FMO DATABASE

FMODB ID: K35J3

Calculation Name: 2RA1-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2RA1

Chain ID: A

ChEMBL ID:

UniProt ID: O68840

Base Structure: X-ray

Registration Date: 2023-06-20

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	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	412
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-5243096.556229
FMO2-HF: Nuclear repulsion	5087761.818192
FMO2-HF: Total energy	-155334.738037
FMO2-MP2: Total energy	-155797.404587

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:32:THR)

Summations of interaction energy for fragment #1(A:32: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.
0.37	2.187	0.29	-0.54	-1.567	0.001

Interaction energy analysis for fragmet #1(A:32:THR)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.038 / q_NPA : -0.001

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	34	VAL	0	0.032	-0.007	3.405	-0.206	0.670	0.014	-0.232	-0.658	0.002
4	A	35	ALA	0	-0.008	-0.001	6.127	0.359	0.359	0.000	0.000	0.000	0.000
5	A	36	THR	0	0.023	-0.008	3.811	-0.105	0.110	0.001	-0.032	-0.184	0.000
6	A	37	VAL	0	0.007	0.009	2.532	-0.353	0.318	0.276	-0.271	-0.676	-0.001
7	A	38	VAL	0	-0.001	-0.006	4.823	0.422	0.477	-0.001	-0.005	-0.049	0.000
8	A	39	SER	0	-0.060	-0.019	8.033	0.149	0.149	0.000	0.000	0.000	0.000
9	A	40	GLN	0	0.017	-0.002	5.327	-0.089	-0.089	0.000	0.000	0.000	0.000
10	A	41	ALA	0	0.015	0.015	8.601	0.067	0.067	0.000	0.000	0.000	0.000
11	A	42	LYS	1	0.847	0.895	10.369	0.157	0.157	0.000	0.000	0.000	0.000
12	A	43	ALA	0	-0.005	0.006	11.862	0.016	0.016	0.000	0.000	0.000	0.000
13	A	44	GLN	0	-0.011	-0.008	11.863	0.015	0.015	0.000	0.000	0.000	0.000
14	A	45	MET	0	-0.041	-0.005	13.882	-0.002	-0.002	0.000	0.000	0.000	0.000
15	A	46	LYS	1	0.928	0.972	16.480	-0.016	-0.016	0.000	0.000	0.000	0.000
16	A	47	GLU	-1	-0.891	-0.936	16.526	0.128	0.128	0.000	0.000	0.000	0.000
17	A	48	ALA	0	0.025	0.014	18.341	0.000	0.000	0.000	0.000	0.000	0.000
18	A	49	TYR	0	-0.035	-0.036	20.214	-0.006	-0.006	0.000	0.000	0.000	0.000
19	A	50	TYR	0	-0.070	-0.038	19.250	-0.009	-0.009	0.000	0.000	0.000	0.000
20	A	51	THR	0	0.035	0.020	21.417	0.001	0.001	0.000	0.000	0.000	0.000
21	A	52	TYR	0	0.053	-0.002	23.871	-0.003	-0.003	0.000	0.000	0.000	0.000
22	A	53	SER	0	-0.052	-0.021	25.754	-0.001	-0.001	0.000	0.000	0.000	0.000
23	A	54	HIS	1	0.944	0.964	23.150	-0.078	-0.078	0.000	0.000	0.000	0.000
24	A	55	THR	0	0.130	0.077	27.468	-0.002	-0.002	0.000	0.000	0.000	0.000
25	A	56	VAL	0	-0.040	-0.001	29.800	-0.003	-0.003	0.000	0.000	0.000	0.000
26	A	57	THR	0	-0.110	-0.059	30.589	-0.005	-0.005	0.000	0.000	0.000	0.000
27	A	58	GLU	-1	-0.959	-0.980	27.891	0.070	0.070	0.000	0.000	0.000	0.000
28	A	59	THR	0	-0.043	-0.037	32.086	-0.002	-0.002	0.000	0.000	0.000	0.000
29	A	60	GLY	0	0.009	0.021	34.727	-0.002	-0.002	0.000	0.000	0.000	0.000
30	A	61	GLN	0	-0.031	-0.013	34.555	-0.001	-0.001	0.000	0.000	0.000	0.000
31	A	62	PHE	0	0.001	-0.026	32.453	0.000	0.000	0.000	0.000	0.000	0.000
32	A	63	PRO	0	-0.011	0.022	28.083	0.001	0.001	0.000	0.000	0.000	0.000
33	A	64	ASP	-1	-0.736	-0.852	29.373	0.069	0.069	0.000	0.000	0.000	0.000
34	A	65	ILE	0	-0.005	-0.016	28.705	0.004	0.004	0.000	0.000	0.000	0.000
35	A	66	LYS	1	0.871	0.911	28.043	-0.073	-0.073	0.000	0.000	0.000	0.000
36	A	67	ASP	-1	-0.842	-0.902	24.902	0.110	0.110	0.000	0.000	0.000	0.000
37	A	68	VAL	0	-0.023	-0.013	23.543	0.007	0.007	0.000	0.000	0.000	0.000
38	A	69	TYR	0	-0.011	-0.008	23.759	-0.001	-0.001	0.000	0.000	0.000	0.000
39	A	70	ALA	0	0.003	0.010	21.547	0.004	0.004	0.000	0.000	0.000	0.000
40	A	71	ALA	0	0.015	0.002	19.248	0.012	0.012	0.000	0.000	0.000	0.000
41	A	72	TYR	0	-0.019	-0.017	18.901	-0.002	-0.002	0.000	0.000	0.000	0.000
42	A	73	ASN	0	-0.024	-0.028	19.668	-0.011	-0.011	0.000	0.000	0.000	0.000
43	A	74	LYS	1	0.972	0.993	13.479	-0.248	-0.248	0.000	0.000	0.000	0.000
44	A	75	ALA	0	0.020	0.021	14.612	0.005	0.005	0.000	0.000	0.000	0.000
45	A	76	LYS	1	0.969	0.988	15.253	-0.081	-0.081	0.000	0.000	0.000	0.000
46	A	77	GLN	0	-0.012	-0.003	14.286	-0.030	-0.030	0.000	0.000	0.000	0.000
47	A	78	ALA	0	-0.004	0.002	11.039	0.015	0.015	0.000	0.000	0.000	0.000
48	A	79	TYR	0	-0.001	-0.013	11.032	-0.061	-0.061	0.000	0.000	0.000	0.000
49	A	80	ALA	0	0.018	0.007	12.849	-0.039	-0.039	0.000	0.000	0.000	0.000
50	A	81	ASN	0	-0.032	-0.021	7.556	-0.119	-0.119	0.000	0.000	0.000	0.000
51	A	82	ALA	0	0.049	0.019	8.533	-0.049	-0.049	0.000	0.000	0.000	0.000
52	A	83	VAL	0	0.013	0.008	9.592	-0.108	-0.108	0.000	0.000	0.000	0.000
53	A	84	ALA	0	-0.004	0.001	10.642	-0.049	-0.049	0.000	0.000	0.000	0.000
54	A	85	VAL	0	-0.025	-0.015	5.129	0.008	0.008	0.000	0.000	0.000	0.000
55	A	86	VAL	0	0.005	0.008	8.075	-0.177	-0.177	0.000	0.000	0.000	0.000
56	A	87	ASN	0	-0.020	-0.030	10.496	-0.015	-0.015	0.000	0.000	0.000	0.000
57	A	88	LYS	1	0.900	0.973	6.205	0.338	0.338	0.000	0.000	0.000	0.000
58	A	89	ALA	0	0.003	-0.010	7.037	0.003	0.003	0.000	0.000	0.000	0.000
59	A	90	GLY	0	0.039	0.030	9.086	-0.126	-0.126	0.000	0.000	0.000	0.000
60	A	91	GLY	0	-0.004	-0.001	11.369	0.026	0.026	0.000	0.000	0.000	0.000
61	A	92	ALA	0	0.022	0.004	13.860	0.034	0.034	0.000	0.000	0.000	0.000
62	A	93	LYS	1	0.973	0.985	13.302	0.384	0.384	0.000	0.000	0.000	0.000
63	A	94	LYS	1	0.918	0.979	14.352	0.198	0.198	0.000	0.000	0.000	0.000
64	A	95	ASP	-1	-0.821	-0.925	15.390	-0.158	-0.158	0.000	0.000	0.000	0.000
65	A	96	ALA	0	-0.014	-0.006	17.188	0.018	0.018	0.000	0.000	0.000	0.000
66	A	97	TYR	0	-0.001	-0.014	10.850	0.015	0.015	0.000	0.000	0.000	0.000
67	A	98	LEU	0	-0.009	-0.004	14.194	0.020	0.020	0.000	0.000	0.000	0.000
68	A	99	ALA	0	0.068	0.041	16.116	0.027	0.027	0.000	0.000	0.000	0.000
69	A	100	ASP	-1	-0.827	-0.890	14.986	-0.116	-0.116	0.000	0.000	0.000	0.000
70	A	101	LEU	0	-0.023	-0.029	11.256	0.026	0.026	0.000	0.000	0.000	0.000
71	A	102	GLN	0	-0.045	-0.024	15.367	0.019	0.019	0.000	0.000	0.000	0.000
72	A	103	ALA	0	0.053	0.030	18.786	0.019	0.019	0.000	0.000	0.000	0.000
73	A	104	ILE	0	-0.066	-0.017	16.122	0.020	0.020	0.000	0.000	0.000	0.000
74	A	105	TYR	0	0.056	-0.005	17.700	0.025	0.025	0.000	0.000	0.000	0.000
75	A	106	GLU	-1	-0.847	-0.917	19.160	-0.017	-0.017	0.000	0.000	0.000	0.000
76	A	107	THR	0	-0.026	-0.006	22.012	0.007	0.007	0.000	0.000	0.000	0.000
77	A	108	TYR	0	-0.058	-0.049	20.032	0.006	0.006	0.000	0.000	0.000	0.000
78	A	109	VAL	0	0.013	0.017	18.628	0.009	0.009	0.000	0.000	0.000	0.000
79	A	110	PHE	0	-0.018	-0.026	22.083	0.004	0.004	0.000	0.000	0.000	0.000
80	A	111	LYS	1	0.915	0.972	23.687	0.008	0.008	0.000	0.000	0.000	0.000
81	A	112	ALA	0	0.003	0.014	26.459	0.003	0.003	0.000	0.000	0.000	0.000
82	A	113	ASN	0	-0.062	-0.037	29.689	-0.001	-0.001	0.000	0.000	0.000	0.000
83	A	114	PRO	0	0.026	0.023	29.720	-0.003	-0.003	0.000	0.000	0.000	0.000
84	A	115	LYS	1	0.963	0.985	30.797	0.011	0.011	0.000	0.000	0.000	0.000
85	A	116	SER	0	0.045	-0.005	31.202	0.002	0.002	0.000	0.000	0.000	0.000
86	A	117	GLY	0	-0.012	-0.005	29.281	-0.002	-0.002	0.000	0.000	0.000	0.000
87	A	118	GLU	-1	-0.847	-0.907	26.608	-0.009	-0.009	0.000	0.000	0.000	0.000
88	A	119	ALA	0	-0.014	-0.005	25.244	0.004	0.004	0.000	0.000	0.000	0.000
89	A	120	ARG	1	0.840	0.928	24.649	-0.013	-0.013	0.000	0.000	0.000	0.000
90	A	121	VAL	0	0.024	0.016	22.380	0.002	0.002	0.000	0.000	0.000	0.000
91	A	122	ALA	0	0.000	-0.001	25.461	0.002	0.002	0.000	0.000	0.000	0.000
92	A	123	THR	0	-0.012	-0.007	27.234	0.001	0.001	0.000	0.000	0.000	0.000
93	A	124	TYR	0	0.015	0.013	28.406	-0.001	-0.001	0.000	0.000	0.000	0.000
94	A	125	ILE	0	0.008	0.001	25.710	0.001	0.001	0.000	0.000	0.000	0.000
95	A	126	ASP	-1	-0.917	-0.951	30.108	0.034	0.034	0.000	0.000	0.000	0.000
96	A	127	ALA	0	-0.015	-0.018	32.953	-0.002	-0.002	0.000	0.000	0.000	0.000
97	A	128	TYR	0	0.006	0.011	32.676	-0.001	-0.001	0.000	0.000	0.000	0.000
98	A	129	ASN	0	0.012	-0.015	31.881	0.001	0.001	0.000	0.000	0.000	0.000
99	A	130	TYR	0	-0.115	-0.078	35.519	-0.002	-0.002	0.000	0.000	0.000	0.000
100	A	131	ALA	0	0.017	-0.004	37.913	-0.001	-0.001	0.000	0.000	0.000	0.000
101	A	132	THR	0	0.034	0.025	36.595	-0.001	-0.001	0.000	0.000	0.000	0.000
102	A	133	LYS	1	0.902	0.957	39.585	-0.030	-0.030	0.000	0.000	0.000	0.000
103	A	134	LEU	0	-0.003	-0.005	41.397	-0.001	-0.001	0.000	0.000	0.000	0.000
104	A	135	ASP	-1	-0.803	-0.876	42.583	0.032	0.032	0.000	0.000	0.000	0.000
105	A	136	LYS	1	0.943	0.978	42.927	-0.032	-0.032	0.000	0.000	0.000	0.000
106	A	137	MET	0	-0.066	-0.026	44.687	-0.001	-0.001	0.000	0.000	0.000	0.000
107	A	138	ARG	1	0.910	0.950	46.345	-0.030	-0.030	0.000	0.000	0.000	0.000
108	A	139	GLN	0	-0.045	-0.032	45.242	-0.001	-0.001	0.000	0.000	0.000	0.000
109	A	140	GLU	-1	-0.911	-0.957	47.859	0.028	0.028	0.000	0.000	0.000	0.000
110	A	141	LEU	0	-0.019	-0.019	50.405	-0.001	-0.001	0.000	0.000	0.000	0.000
111	A	142	LYS	1	0.899	0.942	52.456	-0.025	-0.025	0.000	0.000	0.000	0.000
112	A	143	ALA	0	0.034	0.023	52.844	-0.001	-0.001	0.000	0.000	0.000	0.000
113	A	144	ALA	0	0.003	0.008	54.657	-0.001	-0.001	0.000	0.000	0.000	0.000
114	A	145	VAL	0	-0.020	-0.010	56.791	-0.001	-0.001	0.000	0.000	0.000	0.000
115	A	146	ASP	-1	-0.918	-0.953	56.721	0.022	0.022	0.000	0.000	0.000	0.000
116	A	147	ALA	0	-0.078	-0.037	58.622	0.000	0.000	0.000	0.000	0.000	0.000
117	A	148	LYS	1	0.892	0.952	60.290	-0.018	-0.018	0.000	0.000	0.000	0.000
118	A	149	ASP	-1	-0.842	-0.920	59.042	0.019	0.019	0.000	0.000	0.000	0.000
119	A	150	LEU	0	0.024	0.003	59.868	0.000	0.000	0.000	0.000	0.000	0.000
120	A	151	LYS	1	0.989	0.984	60.435	-0.016	-0.016	0.000	0.000	0.000	0.000
121	A	152	LYS	1	0.980	1.009	52.105	-0.025	-0.025	0.000	0.000	0.000	0.000
122	A	153	ALA	0	0.013	-0.010	55.706	0.001	0.001	0.000	0.000	0.000	0.000
123	A	154	GLU	-1	-0.857	-0.921	56.582	0.015	0.015	0.000	0.000	0.000	0.000
124	A	155	GLU	-1	-0.913	-0.959	53.290	0.021	0.021	0.000	0.000	0.000	0.000
125	A	156	LEU	0	-0.024	-0.032	50.232	0.000	0.000	0.000	0.000	0.000	0.000
126	A	157	TYR	0	0.057	0.046	52.028	0.000	0.000	0.000	0.000	0.000	0.000
127	A	158	HIS	0	0.018	0.024	53.599	0.000	0.000	0.000	0.000	0.000	0.000
128	A	159	LYS	1	0.893	0.948	48.967	-0.023	-0.023	0.000	0.000	0.000	0.000
129	A	160	ILE	0	0.020	-0.006	48.134	0.000	0.000	0.000	0.000	0.000	0.000
130	A	161	SER	0	-0.005	-0.014	49.028	0.000	0.000	0.000	0.000	0.000	0.000
131	A	162	TYR	0	-0.012	-0.002	45.725	-0.001	-0.001	0.000	0.000	0.000	0.000
132	A	163	GLU	-1	-0.781	-0.870	43.418	0.024	0.024	0.000	0.000	0.000	0.000
133	A	164	LEU	0	-0.017	0.018	45.188	0.000	0.000	0.000	0.000	0.000	0.000
134	A	165	LYS	1	0.934	0.969	47.072	-0.013	-0.013	0.000	0.000	0.000	0.000
135	A	166	THR	0	-0.054	-0.043	45.989	0.000	0.000	0.000	0.000	0.000	0.000
136	A	167	ARG	1	0.888	0.914	38.640	-0.026	-0.026	0.000	0.000	0.000	0.000
137	A	168	THR	0	-0.016	-0.002	41.058	0.001	0.001	0.000	0.000	0.000	0.000
138	A	169	VAL	0	0.048	0.030	39.355	0.001	0.001	0.000	0.000	0.000	0.000
139	A	170	ILE	0	-0.094	-0.037	35.698	0.000	0.000	0.000	0.000	0.000	0.000
140	A	171	LEU	0	0.017	-0.003	36.166	0.001	0.001	0.000	0.000	0.000	0.000
141	A	172	ASP	-1	-0.870	-0.943	37.127	0.016	0.016	0.000	0.000	0.000	0.000
142	A	173	ARG	1	0.886	0.950	33.452	-0.018	-0.018	0.000	0.000	0.000	0.000
143	A	174	VAL	0	0.038	0.040	32.212	0.001	0.001	0.000	0.000	0.000	0.000
144	A	175	TYR	0	-0.035	-0.013	28.455	-0.002	-0.002	0.000	0.000	0.000	0.000
145	A	176	GLY	0	0.063	0.012	31.550	0.003	0.003	0.000	0.000	0.000	0.000
146	A	177	GLN	0	-0.005	-0.015	33.515	0.001	0.001	0.000	0.000	0.000	0.000
147	A	178	SER	0	0.038	0.019	34.257	0.000	0.000	0.000	0.000	0.000	0.000
148	A	179	THR	0	0.059	0.038	31.957	0.000	0.000	0.000	0.000	0.000	0.000
149	A	180	ARG	1	0.897	0.961	35.316	-0.018	-0.018	0.000	0.000	0.000	0.000
150	A	181	GLU	-1	-0.928	-0.969	37.465	0.023	0.023	0.000	0.000	0.000	0.000
151	A	182	LEU	0	0.014	0.027	35.767	0.000	0.000	0.000	0.000	0.000	0.000
152	A	183	LEU	0	-0.010	-0.003	34.619	0.000	0.000	0.000	0.000	0.000	0.000
153	A	184	ARG	1	0.882	0.930	38.911	-0.020	-0.020	0.000	0.000	0.000	0.000
154	A	185	SER	0	0.010	-0.003	42.240	0.000	0.000	0.000	0.000	0.000	0.000
155	A	186	THR	0	-0.020	-0.002	39.685	0.000	0.000	0.000	0.000	0.000	0.000
156	A	187	PHE	0	0.025	0.016	37.643	0.000	0.000	0.000	0.000	0.000	0.000
157	A	188	LYS	1	0.891	0.964	43.083	-0.021	-0.021	0.000	0.000	0.000	0.000
158	A	189	ALA	0	-0.002	-0.009	44.909	-0.001	-0.001	0.000	0.000	0.000	0.000
159	A	190	ASP	-1	-0.824	-0.906	47.390	0.025	0.025	0.000	0.000	0.000	0.000
160	A	191	ALA	0	-0.050	-0.041	46.957	-0.001	-0.001	0.000	0.000	0.000	0.000
161	A	192	GLN	0	-0.070	-0.032	48.930	-0.001	-0.001	0.000	0.000	0.000	0.000
162	A	193	ALA	0	0.045	0.028	50.945	-0.001	-0.001	0.000	0.000	0.000	0.000
163	A	194	LEU	0	-0.076	-0.032	52.511	-0.001	-0.001	0.000	0.000	0.000	0.000
164	A	195	ARG	1	0.914	0.951	52.531	-0.016	-0.016	0.000	0.000	0.000	0.000
165	A	196	ASP	-1	-0.857	-0.940	54.437	0.015	0.015	0.000	0.000	0.000	0.000
166	A	197	ARG	1	0.913	0.964	55.419	-0.020	-0.020	0.000	0.000	0.000	0.000
167	A	198	LEU	0	0.014	0.000	56.774	0.000	0.000	0.000	0.000	0.000	0.000
168	A	199	ILE	0	0.008	0.021	59.308	0.000	0.000	0.000	0.000	0.000	0.000
169	A	200	TYR	0	0.021	0.018	60.697	-0.001	-0.001	0.000	0.000	0.000	0.000
170	A	201	ASP	-1	-0.747	-0.864	62.193	0.015	0.015	0.000	0.000	0.000	0.000
171	A	202	ILE	0	-0.001	0.003	59.023	0.000	0.000	0.000	0.000	0.000	0.000
172	A	203	THR	0	-0.041	-0.034	62.288	0.000	0.000	0.000	0.000	0.000	0.000
173	A	204	VAL	0	0.002	-0.007	64.534	0.000	0.000	0.000	0.000	0.000	0.000
174	A	205	ALA	0	0.043	0.023	64.404	0.000	0.000	0.000	0.000	0.000	0.000
175	A	206	MET	0	-0.075	-0.032	61.970	0.000	0.000	0.000	0.000	0.000	0.000
176	A	207	LYS	1	0.855	0.926	65.642	-0.010	-0.010	0.000	0.000	0.000	0.000
177	A	208	ALA	0	0.041	0.025	68.874	0.000	0.000	0.000	0.000	0.000	0.000
178	A	209	ARG	1	0.881	0.922	63.239	-0.014	-0.014	0.000	0.000	0.000	0.000
179	A	210	GLU	-1	-0.861	-0.910	68.360	0.009	0.009	0.000	0.000	0.000	0.000
180	A	211	ALA	0	0.009	-0.005	70.083	0.000	0.000	0.000	0.000	0.000	0.000
181	A	212	GLN	0	0.020	0.005	72.726	-0.001	-0.001	0.000	0.000	0.000	0.000
182	A	213	ASP	-1	-0.920	-0.973	69.552	0.011	0.011	0.000	0.000	0.000	0.000
183	A	214	ALA	0	-0.026	-0.002	73.023	0.000	0.000	0.000	0.000	0.000	0.000
184	A	215	VAL	0	0.021	0.003	75.011	0.000	0.000	0.000	0.000	0.000	0.000
185	A	216	LYS	1	0.827	0.927	72.514	-0.011	-0.011	0.000	0.000	0.000	0.000
186	A	217	ALA	0	-0.034	-0.002	74.800	0.000	0.000	0.000	0.000	0.000	0.000
187	A	218	GLY	0	-0.015	0.000	76.947	0.000	0.000	0.000	0.000	0.000	0.000
188	A	219	ASN	0	-0.024	-0.020	75.281	0.000	0.000	0.000	0.000	0.000	0.000
189	A	220	LEU	0	0.077	0.008	77.801	0.000	0.000	0.000	0.000	0.000	0.000
190	A	221	ASP	-1	-0.865	-0.915	78.525	0.006	0.006	0.000	0.000	0.000	0.000
191	A	222	LYS	1	0.876	0.944	69.271	-0.009	-0.009	0.000	0.000	0.000	0.000
192	A	223	ALA	0	0.026	-0.003	74.535	0.000	0.000	0.000	0.000	0.000	0.000
193	A	224	LYS	1	0.877	0.953	76.153	-0.007	-0.007	0.000	0.000	0.000	0.000
194	A	225	ALA	0	0.046	0.034	73.951	0.000	0.000	0.000	0.000	0.000	0.000
195	A	226	ALA	0	-0.038	-0.023	71.708	0.000	0.000	0.000	0.000	0.000	0.000
196	A	227	LEU	0	0.024	-0.006	72.540	0.000	0.000	0.000	0.000	0.000	0.000
197	A	228	ASP	-1	-0.835	-0.916	75.091	0.008	0.008	0.000	0.000	0.000	0.000
198	A	229	GLN	0	-0.023	-0.019	68.330	0.001	0.001	0.000	0.000	0.000	0.000
199	A	230	VAL	0	-0.003	0.003	71.172	0.000	0.000	0.000	0.000	0.000	0.000
200	A	231	ASN	0	-0.025	-0.024	72.165	0.001	0.001	0.000	0.000	0.000	0.000
201	A	232	GLN	0	-0.042	0.012	70.418	0.000	0.000	0.000	0.000	0.000	0.000
202	A	233	TYR	0	-0.016	-0.034	67.736	0.000	0.000	0.000	0.000	0.000	0.000
203	A	234	VAL	0	0.043	0.033	69.482	0.000	0.000	0.000	0.000	0.000	0.000
204	A	235	SER	0	-0.063	-0.028	71.214	0.000	0.000	0.000	0.000	0.000	0.000
205	A	236	LYS	1	0.868	0.920	67.343	-0.011	-0.011	0.000	0.000	0.000	0.000
206	A	237	VAL	0	-0.046	0.010	66.101	0.000	0.000	0.000	0.000	0.000	0.000
207	A	238	THR	0	-0.055	-0.047	61.934	0.000	0.000	0.000	0.000	0.000	0.000
208	A	239	ASP	-1	-0.874	-0.969	65.205	0.015	0.015	0.000	0.000	0.000	0.000
209	A	240	ALA	0	-0.075	-0.016	61.859	0.000	0.000	0.000	0.000	0.000	0.000
210	A	241	PHE	0	0.069	0.014	59.888	0.000	0.000	0.000	0.000	0.000	0.000
211	A	242	LYS	1	0.941	0.996	65.976	-0.014	-0.014	0.000	0.000	0.000	0.000
212	A	243	ALA	0	0.029	0.017	69.138	0.000	0.000	0.000	0.000	0.000	0.000
213	A	244	GLU	-1	-0.900	-0.950	66.719	0.015	0.015	0.000	0.000	0.000	0.000
214	A	245	LEU	0	0.018	-0.002	65.459	0.000	0.000	0.000	0.000	0.000	0.000
215	A	246	GLN	0	-0.025	-0.025	69.857	0.000	0.000	0.000	0.000	0.000	0.000
216	A	247	LYS	1	0.946	0.989	73.102	-0.012	-0.012	0.000	0.000	0.000	0.000
217	A	248	ALA	0	0.010	0.006	70.804	0.000	0.000	0.000	0.000	0.000	0.000
218	A	249	ALA	0	0.002	0.001	72.832	0.000	0.000	0.000	0.000	0.000	0.000
219	A	250	GLN	0	-0.049	-0.033	74.380	0.000	0.000	0.000	0.000	0.000	0.000
220	A	251	ASP	-1	-0.887	-0.949	75.499	0.011	0.011	0.000	0.000	0.000	0.000
221	A	252	ALA	0	-0.041	-0.013	74.523	0.000	0.000	0.000	0.000	0.000	0.000
222	A	253	LYS	1	0.973	0.977	76.663	-0.009	-0.009	0.000	0.000	0.000	0.000
223	A	254	ALA	0	0.015	0.013	79.586	0.000	0.000	0.000	0.000	0.000	0.000
224	A	255	ALA	0	-0.010	-0.007	78.711	0.000	0.000	0.000	0.000	0.000	0.000
225	A	256	TYR	0	-0.016	-0.003	79.408	0.000	0.000	0.000	0.000	0.000	0.000
226	A	257	GLU	-1	-0.892	-0.957	81.244	0.008	0.008	0.000	0.000	0.000	0.000
227	A	258	ALA	0	-0.052	-0.019	84.149	0.000	0.000	0.000	0.000	0.000	0.000
228	A	259	ALA	0	-0.011	-0.007	83.145	0.000	0.000	0.000	0.000	0.000	0.000
229	A	260	LEU	0	-0.008	0.005	84.414	0.000	0.000	0.000	0.000	0.000	0.000
230	A	261	THR	0	-0.023	-0.019	87.302	0.000	0.000	0.000	0.000	0.000	0.000
231	A	262	PRO	0	-0.023	0.011	90.906	0.000	0.000	0.000	0.000	0.000	0.000
232	A	263	LYS	1	0.955	0.970	91.206	-0.006	-0.006	0.000	0.000	0.000	0.000
233	A	264	VAL	0	0.000	0.011	95.381	0.000	0.000	0.000	0.000	0.000	0.000
234	A	265	GLU	-1	-0.961	-0.986	93.069	0.006	0.006	0.000	0.000	0.000	0.000
235	A	266	SER	0	-0.042	-0.033	97.103	0.000	0.000	0.000	0.000	0.000	0.000
236	A	267	VAL	0	0.041	0.014	100.269	0.000	0.000	0.000	0.000	0.000	0.000
237	A	268	SER	0	-0.026	-0.007	103.456	0.000	0.000	0.000	0.000	0.000	0.000
238	A	269	ALA	0	0.027	0.021	105.411	0.000	0.000	0.000	0.000	0.000	0.000
239	A	270	ILE	0	-0.032	-0.003	106.878	0.000	0.000	0.000	0.000	0.000	0.000
240	A	271	ASP	-1	-0.834	-0.878	109.371	0.004	0.004	0.000	0.000	0.000	0.000
241	A	272	SER	0	0.015	-0.004	113.103	0.000	0.000	0.000	0.000	0.000	0.000
242	A	273	THR	0	-0.018	-0.005	115.199	0.000	0.000	0.000	0.000	0.000	0.000
243	A	274	SER	0	-0.009	-0.031	111.088	0.000	0.000	0.000	0.000	0.000	0.000
244	A	275	PHE	0	-0.015	-0.010	106.864	0.000	0.000	0.000	0.000	0.000	0.000
245	A	276	LYS	1	0.979	0.997	99.552	-0.005	-0.005	0.000	0.000	0.000	0.000
246	A	277	VAL	0	0.009	0.002	101.651	0.000	0.000	0.000	0.000	0.000	0.000
247	A	278	THR	0	-0.021	-0.009	96.458	0.000	0.000	0.000	0.000	0.000	0.000
248	A	279	PHE	0	0.001	0.001	96.772	0.000	0.000	0.000	0.000	0.000	0.000
249	A	280	THR	0	0.012	0.003	91.518	0.000	0.000	0.000	0.000	0.000	0.000
250	A	281	LYS	1	0.846	0.898	88.888	-0.007	-0.007	0.000	0.000	0.000	0.000
251	A	282	PRO	0	-0.061	0.005	91.842	0.000	0.000	0.000	0.000	0.000	0.000
252	A	283	VAL	0	0.027	0.011	95.075	0.000	0.000	0.000	0.000	0.000	0.000
253	A	284	ASP	-1	-0.862	-0.925	98.176	0.006	0.006	0.000	0.000	0.000	0.000
254	A	285	LYS	1	0.950	0.971	98.778	-0.007	-0.007	0.000	0.000	0.000	0.000
255	A	286	ALA	0	-0.008	0.012	102.695	0.000	0.000	0.000	0.000	0.000	0.000
256	A	287	THR	0	-0.067	-0.041	102.129	0.000	0.000	0.000	0.000	0.000	0.000
257	A	288	ALA	0	0.002	0.022	103.233	0.000	0.000	0.000	0.000	0.000	0.000
258	A	289	ILE	0	0.017	0.002	105.169	0.000	0.000	0.000	0.000	0.000	0.000
259	A	290	PRO	0	0.069	0.005	108.967	0.000	0.000	0.000	0.000	0.000	0.000
260	A	291	LYS	1	0.894	0.933	108.816	-0.005	-0.005	0.000	0.000	0.000	0.000
261	A	292	ASN	0	-0.042	0.006	106.493	0.000	0.000	0.000	0.000	0.000	0.000
262	A	293	PHE	0	0.017	0.003	105.047	0.000	0.000	0.000	0.000	0.000	0.000
263	A	294	SER	0	-0.006	0.012	109.615	0.000	0.000	0.000	0.000	0.000	0.000
264	A	295	ILE	0	0.045	0.025	110.691	0.000	0.000	0.000	0.000	0.000	0.000
265	A	296	THR	0	-0.032	-0.013	112.831	0.000	0.000	0.000	0.000	0.000	0.000
266	A	297	LEU	0	0.016	0.021	113.766	0.000	0.000	0.000	0.000	0.000	0.000
267	A	298	LYS	1	0.938	0.942	108.700	-0.003	-0.003	0.000	0.000	0.000	0.000
268	A	299	GLY	0	-0.054	-0.020	114.049	0.000	0.000	0.000	0.000	0.000	0.000
269	A	300	THR	0	-0.027	0.000	115.648	0.000	0.000	0.000	0.000	0.000	0.000
270	A	301	GLU	-1	-0.902	-0.959	117.796	0.003	0.003	0.000	0.000	0.000	0.000
271	A	302	THR	0	-0.049	-0.016	120.084	0.000	0.000	0.000	0.000	0.000	0.000
272	A	303	LYS	1	0.925	0.948	115.082	-0.004	-0.004	0.000	0.000	0.000	0.000
273	A	304	LEU	0	-0.010	0.010	116.117	0.000	0.000	0.000	0.000	0.000	0.000
274	A	305	TYR	0	-0.030	-0.015	116.614	0.000	0.000	0.000	0.000	0.000	0.000
275	A	306	PRO	0	-0.003	0.002	112.809	0.000	0.000	0.000	0.000	0.000	0.000
276	A	307	LYS	1	0.909	0.945	114.903	-0.004	-0.004	0.000	0.000	0.000	0.000
277	A	308	SER	0	-0.028	-0.027	112.698	0.000	0.000	0.000	0.000	0.000	0.000
278	A	309	VAL	0	-0.020	-0.002	106.521	0.000	0.000	0.000	0.000	0.000	0.000
279	A	310	GLU	-1	-0.915	-0.952	107.377	0.005	0.005	0.000	0.000	0.000	0.000
280	A	311	VAL	0	-0.019	-0.025	100.944	0.000	0.000	0.000	0.000	0.000	0.000
281	A	312	SER	0	-0.021	0.002	98.889	0.000	0.000	0.000	0.000	0.000	0.000
282	A	313	GLU	-1	-0.818	-0.920	98.409	0.007	0.007	0.000	0.000	0.000	0.000
283	A	314	SER	0	-0.060	-0.036	95.757	0.000	0.000	0.000	0.000	0.000	0.000
284	A	315	GLY	0	-0.031	-0.013	95.150	0.000	0.000	0.000	0.000	0.000	0.000
285	A	316	LEU	0	-0.019	-0.034	92.746	0.000	0.000	0.000	0.000	0.000	0.000
286	A	317	THR	0	0.008	0.006	96.772	0.000	0.000	0.000	0.000	0.000	0.000
287	A	318	ALA	0	-0.022	-0.001	99.944	0.000	0.000	0.000	0.000	0.000	0.000
288	A	319	THR	0	0.033	0.020	103.624	0.000	0.000	0.000	0.000	0.000	0.000
289	A	320	VAL	0	-0.002	0.009	106.960	0.000	0.000	0.000	0.000	0.000	0.000
290	A	321	THR	0	0.034	0.022	109.663	0.000	0.000	0.000	0.000	0.000	0.000
291	A	322	LEU	0	-0.044	-0.018	113.218	0.000	0.000	0.000	0.000	0.000	0.000
292	A	323	TYR	0	-0.020	-0.021	116.015	0.000	0.000	0.000	0.000	0.000	0.000
293	A	324	ASP	-1	-0.829	-0.910	119.129	0.004	0.004	0.000	0.000	0.000	0.000
294	A	325	THR	0	-0.038	-0.029	118.539	0.000	0.000	0.000	0.000	0.000	0.000
295	A	326	LEU	0	-0.080	-0.033	113.271	0.000	0.000	0.000	0.000	0.000	0.000
296	A	327	VAL	0	-0.017	-0.017	117.456	0.000	0.000	0.000	0.000	0.000	0.000
297	A	328	ASP	-1	-0.868	-0.956	116.398	0.003	0.003	0.000	0.000	0.000	0.000
298	A	329	GLY	0	0.054	0.030	114.657	0.000	0.000	0.000	0.000	0.000	0.000
299	A	330	LYS	1	0.865	0.948	115.211	-0.003	-0.003	0.000	0.000	0.000	0.000
300	A	331	THR	0	-0.003	-0.012	109.671	0.000	0.000	0.000	0.000	0.000	0.000
301	A	332	TYR	0	0.002	0.000	110.870	0.000	0.000	0.000	0.000	0.000	0.000
302	A	333	THR	0	-0.047	-0.034	108.987	0.000	0.000	0.000	0.000	0.000	0.000
303	A	334	VAL	0	0.035	0.004	106.695	0.000	0.000	0.000	0.000	0.000	0.000
304	A	335	VAL	0	-0.013	-0.001	106.437	0.000	0.000	0.000	0.000	0.000	0.000
305	A	336	THR	0	0.026	0.008	102.791	0.000	0.000	0.000	0.000	0.000	0.000
306	A	337	SER	0	0.020	-0.005	104.482	0.000	0.000	0.000	0.000	0.000	0.000
307	A	338	GLY	0	0.021	0.001	104.165	0.000	0.000	0.000	0.000	0.000	0.000
308	A	339	LEU	0	-0.008	0.010	100.800	0.000	0.000	0.000	0.000	0.000	0.000
309	A	340	LYS	1	0.967	0.982	98.536	-0.006	-0.006	0.000	0.000	0.000	0.000
310	A	341	ASP	-1	-0.751	-0.904	92.800	0.007	0.007	0.000	0.000	0.000	0.000
311	A	342	THR	0	-0.056	-0.032	92.649	0.000	0.000	0.000	0.000	0.000	0.000
312	A	343	ALA	0	-0.031	-0.029	91.706	0.000	0.000	0.000	0.000	0.000	0.000
313	A	344	GLY	0	0.015	0.017	92.690	0.000	0.000	0.000	0.000	0.000	0.000
314	A	345	LYS	1	0.869	0.951	88.654	-0.007	-0.007	0.000	0.000	0.000	0.000
315	A	346	GLU	-1	-0.915	-0.955	94.437	0.006	0.006	0.000	0.000	0.000	0.000
316	A	347	PHE	0	-0.060	-0.030	96.445	0.000	0.000	0.000	0.000	0.000	0.000
317	A	348	GLU	-1	-0.935	-0.958	96.696	0.005	0.005	0.000	0.000	0.000	0.000
318	A	349	THR	0	-0.024	-0.024	98.939	0.000	0.000	0.000	0.000	0.000	0.000
319	A	350	SER	0	-0.056	-0.034	100.365	0.000	0.000	0.000	0.000	0.000	0.000
320	A	351	THR	0	-0.037	-0.017	102.293	0.000	0.000	0.000	0.000	0.000	0.000
321	A	352	ASN	0	0.022	0.027	100.244	0.000	0.000	0.000	0.000	0.000	0.000
322	A	353	GLU	-1	-0.837	-0.919	104.133	0.004	0.004	0.000	0.000	0.000	0.000
323	A	354	PHE	0	-0.018	0.003	105.145	0.000	0.000	0.000	0.000	0.000	0.000
324	A	355	THR	0	0.031	0.012	107.379	0.000	0.000	0.000	0.000	0.000	0.000
325	A	356	TYR	0	-0.024	-0.008	109.590	0.000	0.000	0.000	0.000	0.000	0.000
326	A	357	ASN	0	0.022	0.011	109.753	0.000	0.000	0.000	0.000	0.000	0.000
327	A	358	LYS	1	0.924	0.976	112.330	-0.004	-0.004	0.000	0.000	0.000	0.000
328	A	359	PRO	0	-0.023	-0.006	111.295	0.000	0.000	0.000	0.000	0.000	0.000
329	A	360	VAL	0	0.030	0.012	113.792	0.000	0.000	0.000	0.000	0.000	0.000
330	A	361	PRO	0	-0.035	-0.023	115.381	0.000	0.000	0.000	0.000	0.000	0.000
331	A	362	ALA	0	-0.024	-0.005	115.758	0.000	0.000	0.000	0.000	0.000	0.000
332	A	363	SER	0	-0.033	-0.033	114.356	0.000	0.000	0.000	0.000	0.000	0.000
333	A	364	ILE	0	0.032	0.009	114.843	0.000	0.000	0.000	0.000	0.000	0.000
334	A	365	THR	0	0.005	0.012	112.299	0.000	0.000	0.000	0.000	0.000	0.000
335	A	366	PHE	0	0.046	0.016	113.108	0.000	0.000	0.000	0.000	0.000	0.000
336	A	367	ASN	0	-0.046	-0.007	107.769	0.000	0.000	0.000	0.000	0.000	0.000
337	A	368	PHE	0	0.002	-0.008	104.936	0.000	0.000	0.000	0.000	0.000	0.000
338	A	369	ASN	0	-0.007	0.003	110.436	0.000	0.000	0.000	0.000	0.000	0.000
339	A	370	LYS	1	0.939	0.969	106.353	-0.005	-0.005	0.000	0.000	0.000	0.000
340	A	371	LEU	0	-0.014	-0.003	111.202	0.000	0.000	0.000	0.000	0.000	0.000
341	A	372	PRO	0	0.064	0.036	108.008	0.000	0.000	0.000	0.000	0.000	0.000
342	A	373	GLU	-1	-0.848	-0.898	110.076	0.005	0.005	0.000	0.000	0.000	0.000
343	A	374	ASP	-1	-0.860	-0.937	109.188	0.006	0.006	0.000	0.000	0.000	0.000
344	A	375	SER	0	-0.009	-0.022	111.931	0.000	0.000	0.000	0.000	0.000	0.000
345	A	376	ALA	0	-0.106	-0.054	112.536	0.000	0.000	0.000	0.000	0.000	0.000
346	A	377	VAL	0	0.036	0.034	111.366	0.000	0.000	0.000	0.000	0.000	0.000
347	A	378	ASP	-1	-0.842	-0.916	110.316	0.005	0.005	0.000	0.000	0.000	0.000
348	A	379	LEU	0	0.084	0.023	111.531	0.000	0.000	0.000	0.000	0.000	0.000
349	A	380	THR	0	-0.072	-0.052	111.721	0.000	0.000	0.000	0.000	0.000	0.000
350	A	381	LYS	1	0.824	0.924	106.521	-0.005	-0.005	0.000	0.000	0.000	0.000
351	A	382	TYR	0	0.000	0.001	108.006	0.000	0.000	0.000	0.000	0.000	0.000
352	A	383	VAL	0	0.002	0.018	110.586	0.000	0.000	0.000	0.000	0.000	0.000
353	A	384	THR	0	-0.035	-0.036	108.518	0.000	0.000	0.000	0.000	0.000	0.000
354	A	385	VAL	0	0.018	0.009	110.848	0.000	0.000	0.000	0.000	0.000	0.000
355	A	386	LYS	1	0.921	0.974	108.144	-0.004	-0.004	0.000	0.000	0.000	0.000
356	A	387	ASP	-1	-0.717	-0.848	110.687	0.004	0.004	0.000	0.000	0.000	0.000
357	A	388	ALA	0	0.018	-0.014	113.168	0.000	0.000	0.000	0.000	0.000	0.000
358	A	389	ALA	0	-0.040	-0.011	109.850	0.000	0.000	0.000	0.000	0.000	0.000
359	A	390	GLY	0	-0.011	0.009	109.884	0.000	0.000	0.000	0.000	0.000	0.000
360	A	391	ASN	0	-0.076	-0.040	106.361	0.000	0.000	0.000	0.000	0.000	0.000
361	A	392	VAL	0	-0.024	-0.023	105.807	0.000	0.000	0.000	0.000	0.000	0.000
362	A	393	ILE	0	-0.019	-0.006	107.187	0.000	0.000	0.000	0.000	0.000	0.000
363	A	394	LYS	1	0.920	0.953	101.890	-0.005	-0.005	0.000	0.000	0.000	0.000
364	A	395	SER	0	0.000	0.003	107.395	0.000	0.000	0.000	0.000	0.000	0.000
365	A	396	GLY	0	0.088	0.040	109.496	0.000	0.000	0.000	0.000	0.000	0.000
366	A	397	PHE	0	-0.070	-0.052	111.147	0.000	0.000	0.000	0.000	0.000	0.000
367	A	398	GLU	-1	-0.843	-0.916	114.685	0.004	0.004	0.000	0.000	0.000	0.000
368	A	399	LEU	0	-0.026	-0.011	113.937	0.000	0.000	0.000	0.000	0.000	0.000
369	A	400	GLU	-1	-0.924	-0.955	117.978	0.004	0.004	0.000	0.000	0.000	0.000
370	A	401	PHE	0	0.019	-0.017	115.443	0.000	0.000	0.000	0.000	0.000	0.000
371	A	402	THR	0	-0.040	-0.010	121.571	0.000	0.000	0.000	0.000	0.000	0.000
372	A	403	SER	0	0.005	-0.033	121.791	0.000	0.000	0.000	0.000	0.000	0.000
373	A	404	SER	0	-0.049	-0.053	123.699	0.000	0.000	0.000	0.000	0.000	0.000
374	A	405	GLU	-1	-0.827	-0.882	120.716	0.004	0.004	0.000	0.000	0.000	0.000
375	A	406	LYS	1	0.936	0.955	123.461	-0.004	-0.004	0.000	0.000	0.000	0.000
376	A	407	LEU	0	0.025	0.024	119.484	0.000	0.000	0.000	0.000	0.000	0.000
377	A	408	THR	0	-0.018	-0.006	118.339	0.000	0.000	0.000	0.000	0.000	0.000
378	A	409	GLN	0	-0.013	-0.033	114.686	0.000	0.000	0.000	0.000	0.000	0.000
379	A	410	GLY	0	0.021	0.016	118.469	0.000	0.000	0.000	0.000	0.000	0.000
380	A	411	LYS	1	0.937	0.980	112.847	-0.005	-0.005	0.000	0.000	0.000	0.000
381	A	412	PHE	0	-0.004	0.005	111.283	0.000	0.000	0.000	0.000	0.000	0.000
382	A	413	ILE	0	0.033	0.014	115.929	0.000	0.000	0.000	0.000	0.000	0.000
383	A	414	ASN	0	0.039	0.073	115.834	0.000	0.000	0.000	0.000	0.000	0.000
384	A	415	THR	0	0.009	-0.015	113.709	0.000	0.000	0.000	0.000	0.000	0.000
385	A	416	THR	0	-0.003	-0.038	113.692	0.000	0.000	0.000	0.000	0.000	0.000
386	A	417	GLY	0	-0.029	-0.023	115.939	0.000	0.000	0.000	0.000	0.000	0.000
387	A	418	LYS	1	0.780	0.908	117.366	-0.005	-0.005	0.000	0.000	0.000	0.000
388	A	419	LYS	1	0.989	0.984	114.376	-0.005	-0.005	0.000	0.000	0.000	0.000
389	A	420	SER	0	-0.050	-0.016	117.569	0.000	0.000	0.000	0.000	0.000	0.000
390	A	421	VAL	0	0.060	0.034	117.978	0.000	0.000	0.000	0.000	0.000	0.000
391	A	422	ILE	0	0.012	0.012	120.413	0.000	0.000	0.000	0.000	0.000	0.000
392	A	423	VAL	0	-0.029	0.004	117.679	0.000	0.000	0.000	0.000	0.000	0.000
393	A	424	ASN	0	-0.012	-0.006	121.070	0.000	0.000	0.000	0.000	0.000	0.000
394	A	425	ALA	0	0.030	0.020	117.637	0.000	0.000	0.000	0.000	0.000	0.000
395	A	426	THR	0	0.060	0.039	119.581	0.000	0.000	0.000	0.000	0.000	0.000
396	A	427	VAL	0	-0.004	0.006	117.045	0.000	0.000	0.000	0.000	0.000	0.000
397	A	428	LYS	1	0.900	0.997	119.630	-0.004	-0.004	0.000	0.000	0.000	0.000
398	A	429	GLY	0	-0.013	-0.034	120.824	0.000	0.000	0.000	0.000	0.000	0.000
399	A	430	THR	0	-0.086	-0.054	120.883	0.000	0.000	0.000	0.000	0.000	0.000
400	A	431	ASN	0	0.020	-0.006	123.870	0.000	0.000	0.000	0.000	0.000	0.000
401	A	432	VAL	0	-0.029	0.012	118.053	0.000	0.000	0.000	0.000	0.000	0.000
402	A	433	THR	0	0.008	-0.036	120.928	0.000	0.000	0.000	0.000	0.000	0.000
403	A	434	THR	0	-0.020	-0.005	117.477	0.000	0.000	0.000	0.000	0.000	0.000
404	A	435	GLY	0	0.003	0.022	120.316	0.000	0.000	0.000	0.000	0.000	0.000
405	A	436	ASN	0	-0.008	-0.013	122.438	0.000	0.000	0.000	0.000	0.000	0.000
406	A	437	VAL	0	0.017	0.013	117.992	0.000	0.000	0.000	0.000	0.000	0.000
407	A	438	ILE	0	-0.022	-0.013	120.830	0.000	0.000	0.000	0.000	0.000	0.000
408	A	439	LEU	0	-0.046	-0.013	114.826	0.000	0.000	0.000	0.000	0.000	0.000
409	A	440	ALA	0	0.026	0.013	114.161	0.000	0.000	0.000	0.000	0.000	0.000
410	A	441	VAL	0	-0.050	-0.026	113.555	0.000	0.000	0.000	0.000	0.000	0.000
411	A	442	GLU	-1	-0.946	-0.992	110.266	0.005	0.005	0.000	0.000	0.000	0.000
412	A	443	ASP	-1	-0.936	-0.957	106.165	0.005	0.005	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:32:THR)