FMO DATABASE

FMODB ID: M9VJZ

Calculation Name: 5FRP-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5FRP

Chain ID: A

ChEMBL ID:

UniProt ID: Q04264

Base Structure: X-ray

Registration Date: 2023-09-26

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	677
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-14290560.178045
FMO2-HF: Nuclear repulsion	14020605.868059
FMO2-HF: Total energy	-269954.309986
FMO2-MP2: Total energy	-270754.658006

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:3:LYS)

Summations of interaction energy for fragment #1(A:3:LYS)

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.
-156.254	-153.775	3.955	-2.135	-4.298	-0.017

Interaction energy analysis for fragmet #1(A:3:LYS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.993 / q_NPA : 0.976

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	5	ALA	0	0.004	0.015	3.807	2.648	4.059	-0.022	-0.633	-0.755	0.001
4	A	6	VAL	0	-0.006	-0.005	5.938	0.331	0.331	0.000	0.000	0.000	0.000
5	A	7	THR	0	0.033	0.023	9.252	0.417	0.417	0.000	0.000	0.000	0.000
6	A	8	LYS	1	0.906	0.946	7.711	28.699	28.699	0.000	0.000	0.000	0.000
7	A	9	LEU	0	-0.038	0.000	10.036	1.595	1.595	0.000	0.000	0.000	0.000
8	A	10	LYS	1	0.922	0.938	12.092	15.563	15.563	0.000	0.000	0.000	0.000
9	A	11	PHE	0	0.034	0.031	15.285	1.003	1.003	0.000	0.000	0.000	0.000
10	A	12	ASN	0	-0.047	-0.042	13.998	-0.655	-0.655	0.000	0.000	0.000	0.000
11	A	13	SER	0	0.010	0.022	16.879	0.663	0.663	0.000	0.000	0.000	0.000
12	A	14	PRO	0	0.011	0.009	19.606	-0.473	-0.473	0.000	0.000	0.000	0.000
13	A	15	ILE	0	0.067	0.011	19.969	0.523	0.523	0.000	0.000	0.000	0.000
14	A	16	ILE	0	-0.014	-0.006	20.782	0.545	0.545	0.000	0.000	0.000	0.000
15	A	17	SER	0	-0.001	0.019	23.740	-0.038	-0.038	0.000	0.000	0.000	0.000
16	A	18	THR	0	-0.078	-0.054	24.918	0.135	0.135	0.000	0.000	0.000	0.000
17	A	19	SER	0	0.003	-0.027	27.864	0.132	0.132	0.000	0.000	0.000	0.000
18	A	20	ASP	-1	-0.953	-0.951	27.037	-11.205	-11.205	0.000	0.000	0.000	0.000
19	A	21	GLN	0	0.023	0.022	24.066	-0.267	-0.267	0.000	0.000	0.000	0.000
20	A	22	LEU	0	0.016	0.008	27.591	-0.238	-0.238	0.000	0.000	0.000	0.000
21	A	23	ILE	0	-0.030	-0.021	25.080	-0.100	-0.100	0.000	0.000	0.000	0.000
22	A	24	SER	0	-0.011	0.008	29.005	0.153	0.153	0.000	0.000	0.000	0.000
23	A	25	THR	0	0.053	0.001	30.515	-0.353	-0.353	0.000	0.000	0.000	0.000
24	A	26	ASN	0	0.041	0.016	31.138	-0.051	-0.051	0.000	0.000	0.000	0.000
25	A	27	GLU	-1	-0.873	-0.928	28.646	-10.716	-10.716	0.000	0.000	0.000	0.000
26	A	28	LEU	0	-0.041	-0.021	24.945	-0.434	-0.434	0.000	0.000	0.000	0.000
27	A	29	LEU	0	0.004	0.009	26.475	-0.422	-0.422	0.000	0.000	0.000	0.000
28	A	30	ASP	-1	-0.899	-0.948	27.160	-10.642	-10.642	0.000	0.000	0.000	0.000
29	A	31	ARG	1	0.835	0.926	23.321	12.145	12.145	0.000	0.000	0.000	0.000
30	A	32	LEU	0	0.011	-0.004	22.151	-0.599	-0.599	0.000	0.000	0.000	0.000
31	A	33	LYS	1	0.925	0.985	22.926	10.416	10.416	0.000	0.000	0.000	0.000
32	A	34	ALA	0	0.002	0.003	22.120	-0.219	-0.219	0.000	0.000	0.000	0.000
33	A	35	LEU	0	-0.035	-0.018	16.315	-0.396	-0.396	0.000	0.000	0.000	0.000
34	A	36	HIS	0	0.057	0.003	18.515	-0.831	-0.831	0.000	0.000	0.000	0.000
35	A	37	GLU	-1	-0.928	-0.977	19.987	-12.088	-12.088	0.000	0.000	0.000	0.000
36	A	38	GLU	-1	-0.847	-0.918	15.532	-18.304	-18.304	0.000	0.000	0.000	0.000
37	A	39	LEU	0	-0.017	-0.019	13.882	-0.728	-0.728	0.000	0.000	0.000	0.000
38	A	40	ALA	0	0.025	0.023	15.954	-0.369	-0.369	0.000	0.000	0.000	0.000
39	A	41	SER	0	-0.168	-0.098	16.938	-0.037	-0.037	0.000	0.000	0.000	0.000
40	A	42	LEU	0	-0.051	-0.006	11.087	-0.432	-0.432	0.000	0.000	0.000	0.000
41	A	43	ASP	-1	-0.797	-0.886	11.887	-16.101	-16.101	0.000	0.000	0.000	0.000
42	A	44	GLN	0	-0.043	0.007	10.305	-0.751	-0.751	0.000	0.000	0.000	0.000
43	A	45	ASP	-1	-0.870	-0.911	8.230	-20.878	-20.878	0.000	0.000	0.000	0.000
44	A	46	ASN	0	-0.146	-0.076	6.659	-1.768	-1.768	0.000	0.000	0.000	0.000
45	A	47	THR	0	0.002	-0.086	6.279	1.842	1.842	0.000	0.000	0.000	0.000
46	A	48	ASP	-1	-0.848	-0.887	4.258	-52.170	-51.945	-0.001	-0.023	-0.202	0.000
47	A	49	LEU	0	0.032	0.016	3.350	-6.808	-5.910	0.041	-0.370	-0.569	-0.003
48	A	50	THR	0	-0.015	-0.032	2.004	-5.094	-5.194	3.938	-1.101	-2.737	-0.015
49	A	51	GLY	0	-0.104	-0.057	4.929	3.582	3.627	-0.001	-0.008	-0.035	0.000
50	A	52	LEU	0	-0.033	-0.034	7.770	3.855	3.855	0.000	0.000	0.000	0.000
51	A	53	ASP	-1	-0.753	-0.847	7.626	-34.223	-34.223	0.000	0.000	0.000	0.000
52	A	54	LYS	1	0.884	0.952	10.375	25.380	25.380	0.000	0.000	0.000	0.000
53	A	55	TYR	0	-0.024	-0.029	12.718	1.540	1.540	0.000	0.000	0.000	0.000
54	A	56	ARG	1	0.913	0.990	11.562	25.086	25.086	0.000	0.000	0.000	0.000
55	A	57	ASP	-1	-0.837	-0.923	13.606	-21.420	-21.420	0.000	0.000	0.000	0.000
56	A	58	ALA	0	-0.047	-0.022	16.067	1.320	1.320	0.000	0.000	0.000	0.000
57	A	59	LEU	0	-0.011	-0.014	17.208	1.197	1.197	0.000	0.000	0.000	0.000
58	A	60	VAL	0	0.088	0.047	19.250	0.689	0.689	0.000	0.000	0.000	0.000
59	A	61	SER	0	-0.046	-0.009	21.757	0.878	0.878	0.000	0.000	0.000	0.000
60	A	62	ARG	1	1.045	1.004	23.755	10.660	10.660	0.000	0.000	0.000	0.000
61	A	63	LYS	1	0.908	0.941	26.942	12.072	12.072	0.000	0.000	0.000	0.000
62	A	64	LEU	0	0.017	0.013	23.133	0.420	0.420	0.000	0.000	0.000	0.000
63	A	65	LEU	0	0.043	0.028	23.986	0.393	0.393	0.000	0.000	0.000	0.000
64	A	66	LYS	1	0.878	0.935	27.695	10.366	10.366	0.000	0.000	0.000	0.000
65	A	67	HIS	0	0.047	0.038	29.623	0.390	0.390	0.000	0.000	0.000	0.000
66	A	68	LYS	1	0.948	0.965	31.604	8.424	8.424	0.000	0.000	0.000	0.000
67	A	69	ASP	-1	-0.869	-0.938	32.756	-9.244	-9.244	0.000	0.000	0.000	0.000
68	A	70	VAL	0	0.037	0.003	32.260	-0.303	-0.303	0.000	0.000	0.000	0.000
69	A	71	GLY	0	0.087	0.045	31.158	-0.247	-0.247	0.000	0.000	0.000	0.000
70	A	72	ILE	0	-0.041	-0.011	27.168	-0.388	-0.388	0.000	0.000	0.000	0.000
71	A	73	ARG	1	0.874	0.972	26.963	9.013	9.013	0.000	0.000	0.000	0.000
72	A	74	ALA	0	0.068	0.039	27.132	-0.357	-0.357	0.000	0.000	0.000	0.000
73	A	75	PHE	0	-0.004	-0.012	24.689	-0.259	-0.259	0.000	0.000	0.000	0.000
74	A	76	THR	0	-0.040	-0.040	22.740	-0.678	-0.678	0.000	0.000	0.000	0.000
75	A	77	ALA	0	0.016	0.005	22.352	-0.543	-0.543	0.000	0.000	0.000	0.000
76	A	78	CYS	0	-0.004	0.013	22.648	-0.218	-0.218	0.000	0.000	0.000	0.000
77	A	79	CYS	0	0.017	0.091	18.922	-0.465	-0.465	0.000	0.000	0.000	0.000
78	A	80	LEU	0	0.002	-0.006	18.030	-0.815	-0.815	0.000	0.000	0.000	0.000
79	A	81	SER	0	-0.152	-0.110	18.763	-0.380	-0.380	0.000	0.000	0.000	0.000
80	A	82	ASP	-1	-0.708	-0.876	16.350	-15.233	-15.233	0.000	0.000	0.000	0.000
81	A	83	ILE	0	-0.117	-0.045	13.553	-1.028	-1.028	0.000	0.000	0.000	0.000
82	A	84	LEU	0	-0.047	-0.032	14.030	-0.979	-0.979	0.000	0.000	0.000	0.000
83	A	85	ARG	1	0.869	0.949	14.483	16.188	16.188	0.000	0.000	0.000	0.000
84	A	86	LEU	0	-0.082	-0.039	10.658	-0.455	-0.455	0.000	0.000	0.000	0.000
85	A	87	TYR	0	-0.008	-0.057	8.922	-0.465	-0.465	0.000	0.000	0.000	0.000
86	A	88	ALA	0	-0.032	0.041	11.014	-0.404	-0.404	0.000	0.000	0.000	0.000
87	A	89	PRO	0	-0.016	-0.027	11.352	-0.473	-0.473	0.000	0.000	0.000	0.000
88	A	90	ASP	-1	-0.899	-0.962	9.050	-25.345	-25.345	0.000	0.000	0.000	0.000
89	A	91	ALA	0	-0.062	-0.029	12.669	0.558	0.558	0.000	0.000	0.000	0.000
90	A	92	PRO	0	-0.014	0.009	12.317	-0.086	-0.086	0.000	0.000	0.000	0.000
91	A	93	TYR	0	-0.086	-0.064	14.021	-0.101	-0.101	0.000	0.000	0.000	0.000
92	A	94	THR	0	0.017	0.010	17.434	0.455	0.455	0.000	0.000	0.000	0.000
93	A	95	ASP	-1	-0.761	-0.893	20.132	-12.858	-12.858	0.000	0.000	0.000	0.000
94	A	96	ALA	0	-0.006	0.003	23.427	0.359	0.359	0.000	0.000	0.000	0.000
95	A	97	GLN	0	0.051	0.054	19.147	-0.099	-0.099	0.000	0.000	0.000	0.000
96	A	98	LEU	0	0.064	0.038	20.229	0.138	0.138	0.000	0.000	0.000	0.000
97	A	99	THR	0	-0.069	-0.063	23.008	0.458	0.458	0.000	0.000	0.000	0.000
98	A	100	ASP	-1	-0.971	-1.004	25.300	-11.252	-11.252	0.000	0.000	0.000	0.000
99	A	101	ILE	0	-0.044	-0.024	20.520	0.291	0.291	0.000	0.000	0.000	0.000
100	A	102	PHE	0	0.028	-0.001	23.080	0.390	0.390	0.000	0.000	0.000	0.000
101	A	103	LYS	1	0.917	0.953	26.977	9.725	9.725	0.000	0.000	0.000	0.000
102	A	104	LEU	0	-0.074	0.001	26.134	0.364	0.364	0.000	0.000	0.000	0.000
103	A	105	VAL	0	0.017	0.004	26.336	0.253	0.253	0.000	0.000	0.000	0.000
104	A	106	LEU	0	0.006	0.021	28.302	0.266	0.266	0.000	0.000	0.000	0.000
105	A	107	SER	0	0.014	0.000	31.783	0.305	0.305	0.000	0.000	0.000	0.000
106	A	108	GLN	0	-0.032	-0.006	28.536	0.355	0.355	0.000	0.000	0.000	0.000
107	A	109	PHE	0	-0.006	-0.011	28.567	0.129	0.129	0.000	0.000	0.000	0.000
108	A	110	GLU	-1	-0.946	-0.976	33.252	-7.995	-7.995	0.000	0.000	0.000	0.000
109	A	111	GLN	0	-0.029	-0.030	33.863	0.191	0.191	0.000	0.000	0.000	0.000
110	A	112	LEU	0	-0.041	-0.004	32.914	0.134	0.134	0.000	0.000	0.000	0.000
111	A	113	GLY	0	-0.027	-0.005	35.994	0.124	0.124	0.000	0.000	0.000	0.000
112	A	114	ASP	-1	-0.873	-0.933	39.123	-7.463	-7.463	0.000	0.000	0.000	0.000
113	A	115	GLN	0	-0.040	-0.043	40.485	-0.037	-0.037	0.000	0.000	0.000	0.000
114	A	116	GLU	-1	-0.912	-0.952	37.495	-8.236	-8.236	0.000	0.000	0.000	0.000
115	A	117	ASN	0	-0.017	-0.019	36.085	0.042	0.042	0.000	0.000	0.000	0.000
116	A	118	GLY	0	-0.019	-0.012	36.541	-0.128	-0.128	0.000	0.000	0.000	0.000
117	A	119	TYR	0	0.012	0.005	31.461	-0.227	-0.227	0.000	0.000	0.000	0.000
118	A	120	HIS	0	0.088	0.060	32.233	-0.447	-0.447	0.000	0.000	0.000	0.000
119	A	121	ILE	0	-0.018	0.007	30.103	-0.178	-0.178	0.000	0.000	0.000	0.000
120	A	122	GLN	0	0.027	0.002	27.238	0.071	0.071	0.000	0.000	0.000	0.000
121	A	123	GLN	0	0.042	0.011	27.691	-0.214	-0.214	0.000	0.000	0.000	0.000
122	A	124	THR	0	-0.007	-0.011	29.666	0.031	0.031	0.000	0.000	0.000	0.000
123	A	125	TYR	0	-0.089	-0.050	20.277	0.217	0.217	0.000	0.000	0.000	0.000
124	A	126	LEU	0	0.016	0.003	24.590	-0.240	-0.240	0.000	0.000	0.000	0.000
125	A	127	ILE	0	-0.005	-0.005	25.687	-0.257	-0.257	0.000	0.000	0.000	0.000
126	A	128	THR	0	-0.036	-0.047	27.129	-0.170	-0.170	0.000	0.000	0.000	0.000
127	A	129	LYS	1	0.923	0.971	21.754	12.116	12.116	0.000	0.000	0.000	0.000
128	A	130	LEU	0	-0.019	-0.011	22.298	-0.433	-0.433	0.000	0.000	0.000	0.000
129	A	131	LEU	0	-0.021	0.008	23.890	-0.072	-0.072	0.000	0.000	0.000	0.000
130	A	132	GLU	-1	-0.939	-0.962	21.811	-11.990	-11.990	0.000	0.000	0.000	0.000
131	A	133	TYR	0	-0.021	-0.029	18.136	-0.169	-0.169	0.000	0.000	0.000	0.000
132	A	134	ARG	1	0.891	0.951	19.864	10.919	10.919	0.000	0.000	0.000	0.000
133	A	135	SER	0	0.022	0.015	19.567	0.065	0.065	0.000	0.000	0.000	0.000
134	A	136	ILE	0	0.020	0.000	21.147	-0.005	-0.005	0.000	0.000	0.000	0.000
135	A	137	VAL	0	0.030	0.013	23.221	0.166	0.166	0.000	0.000	0.000	0.000
136	A	138	LEU	0	-0.001	0.008	19.115	0.056	0.056	0.000	0.000	0.000	0.000
137	A	139	LEU	0	-0.067	-0.034	23.278	0.087	0.087	0.000	0.000	0.000	0.000
138	A	140	ALA	0	-0.028	-0.034	26.600	0.296	0.296	0.000	0.000	0.000	0.000
139	A	141	ASP	-1	-0.947	-0.953	23.704	-11.884	-11.884	0.000	0.000	0.000	0.000
140	A	142	LEU	0	0.017	0.024	24.337	-0.270	-0.270	0.000	0.000	0.000	0.000
141	A	143	PRO	0	0.000	0.013	27.610	0.465	0.465	0.000	0.000	0.000	0.000
142	A	144	SER	0	-0.060	-0.037	30.295	0.320	0.320	0.000	0.000	0.000	0.000
143	A	145	SER	0	0.077	0.018	29.776	0.119	0.119	0.000	0.000	0.000	0.000
144	A	146	ASN	0	0.021	0.003	31.774	0.212	0.212	0.000	0.000	0.000	0.000
145	A	147	ASN	0	0.004	-0.001	35.234	0.279	0.279	0.000	0.000	0.000	0.000
146	A	148	LEU	0	0.006	0.008	29.458	0.130	0.130	0.000	0.000	0.000	0.000
147	A	149	LEU	0	0.012	0.023	33.482	0.050	0.050	0.000	0.000	0.000	0.000
148	A	150	ILE	0	-0.028	-0.022	34.692	0.114	0.114	0.000	0.000	0.000	0.000
149	A	151	GLU	-1	-0.891	-0.942	35.350	-8.803	-8.803	0.000	0.000	0.000	0.000
150	A	152	LEU	0	0.002	-0.003	31.595	0.089	0.089	0.000	0.000	0.000	0.000
151	A	153	PHE	0	-0.001	-0.019	35.023	0.093	0.093	0.000	0.000	0.000	0.000
152	A	154	HIS	0	-0.040	-0.044	38.067	0.197	0.197	0.000	0.000	0.000	0.000
153	A	155	ILE	0	-0.037	-0.005	34.766	0.134	0.134	0.000	0.000	0.000	0.000
154	A	156	PHE	0	-0.021	-0.024	33.222	0.112	0.112	0.000	0.000	0.000	0.000
155	A	157	TYR	0	-0.048	-0.047	39.222	0.103	0.103	0.000	0.000	0.000	0.000
156	A	158	ASP	-1	-0.869	-0.926	41.946	-6.851	-6.851	0.000	0.000	0.000	0.000
157	A	159	PRO	0	-0.047	-0.030	43.830	0.005	0.005	0.000	0.000	0.000	0.000
158	A	160	ASN	0	-0.079	-0.034	45.680	0.185	0.185	0.000	0.000	0.000	0.000
159	A	161	LYS	1	0.843	0.962	39.780	7.660	7.660	0.000	0.000	0.000	0.000
160	A	162	SER	0	0.001	0.000	42.801	0.168	0.168	0.000	0.000	0.000	0.000
161	A	163	PHE	0	0.010	0.003	36.572	-0.110	-0.110	0.000	0.000	0.000	0.000
162	A	164	PRO	0	-0.003	-0.003	37.778	0.162	0.162	0.000	0.000	0.000	0.000
163	A	165	ALA	0	0.105	0.032	39.324	-0.129	-0.129	0.000	0.000	0.000	0.000
164	A	166	ARG	1	0.890	0.940	36.661	7.650	7.650	0.000	0.000	0.000	0.000
165	A	167	LEU	0	0.040	0.022	32.891	-0.152	-0.152	0.000	0.000	0.000	0.000
166	A	168	PHE	0	0.049	0.052	35.152	-0.185	-0.185	0.000	0.000	0.000	0.000
167	A	169	ASN	0	0.045	0.011	34.711	0.017	0.017	0.000	0.000	0.000	0.000
168	A	170	VAL	0	-0.020	-0.003	29.964	-0.156	-0.156	0.000	0.000	0.000	0.000
169	A	171	ILE	0	-0.018	-0.004	32.060	-0.203	-0.203	0.000	0.000	0.000	0.000
170	A	172	GLY	0	0.045	0.009	34.259	-0.054	-0.054	0.000	0.000	0.000	0.000
171	A	173	GLY	0	0.048	0.030	31.224	-0.013	-0.013	0.000	0.000	0.000	0.000
172	A	174	ILE	0	-0.062	-0.042	28.231	-0.182	-0.182	0.000	0.000	0.000	0.000
173	A	175	LEU	0	-0.020	-0.019	30.683	-0.130	-0.130	0.000	0.000	0.000	0.000
174	A	176	GLY	0	0.061	0.038	33.139	0.095	0.095	0.000	0.000	0.000	0.000
175	A	177	GLU	-1	-0.845	-0.930	27.413	-9.996	-9.996	0.000	0.000	0.000	0.000
176	A	178	VAL	0	-0.031	-0.016	28.643	-0.081	-0.081	0.000	0.000	0.000	0.000
177	A	179	ILE	0	-0.023	-0.014	30.203	0.036	0.036	0.000	0.000	0.000	0.000
178	A	180	SER	0	-0.090	-0.063	30.625	0.262	0.262	0.000	0.000	0.000	0.000
179	A	181	GLU	-1	-0.947	-0.974	26.742	-10.776	-10.776	0.000	0.000	0.000	0.000
180	A	182	PHE	0	-0.052	-0.018	30.165	-0.014	-0.014	0.000	0.000	0.000	0.000
181	A	183	ASP	-1	-0.908	-0.940	33.371	-8.419	-8.419	0.000	0.000	0.000	0.000
182	A	184	SER	0	-0.075	-0.056	35.903	0.310	0.310	0.000	0.000	0.000	0.000
183	A	185	VAL	0	0.017	0.016	36.700	-0.115	-0.115	0.000	0.000	0.000	0.000
184	A	186	PRO	0	0.016	0.001	37.913	0.267	0.267	0.000	0.000	0.000	0.000
185	A	187	LEU	0	0.063	0.025	41.087	-0.008	-0.008	0.000	0.000	0.000	0.000
186	A	188	GLU	-1	-0.868	-0.937	42.630	-7.172	-7.172	0.000	0.000	0.000	0.000
187	A	189	VAL	0	0.071	0.038	38.494	0.102	0.102	0.000	0.000	0.000	0.000
188	A	190	LEU	0	0.014	0.016	41.057	0.065	0.065	0.000	0.000	0.000	0.000
189	A	191	ARG	1	0.815	0.897	43.792	6.499	6.499	0.000	0.000	0.000	0.000
190	A	192	LEU	0	-0.045	-0.007	41.553	0.144	0.144	0.000	0.000	0.000	0.000
191	A	193	ILE	0	0.012	0.010	39.597	0.089	0.089	0.000	0.000	0.000	0.000
192	A	194	PHE	0	0.024	0.013	43.767	0.091	0.091	0.000	0.000	0.000	0.000
193	A	195	ASN	0	0.007	-0.017	47.083	0.260	0.260	0.000	0.000	0.000	0.000
194	A	196	LYS	1	0.875	0.953	45.591	6.674	6.674	0.000	0.000	0.000	0.000
195	A	197	PHE	0	0.043	0.020	45.962	0.076	0.076	0.000	0.000	0.000	0.000
196	A	198	LEU	0	-0.118	-0.055	50.401	0.152	0.152	0.000	0.000	0.000	0.000
197	A	199	THR	0	-0.119	-0.071	50.752	0.079	0.079	0.000	0.000	0.000	0.000
198	A	200	TYR	0	0.034	0.029	50.117	0.054	0.054	0.000	0.000	0.000	0.000
199	A	201	ASN	0	0.047	0.023	52.112	0.027	0.027	0.000	0.000	0.000	0.000
200	A	202	PRO	0	0.031	0.020	52.282	0.059	0.059	0.000	0.000	0.000	0.000
201	A	203	ASN	0	-0.056	-0.037	54.578	0.107	0.107	0.000	0.000	0.000	0.000
202	A	204	GLU	-1	-0.903	-0.933	57.665	-5.190	-5.190	0.000	0.000	0.000	0.000
203	A	205	ILE	0	-0.007	-0.012	58.920	0.110	0.110	0.000	0.000	0.000	0.000
204	A	206	PRO	0	-0.035	-0.006	59.835	-0.052	-0.052	0.000	0.000	0.000	0.000
205	A	207	GLU	-1	-0.912	-0.961	56.842	-5.374	-5.374	0.000	0.000	0.000	0.000
206	A	208	GLY	0	-0.028	-0.011	60.005	-0.003	-0.003	0.000	0.000	0.000	0.000
207	A	209	LEU	0	-0.010	-0.022	54.130	-0.015	-0.015	0.000	0.000	0.000	0.000
208	A	210	ASN	0	-0.040	-0.022	54.566	-0.006	-0.006	0.000	0.000	0.000	0.000
209	A	211	VAL	0	-0.028	-0.009	49.590	-0.075	-0.075	0.000	0.000	0.000	0.000
210	A	212	THR	0	-0.042	-0.023	49.580	-0.116	-0.116	0.000	0.000	0.000	0.000
211	A	213	SER	0	0.008	0.008	45.783	-0.137	-0.137	0.000	0.000	0.000	0.000
212	A	214	ASP	-1	-0.774	-0.902	46.664	-6.532	-6.532	0.000	0.000	0.000	0.000
213	A	215	CYS	0	-0.009	0.009	40.526	-0.102	-0.102	0.000	0.000	0.000	0.000
214	A	216	GLY	0	0.058	0.014	42.429	-0.062	-0.062	0.000	0.000	0.000	0.000
215	A	217	TYR	0	0.026	0.019	43.416	-0.015	-0.015	0.000	0.000	0.000	0.000
216	A	218	GLU	-1	-0.850	-0.935	42.252	-6.719	-6.719	0.000	0.000	0.000	0.000
217	A	219	VAL	0	-0.033	-0.005	38.302	-0.136	-0.136	0.000	0.000	0.000	0.000
218	A	220	SER	0	0.010	-0.013	40.154	-0.148	-0.148	0.000	0.000	0.000	0.000
219	A	221	LEU	0	-0.031	-0.002	42.474	0.001	0.001	0.000	0.000	0.000	0.000
220	A	222	ILE	0	0.030	0.028	36.519	-0.063	-0.063	0.000	0.000	0.000	0.000
221	A	223	LEU	0	-0.019	-0.028	36.596	-0.103	-0.103	0.000	0.000	0.000	0.000
222	A	224	CYS	0	-0.105	-0.061	38.974	0.006	0.006	0.000	0.000	0.000	0.000
223	A	225	ASP	-1	-0.893	-0.937	41.126	-6.933	-6.933	0.000	0.000	0.000	0.000
224	A	226	THR	0	-0.045	-0.023	34.898	-0.085	-0.085	0.000	0.000	0.000	0.000
225	A	227	TYR	0	-0.085	-0.029	30.912	-0.105	-0.105	0.000	0.000	0.000	0.000
226	A	228	SER	0	0.102	0.058	37.150	-0.035	-0.035	0.000	0.000	0.000	0.000
227	A	229	ASN	0	-0.045	-0.033	36.950	0.186	0.186	0.000	0.000	0.000	0.000
228	A	230	ARG	1	0.900	0.947	31.584	8.783	8.783	0.000	0.000	0.000	0.000
229	A	231	MET	0	0.037	0.036	37.829	-0.048	-0.048	0.000	0.000	0.000	0.000
230	A	232	SER	0	0.022	0.019	40.450	0.144	0.144	0.000	0.000	0.000	0.000
231	A	233	ARG	1	1.004	0.994	35.364	8.141	8.141	0.000	0.000	0.000	0.000
232	A	234	HIS	0	0.000	-0.008	37.136	0.238	0.238	0.000	0.000	0.000	0.000
233	A	235	LEU	0	0.001	0.011	42.658	0.119	0.119	0.000	0.000	0.000	0.000
234	A	236	THR	0	-0.016	-0.031	45.808	0.107	0.107	0.000	0.000	0.000	0.000
235	A	237	LYS	1	0.902	0.962	41.555	7.445	7.445	0.000	0.000	0.000	0.000
236	A	238	TYR	0	-0.006	-0.001	46.166	0.067	0.067	0.000	0.000	0.000	0.000
237	A	239	TYR	0	-0.030	-0.069	47.652	0.094	0.094	0.000	0.000	0.000	0.000
238	A	240	SER	0	-0.040	-0.031	49.124	0.070	0.070	0.000	0.000	0.000	0.000
239	A	241	GLU	-1	-0.888	-0.949	46.886	-6.397	-6.397	0.000	0.000	0.000	0.000
240	A	242	ILE	0	-0.040	-0.006	50.047	0.080	0.080	0.000	0.000	0.000	0.000
241	A	243	ILE	0	-0.005	-0.006	52.385	0.110	0.110	0.000	0.000	0.000	0.000
242	A	244	HIS	0	-0.011	0.029	52.536	0.159	0.159	0.000	0.000	0.000	0.000
243	A	245	GLU	-1	-0.887	-0.935	51.733	-6.035	-6.035	0.000	0.000	0.000	0.000
244	A	246	ALA	0	-0.019	-0.025	54.469	0.086	0.086	0.000	0.000	0.000	0.000
245	A	247	THR	0	-0.086	-0.078	57.669	0.124	0.124	0.000	0.000	0.000	0.000
246	A	248	ASN	0	-0.069	-0.027	55.615	0.157	0.157	0.000	0.000	0.000	0.000
247	A	249	ASP	-1	-0.912	-0.935	58.813	-5.344	-5.344	0.000	0.000	0.000	0.000
248	A	250	ASP	-1	-0.927	-0.953	59.831	-4.924	-4.924	0.000	0.000	0.000	0.000
249	A	251	ASN	0	-0.091	-0.056	62.375	0.160	0.160	0.000	0.000	0.000	0.000
250	A	252	ASN	0	0.075	0.029	63.164	-0.085	-0.085	0.000	0.000	0.000	0.000
251	A	253	SER	0	-0.062	-0.029	65.672	0.047	0.047	0.000	0.000	0.000	0.000
252	A	254	ARG	1	0.949	0.976	59.152	5.263	5.263	0.000	0.000	0.000	0.000
253	A	255	LEU	0	0.077	0.037	59.542	-0.020	-0.020	0.000	0.000	0.000	0.000
254	A	256	LEU	0	0.047	0.012	60.902	-0.049	-0.049	0.000	0.000	0.000	0.000
255	A	257	THR	0	-0.009	-0.010	61.266	-0.007	-0.007	0.000	0.000	0.000	0.000
256	A	258	VAL	0	-0.018	-0.012	56.755	-0.044	-0.044	0.000	0.000	0.000	0.000
257	A	259	VAL	0	0.030	0.031	57.625	-0.074	-0.074	0.000	0.000	0.000	0.000
258	A	260	VAL	0	-0.015	0.001	58.984	-0.029	-0.029	0.000	0.000	0.000	0.000
259	A	261	LYS	1	0.922	0.956	55.544	5.563	5.563	0.000	0.000	0.000	0.000
260	A	262	LEU	0	-0.014	0.001	52.734	-0.063	-0.063	0.000	0.000	0.000	0.000
261	A	263	HIS	0	0.016	-0.005	55.131	-0.023	-0.023	0.000	0.000	0.000	0.000
262	A	264	LYS	1	0.972	1.001	57.006	5.313	5.313	0.000	0.000	0.000	0.000
263	A	265	LEU	0	-0.003	-0.001	49.423	-0.028	-0.028	0.000	0.000	0.000	0.000
264	A	266	VAL	0	-0.003	-0.005	52.627	-0.068	-0.068	0.000	0.000	0.000	0.000
265	A	267	LEU	0	-0.012	-0.010	53.784	-0.035	-0.035	0.000	0.000	0.000	0.000
266	A	268	ARG	1	0.878	0.943	52.585	5.445	5.445	0.000	0.000	0.000	0.000
267	A	269	LEU	0	0.017	0.019	47.688	-0.040	-0.040	0.000	0.000	0.000	0.000
268	A	270	TRP	0	0.024	0.001	50.539	-0.063	-0.063	0.000	0.000	0.000	0.000
269	A	271	GLU	-1	-0.921	-0.968	52.894	-5.385	-5.385	0.000	0.000	0.000	0.000
270	A	272	THR	0	-0.081	-0.039	48.529	-0.060	-0.060	0.000	0.000	0.000	0.000
271	A	273	VAL	0	0.018	0.006	45.030	-0.073	-0.073	0.000	0.000	0.000	0.000
272	A	274	PRO	0	0.040	0.017	47.994	-0.033	-0.033	0.000	0.000	0.000	0.000
273	A	275	GLU	-1	-0.960	-0.979	44.569	-6.517	-6.517	0.000	0.000	0.000	0.000
274	A	276	LEU	0	-0.010	-0.011	43.536	-0.046	-0.046	0.000	0.000	0.000	0.000
275	A	277	ILE	0	-0.050	0.000	47.211	0.018	0.018	0.000	0.000	0.000	0.000
276	A	278	ASN	0	0.000	-0.012	48.299	0.044	0.044	0.000	0.000	0.000	0.000
277	A	279	ALA	0	-0.017	0.001	46.832	0.039	0.039	0.000	0.000	0.000	0.000
278	A	280	VAL	0	-0.011	-0.005	48.528	-0.004	-0.004	0.000	0.000	0.000	0.000
279	A	281	ILE	0	0.004	0.015	51.785	0.132	0.132	0.000	0.000	0.000	0.000
280	A	282	GLY	0	0.031	0.014	53.555	0.118	0.118	0.000	0.000	0.000	0.000
281	A	283	PHE	0	0.029	0.018	50.757	0.099	0.099	0.000	0.000	0.000	0.000
282	A	284	ILE	0	0.102	0.055	56.162	0.111	0.111	0.000	0.000	0.000	0.000
283	A	285	TYR	0	-0.051	-0.027	58.117	0.128	0.128	0.000	0.000	0.000	0.000
284	A	286	HIS	0	-0.040	-0.038	57.824	0.114	0.114	0.000	0.000	0.000	0.000
285	A	287	GLU	-1	-0.822	-0.861	58.584	-5.185	-5.185	0.000	0.000	0.000	0.000
286	A	288	LEU	0	-0.020	-0.008	61.961	0.108	0.108	0.000	0.000	0.000	0.000
287	A	289	SER	0	-0.082	-0.043	63.971	0.136	0.136	0.000	0.000	0.000	0.000
288	A	290	SER	0	0.006	0.020	63.664	0.024	0.024	0.000	0.000	0.000	0.000
289	A	291	GLU	-1	-0.900	-0.961	65.438	-4.445	-4.445	0.000	0.000	0.000	0.000
290	A	292	ASN	0	-0.059	-0.023	66.965	0.121	0.121	0.000	0.000	0.000	0.000
291	A	293	GLU	-1	-0.828	-0.928	67.920	-4.296	-4.296	0.000	0.000	0.000	0.000
292	A	294	LEU	0	0.008	0.005	68.250	-0.027	-0.027	0.000	0.000	0.000	0.000
293	A	295	PHE	0	0.044	0.017	63.177	-0.020	-0.020	0.000	0.000	0.000	0.000
294	A	296	ARG	1	0.831	0.945	64.685	4.405	4.405	0.000	0.000	0.000	0.000
295	A	297	LYS	1	0.933	0.980	66.755	4.370	4.370	0.000	0.000	0.000	0.000
296	A	298	GLU	-1	-0.862	-0.938	63.659	-4.776	-4.776	0.000	0.000	0.000	0.000
297	A	299	ALA	0	0.041	0.028	62.298	-0.035	-0.035	0.000	0.000	0.000	0.000
298	A	300	THR	0	-0.062	-0.046	63.266	-0.017	-0.017	0.000	0.000	0.000	0.000
299	A	301	LYS	1	0.915	0.960	64.930	4.744	4.744	0.000	0.000	0.000	0.000
300	A	302	LEU	0	-0.014	0.003	57.925	-0.009	-0.009	0.000	0.000	0.000	0.000
301	A	303	ILE	0	0.012	-0.003	60.708	-0.025	-0.025	0.000	0.000	0.000	0.000
302	A	304	GLY	0	-0.013	-0.009	62.212	0.010	0.010	0.000	0.000	0.000	0.000
303	A	305	GLN	0	-0.038	-0.028	61.550	-0.034	-0.034	0.000	0.000	0.000	0.000
304	A	306	ILE	0	0.034	0.017	57.272	-0.011	-0.011	0.000	0.000	0.000	0.000
305	A	307	LEU	0	-0.064	-0.026	60.235	-0.023	-0.023	0.000	0.000	0.000	0.000
306	A	308	THR	0	-0.120	-0.054	62.534	0.056	0.056	0.000	0.000	0.000	0.000
307	A	309	SER	0	-0.004	0.006	58.403	0.012	0.012	0.000	0.000	0.000	0.000
308	A	310	TYR	0	-0.060	-0.038	57.453	0.005	0.005	0.000	0.000	0.000	0.000
309	A	311	SER	0	0.019	0.001	53.787	-0.081	-0.081	0.000	0.000	0.000	0.000
310	A	312	ASP	-1	-0.879	-0.922	50.369	-5.773	-5.773	0.000	0.000	0.000	0.000
311	A	313	LEU	0	-0.045	0.001	50.628	0.020	0.020	0.000	0.000	0.000	0.000
312	A	314	ASN	0	0.045	0.009	53.552	0.120	0.120	0.000	0.000	0.000	0.000
313	A	315	PHE	0	0.026	0.026	56.436	-0.026	-0.026	0.000	0.000	0.000	0.000
314	A	316	VAL	0	-0.006	0.006	57.907	-0.030	-0.030	0.000	0.000	0.000	0.000
315	A	317	SER	0	-0.044	-0.025	57.116	0.029	0.029	0.000	0.000	0.000	0.000
316	A	318	THR	0	-0.041	-0.044	52.512	-0.047	-0.047	0.000	0.000	0.000	0.000
317	A	319	HIS	0	0.010	-0.005	52.728	-0.104	-0.104	0.000	0.000	0.000	0.000
318	A	320	SER	0	0.048	0.020	57.065	0.106	0.106	0.000	0.000	0.000	0.000
319	A	321	ASP	-1	-0.912	-0.958	57.446	-5.158	-5.158	0.000	0.000	0.000	0.000
320	A	322	THR	0	-0.018	-0.016	58.112	0.081	0.081	0.000	0.000	0.000	0.000
321	A	323	PHE	0	0.049	0.038	61.127	0.078	0.078	0.000	0.000	0.000	0.000
322	A	324	LYS	1	0.929	0.951	63.105	4.848	4.848	0.000	0.000	0.000	0.000
323	A	325	ALA	0	0.038	0.012	63.516	0.083	0.083	0.000	0.000	0.000	0.000
324	A	326	TRP	0	0.019	0.003	64.347	0.056	0.056	0.000	0.000	0.000	0.000
325	A	327	ILE	0	-0.033	-0.011	66.172	0.080	0.080	0.000	0.000	0.000	0.000
326	A	328	SER	0	-0.078	-0.052	68.198	0.073	0.073	0.000	0.000	0.000	0.000
327	A	329	LYS	1	0.873	0.958	67.211	4.626	4.626	0.000	0.000	0.000	0.000
328	A	330	ILE	0	-0.047	-0.005	71.070	0.047	0.047	0.000	0.000	0.000	0.000
329	A	331	ALA	0	-0.044	-0.030	73.706	0.072	0.072	0.000	0.000	0.000	0.000
330	A	332	ASP	-1	-0.759	-0.858	71.131	-4.378	-4.378	0.000	0.000	0.000	0.000
331	A	333	ILE	0	0.023	0.002	73.919	0.057	0.057	0.000	0.000	0.000	0.000
332	A	334	SER	0	-0.016	-0.009	73.749	0.063	0.063	0.000	0.000	0.000	0.000
333	A	335	PRO	0	0.022	-0.008	75.382	-0.031	-0.031	0.000	0.000	0.000	0.000
334	A	336	ASP	-1	-0.823	-0.900	74.356	-4.123	-4.123	0.000	0.000	0.000	0.000
335	A	337	VAL	0	-0.016	0.009	70.230	-0.032	-0.032	0.000	0.000	0.000	0.000
336	A	338	ARG	1	0.872	0.941	72.529	3.973	3.973	0.000	0.000	0.000	0.000
337	A	339	VAL	0	-0.072	-0.024	74.817	0.012	0.012	0.000	0.000	0.000	0.000
338	A	340	GLU	-1	-0.873	-0.938	69.446	-4.462	-4.462	0.000	0.000	0.000	0.000
339	A	341	TRP	0	-0.002	0.005	69.219	0.013	0.013	0.000	0.000	0.000	0.000
340	A	342	THR	0	-0.062	-0.047	71.458	-0.002	-0.002	0.000	0.000	0.000	0.000
341	A	343	GLU	-1	-0.970	-0.999	72.821	-4.184	-4.184	0.000	0.000	0.000	0.000
342	A	344	SER	0	-0.039	-0.045	68.529	-0.015	-0.015	0.000	0.000	0.000	0.000
343	A	345	ILE	0	0.004	0.006	70.037	-0.020	-0.020	0.000	0.000	0.000	0.000
344	A	346	PRO	0	-0.053	-0.031	71.519	-0.012	-0.012	0.000	0.000	0.000	0.000
345	A	347	GLN	0	0.062	0.028	68.237	-0.008	-0.008	0.000	0.000	0.000	0.000
346	A	348	ILE	0	0.057	0.050	66.674	-0.028	-0.028	0.000	0.000	0.000	0.000
347	A	349	ILE	0	-0.027	-0.011	68.329	-0.012	-0.012	0.000	0.000	0.000	0.000
348	A	350	ALA	0	-0.052	-0.024	70.471	0.005	0.005	0.000	0.000	0.000	0.000
349	A	351	THR	0	-0.070	-0.042	65.005	-0.041	-0.041	0.000	0.000	0.000	0.000
350	A	352	ARG	1	0.860	0.931	60.605	4.808	4.808	0.000	0.000	0.000	0.000
351	A	353	GLU	-1	-0.886	-0.936	66.548	-4.274	-4.274	0.000	0.000	0.000	0.000
352	A	354	ASP	-1	-0.959	-0.985	62.620	-4.814	-4.814	0.000	0.000	0.000	0.000
353	A	355	ILE	0	0.013	0.011	65.024	0.028	0.028	0.000	0.000	0.000	0.000
354	A	356	SER	0	0.085	0.032	68.721	0.049	0.049	0.000	0.000	0.000	0.000
355	A	357	LYS	1	0.906	0.983	69.877	4.430	4.430	0.000	0.000	0.000	0.000
356	A	358	GLU	-1	-0.840	-0.949	67.685	-4.434	-4.434	0.000	0.000	0.000	0.000
357	A	359	LEU	0	0.066	0.041	69.950	0.051	0.051	0.000	0.000	0.000	0.000
358	A	360	ASN	0	0.011	0.008	73.129	0.110	0.110	0.000	0.000	0.000	0.000
359	A	361	GLN	0	-0.070	-0.040	73.611	0.061	0.061	0.000	0.000	0.000	0.000
360	A	362	ALA	0	-0.004	0.005	73.565	0.045	0.045	0.000	0.000	0.000	0.000
361	A	363	LEU	0	0.052	0.019	75.575	0.053	0.053	0.000	0.000	0.000	0.000
362	A	364	ALA	0	-0.006	-0.008	77.940	0.054	0.054	0.000	0.000	0.000	0.000
363	A	365	LYS	1	0.957	0.968	76.488	4.091	4.091	0.000	0.000	0.000	0.000
364	A	366	THR	0	0.000	0.002	77.293	0.012	0.012	0.000	0.000	0.000	0.000
365	A	367	PHE	0	-0.014	-0.019	79.678	0.030	0.030	0.000	0.000	0.000	0.000
366	A	368	ILE	0	-0.086	-0.037	82.993	0.059	0.059	0.000	0.000	0.000	0.000
367	A	369	ASP	-1	-0.760	-0.853	80.041	-3.883	-3.883	0.000	0.000	0.000	0.000
368	A	370	SER	0	-0.029	-0.019	83.252	0.046	0.046	0.000	0.000	0.000	0.000
369	A	371	ASP	-1	-0.858	-0.949	82.014	-3.786	-3.786	0.000	0.000	0.000	0.000
370	A	372	PRO	0	0.012	-0.002	83.826	-0.011	-0.011	0.000	0.000	0.000	0.000
371	A	373	ARG	1	0.826	0.914	77.704	3.987	3.987	0.000	0.000	0.000	0.000
372	A	374	VAL	0	0.081	0.056	78.050	-0.012	-0.012	0.000	0.000	0.000	0.000
373	A	375	ARG	1	0.837	0.968	80.527	3.610	3.610	0.000	0.000	0.000	0.000
374	A	376	ARG	1	0.981	0.993	80.217	3.852	3.852	0.000	0.000	0.000	0.000
375	A	377	THR	0	-0.060	-0.044	76.835	-0.005	-0.005	0.000	0.000	0.000	0.000
376	A	378	SER	0	0.016	-0.048	78.963	-0.043	-0.043	0.000	0.000	0.000	0.000
377	A	379	VAL	0	-0.001	-0.012	80.396	-0.010	-0.010	0.000	0.000	0.000	0.000
378	A	380	MET	0	-0.084	-0.041	79.835	0.021	0.021	0.000	0.000	0.000	0.000
379	A	381	ILE	0	0.022	0.034	76.857	-0.015	-0.015	0.000	0.000	0.000	0.000
380	A	382	PHE	0	-0.017	-0.015	79.017	-0.011	-0.011	0.000	0.000	0.000	0.000
381	A	383	ASN	0	-0.071	-0.059	81.543	0.050	0.050	0.000	0.000	0.000	0.000
382	A	384	LYS	1	0.936	0.959	76.270	4.060	4.060	0.000	0.000	0.000	0.000
383	A	385	VAL	0	0.020	0.025	74.622	-0.033	-0.033	0.000	0.000	0.000	0.000
384	A	386	PRO	0	0.051	0.019	75.465	0.057	0.057	0.000	0.000	0.000	0.000
385	A	387	VAL	0	0.057	0.021	78.479	-0.019	-0.019	0.000	0.000	0.000	0.000
386	A	388	THR	0	-0.006	-0.001	76.858	-0.002	-0.002	0.000	0.000	0.000	0.000
387	A	389	GLU	-1	-0.823	-0.916	73.386	-4.187	-4.187	0.000	0.000	0.000	0.000
388	A	390	ILE	0	-0.059	-0.006	76.208	-0.014	-0.014	0.000	0.000	0.000	0.000
389	A	391	TRP	0	-0.049	-0.054	78.633	-0.007	-0.007	0.000	0.000	0.000	0.000
390	A	392	LYS	1	0.842	0.937	75.096	3.977	3.977	0.000	0.000	0.000	0.000
391	A	393	ASN	0	0.073	0.042	71.956	-0.047	-0.047	0.000	0.000	0.000	0.000
392	A	394	ILE	0	-0.088	-0.038	75.022	-0.011	-0.011	0.000	0.000	0.000	0.000
393	A	395	THR	0	0.022	-0.015	77.533	0.045	0.045	0.000	0.000	0.000	0.000
394	A	396	ASN	0	-0.045	-0.024	79.575	0.097	0.097	0.000	0.000	0.000	0.000
395	A	397	LYS	1	1.022	1.014	81.208	3.499	3.499	0.000	0.000	0.000	0.000
396	A	398	ALA	0	0.016	-0.009	83.413	0.029	0.029	0.000	0.000	0.000	0.000
397	A	399	ILE	0	0.032	0.055	80.102	0.037	0.037	0.000	0.000	0.000	0.000
398	A	400	TYR	0	0.096	0.046	82.027	0.039	0.039	0.000	0.000	0.000	0.000
399	A	401	THR	0	-0.096	-0.055	86.508	0.041	0.041	0.000	0.000	0.000	0.000
400	A	402	SER	0	0.034	0.007	85.836	0.041	0.041	0.000	0.000	0.000	0.000
401	A	403	LEU	0	-0.010	0.003	85.472	0.027	0.027	0.000	0.000	0.000	0.000
402	A	404	LEU	0	0.034	-0.020	87.690	0.027	0.027	0.000	0.000	0.000	0.000
403	A	405	HIS	0	-0.063	-0.012	90.608	0.056	0.056	0.000	0.000	0.000	0.000
404	A	406	LEU	0	-0.008	-0.013	86.679	0.037	0.037	0.000	0.000	0.000	0.000
405	A	407	ALA	0	0.023	0.012	91.260	0.015	0.015	0.000	0.000	0.000	0.000
406	A	408	ARG	1	0.854	0.929	93.766	3.186	3.186	0.000	0.000	0.000	0.000
407	A	409	GLU	-1	-0.841	-0.901	90.380	-3.484	-3.484	0.000	0.000	0.000	0.000
408	A	410	LYS	1	0.946	0.953	94.592	3.217	3.217	0.000	0.000	0.000	0.000
409	A	411	HIS	0	0.050	0.022	88.994	0.035	0.035	0.000	0.000	0.000	0.000
410	A	412	LYS	1	0.940	0.975	93.151	3.385	3.385	0.000	0.000	0.000	0.000
411	A	413	GLU	-1	-0.928	-0.969	87.473	-3.614	-3.614	0.000	0.000	0.000	0.000
412	A	414	VAL	0	-0.007	0.009	87.009	-0.024	-0.024	0.000	0.000	0.000	0.000
413	A	415	ARG	1	0.920	0.981	89.293	3.280	3.280	0.000	0.000	0.000	0.000
414	A	416	GLU	-1	-0.889	-0.970	92.099	-3.367	-3.367	0.000	0.000	0.000	0.000
415	A	417	LEU	0	0.044	0.033	84.581	-0.003	-0.003	0.000	0.000	0.000	0.000
416	A	418	CYS	0	-0.049	0.022	88.729	-0.019	-0.019	0.000	0.000	0.000	0.000
417	A	419	ILE	0	0.003	-0.004	89.706	0.001	0.001	0.000	0.000	0.000	0.000
418	A	420	ASN	0	-0.012	-0.008	89.195	-0.029	-0.029	0.000	0.000	0.000	0.000
419	A	421	THR	0	0.014	-0.004	85.091	-0.017	-0.017	0.000	0.000	0.000	0.000
420	A	422	MET	0	-0.010	-0.003	88.077	-0.015	-0.015	0.000	0.000	0.000	0.000
421	A	423	ALA	0	0.010	0.014	89.491	0.013	0.013	0.000	0.000	0.000	0.000
422	A	424	LYS	1	0.949	0.978	83.466	3.714	3.714	0.000	0.000	0.000	0.000
423	A	425	PHE	0	-0.024	-0.007	82.768	-0.010	-0.010	0.000	0.000	0.000	0.000
424	A	426	TYR	0	0.019	-0.005	87.404	0.004	0.004	0.000	0.000	0.000	0.000
425	A	427	SER	0	-0.033	-0.012	90.312	-0.010	-0.010	0.000	0.000	0.000	0.000
426	A	428	ASN	0	0.053	0.001	85.175	0.021	0.021	0.000	0.000	0.000	0.000
427	A	429	SER	0	-0.082	-0.027	86.042	-0.038	-0.038	0.000	0.000	0.000	0.000
428	A	430	LEU	0	-0.043	-0.023	87.083	0.013	0.013	0.000	0.000	0.000	0.000
429	A	431	ASN	0	-0.106	-0.048	88.096	0.036	0.036	0.000	0.000	0.000	0.000
430	A	432	GLU	-1	-0.894	-0.942	82.109	-3.795	-3.795	0.000	0.000	0.000	0.000
431	A	433	ILE	0	-0.071	-0.009	82.253	-0.039	-0.039	0.000	0.000	0.000	0.000
432	A	434	GLU	-1	-0.861	-0.926	84.854	-3.494	-3.494	0.000	0.000	0.000	0.000
433	A	435	ARG	1	0.827	0.893	86.022	3.377	3.377	0.000	0.000	0.000	0.000
434	A	436	THR	0	0.024	-0.001	83.415	-0.006	-0.006	0.000	0.000	0.000	0.000
435	A	437	TYR	0	0.001	-0.009	85.530	0.049	0.049	0.000	0.000	0.000	0.000
436	A	438	GLN	0	0.037	0.016	79.462	0.020	0.020	0.000	0.000	0.000	0.000
437	A	439	ASN	0	0.046	0.015	83.186	0.026	0.026	0.000	0.000	0.000	0.000
438	A	440	LYS	1	0.885	0.936	84.750	3.495	3.495	0.000	0.000	0.000	0.000
439	A	441	GLU	-1	-0.934	-0.966	85.879	-3.489	-3.489	0.000	0.000	0.000	0.000
440	A	442	ILE	0	0.027	0.021	83.541	0.018	0.018	0.000	0.000	0.000	0.000
441	A	443	TRP	0	0.005	-0.009	86.709	0.038	0.038	0.000	0.000	0.000	0.000
442	A	444	GLU	-1	-0.969	-0.961	89.681	-3.337	-3.337	0.000	0.000	0.000	0.000
443	A	445	ILE	0	-0.059	-0.047	88.190	0.034	0.034	0.000	0.000	0.000	0.000
444	A	446	ILE	0	0.021	0.001	86.863	0.021	0.021	0.000	0.000	0.000	0.000
445	A	447	ASP	-1	-0.771	-0.887	90.801	-3.324	-3.324	0.000	0.000	0.000	0.000
446	A	448	THR	0	-0.048	-0.009	94.098	0.054	0.054	0.000	0.000	0.000	0.000
447	A	449	ILE	0	-0.018	0.023	90.310	0.023	0.023	0.000	0.000	0.000	0.000
448	A	450	PRO	0	0.023	0.032	94.877	0.021	0.021	0.000	0.000	0.000	0.000
449	A	451	SER	0	0.049	0.029	97.973	0.037	0.037	0.000	0.000	0.000	0.000
450	A	452	THR	0	-0.018	-0.003	95.548	0.031	0.031	0.000	0.000	0.000	0.000
451	A	453	LEU	0	0.016	-0.009	94.774	0.015	0.015	0.000	0.000	0.000	0.000
452	A	454	TYR	0	0.037	0.014	98.614	0.028	0.028	0.000	0.000	0.000	0.000
453	A	455	ASN	0	-0.152	-0.120	101.162	0.057	0.057	0.000	0.000	0.000	0.000
454	A	456	LEU	0	-0.012	-0.003	97.132	0.020	0.020	0.000	0.000	0.000	0.000
455	A	457	TYR	0	-0.029	-0.058	101.704	0.015	0.015	0.000	0.000	0.000	0.000
456	A	458	TYR	0	-0.129	-0.064	104.995	0.040	0.040	0.000	0.000	0.000	0.000
457	A	459	ILE	0	-0.116	-0.050	101.789	0.017	0.017	0.000	0.000	0.000	0.000
458	A	460	ASN	0	-0.033	-0.021	105.126	0.007	0.007	0.000	0.000	0.000	0.000
459	A	461	ASP	-1	-0.800	-0.867	102.666	-3.097	-3.097	0.000	0.000	0.000	0.000
460	A	462	LEU	0	0.001	0.011	104.598	-0.007	-0.007	0.000	0.000	0.000	0.000
461	A	463	ASN	0	0.050	0.011	100.016	-0.012	-0.012	0.000	0.000	0.000	0.000
462	A	464	ILE	0	-0.034	-0.028	98.696	-0.025	-0.025	0.000	0.000	0.000	0.000
463	A	465	ASN	0	0.001	-0.010	100.664	-0.029	-0.029	0.000	0.000	0.000	0.000
464	A	466	GLU	-1	-0.827	-0.898	101.854	-3.068	-3.068	0.000	0.000	0.000	0.000
465	A	467	GLN	0	0.040	0.035	94.444	-0.042	-0.042	0.000	0.000	0.000	0.000
466	A	468	VAL	0	0.020	0.033	98.187	-0.025	-0.025	0.000	0.000	0.000	0.000
467	A	469	ASP	-1	-0.773	-0.835	99.511	-3.030	-3.030	0.000	0.000	0.000	0.000
468	A	470	SER	0	-0.121	-0.104	97.790	-0.015	-0.015	0.000	0.000	0.000	0.000
469	A	471	VAL	0	0.034	0.008	94.196	-0.018	-0.018	0.000	0.000	0.000	0.000
470	A	472	ILE	0	-0.006	-0.008	96.147	-0.023	-0.023	0.000	0.000	0.000	0.000
471	A	473	PHE	0	-0.042	-0.039	97.962	-0.003	-0.003	0.000	0.000	0.000	0.000
472	A	474	GLU	-1	-0.941	-0.947	93.406	-3.359	-3.359	0.000	0.000	0.000	0.000
473	A	475	TYR	0	-0.020	-0.008	90.375	-0.035	-0.035	0.000	0.000	0.000	0.000
474	A	476	LEU	0	-0.047	-0.016	93.845	-0.009	-0.009	0.000	0.000	0.000	0.000
475	A	477	LEU	0	-0.065	-0.028	96.274	0.011	0.011	0.000	0.000	0.000	0.000
476	A	478	PRO	0	0.033	0.051	95.810	0.016	0.016	0.000	0.000	0.000	0.000
477	A	479	PHE	0	0.028	-0.021	97.916	0.037	0.037	0.000	0.000	0.000	0.000
478	A	480	GLU	-1	-0.970	-0.946	94.370	-3.302	-3.302	0.000	0.000	0.000	0.000
479	A	481	PRO	0	-0.006	-0.039	94.854	-0.004	-0.004	0.000	0.000	0.000	0.000
480	A	482	ASP	-1	-0.831	-0.926	97.680	-3.090	-3.090	0.000	0.000	0.000	0.000
481	A	483	ASN	0	-0.055	-0.075	100.538	0.004	0.004	0.000	0.000	0.000	0.000
482	A	484	ASP	-1	-0.847	-0.912	101.494	-3.021	-3.021	0.000	0.000	0.000	0.000
483	A	485	LYS	1	0.970	0.982	93.207	3.333	3.333	0.000	0.000	0.000	0.000
484	A	486	ARG	1	0.932	1.004	99.448	3.017	3.017	0.000	0.000	0.000	0.000
485	A	487	VAL	0	0.039	0.021	100.817	-0.002	-0.002	0.000	0.000	0.000	0.000
486	A	488	HIS	0	0.013	0.008	96.003	0.018	0.018	0.000	0.000	0.000	0.000
487	A	489	ARG	1	0.995	0.995	92.268	3.326	3.326	0.000	0.000	0.000	0.000
488	A	490	LEU	0	0.038	0.083	98.619	-0.006	-0.006	0.000	0.000	0.000	0.000
489	A	491	LEU	0	0.003	-0.009	101.590	0.009	0.009	0.000	0.000	0.000	0.000
490	A	492	THR	0	-0.049	-0.077	96.805	-0.012	-0.012	0.000	0.000	0.000	0.000
491	A	493	VAL	0	0.014	0.058	97.356	-0.018	-0.018	0.000	0.000	0.000	0.000
492	A	494	LEU	0	-0.042	-0.035	99.211	0.006	0.006	0.000	0.000	0.000	0.000
493	A	495	SER	0	-0.119	-0.098	98.682	0.011	0.011	0.000	0.000	0.000	0.000
494	A	496	HIS	0	-0.061	-0.017	96.692	0.020	0.020	0.000	0.000	0.000	0.000
495	A	497	PHE	0	0.032	0.008	100.129	-0.012	-0.012	0.000	0.000	0.000	0.000
496	A	498	ASP	-1	-0.798	-0.892	102.758	-3.036	-3.036	0.000	0.000	0.000	0.000
497	A	499	LYS	1	0.952	0.946	104.735	2.829	2.829	0.000	0.000	0.000	0.000
498	A	500	LYS	1	0.967	0.992	105.670	2.998	2.998	0.000	0.000	0.000	0.000
499	A	501	ALA	0	0.085	0.073	103.521	0.017	0.017	0.000	0.000	0.000	0.000
500	A	502	PHE	0	0.008	0.006	105.440	0.013	0.013	0.000	0.000	0.000	0.000
501	A	503	THR	0	-0.010	-0.016	108.231	0.011	0.011	0.000	0.000	0.000	0.000
502	A	504	SER	0	-0.037	-0.019	106.610	0.011	0.011	0.000	0.000	0.000	0.000
503	A	505	PHE	0	0.033	0.021	105.411	0.010	0.010	0.000	0.000	0.000	0.000
504	A	506	PHE	0	-0.012	-0.013	107.827	0.003	0.003	0.000	0.000	0.000	0.000
505	A	507	ALA	0	-0.010	0.000	111.341	0.019	0.019	0.000	0.000	0.000	0.000
506	A	508	PHE	0	-0.018	-0.015	106.225	0.024	0.024	0.000	0.000	0.000	0.000
507	A	509	ASN	0	0.073	0.015	109.212	-0.012	-0.012	0.000	0.000	0.000	0.000
508	A	510	ALA	0	-0.036	-0.013	111.941	0.021	0.021	0.000	0.000	0.000	0.000
509	A	511	ARG	1	0.870	0.937	108.308	2.909	2.909	0.000	0.000	0.000	0.000
510	A	512	GLN	0	0.039	0.027	108.586	0.031	0.031	0.000	0.000	0.000	0.000
511	A	513	ILE	0	0.028	0.030	113.634	0.011	0.011	0.000	0.000	0.000	0.000
512	A	514	LYS	1	0.925	0.963	117.169	2.675	2.675	0.000	0.000	0.000	0.000
513	A	515	ILE	0	-0.015	0.001	111.957	0.014	0.014	0.000	0.000	0.000	0.000
514	A	516	SER	0	-0.044	-0.038	115.624	0.014	0.014	0.000	0.000	0.000	0.000
515	A	517	PHE	0	-0.056	-0.043	116.685	0.018	0.018	0.000	0.000	0.000	0.000
516	A	518	ALA	0	-0.038	-0.013	117.451	0.022	0.022	0.000	0.000	0.000	0.000
517	A	519	ILE	0	0.046	0.008	113.622	0.009	0.009	0.000	0.000	0.000	0.000
518	A	520	SER	0	0.021	0.016	117.076	0.015	0.015	0.000	0.000	0.000	0.000
519	A	521	LYS	1	0.944	0.965	119.631	2.562	2.562	0.000	0.000	0.000	0.000
520	A	522	TYR	0	0.001	0.017	115.415	0.011	0.011	0.000	0.000	0.000	0.000
521	A	523	ILE	0	0.038	0.018	115.670	0.007	0.007	0.000	0.000	0.000	0.000
522	A	524	ASP	-1	-0.919	-0.963	119.758	-2.569	-2.569	0.000	0.000	0.000	0.000
523	A	525	PHE	0	-0.074	-0.062	122.760	0.031	0.031	0.000	0.000	0.000	0.000
524	A	526	SER	0	-0.011	-0.004	118.189	0.013	0.013	0.000	0.000	0.000	0.000
525	A	527	LYS	1	0.914	0.970	121.344	2.553	2.553	0.000	0.000	0.000	0.000
526	A	528	PHE	0	-0.070	-0.025	122.897	0.018	0.018	0.000	0.000	0.000	0.000
527	A	529	LEU	0	-0.037	-0.031	121.782	0.018	0.018	0.000	0.000	0.000	0.000
528	A	530	ASN	0	0.025	0.048	122.176	-0.022	-0.022	0.000	0.000	0.000	0.000
529	A	531	ASN	0	-0.048	-0.034	124.247	-0.011	-0.011	0.000	0.000	0.000	0.000
530	A	532	GLN	0	0.013	-0.008	127.669	0.009	0.009	0.000	0.000	0.000	0.000
531	A	533	GLU	-1	-0.821	-0.876	129.736	-2.424	-2.424	0.000	0.000	0.000	0.000
532	A	534	SER	0	-0.081	-0.084	131.287	0.032	0.032	0.000	0.000	0.000	0.000
533	A	535	MET	0	-0.002	0.023	130.758	-0.011	-0.011	0.000	0.000	0.000	0.000
534	A	536	SER	0	-0.034	-0.038	132.161	-0.009	-0.009	0.000	0.000	0.000	0.000
535	A	537	SER	0	-0.021	0.004	134.853	0.011	0.011	0.000	0.000	0.000	0.000
536	A	538	SER	0	-0.004	0.016	135.179	0.009	0.009	0.000	0.000	0.000	0.000
537	A	539	GLN	0	0.070	0.007	132.219	-0.010	-0.010	0.000	0.000	0.000	0.000
538	A	540	GLY	0	0.030	0.057	131.489	-0.016	-0.016	0.000	0.000	0.000	0.000
539	A	541	PRO	0	0.003	0.000	131.090	-0.019	-0.019	0.000	0.000	0.000	0.000
540	A	542	ILE	0	-0.023	-0.020	131.862	-0.006	-0.006	0.000	0.000	0.000	0.000
541	A	543	VAL	0	0.000	-0.015	127.724	-0.015	-0.015	0.000	0.000	0.000	0.000
542	A	544	MET	0	0.045	0.036	122.681	-0.025	-0.025	0.000	0.000	0.000	0.000
543	A	545	ASN	0	0.030	0.000	125.326	-0.043	-0.043	0.000	0.000	0.000	0.000
544	A	546	LYS	1	0.950	0.984	126.404	2.510	2.510	0.000	0.000	0.000	0.000
545	A	547	TYR	0	0.003	-0.001	118.647	-0.014	-0.014	0.000	0.000	0.000	0.000
546	A	548	ASN	0	0.024	0.015	121.144	-0.041	-0.041	0.000	0.000	0.000	0.000
547	A	549	GLN	0	-0.028	-0.012	120.810	-0.015	-0.015	0.000	0.000	0.000	0.000
548	A	550	THR	0	-0.108	-0.097	120.376	-0.005	-0.005	0.000	0.000	0.000	0.000
549	A	551	LEU	0	0.014	0.005	116.551	-0.019	-0.019	0.000	0.000	0.000	0.000
550	A	552	GLN	0	0.047	0.022	116.177	-0.034	-0.034	0.000	0.000	0.000	0.000
551	A	553	TRP	0	-0.052	-0.017	116.170	-0.018	-0.018	0.000	0.000	0.000	0.000
552	A	554	LEU	0	-0.006	0.015	113.116	-0.015	-0.015	0.000	0.000	0.000	0.000
553	A	555	ALA	0	-0.002	0.007	111.987	-0.029	-0.029	0.000	0.000	0.000	0.000
554	A	556	SER	0	-0.085	-0.065	112.049	-0.018	-0.018	0.000	0.000	0.000	0.000
555	A	557	GLY	0	-0.029	-0.013	110.832	-0.008	-0.008	0.000	0.000	0.000	0.000
556	A	558	LEU	0	-0.037	-0.028	106.951	-0.025	-0.025	0.000	0.000	0.000	0.000
557	A	559	SER	0	-0.032	-0.036	103.626	0.016	0.016	0.000	0.000	0.000	0.000
558	A	560	ASP	-1	-0.833	-0.903	104.719	-3.015	-3.015	0.000	0.000	0.000	0.000
559	A	561	SER	0	0.041	0.016	106.765	0.002	0.002	0.000	0.000	0.000	0.000
560	A	562	THR	0	-0.055	-0.045	108.401	0.015	0.015	0.000	0.000	0.000	0.000
561	A	563	LYS	1	0.947	0.982	102.142	3.095	3.095	0.000	0.000	0.000	0.000
562	A	564	ALA	0	-0.061	-0.026	108.105	-0.002	-0.002	0.000	0.000	0.000	0.000
563	A	565	ILE	0	-0.054	-0.035	110.298	0.015	0.015	0.000	0.000	0.000	0.000
564	A	566	ASP	-1	-0.872	-0.938	110.315	-2.851	-2.851	0.000	0.000	0.000	0.000
565	A	567	ALA	0	0.003	0.012	108.658	0.004	0.004	0.000	0.000	0.000	0.000
566	A	568	LEU	0	0.021	0.039	110.493	0.007	0.007	0.000	0.000	0.000	0.000
567	A	569	GLU	-1	-0.733	-0.848	113.429	-2.672	-2.672	0.000	0.000	0.000	0.000
568	A	570	THR	0	-0.068	-0.067	111.114	0.008	0.008	0.000	0.000	0.000	0.000
569	A	571	ILE	0	0.003	0.007	110.345	0.000	0.000	0.000	0.000	0.000	0.000
570	A	572	LYS	1	0.880	0.953	113.771	2.659	2.659	0.000	0.000	0.000	0.000
571	A	573	GLN	0	-0.092	-0.051	114.222	0.006	0.006	0.000	0.000	0.000	0.000
572	A	574	PHE	0	-0.099	-0.047	109.315	-0.001	-0.001	0.000	0.000	0.000	0.000
573	A	575	ASN	0	-0.024	-0.030	114.994	0.019	0.019	0.000	0.000	0.000	0.000
574	A	576	ASP	-1	-0.820	-0.914	112.710	-2.810	-2.810	0.000	0.000	0.000	0.000
575	A	577	GLU	-1	-0.878	-0.937	115.892	-2.674	-2.674	0.000	0.000	0.000	0.000
576	A	578	ARG	1	0.826	0.918	108.526	2.879	2.879	0.000	0.000	0.000	0.000
577	A	579	ILE	0	0.029	0.002	109.573	-0.007	-0.007	0.000	0.000	0.000	0.000
578	A	580	PHE	0	0.038	0.020	112.257	-0.007	-0.007	0.000	0.000	0.000	0.000
579	A	581	TYR	0	0.013	0.010	113.515	0.009	0.009	0.000	0.000	0.000	0.000
580	A	582	LEU	0	-0.034	-0.025	108.272	-0.001	-0.001	0.000	0.000	0.000	0.000
581	A	583	LEU	0	0.008	0.011	110.956	-0.005	-0.005	0.000	0.000	0.000	0.000
582	A	584	ASN	0	-0.004	-0.026	112.507	-0.001	-0.001	0.000	0.000	0.000	0.000
583	A	585	ALA	0	0.017	0.015	112.927	0.008	0.008	0.000	0.000	0.000	0.000
584	A	586	CYS	0	-0.091	-0.044	109.345	-0.016	-0.016	0.000	0.000	0.000	0.000
585	A	587	VAL	0	-0.004	-0.004	111.772	-0.010	-0.010	0.000	0.000	0.000	0.000
586	A	588	THR	0	0.011	0.062	114.313	0.012	0.012	0.000	0.000	0.000	0.000
587	A	589	ASN	0	-0.001	-0.018	115.200	0.007	0.007	0.000	0.000	0.000	0.000
588	A	590	ASP	-1	-0.878	-0.945	115.408	-2.688	-2.688	0.000	0.000	0.000	0.000
589	A	591	ILE	0	0.015	0.022	110.955	0.006	0.006	0.000	0.000	0.000	0.000
590	A	592	PRO	0	-0.007	0.007	110.537	-0.024	-0.024	0.000	0.000	0.000	0.000
591	A	593	PHE	0	0.031	-0.015	102.326	-0.009	-0.009	0.000	0.000	0.000	0.000
592	A	594	LEU	0	0.022	0.009	103.103	-0.013	-0.013	0.000	0.000	0.000	0.000
593	A	595	THR	0	0.011	-0.002	105.584	-0.025	-0.025	0.000	0.000	0.000	0.000
594	A	596	PHE	0	0.063	0.040	104.857	-0.006	-0.006	0.000	0.000	0.000	0.000
595	A	597	LYS	1	0.964	0.990	97.654	3.191	3.191	0.000	0.000	0.000	0.000
596	A	598	ASN	0	0.000	-0.001	103.769	-0.049	-0.049	0.000	0.000	0.000	0.000
597	A	599	CYS	0	-0.034	-0.016	105.108	0.004	0.004	0.000	0.000	0.000	0.000
598	A	600	TYR	0	0.076	0.028	100.741	0.004	0.004	0.000	0.000	0.000	0.000
599	A	601	ASN	0	-0.007	-0.010	98.306	-0.020	-0.020	0.000	0.000	0.000	0.000
600	A	602	GLU	-1	-0.829	-0.909	102.137	-3.001	-3.001	0.000	0.000	0.000	0.000
601	A	603	LEU	0	-0.025	-0.006	104.118	0.000	0.000	0.000	0.000	0.000	0.000
602	A	604	VAL	0	-0.023	-0.021	100.638	0.000	0.000	0.000	0.000	0.000	0.000
603	A	605	SER	0	-0.069	-0.035	100.047	-0.014	-0.014	0.000	0.000	0.000	0.000
604	A	606	LYS	1	0.932	0.972	101.198	2.944	2.944	0.000	0.000	0.000	0.000
605	A	607	LEU	0	-0.035	0.000	103.888	0.008	0.008	0.000	0.000	0.000	0.000
606	A	608	GLN	0	-0.034	-0.026	97.514	-0.021	-0.021	0.000	0.000	0.000	0.000
607	A	609	THR	0	-0.047	-0.028	97.171	-0.002	-0.002	0.000	0.000	0.000	0.000
608	A	610	PRO	0	0.017	0.033	100.407	0.005	0.005	0.000	0.000	0.000	0.000
609	A	623	SER	0	0.046	0.010	108.248	0.007	0.007	0.000	0.000	0.000	0.000
610	A	624	ILE	0	-0.021	-0.012	102.476	-0.028	-0.028	0.000	0.000	0.000	0.000
611	A	625	MET	0	-0.034	-0.020	97.185	-0.002	-0.002	0.000	0.000	0.000	0.000
612	A	626	PRO	0	0.133	0.056	102.641	0.003	0.003	0.000	0.000	0.000	0.000
613	A	627	ARG	1	0.966	0.995	95.771	3.273	3.273	0.000	0.000	0.000	0.000
614	A	628	ASP	-1	-0.933	-0.975	100.731	-3.149	-3.149	0.000	0.000	0.000	0.000
615	A	629	ILE	0	0.130	0.057	102.628	0.001	0.001	0.000	0.000	0.000	0.000
616	A	630	ALA	0	-0.004	-0.002	101.168	0.016	0.016	0.000	0.000	0.000	0.000
617	A	631	LYS	1	0.908	0.954	97.578	3.237	3.237	0.000	0.000	0.000	0.000
618	A	632	VAL	0	0.007	0.011	101.581	0.001	0.001	0.000	0.000	0.000	0.000
619	A	633	ILE	0	0.021	-0.005	105.119	0.017	0.017	0.000	0.000	0.000	0.000
620	A	634	GLN	0	0.011	0.011	99.090	-0.002	-0.002	0.000	0.000	0.000	0.000
621	A	635	ILE	0	0.017	0.015	101.530	0.013	0.013	0.000	0.000	0.000	0.000
622	A	636	LEU	0	-0.035	-0.014	104.031	0.021	0.021	0.000	0.000	0.000	0.000
623	A	637	LEU	0	-0.007	-0.024	106.420	0.029	0.029	0.000	0.000	0.000	0.000
624	A	638	PHE	0	-0.036	0.003	99.963	0.019	0.019	0.000	0.000	0.000	0.000
625	A	639	ARG	1	0.819	0.905	105.198	2.991	2.991	0.000	0.000	0.000	0.000
626	A	640	ALA	0	-0.041	-0.033	108.650	0.029	0.029	0.000	0.000	0.000	0.000
627	A	641	SER	0	-0.011	0.011	108.262	0.018	0.018	0.000	0.000	0.000	0.000
628	A	642	PRO	0	-0.005	0.012	109.821	-0.012	-0.012	0.000	0.000	0.000	0.000
629	A	643	ILE	0	-0.026	-0.013	104.124	-0.009	-0.009	0.000	0.000	0.000	0.000
630	A	644	ILE	0	-0.003	-0.010	105.236	-0.011	-0.011	0.000	0.000	0.000	0.000
631	A	645	TYR	0	-0.054	-0.035	107.643	-0.003	-0.003	0.000	0.000	0.000	0.000
632	A	646	ASN	0	0.060	0.000	109.669	0.032	0.032	0.000	0.000	0.000	0.000
633	A	647	VAL	0	0.008	-0.003	108.776	0.007	0.007	0.000	0.000	0.000	0.000
634	A	648	SER	0	0.045	0.026	106.245	-0.008	-0.008	0.000	0.000	0.000	0.000
635	A	649	ASN	0	0.014	0.015	108.674	-0.020	-0.020	0.000	0.000	0.000	0.000
636	A	650	ILE	0	0.023	0.003	111.163	0.010	0.010	0.000	0.000	0.000	0.000
637	A	651	SER	0	-0.027	-0.006	105.994	-0.002	-0.002	0.000	0.000	0.000	0.000
638	A	652	VAL	0	-0.039	-0.026	107.701	-0.010	-0.010	0.000	0.000	0.000	0.000
639	A	653	LEU	0	-0.057	-0.025	109.467	0.014	0.014	0.000	0.000	0.000	0.000
640	A	654	LEU	0	-0.028	0.003	108.653	0.019	0.019	0.000	0.000	0.000	0.000
641	A	655	ASN	0	-0.012	-0.015	109.436	-0.034	-0.034	0.000	0.000	0.000	0.000
642	A	656	LEU	0	-0.015	-0.004	102.259	0.002	0.002	0.000	0.000	0.000	0.000
643	A	657	SER	0	-0.026	-0.041	105.096	-0.024	-0.024	0.000	0.000	0.000	0.000
644	A	658	ASN	0	-0.037	-0.008	106.809	0.025	0.025	0.000	0.000	0.000	0.000
645	A	659	ASN	0	0.080	0.040	108.076	0.035	0.035	0.000	0.000	0.000	0.000
646	A	660	SER	0	-0.060	-0.007	103.874	-0.043	-0.043	0.000	0.000	0.000	0.000
647	A	661	ASP	-1	-0.777	-0.896	102.493	-3.053	-3.053	0.000	0.000	0.000	0.000
648	A	662	ALA	0	0.032	0.002	104.171	0.017	0.017	0.000	0.000	0.000	0.000
649	A	663	LYS	1	0.926	0.973	99.770	3.133	3.133	0.000	0.000	0.000	0.000
650	A	664	GLN	0	0.060	0.036	102.682	0.015	0.015	0.000	0.000	0.000	0.000
651	A	665	LEU	0	0.000	-0.005	105.153	0.017	0.017	0.000	0.000	0.000	0.000
652	A	666	ASP	-1	-0.876	-0.957	106.847	-2.914	-2.914	0.000	0.000	0.000	0.000
653	A	667	LEU	0	0.017	0.017	103.472	0.022	0.022	0.000	0.000	0.000	0.000
654	A	668	LYS	1	0.920	0.974	107.136	2.930	2.930	0.000	0.000	0.000	0.000
655	A	669	ARG	1	0.945	0.978	109.931	2.813	2.813	0.000	0.000	0.000	0.000
656	A	670	ARG	1	0.915	0.951	109.620	2.876	2.876	0.000	0.000	0.000	0.000
657	A	671	ILE	0	0.009	0.019	106.859	0.012	0.012	0.000	0.000	0.000	0.000
658	A	672	LEU	0	0.021	0.003	111.349	0.021	0.021	0.000	0.000	0.000	0.000
659	A	673	ASP	-1	-0.944	-0.972	114.303	-2.663	-2.663	0.000	0.000	0.000	0.000
660	A	674	ASP	-1	-0.824	-0.892	113.904	-2.737	-2.737	0.000	0.000	0.000	0.000
661	A	675	ILE	0	-0.016	-0.001	111.603	0.019	0.019	0.000	0.000	0.000	0.000
662	A	676	SER	0	-0.107	-0.060	115.923	0.025	0.025	0.000	0.000	0.000	0.000
663	A	677	LYS	1	0.869	0.924	118.756	2.648	2.648	0.000	0.000	0.000	0.000
664	A	678	VAL	0	-0.049	-0.011	115.745	0.020	0.020	0.000	0.000	0.000	0.000
665	A	679	ASN	0	0.030	-0.009	119.033	0.031	0.031	0.000	0.000	0.000	0.000
666	A	680	PRO	0	0.005	0.007	119.836	-0.012	-0.012	0.000	0.000	0.000	0.000
667	A	681	THR	0	-0.063	-0.037	121.406	0.009	0.009	0.000	0.000	0.000	0.000
668	A	682	LEU	0	0.092	0.068	115.677	0.006	0.006	0.000	0.000	0.000	0.000
669	A	683	PHE	0	-0.026	0.000	117.366	0.003	0.003	0.000	0.000	0.000	0.000
670	A	684	LYS	1	0.922	0.952	119.601	2.510	2.510	0.000	0.000	0.000	0.000
671	A	685	ASP	-1	-0.866	-0.931	121.314	-2.551	-2.551	0.000	0.000	0.000	0.000
672	A	686	GLN	0	0.069	0.031	116.264	0.015	0.015	0.000	0.000	0.000	0.000
673	A	687	ILE	0	0.058	0.067	119.380	0.001	0.001	0.000	0.000	0.000	0.000
674	A	688	ARG	1	0.886	0.950	120.892	2.520	2.520	0.000	0.000	0.000	0.000
675	A	689	THR	0	-0.105	-0.089	119.482	0.002	0.002	0.000	0.000	0.000	0.000
676	A	690	LEU	0	-0.016	-0.010	116.200	-0.002	-0.002	0.000	0.000	0.000	0.000
677	A	691	LYS	1	0.921	0.977	120.212	2.521	2.521	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:3:LYS)