FMO DATABASE

FMODB ID: 6Y1ZZ

Calculation Name: 1A6C-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1A6C

Chain ID: A

ChEMBL ID:

UniProt ID: Q88894

Base Structure: X-ray

Registration Date: 2023-09-24

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	OptAll
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	513
LigandCharge	CYM=-1
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-9731953.866931
FMO2-HF: Nuclear repulsion	9530802.651691
FMO2-HF: Total energy	-201151.21524
FMO2-MP2: Total energy	-201733.392905

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:1:ALA)

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

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.
0.384	1.343	-0.004	-0.382	-0.572	0.002

Interaction energy analysis for fragmet #1(A:1:ALA)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.004 / q_NPA : -0.014

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	3	THR	0	0.032	0.014	3.876	-0.198	0.761	-0.004	-0.382	-0.572	0.002
4	A	4	VAL	0	-0.035	-0.010	6.214	0.333	0.333	0.000	0.000	0.000	0.000
5	A	5	VAL	0	0.014	0.008	6.733	0.284	0.284	0.000	0.000	0.000	0.000
6	A	6	PRO	0	-0.015	-0.002	9.756	-0.123	-0.123	0.000	0.000	0.000	0.000
7	A	7	ASP	-1	-0.731	-0.852	12.814	0.153	0.153	0.000	0.000	0.000	0.000
8	A	8	PRO	0	-0.017	-0.007	14.369	-0.021	-0.021	0.000	0.000	0.000	0.000
9	A	9	THR	0	0.000	-0.032	16.767	-0.026	-0.026	0.000	0.000	0.000	0.000
10	A	10	CYS	0	-0.077	-0.019	18.656	-0.021	-0.021	0.000	0.000	0.000	0.000
11	A	11	CYS	0	-0.070	-0.034	20.545	0.017	0.017	0.000	0.000	0.000	0.000
12	A	12	GLY	0	0.095	0.058	24.154	-0.001	-0.001	0.000	0.000	0.000	0.000
13	A	13	THR	0	-0.059	-0.033	23.795	-0.003	-0.003	0.000	0.000	0.000	0.000
14	A	14	LEU	0	0.046	0.039	26.694	0.001	0.001	0.000	0.000	0.000	0.000
15	A	15	SER	0	-0.047	-0.025	28.273	-0.005	-0.005	0.000	0.000	0.000	0.000
16	A	16	PHE	0	0.045	0.025	30.376	0.003	0.003	0.000	0.000	0.000	0.000
17	A	17	LYS	1	0.902	0.944	32.614	0.015	0.015	0.000	0.000	0.000	0.000
18	A	18	VAL	0	0.026	0.014	33.290	0.003	0.003	0.000	0.000	0.000	0.000
19	A	19	PRO	0	-0.039	-0.026	35.871	-0.002	-0.002	0.000	0.000	0.000	0.000
20	A	20	LYS	1	0.923	0.971	38.263	0.027	0.027	0.000	0.000	0.000	0.000
21	A	21	ASP	-1	-0.791	-0.885	39.209	-0.027	-0.027	0.000	0.000	0.000	0.000
22	A	22	ALA	0	-0.019	-0.013	39.684	0.002	0.002	0.000	0.000	0.000	0.000
23	A	23	LYS	1	0.872	0.935	41.621	0.023	0.023	0.000	0.000	0.000	0.000
24	A	24	LYS	1	0.860	0.924	42.992	0.020	0.020	0.000	0.000	0.000	0.000
25	A	25	GLY	0	0.054	0.050	42.546	0.000	0.000	0.000	0.000	0.000	0.000
26	A	26	LYS	1	0.858	0.918	39.990	0.013	0.013	0.000	0.000	0.000	0.000
27	A	27	HIS	0	-0.008	-0.006	39.117	-0.001	-0.001	0.000	0.000	0.000	0.000
28	A	28	LEU	0	-0.109	-0.048	35.335	0.000	0.000	0.000	0.000	0.000	0.000
29	A	29	GLY	0	0.012	0.005	36.891	0.001	0.001	0.000	0.000	0.000	0.000
30	A	30	THR	0	0.011	0.007	36.535	-0.001	-0.001	0.000	0.000	0.000	0.000
31	A	31	PHE	0	-0.015	-0.020	28.066	0.000	0.000	0.000	0.000	0.000	0.000
32	A	32	ASP	-1	-0.840	-0.906	34.019	0.030	0.030	0.000	0.000	0.000	0.000
33	A	33	ILE	0	0.008	-0.008	31.125	0.003	0.003	0.000	0.000	0.000	0.000
34	A	34	ARG	1	0.847	0.918	32.166	-0.034	-0.034	0.000	0.000	0.000	0.000
35	A	35	GLN	0	-0.019	-0.026	33.472	0.004	0.004	0.000	0.000	0.000	0.000
36	A	36	ALA	0	0.017	0.008	29.632	0.004	0.004	0.000	0.000	0.000	0.000
37	A	37	ILE	0	-0.059	-0.042	28.539	0.006	0.006	0.000	0.000	0.000	0.000
38	A	38	MET	0	-0.095	-0.055	29.025	0.008	0.008	0.000	0.000	0.000	0.000
39	A	39	ASP	-1	-0.831	-0.892	31.320	0.045	0.045	0.000	0.000	0.000	0.000
40	A	40	TYR	0	-0.068	-0.018	20.678	-0.001	-0.001	0.000	0.000	0.000	0.000
41	A	41	GLY	0	0.007	0.002	24.235	0.004	0.004	0.000	0.000	0.000	0.000
42	A	42	GLY	0	0.016	-0.013	25.323	0.000	0.000	0.000	0.000	0.000	0.000
43	A	43	LEU	0	-0.013	0.008	20.145	-0.002	-0.002	0.000	0.000	0.000	0.000
44	A	44	HIS	1	0.888	0.903	21.291	-0.130	-0.130	0.000	0.000	0.000	0.000
45	A	45	SER	0	0.052	0.048	26.083	-0.008	-0.008	0.000	0.000	0.000	0.000
46	A	46	GLN	0	-0.012	-0.018	28.081	-0.001	-0.001	0.000	0.000	0.000	0.000
47	A	47	GLU	-1	-0.794	-0.879	25.711	0.115	0.115	0.000	0.000	0.000	0.000
48	A	48	TRP	0	0.010	0.003	28.763	-0.005	-0.005	0.000	0.000	0.000	0.000
49	A	49	CYS	0	-0.041	-0.024	31.582	-0.007	-0.007	0.000	0.000	0.000	0.000
50	A	50	ALA	0	-0.044	-0.006	30.860	-0.003	-0.003	0.000	0.000	0.000	0.000
51	A	51	LYS	1	0.818	0.891	26.816	-0.109	-0.109	0.000	0.000	0.000	0.000
52	A	52	GLY	0	0.026	0.036	33.141	-0.004	-0.004	0.000	0.000	0.000	0.000
53	A	53	ILE	0	-0.020	-0.032	36.071	-0.004	-0.004	0.000	0.000	0.000	0.000
54	A	54	VAL	0	0.003	0.003	30.995	0.004	0.004	0.000	0.000	0.000	0.000
55	A	55	ASN	0	0.029	0.000	32.063	-0.008	-0.008	0.000	0.000	0.000	0.000
56	A	56	PRO	0	-0.005	0.011	29.398	0.001	0.001	0.000	0.000	0.000	0.000
57	A	57	THR	0	0.033	0.020	26.498	-0.010	-0.010	0.000	0.000	0.000	0.000
58	A	58	PHE	0	0.025	0.013	25.993	0.007	0.007	0.000	0.000	0.000	0.000
59	A	59	THR	0	-0.016	-0.019	22.092	-0.007	-0.007	0.000	0.000	0.000	0.000
60	A	60	VAL	0	-0.003	0.008	24.486	0.005	0.005	0.000	0.000	0.000	0.000
61	A	61	ARG	1	0.823	0.873	19.975	0.014	0.014	0.000	0.000	0.000	0.000
62	A	62	MET	0	-0.015	-0.001	24.415	0.004	0.004	0.000	0.000	0.000	0.000
63	A	63	HIS	0	0.017	-0.005	19.994	-0.021	-0.021	0.000	0.000	0.000	0.000
64	A	64	ALA	0	0.004	-0.012	24.517	0.006	0.006	0.000	0.000	0.000	0.000
65	A	65	PRO	0	0.018	0.008	24.758	-0.004	-0.004	0.000	0.000	0.000	0.000
66	A	66	ARG	1	0.894	0.970	24.936	0.099	0.099	0.000	0.000	0.000	0.000
67	A	67	ASN	0	-0.014	-0.020	26.738	-0.004	-0.004	0.000	0.000	0.000	0.000
68	A	68	ALA	0	0.030	0.005	29.680	0.006	0.006	0.000	0.000	0.000	0.000
69	A	69	PHE	0	0.009	0.011	31.431	0.002	0.002	0.000	0.000	0.000	0.000
70	A	70	ALA	0	0.011	0.019	33.603	0.005	0.005	0.000	0.000	0.000	0.000
71	A	71	GLY	0	0.024	0.021	34.786	-0.001	-0.001	0.000	0.000	0.000	0.000
72	A	72	LEU	0	-0.032	-0.011	33.858	0.004	0.004	0.000	0.000	0.000	0.000
73	A	73	SER	0	0.013	-0.014	34.516	-0.002	-0.002	0.000	0.000	0.000	0.000
74	A	74	ILE	0	-0.011	-0.014	32.720	0.002	0.002	0.000	0.000	0.000	0.000
75	A	75	ALA	0	0.016	0.020	34.014	-0.002	-0.002	0.000	0.000	0.000	0.000
76	A	76	CYS	0	-0.045	-0.005	32.399	0.002	0.002	0.000	0.000	0.000	0.000
77	A	77	THR	0	-0.037	-0.029	34.479	0.000	0.000	0.000	0.000	0.000	0.000
78	A	78	PHE	0	-0.021	-0.010	35.160	0.002	0.002	0.000	0.000	0.000	0.000
79	A	79	ASP	-1	-0.753	-0.868	37.197	0.010	0.010	0.000	0.000	0.000	0.000
80	A	80	ASP	-1	-0.729	-0.834	39.268	0.025	0.025	0.000	0.000	0.000	0.000
81	A	81	TYR	0	-0.068	-0.053	41.152	0.002	0.002	0.000	0.000	0.000	0.000
82	A	82	LYS	1	0.854	0.958	44.907	-0.013	-0.013	0.000	0.000	0.000	0.000
83	A	83	ARG	1	0.815	0.905	41.064	-0.002	-0.002	0.000	0.000	0.000	0.000
84	A	84	ILE	0	0.021	0.007	45.207	0.001	0.001	0.000	0.000	0.000	0.000
85	A	85	ASP	-1	-0.772	-0.889	44.174	0.001	0.001	0.000	0.000	0.000	0.000
86	A	86	LEU	0	0.037	0.010	47.073	-0.001	-0.001	0.000	0.000	0.000	0.000
87	A	87	PRO	0	0.004	-0.002	50.506	-0.001	-0.001	0.000	0.000	0.000	0.000
88	A	88	ALA	0	-0.025	-0.016	48.452	-0.001	-0.001	0.000	0.000	0.000	0.000
89	A	89	LEU	0	-0.003	-0.011	49.541	-0.001	-0.001	0.000	0.000	0.000	0.000
90	A	90	GLY	0	0.042	0.039	45.693	-0.001	-0.001	0.000	0.000	0.000	0.000
91	A	91	ASN	0	-0.071	-0.035	45.044	-0.002	-0.002	0.000	0.000	0.000	0.000
92	A	92	GLU	-1	-0.845	-0.903	41.893	-0.001	-0.001	0.000	0.000	0.000	0.000
93	A	93	CYS	0	0.051	0.020	42.935	-0.002	-0.002	0.000	0.000	0.000	0.000
94	A	94	PRO	0	0.082	0.047	44.662	0.001	0.001	0.000	0.000	0.000	0.000
95	A	95	PRO	0	-0.087	-0.051	46.757	0.001	0.001	0.000	0.000	0.000	0.000
96	A	96	SER	0	0.051	0.032	41.542	0.002	0.002	0.000	0.000	0.000	0.000
97	A	97	GLU	-1	-0.855	-0.958	41.413	-0.010	-0.010	0.000	0.000	0.000	0.000
98	A	98	MET	0	-0.105	-0.025	42.939	0.000	0.000	0.000	0.000	0.000	0.000
99	A	99	PHE	0	-0.033	-0.002	41.480	0.001	0.001	0.000	0.000	0.000	0.000
100	A	100	GLU	-1	-0.772	-0.903	36.928	0.007	0.007	0.000	0.000	0.000	0.000
101	A	101	LEU	0	-0.056	-0.021	37.031	0.000	0.000	0.000	0.000	0.000	0.000
102	A	102	PRO	0	0.001	0.027	32.095	-0.003	-0.003	0.000	0.000	0.000	0.000
103	A	103	THR	0	0.035	-0.004	34.020	-0.002	-0.002	0.000	0.000	0.000	0.000
104	A	104	LYS	1	0.834	0.936	28.518	0.022	0.022	0.000	0.000	0.000	0.000
105	A	105	VAL	0	0.008	0.003	31.556	0.001	0.001	0.000	0.000	0.000	0.000
106	A	106	PHE	0	0.010	-0.008	29.968	-0.004	-0.004	0.000	0.000	0.000	0.000
107	A	107	MET	0	0.040	0.034	29.371	-0.007	-0.007	0.000	0.000	0.000	0.000
108	A	108	LEU	0	0.035	0.023	28.893	-0.007	-0.007	0.000	0.000	0.000	0.000
109	A	109	LYS	1	0.934	0.963	25.154	0.068	0.068	0.000	0.000	0.000	0.000
110	A	110	ASP	-1	-0.790	-0.899	23.018	-0.075	-0.075	0.000	0.000	0.000	0.000
111	A	111	ALA	0	-0.011	-0.012	21.657	0.005	0.005	0.000	0.000	0.000	0.000
112	A	112	ASP	-1	-0.865	-0.944	19.205	-0.110	-0.110	0.000	0.000	0.000	0.000
113	A	113	VAL	0	0.002	0.007	20.405	0.013	0.013	0.000	0.000	0.000	0.000
114	A	114	HIS	1	0.789	0.916	22.916	0.069	0.069	0.000	0.000	0.000	0.000
115	A	115	GLU	-1	-0.800	-0.894	21.510	-0.018	-0.018	0.000	0.000	0.000	0.000
116	A	116	TRP	0	-0.043	-0.033	25.728	-0.003	-0.003	0.000	0.000	0.000	0.000
117	A	117	GLN	0	0.035	0.023	23.778	0.007	0.007	0.000	0.000	0.000	0.000
118	A	118	PHE	0	-0.022	-0.011	27.176	-0.003	-0.003	0.000	0.000	0.000	0.000
119	A	119	ASN	0	0.047	0.009	29.708	0.003	0.003	0.000	0.000	0.000	0.000
120	A	120	TYR	0	-0.091	-0.073	31.690	-0.003	-0.003	0.000	0.000	0.000	0.000
121	A	121	GLY	0	0.058	0.002	34.009	0.004	0.004	0.000	0.000	0.000	0.000
122	A	122	GLU	-1	-0.988	-0.979	33.741	0.015	0.015	0.000	0.000	0.000	0.000
123	A	123	LEU	0	-0.020	0.001	34.596	-0.002	-0.002	0.000	0.000	0.000	0.000
124	A	124	THR	0	0.006	-0.007	37.577	-0.002	-0.002	0.000	0.000	0.000	0.000
125	A	125	GLY	0	-0.014	0.002	39.348	0.000	0.000	0.000	0.000	0.000	0.000
126	A	126	HIS	1	0.823	0.924	39.957	-0.027	-0.027	0.000	0.000	0.000	0.000
127	A	127	GLY	0	0.082	0.054	36.380	0.002	0.002	0.000	0.000	0.000	0.000
128	A	128	LEU	0	-0.065	-0.035	33.959	-0.003	-0.003	0.000	0.000	0.000	0.000
129	A	129	CYS	0	-0.007	0.001	36.017	0.002	0.002	0.000	0.000	0.000	0.000
130	A	130	ASN	0	0.065	0.034	35.216	-0.005	-0.005	0.000	0.000	0.000	0.000
131	A	131	TRP	0	-0.041	-0.025	36.443	-0.003	-0.003	0.000	0.000	0.000	0.000
132	A	132	ALA	0	0.028	0.006	40.072	-0.001	-0.001	0.000	0.000	0.000	0.000
133	A	133	ASN	0	-0.002	0.000	41.437	-0.003	-0.003	0.000	0.000	0.000	0.000
134	A	134	VAL	0	0.026	-0.004	43.758	0.000	0.000	0.000	0.000	0.000	0.000
135	A	135	ALA	0	-0.014	0.007	45.967	-0.002	-0.002	0.000	0.000	0.000	0.000
136	A	136	THR	0	-0.074	-0.059	40.900	-0.001	-0.001	0.000	0.000	0.000	0.000
137	A	137	GLN	0	-0.008	-0.005	40.416	0.001	0.001	0.000	0.000	0.000	0.000
138	A	138	PRO	0	-0.023	0.006	35.685	-0.002	-0.002	0.000	0.000	0.000	0.000
139	A	139	THR	0	0.009	0.004	36.504	0.001	0.001	0.000	0.000	0.000	0.000
140	A	140	LEU	0	0.007	-0.003	31.701	-0.002	-0.002	0.000	0.000	0.000	0.000
141	A	141	TYR	0	-0.003	-0.005	35.657	0.000	0.000	0.000	0.000	0.000	0.000
142	A	142	PHE	0	0.025	0.005	30.352	-0.002	-0.002	0.000	0.000	0.000	0.000
143	A	143	PHE	0	0.033	0.001	35.918	0.000	0.000	0.000	0.000	0.000	0.000
144	A	144	VAL	0	-0.030	-0.010	37.463	-0.002	-0.002	0.000	0.000	0.000	0.000
145	A	145	ALA	0	-0.010	-0.010	38.629	0.002	0.002	0.000	0.000	0.000	0.000
146	A	146	SER	0	-0.038	-0.004	38.613	0.000	0.000	0.000	0.000	0.000	0.000
147	A	147	THR	0	-0.023	-0.050	40.808	0.003	0.003	0.000	0.000	0.000	0.000
148	A	148	ASN	0	-0.078	-0.055	42.594	0.000	0.000	0.000	0.000	0.000	0.000
149	A	149	GLN	0	-0.039	-0.018	38.892	-0.003	-0.003	0.000	0.000	0.000	0.000
150	A	150	VAL	0	0.000	-0.002	38.433	0.002	0.002	0.000	0.000	0.000	0.000
151	A	151	THR	0	-0.051	-0.041	39.141	0.000	0.000	0.000	0.000	0.000	0.000
152	A	152	MET	0	-0.030	-0.002	34.883	-0.003	-0.003	0.000	0.000	0.000	0.000
153	A	153	ALA	0	0.021	0.001	36.136	0.002	0.002	0.000	0.000	0.000	0.000
154	A	154	ALA	0	-0.035	-0.029	35.753	0.003	0.003	0.000	0.000	0.000	0.000
155	A	155	ASP	-1	-0.839	-0.920	36.063	-0.025	-0.025	0.000	0.000	0.000	0.000
156	A	156	TRP	0	0.000	0.006	29.044	0.000	0.000	0.000	0.000	0.000	0.000
157	A	157	GLN	0	0.039	0.023	28.561	0.004	0.004	0.000	0.000	0.000	0.000
158	A	158	CYS	0	-0.049	-0.007	28.552	-0.006	-0.006	0.000	0.000	0.000	0.000
159	A	159	ILE	0	-0.004	-0.018	24.553	0.006	0.006	0.000	0.000	0.000	0.000
160	A	160	VAL	0	0.002	0.003	26.222	-0.006	-0.006	0.000	0.000	0.000	0.000
161	A	161	THR	0	0.013	0.008	20.824	0.001	0.001	0.000	0.000	0.000	0.000
162	A	162	MET	0	-0.027	0.014	24.123	-0.008	-0.008	0.000	0.000	0.000	0.000
163	A	163	HIS	0	-0.005	-0.003	18.607	-0.008	-0.008	0.000	0.000	0.000	0.000
164	A	164	VAL	0	-0.011	-0.029	22.634	-0.011	-0.011	0.000	0.000	0.000	0.000
165	A	165	ASP	-1	-0.873	-0.908	22.796	0.107	0.107	0.000	0.000	0.000	0.000
166	A	166	MET	0	-0.018	-0.019	24.407	-0.013	-0.013	0.000	0.000	0.000	0.000
167	A	167	GLY	0	0.058	0.045	26.534	-0.008	-0.008	0.000	0.000	0.000	0.000
168	A	168	PRO	0	-0.052	-0.034	28.200	0.008	0.008	0.000	0.000	0.000	0.000
169	A	169	VAL	0	0.013	0.007	30.553	-0.003	-0.003	0.000	0.000	0.000	0.000
170	A	170	ILE	0	-0.071	-0.023	33.755	-0.001	-0.001	0.000	0.000	0.000	0.000
171	A	171	ASP	-1	-0.892	-0.955	36.700	0.043	0.043	0.000	0.000	0.000	0.000
172	A	172	ARG	1	0.796	0.907	40.041	-0.035	-0.035	0.000	0.000	0.000	0.000
173	A	173	PHE	0	0.000	0.009	40.185	0.002	0.002	0.000	0.000	0.000	0.000
174	A	174	GLU	-1	-0.845	-0.941	41.240	0.026	0.026	0.000	0.000	0.000	0.000
175	A	175	LEU	0	0.008	0.018	37.412	0.001	0.001	0.000	0.000	0.000	0.000
176	A	176	ASN	0	-0.009	-0.014	41.223	-0.001	-0.001	0.000	0.000	0.000	0.000
177	A	177	PRO	0	-0.017	0.011	42.676	0.000	0.000	0.000	0.000	0.000	0.000
178	A	178	THR	0	0.035	0.017	41.704	-0.001	-0.001	0.000	0.000	0.000	0.000
179	A	179	MET	0	-0.008	0.007	44.383	-0.002	-0.002	0.000	0.000	0.000	0.000
180	A	180	THR	0	-0.008	-0.018	48.074	0.002	0.002	0.000	0.000	0.000	0.000
181	A	181	TRP	0	-0.067	-0.039	51.337	-0.001	-0.001	0.000	0.000	0.000	0.000
182	A	182	PRO	0	0.021	-0.008	54.672	-0.001	-0.001	0.000	0.000	0.000	0.000
183	A	183	ILE	0	-0.010	0.003	52.634	0.000	0.000	0.000	0.000	0.000	0.000
184	A	184	GLN	0	-0.027	-0.004	51.390	-0.001	-0.001	0.000	0.000	0.000	0.000
185	A	185	LEU	0	-0.027	-0.010	48.265	0.000	0.000	0.000	0.000	0.000	0.000
186	A	186	GLY	0	0.051	0.015	47.659	0.001	0.001	0.000	0.000	0.000	0.000
187	A	187	ASP	-1	-0.910	-0.949	45.031	0.000	0.000	0.000	0.000	0.000	0.000
188	A	188	THR	0	-0.024	-0.019	41.887	-0.002	-0.002	0.000	0.000	0.000	0.000
189	A	189	PHE	0	-0.020	-0.005	44.526	0.002	0.002	0.000	0.000	0.000	0.000
190	A	190	ALA	0	0.076	0.037	40.366	-0.002	-0.002	0.000	0.000	0.000	0.000
191	A	191	ILE	0	-0.073	-0.028	42.290	0.001	0.001	0.000	0.000	0.000	0.000
192	A	192	ASP	-1	-0.859	-0.910	38.227	-0.009	-0.009	0.000	0.000	0.000	0.000
193	A	193	ARG	1	0.911	0.940	41.160	0.007	0.007	0.000	0.000	0.000	0.000
194	A	194	TYR	0	0.059	0.047	35.070	-0.004	-0.004	0.000	0.000	0.000	0.000
195	A	195	TYR	0	-0.020	-0.009	41.499	0.002	0.002	0.000	0.000	0.000	0.000
196	A	196	GLU	-1	-0.852	-0.935	43.359	-0.015	-0.015	0.000	0.000	0.000	0.000
197	A	197	ALA	0	-0.021	-0.009	42.117	0.000	0.000	0.000	0.000	0.000	0.000
198	A	198	LYS	1	0.873	0.937	43.784	0.018	0.018	0.000	0.000	0.000	0.000
199	A	199	GLU	-1	-0.800	-0.878	45.001	-0.025	-0.025	0.000	0.000	0.000	0.000
200	A	200	ILE	0	0.001	-0.013	46.875	0.001	0.001	0.000	0.000	0.000	0.000
201	A	201	LYS	1	0.925	0.964	47.554	0.028	0.028	0.000	0.000	0.000	0.000
202	A	202	LEU	0	-0.048	-0.026	49.745	0.001	0.001	0.000	0.000	0.000	0.000
203	A	203	ASP	-1	-0.922	-0.968	51.515	-0.021	-0.021	0.000	0.000	0.000	0.000
204	A	204	GLY	0	0.028	0.014	54.402	0.001	0.001	0.000	0.000	0.000	0.000
205	A	205	SER	0	-0.047	0.000	51.435	0.001	0.001	0.000	0.000	0.000	0.000
206	A	206	THR	0	0.022	-0.001	53.649	-0.001	-0.001	0.000	0.000	0.000	0.000
207	A	207	SER	0	-0.032	-0.030	54.030	0.001	0.001	0.000	0.000	0.000	0.000
208	A	208	MET	0	0.017	0.035	49.305	0.001	0.001	0.000	0.000	0.000	0.000
209	A	209	LEU	0	0.021	0.010	51.521	0.000	0.000	0.000	0.000	0.000	0.000
210	A	210	SER	0	-0.017	-0.004	47.026	0.000	0.000	0.000	0.000	0.000	0.000
211	A	211	ILE	0	0.040	0.022	50.248	0.000	0.000	0.000	0.000	0.000	0.000
212	A	212	SER	0	0.000	0.001	50.739	0.001	0.001	0.000	0.000	0.000	0.000
213	A	213	TYR	0	-0.045	-0.032	51.208	0.000	0.000	0.000	0.000	0.000	0.000
214	A	214	ASN	0	-0.006	0.010	53.576	0.001	0.001	0.000	0.000	0.000	0.000
215	A	215	PHE	0	-0.033	-0.029	48.066	0.000	0.000	0.000	0.000	0.000	0.000
216	A	216	GLY	0	0.034	0.023	51.591	0.001	0.001	0.000	0.000	0.000	0.000
217	A	217	GLY	0	0.040	0.020	54.216	0.001	0.001	0.000	0.000	0.000	0.000
218	A	218	PRO	0	-0.041	-0.021	54.281	0.000	0.000	0.000	0.000	0.000	0.000
219	A	219	VAL	0	0.043	0.036	53.200	0.000	0.000	0.000	0.000	0.000	0.000
220	A	220	LYS	1	0.880	0.926	54.256	0.004	0.004	0.000	0.000	0.000	0.000
221	A	221	HIS	0	0.067	0.043	48.494	-0.001	-0.001	0.000	0.000	0.000	0.000
222	A	222	SER	0	0.038	0.007	52.425	0.000	0.000	0.000	0.000	0.000	0.000
223	A	223	LYS	1	0.837	0.936	49.682	0.006	0.006	0.000	0.000	0.000	0.000
224	A	224	LYS	1	0.843	0.918	51.782	0.001	0.001	0.000	0.000	0.000	0.000
225	A	225	HIS	1	0.877	0.936	54.281	-0.001	-0.001	0.000	0.000	0.000	0.000
226	A	226	ALA	0	0.021	0.019	49.950	0.001	0.001	0.000	0.000	0.000	0.000
227	A	227	ILE	0	0.014	0.022	51.847	-0.001	-0.001	0.000	0.000	0.000	0.000
228	A	228	SER	0	0.076	0.011	46.566	0.000	0.000	0.000	0.000	0.000	0.000
229	A	229	TYR	0	0.041	0.014	44.667	-0.001	-0.001	0.000	0.000	0.000	0.000
230	A	230	SER	0	-0.006	0.002	45.660	-0.001	-0.001	0.000	0.000	0.000	0.000
231	A	231	ARG	1	0.829	0.920	47.460	0.003	0.003	0.000	0.000	0.000	0.000
232	A	232	ALA	0	0.040	0.021	50.752	0.000	0.000	0.000	0.000	0.000	0.000
233	A	233	VAL	0	0.032	0.032	48.307	0.000	0.000	0.000	0.000	0.000	0.000
234	A	234	MET	0	-0.030	-0.006	50.097	0.000	0.000	0.000	0.000	0.000	0.000
235	A	235	SER	0	-0.047	-0.041	52.775	0.000	0.000	0.000	0.000	0.000	0.000
236	A	236	ARG	1	0.822	0.899	55.785	-0.004	-0.004	0.000	0.000	0.000	0.000
237	A	237	ASN	0	-0.011	-0.017	57.540	0.001	0.001	0.000	0.000	0.000	0.000
238	A	238	LEU	0	0.018	0.035	58.619	0.000	0.000	0.000	0.000	0.000	0.000
239	A	239	GLY	0	0.012	-0.005	58.606	-0.001	-0.001	0.000	0.000	0.000	0.000
240	A	240	TRP	0	-0.071	-0.031	49.841	0.000	0.000	0.000	0.000	0.000	0.000
241	A	241	SER	0	0.077	0.019	54.997	-0.001	-0.001	0.000	0.000	0.000	0.000
242	A	242	GLY	0	0.060	0.029	51.439	0.001	0.001	0.000	0.000	0.000	0.000
243	A	243	THR	0	-0.073	-0.045	46.525	-0.001	-0.001	0.000	0.000	0.000	0.000
244	A	244	ILE	0	0.007	0.005	45.174	0.001	0.001	0.000	0.000	0.000	0.000
245	A	245	SER	0	-0.028	-0.013	41.093	-0.001	-0.001	0.000	0.000	0.000	0.000
246	A	246	GLY	0	0.038	-0.001	40.360	0.002	0.002	0.000	0.000	0.000	0.000
247	A	247	SER	0	-0.037	-0.012	36.960	-0.003	-0.003	0.000	0.000	0.000	0.000
248	A	248	VAL	0	-0.001	-0.003	38.502	0.002	0.002	0.000	0.000	0.000	0.000
249	A	249	LYS	1	0.876	0.946	33.912	0.025	0.025	0.000	0.000	0.000	0.000
250	A	250	SER	0	-0.042	-0.035	36.276	0.002	0.002	0.000	0.000	0.000	0.000
251	A	251	VAL	0	0.008	-0.023	36.181	-0.001	-0.001	0.000	0.000	0.000	0.000
252	A	252	SER	0	0.004	0.012	37.137	-0.001	-0.001	0.000	0.000	0.000	0.000
253	A	253	SER	0	-0.016	-0.007	36.159	-0.003	-0.003	0.000	0.000	0.000	0.000
254	A	254	LEU	0	0.019	-0.002	31.741	0.002	0.002	0.000	0.000	0.000	0.000
255	A	255	PHE	0	-0.043	-0.009	36.277	-0.001	-0.001	0.000	0.000	0.000	0.000
256	A	256	CYS	0	-0.054	-0.015	39.416	0.003	0.003	0.000	0.000	0.000	0.000
257	A	257	THR	0	-0.006	0.002	38.911	-0.001	-0.001	0.000	0.000	0.000	0.000
258	A	258	ALA	0	0.034	0.012	41.605	0.002	0.002	0.000	0.000	0.000	0.000
259	A	259	SER	0	-0.003	0.013	42.923	-0.001	-0.001	0.000	0.000	0.000	0.000
260	A	260	PHE	0	-0.001	0.000	41.939	0.002	0.002	0.000	0.000	0.000	0.000
261	A	261	VAL	0	0.000	-0.002	46.435	-0.001	-0.001	0.000	0.000	0.000	0.000
262	A	262	ILE	0	0.006	0.018	43.973	0.001	0.001	0.000	0.000	0.000	0.000
263	A	263	PHE	0	0.003	-0.015	48.238	0.000	0.000	0.000	0.000	0.000	0.000
264	A	264	PRO	0	0.017	0.030	51.529	0.000	0.000	0.000	0.000	0.000	0.000
265	A	265	TRP	0	-0.063	-0.041	53.699	0.000	0.000	0.000	0.000	0.000	0.000
266	A	266	GLU	-1	-0.748	-0.878	56.881	-0.008	-0.008	0.000	0.000	0.000	0.000
267	A	267	CYM	-1	-0.793	-0.844	59.708	-0.010	-0.010	0.000	0.000	0.000	0.000
268	A	268	GLU	-1	-0.868	-0.946	60.221	-0.011	-0.011	0.000	0.000	0.000	0.000
269	A	269	ALA	0	-0.002	-0.007	58.656	0.000	0.000	0.000	0.000	0.000	0.000
270	A	270	PRO	0	-0.039	0.001	56.790	0.001	0.001	0.000	0.000	0.000	0.000
271	A	271	PRO	0	-0.010	-0.004	58.998	-0.001	-0.001	0.000	0.000	0.000	0.000
272	A	272	THR	0	-0.032	-0.031	60.523	-0.001	-0.001	0.000	0.000	0.000	0.000
273	A	273	LEU	0	0.090	0.044	53.073	0.000	0.000	0.000	0.000	0.000	0.000
274	A	274	ARG	1	0.872	0.928	56.656	0.016	0.016	0.000	0.000	0.000	0.000
275	A	275	GLN	0	0.010	0.014	59.223	0.000	0.000	0.000	0.000	0.000	0.000
276	A	276	VAL	0	0.019	0.014	52.963	0.000	0.000	0.000	0.000	0.000	0.000
277	A	277	LEU	0	0.007	-0.007	51.945	0.000	0.000	0.000	0.000	0.000	0.000
278	A	278	TRP	0	0.039	0.012	54.948	0.000	0.000	0.000	0.000	0.000	0.000
279	A	279	GLY	0	-0.013	0.016	56.185	0.001	0.001	0.000	0.000	0.000	0.000
280	A	280	PRO	0	-0.023	-0.020	52.015	-0.001	-0.001	0.000	0.000	0.000	0.000
281	A	281	HIS	0	-0.044	-0.020	49.411	-0.001	-0.001	0.000	0.000	0.000	0.000
282	A	282	GLN	0	0.012	-0.006	41.481	0.001	0.001	0.000	0.000	0.000	0.000
283	A	283	ILE	0	-0.007	-0.002	45.216	0.000	0.000	0.000	0.000	0.000	0.000
284	A	284	MET	0	-0.068	-0.020	39.837	-0.001	-0.001	0.000	0.000	0.000	0.000
285	A	285	HIS	0	0.047	-0.003	39.889	0.001	0.001	0.000	0.000	0.000	0.000
286	A	286	GLY	0	0.052	0.038	38.354	-0.003	-0.003	0.000	0.000	0.000	0.000
287	A	287	ASP	-1	-0.857	-0.915	34.203	-0.043	-0.043	0.000	0.000	0.000	0.000
288	A	288	GLY	0	-0.002	0.001	36.034	-0.001	-0.001	0.000	0.000	0.000	0.000
289	A	289	GLN	0	-0.027	-0.021	34.110	-0.001	-0.001	0.000	0.000	0.000	0.000
290	A	290	PHE	0	0.018	0.015	38.280	-0.001	-0.001	0.000	0.000	0.000	0.000
291	A	291	GLU	-1	-0.808	-0.882	41.911	-0.013	-0.013	0.000	0.000	0.000	0.000
292	A	292	ILE	0	-0.036	-0.011	44.259	-0.001	-0.001	0.000	0.000	0.000	0.000
293	A	293	ALA	0	0.036	0.019	48.017	0.001	0.001	0.000	0.000	0.000	0.000
294	A	294	ILE	0	-0.037	-0.013	51.100	-0.001	-0.001	0.000	0.000	0.000	0.000
295	A	295	LYS	1	0.944	0.966	53.689	0.012	0.012	0.000	0.000	0.000	0.000
296	A	296	THR	0	0.005	0.000	56.937	0.000	0.000	0.000	0.000	0.000	0.000
297	A	297	ARG	1	0.822	0.875	60.313	0.007	0.007	0.000	0.000	0.000	0.000
298	A	298	LEU	0	-0.054	-0.023	62.863	0.000	0.000	0.000	0.000	0.000	0.000
299	A	299	HIS	0	-0.065	-0.012	56.157	0.000	0.000	0.000	0.000	0.000	0.000
300	A	300	SER	0	0.027	-0.015	58.233	-0.001	-0.001	0.000	0.000	0.000	0.000
301	A	301	ALA	0	-0.009	0.020	56.419	0.000	0.000	0.000	0.000	0.000	0.000
302	A	302	ALA	0	0.017	0.022	58.554	0.001	0.001	0.000	0.000	0.000	0.000
303	A	303	THR	0	-0.051	-0.044	55.349	0.000	0.000	0.000	0.000	0.000	0.000
304	A	304	THR	0	-0.028	-0.065	56.298	0.000	0.000	0.000	0.000	0.000	0.000
305	A	305	GLU	-1	-0.893	-0.903	58.855	-0.003	-0.003	0.000	0.000	0.000	0.000
306	A	306	GLU	-1	-0.905	-0.966	57.499	-0.008	-0.008	0.000	0.000	0.000	0.000
307	A	307	GLY	0	0.011	-0.001	58.826	0.000	0.000	0.000	0.000	0.000	0.000
308	A	308	PHE	0	-0.023	0.000	60.232	0.000	0.000	0.000	0.000	0.000	0.000
309	A	309	GLY	0	0.069	0.014	57.564	0.000	0.000	0.000	0.000	0.000	0.000
310	A	310	ARG	1	0.697	0.814	54.639	0.011	0.011	0.000	0.000	0.000	0.000
311	A	311	LEU	0	-0.004	0.010	46.946	0.000	0.000	0.000	0.000	0.000	0.000
312	A	312	GLY	0	0.009	0.012	51.506	0.000	0.000	0.000	0.000	0.000	0.000
313	A	313	ILE	0	-0.015	-0.024	46.621	-0.001	-0.001	0.000	0.000	0.000	0.000
314	A	314	LEU	0	0.008	0.012	49.847	0.000	0.000	0.000	0.000	0.000	0.000
315	A	315	PRO	0	-0.005	-0.009	49.190	-0.001	-0.001	0.000	0.000	0.000	0.000
316	A	316	LEU	0	-0.045	-0.018	48.149	0.001	0.001	0.000	0.000	0.000	0.000
317	A	317	SER	0	-0.004	0.003	47.086	0.000	0.000	0.000	0.000	0.000	0.000
318	A	318	GLY	0	0.008	-0.006	47.828	-0.001	-0.001	0.000	0.000	0.000	0.000
319	A	319	PRO	0	-0.050	-0.039	45.919	-0.001	-0.001	0.000	0.000	0.000	0.000
320	A	320	ILE	0	0.018	0.019	43.945	0.001	0.001	0.000	0.000	0.000	0.000
321	A	321	ALA	0	0.011	-0.011	43.629	-0.002	-0.002	0.000	0.000	0.000	0.000
322	A	322	PRO	0	-0.023	-0.008	42.226	0.001	0.001	0.000	0.000	0.000	0.000
323	A	323	ASP	-1	-0.854	-0.922	45.441	-0.035	-0.035	0.000	0.000	0.000	0.000
324	A	324	ALA	0	-0.026	-0.013	44.439	0.001	0.001	0.000	0.000	0.000	0.000
325	A	325	HIS	0	-0.058	-0.018	41.324	-0.002	-0.002	0.000	0.000	0.000	0.000
326	A	326	VAL	0	-0.009	-0.011	44.735	0.002	0.002	0.000	0.000	0.000	0.000
327	A	327	GLY	0	0.024	0.017	44.743	-0.001	-0.001	0.000	0.000	0.000	0.000
328	A	328	SER	0	-0.045	-0.053	46.075	-0.001	-0.001	0.000	0.000	0.000	0.000
329	A	329	TYR	0	0.016	-0.002	38.981	-0.001	-0.001	0.000	0.000	0.000	0.000
330	A	330	GLU	-1	-0.738	-0.843	41.581	-0.024	-0.024	0.000	0.000	0.000	0.000
331	A	331	PHE	0	-0.012	-0.020	40.262	-0.003	-0.003	0.000	0.000	0.000	0.000
332	A	332	ILE	0	0.018	0.023	38.134	0.003	0.003	0.000	0.000	0.000	0.000
333	A	333	VAL	0	-0.023	-0.010	40.067	-0.002	-0.002	0.000	0.000	0.000	0.000
334	A	334	HIS	0	-0.071	-0.054	36.064	-0.001	-0.001	0.000	0.000	0.000	0.000
335	A	335	ILE	0	-0.004	0.005	40.632	-0.001	-0.001	0.000	0.000	0.000	0.000
336	A	336	ASN	0	-0.032	-0.024	37.108	0.000	0.000	0.000	0.000	0.000	0.000
337	A	337	THR	0	0.008	-0.002	39.820	0.002	0.002	0.000	0.000	0.000	0.000
338	A	338	TRP	0	0.014	0.006	42.622	-0.002	-0.002	0.000	0.000	0.000	0.000
339	A	339	ARG	1	0.891	0.940	41.084	0.013	0.013	0.000	0.000	0.000	0.000
340	A	340	PRO	0	-0.017	-0.015	47.461	-0.001	-0.001	0.000	0.000	0.000	0.000
341	A	341	ASP	-1	-0.775	-0.871	51.181	-0.006	-0.006	0.000	0.000	0.000	0.000
342	A	342	SER	0	-0.067	-0.036	53.781	0.000	0.000	0.000	0.000	0.000	0.000
343	A	343	GLN	0	-0.071	-0.027	56.474	0.000	0.000	0.000	0.000	0.000	0.000
344	A	344	VAL	0	0.011	0.003	58.592	0.000	0.000	0.000	0.000	0.000	0.000
345	A	345	HIS	0	0.043	0.036	57.738	-0.001	-0.001	0.000	0.000	0.000	0.000
346	A	346	PRO	0	0.009	0.021	61.014	0.001	0.001	0.000	0.000	0.000	0.000
347	A	347	PRO	0	0.003	-0.013	61.390	0.000	0.000	0.000	0.000	0.000	0.000
348	A	348	MET	0	-0.029	-0.004	59.903	0.000	0.000	0.000	0.000	0.000	0.000
349	A	349	PHE	0	-0.015	-0.007	63.200	0.000	0.000	0.000	0.000	0.000	0.000
350	A	350	SER	0	0.022	0.005	65.413	0.000	0.000	0.000	0.000	0.000	0.000
351	A	351	SER	0	0.034	0.007	63.846	0.000	0.000	0.000	0.000	0.000	0.000
352	A	352	SER	0	-0.034	-0.006	63.900	0.000	0.000	0.000	0.000	0.000	0.000
353	A	353	GLU	-1	-0.714	-0.804	60.520	0.006	0.006	0.000	0.000	0.000	0.000
354	A	354	LEU	0	-0.053	-0.039	63.329	0.001	0.001	0.000	0.000	0.000	0.000
355	A	355	TYR	0	-0.035	-0.033	60.853	-0.001	-0.001	0.000	0.000	0.000	0.000
356	A	356	ASN	0	-0.092	-0.103	65.015	0.000	0.000	0.000	0.000	0.000	0.000
357	A	357	TRP	0	-0.049	-0.030	61.708	0.000	0.000	0.000	0.000	0.000	0.000
358	A	358	PHE	0	0.067	0.009	64.831	0.000	0.000	0.000	0.000	0.000	0.000
359	A	359	THR	0	0.033	0.029	67.695	0.000	0.000	0.000	0.000	0.000	0.000
360	A	360	LEU	0	-0.033	0.007	71.279	0.000	0.000	0.000	0.000	0.000	0.000
361	A	361	THR	0	0.061	0.021	73.301	0.000	0.000	0.000	0.000	0.000	0.000
362	A	362	ASN	0	0.018	0.012	76.484	0.000	0.000	0.000	0.000	0.000	0.000
363	A	363	LEU	0	0.024	0.031	75.939	0.000	0.000	0.000	0.000	0.000	0.000
364	A	364	LYS	1	0.808	0.884	77.281	-0.005	-0.005	0.000	0.000	0.000	0.000
365	A	365	PRO	0	-0.019	-0.006	78.699	0.000	0.000	0.000	0.000	0.000	0.000
366	A	366	ASP	-1	-0.752	-0.833	80.372	0.007	0.007	0.000	0.000	0.000	0.000
367	A	367	ALA	0	-0.016	-0.019	81.594	0.000	0.000	0.000	0.000	0.000	0.000
368	A	368	ASN	0	-0.094	-0.044	84.665	0.000	0.000	0.000	0.000	0.000	0.000
369	A	369	THR	0	-0.016	-0.052	83.150	0.000	0.000	0.000	0.000	0.000	0.000
370	A	370	GLY	0	-0.024	0.004	84.751	0.000	0.000	0.000	0.000	0.000	0.000
371	A	371	VAL	0	-0.009	-0.013	79.783	0.000	0.000	0.000	0.000	0.000	0.000
372	A	372	VAL	0	-0.023	-0.005	75.575	0.000	0.000	0.000	0.000	0.000	0.000
373	A	373	ASN	0	0.019	0.017	74.110	0.000	0.000	0.000	0.000	0.000	0.000
374	A	374	PHE	0	0.034	0.008	70.835	0.000	0.000	0.000	0.000	0.000	0.000
375	A	375	ASP	-1	-0.817	-0.895	67.180	0.011	0.011	0.000	0.000	0.000	0.000
376	A	376	ILE	0	-0.013	-0.002	64.527	0.000	0.000	0.000	0.000	0.000	0.000
377	A	377	PRO	0	-0.035	-0.021	61.059	0.000	0.000	0.000	0.000	0.000	0.000
378	A	378	GLY	0	0.137	0.064	60.756	0.001	0.001	0.000	0.000	0.000	0.000
379	A	379	TYR	0	-0.049	-0.004	56.120	0.000	0.000	0.000	0.000	0.000	0.000
380	A	380	ILE	0	0.004	0.001	57.101	-0.001	-0.001	0.000	0.000	0.000	0.000
381	A	381	HIS	0	-0.026	-0.035	56.679	0.000	0.000	0.000	0.000	0.000	0.000
382	A	382	ASP	-1	-0.874	-0.939	57.938	0.006	0.006	0.000	0.000	0.000	0.000
383	A	383	PHE	0	-0.051	-0.017	60.661	0.000	0.000	0.000	0.000	0.000	0.000
384	A	384	ALA	0	0.021	-0.005	63.546	-0.001	-0.001	0.000	0.000	0.000	0.000
385	A	385	SER	0	-0.066	-0.054	65.978	0.000	0.000	0.000	0.000	0.000	0.000
386	A	386	LYS	1	0.947	0.966	68.520	-0.009	-0.009	0.000	0.000	0.000	0.000
387	A	387	ASP	-1	-0.795	-0.878	71.598	0.008	0.008	0.000	0.000	0.000	0.000
388	A	388	ALA	0	-0.023	-0.017	73.054	0.000	0.000	0.000	0.000	0.000	0.000
389	A	389	THR	0	-0.020	0.004	72.929	0.000	0.000	0.000	0.000	0.000	0.000
390	A	390	VAL	0	-0.008	-0.005	67.819	0.000	0.000	0.000	0.000	0.000	0.000
391	A	391	THR	0	-0.062	-0.036	68.926	0.000	0.000	0.000	0.000	0.000	0.000
392	A	392	LEU	0	0.014	0.020	62.572	0.000	0.000	0.000	0.000	0.000	0.000
393	A	393	ALA	0	0.001	0.014	65.381	-0.001	-0.001	0.000	0.000	0.000	0.000
394	A	394	SER	0	-0.043	-0.039	61.465	0.000	0.000	0.000	0.000	0.000	0.000
395	A	395	ASN	0	0.009	0.017	60.494	0.000	0.000	0.000	0.000	0.000	0.000
396	A	396	PRO	0	0.089	0.051	57.126	0.000	0.000	0.000	0.000	0.000	0.000
397	A	397	LEU	0	0.002	0.020	56.002	0.000	0.000	0.000	0.000	0.000	0.000
398	A	398	SER	0	-0.045	-0.035	56.258	0.000	0.000	0.000	0.000	0.000	0.000
399	A	399	TRP	0	0.011	-0.016	54.858	0.000	0.000	0.000	0.000	0.000	0.000
400	A	400	LEU	0	0.027	-0.002	49.975	0.000	0.000	0.000	0.000	0.000	0.000
401	A	401	VAL	0	-0.010	-0.005	51.407	0.001	0.001	0.000	0.000	0.000	0.000
402	A	402	ALA	0	0.007	-0.003	51.960	0.001	0.001	0.000	0.000	0.000	0.000
403	A	403	ALA	0	-0.055	-0.014	49.093	0.000	0.000	0.000	0.000	0.000	0.000
404	A	404	THR	0	-0.019	-0.009	46.483	0.000	0.000	0.000	0.000	0.000	0.000
405	A	405	GLY	0	-0.024	-0.015	45.582	0.000	0.000	0.000	0.000	0.000	0.000
406	A	406	TRP	0	0.002	-0.003	44.202	0.000	0.000	0.000	0.000	0.000	0.000
407	A	407	HIS	0	0.001	-0.009	48.650	-0.001	-0.001	0.000	0.000	0.000	0.000
408	A	408	TYR	0	0.042	0.028	51.389	0.000	0.000	0.000	0.000	0.000	0.000
409	A	409	GLY	0	0.006	0.002	53.249	0.000	0.000	0.000	0.000	0.000	0.000
410	A	410	GLU	-1	-0.878	-0.928	55.836	0.013	0.013	0.000	0.000	0.000	0.000
411	A	411	VAL	0	-0.005	-0.007	59.657	-0.001	-0.001	0.000	0.000	0.000	0.000
412	A	412	ASP	-1	-0.783	-0.896	62.123	0.011	0.011	0.000	0.000	0.000	0.000
413	A	413	LEU	0	0.029	0.020	64.467	-0.001	-0.001	0.000	0.000	0.000	0.000
414	A	414	CYS	0	-0.053	-0.022	67.550	0.000	0.000	0.000	0.000	0.000	0.000
415	A	415	ILE	0	0.017	0.019	70.140	0.000	0.000	0.000	0.000	0.000	0.000
416	A	416	SER	0	-0.059	-0.045	73.159	0.000	0.000	0.000	0.000	0.000	0.000
417	A	417	TRP	0	0.062	0.050	76.132	0.000	0.000	0.000	0.000	0.000	0.000
418	A	418	SER	0	-0.016	-0.010	78.859	0.000	0.000	0.000	0.000	0.000	0.000
419	A	419	ARG	1	0.801	0.898	82.422	-0.006	-0.006	0.000	0.000	0.000	0.000
420	A	420	SER	0	-0.011	-0.022	85.555	0.000	0.000	0.000	0.000	0.000	0.000
421	A	421	LYS	1	0.812	0.900	87.669	-0.005	-0.005	0.000	0.000	0.000	0.000
422	A	422	GLN	0	0.079	0.034	91.252	0.000	0.000	0.000	0.000	0.000	0.000
423	A	423	ALA	0	0.027	0.005	92.301	0.000	0.000	0.000	0.000	0.000	0.000
424	A	424	GLN	0	-0.018	-0.017	93.365	0.000	0.000	0.000	0.000	0.000	0.000
425	A	425	ALA	0	0.025	0.020	94.741	0.000	0.000	0.000	0.000	0.000	0.000
426	A	426	GLN	0	-0.039	-0.006	88.714	0.000	0.000	0.000	0.000	0.000	0.000
427	A	427	GLU	-1	-0.759	-0.856	89.563	0.005	0.005	0.000	0.000	0.000	0.000
428	A	428	GLY	0	0.045	0.031	87.356	0.000	0.000	0.000	0.000	0.000	0.000
429	A	429	SER	0	0.018	0.010	84.039	0.000	0.000	0.000	0.000	0.000	0.000
430	A	430	VAL	0	-0.010	-0.004	78.119	0.000	0.000	0.000	0.000	0.000	0.000
431	A	431	SER	0	-0.050	-0.030	78.211	0.000	0.000	0.000	0.000	0.000	0.000
432	A	432	ILE	0	-0.021	0.006	72.480	0.000	0.000	0.000	0.000	0.000	0.000
433	A	433	THR	0	-0.009	-0.013	72.597	0.000	0.000	0.000	0.000	0.000	0.000
434	A	434	THR	0	0.045	0.050	66.391	0.000	0.000	0.000	0.000	0.000	0.000
435	A	435	ASN	0	-0.028	-0.008	67.823	0.001	0.001	0.000	0.000	0.000	0.000
436	A	436	TYR	0	0.007	-0.002	59.774	0.000	0.000	0.000	0.000	0.000	0.000
437	A	437	ARG	1	0.881	0.939	63.617	-0.019	-0.019	0.000	0.000	0.000	0.000
438	A	438	ASP	-1	-0.800	-0.918	64.216	0.016	0.016	0.000	0.000	0.000	0.000
439	A	439	TRP	0	-0.054	-0.030	66.950	0.000	0.000	0.000	0.000	0.000	0.000
440	A	440	GLY	0	0.057	0.031	70.642	0.000	0.000	0.000	0.000	0.000	0.000
441	A	441	ALA	0	-0.025	-0.012	71.788	0.000	0.000	0.000	0.000	0.000	0.000
442	A	442	TYR	0	-0.003	0.006	65.107	0.000	0.000	0.000	0.000	0.000	0.000
443	A	443	TRP	0	-0.006	-0.011	68.643	0.000	0.000	0.000	0.000	0.000	0.000
444	A	444	GLN	0	0.041	0.026	69.999	0.000	0.000	0.000	0.000	0.000	0.000
445	A	445	GLY	0	0.016	0.000	71.757	0.000	0.000	0.000	0.000	0.000	0.000
446	A	446	GLN	0	0.006	0.030	74.427	0.000	0.000	0.000	0.000	0.000	0.000
447	A	447	ALA	0	0.032	0.021	77.815	0.000	0.000	0.000	0.000	0.000	0.000
448	A	448	ARG	1	0.886	0.929	76.386	-0.008	-0.008	0.000	0.000	0.000	0.000
449	A	449	ILE	0	-0.005	-0.011	82.263	0.000	0.000	0.000	0.000	0.000	0.000
450	A	450	TYR	0	-0.008	-0.033	85.426	0.000	0.000	0.000	0.000	0.000	0.000
451	A	451	ASP	-1	-0.822	-0.895	82.114	0.007	0.007	0.000	0.000	0.000	0.000
452	A	452	LEU	0	-0.034	-0.015	81.230	0.000	0.000	0.000	0.000	0.000	0.000
453	A	453	ARG	1	0.915	0.934	77.499	-0.006	-0.006	0.000	0.000	0.000	0.000
454	A	454	ARG	1	0.831	0.929	74.409	-0.009	-0.009	0.000	0.000	0.000	0.000
455	A	455	THR	0	-0.015	-0.019	69.864	0.000	0.000	0.000	0.000	0.000	0.000
456	A	456	GLU	-1	-0.815	-0.901	69.382	0.009	0.009	0.000	0.000	0.000	0.000
457	A	457	ALA	0	0.017	0.019	65.468	0.000	0.000	0.000	0.000	0.000	0.000
458	A	458	GLU	-1	-0.907	-0.943	61.680	0.013	0.013	0.000	0.000	0.000	0.000
459	A	459	ILE	0	0.000	-0.007	56.735	0.000	0.000	0.000	0.000	0.000	0.000
460	A	460	PRO	0	0.011	0.014	55.829	0.001	0.001	0.000	0.000	0.000	0.000
461	A	461	ILE	0	-0.053	-0.036	54.091	0.001	0.001	0.000	0.000	0.000	0.000
462	A	462	PHE	0	0.024	0.019	50.250	0.000	0.000	0.000	0.000	0.000	0.000
463	A	463	LEU	0	0.007	0.008	46.846	0.000	0.000	0.000	0.000	0.000	0.000
464	A	464	GLY	0	0.051	0.027	50.437	0.000	0.000	0.000	0.000	0.000	0.000
465	A	465	SER	0	-0.030	-0.014	50.481	-0.001	-0.001	0.000	0.000	0.000	0.000
466	A	466	TYR	0	-0.007	-0.006	50.678	-0.001	-0.001	0.000	0.000	0.000	0.000
467	A	467	ALA	0	0.020	-0.003	52.431	-0.001	-0.001	0.000	0.000	0.000	0.000
468	A	468	GLY	0	0.006	0.007	53.793	0.001	0.001	0.000	0.000	0.000	0.000
469	A	469	ALA	0	0.014	0.015	55.588	0.001	0.001	0.000	0.000	0.000	0.000
470	A	470	THR	0	-0.022	-0.007	50.041	0.001	0.001	0.000	0.000	0.000	0.000
471	A	471	PRO	0	-0.010	0.008	52.787	0.000	0.000	0.000	0.000	0.000	0.000
472	A	472	SER	0	0.001	-0.008	55.412	-0.001	-0.001	0.000	0.000	0.000	0.000
473	A	473	GLY	0	0.006	0.005	57.068	-0.001	-0.001	0.000	0.000	0.000	0.000
474	A	474	ALA	0	-0.050	-0.029	57.449	0.000	0.000	0.000	0.000	0.000	0.000
475	A	475	LEU	0	-0.022	-0.014	58.446	-0.001	-0.001	0.000	0.000	0.000	0.000
476	A	476	GLY	0	0.047	0.027	61.186	0.000	0.000	0.000	0.000	0.000	0.000
477	A	477	LYS	1	0.829	0.911	63.734	-0.014	-0.014	0.000	0.000	0.000	0.000
478	A	478	GLN	0	0.009	-0.008	65.279	0.000	0.000	0.000	0.000	0.000	0.000
479	A	479	ASN	0	-0.045	-0.033	68.941	-0.001	-0.001	0.000	0.000	0.000	0.000
480	A	480	TYR	0	-0.054	-0.061	69.565	0.000	0.000	0.000	0.000	0.000	0.000
481	A	481	VAL	0	0.021	0.013	74.302	0.000	0.000	0.000	0.000	0.000	0.000
482	A	482	ARG	0	0.038	0.007	74.688	0.000	0.000	0.000	0.000	0.000	0.000
483	A	483	ILE	0	0.017	-0.004	79.960	0.000	0.000	0.000	0.000	0.000	0.000
484	A	484	SER	0	-0.076	-0.048	82.996	0.000	0.000	0.000	0.000	0.000	0.000
485	A	485	ILE	0	0.049	0.046	84.239	0.000	0.000	0.000	0.000	0.000	0.000
486	A	486	VAL	0	0.026	0.000	80.250	0.000	0.000	0.000	0.000	0.000	0.000
487	A	487	ASN	0	0.014	-0.001	83.675	0.000	0.000	0.000	0.000	0.000	0.000
488	A	488	ALA	0	0.008	0.012	84.646	0.000	0.000	0.000	0.000	0.000	0.000
489	A	489	LYS	1	0.751	0.881	85.097	-0.005	-0.005	0.000	0.000	0.000	0.000
490	A	490	ASP	-1	-0.772	-0.868	80.300	0.006	0.006	0.000	0.000	0.000	0.000
491	A	491	ILE	0	-0.046	-0.008	81.028	0.000	0.000	0.000	0.000	0.000	0.000
492	A	492	VAL	0	-0.042	-0.025	76.137	0.000	0.000	0.000	0.000	0.000	0.000
493	A	493	ALA	0	-0.007	0.003	76.312	0.000	0.000	0.000	0.000	0.000	0.000
494	A	494	LEU	0	-0.044	-0.028	70.958	0.000	0.000	0.000	0.000	0.000	0.000
495	A	495	ARG	1	0.906	0.949	72.188	-0.004	-0.004	0.000	0.000	0.000	0.000
496	A	496	VAL	0	0.013	0.005	66.630	0.000	0.000	0.000	0.000	0.000	0.000
497	A	497	CYM	-1	-0.763	-0.829	67.471	0.005	0.005	0.000	0.000	0.000	0.000
498	A	498	LEU	0	-0.002	0.009	61.484	0.000	0.000	0.000	0.000	0.000	0.000
499	A	499	ARG	1	0.908	0.946	64.004	-0.008	-0.008	0.000	0.000	0.000	0.000
500	A	500	PRO	0	-0.002	-0.016	58.474	0.001	0.001	0.000	0.000	0.000	0.000
501	A	501	LYS	1	0.754	0.884	60.508	-0.012	-0.012	0.000	0.000	0.000	0.000
502	A	502	SER	0	-0.016	-0.021	55.867	0.000	0.000	0.000	0.000	0.000	0.000
503	A	503	ILE	0	-0.012	0.023	53.683	0.001	0.001	0.000	0.000	0.000	0.000
504	A	504	LYS	1	0.861	0.935	49.584	-0.016	-0.016	0.000	0.000	0.000	0.000
505	A	505	PHE	0	0.044	0.002	49.026	0.000	0.000	0.000	0.000	0.000	0.000
506	A	506	TRP	0	-0.011	-0.014	43.564	-0.001	-0.001	0.000	0.000	0.000	0.000
507	A	507	GLY	0	0.063	0.048	42.165	0.000	0.000	0.000	0.000	0.000	0.000
508	A	508	ARG	1	0.842	0.934	40.145	-0.005	-0.005	0.000	0.000	0.000	0.000
509	A	509	SER	0	0.025	0.003	42.391	0.000	0.000	0.000	0.000	0.000	0.000
510	A	510	ALA	0	0.000	-0.011	44.698	-0.001	-0.001	0.000	0.000	0.000	0.000
511	A	511	THR	0	0.014	0.005	47.604	0.001	0.001	0.000	0.000	0.000	0.000
512	A	512	LEU	0	-0.008	-0.001	47.395	-0.001	-0.001	0.000	0.000	0.000	0.000
513	A	513	PHE	0	0.014	0.008	51.480	-0.001	-0.001	0.000	0.000	0.000	0.000

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