	-0.002	-0.002	0.000	0.000	0.000
92	A	133	SER	0	-0.037	-0.027	35.809	-0.004	-0.004	0.000	0.000	0.000
93	A	134	LEU	0	-0.004	-0.009	31.915	0.005	0.005	0.000	0.000	0.000
94	A	135	ILE	0	-0.023	0.003	27.466	-0.008	-0.008	0.000	0.000	0.000
95	A	136	SER	0	-0.041	-0.023	28.403	0.008	0.008	0.000	0.000	0.000
96	A	137	ALA	0	0.036	0.008	23.231	-0.001	-0.001	0.000	0.000	0.000
97	A	138	ASN	0	-0.062	-0.026	18.980	-0.023	-0.023	0.000	0.000	0.000
98	A	139	ARG	1	0.860	0.900	21.002	-0.174	-0.174	0.000	0.000	0.000
99	A	140	ALA	0	-0.020	-0.005	19.155	0.006	0.006	0.000	0.000	0.000
100	A	141	PRO	0	-0.051	-0.044	20.060	-0.032	-0.032	0.000	0.000	0.000
101	A	142	ILE	0	0.025	0.032	22.998	0.017	0.017	0.000	0.000	0.000
102	A	143	THR	0	0.035	0.014	25.722	-0.013	-0.013	0.000	0.000	0.000
103	A	144	LEU	0	-0.026	-0.010	28.102	-0.003	-0.003	0.000	0.000	0.000
104	A	145	SER	0	0.053	0.021	31.818	-0.002	-0.002	0.000	0.000	0.000
105	A	146	VAL	0	-0.026	-0.002	34.620	-0.004	-0.004	0.000	0.000	0.000
106	A	147	ASP	-1	-0.835	-0.907	38.396	0.097	0.097	0.000	0.000	0.000
107	A	148	LEU	0	-0.004	0.001	40.886	-0.005	-0.005	0.000	0.000	0.000
108	A	149	PRO	0	-0.005	0.008	42.897	0.003	0.003	0.000	0.000	0.000
109	A	150	GLY	0	0.018	0.019	44.856	-0.003	-0.003	0.000	0.000	0.000
110	A	151	PHE	0	-0.033	-0.022	39.582	0.004	0.004	0.000	0.000	0.000
111	A	152	HIS	0	0.026	0.014	38.351	-0.003	-0.003	0.000	0.000	0.000
112	A	153	GLY	0	0.026	0.007	35.547	0.004	0.004	0.000	0.000	0.000
113	A	154	GLY	0	0.006	-0.003	32.482	0.001	0.001	0.000	0.000	0.000
114	A	155	GLU	-1	-0.832	-0.920	33.254	0.096	0.096	0.000	0.000	0.000
115	A	156	SER	0	-0.051	-0.005	36.113	-0.001	-0.001	0.000	0.000	0.000
116	A	157	ALA	0	0.031	0.010	31.417	0.000	0.000	0.000	0.000	0.000
117	A	158	VAL	0	-0.015	-0.006	31.249	-0.004	-0.004	0.000	0.000	0.000
118	A	159	THR	0	-0.016	0.002	24.804	0.006	0.006	0.000	0.000	0.000
119	A	160	VAL	0	-0.021	-0.010	27.630	-0.014	-0.014	0.000	0.000	0.000
120	A	161	GLN	0	0.040	0.001	22.948	0.037	0.037	0.000	0.000	0.000
121	A	162	ARG	1	0.917	0.981	23.148	-0.172	-0.172	0.000	0.000	0.000
122	A	163	PRO	0	0.022	0.026	25.207	-0.020	-0.020	0.000	0.000	0.000
123	A	164	THR	0	-0.014	-0.021	28.506	-0.004	-0.004	0.000	0.000	0.000
124	A	165	LYS	1	0.940	0.995	31.232	-0.077	-0.077	0.000	0.000	0.000
125	A	166	SER	0	0.016	0.001	34.487	0.002	0.002	0.000	0.000	0.000
126	A	167	SER	0	0.017	0.000	29.503	-0.002	-0.002	0.000	0.000	0.000
127	A	168	VAL	0	0.024	0.014	31.488	0.003	0.003	0.000	0.000	0.000
128	A	169	THR	0	-0.019	-0.015	33.704	-0.002	-0.002	0.000	0.000	0.000
129	A	170	SER	0	-0.045	-0.014	35.362	-0.002	-0.002	0.000	0.000	0.000
130	A	171	ALA	0	0.044	0.023	32.987	-0.002	-0.002	0.000	0.000	0.000
131	A	172	VAL	0	-0.003	-0.003	35.075	0.000	0.000	0.000	0.000	0.000
132	A	173	ASN	0	-0.019	-0.027	37.781	-0.001	-0.001	0.000	0.000	0.000
133	A	174	GLY	0	0.005	0.012	37.934	-0.005	-0.005	0.000	0.000	0.000
134	A	175	LEU	0	-0.002	-0.008	35.256	-0.001	-0.001	0.000	0.000	0.000
135	A	176	VAL	0	-0.007	0.000	38.955	-0.003	-0.003	0.000	0.000	0.000
136	A	177	SER	0	-0.046	-0.010	42.080	-0.004	-0.004	0.000	0.000	0.000
137	A	178	LYS	1	0.961	0.984	36.416	-0.107	-0.107	0.000	0.000	0.000
138	A	179	TRP	0	-0.038	-0.042	42.173	-0.003	-0.003	0.000	0.000	0.000
139	A	180	ASN	0	0.033	-0.009	43.801	-0.002	-0.002	0.000	0.000	0.000
140	A	181	ALA	0	-0.032	-0.004	45.313	-0.003	-0.003	0.000	0.000	0.000
141	A	182	GLN	0	-0.081	-0.035	41.739	-0.001	-0.001	0.000	0.000	0.000
142	A	183	TYR	0	-0.040	-0.036	42.280	-0.001	-0.001	0.000	0.000	0.000
143	A	184	GLY	0	0.034	0.028	47.982	-0.001	-0.001	0.000	0.000	0.000
144	A	185	ALA	0	-0.047	-0.020	50.097	-0.002	-0.002	0.000	0.000	0.000
145	A	186	SER	0	-0.047	-0.016	50.296	-0.001	-0.001	0.000	0.000	0.000
146	A	187	HIS	0	0.025	0.018	48.211	-0.002	-0.002	0.000	0.000	0.000
147	A	188	HIS	0	-0.013	0.000	51.315	-0.002	-0.002	0.000	0.000	0.000
148	A	189	VAL	0	-0.005	-0.005	48.194	0.001	0.001	0.000	0.000	0.000
149	A	190	ALA	0	-0.007	-0.010	51.488	-0.002	-0.002	0.000	0.000	0.000
150	A	191	ALA	0	-0.009	-0.008	50.862	0.003	0.003	0.000	0.000	0.000
151	A	192	ARG	1	0.962	0.990	46.108	-0.080	-0.080	0.000	0.000	0.000
152	A	193	MET	0	-0.034	-0.019	50.971	0.000	0.000	0.000	0.000	0.000
153	A	194	GLN	0	-0.029	-0.011	47.900	0.001	0.001	0.000	0.000	0.000
154	A	195	TYR	0	-0.026	-0.020	53.047	-0.001	-0.001	0.000	0.000	0.000
155	A	196	ASP	-1	-0.926	-0.941	52.249	0.059	0.059	0.000	0.000	0.000
156	A	197	SER	0	0.016	-0.012	55.486	-0.001	-0.001	0.000	0.000	0.000
157	A	198	ALA	0	-0.032	-0.020	58.322	0.001	0.001	0.000	0.000	0.000
158	A	199	SER	0	0.036	0.022	60.308	-0.001	-0.001	0.000	0.000	0.000
159	A	200	ALA	0	-0.019	0.002	62.621	0.001	0.001	0.000	0.000	0.000
160	A	201	GLN	0	0.039	0.029	63.068	-0.002	-0.002	0.000	0.000	0.000
161	A	202	SER	0	0.056	0.022	61.480	-0.001	-0.001	0.000	0.000	0.000
162	A	203	MET	0	0.061	0.034	58.027	0.002	0.002	0.000	0.000	0.000
163	A	204	ASN	0	0.015	0.003	56.975	0.002	0.002	0.000	0.000	0.000
164	A	205	GLN	0	0.049	0.025	56.217	0.001	0.001	0.000	0.000	0.000
165	A	206	LEU	0	0.008	0.002	56.617	0.002	0.002	0.000	0.000	0.000
166	A	207	LYS	1	0.922	0.976	53.091	-0.040	-0.040	0.000	0.000	0.000
167	A	208	ALA	0	-0.048	-0.005	52.154	0.003	0.003	0.000	0.000	0.000
168	A	209	LYS	1	0.937	0.977	51.985	-0.049	-0.049	0.000	0.000	0.000
169	A	210	PHE	0	-0.052	-0.043	52.197	0.002	0.002	0.000	0.000	0.000
170	A	211	GLY	0	0.058	0.043	49.340	0.002	0.002	0.000	0.000	0.000
171	A	212	ALA	0	-0.025	-0.011	48.295	-0.003	-0.003	0.000	0.000	0.000
172	A	213	ASP	-1	-0.835	-0.931	48.648	0.051	0.051	0.000	0.000	0.000
173	A	214	PHE	0	0.027	0.018	50.985	-0.002	-0.002	0.000	0.000	0.000
174	A	215	ALA	0	0.054	-0.002	53.979	-0.002	-0.002	0.000	0.000	0.000
175	A	216	LYS	1	0.935	0.975	52.640	-0.035	-0.035	0.000	0.000	0.000
176	A	217	ILE	0	0.009	0.002	50.550	-0.001	-0.001	0.000	0.000	0.000
177	A	218	GLY	0	0.024	0.014	55.070	0.000	0.000	0.000	0.000	0.000
178	A	219	VAL	0	-0.044	-0.021	58.418	-0.001	-0.001	0.000	0.000	0.000
179	A	220	PRO	0	-0.018	-0.006	58.482	-0.002	-0.002	0.000	0.000	0.000
180	A	221	LEU	0	0.016	0.011	59.405	-0.001	-0.001	0.000	0.000	0.000
181	A	222	LYS	1	0.908	0.970	63.245	-0.027	-0.027	0.000	0.000	0.000
182	A	223	ILE	0	-0.005	-0.003	61.365	0.000	0.000	0.000	0.000	0.000
183	A	224	ASP	-1	-0.834	-0.916	65.698	0.024	0.024	0.000	0.000	0.000
184	A	225	PHE	0	0.018	-0.009	62.046	0.001	0.001	0.000	0.000	0.000
185	A	226	ASP	-1	-0.886	-0.941	68.095	0.024	0.024	0.000	0.000	0.000
186	A	227	ALA	0	0.025	0.015	71.459	0.000	0.000	0.000	0.000	0.000
187	A	228	VAL	0	-0.057	-0.022	68.162	0.000	0.000	0.000	0.000	0.000
188	A	229	HIS	1	0.789	0.854	66.803	-0.029	-0.029	0.000	0.000	0.000
189	A	230	LYS	1	0.965	0.990	72.093	-0.021	-0.021	0.000	0.000	0.000
190	A	231	GLY	0	0.003	0.007	74.480	-0.001	-0.001	0.000	0.000	0.000
191	A	232	GLU	-1	-0.987	-0.989	75.676	0.021	0.021	0.000	0.000	0.000
192	A	233	LYS	1	0.905	0.944	71.733	-0.026	-0.026	0.000	0.000	0.000
193	A	234	GLN	0	-0.045	-0.033	70.778	0.001	0.001	0.000	0.000	0.000
194	A	235	THR	0	0.021	-0.012	65.517	0.000	0.000	0.000	0.000	0.000
195	A	236	GLN	0	-0.074	-0.038	63.130	0.002	0.002	0.000	0.000	0.000
196	A	237	ILE	0	-0.013	0.004	58.837	-0.001	-0.001	0.000	0.000	0.000
197	A	238	VAL	0	0.013	0.002	58.499	0.001	0.001	0.000	0.000	0.000
198	A	239	ASN	0	-0.015	0.006	51.450	-0.002	-0.002	0.000	0.000	0.000
199	A	240	PHE	0	0.032	-0.008	55.182	0.001	0.001	0.000	0.000	0.000
200	A	241	LYS	1	0.942	0.976	47.436	-0.067	-0.067	0.000	0.000	0.000
201	A	242	GLN	0	-0.003	-0.012	52.024	-0.001	-0.001	0.000	0.000	0.000
202	A	243	THR	0	0.018	0.014	45.575	0.001	0.001	0.000	0.000	0.000
203	A	244	TYR	0	-0.053	-0.029	47.627	0.000	0.000	0.000	0.000	0.000
204	A	245	TYR	0	0.042	0.021	42.177	-0.001	-0.001	0.000	0.000	0.000
205	A	246	THR	0	-0.061	-0.043	39.238	-0.003	-0.003	0.000	0.000	0.000
206	A	247	VAL	0	-0.022	0.000	35.640	0.003	0.003	0.000	0.000	0.000
207	A	248	SER	0	0.004	-0.024	33.936	-0.003	-0.003	0.000	0.000	0.000
208	A	249	VAL	0	-0.057	-0.031	29.027	0.001	0.001	0.000	0.000	0.000
209	A	250	ASP	-1	-0.890	-0.943	27.797	0.194	0.194	0.000	0.000	0.000
210	A	251	ALA	0	-0.028	-0.018	27.186	0.004	0.004	0.000	0.000	0.000
211	A	252	PRO	0	-0.016	-0.020	24.009	0.011	0.011	0.000	0.000	0.000
212	A	253	ASP	-1	-0.933	-0.925	19.761	0.468	0.468	0.000	0.000	0.000
213	A	254	SER	0	-0.020	-0.025	18.807	0.008	0.008	0.000	0.000	0.000
214	A	255	PRO	0	-0.011	0.008	20.859	-0.005	-0.005	0.000	0.000	0.000
215	A	256	ALA	0	-0.080	-0.056	16.951	-0.009	-0.009	0.000	0.000	0.000
216	A	257	ASP	-1	-0.817	-0.936	17.719	0.444	0.444	0.000	0.000	0.000
217	A	258	PHE	0	0.028	0.064	19.129	-0.045	-0.045	0.000	0.000	0.000
218	A	259	PHE	0	-0.070	-0.046	19.358	-0.040	-0.040	0.000	0.000	0.000
219	A	260	ALA	0	0.010	-0.001	16.750	0.038	0.038	0.000	0.000	0.000
220	A	261	PRO	0	0.044	0.000	12.063	0.012	0.012	0.000	0.000	0.000
221	A	263	THR	0	0.024	0.007	13.190	-0.103	-0.103	0.000	0.000	0.000
222	A	264	THR	0	-0.003	-0.004	15.647	-0.052	-0.052	0.000	0.000	0.000
223	A	265	PRO	0	0.112	0.055	17.047	-0.016	-0.016	0.000	0.000	0.000
224	A	266	ASP	-1	-0.886	-0.945	20.079	0.082	0.082	0.000	0.000	0.000
225	A	267	SER	0	-0.056	-0.022	20.436	-0.029	-0.029	0.000	0.000	0.000
226	A	268	LEU	0	-0.065	-0.022	22.250	-0.010	-0.010	0.000	0.000	0.000
227	A	269	LYS	1	1.020	1.022	24.336	-0.101	-0.101	0.000	0.000	0.000
228	A	270	ASN	0	-0.048	-0.034	24.837	-0.006	-0.006	0.000	0.000	0.000
229	A	271	ARG	1	0.969	0.983	25.517	-0.088	-0.088	0.000	0.000	0.000
230	A	272	GLY	0	-0.040	-0.014	29.630	-0.002	-0.002	0.000	0.000	0.000
231	A	273	VAL	0	-0.008	0.008	27.190	-0.001	-0.001	0.000	0.000	0.000
232	A	274	ASP	-1	-0.799	-0.890	27.748	0.099	0.099	0.000	0.000	0.000
233	A	275	ASN	0	0.021	0.012	29.833	-0.004	-0.004	0.000	0.000	0.000
234	A	276	LYS	1	0.971	0.986	32.007	-0.066	-0.066	0.000	0.000	0.000
235	A	277	ARG	1	0.825	0.924	33.125	-0.081	-0.081	0.000	0.000	0.000
236	A	278	PRO	0	0.058	0.046	30.732	0.006	0.006	0.000	0.000	0.000
237	A	279	PRO	0	0.004	0.005	26.985	-0.008	-0.008	0.000	0.000	0.000
238	A	280	VAL	0	-0.001	-0.006	30.053	0.004	0.004	0.000	0.000	0.000
239	A	281	TYR	0	-0.014	-0.042	29.171	-0.003	-0.003	0.000	0.000	0.000
240	A	282	VAL	0	-0.043	-0.010	31.391	-0.005	-0.005	0.000	0.000	0.000
241	A	283	SER	0	0.084	0.060	32.816	0.005	0.005	0.000	0.000	0.000
242	A	284	ASN	0	-0.019	-0.011	33.856	-0.002	-0.002	0.000	0.000	0.000
243	A	285	VAL	0	-0.018	-0.012	36.826	-0.004	-0.004	0.000	0.000	0.000
244	A	286	ALA	0	0.032	0.032	39.579	0.001	0.001	0.000	0.000	0.000
245	A	287	TYR	0	0.022	-0.013	39.536	-0.001	-0.001	0.000	0.000	0.000
246	A	288	GLY	0	0.028	-0.001	44.940	0.000	0.000	0.000	0.000	0.000
247	A	289	ARG	1	0.894	0.960	48.698	-0.047	-0.047	0.000	0.000	0.000
248	A	290	SER	0	0.048	0.020	50.614	0.001	0.001	0.000	0.000	0.000
249	A	291	MET	0	-0.055	-0.020	52.602	-0.003	-0.003	0.000	0.000	0.000
250	A	292	TYR	0	0.042	0.030	52.836	0.001	0.001	0.000	0.000	0.000
251	A	293	VAL	0	-0.001	-0.010	57.803	-0.002	-0.002	0.000	0.000	0.000
252	A	294	LYS	1	0.824	0.899	61.388	-0.029	-0.029	0.000	0.000	0.000
253	A	295	PHE	0	0.023	-0.002	62.759	-0.001	-0.001	0.000	0.000	0.000
254	A	296	ASP	-1	-0.860	-0.941	67.022	0.029	0.029	0.000	0.000	0.000
255	A	297	THR	0	-0.005	-0.004	70.057	-0.001	-0.001	0.000	0.000	0.000
256	A	298	THR	0	0.018	0.007	73.714	0.000	0.000	0.000	0.000	0.000
257	A	299	SER	0	-0.036	-0.013	76.070	-0.001	-0.001	0.000	0.000	0.000
258	A	300	LYS	1	0.918	0.970	75.994	-0.022	-0.022	0.000	0.000	0.000
259	A	301	SER	0	-0.078	-0.072	76.026	0.000	0.000	0.000	0.000	0.000
260	A	302	THR	0	0.140	0.081	73.697	0.001	0.001	0.000	0.000	0.000
261	A	303	ASP	-1	-0.853	-0.893	72.150	0.030	0.030	0.000	0.000	0.000
262	A	304	PHE	0	-0.009	-0.002	68.759	0.001	0.001	0.000	0.000	0.000
263	A	305	GLN	0	0.030	-0.006	65.094	0.001	0.001	0.000	0.000	0.000
264	A	306	ALA	0	0.026	0.018	66.796	0.001	0.001	0.000	0.000	0.000
265	A	307	ALA	0	0.023	0.019	68.433	0.001	0.001	0.000	0.000	0.000
266	A	308	VAL	0	-0.004	-0.008	64.883	0.000	0.000	0.000	0.000	0.000
267	A	309	GLU	-1	-0.851	-0.943	60.947	0.046	0.046	0.000	0.000	0.000
268	A	310	ALA	0	-0.018	-0.011	64.391	0.001	0.001	0.000	0.000	0.000
269	A	311	ALA	0	0.018	0.005	66.657	0.000	0.000	0.000	0.000	0.000
270	A	312	ILE	0	-0.054	-0.018	60.565	0.001	0.001	0.000	0.000	0.000
271	A	313	LYS	1	0.866	0.951	60.646	-0.044	-0.044	0.000	0.000	0.000
272	A	314	GLY	0	-0.054	-0.023	63.213	0.001	0.001	0.000	0.000	0.000
273	A	315	VAL	0	0.027	0.007	65.828	-0.001	-0.001	0.000	0.000	0.000
274	A	316	GLU	-1	-0.910	-0.938	68.432	0.031	0.031	0.000	0.000	0.000
275	A	317	ILE	0	-0.044	-0.006	69.922	-0.001	-0.001	0.000	0.000	0.000
276	A	318	LYS	1	0.846	0.884	72.730	-0.031	-0.031	0.000	0.000	0.000
277	A	319	PRO	0	0.108	0.041	75.931	0.000	0.000	0.000	0.000	0.000
278	A	320	ASN	0	-0.020	0.021	78.903	0.000	0.000	0.000	0.000	0.000
279	A	321	THR	0	-0.012	-0.023	79.319	-0.001	-0.001	0.000	0.000	0.000
280	A	322	GLU	-1	-0.915	-0.965	75.577	0.030	0.030	0.000	0.000	0.000
281	A	323	PHE	0	0.067	0.029	71.778	0.000	0.000	0.000	0.000	0.000
282	A	324	HIS	0	-0.012	0.014	75.277	0.000	0.000	0.000	0.000	0.000
283	A	325	ARG	1	0.982	0.973	76.925	-0.025	-0.025	0.000	0.000	0.000
284	A	326	ILE	0	-0.004	0.003	73.381	-0.001	-0.001	0.000	0.000	0.000
285	A	327	LEU	0	0.013	0.019	70.581	0.000	0.000	0.000	0.000	0.000
286	A	328	GLN	0	-0.027	-0.010	73.971	0.001	0.001	0.000	0.000	0.000
287	A	329	ASN	0	-0.075	-0.035	76.130	-0.001	-0.001	0.000	0.000	0.000
288	A	330	THR	0	-0.021	-0.006	69.815	0.000	0.000	0.000	0.000	0.000
289	A	331	SER	0	-0.011	0.008	71.149	0.000	0.000	0.000	0.000	0.000
290	A	332	VAL	0	-0.011	-0.017	65.609	0.001	0.001	0.000	0.000	0.000
291	A	333	CYS	0	-0.147	-0.053	65.168	0.000	0.000	0.000	0.000	0.000
292	A	334	ALA	0	0.039	0.020	61.373	0.001	0.001	0.000	0.000	0.000
293	A	335	VAL	0	0.004	0.000	57.557	-0.001	-0.001	0.000	0.000	0.000
294	A	336	ILE	0	0.010	-0.006	55.548	0.002	0.002	0.000	0.000	0.000
295	A	337	LEU	0	-0.039	-0.021	51.492	-0.002	-0.002	0.000	0.000	0.000
296	A	338	GLY	0	0.005	-0.007	51.089	0.001	0.001	0.000	0.000	0.000
297	A	339	GLY	0	0.021	0.013	49.787	0.002	0.002	0.000	0.000	0.000
298	A	340	SER	0	0.016	0.016	50.690	0.000	0.000	0.000	0.000	0.000
299	A	341	ALA	0	0.003	-0.010	53.298	-0.002	-0.002	0.000	0.000	0.000
300	A	342	ASN	0	-0.007	-0.006	55.249	-0.002	-0.002	0.000	0.000	0.000
301	A	343	GLY	0	0.030	0.027	57.021	-0.001	-0.001	0.000	0.000	0.000
302	A	344	ALA	0	-0.025	-0.015	59.295	0.000	0.000	0.000	0.000	0.000
303	A	345	ALA	0	0.023	0.032	61.004	0.000	0.000	0.000	0.000	0.000
304	A	346	LYS	1	0.932	0.936	63.149	-0.028	-0.028	0.000	0.000	0.000
305	A	347	VAL	0	0.002	0.008	65.625	0.000	0.000	0.000	0.000	0.000
306	A	349	THR	0	-0.006	-0.002	67.599	-0.001	-0.001	0.000	0.000	0.000
307	A	350	GLY	0	0.093	0.052	69.350	0.000	0.000	0.000	0.000	0.000
308	A	351	ASN	0	0.059	0.037	70.378	0.000	0.000	0.000	0.000	0.000
309	A	352	ILE	0	0.070	0.008	68.106	0.001	0.001	0.000	0.000	0.000
310	A	353	ASP	-1	-0.858	-0.928	68.056	0.032	0.032	0.000	0.000	0.000
311	A	354	THR	0	-0.062	-0.020	66.263	0.000	0.000	0.000	0.000	0.000
312	A	355	LEU	0	-0.021	-0.008	62.038	0.001	0.001	0.000	0.000	0.000
313	A	356	LYS	1	0.957	0.968	63.615	-0.037	-0.037	0.000	0.000	0.000
314	A	357	ALA	0	0.028	0.028	64.332	0.001	0.001	0.000	0.000	0.000
315	A	358	LEU	0	-0.003	-0.005	60.966	0.001	0.001	0.000	0.000	0.000
316	A	359	ILE	0	-0.034	-0.019	59.000	0.002	0.002	0.000	0.000	0.000
317	A	360	GLN	0	0.013	-0.004	59.098	0.002	0.002	0.000	0.000	0.000
318	A	361	GLU	-1	-0.953	-0.958	59.288	0.038	0.038	0.000	0.000	0.000
319	A	362	GLY	0	-0.021	-0.010	56.217	0.001	0.001	0.000	0.000	0.000
320	A	363	ALA	0	-0.020	-0.001	54.973	0.003	0.003	0.000	0.000	0.000
321	A	364	ASN	0	0.011	-0.015	54.055	0.001	0.001	0.000	0.000	0.000
322	A	365	LEU	0	0.016	0.037	48.038	-0.001	-0.001	0.000	0.000	0.000
323	A	366	SER	0	0.048	0.029	52.707	0.000	0.000	0.000	0.000	0.000
324	A	367	THR	0	-0.035	-0.106	50.597	-0.002	-0.002	0.000	0.000	0.000
325	A	368	SER	0	-0.035	0.061	51.331	-0.001	-0.001	0.000	0.000	0.000
326	A	369	SER	0	-0.009	0.001	51.732	-0.002	-0.002	0.000	0.000	0.000
327	A	370	PRO	0	-0.024	-0.007	48.326	0.002	0.002	0.000	0.000	0.000
328	A	371	ALA	0	0.036	0.011	44.853	-0.001	-0.001	0.000	0.000	0.000
329	A	372	VAL	0	-0.012	-0.006	45.479	-0.001	-0.001	0.000	0.000	0.000
330	A	373	PRO	0	0.002	0.011	42.198	0.001	0.001	0.000	0.000	0.000
331	A	374	ILE	0	-0.012	-0.011	44.320	-0.004	-0.004	0.000	0.000	0.000
332	A	375	ALA	0	-0.021	-0.028	44.387	-0.003	-0.003	0.000	0.000	0.000
333	A	376	TYR	0	-0.029	-0.016	38.448	0.005	0.005	0.000	0.000	0.000
334	A	377	THR	0	0.005	0.011	37.792	-0.005	-0.005	0.000	0.000	0.000
335	A	378	THR	0	-0.037	-0.023	35.344	0.005	0.005	0.000	0.000	0.000
336	A	379	SER	0	0.041	0.002	32.468	-0.006	-0.006	0.000	0.000	0.000
337	A	380	PHE	0	0.014	-0.003	31.348	0.002	0.002	0.000	0.000	0.000
338	A	381	VAL	0	-0.004	-0.006	25.275	0.007	0.007	0.000	0.000	0.000
339	A	382	LYS	1	0.835	0.948	26.494	-0.141	-0.141	0.000	0.000	0.000
340	A	383	ASP	-1	-0.773	-0.910	26.772	0.172	0.172	0.000	0.000	0.000
341	A	384	ASN	0	-0.038	-0.005	26.483	-0.001	-0.001	0.000	0.000	0.000
342	A	385	GLU	-1	-0.907	-0.941	30.425	0.127	0.127	0.000	0.000	0.000
343	A	386	VAL	0	-0.045	-0.028	33.973	-0.002	-0.002	0.000	0.000	0.000
344	A	387	ALA	0	-0.021	-0.001	36.152	-0.003	-0.003	0.000	0.000	0.000
345	A	388	THR	0	-0.070	-0.046	37.951	-0.003	-0.003	0.000	0.000	0.000
346	A	389	LEU	0	0.028	0.015	40.802	0.000	0.000	0.000	0.000	0.000
347	A	390	GLN	0	0.001	0.008	43.778	-0.004	-0.004	0.000	0.000	0.000
348	A	391	SER	0	-0.027	-0.015	46.766	-0.002	-0.002	0.000	0.000	0.000
349	A	392	ASN	0	0.033	0.016	49.713	0.000	0.000	0.000	0.000	0.000
350	A	393	SER	0	0.017	-0.007	53.038	-0.001	-0.001	0.000	0.000	0.000
351	A	394	ASP	-1	-0.823	-0.907	56.159	0.038	0.038	0.000	0.000	0.000
352	A	395	TYR	0	-0.047	-0.039	59.713	0.000	0.000	0.000	0.000	0.000
353	A	396	ILE	0	0.024	0.026	62.550	0.000	0.000	0.000	0.000	0.000
354	A	397	GLU	-1	-0.916	-0.975	65.335	0.035	0.035	0.000	0.000	0.000
355	A	398	THR	0	0.004	0.015	67.161	-0.001	-0.001	0.000	0.000	0.000
356	A	399	LYS	1	0.921	0.980	68.276	-0.031	-0.031	0.000	0.000	0.000
357	A	400	VAL	0	0.014	0.000	72.337	-0.001	-0.001	0.000	0.000	0.000
358	A	401	SER	0	-0.006	0.008	75.672	0.001	0.001	0.000	0.000	0.000
359	A	402	SER	0	0.013	0.009	78.470	-0.001	-0.001	0.000	0.000	0.000
360	A	403	TYR	0	0.022	0.028	81.983	0.000	0.000	0.000	0.000	0.000
361	A	404	ARG	1	0.923	0.967	85.152	-0.020	-0.020	0.000	0.000	0.000
362	A	405	ASN	0	-0.021	-0.010	88.162	0.000	0.000	0.000	0.000	0.000
363	A	406	GLY	0	0.033	0.020	91.509	0.000	0.000	0.000	0.000	0.000
364	A	407	TYR	0	-0.056	-0.031	93.886	0.000	0.000	0.000	0.000	0.000
365	A	408	LEU	0	-0.014	-0.003	97.645	0.000	0.000	0.000	0.000	0.000
366	A	409	THR	0	-0.016	-0.008	100.103	0.000	0.000	0.000	0.000	0.000
367	A	410	LEU	0	-0.029	-0.014	103.559	0.000	0.000	0.000	0.000	0.000
368	A	411	ASP	-1	-0.798	-0.892	106.517	0.013	0.013	0.000	0.000	0.000
369	A	412	HIS	1	0.796	0.904	109.616	-0.013	-0.013	0.000	0.000	0.000
370	A	413	ARG	1	0.972	0.979	112.484	-0.013	-0.013	0.000	0.000	0.000
371	A	414	GLY	0	0.001	0.000	115.413	0.000	0.000	0.000	0.000	0.000
372	A	415	ALA	0	-0.019	0.014	116.989	0.000	0.000	0.000	0.000	0.000
373	A	416	TYR	0	-0.016	-0.028	114.190	0.000	0.000	0.000	0.000	0.000
374	A	417	VAL	0	-0.030	-0.007	116.904	0.000	0.000	0.000	0.000	0.000
375	A	418	ALA	0	0.018	0.014	112.401	0.000	0.000	0.000	0.000	0.000
376	A	419	ARG	1	0.900	0.964	111.063	-0.014	-0.014	0.000	0.000	0.000
377	A	420	TYR	0	0.065	0.027	106.225	0.000	0.000	0.000	0.000	0.000
378	A	421	TYR	0	-0.056	-0.025	104.670	0.000	0.000	0.000	0.000	0.000
379	A	422	ILE	0	-0.017	-0.019	99.819	0.000	0.000	0.000	0.000	0.000
380	A	423	TYR	0	0.007	-0.008	98.212	0.000	0.000	0.000	0.000	0.000
381	A	424	TRP	0	-0.043	-0.015	93.271	0.000	0.000	0.000	0.000	0.000
382	A	425	ASP	-1	-0.831	-0.908	90.410	0.020	0.020	0.000	0.000	0.000
383	A	426	GLU	-1	-0.879	-0.959	89.729	0.019	0.019	0.000	0.000	0.000
384	A	427	TYR	0	-0.020	-0.026	84.005	0.000	0.000	0.000	0.000	0.000
385	A	428	GLY	0	0.006	0.005	84.173	0.000	0.000	0.000	0.000	0.000
386	A	429	THR	0	-0.001	0.001	78.991	0.000	0.000	0.000	0.000	0.000
387	A	430	GLU	-1	-0.946	-0.996	81.835	0.021	0.021	0.000	0.000	0.000
388	A	431	ILE	0	-0.050	-0.019	79.289	0.001	0.001	0.000	0.000	0.000
389	A	432	ASP	-1	-0.891	-0.924	75.619	0.028	0.028	0.000	0.000	0.000
390	A	433	GLY	0	0.029	0.003	76.326	0.000	0.000	0.000	0.000	0.000
391	A	434	THR	0	-0.055	-0.026	77.351	0.000	0.000	0.000	0.000	0.000
392	A	435	PRO	0	-0.007	0.015	79.480	-0.001	-0.001	0.000	0.000	0.000
393	A	436	TYR	0	-0.007	-0.002	82.147	-0.001	-0.001	0.000	0.000	0.000
394	A	437	VAL	0	0.019	0.002	85.921	0.000	0.000	0.000	0.000	0.000
395	A	438	ARG	1	0.932	0.977	88.672	-0.019	-0.019	0.000	0.000	0.000
396	A	439	SER	0	0.058	0.030	92.229	0.000	0.000	0.000	0.000	0.000
397	A	440	ARG	1	0.823	0.914	94.239	-0.018	-0.018	0.000	0.000	0.000
398	A	441	ALA	0	0.015	-0.013	97.467	0.000	0.000	0.000	0.000	0.000
399	A	442	TRP	0	0.022	0.010	100.910	0.000	0.000	0.000	0.000	0.000
400	A	443	GLU	-1	-0.870	-0.937	102.714	0.014	0.014	0.000	0.000	0.000
401	A	444	GLY	0	-0.086	-0.052	105.286	0.000	0.000	0.000	0.000	0.000
402	A	445	ASN	0	0.089	0.067	103.405	0.000	0.000	0.000	0.000	0.000
403	A	446	GLY	0	0.039	0.038	107.292	0.000	0.000	0.000	0.000	0.000
404	A	447	LYS	1	0.908	0.939	109.968	-0.013	-0.013	0.000	0.000	0.000
405	A	448	TYR	0	0.006	0.000	112.825	0.000	0.000	0.000	0.000	0.000
406	A	449	ARG	1	0.830	0.930	109.581	-0.013	-0.013	0.000	0.000	0.000
407	A	450	THR	0	0.019	-0.010	115.061	0.000	0.000	0.000	0.000	0.000
408	A	451	ALA	0	0.027	0.016	117.459	0.000	0.000	0.000	0.000	0.000
409	A	452	HIS	0	0.009	0.015	113.028	0.000	0.000	0.000	0.000	0.000
410	A	453	PHE	0	-0.024	-0.008	109.235	0.000	0.000	0.000	0.000	0.000
411	A	454	ASN	0	-0.039	-0.045	108.765	0.000	0.000	0.000	0.000	0.000
412	A	455	THR	0	0.013	0.010	106.442	0.000	0.000	0.000	0.000	0.000
413	A	456	THR	0	-0.002	-0.004	102.509	0.000	0.000	0.000	0.000	0.000
414	A	457	ILE	0	0.002	0.010	99.630	0.000	0.000	0.000	0.000	0.000
415	A	458	GLN	0	0.028	0.008	96.614	0.000	0.000	0.000	0.000	0.000
416	A	459	PHE	0	0.002	-0.001	94.013	0.000	0.000	0.000	0.000	0.000
417	A	460	LYS	1	1.007	0.991	90.260	-0.018	-0.018	0.000	0.000	0.000
418	A	461	GLY	0	0.050	0.007	88.362	0.000	0.000	0.000	0.000	0.000
419	A	462	ASN	0	-0.030	-0.004	86.000	0.000	0.000	0.000	0.000	0.000
420	A	463	VAL	0	-0.047	0.001	87.359	0.000	0.000	0.000	0.000	0.000
421	A	464	ARG	1	0.957	0.977	81.985	-0.024	-0.024	0.000	0.000	0.000
422	A	465	ASN	0	-0.014	-0.012	88.635	0.000	0.000	0.000	0.000	0.000
423	A	466	LEU	0	-0.006	0.014	91.747	0.000	0.000	0.000	0.000	0.000
424	A	467	ARG	1	0.983	0.977	94.855	-0.019	-0.019	0.000	0.000	0.000
425	A	468	ILE	0	-0.028	-0.019	98.017	0.000	0.000	0.000	0.000	0.000
426	A	469	LYS	1	0.974	1.008	101.411	-0.016	-0.016	0.000	0.000	0.000
427	A	470	LEU	0	-0.053	-0.013	104.683	0.000	0.000	0.000	0.000	0.000
428	A	471	VAL	0	-0.037	-0.030	108.131	0.000	0.000	0.000	0.000	0.000
429	A	472	GLU	-1	-0.815	-0.925	110.991	0.013	0.013	0.000	0.000	0.000
430	A	473	LYS	1	0.913	0.952	114.625	-0.012	-0.012	0.000	0.000	0.000
431	A	474	THR	0	0.022	-0.004	117.872	0.000	0.000	0.000	0.000	0.000
432	A	475	GLY	0	0.045	0.037	119.720	0.000	0.000	0.000	0.000	0.000
433	A	476	LEU	0	-0.062	-0.032	122.318	0.000	0.000	0.000	0.000	0.000
434	A	477	VAL	0	-0.024	-0.017	120.264	0.000	0.000	0.000	0.000	0.000
435	A	478	TRP	0	0.038	0.005	119.680	0.000	0.000	0.000	0.000	0.000
436	A	479	GLU	-1	-0.850	-0.908	119.262	0.012	0.012	0.000	0.000	0.000
437	A	480	PRO	0	-0.052	-0.017	114.486	0.000	0.000	0.000	0.000	0.000
438	A	481	TRP	0	-0.023	-0.029	113.438	0.000	0.000	0.000	0.000	0.000
439	A	482	ARG	1	0.973	1.007	113.602	-0.013	-0.013	0.000	0.000	0.000
440	A	483	THR	0	-0.007	-0.016	106.913	0.000	0.000	0.000	0.000	0.000
441	A	484	VAL	0	0.010	0.012	108.910	0.000	0.000	0.000	0.000	0.000
442	A	485	TYR	0	-0.060	-0.094	100.192	0.000	0.000	0.000	0.000	0.000
443	A	486	ASP	-1	-0.869	-0.946	102.141	0.017	0.017	0.000	0.000	0.000
444	A	487	ARG	1	0.920	0.965	96.004	-0.018	-0.018	0.000	0.000	0.000
445	A	488	SER	0	-0.024	-0.018	95.941	0.000	0.000	0.000	0.000	0.000
446	A	489	ASP	-1	-0.841	-0.913	91.212	0.021	0.021	0.000	0.000	0.000
447	A	490	LEU	0	-0.040	-0.001	91.764	0.000	0.000	0.000	0.000	0.000
448	A	491	PRO	0	-0.001	-0.003	89.283	0.000	0.000	0.000	0.000	0.000
449	A	492	LEU	0	0.040	0.015	89.862	-0.001	-0.001	0.000	0.000	0.000
450	A	493	VAL	0	-0.016	0.005	90.000	0.000	0.000	0.000	0.000	0.000
451	A	494	ARG	1	0.964	0.977	91.971	-0.017	-0.017	0.000	0.000	0.000
452	A	495	GLN	0	-0.007	-0.032	93.146	0.000	0.000	0.000	0.000	0.000
453	A	496	ARG	1	0.916	0.980	94.070	-0.018	-0.018	0.000	0.000	0.000
454	A	497	THR	0	-0.014	0.008	98.706	0.000	0.000	0.000	0.000	0.000
455	A	498	ILE	0	0.031	0.020	101.207	0.000	0.000	0.000	0.000	0.000
456	A	499	SER	0	0.005	0.006	104.603	0.000	0.000	0.000	0.000	0.000
457	A	500	ASN	0	-0.008	0.007	108.149	0.000	0.000	0.000	0.000	0.000
458	A	501	TRP	0	0.050	0.009	109.361	0.000	0.000	0.000	0.000	0.000
459	A	502	GLY	0	0.011	0.019	114.378	0.000	0.000	0.000	0.000	0.000
460	A	503	THR	0	0.012	-0.009	117.078	0.000	0.000	0.000	0.000	0.000
461	A	504	THR	0	0.031	0.018	118.153	0.000	0.000	0.000	0.000	0.000
462	A	505	LEU	0	0.043	0.025	118.267	0.000	0.000	0.000	0.000	0.000
463	A	506	TRP	0	-0.028	-0.021	116.960	0.000	0.000	0.000	0.000	0.000
464	A	507	PRO	0	-0.016	0.015	113.430	0.000	0.000	0.000	0.000	0.000
465	A	508	ARG	1	0.927	0.954	111.612	-0.013	-0.013	0.000	0.000	0.000
466	A	509	VAL	0	0.013	-0.002	106.318	0.000	0.000	0.000	0.000	0.000
467	A	510	ALA	0	-0.004	0.007	105.527	0.000	0.000	0.000	0.000	0.000
468	A	511	GLU	-1	-0.779	-0.876	99.331	0.018	0.018	0.000	0.000	0.000
469	A	512	THR	0	-0.022	-0.007	100.594	0.000	0.000	0.000	0.000	0.000
470	A	513	VAL	0	0.009	0.009	94.791	0.000	0.000	0.000	0.000	0.000
471	A	514	LYS	1	0.983	0.990	95.044	-0.017	-0.017	0.000	0.000	0.000
472	A	515	ASN	0	0.008	0.015	90.135	0.000	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:42:THR)