FMO DATABASE

FMODB ID: GN3G1

Calculation Name: 3WVO-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3WVO

Chain ID: A

ChEMBL ID:

UniProt ID: Q47PI4

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:

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	547
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-11076103.98916
FMO2-HF: Nuclear repulsion	10865949.790976
FMO2-HF: Total energy	-210154.198184
FMO2-MP2: Total energy	-210779.60181

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:MET)

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

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.
-13.673	-8.178	4.242	-3.83	-5.907	-0.016

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.003 / q_NPA : -0.012

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	0.010	-0.009	2.790	-1.807	1.286	0.781	-1.506	-2.368	0.008
4	A	4	ASP	-1	-0.860	-0.931	2.252	-11.796	-9.621	3.462	-2.302	-3.335	-0.024
5	A	5	ALA	0	-0.064	-0.033	4.326	0.580	0.807	-0.001	-0.022	-0.204	0.000
6	A	6	PRO	0	-0.092	-0.042	5.901	0.377	0.377	0.000	0.000	0.000	0.000
7	A	7	SER	0	0.012	0.010	6.771	0.380	0.380	0.000	0.000	0.000	0.000
8	A	8	PHE	0	0.037	0.020	8.638	0.161	0.161	0.000	0.000	0.000	0.000
9	A	9	ASN	0	0.044	0.020	12.217	0.138	0.138	0.000	0.000	0.000	0.000
10	A	10	LEU	0	0.006	-0.002	14.945	-0.014	-0.014	0.000	0.000	0.000	0.000
11	A	11	ILE	0	0.042	0.014	18.239	0.023	0.023	0.000	0.000	0.000	0.000
12	A	12	THR	0	-0.047	-0.030	15.196	-0.008	-0.008	0.000	0.000	0.000	0.000
13	A	13	GLN	0	0.028	0.016	12.413	-0.042	-0.042	0.000	0.000	0.000	0.000
14	A	14	PRO	0	-0.036	-0.023	15.978	0.050	0.050	0.000	0.000	0.000	0.000
15	A	15	TRP	0	-0.015	-0.032	17.934	-0.029	-0.029	0.000	0.000	0.000	0.000
16	A	16	LEU	0	-0.003	0.013	20.299	0.023	0.023	0.000	0.000	0.000	0.000
17	A	17	PRO	0	0.030	0.030	24.045	-0.002	-0.002	0.000	0.000	0.000	0.000
18	A	18	VAL	0	-0.007	-0.002	25.996	0.016	0.016	0.000	0.000	0.000	0.000
19	A	19	GLN	0	-0.004	-0.014	28.925	0.002	0.002	0.000	0.000	0.000	0.000
20	A	20	TYR	0	-0.034	-0.023	27.769	0.001	0.001	0.000	0.000	0.000	0.000
21	A	21	ARG	1	0.942	0.973	33.231	0.088	0.088	0.000	0.000	0.000	0.000
22	A	22	ASP	-1	-0.925	-0.967	34.656	-0.105	-0.105	0.000	0.000	0.000	0.000
23	A	23	GLY	0	-0.049	-0.021	35.537	-0.001	-0.001	0.000	0.000	0.000	0.000
24	A	24	THR	0	-0.013	-0.014	29.297	-0.003	-0.003	0.000	0.000	0.000	0.000
25	A	25	GLU	-1	-0.860	-0.937	28.719	-0.136	-0.136	0.000	0.000	0.000	0.000
26	A	26	LYS	1	0.910	0.967	23.577	0.208	0.208	0.000	0.000	0.000	0.000
27	A	27	GLU	-1	-0.862	-0.922	20.329	-0.292	-0.292	0.000	0.000	0.000	0.000
28	A	28	LEU	0	-0.065	-0.044	21.946	-0.014	-0.014	0.000	0.000	0.000	0.000
29	A	29	SER	0	0.072	0.052	19.644	0.007	0.007	0.000	0.000	0.000	0.000
30	A	30	LEU	0	0.006	-0.003	21.135	0.025	0.025	0.000	0.000	0.000	0.000
31	A	31	LEU	0	0.024	0.015	20.665	0.020	0.020	0.000	0.000	0.000	0.000
32	A	32	GLU	-1	-0.937	-0.980	22.386	-0.221	-0.221	0.000	0.000	0.000	0.000
33	A	33	VAL	0	0.012	0.017	25.050	0.018	0.018	0.000	0.000	0.000	0.000
34	A	34	PHE	0	0.004	-0.003	26.768	0.014	0.014	0.000	0.000	0.000	0.000
35	A	35	LYS	1	0.924	0.971	27.056	0.157	0.157	0.000	0.000	0.000	0.000
36	A	36	GLN	0	-0.003	-0.018	26.326	0.015	0.015	0.000	0.000	0.000	0.000
37	A	37	ALA	0	0.078	0.030	30.613	0.007	0.007	0.000	0.000	0.000	0.000
38	A	38	PRO	0	0.064	0.032	32.709	0.003	0.003	0.000	0.000	0.000	0.000
39	A	39	LEU	0	-0.085	-0.043	32.381	0.005	0.005	0.000	0.000	0.000	0.000
40	A	40	LEU	0	-0.043	-0.007	29.975	-0.001	-0.001	0.000	0.000	0.000	0.000
41	A	41	ARG	1	0.857	0.951	33.764	0.098	0.098	0.000	0.000	0.000	0.000
42	A	42	ARG	1	0.927	0.972	34.289	0.106	0.106	0.000	0.000	0.000	0.000
43	A	43	LEU	0	0.006	0.002	28.550	-0.007	-0.007	0.000	0.000	0.000	0.000
44	A	44	VAL	0	-0.012	0.003	29.418	0.012	0.012	0.000	0.000	0.000	0.000
45	A	45	GLY	0	-0.011	-0.007	28.882	-0.012	-0.012	0.000	0.000	0.000	0.000
46	A	46	ASP	-1	-0.800	-0.905	25.800	-0.183	-0.183	0.000	0.000	0.000	0.000
47	A	47	VAL	0	-0.009	-0.012	29.118	0.010	0.010	0.000	0.000	0.000	0.000
48	A	48	PRO	0	0.049	0.017	32.221	-0.005	-0.005	0.000	0.000	0.000	0.000
49	A	49	THR	0	0.034	0.022	33.585	0.000	0.000	0.000	0.000	0.000	0.000
50	A	50	GLN	0	-0.014	-0.015	26.741	-0.002	-0.002	0.000	0.000	0.000	0.000
51	A	51	GLU	-1	-0.838	-0.908	30.791	-0.111	-0.111	0.000	0.000	0.000	0.000
52	A	52	PHE	0	0.007	0.012	32.425	0.000	0.000	0.000	0.000	0.000	0.000
53	A	53	ALA	0	0.002	-0.009	30.501	0.002	0.002	0.000	0.000	0.000	0.000
54	A	54	LEU	0	0.011	0.004	25.702	-0.001	-0.001	0.000	0.000	0.000	0.000
55	A	55	LEU	0	0.049	0.024	29.495	-0.001	-0.001	0.000	0.000	0.000	0.000
56	A	56	ARG	1	0.823	0.910	32.465	0.080	0.080	0.000	0.000	0.000	0.000
57	A	57	LEU	0	0.028	0.020	24.957	0.003	0.003	0.000	0.000	0.000	0.000
58	A	58	LEU	0	-0.035	-0.025	27.398	-0.001	-0.001	0.000	0.000	0.000	0.000
59	A	59	LEU	0	-0.001	-0.005	30.254	0.003	0.003	0.000	0.000	0.000	0.000
60	A	60	ALA	0	0.001	0.011	30.715	0.006	0.006	0.000	0.000	0.000	0.000
61	A	61	ILE	0	-0.047	-0.022	25.969	0.003	0.003	0.000	0.000	0.000	0.000
62	A	62	LEU	0	-0.014	-0.012	30.072	0.004	0.004	0.000	0.000	0.000	0.000
63	A	63	HIS	0	0.023	0.000	32.995	0.004	0.004	0.000	0.000	0.000	0.000
64	A	64	ASP	-1	-0.743	-0.863	31.074	-0.059	-0.059	0.000	0.000	0.000	0.000
65	A	65	ALA	0	-0.132	-0.062	30.212	0.004	0.004	0.000	0.000	0.000	0.000
66	A	66	ILE	0	-0.046	-0.027	31.958	0.000	0.000	0.000	0.000	0.000	0.000
67	A	67	GLY	0	-0.029	-0.007	35.218	0.004	0.004	0.000	0.000	0.000	0.000
68	A	68	GLY	0	-0.037	-0.033	36.793	0.002	0.002	0.000	0.000	0.000	0.000
69	A	69	PRO	0	-0.009	0.006	38.631	0.002	0.002	0.000	0.000	0.000	0.000
70	A	70	GLU	-1	-0.905	-0.938	42.040	-0.039	-0.039	0.000	0.000	0.000	0.000
71	A	71	ASP	-1	-0.878	-0.919	44.570	-0.034	-0.034	0.000	0.000	0.000	0.000
72	A	72	SER	0	-0.099	-0.103	46.074	-0.002	-0.002	0.000	0.000	0.000	0.000
73	A	73	ASP	-1	-0.865	-0.956	47.775	-0.038	-0.038	0.000	0.000	0.000	0.000
74	A	74	GLU	-1	-0.909	-0.942	41.701	-0.048	-0.048	0.000	0.000	0.000	0.000
75	A	75	TRP	0	-0.073	-0.058	42.166	-0.002	-0.002	0.000	0.000	0.000	0.000
76	A	76	ALA	0	-0.012	-0.011	43.676	-0.003	-0.003	0.000	0.000	0.000	0.000
77	A	77	GLU	-1	-0.963	-0.972	44.125	-0.045	-0.045	0.000	0.000	0.000	0.000
78	A	78	LEU	0	-0.082	-0.034	38.409	-0.003	-0.003	0.000	0.000	0.000	0.000
79	A	79	TRP	0	-0.021	-0.013	40.833	-0.006	-0.006	0.000	0.000	0.000	0.000
80	A	80	THR	0	-0.007	0.022	43.163	0.002	0.002	0.000	0.000	0.000	0.000
81	A	81	GLN	0	-0.008	-0.037	43.910	-0.001	-0.001	0.000	0.000	0.000	0.000
82	A	82	ASP	-1	-0.865	-0.941	45.416	-0.059	-0.059	0.000	0.000	0.000	0.000
83	A	83	GLU	-1	-0.962	-0.977	42.938	-0.066	-0.066	0.000	0.000	0.000	0.000
84	A	84	ALA	0	-0.116	-0.056	41.456	-0.004	-0.004	0.000	0.000	0.000	0.000
85	A	85	GLU	-1	-0.947	-0.979	40.950	-0.059	-0.059	0.000	0.000	0.000	0.000
86	A	86	GLN	0	-0.053	-0.005	39.431	-0.006	-0.006	0.000	0.000	0.000	0.000
87	A	87	GLN	0	-0.022	-0.014	35.122	-0.009	-0.009	0.000	0.000	0.000	0.000
88	A	88	LEU	0	0.006	0.005	31.987	0.003	0.003	0.000	0.000	0.000	0.000
89	A	89	PRO	0	0.075	0.029	34.165	0.000	0.000	0.000	0.000	0.000	0.000
90	A	90	PHE	0	-0.029	-0.024	25.375	-0.004	-0.004	0.000	0.000	0.000	0.000
91	A	91	ASP	-1	-0.853	-0.927	29.415	-0.097	-0.097	0.000	0.000	0.000	0.000
92	A	92	CYS	0	-0.037	-0.007	30.144	0.001	0.001	0.000	0.000	0.000	0.000
93	A	93	ILE	0	0.014	0.005	27.407	-0.001	-0.001	0.000	0.000	0.000	0.000
94	A	94	ALA	0	-0.004	-0.005	25.460	-0.005	-0.005	0.000	0.000	0.000	0.000
95	A	95	SER	0	0.013	0.012	24.907	-0.003	-0.003	0.000	0.000	0.000	0.000
96	A	96	TYR	0	-0.036	-0.045	26.001	0.002	0.002	0.000	0.000	0.000	0.000
97	A	97	LEU	0	-0.032	-0.044	22.700	0.001	0.001	0.000	0.000	0.000	0.000
98	A	98	GLU	-1	-0.981	-0.984	20.228	-0.112	-0.112	0.000	0.000	0.000	0.000
99	A	99	GLN	0	-0.049	-0.015	21.021	0.007	0.007	0.000	0.000	0.000	0.000
100	A	100	TYR	0	-0.078	-0.034	21.617	0.019	0.019	0.000	0.000	0.000	0.000
101	A	101	TYR	0	0.074	0.035	13.389	-0.025	-0.025	0.000	0.000	0.000	0.000
102	A	102	HIS	0	-0.009	-0.028	13.250	-0.030	-0.030	0.000	0.000	0.000	0.000
103	A	103	ARG	1	0.856	0.930	16.869	0.060	0.060	0.000	0.000	0.000	0.000
104	A	104	PHE	0	0.018	0.009	19.050	-0.008	-0.008	0.000	0.000	0.000	0.000
105	A	105	ASP	-1	-0.851	-0.907	12.183	-0.507	-0.507	0.000	0.000	0.000	0.000
106	A	106	LEU	0	-0.016	-0.004	14.621	0.062	0.062	0.000	0.000	0.000	0.000
107	A	107	LEU	0	-0.067	-0.025	9.685	0.043	0.043	0.000	0.000	0.000	0.000
108	A	108	HIS	0	0.063	0.060	11.801	0.003	0.003	0.000	0.000	0.000	0.000
109	A	109	PRO	0	-0.027	-0.021	10.467	0.025	0.025	0.000	0.000	0.000	0.000
110	A	110	THR	0	-0.044	-0.052	13.200	0.015	0.015	0.000	0.000	0.000	0.000
111	A	111	THR	0	-0.018	-0.018	16.505	-0.009	-0.009	0.000	0.000	0.000	0.000
112	A	112	PRO	0	-0.019	0.030	16.115	-0.008	-0.008	0.000	0.000	0.000	0.000
113	A	113	PHE	0	0.023	-0.002	17.727	0.024	0.024	0.000	0.000	0.000	0.000
114	A	114	PHE	0	-0.010	-0.023	19.917	-0.010	-0.010	0.000	0.000	0.000	0.000
115	A	115	GLN	0	0.057	0.034	17.982	0.008	0.008	0.000	0.000	0.000	0.000
116	A	116	VAL	0	-0.024	0.019	21.638	0.011	0.011	0.000	0.000	0.000	0.000
117	A	117	ALA	0	0.053	0.011	17.545	-0.007	-0.007	0.000	0.000	0.000	0.000
118	A	118	ASP	-1	-0.900	-0.948	18.818	-0.021	-0.021	0.000	0.000	0.000	0.000
119	A	119	LEU	0	-0.054	0.001	21.302	0.013	0.013	0.000	0.000	0.000	0.000
120	A	120	HIS	1	0.861	0.917	22.440	0.019	0.019	0.000	0.000	0.000	0.000
121	A	121	THR	0	0.064	0.020	24.766	0.005	0.005	0.000	0.000	0.000	0.000
122	A	122	GLN	0	-0.008	-0.030	27.072	0.000	0.000	0.000	0.000	0.000	0.000
123	A	123	LYS	1	0.879	0.940	27.962	0.014	0.014	0.000	0.000	0.000	0.000
124	A	124	ASN	0	-0.061	-0.020	22.537	-0.002	-0.002	0.000	0.000	0.000	0.000
125	A	125	ASP	-1	-0.854	-0.912	23.847	-0.036	-0.036	0.000	0.000	0.000	0.000
126	A	126	VAL	0	0.005	0.003	20.043	-0.005	-0.005	0.000	0.000	0.000	0.000
127	A	127	PHE	0	-0.052	-0.028	23.380	0.008	0.008	0.000	0.000	0.000	0.000
128	A	128	SER	0	0.074	0.043	23.614	-0.017	-0.017	0.000	0.000	0.000	0.000
129	A	129	LEU	0	0.048	0.009	20.103	0.003	0.003	0.000	0.000	0.000	0.000
130	A	130	ASP	-1	-0.807	-0.887	24.750	-0.096	-0.096	0.000	0.000	0.000	0.000
131	A	131	ARG	1	0.780	0.894	26.508	0.084	0.084	0.000	0.000	0.000	0.000
132	A	132	ILE	0	-0.013	0.002	22.937	0.004	0.004	0.000	0.000	0.000	0.000
133	A	133	VAL	0	0.007	0.002	25.456	0.001	0.001	0.000	0.000	0.000	0.000
134	A	134	ALA	0	0.035	0.022	27.963	0.009	0.009	0.000	0.000	0.000	0.000
135	A	135	ASP	-1	-0.931	-0.958	30.869	-0.107	-0.107	0.000	0.000	0.000	0.000
136	A	136	VAL	0	-0.084	-0.048	29.857	0.007	0.007	0.000	0.000	0.000	0.000
137	A	137	PRO	0	0.030	0.028	31.745	0.000	0.000	0.000	0.000	0.000	0.000
138	A	138	ASN	0	0.012	-0.018	31.743	-0.006	-0.006	0.000	0.000	0.000	0.000
139	A	139	GLY	0	0.054	0.026	31.436	0.006	0.006	0.000	0.000	0.000	0.000
140	A	140	GLU	-1	-0.911	-0.969	30.864	-0.052	-0.052	0.000	0.000	0.000	0.000
141	A	141	LEU	0	-0.059	-0.025	34.694	0.005	0.005	0.000	0.000	0.000	0.000
142	A	142	PHE	0	-0.037	-0.023	36.557	0.003	0.003	0.000	0.000	0.000	0.000
143	A	143	PHE	0	-0.076	-0.016	36.409	0.003	0.003	0.000	0.000	0.000	0.000
144	A	144	THR	0	-0.045	-0.032	33.449	0.000	0.000	0.000	0.000	0.000	0.000
145	A	145	MET	0	0.030	0.018	30.004	-0.001	-0.001	0.000	0.000	0.000	0.000
146	A	146	ARG	1	0.895	0.943	30.611	0.061	0.061	0.000	0.000	0.000	0.000
147	A	147	ALA	0	0.092	0.060	27.174	-0.001	-0.001	0.000	0.000	0.000	0.000
148	A	148	ARG	1	0.824	0.899	28.222	0.085	0.085	0.000	0.000	0.000	0.000
149	A	149	GLY	0	0.042	0.024	25.626	-0.001	-0.001	0.000	0.000	0.000	0.000
150	A	150	VAL	0	0.040	0.021	24.482	-0.012	-0.012	0.000	0.000	0.000	0.000
151	A	151	ASP	-1	-0.919	-0.955	22.933	-0.112	-0.112	0.000	0.000	0.000	0.000
152	A	152	ARG	1	0.849	0.929	13.688	0.333	0.333	0.000	0.000	0.000	0.000
153	A	153	LEU	0	0.019	0.023	18.848	0.014	0.014	0.000	0.000	0.000	0.000
154	A	154	SER	0	0.027	0.010	16.440	-0.043	-0.043	0.000	0.000	0.000	0.000
155	A	155	PHE	0	0.029	0.021	10.133	0.062	0.062	0.000	0.000	0.000	0.000
156	A	156	ALA	0	0.019	0.020	15.615	0.036	0.036	0.000	0.000	0.000	0.000
157	A	157	GLU	-1	-0.904	-0.967	18.338	-0.187	-0.187	0.000	0.000	0.000	0.000
158	A	158	ALA	0	-0.005	-0.008	18.108	0.029	0.029	0.000	0.000	0.000	0.000
159	A	159	ALA	0	-0.015	0.000	18.685	0.031	0.031	0.000	0.000	0.000	0.000
160	A	160	ARG	1	0.839	0.922	20.427	0.265	0.265	0.000	0.000	0.000	0.000
161	A	161	TRP	0	0.049	0.024	23.721	0.028	0.028	0.000	0.000	0.000	0.000
162	A	162	LEU	0	-0.029	-0.009	20.444	0.019	0.019	0.000	0.000	0.000	0.000
163	A	163	VAL	0	0.009	-0.005	23.910	0.020	0.020	0.000	0.000	0.000	0.000
164	A	164	HIS	0	0.038	0.009	26.100	0.019	0.019	0.000	0.000	0.000	0.000
165	A	165	ALA	0	0.003	-0.010	27.098	0.013	0.013	0.000	0.000	0.000	0.000
166	A	166	HIS	0	-0.034	-0.028	25.390	0.020	0.020	0.000	0.000	0.000	0.000
167	A	167	ALA	0	-0.053	-0.013	29.764	0.010	0.010	0.000	0.000	0.000	0.000
168	A	168	TYR	0	0.003	-0.007	32.115	0.010	0.010	0.000	0.000	0.000	0.000
169	A	169	ASP	-1	-0.729	-0.855	31.656	-0.085	-0.085	0.000	0.000	0.000	0.000
170	A	170	THR	0	0.018	0.041	33.832	0.006	0.006	0.000	0.000	0.000	0.000
171	A	171	SER	0	-0.007	-0.016	35.682	0.000	0.000	0.000	0.000	0.000	0.000
172	A	172	GLY	0	-0.011	-0.011	36.641	0.004	0.004	0.000	0.000	0.000	0.000
173	A	173	ILE	0	-0.015	0.010	36.660	0.002	0.002	0.000	0.000	0.000	0.000
174	A	174	LYS	1	0.809	0.916	32.030	0.068	0.068	0.000	0.000	0.000	0.000
175	A	175	SER	0	-0.009	-0.003	28.949	0.006	0.006	0.000	0.000	0.000	0.000
176	A	176	GLY	0	-0.023	-0.018	31.504	-0.002	-0.002	0.000	0.000	0.000	0.000
177	A	177	ALA	0	0.029	0.019	28.791	0.001	0.001	0.000	0.000	0.000	0.000
178	A	178	VAL	0	0.000	-0.014	27.926	0.006	0.006	0.000	0.000	0.000	0.000
179	A	179	GLY	0	-0.013	-0.009	28.997	-0.002	-0.002	0.000	0.000	0.000	0.000
180	A	180	ASP	-1	-0.765	-0.875	31.082	-0.036	-0.036	0.000	0.000	0.000	0.000
181	A	181	PRO	0	-0.050	-0.008	33.084	0.002	0.002	0.000	0.000	0.000	0.000
182	A	182	ARG	1	0.813	0.893	33.430	0.042	0.042	0.000	0.000	0.000	0.000
183	A	183	ALA	0	0.002	0.021	33.806	0.000	0.000	0.000	0.000	0.000	0.000
184	A	184	LYS	1	0.944	0.961	35.947	0.023	0.023	0.000	0.000	0.000	0.000
185	A	185	GLY	0	-0.030	-0.014	37.648	-0.002	-0.002	0.000	0.000	0.000	0.000
186	A	186	GLY	0	0.013	0.007	33.621	-0.001	-0.001	0.000	0.000	0.000	0.000
187	A	187	LYS	1	0.931	0.971	33.542	0.026	0.026	0.000	0.000	0.000	0.000
188	A	188	GLY	0	0.058	0.032	35.169	0.003	0.003	0.000	0.000	0.000	0.000
189	A	189	TYR	0	-0.048	-0.034	35.999	-0.002	-0.002	0.000	0.000	0.000	0.000
190	A	190	PRO	0	0.005	0.007	38.686	-0.001	-0.001	0.000	0.000	0.000	0.000
191	A	191	GLN	0	-0.040	-0.032	37.544	0.004	0.004	0.000	0.000	0.000	0.000
192	A	192	GLY	0	0.031	0.023	39.550	0.000	0.000	0.000	0.000	0.000	0.000
193	A	193	VAL	0	0.018	0.008	37.479	-0.002	-0.002	0.000	0.000	0.000	0.000
194	A	194	SER	0	-0.061	-0.013	32.680	0.004	0.004	0.000	0.000	0.000	0.000
195	A	195	TRP	0	0.019	0.012	35.414	0.003	0.003	0.000	0.000	0.000	0.000
196	A	196	ALA	0	0.065	0.028	35.427	0.004	0.004	0.000	0.000	0.000	0.000
197	A	197	GLY	0	0.000	0.007	37.092	0.001	0.001	0.000	0.000	0.000	0.000
198	A	198	ASN	0	-0.122	-0.073	38.493	0.007	0.007	0.000	0.000	0.000	0.000
199	A	199	LEU	0	-0.028	-0.022	39.174	0.004	0.004	0.000	0.000	0.000	0.000
200	A	200	GLY	0	0.035	0.020	41.809	-0.002	-0.002	0.000	0.000	0.000	0.000
201	A	201	GLY	0	-0.015	0.005	40.779	0.002	0.002	0.000	0.000	0.000	0.000
202	A	202	ILE	0	-0.038	-0.022	41.846	0.001	0.001	0.000	0.000	0.000	0.000
203	A	203	LEU	0	0.011	0.023	36.997	0.000	0.000	0.000	0.000	0.000	0.000
204	A	204	VAL	0	-0.015	-0.028	41.171	0.002	0.002	0.000	0.000	0.000	0.000
205	A	205	GLU	-1	-0.889	-0.954	38.625	-0.089	-0.089	0.000	0.000	0.000	0.000
206	A	206	GLY	0	0.050	0.021	40.704	0.005	0.005	0.000	0.000	0.000	0.000
207	A	207	ALA	0	-0.038	-0.025	41.287	-0.002	-0.002	0.000	0.000	0.000	0.000
208	A	208	ASN	0	-0.055	-0.014	37.145	-0.004	-0.004	0.000	0.000	0.000	0.000
209	A	209	LEU	0	0.044	0.029	31.401	0.002	0.002	0.000	0.000	0.000	0.000
210	A	210	TYR	0	0.001	-0.004	35.656	0.000	0.000	0.000	0.000	0.000	0.000
211	A	211	GLU	-1	-0.796	-0.912	36.755	-0.067	-0.067	0.000	0.000	0.000	0.000
212	A	212	THR	0	-0.066	-0.045	36.966	0.003	0.003	0.000	0.000	0.000	0.000
213	A	213	LEU	0	-0.013	0.000	32.570	0.002	0.002	0.000	0.000	0.000	0.000
214	A	214	LEU	0	0.078	0.045	36.986	0.002	0.002	0.000	0.000	0.000	0.000
215	A	215	LEU	0	0.002	0.016	39.753	0.004	0.004	0.000	0.000	0.000	0.000
216	A	216	ASN	0	-0.097	-0.078	38.751	0.006	0.006	0.000	0.000	0.000	0.000
217	A	217	LEU	0	-0.040	-0.017	36.815	-0.001	-0.001	0.000	0.000	0.000	0.000
218	A	218	VAL	0	-0.056	-0.036	40.148	0.003	0.003	0.000	0.000	0.000	0.000
219	A	219	ALA	0	0.070	0.050	42.378	-0.001	-0.001	0.000	0.000	0.000	0.000
220	A	220	PHE	0	-0.024	-0.032	38.556	0.001	0.001	0.000	0.000	0.000	0.000
221	A	221	ASP	-1	-0.806	-0.856	44.644	-0.037	-0.037	0.000	0.000	0.000	0.000
222	A	222	THR	0	-0.041	-0.014	47.380	0.002	0.002	0.000	0.000	0.000	0.000
223	A	223	ASP	-1	-0.916	-0.956	49.271	-0.031	-0.031	0.000	0.000	0.000	0.000
224	A	224	ASN	0	-0.149	-0.087	50.943	0.000	0.000	0.000	0.000	0.000	0.000
225	A	225	LEU	0	0.026	0.016	43.718	-0.002	-0.002	0.000	0.000	0.000	0.000
226	A	226	ILE	0	-0.067	-0.039	44.551	0.002	0.002	0.000	0.000	0.000	0.000
227	A	227	VAL	0	0.008	0.010	40.362	-0.002	-0.002	0.000	0.000	0.000	0.000
228	A	228	THR	0	-0.065	-0.028	40.647	0.002	0.002	0.000	0.000	0.000	0.000
229	A	229	PRO	0	0.074	0.013	40.280	-0.002	-0.002	0.000	0.000	0.000	0.000
230	A	230	GLU	-1	-0.918	-0.949	36.936	-0.031	-0.031	0.000	0.000	0.000	0.000
231	A	231	ASP	-1	-0.790	-0.913	35.843	-0.057	-0.057	0.000	0.000	0.000	0.000
232	A	232	ARG	1	0.831	0.911	31.567	0.036	0.036	0.000	0.000	0.000	0.000
233	A	233	PRO	0	0.070	0.049	28.694	0.001	0.001	0.000	0.000	0.000	0.000
234	A	234	ALA	0	0.065	0.028	27.787	0.003	0.003	0.000	0.000	0.000	0.000
235	A	235	TRP	0	-0.022	-0.016	23.817	0.001	0.001	0.000	0.000	0.000	0.000
236	A	236	ARG	1	0.898	0.946	25.093	0.058	0.058	0.000	0.000	0.000	0.000
237	A	237	GLN	0	-0.043	-0.026	27.656	0.008	0.008	0.000	0.000	0.000	0.000
238	A	238	PRO	0	-0.009	0.007	26.713	-0.004	-0.004	0.000	0.000	0.000	0.000
239	A	239	PRO	0	0.000	-0.011	22.524	-0.006	-0.006	0.000	0.000	0.000	0.000
240	A	240	THR	0	0.044	0.043	24.823	0.006	0.006	0.000	0.000	0.000	0.000
241	A	241	THR	0	0.039	0.008	25.308	-0.003	-0.003	0.000	0.000	0.000	0.000
242	A	242	ALA	0	0.001	-0.008	27.180	-0.006	-0.006	0.000	0.000	0.000	0.000
243	A	243	ALA	0	-0.026	-0.004	29.019	-0.002	-0.002	0.000	0.000	0.000	0.000
244	A	244	PRO	0	-0.051	-0.012	31.556	-0.004	-0.004	0.000	0.000	0.000	0.000
245	A	245	ALA	0	0.025	0.010	33.952	0.004	0.004	0.000	0.000	0.000	0.000
246	A	246	ASP	-1	-0.882	-0.942	35.033	-0.018	-0.018	0.000	0.000	0.000	0.000
247	A	247	ASP	-1	-0.937	-0.992	38.192	-0.024	-0.024	0.000	0.000	0.000	0.000
248	A	248	GLU	-1	-1.005	-1.010	40.505	-0.015	-0.015	0.000	0.000	0.000	0.000
249	A	249	GLU	-1	-0.795	-0.889	34.781	-0.033	-0.033	0.000	0.000	0.000	0.000
250	A	250	LEU	0	-0.100	-0.066	37.048	-0.003	-0.003	0.000	0.000	0.000	0.000
251	A	251	ALA	0	-0.063	-0.005	39.878	-0.001	-0.001	0.000	0.000	0.000	0.000
252	A	252	GLN	0	-0.080	-0.044	41.105	0.001	0.001	0.000	0.000	0.000	0.000
253	A	253	ARG	1	0.825	0.930	33.164	0.044	0.044	0.000	0.000	0.000	0.000
254	A	254	PRO	0	-0.069	-0.044	38.109	0.001	0.001	0.000	0.000	0.000	0.000
255	A	255	TYR	0	-0.057	-0.002	34.234	0.003	0.003	0.000	0.000	0.000	0.000
256	A	256	GLY	0	0.071	0.039	38.475	0.002	0.002	0.000	0.000	0.000	0.000
257	A	257	LEU	0	0.041	0.025	37.869	-0.002	-0.002	0.000	0.000	0.000	0.000
258	A	258	CYS	0	0.016	0.028	32.883	-0.007	-0.007	0.000	0.000	0.000	0.000
259	A	259	ASP	-1	-0.788	-0.872	33.030	-0.059	-0.059	0.000	0.000	0.000	0.000
260	A	260	LEU	0	-0.002	-0.003	33.618	-0.004	-0.004	0.000	0.000	0.000	0.000
261	A	261	TYR	0	-0.108	-0.057	33.398	-0.002	-0.002	0.000	0.000	0.000	0.000
262	A	262	THR	0	-0.024	-0.033	28.554	-0.012	-0.012	0.000	0.000	0.000	0.000
263	A	263	TRP	0	-0.081	-0.038	30.076	-0.003	-0.003	0.000	0.000	0.000	0.000
264	A	264	GLN	0	0.013	0.015	26.917	-0.008	-0.008	0.000	0.000	0.000	0.000
265	A	265	SER	0	0.036	0.016	30.424	0.006	0.006	0.000	0.000	0.000	0.000
266	A	266	ARG	1	0.702	0.854	28.920	0.077	0.077	0.000	0.000	0.000	0.000
267	A	267	ARG	1	0.799	0.861	26.913	0.059	0.059	0.000	0.000	0.000	0.000
268	A	268	ILE	0	0.017	0.005	22.238	0.005	0.005	0.000	0.000	0.000	0.000
269	A	269	ARG	1	0.938	0.981	17.291	0.133	0.133	0.000	0.000	0.000	0.000
270	A	270	LEU	0	-0.004	-0.001	16.928	0.013	0.013	0.000	0.000	0.000	0.000
271	A	271	HIS	0	-0.058	-0.032	16.238	-0.007	-0.007	0.000	0.000	0.000	0.000
272	A	272	TYR	0	0.038	0.007	10.273	0.061	0.061	0.000	0.000	0.000	0.000
273	A	273	ASP	-1	-0.865	-0.930	10.296	-0.367	-0.367	0.000	0.000	0.000	0.000
274	A	274	ALA	0	-0.007	-0.010	6.731	-0.076	-0.076	0.000	0.000	0.000	0.000
275	A	275	ASP	-1	-0.902	-0.956	7.768	-0.880	-0.880	0.000	0.000	0.000	0.000
276	A	276	GLY	0	-0.038	-0.033	10.472	0.091	0.091	0.000	0.000	0.000	0.000
277	A	277	VAL	0	0.042	0.011	13.369	-0.038	-0.038	0.000	0.000	0.000	0.000
278	A	278	TYR	0	-0.036	-0.027	14.307	0.051	0.051	0.000	0.000	0.000	0.000
279	A	279	GLY	0	-0.008	0.009	18.526	0.031	0.031	0.000	0.000	0.000	0.000
280	A	280	VAL	0	-0.005	-0.003	19.758	-0.023	-0.023	0.000	0.000	0.000	0.000
281	A	281	LEU	0	-0.039	-0.007	22.236	0.021	0.021	0.000	0.000	0.000	0.000
282	A	282	LEU	0	0.005	0.001	24.454	-0.006	-0.006	0.000	0.000	0.000	0.000
283	A	283	ALA	0	-0.021	-0.006	27.162	0.009	0.009	0.000	0.000	0.000	0.000
284	A	284	TYR	0	-0.033	-0.049	29.791	-0.005	-0.005	0.000	0.000	0.000	0.000
285	A	285	GLY	0	0.007	0.019	31.417	0.000	0.000	0.000	0.000	0.000	0.000
286	A	286	ASP	-1	-0.771	-0.883	32.027	-0.044	-0.044	0.000	0.000	0.000	0.000
287	A	287	PRO	0	-0.054	-0.030	34.662	-0.003	-0.003	0.000	0.000	0.000	0.000
288	A	288	LEU	0	0.081	0.042	37.691	0.003	0.003	0.000	0.000	0.000	0.000
289	A	289	ALA	0	-0.012	0.002	39.900	-0.002	-0.002	0.000	0.000	0.000	0.000
290	A	290	PRO	0	0.035	0.006	43.143	0.001	0.001	0.000	0.000	0.000	0.000
291	A	291	HIS	0	-0.061	-0.046	44.635	0.001	0.001	0.000	0.000	0.000	0.000
292	A	292	ASN	0	-0.062	-0.037	47.638	0.000	0.000	0.000	0.000	0.000	0.000
293	A	293	LYS	1	1.019	1.019	43.295	0.038	0.038	0.000	0.000	0.000	0.000
294	A	294	HIS	0	0.036	0.003	45.732	-0.003	-0.003	0.000	0.000	0.000	0.000
295	A	295	ASN	0	-0.017	-0.010	48.047	-0.001	-0.001	0.000	0.000	0.000	0.000
296	A	296	HIS	0	0.016	-0.002	42.587	-0.001	-0.001	0.000	0.000	0.000	0.000
297	A	297	GLU	-1	-0.754	-0.856	39.687	-0.065	-0.065	0.000	0.000	0.000	0.000
298	A	298	PRO	0	0.038	0.014	41.253	0.002	0.002	0.000	0.000	0.000	0.000
299	A	299	MET	0	-0.008	0.007	37.749	0.001	0.001	0.000	0.000	0.000	0.000
300	A	300	THR	0	0.047	0.028	42.512	-0.002	-0.002	0.000	0.000	0.000	0.000
301	A	301	ALA	0	-0.012	0.015	45.118	0.002	0.002	0.000	0.000	0.000	0.000
302	A	302	TRP	0	0.020	0.043	45.265	0.001	0.001	0.000	0.000	0.000	0.000
303	A	303	ARG	1	0.861	0.920	49.904	0.038	0.038	0.000	0.000	0.000	0.000
304	A	304	ARG	1	0.819	0.899	52.852	0.025	0.025	0.000	0.000	0.000	0.000
305	A	305	SER	0	-0.075	-0.061	53.824	0.000	0.000	0.000	0.000	0.000	0.000
306	A	306	PRO	0	0.149	0.067	55.924	0.001	0.001	0.000	0.000	0.000	0.000
307	A	307	ALA	0	-0.092	-0.032	56.322	0.001	0.001	0.000	0.000	0.000	0.000
308	A	308	GLN	0	0.034	0.000	51.176	0.001	0.001	0.000	0.000	0.000	0.000
309	A	309	GLU	-1	-0.724	-0.833	55.210	-0.024	-0.024	0.000	0.000	0.000	0.000
310	A	310	LYS	1	0.936	0.957	57.687	0.022	0.022	0.000	0.000	0.000	0.000
311	A	311	LYS	1	0.916	0.965	53.113	0.024	0.024	0.000	0.000	0.000	0.000
312	A	312	LEU	0	-0.039	-0.039	51.086	0.001	0.001	0.000	0.000	0.000	0.000
313	A	313	LYS	1	0.902	0.966	55.632	0.018	0.018	0.000	0.000	0.000	0.000
314	A	314	LYS	1	0.999	1.013	51.216	0.026	0.026	0.000	0.000	0.000	0.000
315	A	315	PRO	0	0.012	0.010	57.869	0.000	0.000	0.000	0.000	0.000	0.000
316	A	316	GLN	0	0.006	-0.008	55.988	-0.001	-0.001	0.000	0.000	0.000	0.000
317	A	317	VAL	0	-0.070	-0.045	52.144	0.000	0.000	0.000	0.000	0.000	0.000
318	A	318	TYR	0	0.051	0.020	51.475	0.000	0.000	0.000	0.000	0.000	0.000
319	A	319	LEU	0	-0.031	-0.024	47.994	0.000	0.000	0.000	0.000	0.000	0.000
320	A	320	PRO	0	0.088	0.072	44.557	0.001	0.001	0.000	0.000	0.000	0.000
321	A	321	ARG	1	0.835	0.903	47.275	0.039	0.039	0.000	0.000	0.000	0.000
322	A	322	GLU	-1	-0.930	-0.963	45.134	-0.048	-0.048	0.000	0.000	0.000	0.000
323	A	323	HIS	0	-0.046	-0.035	43.126	0.004	0.004	0.000	0.000	0.000	0.000
324	A	324	ASP	-1	-0.887	-0.945	46.845	-0.041	-0.041	0.000	0.000	0.000	0.000
325	A	325	PRO	0	0.051	0.023	45.319	0.001	0.001	0.000	0.000	0.000	0.000
326	A	326	THR	0	-0.044	-0.012	47.615	0.000	0.000	0.000	0.000	0.000	0.000
327	A	327	ARG	1	0.786	0.898	51.014	0.038	0.038	0.000	0.000	0.000	0.000
328	A	328	SER	0	0.040	0.028	50.204	-0.001	-0.001	0.000	0.000	0.000	0.000
329	A	329	ALA	0	0.056	0.018	48.087	0.002	0.002	0.000	0.000	0.000	0.000
330	A	330	TRP	0	-0.015	-0.012	50.091	0.002	0.002	0.000	0.000	0.000	0.000
331	A	331	ARG	1	0.806	0.884	53.253	0.038	0.038	0.000	0.000	0.000	0.000
332	A	332	GLY	0	-0.035	-0.002	53.475	0.002	0.002	0.000	0.000	0.000	0.000
333	A	333	LEU	0	0.043	0.010	53.339	-0.001	-0.001	0.000	0.000	0.000	0.000
334	A	334	GLY	0	-0.019	0.010	54.769	0.000	0.000	0.000	0.000	0.000	0.000
335	A	335	ALA	0	-0.038	-0.018	53.095	0.001	0.001	0.000	0.000	0.000	0.000
336	A	336	LEU	0	0.034	0.016	48.671	0.000	0.000	0.000	0.000	0.000	0.000
337	A	337	VAL	0	0.009	0.014	52.261	0.000	0.000	0.000	0.000	0.000	0.000
338	A	338	ALA	0	0.034	-0.011	55.007	0.001	0.001	0.000	0.000	0.000	0.000
339	A	339	GLY	0	-0.022	0.025	55.010	0.001	0.001	0.000	0.000	0.000	0.000
340	A	340	GLU	-1	-0.878	-0.943	55.966	-0.028	-0.028	0.000	0.000	0.000	0.000
341	A	341	ALA	0	0.012	-0.016	56.234	-0.001	-0.001	0.000	0.000	0.000	0.000
342	A	342	SER	0	-0.004	-0.017	58.215	0.001	0.001	0.000	0.000	0.000	0.000
343	A	343	GLY	0	-0.016	-0.041	59.826	0.001	0.001	0.000	0.000	0.000	0.000
344	A	344	ALA	0	0.032	0.005	60.388	0.001	0.001	0.000	0.000	0.000	0.000
345	A	345	GLU	-1	-0.894	-0.967	61.644	-0.022	-0.022	0.000	0.000	0.000	0.000
346	A	346	GLN	0	-0.027	0.012	64.415	0.000	0.000	0.000	0.000	0.000	0.000
347	A	347	ARG	1	0.810	0.950	58.146	0.030	0.030	0.000	0.000	0.000	0.000
348	A	348	GLY	0	0.027	0.033	61.194	0.000	0.000	0.000	0.000	0.000	0.000
349	A	349	GLU	-1	-0.809	-0.910	56.381	-0.032	-0.032	0.000	0.000	0.000	0.000
350	A	350	ALA	0	0.020	0.021	57.895	0.001	0.001	0.000	0.000	0.000	0.000
351	A	351	ALA	0	0.037	0.015	57.007	-0.001	-0.001	0.000	0.000	0.000	0.000
352	A	352	ALA	0	-0.013	-0.024	55.901	-0.001	-0.001	0.000	0.000	0.000	0.000
353	A	353	ILE	0	-0.007	0.007	52.200	-0.001	-0.001	0.000	0.000	0.000	0.000
354	A	354	VAL	0	-0.060	-0.012	52.042	-0.002	-0.002	0.000	0.000	0.000	0.000
355	A	355	ARG	1	0.931	0.991	51.516	0.037	0.037	0.000	0.000	0.000	0.000
356	A	356	PRO	0	0.004	0.012	46.645	0.001	0.001	0.000	0.000	0.000	0.000
357	A	357	ARG	1	0.857	0.940	46.230	0.039	0.039	0.000	0.000	0.000	0.000
358	A	358	ILE	0	0.034	0.039	41.947	0.001	0.001	0.000	0.000	0.000	0.000
359	A	359	LEU	0	-0.009	-0.011	45.780	0.000	0.000	0.000	0.000	0.000	0.000
360	A	360	ASP	-1	-0.857	-0.935	48.790	-0.038	-0.038	0.000	0.000	0.000	0.000
361	A	361	TRP	0	-0.006	0.004	44.065	0.003	0.003	0.000	0.000	0.000	0.000
362	A	362	VAL	0	0.042	0.015	46.555	0.001	0.001	0.000	0.000	0.000	0.000
363	A	363	ALA	0	-0.031	-0.040	48.994	0.001	0.001	0.000	0.000	0.000	0.000
364	A	364	ARG	1	0.722	0.825	49.291	0.040	0.040	0.000	0.000	0.000	0.000
365	A	365	LEU	0	0.033	0.023	46.459	0.001	0.001	0.000	0.000	0.000	0.000
366	A	366	VAL	0	-0.065	-0.025	51.149	0.001	0.001	0.000	0.000	0.000	0.000
367	A	367	ASN	0	-0.029	-0.024	53.909	0.002	0.002	0.000	0.000	0.000	0.000
368	A	368	GLU	-1	-0.816	-0.879	52.518	-0.036	-0.036	0.000	0.000	0.000	0.000
369	A	369	GLY	0	-0.053	-0.013	55.251	0.001	0.001	0.000	0.000	0.000	0.000
370	A	370	PHE	0	-0.036	-0.012	49.498	-0.001	-0.001	0.000	0.000	0.000	0.000
371	A	371	LEU	0	-0.029	-0.011	47.742	-0.002	-0.002	0.000	0.000	0.000	0.000
372	A	372	PRO	0	-0.005	0.018	51.282	0.002	0.002	0.000	0.000	0.000	0.000
373	A	373	GLU	-1	-0.866	-0.961	53.780	-0.035	-0.035	0.000	0.000	0.000	0.000
374	A	374	ASP	-1	-1.021	-1.021	55.279	-0.040	-0.040	0.000	0.000	0.000	0.000
375	A	375	TYR	0	0.037	0.037	45.634	-0.001	-0.001	0.000	0.000	0.000	0.000
376	A	376	PHE	0	-0.031	-0.040	48.747	0.001	0.001	0.000	0.000	0.000	0.000
377	A	377	ILE	0	0.055	0.038	46.029	-0.002	-0.002	0.000	0.000	0.000	0.000
378	A	378	ARG	1	0.882	0.966	40.606	0.076	0.076	0.000	0.000	0.000	0.000
379	A	379	THR	0	0.014	0.005	44.499	-0.001	-0.001	0.000	0.000	0.000	0.000
380	A	380	ARG	1	0.819	0.903	36.084	0.092	0.092	0.000	0.000	0.000	0.000
381	A	381	LEU	0	-0.064	-0.039	43.069	0.002	0.002	0.000	0.000	0.000	0.000
382	A	382	ILE	0	0.019	0.001	37.112	-0.002	-0.002	0.000	0.000	0.000	0.000
383	A	383	GLY	0	0.025	0.007	39.777	0.002	0.002	0.000	0.000	0.000	0.000
384	A	384	VAL	0	-0.027	-0.006	36.526	-0.003	-0.003	0.000	0.000	0.000	0.000
385	A	385	SER	0	0.032	0.027	39.767	0.003	0.003	0.000	0.000	0.000	0.000
386	A	386	TYR	0	-0.009	-0.020	35.723	-0.001	-0.001	0.000	0.000	0.000	0.000
387	A	387	GLY	0	0.071	0.033	41.441	0.002	0.002	0.000	0.000	0.000	0.000
388	A	388	THR	0	-0.033	-0.034	43.337	0.002	0.002	0.000	0.000	0.000	0.000
389	A	389	GLN	0	-0.041	-0.023	43.349	0.000	0.000	0.000	0.000	0.000	0.000
390	A	390	GLN	0	0.019	-0.001	41.693	0.000	0.000	0.000	0.000	0.000	0.000
391	A	391	ALA	0	-0.022	-0.010	39.091	-0.003	-0.003	0.000	0.000	0.000	0.000
392	A	392	VAL	0	-0.022	0.000	38.011	-0.002	-0.002	0.000	0.000	0.000	0.000
393	A	393	ILE	0	0.060	0.020	34.897	0.002	0.002	0.000	0.000	0.000	0.000
394	A	394	ASP	-1	-0.932	-0.948	38.707	-0.050	-0.050	0.000	0.000	0.000	0.000
395	A	395	GLU	-1	-0.945	-0.990	40.165	-0.056	-0.056	0.000	0.000	0.000	0.000
396	A	396	ILE	0	-0.006	0.000	35.191	0.000	0.000	0.000	0.000	0.000	0.000
397	A	397	VAL	0	-0.050	-0.018	39.678	0.002	0.002	0.000	0.000	0.000	0.000
398	A	398	ASP	-1	-0.855	-0.953	39.221	-0.083	-0.083	0.000	0.000	0.000	0.000
399	A	399	ASP	-1	-0.739	-0.857	41.377	-0.053	-0.053	0.000	0.000	0.000	0.000
400	A	400	HIS	0	-0.015	-0.012	43.495	-0.002	-0.002	0.000	0.000	0.000	0.000
401	A	401	VAL	0	-0.024	-0.013	45.715	0.003	0.003	0.000	0.000	0.000	0.000
402	A	402	ALA	0	-0.019	-0.014	48.469	-0.001	-0.001	0.000	0.000	0.000	0.000
403	A	403	MET	0	-0.074	-0.034	49.380	0.003	0.003	0.000	0.000	0.000	0.000
404	A	404	ALA	0	0.073	0.048	51.126	-0.002	-0.002	0.000	0.000	0.000	0.000
405	A	405	VAL	0	0.046	0.021	50.482	0.001	0.001	0.000	0.000	0.000	0.000
406	A	406	VAL	0	0.056	0.035	53.181	0.001	0.001	0.000	0.000	0.000	0.000
407	A	407	LEU	0	-0.053	-0.023	54.987	0.001	0.001	0.000	0.000	0.000	0.000
408	A	408	LEU	0	-0.063	-0.041	50.735	0.001	0.001	0.000	0.000	0.000	0.000
409	A	409	HIS	0	0.039	0.035	55.269	0.000	0.000	0.000	0.000	0.000	0.000
410	A	410	GLU	-1	-0.883	-0.947	57.559	-0.030	-0.030	0.000	0.000	0.000	0.000
411	A	411	ARG	1	0.900	0.946	56.875	0.033	0.033	0.000	0.000	0.000	0.000
412	A	412	ASP	-1	-0.906	-0.948	60.060	-0.027	-0.027	0.000	0.000	0.000	0.000
413	A	413	SER	0	-0.091	-0.063	63.668	0.000	0.000	0.000	0.000	0.000	0.000
414	A	414	GLY	0	0.067	0.037	63.785	0.000	0.000	0.000	0.000	0.000	0.000
415	A	415	LEU	0	0.021	0.000	60.873	0.000	0.000	0.000	0.000	0.000	0.000
416	A	416	GLY	0	0.063	0.031	59.260	-0.001	-0.001	0.000	0.000	0.000	0.000
417	A	417	ARG	1	0.797	0.906	60.208	0.029	0.029	0.000	0.000	0.000	0.000
418	A	418	THR	0	-0.036	-0.028	63.222	0.001	0.001	0.000	0.000	0.000	0.000
419	A	419	ALA	0	0.044	0.019	58.562	0.000	0.000	0.000	0.000	0.000	0.000
420	A	420	ILE	0	0.022	0.012	58.996	0.000	0.000	0.000	0.000	0.000	0.000
421	A	421	LYS	1	0.929	0.955	60.736	0.026	0.026	0.000	0.000	0.000	0.000
422	A	422	ALA	0	0.006	0.018	61.456	0.001	0.001	0.000	0.000	0.000	0.000
423	A	423	VAL	0	-0.010	0.007	57.674	0.000	0.000	0.000	0.000	0.000	0.000
424	A	424	GLU	-1	-0.927	-0.960	60.815	-0.026	-0.026	0.000	0.000	0.000	0.000
425	A	425	ASP	-1	-0.829	-0.905	63.662	-0.026	-0.026	0.000	0.000	0.000	0.000
426	A	426	ALA	0	0.011	0.001	61.080	0.001	0.001	0.000	0.000	0.000	0.000
427	A	427	GLU	-1	-0.839	-0.928	59.052	-0.033	-0.033	0.000	0.000	0.000	0.000
428	A	428	LYS	1	0.926	0.969	62.894	0.025	0.025	0.000	0.000	0.000	0.000
429	A	429	ALA	0	0.009	0.013	65.453	0.001	0.001	0.000	0.000	0.000	0.000
430	A	430	VAL	0	0.011	0.002	61.316	0.001	0.001	0.000	0.000	0.000	0.000
431	A	431	THR	0	-0.070	-0.034	64.579	0.000	0.000	0.000	0.000	0.000	0.000
432	A	432	VAL	0	-0.001	0.008	66.602	0.001	0.001	0.000	0.000	0.000	0.000
433	A	433	LEU	0	-0.019	-0.001	64.001	0.001	0.001	0.000	0.000	0.000	0.000
434	A	434	GLY	0	-0.001	-0.015	66.153	0.000	0.000	0.000	0.000	0.000	0.000
435	A	435	GLY	0	-0.077	-0.044	66.793	0.001	0.001	0.000	0.000	0.000	0.000
436	A	436	LEU	0	0.067	0.037	70.054	0.001	0.001	0.000	0.000	0.000	0.000
437	A	437	ALA	0	0.040	0.029	66.940	0.001	0.001	0.000	0.000	0.000	0.000
438	A	438	ALA	0	-0.073	-0.029	68.908	0.001	0.001	0.000	0.000	0.000	0.000
439	A	439	ASP	-1	-0.913	-0.966	70.699	-0.019	-0.019	0.000	0.000	0.000	0.000
440	A	440	LEU	0	-0.017	-0.007	70.890	0.001	0.001	0.000	0.000	0.000	0.000
441	A	441	ALA	0	-0.007	0.007	69.816	0.000	0.000	0.000	0.000	0.000	0.000
442	A	442	LYS	1	0.931	0.957	71.808	0.020	0.020	0.000	0.000	0.000	0.000
443	A	443	ALA	0	-0.053	-0.009	74.969	0.001	0.001	0.000	0.000	0.000	0.000
444	A	444	ALA	0	0.001	-0.016	73.429	0.000	0.000	0.000	0.000	0.000	0.000
445	A	445	GLY	0	-0.093	-0.040	74.731	0.000	0.000	0.000	0.000	0.000	0.000
446	A	446	ALA	0	-0.021	0.008	69.937	0.000	0.000	0.000	0.000	0.000	0.000
447	A	447	ASP	-1	-0.819	-0.920	67.560	-0.021	-0.021	0.000	0.000	0.000	0.000
448	A	448	PRO	0	-0.022	-0.045	68.711	-0.001	-0.001	0.000	0.000	0.000	0.000
449	A	449	GLU	-1	-0.938	-0.967	63.524	-0.024	-0.024	0.000	0.000	0.000	0.000
450	A	450	THR	0	0.035	0.014	60.759	-0.001	-0.001	0.000	0.000	0.000	0.000
451	A	451	PRO	0	0.011	0.023	62.778	-0.001	-0.001	0.000	0.000	0.000	0.000
452	A	452	ARG	1	0.939	0.951	64.363	0.023	0.023	0.000	0.000	0.000	0.000
453	A	453	ALA	0	-0.021	-0.019	59.904	-0.001	-0.001	0.000	0.000	0.000	0.000
454	A	454	ALA	0	0.063	0.044	59.868	-0.001	-0.001	0.000	0.000	0.000	0.000
455	A	455	ALA	0	-0.018	-0.010	60.537	-0.001	-0.001	0.000	0.000	0.000	0.000
456	A	456	ARG	1	0.907	0.949	59.829	0.029	0.029	0.000	0.000	0.000	0.000
457	A	457	ASP	-1	-0.844	-0.898	56.372	-0.036	-0.036	0.000	0.000	0.000	0.000
458	A	458	ARG	1	0.782	0.824	57.776	0.028	0.028	0.000	0.000	0.000	0.000
459	A	459	GLY	0	-0.015	-0.012	59.569	0.000	0.000	0.000	0.000	0.000	0.000
460	A	460	PHE	0	-0.011	-0.036	56.651	0.000	0.000	0.000	0.000	0.000	0.000
461	A	461	GLY	0	0.026	0.031	55.334	-0.001	-0.001	0.000	0.000	0.000	0.000
462	A	462	MET	0	-0.053	-0.043	56.183	-0.001	-0.001	0.000	0.000	0.000	0.000
463	A	463	LEU	0	-0.033	-0.016	58.907	0.000	0.000	0.000	0.000	0.000	0.000
464	A	464	ASP	-1	-0.807	-0.873	52.153	-0.046	-0.046	0.000	0.000	0.000	0.000
465	A	465	GLY	0	0.070	0.028	53.786	0.000	0.000	0.000	0.000	0.000	0.000
466	A	466	PRO	0	-0.035	-0.052	54.803	0.000	0.000	0.000	0.000	0.000	0.000
467	A	467	PHE	0	0.051	0.008	55.742	0.001	0.001	0.000	0.000	0.000	0.000
468	A	468	ARG	1	0.802	0.907	48.414	0.051	0.051	0.000	0.000	0.000	0.000
469	A	469	THR	0	-0.074	-0.031	54.277	0.000	0.000	0.000	0.000	0.000	0.000
470	A	470	TRP	0	-0.019	-0.019	55.812	0.000	0.000	0.000	0.000	0.000	0.000
471	A	471	LEU	0	-0.013	-0.009	53.581	0.001	0.001	0.000	0.000	0.000	0.000
472	A	472	ALA	0	0.043	0.016	53.542	0.000	0.000	0.000	0.000	0.000	0.000
473	A	473	THR	0	-0.109	-0.037	55.335	0.001	0.001	0.000	0.000	0.000	0.000
474	A	474	LEU	0	-0.076	-0.026	58.217	0.001	0.001	0.000	0.000	0.000	0.000
475	A	475	ALA	0	0.078	0.032	57.601	-0.002	-0.002	0.000	0.000	0.000	0.000
476	A	476	PRO	0	0.080	0.038	58.138	0.001	0.001	0.000	0.000	0.000	0.000
477	A	477	GLY	0	-0.023	-0.001	61.335	0.001	0.001	0.000	0.000	0.000	0.000
478	A	478	THR	0	-0.102	-0.036	62.216	0.001	0.001	0.000	0.000	0.000	0.000
479	A	479	ASP	-1	-0.767	-0.906	64.858	-0.025	-0.025	0.000	0.000	0.000	0.000
480	A	480	ALA	0	0.051	0.021	66.683	-0.001	-0.001	0.000	0.000	0.000	0.000
481	A	481	THR	0	-0.031	-0.024	67.824	0.000	0.000	0.000	0.000	0.000	0.000
482	A	482	GLU	-1	-0.893	-0.934	67.192	-0.029	-0.029	0.000	0.000	0.000	0.000
483	A	483	ARG	1	0.944	0.957	62.579	0.032	0.032	0.000	0.000	0.000	0.000
484	A	484	ARG	1	0.883	0.945	66.131	0.027	0.027	0.000	0.000	0.000	0.000
485	A	485	ARG	1	0.944	0.961	67.384	0.023	0.023	0.000	0.000	0.000	0.000
486	A	486	ALA	0	-0.012	0.013	65.881	0.000	0.000	0.000	0.000	0.000	0.000
487	A	487	TRP	0	-0.036	-0.005	60.287	0.000	0.000	0.000	0.000	0.000	0.000
488	A	488	GLN	0	0.067	0.017	65.248	0.001	0.001	0.000	0.000	0.000	0.000
489	A	489	GLN	0	-0.074	-0.042	68.036	0.001	0.001	0.000	0.000	0.000	0.000
490	A	490	LYS	1	0.949	0.988	61.781	0.033	0.033	0.000	0.000	0.000	0.000
491	A	491	ALA	0	0.055	0.025	64.480	0.000	0.000	0.000	0.000	0.000	0.000
492	A	492	HIS	0	0.032	0.013	65.389	0.001	0.001	0.000	0.000	0.000	0.000
493	A	493	ARG	1	0.839	0.922	67.237	0.027	0.027	0.000	0.000	0.000	0.000
494	A	494	ILE	0	0.039	0.016	61.822	0.000	0.000	0.000	0.000	0.000	0.000
495	A	495	ILE	0	0.040	0.012	63.997	0.000	0.000	0.000	0.000	0.000	0.000
496	A	496	SER	0	-0.041	-0.011	66.488	0.001	0.001	0.000	0.000	0.000	0.000
497	A	497	ASP	-1	-0.872	-0.945	66.670	-0.026	-0.026	0.000	0.000	0.000	0.000
498	A	498	LEU	0	-0.020	-0.005	62.183	0.000	0.000	0.000	0.000	0.000	0.000
499	A	499	GLY	0	0.030	0.003	66.179	0.000	0.000	0.000	0.000	0.000	0.000
500	A	500	ARG	1	0.876	0.941	69.352	0.024	0.024	0.000	0.000	0.000	0.000
501	A	501	GLN	0	-0.016	-0.003	64.006	0.000	0.000	0.000	0.000	0.000	0.000
502	A	502	LEU	0	0.000	0.009	65.183	0.000	0.000	0.000	0.000	0.000	0.000
503	A	503	VAL	0	0.030	0.001	68.562	0.001	0.001	0.000	0.000	0.000	0.000
504	A	504	ALA	0	-0.055	-0.026	70.146	0.001	0.001	0.000	0.000	0.000	0.000
505	A	505	GLU	-1	-0.718	-0.810	65.409	-0.026	-0.026	0.000	0.000	0.000	0.000
506	A	506	ALA	0	-0.052	-0.012	69.535	0.000	0.000	0.000	0.000	0.000	0.000
507	A	507	GLY	0	-0.057	-0.034	72.214	0.001	0.001	0.000	0.000	0.000	0.000
508	A	508	GLU	-1	-0.927	-0.966	68.857	-0.023	-0.023	0.000	0.000	0.000	0.000
509	A	509	ALA	0	0.008	0.003	70.763	0.000	0.000	0.000	0.000	0.000	0.000
510	A	510	ALA	0	-0.006	-0.015	72.732	0.001	0.001	0.000	0.000	0.000	0.000
511	A	511	TRP	0	-0.050	-0.023	76.413	0.001	0.001	0.000	0.000	0.000	0.000
512	A	512	ASN	0	-0.072	-0.042	72.996	0.001	0.001	0.000	0.000	0.000	0.000
513	A	513	GLY	0	0.120	0.058	73.731	-0.001	-0.001	0.000	0.000	0.000	0.000
514	A	514	ARG	1	0.832	0.914	74.797	0.016	0.016	0.000	0.000	0.000	0.000
515	A	515	VAL	0	0.020	0.019	77.272	0.000	0.000	0.000	0.000	0.000	0.000
516	A	516	ILE	0	0.035	0.032	80.754	0.000	0.000	0.000	0.000	0.000	0.000
517	A	517	LYS	1	0.928	0.959	83.541	0.013	0.013	0.000	0.000	0.000	0.000
518	A	518	GLY	0	-0.018	-0.002	85.550	0.000	0.000	0.000	0.000	0.000	0.000
519	A	519	LYS	1	1.027	0.994	81.177	0.014	0.014	0.000	0.000	0.000	0.000
520	A	520	ASN	0	0.046	0.022	79.871	0.000	0.000	0.000	0.000	0.000	0.000
521	A	521	THR	0	0.042	0.015	80.867	0.000	0.000	0.000	0.000	0.000	0.000
522	A	522	ASP	-1	-0.848	-0.926	81.885	-0.015	-0.015	0.000	0.000	0.000	0.000
523	A	523	VAL	0	0.018	0.038	76.829	0.000	0.000	0.000	0.000	0.000	0.000
524	A	524	TRP	0	-0.007	0.007	77.583	0.000	0.000	0.000	0.000	0.000	0.000
525	A	525	LEU	0	-0.024	-0.002	80.201	0.000	0.000	0.000	0.000	0.000	0.000
526	A	526	ASN	0	-0.040	-0.046	80.211	0.000	0.000	0.000	0.000	0.000	0.000
527	A	527	ALA	0	0.049	0.040	76.190	0.000	0.000	0.000	0.000	0.000	0.000
528	A	528	SER	0	-0.028	-0.006	77.412	0.000	0.000	0.000	0.000	0.000	0.000
529	A	529	ARG	1	0.928	0.939	79.683	0.015	0.015	0.000	0.000	0.000	0.000
530	A	530	ALA	0	0.003	0.000	75.700	0.000	0.000	0.000	0.000	0.000	0.000
531	A	531	ASP	-1	-0.783	-0.868	75.499	-0.021	-0.021	0.000	0.000	0.000	0.000
532	A	532	LEU	0	-0.044	-0.039	76.578	0.000	0.000	0.000	0.000	0.000	0.000
533	A	533	LYS	1	0.914	0.962	77.162	0.018	0.018	0.000	0.000	0.000	0.000
534	A	534	PHE	0	0.045	0.032	69.749	0.000	0.000	0.000	0.000	0.000	0.000
535	A	535	ARG	1	0.830	0.909	74.446	0.020	0.020	0.000	0.000	0.000	0.000
536	A	536	ALA	0	-0.035	-0.016	75.765	0.000	0.000	0.000	0.000	0.000	0.000
537	A	537	GLU	-1	-0.864	-0.936	73.561	-0.020	-0.020	0.000	0.000	0.000	0.000
538	A	538	LEU	0	-0.004	0.011	69.180	0.000	0.000	0.000	0.000	0.000	0.000
539	A	539	LYS	1	0.904	0.940	72.999	0.020	0.020	0.000	0.000	0.000	0.000
540	A	540	LYS	1	0.865	0.945	75.628	0.020	0.020	0.000	0.000	0.000	0.000
541	A	541	GLU	-1	-0.887	-0.946	70.579	-0.022	-0.022	0.000	0.000	0.000	0.000
542	A	542	LEU	0	-0.061	-0.019	67.836	-0.001	-0.001	0.000	0.000	0.000	0.000
543	A	543	PRO	0	0.008	0.016	71.788	0.000	0.000	0.000	0.000	0.000	0.000
544	A	544	MET	0	-0.079	-0.053	70.947	0.000	0.000	0.000	0.000	0.000	0.000
545	A	545	ALA	0	0.000	0.019	71.373	0.000	0.000	0.000	0.000	0.000	0.000
546	A	546	THR	0	0.001	0.000	73.228	0.000	0.000	0.000	0.000	0.000	0.000
547	A	547	SER	0	-0.059	-0.015	74.097	0.000	0.000	0.000	0.000	0.000	0.000

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