FMO DATABASE

FMODB ID: YV7J2

Calculation Name: 5AOE-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5AOE

Chain ID: A

ChEMBL ID:

UniProt ID: Q04IN8

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	OptHSide
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	488
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-8193578.711536
FMO2-HF: Nuclear repulsion	8003474.951836
FMO2-HF: Total energy	-190103.7597
FMO2-MP2: Total energy	-190666.404675

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:-16:ALA)

Summations of interaction energy for fragment #1(A:-16: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.
-1.104	2.133	0.321	-1.738	-1.822	0.002

Interaction energy analysis for fragmet #1(A:-16:ALA)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.032 / q_NPA : 0.015

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	-14	HIS	0	0.039	0.043	3.813	-1.072	1.437	-0.022	-1.406	-1.081	0.004
4	A	-13	HIS	0	0.005	-0.001	5.016	0.309	0.309	0.000	0.000	0.000	0.000
5	A	-12	HIS	0	-0.016	-0.011	4.636	-0.117	0.016	-0.001	-0.007	-0.125	0.000
6	A	-11	HIS	0	-0.009	-0.009	2.587	-0.005	0.506	0.345	-0.311	-0.546	-0.002
7	A	-10	HIS	0	0.059	0.059	7.228	-0.067	-0.067	0.000	0.000	0.000	0.000
8	A	-9	SER	0	0.027	0.005	10.431	-0.073	-0.073	0.000	0.000	0.000	0.000
9	A	-8	SER	0	-0.047	-0.048	12.660	-0.028	-0.028	0.000	0.000	0.000	0.000
10	A	-7	GLY	0	-0.015	0.004	10.274	-0.015	-0.015	0.000	0.000	0.000	0.000
11	A	-6	LEU	0	-0.039	-0.016	10.951	0.016	0.016	0.000	0.000	0.000	0.000
12	A	-5	VAL	0	0.021	0.005	9.276	-0.001	-0.001	0.000	0.000	0.000	0.000
13	A	-4	PRO	0	-0.036	-0.012	11.958	0.011	0.011	0.000	0.000	0.000	0.000
14	A	-3	ARG	1	0.814	0.875	14.976	-0.033	-0.033	0.000	0.000	0.000	0.000
15	A	-2	GLY	0	0.044	0.025	17.373	-0.016	-0.016	0.000	0.000	0.000	0.000
16	A	-1	SER	0	-0.064	-0.035	13.367	0.014	0.014	0.000	0.000	0.000	0.000
17	A	0	HIS	0	0.032	-0.017	12.574	0.019	0.019	0.000	0.000	0.000	0.000
18	A	1	MET	0	-0.046	-0.019	8.739	0.054	0.054	0.000	0.000	0.000	0.000
19	A	2	ALA	0	-0.001	0.003	9.929	0.053	0.053	0.000	0.000	0.000	0.000
20	A	3	ASN	0	0.029	0.013	12.605	0.062	0.062	0.000	0.000	0.000	0.000
21	A	4	LYS	1	0.855	0.912	3.915	-2.348	-2.264	-0.001	-0.014	-0.070	0.000
22	A	5	ALA	0	-0.005	-0.002	9.069	0.093	0.093	0.000	0.000	0.000	0.000
23	A	6	VAL	0	0.009	-0.005	9.996	-0.018	-0.018	0.000	0.000	0.000	0.000
24	A	7	ASN	0	0.040	0.020	10.820	-0.111	-0.111	0.000	0.000	0.000	0.000
25	A	8	ASP	-1	-0.837	-0.905	6.491	1.577	1.577	0.000	0.000	0.000	0.000
26	A	9	PHE	0	-0.068	-0.036	10.060	-0.084	-0.084	0.000	0.000	0.000	0.000
27	A	10	ILE	0	0.016	-0.002	12.855	-0.048	-0.048	0.000	0.000	0.000	0.000
28	A	11	LEU	0	0.004	-0.004	11.584	-0.038	-0.038	0.000	0.000	0.000	0.000
29	A	12	ALA	0	-0.050	-0.004	11.704	-0.012	-0.012	0.000	0.000	0.000	0.000
30	A	13	MET	0	-0.068	0.000	13.746	-0.076	-0.076	0.000	0.000	0.000	0.000
31	A	14	ASN	0	-0.017	-0.020	17.421	0.018	0.018	0.000	0.000	0.000	0.000
32	A	15	TYR	0	0.013	0.016	20.056	-0.015	-0.015	0.000	0.000	0.000	0.000
33	A	16	ASP	-1	-0.852	-0.921	23.716	0.111	0.111	0.000	0.000	0.000	0.000
34	A	17	LYS	1	0.876	0.926	23.509	-0.217	-0.217	0.000	0.000	0.000	0.000
35	A	18	LYS	1	1.004	1.001	28.129	-0.115	-0.115	0.000	0.000	0.000	0.000
36	A	19	LYS	1	0.857	0.937	30.565	-0.083	-0.083	0.000	0.000	0.000	0.000
37	A	20	LEU	0	0.005	0.014	26.120	-0.005	-0.005	0.000	0.000	0.000	0.000
38	A	21	LEU	0	-0.035	-0.001	30.348	-0.002	-0.002	0.000	0.000	0.000	0.000
39	A	22	THR	0	-0.033	-0.031	33.282	-0.002	-0.002	0.000	0.000	0.000	0.000
40	A	23	HIS	0	0.012	0.006	36.295	-0.001	-0.001	0.000	0.000	0.000	0.000
41	A	24	GLN	0	-0.049	-0.032	39.352	0.000	0.000	0.000	0.000	0.000	0.000
42	A	25	GLY	0	0.034	0.021	42.880	-0.001	-0.001	0.000	0.000	0.000	0.000
43	A	26	GLU	-1	-0.940	-0.966	46.061	0.030	0.030	0.000	0.000	0.000	0.000
44	A	27	SER	0	-0.047	-0.028	48.411	0.001	0.001	0.000	0.000	0.000	0.000
45	A	28	ILE	0	-0.006	-0.002	50.405	-0.002	-0.002	0.000	0.000	0.000	0.000
46	A	29	GLU	-1	-0.808	-0.907	54.153	0.021	0.021	0.000	0.000	0.000	0.000
47	A	30	ASN	0	-0.008	-0.025	56.796	0.001	0.001	0.000	0.000	0.000	0.000
48	A	31	ARG	1	0.829	0.915	58.721	-0.019	-0.019	0.000	0.000	0.000	0.000
49	A	32	PHE	0	0.004	0.010	58.569	0.000	0.000	0.000	0.000	0.000	0.000
50	A	33	ILE	0	-0.026	-0.006	64.550	0.000	0.000	0.000	0.000	0.000	0.000
51	A	34	LYS	1	0.839	0.933	68.063	-0.019	-0.019	0.000	0.000	0.000	0.000
52	A	35	GLU	-1	-0.830	-0.907	69.510	0.018	0.018	0.000	0.000	0.000	0.000
53	A	36	GLY	0	0.011	0.007	72.265	0.001	0.001	0.000	0.000	0.000	0.000
54	A	37	ASN	0	-0.017	-0.008	72.582	-0.001	-0.001	0.000	0.000	0.000	0.000
55	A	38	GLN	0	0.008	0.002	75.516	0.001	0.001	0.000	0.000	0.000	0.000
56	A	39	LEU	0	0.062	0.036	73.672	0.000	0.000	0.000	0.000	0.000	0.000
57	A	40	PRO	0	-0.006	-0.017	77.816	0.000	0.000	0.000	0.000	0.000	0.000
58	A	41	ASP	-1	-0.898	-0.965	79.949	0.016	0.016	0.000	0.000	0.000	0.000
59	A	42	GLU	-1	-0.848	-0.926	75.993	0.020	0.020	0.000	0.000	0.000	0.000
60	A	43	PHE	0	-0.001	0.013	78.182	0.000	0.000	0.000	0.000	0.000	0.000
61	A	44	VAL	0	0.029	0.013	72.707	0.000	0.000	0.000	0.000	0.000	0.000
62	A	45	VAL	0	-0.014	-0.020	72.624	-0.001	-0.001	0.000	0.000	0.000	0.000
63	A	46	ILE	0	-0.004	-0.002	67.352	0.001	0.001	0.000	0.000	0.000	0.000
64	A	47	GLU	-1	-0.894	-0.944	67.009	0.022	0.022	0.000	0.000	0.000	0.000
65	A	48	ARG	1	0.826	0.885	63.117	-0.020	-0.020	0.000	0.000	0.000	0.000
66	A	49	LYS	1	0.928	0.965	59.838	-0.028	-0.028	0.000	0.000	0.000	0.000
67	A	50	LYS	1	0.843	0.927	52.033	-0.030	-0.030	0.000	0.000	0.000	0.000
68	A	51	ARG	1	0.766	0.869	54.943	-0.034	-0.034	0.000	0.000	0.000	0.000
69	A	52	SER	0	0.031	0.022	49.671	-0.001	-0.001	0.000	0.000	0.000	0.000
70	A	53	LEU	0	-0.041	-0.014	48.131	0.000	0.000	0.000	0.000	0.000	0.000
71	A	54	SER	0	-0.020	-0.017	43.854	0.001	0.001	0.000	0.000	0.000	0.000
72	A	55	THR	0	-0.004	0.001	43.627	0.000	0.000	0.000	0.000	0.000	0.000
73	A	56	ASN	0	-0.017	-0.013	36.976	0.001	0.001	0.000	0.000	0.000	0.000
74	A	57	THR	0	0.021	0.013	39.255	0.003	0.003	0.000	0.000	0.000	0.000
75	A	58	SER	0	0.040	0.010	35.001	0.001	0.001	0.000	0.000	0.000	0.000
76	A	59	ASP	-1	-0.933	-0.934	36.118	0.102	0.102	0.000	0.000	0.000	0.000
77	A	60	ILE	0	-0.007	0.001	35.058	-0.005	-0.005	0.000	0.000	0.000	0.000
78	A	61	SER	0	0.019	0.011	39.514	0.001	0.001	0.000	0.000	0.000	0.000
79	A	62	VAL	0	-0.014	-0.002	40.642	-0.001	-0.001	0.000	0.000	0.000	0.000
80	A	63	THR	0	-0.002	-0.028	43.233	-0.002	-0.002	0.000	0.000	0.000	0.000
81	A	64	ALA	0	-0.025	-0.016	43.386	-0.004	-0.004	0.000	0.000	0.000	0.000
82	A	65	THR	0	0.059	0.031	44.935	0.001	0.001	0.000	0.000	0.000	0.000
83	A	66	ASN	0	-0.059	-0.027	44.079	0.001	0.001	0.000	0.000	0.000	0.000
84	A	67	ASP	-1	-0.790	-0.879	38.954	0.069	0.069	0.000	0.000	0.000	0.000
85	A	68	SER	0	-0.013	-0.012	37.934	0.003	0.003	0.000	0.000	0.000	0.000
86	A	69	ARG	1	0.805	0.859	34.874	-0.063	-0.063	0.000	0.000	0.000	0.000
87	A	70	LEU	0	-0.035	-0.006	34.372	0.007	0.007	0.000	0.000	0.000	0.000
88	A	71	TYR	0	-0.042	-0.007	30.312	-0.005	-0.005	0.000	0.000	0.000	0.000
89	A	72	PRO	0	0.065	0.021	33.266	0.006	0.006	0.000	0.000	0.000	0.000
90	A	73	GLY	0	0.076	0.041	28.969	0.001	0.001	0.000	0.000	0.000	0.000
91	A	74	ALA	0	-0.063	0.003	28.092	0.010	0.010	0.000	0.000	0.000	0.000
92	A	75	LEU	0	0.016	0.002	23.480	0.005	0.005	0.000	0.000	0.000	0.000
93	A	76	LEU	0	-0.017	-0.024	27.361	-0.012	-0.012	0.000	0.000	0.000	0.000
94	A	77	VAL	0	-0.006	-0.012	26.599	0.012	0.012	0.000	0.000	0.000	0.000
95	A	78	VAL	0	-0.034	-0.015	26.962	-0.006	-0.006	0.000	0.000	0.000	0.000
96	A	79	ASP	-1	-0.749	-0.844	28.650	0.078	0.078	0.000	0.000	0.000	0.000
97	A	80	GLU	-1	-0.837	-0.938	31.378	0.061	0.061	0.000	0.000	0.000	0.000
98	A	81	THR	0	-0.008	-0.012	33.282	0.000	0.000	0.000	0.000	0.000	0.000
99	A	82	LEU	0	-0.045	-0.024	30.677	0.001	0.001	0.000	0.000	0.000	0.000
100	A	83	LEU	0	-0.010	-0.002	33.640	0.000	0.000	0.000	0.000	0.000	0.000
101	A	84	GLU	-1	-0.956	-0.979	36.824	0.047	0.047	0.000	0.000	0.000	0.000
102	A	85	ASN	0	-0.128	-0.058	38.120	-0.002	-0.002	0.000	0.000	0.000	0.000
103	A	86	ASN	0	0.008	0.010	38.188	-0.001	-0.001	0.000	0.000	0.000	0.000
104	A	87	PRO	0	0.051	0.033	33.703	-0.001	-0.001	0.000	0.000	0.000	0.000
105	A	88	THR	0	0.023	0.016	30.294	-0.006	-0.006	0.000	0.000	0.000	0.000
106	A	89	LEU	0	-0.029	-0.017	30.612	0.007	0.007	0.000	0.000	0.000	0.000
107	A	90	LEU	0	-0.016	-0.012	22.989	-0.007	-0.007	0.000	0.000	0.000	0.000
108	A	91	ALA	0	-0.037	-0.017	27.239	0.009	0.009	0.000	0.000	0.000	0.000
109	A	92	VAL	0	-0.047	-0.032	22.903	-0.007	-0.007	0.000	0.000	0.000	0.000
110	A	93	ASP	-1	-0.797	-0.866	23.356	0.117	0.117	0.000	0.000	0.000	0.000
111	A	94	ARG	1	0.830	0.888	23.341	-0.157	-0.157	0.000	0.000	0.000	0.000
112	A	95	ALA	0	-0.008	0.012	21.743	-0.010	-0.010	0.000	0.000	0.000	0.000
113	A	96	PRO	0	0.003	-0.010	23.891	-0.006	-0.006	0.000	0.000	0.000	0.000
114	A	97	MET	0	-0.015	0.044	25.043	0.013	0.013	0.000	0.000	0.000	0.000
115	A	98	THR	0	-0.011	-0.025	27.527	-0.014	-0.014	0.000	0.000	0.000	0.000
116	A	99	TYR	0	-0.068	-0.065	29.804	0.007	0.007	0.000	0.000	0.000	0.000
117	A	100	SER	0	0.048	0.027	32.826	-0.001	-0.001	0.000	0.000	0.000	0.000
118	A	101	ILE	0	-0.025	-0.008	35.301	-0.001	-0.001	0.000	0.000	0.000	0.000
119	A	102	ASP	-1	-0.880	-0.908	38.836	0.092	0.092	0.000	0.000	0.000	0.000
120	A	103	LEU	0	0.040	-0.001	41.403	-0.004	-0.004	0.000	0.000	0.000	0.000
121	A	104	PRO	0	-0.028	-0.011	44.876	0.001	0.001	0.000	0.000	0.000	0.000
122	A	105	GLY	0	-0.020	-0.019	47.749	0.000	0.000	0.000	0.000	0.000	0.000
123	A	106	LEU	0	-0.026	-0.002	42.196	-0.001	-0.001	0.000	0.000	0.000	0.000
124	A	107	ALA	0	0.017	0.020	44.016	0.002	0.002	0.000	0.000	0.000	0.000
125	A	108	SER	0	-0.018	-0.022	38.980	0.004	0.004	0.000	0.000	0.000	0.000
126	A	109	SER	0	0.001	-0.013	38.438	0.006	0.006	0.000	0.000	0.000	0.000
127	A	110	ASP	-1	-0.908	-0.958	38.451	0.094	0.094	0.000	0.000	0.000	0.000
128	A	111	SER	0	-0.068	-0.014	38.322	0.001	0.001	0.000	0.000	0.000	0.000
129	A	112	PHE	0	-0.037	-0.019	33.592	0.004	0.004	0.000	0.000	0.000	0.000
130	A	113	LEU	0	0.037	0.023	34.326	-0.005	-0.005	0.000	0.000	0.000	0.000
131	A	114	GLN	0	-0.025	-0.002	29.070	0.005	0.005	0.000	0.000	0.000	0.000
132	A	115	VAL	0	-0.026	-0.013	31.123	-0.010	-0.010	0.000	0.000	0.000	0.000
133	A	116	GLU	-1	-0.929	-0.971	29.214	0.130	0.130	0.000	0.000	0.000	0.000
134	A	117	ASP	-1	-0.859	-0.932	28.374	0.126	0.126	0.000	0.000	0.000	0.000
135	A	118	PRO	0	-0.025	0.010	28.040	-0.012	-0.012	0.000	0.000	0.000	0.000
136	A	119	SER	0	0.069	0.016	30.395	-0.002	-0.002	0.000	0.000	0.000	0.000
137	A	120	ASN	0	0.024	-0.003	33.157	0.001	0.001	0.000	0.000	0.000	0.000
138	A	121	SER	0	-0.022	-0.015	36.494	-0.002	-0.002	0.000	0.000	0.000	0.000
139	A	122	SER	0	-0.048	-0.026	33.537	-0.005	-0.005	0.000	0.000	0.000	0.000
140	A	123	VAL	0	0.029	0.019	33.238	-0.001	-0.001	0.000	0.000	0.000	0.000
141	A	124	ARG	1	0.953	0.986	36.119	-0.071	-0.071	0.000	0.000	0.000	0.000
142	A	125	GLY	0	0.009	0.012	39.395	-0.003	-0.003	0.000	0.000	0.000	0.000
143	A	126	ALA	0	0.033	0.015	37.203	-0.002	-0.002	0.000	0.000	0.000	0.000
144	A	127	VAL	0	0.030	0.016	38.259	0.000	0.000	0.000	0.000	0.000	0.000
145	A	128	ASN	0	-0.018	-0.027	40.734	-0.001	-0.001	0.000	0.000	0.000	0.000
146	A	129	ASP	-1	-0.873	-0.918	42.040	0.073	0.073	0.000	0.000	0.000	0.000
147	A	130	LEU	0	0.009	0.002	39.972	-0.003	-0.003	0.000	0.000	0.000	0.000
148	A	131	LEU	0	0.018	0.002	43.435	-0.002	-0.002	0.000	0.000	0.000	0.000
149	A	132	ALA	0	-0.004	0.007	46.204	-0.003	-0.003	0.000	0.000	0.000	0.000
150	A	133	LYS	1	0.815	0.889	43.973	-0.076	-0.076	0.000	0.000	0.000	0.000
151	A	134	TRP	0	0.072	0.047	46.389	-0.002	-0.002	0.000	0.000	0.000	0.000
152	A	135	HIS	0	-0.006	0.012	48.314	-0.001	-0.001	0.000	0.000	0.000	0.000
153	A	136	GLN	0	-0.083	-0.051	51.375	-0.004	-0.004	0.000	0.000	0.000	0.000
154	A	137	ASP	-1	-0.984	-0.966	50.194	0.063	0.063	0.000	0.000	0.000	0.000
155	A	138	TYR	0	0.077	0.033	50.457	-0.001	-0.001	0.000	0.000	0.000	0.000
156	A	139	GLY	0	-0.066	-0.044	51.837	-0.001	-0.001	0.000	0.000	0.000	0.000
157	A	140	GLN	0	0.025	0.006	52.830	-0.001	-0.001	0.000	0.000	0.000	0.000
158	A	141	VAL	0	-0.082	-0.027	54.496	-0.003	-0.003	0.000	0.000	0.000	0.000
159	A	142	ASN	0	0.033	0.012	55.867	0.001	0.001	0.000	0.000	0.000	0.000
160	A	143	ASN	0	-0.043	-0.017	56.752	0.000	0.000	0.000	0.000	0.000	0.000
161	A	144	VAL	0	0.002	0.001	50.841	0.002	0.002	0.000	0.000	0.000	0.000
162	A	145	PRO	0	-0.028	-0.008	53.225	0.000	0.000	0.000	0.000	0.000	0.000
163	A	146	ALA	0	0.024	0.017	50.948	0.003	0.003	0.000	0.000	0.000	0.000
164	A	147	ARG	1	0.930	0.964	43.324	-0.081	-0.081	0.000	0.000	0.000	0.000
165	A	148	MET	0	0.030	0.033	49.978	0.000	0.000	0.000	0.000	0.000	0.000
166	A	149	GLN	0	-0.052	-0.025	45.739	0.003	0.003	0.000	0.000	0.000	0.000
167	A	150	TYR	0	-0.015	-0.039	51.164	-0.001	-0.001	0.000	0.000	0.000	0.000
168	A	151	GLU	-1	-0.799	-0.887	48.772	0.058	0.058	0.000	0.000	0.000	0.000
169	A	152	LYS	1	0.877	0.947	52.464	-0.039	-0.039	0.000	0.000	0.000	0.000
170	A	153	ILE	0	-0.025	-0.015	52.259	0.001	0.001	0.000	0.000	0.000	0.000
171	A	154	THR	0	0.033	0.019	55.802	-0.001	-0.001	0.000	0.000	0.000	0.000
172	A	155	ALA	0	-0.008	0.005	56.675	0.001	0.001	0.000	0.000	0.000	0.000
173	A	156	HIS	0	0.037	0.015	56.471	-0.002	-0.002	0.000	0.000	0.000	0.000
174	A	157	SER	0	0.018	0.001	53.474	-0.001	-0.001	0.000	0.000	0.000	0.000
175	A	158	MET	0	0.061	0.030	51.867	0.002	0.002	0.000	0.000	0.000	0.000
176	A	159	GLU	-1	-0.811	-0.902	47.270	0.044	0.044	0.000	0.000	0.000	0.000
177	A	160	GLN	0	-0.022	-0.021	48.888	0.002	0.002	0.000	0.000	0.000	0.000
178	A	161	LEU	0	-0.009	-0.011	50.147	0.002	0.002	0.000	0.000	0.000	0.000
179	A	162	LYS	1	0.814	0.914	46.018	-0.039	-0.039	0.000	0.000	0.000	0.000
180	A	163	VAL	0	-0.025	0.004	45.131	0.003	0.003	0.000	0.000	0.000	0.000
181	A	164	LYS	1	0.785	0.888	45.541	-0.051	-0.051	0.000	0.000	0.000	0.000
182	A	165	PHE	0	-0.034	-0.033	47.097	0.002	0.002	0.000	0.000	0.000	0.000
183	A	166	GLY	0	0.043	0.037	43.420	0.003	0.003	0.000	0.000	0.000	0.000
184	A	167	SER	0	0.043	-0.006	41.163	-0.004	-0.004	0.000	0.000	0.000	0.000
185	A	168	ALA	0	0.013	0.021	42.720	-0.003	-0.003	0.000	0.000	0.000	0.000
186	A	169	PHE	0	0.002	0.021	44.563	-0.002	-0.002	0.000	0.000	0.000	0.000
187	A	170	GLU	-1	-0.789	-0.896	47.499	0.038	0.038	0.000	0.000	0.000	0.000
188	A	171	LYS	1	0.864	0.940	46.987	-0.051	-0.051	0.000	0.000	0.000	0.000
189	A	172	THR	0	0.021	-0.002	49.658	-0.002	-0.002	0.000	0.000	0.000	0.000
190	A	173	GLY	0	0.002	-0.006	51.534	-0.002	-0.002	0.000	0.000	0.000	0.000
191	A	174	ASN	0	-0.040	-0.035	51.729	-0.003	-0.003	0.000	0.000	0.000	0.000
192	A	175	SER	0	-0.016	0.005	54.509	-0.001	-0.001	0.000	0.000	0.000	0.000
193	A	176	LEU	0	-0.036	-0.019	54.791	-0.001	-0.001	0.000	0.000	0.000	0.000
194	A	177	ASP	-1	-0.960	-0.978	57.752	0.027	0.027	0.000	0.000	0.000	0.000
195	A	178	ILE	0	0.007	0.009	56.210	0.000	0.000	0.000	0.000	0.000	0.000
196	A	179	ASP	-1	-0.745	-0.830	59.421	0.024	0.024	0.000	0.000	0.000	0.000
197	A	180	PHE	0	0.033	-0.003	55.444	0.000	0.000	0.000	0.000	0.000	0.000
198	A	181	ASN	0	0.025	0.010	61.032	0.000	0.000	0.000	0.000	0.000	0.000
199	A	182	SER	0	0.033	-0.006	63.854	-0.001	-0.001	0.000	0.000	0.000	0.000
200	A	183	VAL	0	-0.036	0.003	61.540	0.000	0.000	0.000	0.000	0.000	0.000
201	A	184	HIS	0	-0.064	-0.037	59.113	-0.001	-0.001	0.000	0.000	0.000	0.000
202	A	185	SER	0	-0.061	-0.047	64.216	0.000	0.000	0.000	0.000	0.000	0.000
203	A	186	GLY	0	0.015	0.002	67.129	-0.001	-0.001	0.000	0.000	0.000	0.000
204	A	187	GLU	-1	-0.917	-0.937	68.625	0.020	0.020	0.000	0.000	0.000	0.000
205	A	188	LYS	1	0.815	0.885	65.930	-0.024	-0.024	0.000	0.000	0.000	0.000
206	A	189	GLN	0	-0.041	-0.007	64.779	0.001	0.001	0.000	0.000	0.000	0.000
207	A	190	ILE	0	0.025	0.005	60.089	0.000	0.000	0.000	0.000	0.000	0.000
208	A	191	GLN	0	-0.061	-0.018	59.164	0.001	0.001	0.000	0.000	0.000	0.000
209	A	192	ILE	0	-0.013	-0.012	54.514	0.000	0.000	0.000	0.000	0.000	0.000
210	A	193	VAL	0	-0.011	-0.015	55.659	0.001	0.001	0.000	0.000	0.000	0.000
211	A	194	ASN	0	-0.049	-0.025	49.530	0.002	0.002	0.000	0.000	0.000	0.000
212	A	195	PHE	0	0.049	0.024	52.553	-0.001	-0.001	0.000	0.000	0.000	0.000
213	A	196	LYS	1	0.858	0.944	45.190	-0.063	-0.063	0.000	0.000	0.000	0.000
214	A	197	GLN	0	0.023	-0.002	50.159	-0.001	-0.001	0.000	0.000	0.000	0.000
215	A	198	ILE	0	-0.025	-0.011	44.193	0.000	0.000	0.000	0.000	0.000	0.000
216	A	199	TYR	0	-0.009	-0.003	47.273	0.000	0.000	0.000	0.000	0.000	0.000
217	A	200	TYR	0	0.016	0.012	42.110	0.002	0.002	0.000	0.000	0.000	0.000
218	A	201	THR	0	-0.080	-0.061	39.638	0.000	0.000	0.000	0.000	0.000	0.000
219	A	202	VAL	0	-0.006	0.008	35.382	0.002	0.002	0.000	0.000	0.000	0.000
220	A	203	SER	0	-0.006	-0.024	33.619	0.001	0.001	0.000	0.000	0.000	0.000
221	A	204	VAL	0	-0.033	-0.024	27.826	-0.001	-0.001	0.000	0.000	0.000	0.000
222	A	205	ASP	-1	-0.880	-0.925	27.597	0.209	0.209	0.000	0.000	0.000	0.000
223	A	206	ALA	0	-0.051	-0.030	24.663	0.005	0.005	0.000	0.000	0.000	0.000
224	A	207	VAL	0	0.004	0.000	20.119	0.009	0.009	0.000	0.000	0.000	0.000
225	A	208	LYS	1	0.931	0.979	18.533	-0.380	-0.380	0.000	0.000	0.000	0.000
226	A	209	ASN	0	-0.080	-0.063	14.751	0.098	0.098	0.000	0.000	0.000	0.000
227	A	210	PRO	0	0.011	0.009	15.257	-0.034	-0.034	0.000	0.000	0.000	0.000
228	A	211	GLY	0	0.010	-0.011	15.192	-0.045	-0.045	0.000	0.000	0.000	0.000
229	A	212	ASP	-1	-0.810	-0.891	16.203	0.422	0.422	0.000	0.000	0.000	0.000
230	A	213	VAL	0	-0.013	0.000	18.646	-0.034	-0.034	0.000	0.000	0.000	0.000
231	A	214	PHE	0	-0.031	-0.018	17.898	-0.038	-0.038	0.000	0.000	0.000	0.000
232	A	215	GLN	0	0.045	0.021	19.750	0.017	0.017	0.000	0.000	0.000	0.000
233	A	216	ASP	-1	-0.800	-0.902	16.610	0.311	0.311	0.000	0.000	0.000	0.000
234	A	217	THR	0	-0.080	-0.079	17.420	-0.004	-0.004	0.000	0.000	0.000	0.000
235	A	218	VAL	0	-0.042	0.000	19.167	-0.023	-0.023	0.000	0.000	0.000	0.000
236	A	219	THR	0	0.016	0.004	15.663	0.041	0.041	0.000	0.000	0.000	0.000
237	A	220	VAL	0	0.021	0.000	12.734	-0.011	-0.011	0.000	0.000	0.000	0.000
238	A	221	GLU	-1	-0.910	-0.961	16.065	0.013	0.013	0.000	0.000	0.000	0.000
239	A	222	ASP	-1	-0.729	-0.827	18.486	0.081	0.081	0.000	0.000	0.000	0.000
240	A	223	LEU	0	-0.027	-0.011	17.399	-0.008	-0.008	0.000	0.000	0.000	0.000
241	A	224	LYS	1	0.956	0.984	14.765	-0.080	-0.080	0.000	0.000	0.000	0.000
242	A	225	GLN	0	-0.010	0.019	21.000	-0.002	-0.002	0.000	0.000	0.000	0.000
243	A	226	ARG	1	0.895	0.947	23.733	-0.088	-0.088	0.000	0.000	0.000	0.000
244	A	227	GLY	0	0.007	0.002	24.360	0.003	0.003	0.000	0.000	0.000	0.000
245	A	228	ILE	0	-0.034	-0.013	20.782	0.003	0.003	0.000	0.000	0.000	0.000
246	A	229	SER	0	-0.049	-0.068	19.928	0.001	0.001	0.000	0.000	0.000	0.000
247	A	230	ALA	0	-0.007	-0.007	19.280	0.013	0.013	0.000	0.000	0.000	0.000
248	A	231	GLU	-1	-0.870	-0.919	21.137	0.074	0.074	0.000	0.000	0.000	0.000
249	A	232	ARG	1	0.803	0.909	23.914	-0.085	-0.085	0.000	0.000	0.000	0.000
250	A	233	PRO	0	0.035	0.028	22.313	0.007	0.007	0.000	0.000	0.000	0.000
251	A	234	LEU	0	-0.005	-0.008	20.829	-0.011	-0.011	0.000	0.000	0.000	0.000
252	A	235	VAL	0	-0.025	-0.015	23.988	0.015	0.015	0.000	0.000	0.000	0.000
253	A	236	TYR	0	-0.021	-0.017	24.612	-0.012	-0.012	0.000	0.000	0.000	0.000
254	A	237	ILE	0	-0.019	0.001	27.584	-0.001	-0.001	0.000	0.000	0.000	0.000
255	A	238	SER	0	0.043	0.019	29.394	0.003	0.003	0.000	0.000	0.000	0.000
256	A	239	SER	0	-0.008	-0.010	31.053	-0.002	-0.002	0.000	0.000	0.000	0.000
257	A	240	VAL	0	-0.004	0.004	34.809	-0.003	-0.003	0.000	0.000	0.000	0.000
258	A	241	ALA	0	0.006	-0.010	37.872	0.000	0.000	0.000	0.000	0.000	0.000
259	A	242	TYR	0	0.017	-0.004	38.858	-0.001	-0.001	0.000	0.000	0.000	0.000
260	A	243	GLY	0	0.009	-0.009	43.983	0.000	0.000	0.000	0.000	0.000	0.000
261	A	244	ARG	1	0.785	0.876	47.714	-0.047	-0.047	0.000	0.000	0.000	0.000
262	A	245	GLN	0	0.028	0.004	46.627	0.002	0.002	0.000	0.000	0.000	0.000
263	A	246	VAL	0	-0.021	0.000	50.873	-0.002	-0.002	0.000	0.000	0.000	0.000
264	A	247	TYR	0	-0.047	-0.029	47.810	0.001	0.001	0.000	0.000	0.000	0.000
265	A	248	LEU	0	0.013	0.003	54.464	-0.002	-0.002	0.000	0.000	0.000	0.000
266	A	249	LYS	1	0.817	0.897	57.851	-0.030	-0.030	0.000	0.000	0.000	0.000
267	A	250	LEU	0	0.017	0.003	59.892	-0.001	-0.001	0.000	0.000	0.000	0.000
268	A	251	GLU	-1	-0.803	-0.894	63.180	0.028	0.028	0.000	0.000	0.000	0.000
269	A	252	THR	0	0.012	0.007	65.155	-0.001	-0.001	0.000	0.000	0.000	0.000
270	A	253	THR	0	0.033	0.017	68.691	0.000	0.000	0.000	0.000	0.000	0.000
271	A	254	SER	0	0.002	0.008	71.057	-0.001	-0.001	0.000	0.000	0.000	0.000
272	A	255	LYS	1	0.849	0.913	70.349	-0.021	-0.021	0.000	0.000	0.000	0.000
273	A	256	SER	0	-0.028	-0.004	71.645	0.000	0.000	0.000	0.000	0.000	0.000
274	A	257	ASP	-1	-0.757	-0.873	69.083	0.027	0.027	0.000	0.000	0.000	0.000
275	A	258	GLU	-1	-0.926	-0.956	68.863	0.028	0.028	0.000	0.000	0.000	0.000
276	A	259	VAL	0	-0.030	-0.026	65.868	0.000	0.000	0.000	0.000	0.000	0.000
277	A	260	GLU	-1	-0.815	-0.906	61.393	0.037	0.037	0.000	0.000	0.000	0.000
278	A	261	ALA	0	0.036	0.023	64.805	0.001	0.001	0.000	0.000	0.000	0.000
279	A	262	ALA	0	-0.008	0.004	67.296	0.000	0.000	0.000	0.000	0.000	0.000
280	A	263	PHE	0	-0.004	-0.028	63.377	0.000	0.000	0.000	0.000	0.000	0.000
281	A	264	GLU	-1	-0.981	-0.987	62.681	0.036	0.036	0.000	0.000	0.000	0.000
282	A	265	ALA	0	0.050	0.029	63.762	0.001	0.001	0.000	0.000	0.000	0.000
283	A	266	LEU	0	-0.065	-0.028	65.483	0.000	0.000	0.000	0.000	0.000	0.000
284	A	267	ILE	0	-0.016	0.004	59.677	0.000	0.000	0.000	0.000	0.000	0.000
285	A	268	LYN	0	0.009	0.029	60.903	0.002	0.002	0.000	0.000	0.000	0.000
286	A	269	GLY	0	0.066	0.033	64.085	0.000	0.000	0.000	0.000	0.000	0.000
287	A	270	VAL	0	-0.069	-0.025	66.981	-0.001	-0.001	0.000	0.000	0.000	0.000
288	A	271	LYS	1	0.907	0.950	69.393	-0.031	-0.031	0.000	0.000	0.000	0.000
289	A	272	VAL	0	0.027	0.011	72.078	-0.001	-0.001	0.000	0.000	0.000	0.000
290	A	273	ALA	0	0.019	-0.012	74.736	0.000	0.000	0.000	0.000	0.000	0.000
291	A	274	PRO	0	0.011	0.018	76.902	-0.001	-0.001	0.000	0.000	0.000	0.000
292	A	275	GLN	0	0.028	0.003	78.728	0.001	0.001	0.000	0.000	0.000	0.000
293	A	276	THR	0	-0.008	-0.011	80.336	0.000	0.000	0.000	0.000	0.000	0.000
294	A	277	GLU	-1	-0.952	-0.973	75.504	0.025	0.025	0.000	0.000	0.000	0.000
295	A	278	TRP	0	0.098	0.042	70.378	0.001	0.001	0.000	0.000	0.000	0.000
296	A	279	LYS	1	0.889	0.932	73.987	-0.025	-0.025	0.000	0.000	0.000	0.000
297	A	280	GLN	0	-0.004	0.023	75.987	0.000	0.000	0.000	0.000	0.000	0.000
298	A	281	ILE	0	0.008	0.011	69.474	0.000	0.000	0.000	0.000	0.000	0.000
299	A	282	LEU	0	0.000	0.014	69.663	0.000	0.000	0.000	0.000	0.000	0.000
300	A	283	ASP	-1	-0.929	-0.956	71.973	0.024	0.024	0.000	0.000	0.000	0.000
301	A	284	ASN	0	-0.082	-0.032	73.619	-0.001	-0.001	0.000	0.000	0.000	0.000
302	A	285	THR	0	-0.075	-0.066	67.407	0.000	0.000	0.000	0.000	0.000	0.000
303	A	286	GLU	-1	-0.927	-0.951	68.299	0.024	0.024	0.000	0.000	0.000	0.000
304	A	287	VAL	0	-0.014	0.002	62.953	0.001	0.001	0.000	0.000	0.000	0.000
305	A	288	LYS	1	0.846	0.935	60.068	-0.031	-0.031	0.000	0.000	0.000	0.000
306	A	289	ALA	0	0.025	0.009	58.606	0.001	0.001	0.000	0.000	0.000	0.000
307	A	290	VAL	0	-0.010	-0.014	53.475	-0.001	-0.001	0.000	0.000	0.000	0.000
308	A	291	ILE	0	-0.016	0.000	54.509	0.002	0.002	0.000	0.000	0.000	0.000
309	A	292	LEU	0	-0.022	-0.010	48.273	-0.001	-0.001	0.000	0.000	0.000	0.000
310	A	293	GLY	0	0.068	0.036	50.467	0.002	0.002	0.000	0.000	0.000	0.000
311	A	294	GLY	0	0.007	0.000	51.059	-0.002	-0.002	0.000	0.000	0.000	0.000
312	A	295	ASP	-1	-0.838	-0.931	53.159	0.046	0.046	0.000	0.000	0.000	0.000
313	A	296	PRO	0	-0.018	-0.024	54.231	0.000	0.000	0.000	0.000	0.000	0.000
314	A	297	SER	0	0.031	0.024	48.899	0.001	0.001	0.000	0.000	0.000	0.000
315	A	298	SER	0	-0.074	-0.024	50.250	0.001	0.001	0.000	0.000	0.000	0.000
316	A	299	GLY	0	0.001	-0.010	50.228	0.000	0.000	0.000	0.000	0.000	0.000
317	A	300	ALA	0	0.013	0.006	51.032	0.001	0.001	0.000	0.000	0.000	0.000
318	A	301	ARG	1	0.862	0.908	53.144	-0.042	-0.042	0.000	0.000	0.000	0.000
319	A	302	VAL	0	-0.001	0.010	56.785	0.001	0.001	0.000	0.000	0.000	0.000
320	A	303	VAL	0	0.004	0.011	58.872	-0.001	-0.001	0.000	0.000	0.000	0.000
321	A	304	THR	0	-0.032	-0.035	61.987	0.000	0.000	0.000	0.000	0.000	0.000
322	A	305	GLY	0	0.031	0.019	64.954	0.000	0.000	0.000	0.000	0.000	0.000
323	A	306	LYS	1	0.893	0.939	67.696	-0.025	-0.025	0.000	0.000	0.000	0.000
324	A	307	VAL	0	0.049	-0.005	67.780	0.001	0.001	0.000	0.000	0.000	0.000
325	A	308	ASP	-1	-0.955	-0.973	67.973	0.030	0.030	0.000	0.000	0.000	0.000
326	A	309	MET	0	0.051	0.040	65.156	0.000	0.000	0.000	0.000	0.000	0.000
327	A	310	VAL	0	-0.034	-0.017	62.338	0.001	0.001	0.000	0.000	0.000	0.000
328	A	311	GLU	-1	-0.947	-0.978	62.669	0.038	0.038	0.000	0.000	0.000	0.000
329	A	312	ASP	-1	-0.864	-0.936	63.437	0.036	0.036	0.000	0.000	0.000	0.000
330	A	313	LEU	0	0.010	0.002	59.496	0.002	0.002	0.000	0.000	0.000	0.000
331	A	314	ILE	0	0.001	0.005	57.937	0.002	0.002	0.000	0.000	0.000	0.000
332	A	315	GLN	0	0.041	0.017	58.312	0.003	0.003	0.000	0.000	0.000	0.000
333	A	316	GLU	-1	-0.821	-0.865	58.340	0.042	0.042	0.000	0.000	0.000	0.000
334	A	317	GLY	0	-0.040	-0.023	55.035	0.001	0.001	0.000	0.000	0.000	0.000
335	A	318	SER	0	-0.038	-0.022	54.592	0.002	0.002	0.000	0.000	0.000	0.000
336	A	319	ARG	1	0.875	0.957	55.758	-0.044	-0.044	0.000	0.000	0.000	0.000
337	A	320	PHE	0	0.013	0.000	48.100	0.000	0.000	0.000	0.000	0.000	0.000
338	A	321	THR	0	0.004	-0.009	53.366	-0.001	-0.001	0.000	0.000	0.000	0.000
339	A	322	ALA	0	0.038	0.016	51.300	0.002	0.002	0.000	0.000	0.000	0.000
340	A	323	ASP	-1	-0.922	-0.963	52.204	0.046	0.046	0.000	0.000	0.000	0.000
341	A	324	HIS	0	-0.100	-0.052	52.033	0.001	0.001	0.000	0.000	0.000	0.000
342	A	325	PRO	0	-0.021	0.015	48.325	0.002	0.002	0.000	0.000	0.000	0.000
343	A	326	GLY	0	0.034	0.008	47.430	0.003	0.003	0.000	0.000	0.000	0.000
344	A	327	LEU	0	-0.061	-0.026	44.959	0.001	0.001	0.000	0.000	0.000	0.000
345	A	328	PRO	0	0.018	-0.002	40.799	0.000	0.000	0.000	0.000	0.000	0.000
346	A	329	ILE	0	-0.016	-0.006	42.877	-0.003	-0.003	0.000	0.000	0.000	0.000
347	A	330	SER	0	0.003	-0.011	40.828	-0.003	-0.003	0.000	0.000	0.000	0.000
348	A	331	TYR	0	-0.001	0.020	34.625	0.003	0.003	0.000	0.000	0.000	0.000
349	A	332	THR	0	0.036	0.021	33.439	-0.003	-0.003	0.000	0.000	0.000	0.000
350	A	333	THR	0	0.017	0.009	30.343	0.003	0.003	0.000	0.000	0.000	0.000
351	A	334	SER	0	0.020	0.011	27.365	-0.004	-0.004	0.000	0.000	0.000	0.000
352	A	335	PHE	0	0.035	-0.002	23.662	0.003	0.003	0.000	0.000	0.000	0.000
353	A	336	LEU	0	0.013	0.004	20.045	0.012	0.012	0.000	0.000	0.000	0.000
354	A	337	ARG	1	0.818	0.901	17.539	-0.272	-0.272	0.000	0.000	0.000	0.000
355	A	338	ASP	-1	-0.789	-0.912	18.803	0.292	0.292	0.000	0.000	0.000	0.000
356	A	339	ASN	0	0.010	0.021	21.348	-0.028	-0.028	0.000	0.000	0.000	0.000
357	A	340	VAL	0	-0.035	0.002	24.572	-0.017	-0.017	0.000	0.000	0.000	0.000
358	A	341	VAL	0	0.035	0.016	26.762	-0.003	-0.003	0.000	0.000	0.000	0.000
359	A	342	ALA	0	-0.053	-0.030	29.548	-0.003	-0.003	0.000	0.000	0.000	0.000
360	A	343	THR	0	-0.056	-0.035	30.964	-0.006	-0.006	0.000	0.000	0.000	0.000
361	A	344	PHE	0	0.004	0.004	33.237	0.001	0.001	0.000	0.000	0.000	0.000
362	A	345	GLN	0	-0.044	-0.021	36.371	-0.005	-0.005	0.000	0.000	0.000	0.000
363	A	346	ASN	0	0.038	0.030	38.562	0.001	0.001	0.000	0.000	0.000	0.000
364	A	347	SER	0	-0.001	-0.015	41.706	-0.002	-0.002	0.000	0.000	0.000	0.000
365	A	348	THR	0	0.056	0.033	44.774	-0.001	-0.001	0.000	0.000	0.000	0.000
366	A	349	ASP	-1	-0.824	-0.900	47.920	0.035	0.035	0.000	0.000	0.000	0.000
367	A	350	TYR	0	-0.020	-0.027	51.355	0.000	0.000	0.000	0.000	0.000	0.000
368	A	351	VAL	0	0.023	0.004	54.351	0.000	0.000	0.000	0.000	0.000	0.000
369	A	352	GLU	-1	-0.828	-0.887	58.128	0.033	0.033	0.000	0.000	0.000	0.000
370	A	353	THR	0	-0.015	-0.019	59.775	-0.002	-0.002	0.000	0.000	0.000	0.000
371	A	354	LYS	1	0.794	0.893	63.312	-0.025	-0.025	0.000	0.000	0.000	0.000
372	A	355	VAL	0	0.032	0.013	66.122	-0.001	-0.001	0.000	0.000	0.000	0.000
373	A	356	THR	0	0.033	0.015	69.495	0.001	0.001	0.000	0.000	0.000	0.000
374	A	357	ALA	0	0.013	0.018	73.004	-0.001	-0.001	0.000	0.000	0.000	0.000
375	A	358	TYR	0	-0.020	-0.011	75.824	0.000	0.000	0.000	0.000	0.000	0.000
376	A	359	ARG	1	0.912	0.949	77.815	-0.020	-0.020	0.000	0.000	0.000	0.000
377	A	360	ASN	0	-0.001	0.013	81.767	0.000	0.000	0.000	0.000	0.000	0.000
378	A	361	GLY	0	0.025	0.003	84.739	0.000	0.000	0.000	0.000	0.000	0.000
379	A	362	ASP	-1	-0.886	-0.924	88.198	0.013	0.013	0.000	0.000	0.000	0.000
380	A	363	LEU	0	-0.028	-0.010	91.853	0.000	0.000	0.000	0.000	0.000	0.000
381	A	364	LEU	0	0.004	0.005	94.916	0.000	0.000	0.000	0.000	0.000	0.000
382	A	365	LEU	0	-0.056	-0.028	98.070	0.000	0.000	0.000	0.000	0.000	0.000
383	A	366	ASP	-1	-0.840	-0.918	101.549	0.011	0.011	0.000	0.000	0.000	0.000
384	A	367	HIS	0	-0.017	-0.001	104.767	0.000	0.000	0.000	0.000	0.000	0.000
385	A	368	SER	0	0.052	-0.001	108.189	0.000	0.000	0.000	0.000	0.000	0.000
386	A	369	GLY	0	-0.023	0.003	111.140	0.000	0.000	0.000	0.000	0.000	0.000
387	A	370	ALA	0	-0.060	-0.034	113.222	0.000	0.000	0.000	0.000	0.000	0.000
388	A	371	TYR	0	-0.027	-0.038	110.954	0.000	0.000	0.000	0.000	0.000	0.000
389	A	372	VAL	0	0.009	0.019	113.490	0.000	0.000	0.000	0.000	0.000	0.000
390	A	373	ALA	0	-0.001	-0.004	109.093	0.000	0.000	0.000	0.000	0.000	0.000
391	A	374	GLN	0	0.016	0.012	108.059	0.000	0.000	0.000	0.000	0.000	0.000
392	A	375	TYR	0	0.065	0.019	102.459	0.000	0.000	0.000	0.000	0.000	0.000
393	A	376	TYR	0	-0.058	-0.053	101.994	0.000	0.000	0.000	0.000	0.000	0.000
394	A	377	ILE	0	0.001	0.000	96.291	0.000	0.000	0.000	0.000	0.000	0.000
395	A	378	THR	0	0.010	0.007	95.261	0.000	0.000	0.000	0.000	0.000	0.000
396	A	379	TRP	0	-0.042	-0.018	89.310	0.000	0.000	0.000	0.000	0.000	0.000
397	A	380	ASP	-1	-0.793	-0.885	87.204	0.012	0.012	0.000	0.000	0.000	0.000
398	A	381	GLU	-1	-0.822	-0.902	85.434	0.013	0.013	0.000	0.000	0.000	0.000
399	A	382	LEU	0	-0.029	-0.022	79.351	0.000	0.000	0.000	0.000	0.000	0.000
400	A	383	SER	0	-0.023	-0.008	79.724	0.000	0.000	0.000	0.000	0.000	0.000
401	A	384	TYR	0	-0.038	-0.060	74.946	0.000	0.000	0.000	0.000	0.000	0.000
402	A	385	ASP	-1	-0.853	-0.916	75.823	0.013	0.013	0.000	0.000	0.000	0.000
403	A	386	HIS	0	0.025	0.005	73.227	0.001	0.001	0.000	0.000	0.000	0.000
404	A	387	GLN	0	-0.043	-0.022	71.319	0.001	0.001	0.000	0.000	0.000	0.000
405	A	388	GLY	0	0.013	0.003	71.748	0.001	0.001	0.000	0.000	0.000	0.000
406	A	389	LYS	1	0.837	0.915	73.021	-0.014	-0.014	0.000	0.000	0.000	0.000
407	A	390	GLU	-1	-0.838	-0.890	76.318	0.017	0.017	0.000	0.000	0.000	0.000
408	A	391	VAL	0	-0.034	-0.016	78.830	0.000	0.000	0.000	0.000	0.000	0.000
409	A	392	LEU	0	0.009	0.009	81.993	0.000	0.000	0.000	0.000	0.000	0.000
410	A	393	THR	0	-0.015	-0.002	85.202	-0.001	-0.001	0.000	0.000	0.000	0.000
411	A	394	PRO	0	0.039	0.017	87.744	0.000	0.000	0.000	0.000	0.000	0.000
412	A	395	LYS	1	0.762	0.881	88.432	-0.012	-0.012	0.000	0.000	0.000	0.000
413	A	396	ALA	0	0.006	-0.018	92.965	0.000	0.000	0.000	0.000	0.000	0.000
414	A	397	TRP	0	0.033	0.023	96.390	0.000	0.000	0.000	0.000	0.000	0.000
415	A	398	ASP	-1	-0.895	-0.952	98.363	0.010	0.010	0.000	0.000	0.000	0.000
416	A	399	ARG	1	0.889	0.926	100.462	-0.009	-0.009	0.000	0.000	0.000	0.000
417	A	400	ASN	0	-0.012	-0.002	99.252	0.000	0.000	0.000	0.000	0.000	0.000
418	A	401	GLY	0	-0.014	-0.002	103.446	0.000	0.000	0.000	0.000	0.000	0.000
419	A	402	GLN	0	-0.034	0.005	105.500	0.000	0.000	0.000	0.000	0.000	0.000
420	A	403	ASP	-1	-0.844	-0.915	108.814	0.008	0.008	0.000	0.000	0.000	0.000
421	A	404	LEU	0	-0.060	-0.021	105.914	0.000	0.000	0.000	0.000	0.000	0.000
422	A	405	THR	0	-0.006	-0.017	110.565	0.000	0.000	0.000	0.000	0.000	0.000
423	A	406	ALA	0	-0.032	0.039	111.643	0.000	0.000	0.000	0.000	0.000	0.000
424	A	407	HIS	0	-0.124	-0.082	107.571	0.000	0.000	0.000	0.000	0.000	0.000
425	A	408	PHE	0	0.039	-0.003	104.113	0.000	0.000	0.000	0.000	0.000	0.000
426	A	409	THR	0	-0.005	0.003	103.441	0.000	0.000	0.000	0.000	0.000	0.000
427	A	410	THR	0	-0.039	-0.024	99.840	0.000	0.000	0.000	0.000	0.000	0.000
428	A	411	SER	0	-0.009	-0.025	95.286	0.000	0.000	0.000	0.000	0.000	0.000
429	A	412	ILE	0	-0.041	-0.020	93.988	0.000	0.000	0.000	0.000	0.000	0.000
430	A	413	PRO	0	0.035	0.030	90.370	0.000	0.000	0.000	0.000	0.000	0.000
431	A	414	LEU	0	-0.019	-0.009	89.183	0.000	0.000	0.000	0.000	0.000	0.000
432	A	415	LYS	1	0.885	0.946	82.542	-0.015	-0.015	0.000	0.000	0.000	0.000
433	A	416	GLY	0	0.105	0.040	81.959	0.000	0.000	0.000	0.000	0.000	0.000
434	A	417	ASN	0	-0.084	-0.034	81.267	0.000	0.000	0.000	0.000	0.000	0.000
435	A	418	VAL	0	-0.002	0.018	82.722	0.000	0.000	0.000	0.000	0.000	0.000
436	A	419	ARG	1	0.831	0.902	80.086	-0.016	-0.016	0.000	0.000	0.000	0.000
437	A	420	ASN	0	0.016	-0.006	86.671	0.000	0.000	0.000	0.000	0.000	0.000
438	A	421	LEU	0	-0.007	0.013	89.668	0.000	0.000	0.000	0.000	0.000	0.000
439	A	422	SER	0	-0.018	0.002	91.992	0.000	0.000	0.000	0.000	0.000	0.000
440	A	423	VAL	0	-0.009	0.000	95.509	0.000	0.000	0.000	0.000	0.000	0.000
441	A	424	LYS	1	0.850	0.903	98.628	-0.010	-0.010	0.000	0.000	0.000	0.000
442	A	425	ILE	0	-0.004	0.001	102.170	0.000	0.000	0.000	0.000	0.000	0.000
443	A	426	ARG	1	0.880	0.944	105.308	-0.009	-0.009	0.000	0.000	0.000	0.000
444	A	427	GLU	-1	-0.810	-0.928	108.893	0.009	0.009	0.000	0.000	0.000	0.000
445	A	428	CYS	0	-0.057	-0.009	112.216	0.000	0.000	0.000	0.000	0.000	0.000
446	A	429	THR	0	0.047	0.013	115.695	0.000	0.000	0.000	0.000	0.000	0.000
447	A	430	GLY	0	0.001	-0.005	118.154	0.000	0.000	0.000	0.000	0.000	0.000
448	A	431	LEU	0	-0.056	-0.025	120.125	0.000	0.000	0.000	0.000	0.000	0.000
449	A	432	ALA	0	-0.009	-0.022	121.375	0.000	0.000	0.000	0.000	0.000	0.000
450	A	433	TRP	0	-0.036	-0.025	120.061	0.000	0.000	0.000	0.000	0.000	0.000
451	A	434	GLU	-1	-0.926	-0.961	116.088	0.008	0.008	0.000	0.000	0.000	0.000
452	A	435	TRP	0	0.016	0.023	116.495	0.000	0.000	0.000	0.000	0.000	0.000
453	A	436	TRP	0	-0.039	-0.024	112.366	0.000	0.000	0.000	0.000	0.000	0.000
454	A	437	ARG	1	0.934	0.987	111.921	-0.009	-0.009	0.000	0.000	0.000	0.000
455	A	438	THR	0	-0.038	-0.026	106.005	0.000	0.000	0.000	0.000	0.000	0.000
456	A	439	VAL	0	-0.021	-0.004	107.182	0.000	0.000	0.000	0.000	0.000	0.000
457	A	440	TYR	0	-0.035	-0.059	98.019	0.000	0.000	0.000	0.000	0.000	0.000
458	A	441	GLU	-1	-0.823	-0.898	101.277	0.010	0.010	0.000	0.000	0.000	0.000
459	A	442	LYS	1	0.915	0.977	96.487	-0.013	-0.013	0.000	0.000	0.000	0.000
460	A	443	THR	0	0.014	-0.015	94.392	0.000	0.000	0.000	0.000	0.000	0.000
461	A	444	ASP	-1	-0.913	-0.950	88.103	0.015	0.015	0.000	0.000	0.000	0.000
462	A	445	LEU	0	-0.026	-0.023	90.581	0.000	0.000	0.000	0.000	0.000	0.000
463	A	446	PRO	0	0.018	0.000	87.578	0.000	0.000	0.000	0.000	0.000	0.000
464	A	447	LEU	0	-0.017	0.018	85.197	0.000	0.000	0.000	0.000	0.000	0.000
465	A	448	VAL	0	-0.058	-0.023	86.375	0.000	0.000	0.000	0.000	0.000	0.000
466	A	449	ARG	1	0.864	0.896	86.369	-0.017	-0.017	0.000	0.000	0.000	0.000
467	A	450	LYS	1	0.840	0.906	88.185	-0.014	-0.014	0.000	0.000	0.000	0.000
468	A	451	ARG	1	0.884	0.943	91.467	-0.014	-0.014	0.000	0.000	0.000	0.000
469	A	452	THR	0	-0.022	-0.005	94.538	0.000	0.000	0.000	0.000	0.000	0.000
470	A	453	ILE	0	-0.016	0.004	97.853	0.000	0.000	0.000	0.000	0.000	0.000
471	A	454	SER	0	0.009	0.001	100.817	0.000	0.000	0.000	0.000	0.000	0.000
472	A	455	ILE	0	-0.012	-0.010	104.256	0.000	0.000	0.000	0.000	0.000	0.000
473	A	456	TRP	0	0.061	0.018	106.197	0.000	0.000	0.000	0.000	0.000	0.000
474	A	457	GLY	0	0.037	0.040	110.980	0.000	0.000	0.000	0.000	0.000	0.000
475	A	458	THR	0	-0.020	-0.029	114.212	0.000	0.000	0.000	0.000	0.000	0.000
476	A	459	THR	0	0.050	0.029	115.766	0.000	0.000	0.000	0.000	0.000	0.000
477	A	460	LEU	0	-0.036	-0.013	116.902	0.000	0.000	0.000	0.000	0.000	0.000
478	A	461	TYR	0	-0.018	-0.011	115.343	0.000	0.000	0.000	0.000	0.000	0.000
479	A	462	PRO	0	0.023	0.038	111.089	0.000	0.000	0.000	0.000	0.000	0.000
480	A	463	GLN	0	-0.075	-0.043	109.751	0.000	0.000	0.000	0.000	0.000	0.000
481	A	464	VAL	0	0.039	0.010	104.096	0.000	0.000	0.000	0.000	0.000	0.000
482	A	465	GLU	-1	-0.862	-0.902	101.583	0.013	0.013	0.000	0.000	0.000	0.000
483	A	466	ASP	-1	-0.827	-0.882	96.945	0.013	0.013	0.000	0.000	0.000	0.000
484	A	467	LYS	1	0.853	0.914	97.202	-0.013	-0.013	0.000	0.000	0.000	0.000
485	A	468	VAL	0	0.003	-0.009	91.165	0.000	0.000	0.000	0.000	0.000	0.000
486	A	469	GLU	-1	-0.856	-0.913	91.908	0.015	0.015	0.000	0.000	0.000	0.000
487	A	470	ASN	0	0.014	-0.014	84.952	0.000	0.000	0.000	0.000	0.000	0.000
488	A	471	ASP	-1	-0.798	-0.845	82.993	0.018	0.018	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:-16:ALA)