FMO DATABASE

FMODB ID: G5981

Calculation Name: 4A2Q-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4A2Q

Chain ID: A

ChEMBL ID:

UniProt ID: D3TI84

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	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	679
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-15439979.39517
FMO2-HF: Nuclear repulsion	15163212.586237
FMO2-HF: Total energy	-276766.808933
FMO2-MP2: Total energy	-277563.649781

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.
-6.351	-3.729	8.929	-4.309	-7.242	-0.007

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 : 0.019 / 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	ALA	0	0.039	0.002	3.869	-0.519	1.473	-0.014	-1.011	-0.966	0.004
4	A	4	ASP	-1	-0.840	-0.919	2.067	1.109	0.323	7.537	-2.652	-4.099	-0.008
5	A	5	GLU	-1	-0.887	-0.940	2.119	-6.589	-5.312	1.406	-0.621	-2.063	-0.003
6	A	6	LYS	1	0.794	0.905	4.491	1.000	1.139	0.000	-0.025	-0.114	0.000
7	A	7	ARG	1	0.854	0.904	5.766	-1.020	-1.020	0.000	0.000	0.000	0.000
8	A	8	SER	0	-0.016	-0.003	5.978	-0.062	-0.062	0.000	0.000	0.000	0.000
9	A	9	LEU	0	0.037	0.008	8.077	-0.157	-0.157	0.000	0.000	0.000	0.000
10	A	10	GLN	0	0.005	-0.003	10.259	-0.088	-0.088	0.000	0.000	0.000	0.000
11	A	11	CYS	0	-0.086	-0.042	11.074	-0.047	-0.047	0.000	0.000	0.000	0.000
12	A	12	TYR	0	-0.011	-0.002	9.646	-0.077	-0.077	0.000	0.000	0.000	0.000
13	A	13	ARG	1	0.793	0.873	14.081	-0.032	-0.032	0.000	0.000	0.000	0.000
14	A	14	ARG	1	0.828	0.896	16.150	-0.213	-0.213	0.000	0.000	0.000	0.000
15	A	15	TYR	0	-0.061	-0.066	16.284	-0.009	-0.009	0.000	0.000	0.000	0.000
16	A	16	ILE	0	0.021	0.018	13.121	-0.028	-0.028	0.000	0.000	0.000	0.000
17	A	17	GLU	-1	-0.847	-0.930	17.777	-0.007	-0.007	0.000	0.000	0.000	0.000
18	A	18	ARG	1	0.797	0.878	20.642	-0.082	-0.082	0.000	0.000	0.000	0.000
19	A	19	SER	0	-0.033	-0.029	20.800	0.004	0.004	0.000	0.000	0.000	0.000
20	A	20	LEU	0	0.069	0.045	17.557	-0.010	-0.010	0.000	0.000	0.000	0.000
21	A	21	ASN	0	0.029	-0.002	21.241	0.001	0.001	0.000	0.000	0.000	0.000
22	A	22	PRO	0	0.003	0.007	21.291	-0.012	-0.012	0.000	0.000	0.000	0.000
23	A	23	VAL	0	0.048	0.032	22.334	-0.026	-0.026	0.000	0.000	0.000	0.000
24	A	24	TYR	0	-0.061	-0.045	24.218	-0.012	-0.012	0.000	0.000	0.000	0.000
25	A	25	VAL	0	0.011	0.008	18.788	-0.006	-0.006	0.000	0.000	0.000	0.000
26	A	26	LEU	0	-0.048	-0.021	20.738	-0.037	-0.037	0.000	0.000	0.000	0.000
27	A	27	GLY	0	-0.005	0.009	22.545	-0.011	-0.011	0.000	0.000	0.000	0.000
28	A	28	ASN	0	-0.019	-0.006	20.255	0.015	0.015	0.000	0.000	0.000	0.000
29	A	29	MET	0	0.070	0.034	16.519	-0.080	-0.080	0.000	0.000	0.000	0.000
30	A	30	THR	0	-0.080	-0.043	19.501	-0.005	-0.005	0.000	0.000	0.000	0.000
31	A	31	ASP	-1	-0.929	-0.954	18.242	-0.395	-0.395	0.000	0.000	0.000	0.000
32	A	32	TRP	0	-0.047	-0.018	14.057	-0.015	-0.015	0.000	0.000	0.000	0.000
33	A	33	LEU	0	-0.005	0.003	17.605	0.011	0.011	0.000	0.000	0.000	0.000
34	A	34	PRO	0	0.028	0.019	20.421	0.017	0.017	0.000	0.000	0.000	0.000
35	A	35	ASP	-1	-0.821	-0.918	23.787	-0.207	-0.207	0.000	0.000	0.000	0.000
36	A	36	GLU	-1	-0.867	-0.923	27.101	-0.157	-0.157	0.000	0.000	0.000	0.000
37	A	37	LEU	0	0.052	0.031	20.581	0.013	0.013	0.000	0.000	0.000	0.000
38	A	38	ARG	1	0.849	0.923	22.881	0.266	0.266	0.000	0.000	0.000	0.000
39	A	39	GLU	-1	-0.860	-0.927	25.205	-0.109	-0.109	0.000	0.000	0.000	0.000
40	A	40	ARG	1	0.838	0.893	24.520	0.169	0.169	0.000	0.000	0.000	0.000
41	A	41	ILE	0	-0.022	-0.020	21.654	0.011	0.011	0.000	0.000	0.000	0.000
42	A	42	ARG	1	0.919	0.949	25.926	0.164	0.164	0.000	0.000	0.000	0.000
43	A	43	LYS	1	0.915	0.966	28.657	0.101	0.101	0.000	0.000	0.000	0.000
44	A	44	GLU	-1	-0.894	-0.935	26.768	-0.059	-0.059	0.000	0.000	0.000	0.000
45	A	45	GLU	-1	-0.907	-0.944	27.590	-0.077	-0.077	0.000	0.000	0.000	0.000
46	A	46	GLU	-1	-0.932	-0.974	29.049	-0.067	-0.067	0.000	0.000	0.000	0.000
47	A	47	ARG	1	0.785	0.899	30.667	0.081	0.081	0.000	0.000	0.000	0.000
48	A	48	GLY	0	0.061	0.013	30.042	0.010	0.010	0.000	0.000	0.000	0.000
49	A	49	VAL	0	0.024	0.038	25.662	-0.007	-0.007	0.000	0.000	0.000	0.000
50	A	50	SER	0	-0.027	-0.022	24.814	-0.007	-0.007	0.000	0.000	0.000	0.000
51	A	51	GLY	0	0.041	0.044	24.035	-0.002	-0.002	0.000	0.000	0.000	0.000
52	A	52	ALA	0	0.053	0.033	24.165	-0.010	-0.010	0.000	0.000	0.000	0.000
53	A	53	ALA	0	-0.023	-0.019	20.888	-0.022	-0.022	0.000	0.000	0.000	0.000
54	A	54	ALA	0	0.020	0.019	20.035	-0.019	-0.019	0.000	0.000	0.000	0.000
55	A	55	LEU	0	0.004	0.008	19.922	-0.018	-0.018	0.000	0.000	0.000	0.000
56	A	56	PHE	0	0.041	-0.010	16.458	-0.032	-0.032	0.000	0.000	0.000	0.000
57	A	57	LEU	0	0.002	-0.003	13.930	-0.054	-0.054	0.000	0.000	0.000	0.000
58	A	58	ASP	-1	-0.830	-0.898	15.775	-0.119	-0.119	0.000	0.000	0.000	0.000
59	A	59	ALA	0	-0.086	-0.035	17.662	-0.021	-0.021	0.000	0.000	0.000	0.000
60	A	60	VAL	0	-0.002	-0.010	12.521	-0.059	-0.059	0.000	0.000	0.000	0.000
61	A	61	LEU	0	-0.031	-0.007	11.104	-0.134	-0.134	0.000	0.000	0.000	0.000
62	A	62	GLN	0	-0.091	-0.034	12.718	-0.012	-0.012	0.000	0.000	0.000	0.000
63	A	63	LEU	0	-0.011	0.014	13.399	0.015	0.015	0.000	0.000	0.000	0.000
64	A	64	GLU	-1	-0.857	-0.938	10.151	-1.080	-1.080	0.000	0.000	0.000	0.000
65	A	65	ALA	0	-0.033	0.006	12.229	-0.037	-0.037	0.000	0.000	0.000	0.000
66	A	66	ARG	1	0.960	0.942	10.315	0.468	0.468	0.000	0.000	0.000	0.000
67	A	67	GLY	0	0.030	0.017	9.004	0.140	0.140	0.000	0.000	0.000	0.000
68	A	68	TRP	0	0.089	0.056	8.650	0.111	0.111	0.000	0.000	0.000	0.000
69	A	69	PHE	0	0.004	0.006	6.439	0.148	0.148	0.000	0.000	0.000	0.000
70	A	70	ARG	1	0.778	0.853	8.959	0.894	0.894	0.000	0.000	0.000	0.000
71	A	71	GLY	0	0.068	0.028	10.356	0.206	0.206	0.000	0.000	0.000	0.000
72	A	72	MET	0	-0.019	-0.016	12.167	0.150	0.150	0.000	0.000	0.000	0.000
73	A	73	LEU	0	-0.025	0.006	9.289	0.111	0.111	0.000	0.000	0.000	0.000
74	A	74	ASP	-1	-0.835	-0.922	13.475	-0.503	-0.503	0.000	0.000	0.000	0.000
75	A	75	ALA	0	-0.029	0.000	16.043	0.064	0.064	0.000	0.000	0.000	0.000
76	A	76	MET	0	-0.066	-0.044	14.532	0.048	0.048	0.000	0.000	0.000	0.000
77	A	77	LEU	0	0.003	-0.010	15.584	0.046	0.046	0.000	0.000	0.000	0.000
78	A	78	ALA	0	-0.064	-0.015	18.926	0.029	0.029	0.000	0.000	0.000	0.000
79	A	79	ALA	0	-0.032	-0.020	21.321	0.023	0.023	0.000	0.000	0.000	0.000
80	A	80	GLY	0	0.086	0.048	21.918	0.020	0.020	0.000	0.000	0.000	0.000
81	A	81	TYR	0	-0.013	-0.001	19.293	0.013	0.013	0.000	0.000	0.000	0.000
82	A	82	THR	0	-0.013	-0.026	18.477	-0.017	-0.017	0.000	0.000	0.000	0.000
83	A	83	GLY	0	-0.011	0.008	18.369	0.017	0.017	0.000	0.000	0.000	0.000
84	A	84	LEU	0	-0.024	-0.038	16.071	0.019	0.019	0.000	0.000	0.000	0.000
85	A	85	ALA	0	-0.012	0.013	14.151	0.018	0.018	0.000	0.000	0.000	0.000
86	A	86	GLU	-1	-0.782	-0.876	12.968	0.098	0.098	0.000	0.000	0.000	0.000
87	A	87	ALA	0	-0.021	-0.011	13.161	0.076	0.076	0.000	0.000	0.000	0.000
88	A	88	ILE	0	-0.036	-0.030	9.062	0.117	0.117	0.000	0.000	0.000	0.000
89	A	89	GLU	-1	-0.846	-0.896	8.683	-0.268	-0.268	0.000	0.000	0.000	0.000
90	A	90	ASN	0	-0.088	-0.051	8.893	0.125	0.125	0.000	0.000	0.000	0.000
91	A	91	TRP	0	-0.024	-0.008	4.957	0.195	0.195	0.000	0.000	0.000	0.000
92	A	92	ASP	-1	-0.777	-0.860	9.513	0.358	0.358	0.000	0.000	0.000	0.000
93	A	93	PHE	0	0.010	-0.002	11.182	-0.106	-0.106	0.000	0.000	0.000	0.000
94	A	94	SER	0	-0.080	-0.057	15.772	-0.067	-0.067	0.000	0.000	0.000	0.000
95	A	95	LYS	1	0.809	0.882	18.571	-0.143	-0.143	0.000	0.000	0.000	0.000
96	A	96	LEU	0	0.035	0.012	17.254	-0.020	-0.020	0.000	0.000	0.000	0.000
97	A	97	GLU	-1	-0.767	-0.832	19.900	0.168	0.168	0.000	0.000	0.000	0.000
98	A	98	LYS	1	0.832	0.911	21.640	-0.154	-0.154	0.000	0.000	0.000	0.000
99	A	99	LEU	0	-0.001	0.015	23.583	-0.011	-0.011	0.000	0.000	0.000	0.000
100	A	100	GLU	-1	-0.813	-0.888	24.054	0.080	0.080	0.000	0.000	0.000	0.000
101	A	101	LEU	0	0.009	0.005	26.462	-0.005	-0.005	0.000	0.000	0.000	0.000
102	A	102	HIS	0	0.049	0.011	28.585	-0.012	-0.012	0.000	0.000	0.000	0.000
103	A	103	ARG	1	0.808	0.899	23.976	-0.064	-0.064	0.000	0.000	0.000	0.000
104	A	104	GLN	0	-0.022	-0.009	29.646	-0.005	-0.005	0.000	0.000	0.000	0.000
105	A	105	LEU	0	-0.015	0.022	32.082	-0.003	-0.003	0.000	0.000	0.000	0.000
106	A	106	LEU	0	0.033	0.016	33.676	-0.003	-0.003	0.000	0.000	0.000	0.000
107	A	107	LYS	1	0.999	0.984	30.416	-0.021	-0.021	0.000	0.000	0.000	0.000
108	A	108	ARG	1	0.788	0.880	36.067	-0.043	-0.043	0.000	0.000	0.000	0.000
109	A	109	ILE	0	0.017	0.002	38.535	-0.002	-0.002	0.000	0.000	0.000	0.000
110	A	110	GLU	-1	-0.819	-0.874	38.203	0.001	0.001	0.000	0.000	0.000	0.000
111	A	111	ALA	0	0.026	0.012	40.546	-0.002	-0.002	0.000	0.000	0.000	0.000
112	A	112	THR	0	-0.082	-0.064	43.329	-0.001	-0.001	0.000	0.000	0.000	0.000
113	A	113	MET	0	-0.066	-0.034	38.598	0.000	0.000	0.000	0.000	0.000	0.000
114	A	114	LEU	0	-0.010	0.014	43.229	-0.002	-0.002	0.000	0.000	0.000	0.000
115	A	115	GLU	-1	-0.784	-0.902	45.216	-0.004	-0.004	0.000	0.000	0.000	0.000
116	A	116	VAL	0	-0.074	-0.033	42.249	0.000	0.000	0.000	0.000	0.000	0.000
117	A	117	ASP	-1	-0.763	-0.883	44.202	-0.017	-0.017	0.000	0.000	0.000	0.000
118	A	118	PRO	0	0.019	0.029	40.230	0.000	0.000	0.000	0.000	0.000	0.000
119	A	119	VAL	0	-0.011	-0.004	40.758	-0.001	-0.001	0.000	0.000	0.000	0.000
120	A	120	ALA	0	-0.037	-0.027	42.114	-0.001	-0.001	0.000	0.000	0.000	0.000
121	A	121	LEU	0	-0.009	0.002	38.568	0.001	0.001	0.000	0.000	0.000	0.000
122	A	122	ILE	0	0.041	-0.002	35.954	0.001	0.001	0.000	0.000	0.000	0.000
123	A	123	PRO	0	0.008	0.006	36.447	-0.001	-0.001	0.000	0.000	0.000	0.000
124	A	124	TYR	0	-0.033	-0.015	37.253	0.000	0.000	0.000	0.000	0.000	0.000
125	A	125	ILE	0	-0.009	-0.008	33.507	0.003	0.003	0.000	0.000	0.000	0.000
126	A	126	SER	0	0.007	0.016	32.583	-0.002	-0.002	0.000	0.000	0.000	0.000
127	A	127	THR	0	-0.027	-0.011	28.206	-0.003	-0.003	0.000	0.000	0.000	0.000
128	A	128	CYS	0	-0.049	-0.025	28.169	0.000	0.000	0.000	0.000	0.000	0.000
129	A	129	LEU	0	-0.024	0.008	27.862	0.002	0.002	0.000	0.000	0.000	0.000
130	A	130	ILE	0	-0.021	-0.011	23.995	-0.003	-0.003	0.000	0.000	0.000	0.000
131	A	131	ASP	-1	-0.849	-0.925	27.927	-0.091	-0.091	0.000	0.000	0.000	0.000
132	A	132	ARG	1	0.958	0.964	27.669	0.122	0.122	0.000	0.000	0.000	0.000
133	A	133	GLU	-1	-0.806	-0.890	28.490	-0.045	-0.045	0.000	0.000	0.000	0.000
134	A	134	CYS	0	-0.055	-0.026	31.850	0.009	0.009	0.000	0.000	0.000	0.000
135	A	135	GLU	-1	-0.919	-0.973	33.720	-0.072	-0.072	0.000	0.000	0.000	0.000
136	A	136	GLU	-1	-0.866	-0.925	33.153	-0.052	-0.052	0.000	0.000	0.000	0.000
137	A	137	ILE	0	-0.013	-0.002	34.182	0.005	0.005	0.000	0.000	0.000	0.000
138	A	138	GLN	0	-0.031	-0.021	37.821	0.006	0.006	0.000	0.000	0.000	0.000
139	A	139	GLN	0	0.010	0.012	38.660	-0.001	-0.001	0.000	0.000	0.000	0.000
140	A	140	ILE	0	-0.033	-0.022	37.953	0.002	0.002	0.000	0.000	0.000	0.000
141	A	141	SER	0	-0.027	-0.034	41.566	0.004	0.004	0.000	0.000	0.000	0.000
142	A	142	GLU	-1	-0.974	-0.965	43.480	-0.032	-0.032	0.000	0.000	0.000	0.000
143	A	143	ASN	0	-0.075	-0.048	43.877	-0.001	-0.001	0.000	0.000	0.000	0.000
144	A	144	ARG	1	0.923	0.984	42.932	0.027	0.027	0.000	0.000	0.000	0.000
145	A	145	SER	0	-0.012	-0.038	45.291	0.002	0.002	0.000	0.000	0.000	0.000
146	A	146	LYS	1	0.903	0.945	44.775	0.017	0.017	0.000	0.000	0.000	0.000
147	A	147	ALA	0	0.053	0.032	44.117	0.000	0.000	0.000	0.000	0.000	0.000
148	A	148	ALA	0	0.028	0.015	42.591	0.000	0.000	0.000	0.000	0.000	0.000
149	A	149	GLY	0	0.050	0.028	40.373	-0.002	-0.002	0.000	0.000	0.000	0.000
150	A	150	ILE	0	-0.021	-0.005	39.134	-0.001	-0.001	0.000	0.000	0.000	0.000
151	A	151	THR	0	0.000	-0.030	38.640	0.003	0.003	0.000	0.000	0.000	0.000
152	A	152	LYS	1	0.856	0.934	32.203	0.045	0.045	0.000	0.000	0.000	0.000
153	A	153	LEU	0	0.007	0.002	34.577	-0.001	-0.001	0.000	0.000	0.000	0.000
154	A	154	ILE	0	-0.041	-0.030	33.806	0.002	0.002	0.000	0.000	0.000	0.000
155	A	155	GLU	-1	-0.892	-0.927	31.905	-0.025	-0.025	0.000	0.000	0.000	0.000
156	A	156	CYS	0	-0.019	-0.013	30.053	0.001	0.001	0.000	0.000	0.000	0.000
157	A	157	LEU	0	0.001	0.000	29.060	0.001	0.001	0.000	0.000	0.000	0.000
158	A	158	CYS	0	-0.093	-0.046	29.066	0.010	0.010	0.000	0.000	0.000	0.000
159	A	159	ARG	1	0.814	0.906	23.467	0.044	0.044	0.000	0.000	0.000	0.000
160	A	160	SER	0	-0.022	0.000	24.658	-0.003	-0.003	0.000	0.000	0.000	0.000
161	A	161	ASP	-1	-0.813	-0.911	20.520	-0.020	-0.020	0.000	0.000	0.000	0.000
162	A	162	LYS	1	0.919	0.956	21.999	0.047	0.047	0.000	0.000	0.000	0.000
163	A	163	GLU	-1	-0.816	-0.915	23.153	0.109	0.109	0.000	0.000	0.000	0.000
164	A	164	HIS	0	0.034	0.004	25.157	-0.003	-0.003	0.000	0.000	0.000	0.000
165	A	165	TRP	0	0.076	0.035	27.216	-0.003	-0.003	0.000	0.000	0.000	0.000
166	A	166	PRO	0	0.023	0.036	28.966	-0.004	-0.004	0.000	0.000	0.000	0.000
167	A	167	LYS	1	0.901	0.924	31.681	-0.038	-0.038	0.000	0.000	0.000	0.000
168	A	168	SER	0	0.045	0.017	31.864	-0.003	-0.003	0.000	0.000	0.000	0.000
169	A	169	LEU	0	0.013	0.014	34.271	-0.004	-0.004	0.000	0.000	0.000	0.000
170	A	170	GLN	0	-0.019	-0.001	36.120	0.001	0.001	0.000	0.000	0.000	0.000
171	A	171	LEU	0	0.042	0.026	37.400	-0.002	-0.002	0.000	0.000	0.000	0.000
172	A	172	ALA	0	0.004	0.014	37.546	-0.002	-0.002	0.000	0.000	0.000	0.000
173	A	173	LEU	0	-0.002	-0.024	39.518	-0.002	-0.002	0.000	0.000	0.000	0.000
174	A	174	ASP	-1	-0.866	-0.906	41.909	0.014	0.014	0.000	0.000	0.000	0.000
175	A	175	THR	0	-0.086	-0.046	41.973	-0.001	-0.001	0.000	0.000	0.000	0.000
176	A	176	THR	0	-0.057	-0.036	42.966	-0.002	-0.002	0.000	0.000	0.000	0.000
177	A	177	GLY	0	0.030	0.032	45.690	-0.001	-0.001	0.000	0.000	0.000	0.000
178	A	178	TYR	0	0.009	0.000	44.772	0.000	0.000	0.000	0.000	0.000	0.000
179	A	179	TYR	0	-0.017	-0.025	45.659	0.001	0.001	0.000	0.000	0.000	0.000
180	A	180	ARG	1	0.823	0.924	47.381	-0.006	-0.006	0.000	0.000	0.000	0.000
181	A	181	ALA	0	0.069	0.021	42.991	0.002	0.002	0.000	0.000	0.000	0.000
182	A	182	SER	0	-0.022	-0.049	41.933	0.003	0.003	0.000	0.000	0.000	0.000
183	A	183	GLU	-1	-0.887	-0.916	42.079	0.023	0.023	0.000	0.000	0.000	0.000
184	A	184	LEU	0	-0.024	-0.019	42.233	0.003	0.003	0.000	0.000	0.000	0.000
185	A	185	TRP	0	-0.025	0.015	33.575	0.003	0.003	0.000	0.000	0.000	0.000
186	A	186	ASP	-1	-0.834	-0.902	36.439	0.038	0.038	0.000	0.000	0.000	0.000
187	A	245	LYS	1	0.880	0.914	65.546	-0.012	-0.012	0.000	0.000	0.000	0.000
188	A	246	ALA	0	-0.040	-0.005	70.793	0.000	0.000	0.000	0.000	0.000	0.000
189	A	247	ARG	1	0.882	0.950	69.976	-0.008	-0.008	0.000	0.000	0.000	0.000
190	A	248	SER	0	0.037	0.008	74.466	0.001	0.001	0.000	0.000	0.000	0.000
191	A	249	TYR	0	-0.004	-0.028	71.079	0.000	0.000	0.000	0.000	0.000	0.000
192	A	250	GLN	0	-0.035	-0.009	69.162	0.000	0.000	0.000	0.000	0.000	0.000
193	A	251	ILE	0	0.049	0.019	73.496	0.001	0.001	0.000	0.000	0.000	0.000
194	A	252	GLU	-1	-0.765	-0.867	75.205	0.009	0.009	0.000	0.000	0.000	0.000
195	A	253	LEU	0	-0.046	-0.020	72.724	0.000	0.000	0.000	0.000	0.000	0.000
196	A	254	ALA	0	0.041	0.015	71.886	0.000	0.000	0.000	0.000	0.000	0.000
197	A	255	GLN	0	0.008	0.007	73.499	0.001	0.001	0.000	0.000	0.000	0.000
198	A	256	PRO	0	0.014	0.014	75.847	0.000	0.000	0.000	0.000	0.000	0.000
199	A	257	ALA	0	0.039	0.010	71.257	0.000	0.000	0.000	0.000	0.000	0.000
200	A	258	ILE	0	-0.013	0.008	72.447	0.001	0.001	0.000	0.000	0.000	0.000
201	A	259	ASN	0	-0.099	-0.057	73.994	0.000	0.000	0.000	0.000	0.000	0.000
202	A	260	GLY	0	0.004	0.012	73.527	0.000	0.000	0.000	0.000	0.000	0.000
203	A	261	LYS	1	0.814	0.902	74.493	-0.012	-0.012	0.000	0.000	0.000	0.000
204	A	262	ASN	0	0.041	0.024	72.059	0.000	0.000	0.000	0.000	0.000	0.000
205	A	263	ALA	0	-0.007	0.010	72.097	-0.001	-0.001	0.000	0.000	0.000	0.000
206	A	264	LEU	0	0.022	0.016	71.069	0.001	0.001	0.000	0.000	0.000	0.000
207	A	265	ILE	0	-0.010	-0.010	70.354	-0.001	-0.001	0.000	0.000	0.000	0.000
208	A	266	CYS	0	-0.034	-0.007	71.039	0.000	0.000	0.000	0.000	0.000	0.000
209	A	267	ALA	0	0.027	0.019	71.548	-0.001	-0.001	0.000	0.000	0.000	0.000
210	A	268	PRO	0	0.052	0.031	70.821	0.001	0.001	0.000	0.000	0.000	0.000
211	A	269	THR	0	0.011	-0.017	65.215	0.000	0.000	0.000	0.000	0.000	0.000
212	A	270	GLY	0	0.079	0.046	66.625	0.000	0.000	0.000	0.000	0.000	0.000
213	A	271	SER	0	-0.056	-0.032	67.601	0.000	0.000	0.000	0.000	0.000	0.000
214	A	272	GLY	0	0.046	0.030	66.139	0.000	0.000	0.000	0.000	0.000	0.000
215	A	273	LYS	1	0.939	0.975	64.728	-0.015	-0.015	0.000	0.000	0.000	0.000
216	A	274	THR	0	0.049	0.006	60.760	0.000	0.000	0.000	0.000	0.000	0.000
217	A	275	PHE	0	0.005	0.022	63.916	0.000	0.000	0.000	0.000	0.000	0.000
218	A	276	VAL	0	0.037	0.015	65.415	0.000	0.000	0.000	0.000	0.000	0.000
219	A	277	SER	0	-0.037	-0.025	63.847	0.000	0.000	0.000	0.000	0.000	0.000
220	A	278	ILE	0	0.042	0.032	61.530	0.000	0.000	0.000	0.000	0.000	0.000
221	A	279	LEU	0	0.007	-0.002	64.426	0.000	0.000	0.000	0.000	0.000	0.000
222	A	280	ILE	0	-0.032	0.002	67.777	0.000	0.000	0.000	0.000	0.000	0.000
223	A	281	CYS	0	-0.046	-0.023	63.544	0.000	0.000	0.000	0.000	0.000	0.000
224	A	282	GLU	-1	-0.790	-0.881	64.967	0.014	0.014	0.000	0.000	0.000	0.000
225	A	283	HIS	0	-0.006	-0.003	66.407	0.000	0.000	0.000	0.000	0.000	0.000
226	A	284	HIS	0	0.000	0.031	66.111	0.001	0.001	0.000	0.000	0.000	0.000
227	A	285	PHE	0	0.010	-0.011	60.759	0.000	0.000	0.000	0.000	0.000	0.000
228	A	286	GLN	0	-0.041	-0.012	66.578	0.000	0.000	0.000	0.000	0.000	0.000
229	A	287	ASN	0	-0.060	-0.035	69.383	-0.001	-0.001	0.000	0.000	0.000	0.000
230	A	288	MET	0	-0.028	0.024	66.543	0.000	0.000	0.000	0.000	0.000	0.000
231	A	289	PRO	0	0.000	0.008	69.916	0.000	0.000	0.000	0.000	0.000	0.000
232	A	290	ALA	0	-0.034	-0.034	70.099	0.001	0.001	0.000	0.000	0.000	0.000
233	A	291	GLY	0	0.048	0.028	67.934	0.000	0.000	0.000	0.000	0.000	0.000
234	A	292	ARG	1	0.838	0.909	66.103	-0.019	-0.019	0.000	0.000	0.000	0.000
235	A	293	LYS	1	1.012	1.004	59.053	-0.026	-0.026	0.000	0.000	0.000	0.000
236	A	294	ALA	0	-0.004	-0.001	63.790	0.000	0.000	0.000	0.000	0.000	0.000
237	A	295	LYS	1	0.887	0.954	56.409	-0.028	-0.028	0.000	0.000	0.000	0.000
238	A	296	VAL	0	0.001	-0.001	59.688	-0.001	-0.001	0.000	0.000	0.000	0.000
239	A	297	VAL	0	0.023	0.022	57.116	0.001	0.001	0.000	0.000	0.000	0.000
240	A	298	PHE	0	-0.026	-0.003	57.871	-0.001	-0.001	0.000	0.000	0.000	0.000
241	A	299	LEU	0	0.022	0.006	57.305	0.001	0.001	0.000	0.000	0.000	0.000
242	A	300	ALA	0	0.018	0.002	56.043	-0.001	-0.001	0.000	0.000	0.000	0.000
243	A	301	THR	0	-0.014	-0.008	56.317	0.001	0.001	0.000	0.000	0.000	0.000
244	A	302	LYS	1	0.914	0.950	54.932	-0.017	-0.017	0.000	0.000	0.000	0.000
245	A	303	VAL	0	0.105	0.040	48.502	-0.001	-0.001	0.000	0.000	0.000	0.000
246	A	304	PRO	0	0.048	0.025	51.283	0.000	0.000	0.000	0.000	0.000	0.000
247	A	305	VAL	0	-0.027	-0.013	52.254	-0.001	-0.001	0.000	0.000	0.000	0.000
248	A	306	TYR	0	0.011	0.000	47.926	-0.001	-0.001	0.000	0.000	0.000	0.000
249	A	307	GLU	-1	-0.791	-0.885	47.589	0.031	0.031	0.000	0.000	0.000	0.000
250	A	308	GLN	0	-0.038	-0.016	51.336	0.000	0.000	0.000	0.000	0.000	0.000
251	A	309	GLN	0	0.041	0.030	53.798	-0.001	-0.001	0.000	0.000	0.000	0.000
252	A	310	LYS	1	0.880	0.943	46.121	-0.033	-0.033	0.000	0.000	0.000	0.000
253	A	311	ASN	0	-0.006	-0.011	48.832	0.001	0.001	0.000	0.000	0.000	0.000
254	A	312	VAL	0	-0.026	-0.003	52.303	-0.001	-0.001	0.000	0.000	0.000	0.000
255	A	313	PHE	0	-0.006	-0.023	56.005	-0.001	-0.001	0.000	0.000	0.000	0.000
256	A	314	LYS	1	0.808	0.903	48.206	-0.029	-0.029	0.000	0.000	0.000	0.000
257	A	315	HIS	0	0.029	0.032	52.721	-0.002	-0.002	0.000	0.000	0.000	0.000
258	A	316	HIS	0	-0.077	-0.041	54.747	-0.001	-0.001	0.000	0.000	0.000	0.000
259	A	317	PHE	0	0.016	-0.016	57.467	-0.001	-0.001	0.000	0.000	0.000	0.000
260	A	318	GLU	-1	-0.814	-0.888	50.563	0.026	0.026	0.000	0.000	0.000	0.000
261	A	319	ARG	1	0.815	0.900	55.092	-0.015	-0.015	0.000	0.000	0.000	0.000
262	A	320	GLN	0	-0.100	-0.058	56.752	0.000	0.000	0.000	0.000	0.000	0.000
263	A	321	GLY	0	-0.006	0.004	57.104	0.000	0.000	0.000	0.000	0.000	0.000
264	A	322	TYR	0	-0.055	-0.006	56.771	0.001	0.001	0.000	0.000	0.000	0.000
265	A	323	SER	0	-0.035	-0.012	52.151	0.000	0.000	0.000	0.000	0.000	0.000
266	A	324	VAL	0	0.022	-0.007	52.609	0.000	0.000	0.000	0.000	0.000	0.000
267	A	325	GLN	0	0.030	0.018	47.869	0.002	0.002	0.000	0.000	0.000	0.000
268	A	326	GLY	0	0.010	-0.012	48.945	-0.001	-0.001	0.000	0.000	0.000	0.000
269	A	327	ILE	0	0.003	0.022	47.453	0.001	0.001	0.000	0.000	0.000	0.000
270	A	328	SER	0	0.012	-0.046	47.246	-0.002	-0.002	0.000	0.000	0.000	0.000
271	A	329	GLY	0	-0.006	-0.005	46.427	0.002	0.002	0.000	0.000	0.000	0.000
272	A	330	GLU	-1	-0.887	-0.947	41.124	0.046	0.046	0.000	0.000	0.000	0.000
273	A	331	ASN	0	-0.035	-0.004	42.398	0.000	0.000	0.000	0.000	0.000	0.000
274	A	332	PHE	0	0.056	0.003	40.576	0.001	0.001	0.000	0.000	0.000	0.000
275	A	333	SER	0	0.003	0.003	41.373	-0.001	-0.001	0.000	0.000	0.000	0.000
276	A	334	ASN	0	-0.030	0.000	37.772	-0.001	-0.001	0.000	0.000	0.000	0.000
277	A	335	VAL	0	-0.029	-0.015	40.091	0.002	0.002	0.000	0.000	0.000	0.000
278	A	336	SER	0	0.000	0.007	42.697	-0.002	-0.002	0.000	0.000	0.000	0.000
279	A	337	VAL	0	0.059	0.005	46.285	-0.001	-0.001	0.000	0.000	0.000	0.000
280	A	338	GLU	-1	-0.834	-0.904	49.718	0.040	0.040	0.000	0.000	0.000	0.000
281	A	339	LYS	1	0.898	0.942	46.917	-0.046	-0.046	0.000	0.000	0.000	0.000
282	A	340	VAL	0	0.023	0.030	47.110	-0.002	-0.002	0.000	0.000	0.000	0.000
283	A	341	ILE	0	-0.015	-0.008	49.757	-0.002	-0.002	0.000	0.000	0.000	0.000
284	A	342	GLU	-1	-0.983	-1.000	52.809	0.032	0.032	0.000	0.000	0.000	0.000
285	A	343	ASP	-1	-0.901	-0.948	49.405	0.036	0.036	0.000	0.000	0.000	0.000
286	A	344	SER	0	-0.089	-0.046	51.683	-0.001	-0.001	0.000	0.000	0.000	0.000
287	A	345	ASP	-1	-0.853	-0.921	53.891	0.024	0.024	0.000	0.000	0.000	0.000
288	A	346	ILE	0	-0.048	-0.030	56.120	-0.001	-0.001	0.000	0.000	0.000	0.000
289	A	347	ILE	0	0.009	0.000	52.479	0.001	0.001	0.000	0.000	0.000	0.000
290	A	348	VAL	0	-0.047	-0.006	53.415	-0.001	-0.001	0.000	0.000	0.000	0.000
291	A	349	VAL	0	0.023	0.001	52.630	0.002	0.002	0.000	0.000	0.000	0.000
292	A	350	THR	0	0.025	0.013	52.085	-0.001	-0.001	0.000	0.000	0.000	0.000
293	A	351	PRO	0	-0.003	-0.005	53.975	0.001	0.001	0.000	0.000	0.000	0.000
294	A	352	GLN	0	0.020	-0.016	53.067	-0.001	-0.001	0.000	0.000	0.000	0.000
295	A	353	ILE	0	0.004	0.049	49.742	0.001	0.001	0.000	0.000	0.000	0.000
296	A	354	LEU	0	0.022	0.028	52.343	0.001	0.001	0.000	0.000	0.000	0.000
297	A	355	VAL	0	0.021	-0.002	55.222	0.000	0.000	0.000	0.000	0.000	0.000
298	A	356	ASN	0	0.024	0.021	50.402	-0.001	-0.001	0.000	0.000	0.000	0.000
299	A	357	SER	0	-0.026	-0.017	51.211	0.000	0.000	0.000	0.000	0.000	0.000
300	A	358	PHE	0	-0.032	-0.031	52.826	0.000	0.000	0.000	0.000	0.000	0.000
301	A	359	GLU	-1	-1.020	-0.998	55.696	0.033	0.033	0.000	0.000	0.000	0.000
302	A	360	ASP	-1	-0.862	-0.933	49.627	0.043	0.043	0.000	0.000	0.000	0.000
303	A	361	GLY	0	0.008	0.017	52.551	0.001	0.001	0.000	0.000	0.000	0.000
304	A	362	THR	0	-0.141	-0.082	50.453	0.000	0.000	0.000	0.000	0.000	0.000
305	A	363	LEU	0	0.004	0.003	52.650	-0.001	-0.001	0.000	0.000	0.000	0.000
306	A	364	THR	0	0.008	0.001	56.130	-0.001	-0.001	0.000	0.000	0.000	0.000
307	A	365	SER	0	-0.001	-0.015	59.703	-0.001	-0.001	0.000	0.000	0.000	0.000
308	A	366	LEU	0	-0.045	-0.020	60.733	0.001	0.001	0.000	0.000	0.000	0.000
309	A	367	SER	0	-0.044	-0.048	62.637	0.000	0.000	0.000	0.000	0.000	0.000
310	A	368	ILE	0	-0.026	0.012	57.206	0.000	0.000	0.000	0.000	0.000	0.000
311	A	369	PHE	0	-0.020	-0.006	57.325	0.000	0.000	0.000	0.000	0.000	0.000
312	A	370	THR	0	0.029	-0.003	62.277	0.000	0.000	0.000	0.000	0.000	0.000
313	A	371	LEU	0	-0.049	-0.009	63.919	-0.001	-0.001	0.000	0.000	0.000	0.000
314	A	372	MET	0	-0.017	0.005	61.001	0.001	0.001	0.000	0.000	0.000	0.000
315	A	373	ILE	0	-0.001	-0.013	62.441	-0.001	-0.001	0.000	0.000	0.000	0.000
316	A	374	PHE	0	0.035	0.013	62.037	0.001	0.001	0.000	0.000	0.000	0.000
317	A	375	ASP	-1	-0.796	-0.928	60.854	0.016	0.016	0.000	0.000	0.000	0.000
318	A	376	GLU	-1	-0.995	-0.984	62.027	0.016	0.016	0.000	0.000	0.000	0.000
319	A	377	CYS	0	0.036	0.024	64.480	0.000	0.000	0.000	0.000	0.000	0.000
320	A	378	HIS	0	0.042	0.044	65.656	0.000	0.000	0.000	0.000	0.000	0.000
321	A	379	ASN	0	-0.083	-0.045	63.547	0.000	0.000	0.000	0.000	0.000	0.000
322	A	380	THR	0	-0.012	-0.005	65.489	0.001	0.001	0.000	0.000	0.000	0.000
323	A	381	THR	0	-0.009	-0.011	66.365	-0.001	-0.001	0.000	0.000	0.000	0.000
324	A	382	GLY	0	0.025	0.016	66.109	0.001	0.001	0.000	0.000	0.000	0.000
325	A	383	ASN	0	0.055	0.012	62.100	0.000	0.000	0.000	0.000	0.000	0.000
326	A	384	HIS	0	-0.020	0.019	60.205	0.001	0.001	0.000	0.000	0.000	0.000
327	A	385	PRO	0	0.074	0.025	57.562	0.000	0.000	0.000	0.000	0.000	0.000
328	A	386	TYR	0	-0.053	-0.046	59.780	0.000	0.000	0.000	0.000	0.000	0.000
329	A	387	ASN	0	0.042	0.017	62.731	-0.001	-0.001	0.000	0.000	0.000	0.000
330	A	388	VAL	0	0.039	0.041	60.479	0.000	0.000	0.000	0.000	0.000	0.000
331	A	389	LEU	0	-0.056	-0.040	58.608	0.000	0.000	0.000	0.000	0.000	0.000
332	A	390	MET	0	-0.012	-0.006	62.605	0.000	0.000	0.000	0.000	0.000	0.000
333	A	391	THR	0	-0.007	-0.007	66.194	-0.001	-0.001	0.000	0.000	0.000	0.000
334	A	392	ARG	1	0.978	1.000	59.818	-0.029	-0.029	0.000	0.000	0.000	0.000
335	A	393	TYR	0	-0.051	-0.051	65.781	0.000	0.000	0.000	0.000	0.000	0.000
336	A	394	LEU	0	-0.027	-0.028	67.296	-0.001	-0.001	0.000	0.000	0.000	0.000
337	A	395	GLU	-1	-0.909	-0.944	67.043	0.023	0.023	0.000	0.000	0.000	0.000
338	A	396	GLN	0	0.037	0.035	64.730	0.000	0.000	0.000	0.000	0.000	0.000
339	A	397	LYS	1	0.810	0.908	69.512	-0.017	-0.017	0.000	0.000	0.000	0.000
340	A	398	PHE	0	-0.047	-0.036	72.724	-0.001	-0.001	0.000	0.000	0.000	0.000
341	A	399	ASN	0	-0.035	-0.030	71.128	0.000	0.000	0.000	0.000	0.000	0.000
342	A	400	SER	0	-0.051	-0.029	70.306	0.000	0.000	0.000	0.000	0.000	0.000
343	A	401	ALA	0	0.010	0.014	72.525	0.000	0.000	0.000	0.000	0.000	0.000
344	A	402	SER	0	0.007	0.005	68.805	0.000	0.000	0.000	0.000	0.000	0.000
345	A	403	GLN	0	0.014	-0.013	68.907	-0.001	-0.001	0.000	0.000	0.000	0.000
346	A	404	LEU	0	-0.014	0.025	68.012	0.001	0.001	0.000	0.000	0.000	0.000
347	A	405	PRO	0	-0.022	0.003	64.824	-0.001	-0.001	0.000	0.000	0.000	0.000
348	A	406	GLN	0	-0.036	-0.036	67.377	0.000	0.000	0.000	0.000	0.000	0.000
349	A	407	ILE	0	-0.011	-0.003	66.772	0.001	0.001	0.000	0.000	0.000	0.000
350	A	408	LEU	0	0.013	-0.001	66.624	-0.001	-0.001	0.000	0.000	0.000	0.000
351	A	409	GLY	0	0.010	0.000	66.756	0.001	0.001	0.000	0.000	0.000	0.000
352	A	410	LEU	0	-0.029	-0.022	64.171	-0.001	-0.001	0.000	0.000	0.000	0.000
353	A	411	THR	0	-0.006	-0.037	66.707	0.000	0.000	0.000	0.000	0.000	0.000
354	A	412	ALA	0	-0.029	-0.002	68.138	-0.001	-0.001	0.000	0.000	0.000	0.000
355	A	413	SER	0	-0.005	-0.028	69.866	-0.001	-0.001	0.000	0.000	0.000	0.000
356	A	414	VAL	0	0.053	0.020	71.029	0.001	0.001	0.000	0.000	0.000	0.000
357	A	415	GLY	0	0.018	0.012	73.207	0.000	0.000	0.000	0.000	0.000	0.000
358	A	416	VAL	0	0.000	-0.015	73.954	0.000	0.000	0.000	0.000	0.000	0.000
359	A	417	GLY	0	0.046	0.035	74.951	0.000	0.000	0.000	0.000	0.000	0.000
360	A	418	ASN	0	-0.056	-0.031	75.322	0.000	0.000	0.000	0.000	0.000	0.000
361	A	419	ALA	0	-0.030	0.003	78.071	0.000	0.000	0.000	0.000	0.000	0.000
362	A	420	LYS	1	0.958	0.971	81.024	-0.010	-0.010	0.000	0.000	0.000	0.000
363	A	421	ASN	0	-0.060	-0.038	84.080	0.000	0.000	0.000	0.000	0.000	0.000
364	A	422	ILE	0	0.104	0.043	84.388	0.000	0.000	0.000	0.000	0.000	0.000
365	A	423	GLU	-1	-0.778	-0.880	85.009	0.010	0.010	0.000	0.000	0.000	0.000
366	A	424	GLU	-1	-0.812	-0.906	83.181	0.011	0.011	0.000	0.000	0.000	0.000
367	A	425	THR	0	0.011	-0.003	79.826	0.000	0.000	0.000	0.000	0.000	0.000
368	A	426	ILE	0	-0.019	-0.006	80.500	0.000	0.000	0.000	0.000	0.000	0.000
369	A	427	GLU	-1	-0.817	-0.896	81.394	0.013	0.013	0.000	0.000	0.000	0.000
370	A	428	HIS	0	-0.018	-0.009	73.798	0.001	0.001	0.000	0.000	0.000	0.000
371	A	429	ILE	0	-0.009	-0.009	76.692	0.000	0.000	0.000	0.000	0.000	0.000
372	A	430	CYS	0	-0.019	-0.012	76.880	0.000	0.000	0.000	0.000	0.000	0.000
373	A	431	SER	0	0.033	0.025	75.581	0.000	0.000	0.000	0.000	0.000	0.000
374	A	432	LEU	0	-0.010	0.017	70.191	0.001	0.001	0.000	0.000	0.000	0.000
375	A	433	CYS	0	-0.058	-0.038	72.918	0.000	0.000	0.000	0.000	0.000	0.000
376	A	434	SER	0	-0.056	-0.030	74.385	0.000	0.000	0.000	0.000	0.000	0.000
377	A	435	TYR	0	-0.008	-0.024	70.202	0.000	0.000	0.000	0.000	0.000	0.000
378	A	436	LEU	0	-0.027	-0.019	67.293	0.001	0.001	0.000	0.000	0.000	0.000
379	A	437	ASP	-1	-0.760	-0.831	70.691	0.017	0.017	0.000	0.000	0.000	0.000
380	A	438	ILE	0	-0.041	-0.025	71.292	0.000	0.000	0.000	0.000	0.000	0.000
381	A	439	GLN	0	0.012	-0.006	74.881	0.000	0.000	0.000	0.000	0.000	0.000
382	A	440	ALA	0	0.025	0.014	76.778	-0.001	-0.001	0.000	0.000	0.000	0.000
383	A	441	ILE	0	0.020	0.010	76.067	0.000	0.000	0.000	0.000	0.000	0.000
384	A	442	SER	0	-0.040	-0.016	74.856	-0.001	-0.001	0.000	0.000	0.000	0.000
385	A	443	THR	0	0.023	-0.006	75.553	0.000	0.000	0.000	0.000	0.000	0.000
386	A	444	VAL	0	-0.017	-0.002	75.906	0.000	0.000	0.000	0.000	0.000	0.000
387	A	445	ARG	1	0.877	0.934	78.654	-0.009	-0.009	0.000	0.000	0.000	0.000
388	A	446	GLU	-1	-0.925	-0.951	82.475	0.007	0.007	0.000	0.000	0.000	0.000
389	A	447	ASN	0	-0.030	-0.053	79.737	0.000	0.000	0.000	0.000	0.000	0.000
390	A	448	ILE	0	-0.004	0.007	80.241	0.000	0.000	0.000	0.000	0.000	0.000
391	A	449	GLN	0	0.020	0.007	80.470	0.000	0.000	0.000	0.000	0.000	0.000
392	A	450	GLU	-1	-0.835	-0.908	77.196	0.007	0.007	0.000	0.000	0.000	0.000
393	A	451	LEU	0	0.000	-0.003	73.878	0.000	0.000	0.000	0.000	0.000	0.000
394	A	452	GLN	0	-0.006	-0.021	75.912	0.000	0.000	0.000	0.000	0.000	0.000
395	A	453	ARG	1	0.934	0.989	77.879	-0.005	-0.005	0.000	0.000	0.000	0.000
396	A	454	PHE	0	-0.028	-0.009	68.370	0.000	0.000	0.000	0.000	0.000	0.000
397	A	455	MET	0	-0.032	-0.004	70.453	0.000	0.000	0.000	0.000	0.000	0.000
398	A	456	ASN	0	0.047	0.021	73.499	0.000	0.000	0.000	0.000	0.000	0.000
399	A	457	LYS	1	0.818	0.870	74.474	-0.008	-0.008	0.000	0.000	0.000	0.000
400	A	458	PRO	0	-0.004	0.024	73.501	0.000	0.000	0.000	0.000	0.000	0.000
401	A	459	GLU	-1	-0.814	-0.914	76.618	0.003	0.003	0.000	0.000	0.000	0.000
402	A	460	ILE	0	0.016	-0.006	74.654	0.000	0.000	0.000	0.000	0.000	0.000
403	A	461	ASP	-1	-0.787	-0.868	78.115	0.003	0.003	0.000	0.000	0.000	0.000
404	A	462	VAL	0	-0.044	-0.014	77.697	0.000	0.000	0.000	0.000	0.000	0.000
405	A	463	ARG	1	0.883	0.925	78.231	-0.002	-0.002	0.000	0.000	0.000	0.000
406	A	464	LEU	0	-0.017	0.003	78.280	0.000	0.000	0.000	0.000	0.000	0.000
407	A	465	VAL	0	0.008	0.019	77.394	0.000	0.000	0.000	0.000	0.000	0.000
408	A	466	LYS	1	0.955	0.970	78.931	-0.002	-0.002	0.000	0.000	0.000	0.000
409	A	467	ARG	1	0.915	0.935	72.269	-0.003	-0.003	0.000	0.000	0.000	0.000
410	A	468	ARG	1	0.881	0.903	70.966	-0.001	-0.001	0.000	0.000	0.000	0.000
411	A	469	ILE	0	-0.029	-0.008	77.069	0.000	0.000	0.000	0.000	0.000	0.000
412	A	470	HIS	0	0.043	0.017	77.343	0.000	0.000	0.000	0.000	0.000	0.000
413	A	471	ASN	0	-0.049	-0.046	70.231	-0.001	-0.001	0.000	0.000	0.000	0.000
414	A	472	PRO	0	0.052	0.025	72.326	0.000	0.000	0.000	0.000	0.000	0.000
415	A	473	PHE	0	0.084	0.041	63.931	0.000	0.000	0.000	0.000	0.000	0.000
416	A	474	ALA	0	0.018	0.004	67.595	0.000	0.000	0.000	0.000	0.000	0.000
417	A	475	ALA	0	-0.016	0.008	67.489	0.001	0.001	0.000	0.000	0.000	0.000
418	A	476	ILE	0	0.030	0.014	65.685	0.001	0.001	0.000	0.000	0.000	0.000
419	A	477	ILE	0	0.025	0.014	61.956	0.000	0.000	0.000	0.000	0.000	0.000
420	A	478	SER	0	-0.017	-0.017	63.293	0.001	0.001	0.000	0.000	0.000	0.000
421	A	479	ASN	0	-0.049	-0.020	63.740	0.001	0.001	0.000	0.000	0.000	0.000
422	A	480	LEU	0	0.069	0.035	60.496	0.000	0.000	0.000	0.000	0.000	0.000
423	A	481	MET	0	-0.071	-0.013	58.780	0.000	0.000	0.000	0.000	0.000	0.000
424	A	482	SER	0	-0.014	-0.016	59.185	0.001	0.001	0.000	0.000	0.000	0.000
425	A	483	GLU	-1	-0.860	-0.923	60.174	0.005	0.005	0.000	0.000	0.000	0.000
426	A	484	THR	0	-0.020	-0.011	54.579	0.000	0.000	0.000	0.000	0.000	0.000
427	A	485	GLU	-1	-0.765	-0.857	55.677	0.014	0.014	0.000	0.000	0.000	0.000
428	A	486	ALA	0	-0.051	-0.010	56.073	0.001	0.001	0.000	0.000	0.000	0.000
429	A	487	LEU	0	0.015	-0.001	52.977	0.001	0.001	0.000	0.000	0.000	0.000
430	A	488	MET	0	0.003	-0.005	49.932	0.001	0.001	0.000	0.000	0.000	0.000
431	A	489	ARG	1	0.757	0.889	51.539	-0.014	-0.014	0.000	0.000	0.000	0.000
432	A	490	THR	0	-0.032	-0.012	52.365	0.001	0.001	0.000	0.000	0.000	0.000
433	A	491	ILE	0	-0.072	-0.041	47.078	0.003	0.003	0.000	0.000	0.000	0.000
434	A	504	ASP	-1	-0.917	-0.982	63.187	0.011	0.011	0.000	0.000	0.000	0.000
435	A	505	PHE	0	-0.028	-0.010	60.662	0.000	0.000	0.000	0.000	0.000	0.000
436	A	506	GLY	0	0.039	0.028	62.192	0.000	0.000	0.000	0.000	0.000	0.000
437	A	507	THR	0	-0.040	-0.020	62.121	-0.001	-0.001	0.000	0.000	0.000	0.000
438	A	508	GLN	0	-0.011	-0.025	59.975	0.001	0.001	0.000	0.000	0.000	0.000
439	A	509	ASN	0	0.006	0.003	59.143	0.001	0.001	0.000	0.000	0.000	0.000
440	A	510	TYR	0	0.010	-0.025	57.127	0.001	0.001	0.000	0.000	0.000	0.000
441	A	511	GLU	-1	-0.748	-0.843	53.314	0.011	0.011	0.000	0.000	0.000	0.000
442	A	512	HIS	0	0.018	0.007	54.201	0.000	0.000	0.000	0.000	0.000	0.000
443	A	513	TRP	0	0.015	0.007	53.840	0.001	0.001	0.000	0.000	0.000	0.000
444	A	514	ILE	0	-0.013	0.007	50.941	0.002	0.002	0.000	0.000	0.000	0.000
445	A	515	VAL	0	0.006	0.003	49.272	0.001	0.001	0.000	0.000	0.000	0.000
446	A	516	VAL	0	-0.058	-0.022	48.964	0.002	0.002	0.000	0.000	0.000	0.000
447	A	517	THR	0	-0.028	-0.033	48.834	0.002	0.002	0.000	0.000	0.000	0.000
448	A	518	GLN	0	0.015	0.001	46.283	0.001	0.001	0.000	0.000	0.000	0.000
449	A	519	ARG	1	0.826	0.889	43.832	-0.025	-0.025	0.000	0.000	0.000	0.000
450	A	520	LYS	1	0.907	0.963	44.213	-0.024	-0.024	0.000	0.000	0.000	0.000
451	A	521	CYS	0	-0.013	0.007	43.551	0.002	0.002	0.000	0.000	0.000	0.000
452	A	522	ARG	1	0.764	0.867	39.404	-0.032	-0.032	0.000	0.000	0.000	0.000
453	A	523	LEU	0	-0.084	-0.019	39.218	0.003	0.003	0.000	0.000	0.000	0.000
454	A	524	LEU	0	0.007	-0.014	39.254	0.003	0.003	0.000	0.000	0.000	0.000
455	A	525	GLN	0	0.018	0.021	33.013	0.008	0.008	0.000	0.000	0.000	0.000
456	A	526	LEU	0	-0.046	-0.021	36.966	0.004	0.004	0.000	0.000	0.000	0.000
457	A	527	GLU	-1	-0.936	-0.971	36.640	0.054	0.054	0.000	0.000	0.000	0.000
458	A	528	ASP	-1	-0.863	-0.923	35.547	0.059	0.059	0.000	0.000	0.000	0.000
459	A	529	LYS	1	0.875	0.908	30.782	-0.080	-0.080	0.000	0.000	0.000	0.000
460	A	530	GLU	-1	-0.898	-0.933	33.471	0.032	0.032	0.000	0.000	0.000	0.000
461	A	531	GLU	-1	-0.849	-0.926	35.742	0.024	0.024	0.000	0.000	0.000	0.000
462	A	532	GLU	-1	-0.780	-0.868	36.676	0.045	0.045	0.000	0.000	0.000	0.000
463	A	533	SER	0	-0.020	-0.023	35.727	-0.002	-0.002	0.000	0.000	0.000	0.000
464	A	534	ARG	1	0.797	0.894	36.874	-0.033	-0.033	0.000	0.000	0.000	0.000
465	A	535	ILE	0	0.041	0.023	40.508	-0.003	-0.003	0.000	0.000	0.000	0.000
466	A	536	CYS	0	-0.045	-0.024	40.142	-0.001	-0.001	0.000	0.000	0.000	0.000
467	A	537	ARG	1	0.812	0.891	38.253	-0.013	-0.013	0.000	0.000	0.000	0.000
468	A	538	ALA	0	-0.012	0.005	41.890	-0.002	-0.002	0.000	0.000	0.000	0.000
469	A	539	LEU	0	0.036	0.016	45.115	-0.002	-0.002	0.000	0.000	0.000	0.000
470	A	540	PHE	0	0.044	0.010	41.806	-0.001	-0.001	0.000	0.000	0.000	0.000
471	A	541	ILE	0	0.034	0.037	44.130	-0.002	-0.002	0.000	0.000	0.000	0.000
472	A	542	CYS	0	-0.006	0.003	47.461	-0.002	-0.002	0.000	0.000	0.000	0.000
473	A	543	THR	0	-0.028	-0.014	48.612	-0.001	-0.001	0.000	0.000	0.000	0.000
474	A	544	GLU	-1	-0.720	-0.850	47.107	0.010	0.010	0.000	0.000	0.000	0.000
475	A	545	HIS	0	0.005	0.003	49.964	-0.001	-0.001	0.000	0.000	0.000	0.000
476	A	546	LEU	0	-0.043	-0.024	53.121	-0.001	-0.001	0.000	0.000	0.000	0.000
477	A	547	ARG	1	0.752	0.837	49.169	-0.012	-0.012	0.000	0.000	0.000	0.000
478	A	548	LYS	1	0.820	0.904	52.391	0.000	0.000	0.000	0.000	0.000	0.000
479	A	549	TYR	0	0.044	0.020	55.867	-0.001	-0.001	0.000	0.000	0.000	0.000
480	A	550	ASN	0	0.027	0.003	57.929	0.000	0.000	0.000	0.000	0.000	0.000
481	A	551	ASP	-1	-0.846	-0.957	56.668	0.004	0.004	0.000	0.000	0.000	0.000
482	A	552	ALA	0	0.031	0.023	59.679	-0.001	-0.001	0.000	0.000	0.000	0.000
483	A	553	LEU	0	-0.005	0.009	61.747	-0.001	-0.001	0.000	0.000	0.000	0.000
484	A	554	ILE	0	-0.025	-0.004	61.082	0.000	0.000	0.000	0.000	0.000	0.000
485	A	555	ILE	0	-0.018	-0.010	60.394	0.000	0.000	0.000	0.000	0.000	0.000
486	A	556	SER	0	0.021	0.028	64.761	0.000	0.000	0.000	0.000	0.000	0.000
487	A	557	GLU	-1	-0.849	-0.885	67.532	0.003	0.003	0.000	0.000	0.000	0.000
488	A	558	ASP	-1	-0.732	-0.830	67.188	0.004	0.004	0.000	0.000	0.000	0.000
489	A	559	ALA	0	0.034	0.030	66.958	0.000	0.000	0.000	0.000	0.000	0.000
490	A	560	ARG	1	0.802	0.855	67.510	0.004	0.004	0.000	0.000	0.000	0.000
491	A	561	ILE	0	0.038	0.011	68.011	0.000	0.000	0.000	0.000	0.000	0.000
492	A	562	ILE	0	0.047	0.023	66.546	0.000	0.000	0.000	0.000	0.000	0.000
493	A	563	ASP	-1	-0.790	-0.879	64.586	-0.004	-0.004	0.000	0.000	0.000	0.000
494	A	564	ALA	0	-0.011	0.000	63.120	0.000	0.000	0.000	0.000	0.000	0.000
495	A	565	LEU	0	0.022	0.014	62.357	0.000	0.000	0.000	0.000	0.000	0.000
496	A	566	SER	0	-0.017	-0.006	61.150	0.000	0.000	0.000	0.000	0.000	0.000
497	A	567	TYR	0	-0.014	-0.002	55.864	-0.001	-0.001	0.000	0.000	0.000	0.000
498	A	568	LEU	0	0.005	0.000	57.511	0.000	0.000	0.000	0.000	0.000	0.000
499	A	569	THR	0	0.004	-0.004	57.179	0.000	0.000	0.000	0.000	0.000	0.000
500	A	570	GLU	-1	-0.956	-0.958	54.057	-0.008	-0.008	0.000	0.000	0.000	0.000
501	A	571	PHE	0	0.013	0.005	50.332	0.000	0.000	0.000	0.000	0.000	0.000
502	A	572	PHE	0	0.044	0.014	52.386	0.000	0.000	0.000	0.000	0.000	0.000
503	A	573	THR	0	-0.053	-0.038	52.479	-0.001	-0.001	0.000	0.000	0.000	0.000
504	A	574	ASN	0	-0.006	0.000	48.986	-0.003	-0.003	0.000	0.000	0.000	0.000
505	A	575	VAL	0	-0.015	0.006	48.434	-0.001	-0.001	0.000	0.000	0.000	0.000
506	A	576	LYS	1	0.825	0.898	47.915	0.008	0.008	0.000	0.000	0.000	0.000
507	A	577	ASN	0	-0.065	-0.028	46.996	-0.003	-0.003	0.000	0.000	0.000	0.000
508	A	578	GLY	0	-0.014	0.008	43.921	-0.002	-0.002	0.000	0.000	0.000	0.000
509	A	579	PRO	0	-0.011	-0.013	40.846	-0.001	-0.001	0.000	0.000	0.000	0.000
510	A	580	TYR	0	-0.011	0.022	42.828	0.000	0.000	0.000	0.000	0.000	0.000
511	A	581	THR	0	-0.001	-0.033	43.623	0.000	0.000	0.000	0.000	0.000	0.000
512	A	582	GLU	-1	-0.883	-0.932	45.306	0.000	0.000	0.000	0.000	0.000	0.000
513	A	583	LEU	0	0.006	-0.007	47.330	0.000	0.000	0.000	0.000	0.000	0.000
514	A	584	GLU	-1	-0.799	-0.883	45.378	0.001	0.001	0.000	0.000	0.000	0.000
515	A	585	GLN	0	-0.042	-0.011	47.215	-0.001	-0.001	0.000	0.000	0.000	0.000
516	A	586	HIS	0	0.026	0.021	51.316	-0.001	-0.001	0.000	0.000	0.000	0.000
517	A	587	LEU	0	-0.021	-0.018	50.992	0.000	0.000	0.000	0.000	0.000	0.000
518	A	588	THR	0	-0.001	-0.025	52.295	-0.001	-0.001	0.000	0.000	0.000	0.000
519	A	589	ALA	0	-0.036	-0.009	54.947	-0.001	-0.001	0.000	0.000	0.000	0.000
520	A	590	LYS	1	0.824	0.896	57.041	-0.003	-0.003	0.000	0.000	0.000	0.000
521	A	591	PHE	0	-0.001	0.006	58.041	0.000	0.000	0.000	0.000	0.000	0.000
522	A	592	GLN	0	-0.007	-0.016	57.344	-0.001	-0.001	0.000	0.000	0.000	0.000
523	A	593	GLU	-1	-0.879	-0.906	60.748	0.001	0.001	0.000	0.000	0.000	0.000
524	A	594	LYS	1	0.902	0.923	63.022	-0.001	-0.001	0.000	0.000	0.000	0.000
525	A	595	GLU	-1	-0.893	-0.929	61.209	-0.005	-0.005	0.000	0.000	0.000	0.000
526	A	596	PRO	0	0.004	-0.007	64.476	0.000	0.000	0.000	0.000	0.000	0.000
527	A	597	GLU	-1	-0.915	-0.962	67.640	0.000	0.000	0.000	0.000	0.000	0.000
528	A	598	LEU	0	0.016	0.010	64.246	0.000	0.000	0.000	0.000	0.000	0.000
529	A	599	ILE	0	0.003	-0.001	64.526	0.000	0.000	0.000	0.000	0.000	0.000
530	A	600	ALA	0	-0.033	-0.022	68.339	0.000	0.000	0.000	0.000	0.000	0.000
531	A	601	LEU	0	-0.010	-0.002	70.246	0.000	0.000	0.000	0.000	0.000	0.000
532	A	602	SER	0	-0.062	-0.036	68.151	0.000	0.000	0.000	0.000	0.000	0.000
533	A	603	LYS	1	0.889	0.956	70.498	0.006	0.006	0.000	0.000	0.000	0.000
534	A	604	ASP	-1	-0.838	-0.897	73.305	-0.002	-0.002	0.000	0.000	0.000	0.000
535	A	605	GLU	-1	-0.953	-0.980	76.374	-0.005	-0.005	0.000	0.000	0.000	0.000
536	A	606	THR	0	-0.059	-0.045	78.004	0.000	0.000	0.000	0.000	0.000	0.000
537	A	607	ASN	0	-0.115	-0.069	73.676	0.001	0.001	0.000	0.000	0.000	0.000
538	A	608	GLU	-1	-0.913	-0.946	76.235	-0.001	-0.001	0.000	0.000	0.000	0.000
539	A	609	ASN	0	-0.104	-0.067	71.517	0.001	0.001	0.000	0.000	0.000	0.000
540	A	610	PRO	0	0.018	0.014	75.290	0.000	0.000	0.000	0.000	0.000	0.000
541	A	611	LYS	1	0.765	0.856	70.765	-0.003	-0.003	0.000	0.000	0.000	0.000
542	A	612	LEU	0	0.005	0.000	71.321	0.000	0.000	0.000	0.000	0.000	0.000
543	A	613	GLU	-1	-0.860	-0.946	74.418	-0.002	-0.002	0.000	0.000	0.000	0.000
544	A	614	GLU	-1	-0.928	-0.977	77.803	0.001	0.001	0.000	0.000	0.000	0.000
545	A	615	LEU	0	-0.061	-0.013	71.257	0.000	0.000	0.000	0.000	0.000	0.000
546	A	616	VAL	0	0.011	-0.009	74.839	0.000	0.000	0.000	0.000	0.000	0.000
547	A	617	CYS	0	0.025	0.029	76.869	0.000	0.000	0.000	0.000	0.000	0.000
548	A	618	ILE	0	-0.035	-0.015	77.649	0.000	0.000	0.000	0.000	0.000	0.000
549	A	619	LEU	0	-0.030	-0.026	72.683	0.000	0.000	0.000	0.000	0.000	0.000
550	A	620	ASP	-1	-0.762	-0.855	77.366	-0.002	-0.002	0.000	0.000	0.000	0.000
551	A	621	ASP	-1	-0.858	-0.917	80.076	-0.001	-0.001	0.000	0.000	0.000	0.000
552	A	622	ALA	0	-0.050	-0.022	78.408	0.000	0.000	0.000	0.000	0.000	0.000
553	A	623	TYR	0	-0.104	-0.065	73.469	0.000	0.000	0.000	0.000	0.000	0.000
554	A	624	ARG	1	0.852	0.907	80.333	0.002	0.002	0.000	0.000	0.000	0.000
555	A	625	TYR	0	-0.077	-0.065	84.131	0.000	0.000	0.000	0.000	0.000	0.000
556	A	626	ASN	0	-0.001	-0.004	81.295	0.000	0.000	0.000	0.000	0.000	0.000
557	A	627	PRO	0	0.036	0.042	80.533	0.000	0.000	0.000	0.000	0.000	0.000
558	A	628	GLN	0	-0.127	-0.044	78.132	0.000	0.000	0.000	0.000	0.000	0.000
559	A	629	THR	0	0.005	-0.014	76.200	0.000	0.000	0.000	0.000	0.000	0.000
560	A	630	ARG	1	0.884	0.936	70.190	0.002	0.002	0.000	0.000	0.000	0.000
561	A	631	THR	0	0.042	0.017	71.894	0.001	0.001	0.000	0.000	0.000	0.000
562	A	632	LEU	0	-0.052	-0.020	65.096	0.000	0.000	0.000	0.000	0.000	0.000
563	A	633	LEU	0	0.012	0.005	67.961	0.000	0.000	0.000	0.000	0.000	0.000
564	A	634	PHE	0	0.001	-0.008	63.370	0.000	0.000	0.000	0.000	0.000	0.000
565	A	635	ALA	0	0.043	0.028	63.992	0.000	0.000	0.000	0.000	0.000	0.000
566	A	636	LYS	1	0.886	0.915	63.784	-0.004	-0.004	0.000	0.000	0.000	0.000
567	A	637	THR	0	-0.013	-0.013	58.835	0.001	0.001	0.000	0.000	0.000	0.000
568	A	638	ARG	1	0.956	0.969	50.917	-0.004	-0.004	0.000	0.000	0.000	0.000
569	A	639	ALA	0	0.031	0.019	58.117	-0.001	-0.001	0.000	0.000	0.000	0.000
570	A	640	LEU	0	-0.011	0.007	59.237	-0.001	-0.001	0.000	0.000	0.000	0.000
571	A	641	VAL	0	-0.017	0.014	60.532	-0.001	-0.001	0.000	0.000	0.000	0.000
572	A	642	SER	0	0.002	-0.006	58.858	-0.001	-0.001	0.000	0.000	0.000	0.000
573	A	643	ALA	0	0.015	0.014	61.361	-0.001	-0.001	0.000	0.000	0.000	0.000
574	A	644	LEU	0	0.021	-0.011	63.976	0.000	0.000	0.000	0.000	0.000	0.000
575	A	645	LYS	1	0.803	0.898	62.258	0.006	0.006	0.000	0.000	0.000	0.000
576	A	646	LYS	1	0.928	0.964	62.377	0.005	0.005	0.000	0.000	0.000	0.000
577	A	647	CYS	0	-0.067	-0.024	66.620	0.000	0.000	0.000	0.000	0.000	0.000
578	A	648	MET	0	-0.051	-0.029	69.393	0.000	0.000	0.000	0.000	0.000	0.000
579	A	649	GLU	-1	-0.876	-0.930	65.713	-0.007	-0.007	0.000	0.000	0.000	0.000
580	A	650	GLU	-1	-0.869	-0.895	68.364	-0.006	-0.006	0.000	0.000	0.000	0.000
581	A	651	ASN	0	0.050	0.021	72.118	0.000	0.000	0.000	0.000	0.000	0.000
582	A	652	PRO	0	0.010	-0.007	75.340	0.000	0.000	0.000	0.000	0.000	0.000
583	A	653	ILE	0	-0.013	0.005	78.720	0.000	0.000	0.000	0.000	0.000	0.000
584	A	654	LEU	0	-0.053	-0.022	74.523	0.000	0.000	0.000	0.000	0.000	0.000
585	A	655	ASN	0	0.072	0.053	74.960	0.000	0.000	0.000	0.000	0.000	0.000
586	A	656	TYR	0	-0.134	-0.086	75.850	-0.001	-0.001	0.000	0.000	0.000	0.000
587	A	657	ILE	0	-0.036	-0.027	71.941	0.000	0.000	0.000	0.000	0.000	0.000
588	A	658	LYS	1	0.983	1.008	68.619	0.008	0.008	0.000	0.000	0.000	0.000
589	A	659	PRO	0	0.026	0.027	66.880	0.000	0.000	0.000	0.000	0.000	0.000
590	A	660	GLY	0	0.026	0.016	64.093	-0.001	-0.001	0.000	0.000	0.000	0.000
591	A	661	VAL	0	-0.027	-0.033	59.049	0.001	0.001	0.000	0.000	0.000	0.000
592	A	662	LEU	0	-0.012	0.015	55.993	0.000	0.000	0.000	0.000	0.000	0.000
593	A	691	ASP	-1	-0.861	-0.910	66.310	-0.006	-0.006	0.000	0.000	0.000	0.000
594	A	692	ASN	0	-0.033	-0.051	65.246	0.000	0.000	0.000	0.000	0.000	0.000
595	A	693	ARG	1	0.861	0.919	68.723	0.005	0.005	0.000	0.000	0.000	0.000
596	A	694	LEU	0	0.053	0.036	69.497	0.000	0.000	0.000	0.000	0.000	0.000
597	A	695	LEU	0	-0.010	0.026	64.173	-0.001	-0.001	0.000	0.000	0.000	0.000
598	A	696	ILE	0	0.041	0.020	64.575	0.001	0.001	0.000	0.000	0.000	0.000
599	A	697	ALA	0	0.021	0.015	61.831	0.000	0.000	0.000	0.000	0.000	0.000
600	A	698	THR	0	0.030	0.008	58.110	0.000	0.000	0.000	0.000	0.000	0.000
601	A	699	SER	0	0.033	0.006	60.526	0.000	0.000	0.000	0.000	0.000	0.000
602	A	700	VAL	0	-0.074	-0.018	57.912	0.001	0.001	0.000	0.000	0.000	0.000
603	A	708	VAL	0	-0.002	-0.012	62.296	0.000	0.000	0.000	0.000	0.000	0.000
604	A	709	GLN	0	-0.021	0.000	64.809	0.000	0.000	0.000	0.000	0.000	0.000
605	A	710	CYS	0	-0.031	-0.008	68.517	0.000	0.000	0.000	0.000	0.000	0.000
606	A	711	ASN	0	0.009	-0.025	71.002	0.000	0.000	0.000	0.000	0.000	0.000
607	A	712	LEU	0	0.037	0.048	73.770	0.000	0.000	0.000	0.000	0.000	0.000
608	A	713	VAL	0	0.023	0.016	69.760	0.000	0.000	0.000	0.000	0.000	0.000
609	A	714	VAL	0	0.022	0.006	71.184	0.000	0.000	0.000	0.000	0.000	0.000
610	A	715	LEU	0	-0.028	-0.003	68.008	0.000	0.000	0.000	0.000	0.000	0.000
611	A	716	TYR	0	-0.024	-0.050	68.874	0.000	0.000	0.000	0.000	0.000	0.000
612	A	717	GLU	-1	-0.764	-0.854	68.767	0.005	0.005	0.000	0.000	0.000	0.000
613	A	718	TYR	0	-0.011	-0.019	63.319	0.000	0.000	0.000	0.000	0.000	0.000
614	A	719	SER	0	-0.032	0.004	67.156	0.000	0.000	0.000	0.000	0.000	0.000
615	A	720	GLY	0	0.053	0.024	66.512	0.000	0.000	0.000	0.000	0.000	0.000
616	A	721	ASN	0	-0.043	-0.041	67.830	0.000	0.000	0.000	0.000	0.000	0.000
617	A	722	VAL	0	0.107	0.060	68.255	0.000	0.000	0.000	0.000	0.000	0.000
618	A	723	THR	0	-0.024	-0.023	69.336	0.000	0.000	0.000	0.000	0.000	0.000
619	A	724	LYS	1	0.928	0.959	65.642	-0.012	-0.012	0.000	0.000	0.000	0.000
620	A	725	MET	0	0.023	0.037	62.387	0.000	0.000	0.000	0.000	0.000	0.000
621	A	726	ILE	0	0.017	0.004	65.827	0.000	0.000	0.000	0.000	0.000	0.000
622	A	727	GLN	0	-0.088	-0.043	65.633	0.000	0.000	0.000	0.000	0.000	0.000
623	A	728	VAL	0	0.019	0.022	60.847	0.000	0.000	0.000	0.000	0.000	0.000
624	A	736	GLY	0	0.060	0.035	75.167	0.000	0.000	0.000	0.000	0.000	0.000
625	A	737	SER	0	-0.096	-0.085	76.218	0.001	0.001	0.000	0.000	0.000	0.000
626	A	738	LYS	1	0.825	0.903	76.203	-0.003	-0.003	0.000	0.000	0.000	0.000
627	A	739	CYS	0	-0.027	-0.010	73.703	0.000	0.000	0.000	0.000	0.000	0.000
628	A	740	ILE	0	-0.014	0.010	74.941	0.000	0.000	0.000	0.000	0.000	0.000
629	A	741	LEU	0	-0.030	-0.007	72.057	0.000	0.000	0.000	0.000	0.000	0.000
630	A	742	VAL	0	0.037	0.017	73.808	0.000	0.000	0.000	0.000	0.000	0.000
631	A	743	THR	0	-0.047	-0.017	73.451	0.000	0.000	0.000	0.000	0.000	0.000
632	A	744	SER	0	-0.024	-0.020	73.714	0.000	0.000	0.000	0.000	0.000	0.000
633	A	745	LYS	1	0.842	0.905	69.873	-0.007	-0.007	0.000	0.000	0.000	0.000
634	A	746	THR	0	0.050	-0.003	76.104	0.000	0.000	0.000	0.000	0.000	0.000
635	A	747	GLU	-1	-0.817	-0.897	71.708	0.008	0.008	0.000	0.000	0.000	0.000
636	A	748	VAL	0	0.055	0.018	72.304	0.000	0.000	0.000	0.000	0.000	0.000
637	A	749	VAL	0	0.017	0.018	75.119	0.000	0.000	0.000	0.000	0.000	0.000
638	A	750	GLU	-1	-0.903	-0.960	78.587	0.006	0.006	0.000	0.000	0.000	0.000
639	A	751	ASN	0	-0.074	-0.021	73.502	0.000	0.000	0.000	0.000	0.000	0.000
640	A	752	GLU	-1	-0.832	-0.918	75.231	0.007	0.007	0.000	0.000	0.000	0.000
641	A	753	LYS	1	1.008	1.021	76.555	-0.006	-0.006	0.000	0.000	0.000	0.000
642	A	754	CYS	0	-0.039	-0.019	77.811	0.000	0.000	0.000	0.000	0.000	0.000
643	A	755	ASN	0	-0.012	-0.023	73.694	0.001	0.001	0.000	0.000	0.000	0.000
644	A	756	ARG	1	0.844	0.922	76.894	-0.006	-0.006	0.000	0.000	0.000	0.000
645	A	757	TYR	0	-0.006	0.009	79.492	0.000	0.000	0.000	0.000	0.000	0.000
646	A	758	LYS	1	0.972	0.976	76.263	-0.010	-0.010	0.000	0.000	0.000	0.000
647	A	759	GLU	-1	-0.811	-0.875	76.749	0.009	0.009	0.000	0.000	0.000	0.000
648	A	760	GLU	-1	-0.817	-0.896	78.446	0.007	0.007	0.000	0.000	0.000	0.000
649	A	761	MET	0	-0.026	0.001	81.523	0.000	0.000	0.000	0.000	0.000	0.000
650	A	762	MET	0	-0.011	0.014	75.493	0.000	0.000	0.000	0.000	0.000	0.000
651	A	763	ASN	0	-0.037	-0.021	78.304	0.000	0.000	0.000	0.000	0.000	0.000
652	A	764	LYS	1	0.868	0.930	81.241	-0.007	-0.007	0.000	0.000	0.000	0.000
653	A	765	ALA	0	-0.008	-0.006	81.921	0.000	0.000	0.000	0.000	0.000	0.000
654	A	766	VAL	0	-0.010	-0.010	78.332	0.000	0.000	0.000	0.000	0.000	0.000
655	A	767	GLU	-1	-0.887	-0.940	81.592	0.008	0.008	0.000	0.000	0.000	0.000
656	A	768	LYS	1	0.792	0.873	84.472	-0.009	-0.009	0.000	0.000	0.000	0.000
657	A	769	ILE	0	-0.001	-0.003	80.866	0.000	0.000	0.000	0.000	0.000	0.000
658	A	770	GLN	0	-0.068	-0.057	80.015	0.000	0.000	0.000	0.000	0.000	0.000
659	A	771	LYS	1	0.813	0.912	83.976	-0.008	-0.008	0.000	0.000	0.000	0.000
660	A	772	TRP	0	-0.045	-0.019	84.259	0.000	0.000	0.000	0.000	0.000	0.000
661	A	773	ASP	-1	-0.799	-0.878	87.372	0.010	0.010	0.000	0.000	0.000	0.000
662	A	774	GLU	-1	-0.800	-0.910	82.611	0.012	0.012	0.000	0.000	0.000	0.000
663	A	775	GLU	-1	-0.807	-0.890	84.785	0.012	0.012	0.000	0.000	0.000	0.000
664	A	776	THR	0	-0.056	-0.037	86.146	0.000	0.000	0.000	0.000	0.000	0.000
665	A	777	PHE	0	-0.016	-0.018	78.639	0.000	0.000	0.000	0.000	0.000	0.000
666	A	778	ALA	0	0.021	0.014	81.599	0.000	0.000	0.000	0.000	0.000	0.000
667	A	779	LYS	1	0.837	0.910	82.149	-0.011	-0.011	0.000	0.000	0.000	0.000
668	A	780	LYS	1	0.826	0.910	83.128	-0.012	-0.012	0.000	0.000	0.000	0.000
669	A	781	ILE	0	0.025	0.011	77.453	0.000	0.000	0.000	0.000	0.000	0.000
670	A	782	HIS	0	0.008	0.007	78.979	0.001	0.001	0.000	0.000	0.000	0.000
671	A	783	ASN	0	-0.023	-0.041	80.399	0.000	0.000	0.000	0.000	0.000	0.000
672	A	784	LEU	0	-0.056	-0.020	78.570	0.000	0.000	0.000	0.000	0.000	0.000
673	A	785	GLN	0	-0.021	-0.023	74.817	0.000	0.000	0.000	0.000	0.000	0.000
674	A	786	MET	0	-0.055	-0.025	77.074	0.001	0.001	0.000	0.000	0.000	0.000
675	A	787	LYS	1	0.925	0.962	79.684	-0.014	-0.014	0.000	0.000	0.000	0.000
676	A	788	GLU	-1	-0.823	-0.896	74.129	0.018	0.018	0.000	0.000	0.000	0.000
677	A	789	ARG	1	0.899	0.971	74.794	-0.017	-0.017	0.000	0.000	0.000	0.000
678	A	790	VAL	0	-0.060	-0.016	76.063	0.000	0.000	0.000	0.000	0.000	0.000
679	A	791	LEU	0	-0.072	-0.027	74.432	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)