FMO DATABASE

FMODB ID: 98J22

Calculation Name: 4FNV-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4FNV

Chain ID: A

ChEMBL ID:

UniProt ID: Q89YR9

Base Structure: X-ray

Registration Date: 2023-09-24

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptAll
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	659
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-15951725.453298
FMO2-HF: Nuclear repulsion	15689855.746308
FMO2-HF: Total energy	-261869.70699
FMO2-MP2: Total energy	-262639.522593

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:44:VAL)

Summations of interaction energy for fragment #1(A:44:VAL)

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.
-7.089	-2.085	2.066	-2.649	-4.421	-0.01

Interaction energy analysis for fragmet #1(A:44:VAL)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.001 / q_NPA : -0.003

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	46	ASP	-1	-0.817	-0.907	2.836	-6.380	-2.539	0.384	-1.943	-2.282	-0.009
4	A	47	PRO	0	0.009	-0.021	4.412	0.675	0.859	-0.001	-0.017	-0.166	0.000
5	A	48	GLN	0	0.021	0.018	7.209	0.369	0.369	0.000	0.000	0.000	0.000
6	A	49	VAL	0	-0.006	-0.008	8.584	0.238	0.238	0.000	0.000	0.000	0.000
7	A	50	PHE	0	-0.041	-0.028	7.080	0.213	0.213	0.000	0.000	0.000	0.000
8	A	51	GLU	-1	-0.840	-0.901	12.059	-0.441	-0.441	0.000	0.000	0.000	0.000
9	A	52	ALA	0	0.012	0.019	13.301	0.108	0.108	0.000	0.000	0.000	0.000
10	A	53	ILE	0	-0.006	0.000	14.388	0.101	0.101	0.000	0.000	0.000	0.000
11	A	54	ASN	0	0.027	0.007	16.357	0.017	0.017	0.000	0.000	0.000	0.000
12	A	55	LEU	0	0.014	-0.002	13.937	0.026	0.026	0.000	0.000	0.000	0.000
13	A	56	ASN	0	-0.043	-0.024	18.025	0.046	0.046	0.000	0.000	0.000	0.000
14	A	57	TYR	0	0.011	0.026	21.041	0.033	0.033	0.000	0.000	0.000	0.000
15	A	58	PRO	0	-0.008	-0.016	22.154	-0.008	-0.008	0.000	0.000	0.000	0.000
16	A	59	GLY	0	-0.005	-0.004	22.902	-0.007	-0.007	0.000	0.000	0.000	0.000
17	A	60	LEU	0	-0.021	-0.006	17.339	-0.023	-0.023	0.000	0.000	0.000	0.000
18	A	61	GLU	-1	-0.838	-0.915	18.432	-0.269	-0.269	0.000	0.000	0.000	0.000
19	A	62	LYS	1	0.990	0.982	18.091	0.168	0.168	0.000	0.000	0.000	0.000
20	A	63	VAL	0	-0.017	0.005	13.157	-0.005	-0.005	0.000	0.000	0.000	0.000
21	A	64	LYS	1	0.851	0.940	14.308	0.244	0.244	0.000	0.000	0.000	0.000
22	A	65	GLU	-1	-0.949	-0.970	16.265	-0.170	-0.170	0.000	0.000	0.000	0.000
23	A	66	PHE	0	-0.025	-0.020	12.645	0.036	0.036	0.000	0.000	0.000	0.000
24	A	67	TYR	0	-0.054	-0.037	10.212	0.002	0.002	0.000	0.000	0.000	0.000
25	A	68	GLU	-1	-0.908	-0.972	12.719	-0.270	-0.270	0.000	0.000	0.000	0.000
26	A	69	ALA	0	-0.060	-0.017	15.143	0.037	0.037	0.000	0.000	0.000	0.000
27	A	70	GLY	0	-0.012	-0.003	11.518	0.055	0.055	0.000	0.000	0.000	0.000
28	A	71	GLU	-1	-0.910	-0.957	9.781	0.038	0.038	0.000	0.000	0.000	0.000
29	A	72	HIS	0	0.014	-0.018	6.105	-0.256	-0.256	0.000	0.000	0.000	0.000
30	A	73	TYR	0	0.002	0.017	5.725	-0.224	-0.224	0.000	0.000	0.000	0.000
31	A	74	TYR	0	0.011	0.000	7.387	-0.108	-0.108	0.000	0.000	0.000	0.000
32	A	75	ALA	0	0.013	0.019	9.999	-0.010	-0.010	0.000	0.000	0.000	0.000
33	A	76	ALA	0	0.032	0.014	7.842	0.010	0.010	0.000	0.000	0.000	0.000
34	A	77	ASN	0	-0.013	-0.011	9.910	0.068	0.068	0.000	0.000	0.000	0.000
35	A	78	ALA	0	-0.042	-0.019	11.439	0.064	0.064	0.000	0.000	0.000	0.000
36	A	79	LEU	0	0.016	0.012	12.176	0.045	0.045	0.000	0.000	0.000	0.000
37	A	80	LEU	0	0.001	-0.005	10.797	0.036	0.036	0.000	0.000	0.000	0.000
38	A	81	GLU	-1	-0.865	-0.936	13.881	-0.190	-0.190	0.000	0.000	0.000	0.000
39	A	82	TYR	0	-0.062	-0.024	17.025	0.052	0.052	0.000	0.000	0.000	0.000
40	A	83	TYR	0	0.020	-0.033	15.382	0.011	0.011	0.000	0.000	0.000	0.000
41	A	84	ARG	1	0.748	0.846	13.587	0.330	0.330	0.000	0.000	0.000	0.000
42	A	85	THR	0	-0.112	-0.070	19.139	0.042	0.042	0.000	0.000	0.000	0.000
43	A	86	ARG	1	0.734	0.871	20.751	0.371	0.371	0.000	0.000	0.000	0.000
44	A	87	THR	0	-0.032	-0.032	23.504	0.007	0.007	0.000	0.000	0.000	0.000
45	A	88	ASN	0	-0.037	-0.029	23.885	0.018	0.018	0.000	0.000	0.000	0.000
46	A	89	VAL	0	0.014	0.031	24.743	0.002	0.002	0.000	0.000	0.000	0.000
47	A	90	THR	0	-0.039	-0.027	27.910	0.013	0.013	0.000	0.000	0.000	0.000
48	A	91	ASN	0	0.044	0.022	26.000	0.009	0.009	0.000	0.000	0.000	0.000
49	A	92	PRO	0	0.012	0.001	29.326	0.006	0.006	0.000	0.000	0.000	0.000
50	A	93	ASN	0	-0.075	-0.039	30.018	0.016	0.016	0.000	0.000	0.000	0.000
51	A	94	LEU	0	-0.046	-0.012	24.729	0.000	0.000	0.000	0.000	0.000	0.000
52	A	95	SER	0	0.006	0.008	29.272	0.003	0.003	0.000	0.000	0.000	0.000
53	A	96	LEU	0	0.004	-0.009	24.093	-0.001	-0.001	0.000	0.000	0.000	0.000
54	A	97	ILE	0	-0.014	-0.002	27.988	0.006	0.006	0.000	0.000	0.000	0.000
55	A	98	ASN	0	-0.043	-0.036	31.125	0.005	0.005	0.000	0.000	0.000	0.000
56	A	99	VAL	0	0.027	0.032	26.915	0.001	0.001	0.000	0.000	0.000	0.000
57	A	100	THR	0	-0.015	-0.006	30.173	0.009	0.009	0.000	0.000	0.000	0.000
58	A	101	ILE	0	-0.023	-0.006	27.529	-0.010	-0.010	0.000	0.000	0.000	0.000
59	A	102	SER	0	-0.028	-0.031	31.370	0.009	0.009	0.000	0.000	0.000	0.000
60	A	103	GLU	-1	-0.884	-0.959	32.547	-0.035	-0.035	0.000	0.000	0.000	0.000
61	A	104	ALA	0	0.010	0.004	33.214	0.001	0.001	0.000	0.000	0.000	0.000
62	A	105	GLU	-1	-0.801	-0.860	29.256	-0.100	-0.100	0.000	0.000	0.000	0.000
63	A	106	GLN	0	0.009	-0.018	27.400	-0.011	-0.011	0.000	0.000	0.000	0.000
64	A	107	ALA	0	0.024	0.017	28.622	0.003	0.003	0.000	0.000	0.000	0.000
65	A	108	LYS	1	0.855	0.931	27.250	0.098	0.098	0.000	0.000	0.000	0.000
66	A	109	ALA	0	-0.012	0.001	24.465	-0.004	-0.004	0.000	0.000	0.000	0.000
67	A	110	ASP	-1	-0.756	-0.864	24.015	-0.018	-0.018	0.000	0.000	0.000	0.000
68	A	111	TYR	0	-0.058	-0.046	25.848	0.013	0.013	0.000	0.000	0.000	0.000
69	A	112	ALA	0	-0.024	-0.005	22.148	0.006	0.006	0.000	0.000	0.000	0.000
70	A	113	LEU	0	-0.046	-0.009	20.749	0.002	0.002	0.000	0.000	0.000	0.000
71	A	114	VAL	0	-0.027	-0.012	22.772	0.022	0.022	0.000	0.000	0.000	0.000
72	A	115	ASP	-1	-0.895	-0.943	25.409	0.029	0.029	0.000	0.000	0.000	0.000
73	A	116	TYR	0	0.003	-0.014	17.617	-0.001	-0.001	0.000	0.000	0.000	0.000
74	A	117	ARG	1	0.798	0.896	23.714	-0.005	-0.005	0.000	0.000	0.000	0.000
75	A	118	PHE	0	0.027	0.002	19.998	-0.006	-0.006	0.000	0.000	0.000	0.000
76	A	119	HIS	0	0.057	0.023	25.454	0.009	0.009	0.000	0.000	0.000	0.000
77	A	120	VAL	0	-0.006	0.010	27.566	-0.014	-0.014	0.000	0.000	0.000	0.000
78	A	121	ASN	0	-0.024	-0.029	29.774	0.013	0.013	0.000	0.000	0.000	0.000
79	A	122	ASN	0	-0.028	-0.020	32.744	-0.002	-0.002	0.000	0.000	0.000	0.000
80	A	123	PHE	0	-0.002	0.001	32.893	0.006	0.006	0.000	0.000	0.000	0.000
81	A	124	TYR	0	-0.034	-0.027	33.250	-0.002	-0.002	0.000	0.000	0.000	0.000
82	A	125	GLU	-1	-0.793	-0.874	33.023	-0.009	-0.009	0.000	0.000	0.000	0.000
83	A	126	ASP	-1	-0.794	-0.879	35.949	-0.012	-0.012	0.000	0.000	0.000	0.000
84	A	127	LYS	1	0.874	0.928	37.351	0.045	0.045	0.000	0.000	0.000	0.000
85	A	128	GLU	-1	-0.956	-0.958	39.418	-0.017	-0.017	0.000	0.000	0.000	0.000
86	A	129	THR	0	-0.049	-0.052	36.976	-0.001	-0.001	0.000	0.000	0.000	0.000
87	A	130	LEU	0	-0.021	-0.006	34.632	-0.002	-0.002	0.000	0.000	0.000	0.000
88	A	131	LYS	1	0.872	0.949	33.060	0.006	0.006	0.000	0.000	0.000	0.000
89	A	132	PRO	0	0.001	0.000	29.116	-0.001	-0.001	0.000	0.000	0.000	0.000
90	A	133	TYR	0	-0.008	-0.017	30.825	0.008	0.008	0.000	0.000	0.000	0.000
91	A	134	SER	0	-0.037	-0.023	27.240	-0.004	-0.004	0.000	0.000	0.000	0.000
92	A	135	VAL	0	-0.002	0.004	23.508	-0.001	-0.001	0.000	0.000	0.000	0.000
93	A	136	LYS	1	0.852	0.927	24.152	-0.059	-0.059	0.000	0.000	0.000	0.000
94	A	137	GLN	0	-0.021	-0.019	24.541	-0.012	-0.012	0.000	0.000	0.000	0.000
95	A	138	ASP	-1	-0.899	-0.943	24.160	0.046	0.046	0.000	0.000	0.000	0.000
96	A	139	GLY	0	-0.050	-0.019	22.772	0.017	0.017	0.000	0.000	0.000	0.000
97	A	140	GLY	0	-0.001	0.001	20.250	0.012	0.012	0.000	0.000	0.000	0.000
98	A	141	ILE	0	-0.015	-0.007	17.776	-0.005	-0.005	0.000	0.000	0.000	0.000
99	A	142	ASN	0	-0.023	-0.003	20.972	-0.015	-0.015	0.000	0.000	0.000	0.000
100	A	143	TRP	0	0.041	-0.001	17.551	-0.016	-0.016	0.000	0.000	0.000	0.000
101	A	144	GLU	-1	-0.865	-0.933	22.770	-0.126	-0.126	0.000	0.000	0.000	0.000
102	A	145	TYR	0	-0.042	-0.008	26.133	0.007	0.007	0.000	0.000	0.000	0.000
103	A	146	SER	0	0.036	-0.002	28.201	-0.013	-0.013	0.000	0.000	0.000	0.000
104	A	147	PRO	0	-0.007	0.013	31.410	0.007	0.007	0.000	0.000	0.000	0.000
105	A	148	LYS	1	0.794	0.878	34.255	0.021	0.021	0.000	0.000	0.000	0.000
106	A	149	ASP	-1	-0.822	-0.891	37.292	-0.028	-0.028	0.000	0.000	0.000	0.000
107	A	150	ALA	0	-0.034	-0.001	34.961	-0.001	-0.001	0.000	0.000	0.000	0.000
108	A	151	SER	0	0.004	0.007	36.444	-0.003	-0.003	0.000	0.000	0.000	0.000
109	A	152	ASP	-1	-0.765	-0.871	33.788	-0.087	-0.087	0.000	0.000	0.000	0.000
110	A	153	GLU	-1	-0.823	-0.900	32.268	-0.123	-0.123	0.000	0.000	0.000	0.000
111	A	154	TYR	0	0.045	0.033	28.457	-0.005	-0.005	0.000	0.000	0.000	0.000
112	A	155	GLN	0	-0.004	-0.034	26.072	-0.019	-0.019	0.000	0.000	0.000	0.000
113	A	156	LYS	1	0.852	0.919	27.393	0.100	0.100	0.000	0.000	0.000	0.000
114	A	157	GLN	0	-0.036	-0.019	27.389	-0.019	-0.019	0.000	0.000	0.000	0.000
115	A	158	LEU	0	0.011	0.016	23.890	-0.010	-0.010	0.000	0.000	0.000	0.000
116	A	159	HIS	0	0.019	0.019	21.816	-0.039	-0.039	0.000	0.000	0.000	0.000
117	A	160	ARG	1	0.746	0.870	23.036	0.120	0.120	0.000	0.000	0.000	0.000
118	A	161	HIS	1	0.849	0.947	18.171	0.279	0.279	0.000	0.000	0.000	0.000
119	A	162	GLN	0	0.043	0.018	22.756	0.006	0.006	0.000	0.000	0.000	0.000
120	A	163	TRP	0	-0.023	-0.009	20.443	0.012	0.012	0.000	0.000	0.000	0.000
121	A	164	PHE	0	0.041	0.018	17.356	0.006	0.006	0.000	0.000	0.000	0.000
122	A	165	ILE	0	0.046	0.034	21.399	0.004	0.004	0.000	0.000	0.000	0.000
123	A	166	PRO	0	-0.050	-0.020	23.748	0.009	0.009	0.000	0.000	0.000	0.000
124	A	167	GLN	0	0.016	0.008	19.844	-0.011	-0.011	0.000	0.000	0.000	0.000
125	A	168	ALA	0	0.017	0.012	20.707	0.010	0.010	0.000	0.000	0.000	0.000
126	A	169	LYS	1	0.807	0.879	21.680	0.119	0.119	0.000	0.000	0.000	0.000
127	A	170	ALA	0	0.034	0.013	24.173	0.010	0.010	0.000	0.000	0.000	0.000
128	A	171	TYR	0	-0.068	-0.032	18.631	-0.002	-0.002	0.000	0.000	0.000	0.000
129	A	172	ARG	1	0.810	0.905	22.173	0.175	0.175	0.000	0.000	0.000	0.000
130	A	173	VAL	0	-0.038	-0.014	24.400	0.006	0.006	0.000	0.000	0.000	0.000
131	A	174	SER	0	-0.050	-0.046	25.256	0.013	0.013	0.000	0.000	0.000	0.000
132	A	175	GLY	0	-0.010	0.005	23.095	0.012	0.012	0.000	0.000	0.000	0.000
133	A	176	ASP	-1	-0.834	-0.913	21.937	0.028	0.028	0.000	0.000	0.000	0.000
134	A	177	GLU	-1	-0.729	-0.845	16.367	-0.083	-0.083	0.000	0.000	0.000	0.000
135	A	178	LYS	1	0.828	0.928	17.340	-0.013	-0.013	0.000	0.000	0.000	0.000
136	A	179	TYR	0	-0.052	-0.052	18.430	-0.006	-0.006	0.000	0.000	0.000	0.000
137	A	180	ILE	0	-0.002	0.006	14.063	-0.023	-0.023	0.000	0.000	0.000	0.000
138	A	181	GLN	0	-0.060	-0.041	13.397	-0.042	-0.042	0.000	0.000	0.000	0.000
139	A	182	SER	0	0.019	0.024	13.931	-0.015	-0.015	0.000	0.000	0.000	0.000
140	A	183	TRP	0	0.023	0.014	13.807	-0.043	-0.043	0.000	0.000	0.000	0.000
141	A	184	ILE	0	-0.008	-0.010	9.353	-0.047	-0.047	0.000	0.000	0.000	0.000
142	A	185	GLU	-1	-0.878	-0.921	11.480	-0.057	-0.057	0.000	0.000	0.000	0.000
143	A	186	VAL	0	0.004	-0.005	12.965	-0.026	-0.026	0.000	0.000	0.000	0.000
144	A	187	TYR	0	-0.074	-0.052	13.410	-0.009	-0.009	0.000	0.000	0.000	0.000
145	A	188	LYS	1	0.953	0.982	5.887	0.843	0.843	0.000	0.000	0.000	0.000
146	A	189	ASN	0	0.007	0.016	10.996	-0.020	-0.020	0.000	0.000	0.000	0.000
147	A	190	TRP	0	-0.008	-0.016	13.684	0.007	0.007	0.000	0.000	0.000	0.000
148	A	191	ILE	0	0.014	-0.001	11.110	0.011	0.011	0.000	0.000	0.000	0.000
149	A	192	GLU	-1	-0.958	-0.966	10.219	-0.302	-0.302	0.000	0.000	0.000	0.000
150	A	193	ASN	0	-0.096	-0.056	12.731	0.071	0.071	0.000	0.000	0.000	0.000
151	A	194	ASN	0	-0.074	-0.038	16.037	0.055	0.055	0.000	0.000	0.000	0.000
152	A	195	PRO	0	0.059	0.040	15.847	-0.040	-0.040	0.000	0.000	0.000	0.000
153	A	196	LYS	1	0.826	0.914	17.085	0.500	0.500	0.000	0.000	0.000	0.000
154	A	197	PRO	0	-0.044	-0.022	19.370	0.009	0.009	0.000	0.000	0.000	0.000
155	A	198	THR	0	-0.023	-0.015	20.694	-0.006	-0.006	0.000	0.000	0.000	0.000
156	A	199	THR	0	-0.038	-0.029	23.049	0.012	0.012	0.000	0.000	0.000	0.000
157	A	200	GLY	0	0.028	0.025	25.852	0.016	0.016	0.000	0.000	0.000	0.000
158	A	201	PRO	0	0.007	0.012	25.810	-0.014	-0.014	0.000	0.000	0.000	0.000
159	A	202	ASN	0	-0.019	-0.006	23.753	0.016	0.016	0.000	0.000	0.000	0.000
160	A	203	THR	0	0.032	-0.004	27.742	-0.005	-0.005	0.000	0.000	0.000	0.000
161	A	204	THR	0	-0.045	-0.015	26.607	0.002	0.002	0.000	0.000	0.000	0.000
162	A	205	SER	0	0.113	0.073	21.521	-0.009	-0.009	0.000	0.000	0.000	0.000
163	A	206	TRP	0	0.026	-0.021	17.577	-0.015	-0.015	0.000	0.000	0.000	0.000
164	A	207	TRP	0	0.027	0.036	24.092	0.010	0.010	0.000	0.000	0.000	0.000
165	A	208	GLN	0	0.066	0.001	26.821	-0.006	-0.006	0.000	0.000	0.000	0.000
166	A	209	LEU	0	0.012	0.017	27.676	-0.009	-0.009	0.000	0.000	0.000	0.000
167	A	210	GLN	0	-0.027	-0.007	24.590	0.008	0.008	0.000	0.000	0.000	0.000
168	A	211	VAL	0	0.000	0.020	21.939	-0.011	-0.011	0.000	0.000	0.000	0.000
169	A	212	SER	0	0.036	0.010	23.623	-0.019	-0.019	0.000	0.000	0.000	0.000
170	A	213	THR	0	-0.038	-0.032	25.695	0.001	0.001	0.000	0.000	0.000	0.000
171	A	214	ARG	1	0.809	0.893	19.482	0.317	0.317	0.000	0.000	0.000	0.000
172	A	215	ILE	0	-0.020	0.014	21.152	-0.031	-0.031	0.000	0.000	0.000	0.000
173	A	216	GLY	0	0.038	0.015	22.607	-0.008	-0.008	0.000	0.000	0.000	0.000
174	A	217	ASP	-1	-0.867	-0.937	21.875	-0.215	-0.215	0.000	0.000	0.000	0.000
175	A	218	GLN	0	0.006	-0.003	16.560	-0.067	-0.067	0.000	0.000	0.000	0.000
176	A	219	VAL	0	0.008	0.008	19.432	-0.024	-0.024	0.000	0.000	0.000	0.000
177	A	220	GLN	0	-0.047	-0.035	21.819	0.029	0.029	0.000	0.000	0.000	0.000
178	A	221	LEU	0	-0.045	-0.024	18.023	0.007	0.007	0.000	0.000	0.000	0.000
179	A	222	LEU	0	0.031	0.030	15.205	0.001	0.001	0.000	0.000	0.000	0.000
180	A	223	GLU	-1	-0.773	-0.865	17.692	-0.300	-0.300	0.000	0.000	0.000	0.000
181	A	224	TYR	0	-0.032	-0.034	20.719	0.039	0.039	0.000	0.000	0.000	0.000
182	A	225	PHE	0	0.043	0.021	15.989	0.037	0.037	0.000	0.000	0.000	0.000
183	A	226	LYS	1	0.850	0.938	15.139	0.297	0.297	0.000	0.000	0.000	0.000
184	A	227	ASN	0	-0.014	-0.014	15.472	-0.030	-0.030	0.000	0.000	0.000	0.000
185	A	228	SER	0	-0.015	-0.004	15.036	0.028	0.028	0.000	0.000	0.000	0.000
186	A	229	VAL	0	0.003	-0.018	13.917	-0.052	-0.052	0.000	0.000	0.000	0.000
187	A	230	ASN	0	-0.017	-0.018	11.064	0.103	0.103	0.000	0.000	0.000	0.000
188	A	231	PHE	0	-0.039	-0.007	10.032	-0.093	-0.093	0.000	0.000	0.000	0.000
189	A	232	THR	0	-0.032	-0.041	5.521	-0.093	-0.093	0.000	0.000	0.000	0.000
190	A	233	PRO	0	0.051	0.014	6.808	-0.238	-0.238	0.000	0.000	0.000	0.000
191	A	234	GLU	-1	-0.836	-0.904	2.329	-2.280	-1.400	1.684	-0.671	-1.893	-0.001
192	A	235	TRP	0	-0.006	0.018	4.357	-0.389	-0.290	-0.001	-0.018	-0.080	0.000
193	A	236	LEU	0	0.018	0.019	6.754	0.118	0.118	0.000	0.000	0.000	0.000
194	A	237	SER	0	-0.030	-0.022	5.819	-0.226	-0.226	0.000	0.000	0.000	0.000
195	A	238	THR	0	0.035	0.008	5.749	0.295	0.295	0.000	0.000	0.000	0.000
196	A	239	PHE	0	-0.019	-0.006	8.199	0.383	0.383	0.000	0.000	0.000	0.000
197	A	240	LEU	0	-0.003	-0.007	11.494	0.186	0.186	0.000	0.000	0.000	0.000
198	A	241	VAL	0	-0.005	0.006	8.889	0.190	0.190	0.000	0.000	0.000	0.000
199	A	242	GLU	-1	-0.785	-0.903	11.768	-0.506	-0.506	0.000	0.000	0.000	0.000
200	A	243	PHE	0	-0.040	-0.016	13.663	0.151	0.151	0.000	0.000	0.000	0.000
201	A	244	ALA	0	-0.003	-0.002	15.119	0.084	0.084	0.000	0.000	0.000	0.000
202	A	245	GLU	-1	-0.813	-0.882	14.119	-0.479	-0.479	0.000	0.000	0.000	0.000
203	A	246	GLN	0	-0.058	-0.052	16.965	0.136	0.136	0.000	0.000	0.000	0.000
204	A	247	ALA	0	0.034	0.007	19.798	0.050	0.050	0.000	0.000	0.000	0.000
205	A	248	ASP	-1	-0.792	-0.877	19.021	-0.412	-0.412	0.000	0.000	0.000	0.000
206	A	249	PHE	0	0.009	0.014	21.095	0.039	0.039	0.000	0.000	0.000	0.000
207	A	250	LEU	0	-0.061	-0.031	22.789	0.034	0.034	0.000	0.000	0.000	0.000
208	A	251	VAL	0	-0.023	-0.018	24.883	0.026	0.026	0.000	0.000	0.000	0.000
209	A	252	ASP	-1	-0.937	-0.957	22.939	-0.285	-0.285	0.000	0.000	0.000	0.000
210	A	253	TYR	0	-0.009	-0.009	24.013	0.019	0.019	0.000	0.000	0.000	0.000
211	A	254	PRO	0	0.031	0.022	28.534	0.001	0.001	0.000	0.000	0.000	0.000
212	A	255	TYR	0	-0.031	-0.023	31.448	0.007	0.007	0.000	0.000	0.000	0.000
213	A	256	GLU	-1	-0.896	-0.948	33.045	-0.134	-0.134	0.000	0.000	0.000	0.000
214	A	257	SER	0	-0.091	-0.041	36.011	0.006	0.006	0.000	0.000	0.000	0.000
215	A	258	GLY	0	0.012	0.013	37.207	0.006	0.006	0.000	0.000	0.000	0.000
216	A	259	GLY	0	0.028	-0.001	37.309	-0.004	-0.004	0.000	0.000	0.000	0.000
217	A	260	ASN	0	-0.055	-0.077	36.619	-0.010	-0.010	0.000	0.000	0.000	0.000
218	A	261	ILE	0	-0.015	0.012	32.023	-0.006	-0.006	0.000	0.000	0.000	0.000
219	A	262	LEU	0	0.027	0.028	32.881	-0.012	-0.012	0.000	0.000	0.000	0.000
220	A	263	ILE	0	-0.025	0.005	33.747	-0.008	-0.008	0.000	0.000	0.000	0.000
221	A	264	SER	0	-0.007	-0.036	31.645	-0.005	-0.005	0.000	0.000	0.000	0.000
222	A	265	GLN	0	-0.078	-0.043	28.622	-0.002	-0.002	0.000	0.000	0.000	0.000
223	A	266	ALA	0	-0.001	0.005	29.425	-0.016	-0.016	0.000	0.000	0.000	0.000
224	A	267	ASN	0	-0.020	-0.003	30.691	-0.020	-0.020	0.000	0.000	0.000	0.000
225	A	268	ALA	0	0.018	0.008	26.265	-0.010	-0.010	0.000	0.000	0.000	0.000
226	A	269	LEU	0	-0.027	0.004	25.713	-0.022	-0.022	0.000	0.000	0.000	0.000
227	A	270	ALA	0	0.034	0.024	27.113	-0.013	-0.013	0.000	0.000	0.000	0.000
228	A	271	THR	0	-0.013	-0.013	25.876	-0.004	-0.004	0.000	0.000	0.000	0.000
229	A	272	ALA	0	-0.006	-0.008	22.680	-0.012	-0.012	0.000	0.000	0.000	0.000
230	A	273	GLY	0	-0.024	-0.018	23.695	-0.021	-0.021	0.000	0.000	0.000	0.000
231	A	274	THR	0	-0.046	-0.028	25.585	0.005	0.005	0.000	0.000	0.000	0.000
232	A	275	LEU	0	-0.004	-0.001	24.539	0.004	0.004	0.000	0.000	0.000	0.000
233	A	276	MET	0	-0.045	0.004	17.917	-0.007	-0.007	0.000	0.000	0.000	0.000
234	A	277	PRO	0	0.023	0.005	21.706	-0.023	-0.023	0.000	0.000	0.000	0.000
235	A	278	GLU	-1	-0.717	-0.811	19.277	-0.390	-0.390	0.000	0.000	0.000	0.000
236	A	279	PHE	0	0.005	0.004	14.890	-0.030	-0.030	0.000	0.000	0.000	0.000
237	A	280	LYS	1	0.777	0.890	16.779	0.593	0.593	0.000	0.000	0.000	0.000
238	A	281	ASN	0	-0.026	-0.024	19.635	0.047	0.047	0.000	0.000	0.000	0.000
239	A	282	ALA	0	0.018	0.032	22.146	0.026	0.026	0.000	0.000	0.000	0.000
240	A	283	GLU	-1	-0.794	-0.898	23.562	-0.184	-0.184	0.000	0.000	0.000	0.000
241	A	284	LYS	1	0.880	0.944	25.197	0.245	0.245	0.000	0.000	0.000	0.000
242	A	285	TRP	0	0.014	-0.008	18.571	0.021	0.021	0.000	0.000	0.000	0.000
243	A	286	MET	0	0.021	0.025	26.189	0.021	0.021	0.000	0.000	0.000	0.000
244	A	287	ASN	0	-0.023	-0.017	28.841	0.018	0.018	0.000	0.000	0.000	0.000
245	A	288	THR	0	-0.018	-0.022	29.030	0.017	0.017	0.000	0.000	0.000	0.000
246	A	289	GLY	0	0.049	0.020	30.237	0.009	0.009	0.000	0.000	0.000	0.000
247	A	290	TYR	0	-0.021	-0.043	31.416	0.015	0.015	0.000	0.000	0.000	0.000
248	A	291	GLN	0	-0.056	-0.021	34.322	0.009	0.009	0.000	0.000	0.000	0.000
249	A	292	ILE	0	0.062	0.041	32.447	0.009	0.009	0.000	0.000	0.000	0.000
250	A	293	LEU	0	-0.034	-0.017	33.653	0.009	0.009	0.000	0.000	0.000	0.000
251	A	294	SER	0	-0.084	-0.063	37.050	0.010	0.010	0.000	0.000	0.000	0.000
252	A	295	GLU	-1	-0.867	-0.912	38.119	-0.126	-0.126	0.000	0.000	0.000	0.000
253	A	296	GLU	-1	-0.777	-0.890	37.987	-0.109	-0.109	0.000	0.000	0.000	0.000
254	A	297	VAL	0	-0.056	-0.020	40.760	0.006	0.006	0.000	0.000	0.000	0.000
255	A	298	GLN	0	-0.022	-0.013	42.602	0.008	0.008	0.000	0.000	0.000	0.000
256	A	299	ASN	0	-0.056	-0.029	41.838	0.009	0.009	0.000	0.000	0.000	0.000
257	A	300	GLN	0	-0.083	-0.071	39.202	0.008	0.008	0.000	0.000	0.000	0.000
258	A	301	ILE	0	-0.026	-0.001	43.801	0.002	0.002	0.000	0.000	0.000	0.000
259	A	302	MET	0	-0.015	0.012	46.987	0.002	0.002	0.000	0.000	0.000	0.000
260	A	303	SER	0	0.027	0.005	50.666	0.000	0.000	0.000	0.000	0.000	0.000
261	A	304	ASP	-1	-0.800	-0.911	52.960	-0.062	-0.062	0.000	0.000	0.000	0.000
262	A	305	GLY	0	0.026	-0.005	51.138	0.002	0.002	0.000	0.000	0.000	0.000
263	A	306	TRP	0	-0.034	-0.020	48.000	-0.004	-0.004	0.000	0.000	0.000	0.000
264	A	307	HIS	0	0.006	0.005	41.644	0.003	0.003	0.000	0.000	0.000	0.000
265	A	308	LYS	1	0.854	0.898	45.280	0.089	0.089	0.000	0.000	0.000	0.000
266	A	309	GLU	-1	-0.804	-0.874	40.816	-0.098	-0.098	0.000	0.000	0.000	0.000
267	A	310	MET	0	-0.050	0.008	45.397	0.004	0.004	0.000	0.000	0.000	0.000
268	A	311	SER	0	-0.033	-0.023	43.998	0.003	0.003	0.000	0.000	0.000	0.000
269	A	312	LEU	0	0.058	0.015	45.081	-0.003	-0.003	0.000	0.000	0.000	0.000
270	A	313	HIS	0	-0.006	0.004	37.826	0.001	0.001	0.000	0.000	0.000	0.000
271	A	314	TYR	0	0.010	-0.027	37.085	-0.005	-0.005	0.000	0.000	0.000	0.000
272	A	315	HIS	0	0.000	0.013	41.062	-0.006	-0.006	0.000	0.000	0.000	0.000
273	A	316	ILE	0	-0.055	-0.032	41.111	-0.002	-0.002	0.000	0.000	0.000	0.000
274	A	317	GLY	0	-0.025	-0.008	38.396	-0.003	-0.003	0.000	0.000	0.000	0.000
275	A	318	ILE	0	0.040	0.017	37.930	-0.006	-0.006	0.000	0.000	0.000	0.000
276	A	319	VAL	0	0.012	0.005	39.282	-0.003	-0.003	0.000	0.000	0.000	0.000
277	A	320	ALA	0	-0.051	-0.014	37.267	-0.001	-0.001	0.000	0.000	0.000	0.000
278	A	321	ASP	-1	-0.773	-0.870	33.484	-0.158	-0.158	0.000	0.000	0.000	0.000
279	A	322	PHE	0	0.017	-0.001	35.715	-0.007	-0.007	0.000	0.000	0.000	0.000
280	A	323	TYR	0	-0.053	-0.070	38.345	-0.003	-0.003	0.000	0.000	0.000	0.000
281	A	324	GLU	-1	-0.838	-0.927	33.717	-0.139	-0.139	0.000	0.000	0.000	0.000
282	A	325	ALA	0	0.030	0.019	33.698	-0.007	-0.007	0.000	0.000	0.000	0.000
283	A	326	MET	0	-0.025	0.003	34.718	-0.002	-0.002	0.000	0.000	0.000	0.000
284	A	327	LYS	1	0.808	0.878	36.209	0.106	0.106	0.000	0.000	0.000	0.000
285	A	328	LEU	0	-0.035	0.001	29.351	-0.002	-0.002	0.000	0.000	0.000	0.000
286	A	329	ALA	0	0.024	0.023	33.272	-0.005	-0.005	0.000	0.000	0.000	0.000
287	A	330	GLU	-1	-0.890	-0.933	35.208	-0.112	-0.112	0.000	0.000	0.000	0.000
288	A	331	ALA	0	-0.049	-0.029	33.523	0.002	0.002	0.000	0.000	0.000	0.000
289	A	332	ASN	0	-0.020	-0.028	30.088	-0.014	-0.014	0.000	0.000	0.000	0.000
290	A	333	GLN	0	-0.064	-0.029	33.104	-0.006	-0.006	0.000	0.000	0.000	0.000
291	A	334	LEU	0	0.040	0.015	31.003	0.002	0.002	0.000	0.000	0.000	0.000
292	A	335	SER	0	0.028	0.008	35.547	-0.002	-0.002	0.000	0.000	0.000	0.000
293	A	336	SER	0	-0.034	-0.021	38.784	0.002	0.002	0.000	0.000	0.000	0.000
294	A	337	LYS	1	0.773	0.889	32.726	0.183	0.183	0.000	0.000	0.000	0.000
295	A	338	LEU	0	-0.009	0.007	37.071	-0.002	-0.002	0.000	0.000	0.000	0.000
296	A	339	PRO	0	0.007	0.007	39.743	0.003	0.003	0.000	0.000	0.000	0.000
297	A	340	SER	0	-0.003	-0.006	43.560	0.000	0.000	0.000	0.000	0.000	0.000
298	A	341	ASP	-1	-0.918	-0.967	46.137	-0.089	-0.089	0.000	0.000	0.000	0.000
299	A	342	PHE	0	0.008	0.008	38.914	0.002	0.002	0.000	0.000	0.000	0.000
300	A	343	THR	0	0.056	0.009	43.390	-0.001	-0.001	0.000	0.000	0.000	0.000
301	A	344	GLU	-1	-0.813	-0.861	45.516	-0.069	-0.069	0.000	0.000	0.000	0.000
302	A	345	PRO	0	0.000	0.001	46.326	0.004	0.004	0.000	0.000	0.000	0.000
303	A	346	LEU	0	0.007	-0.008	42.352	0.002	0.002	0.000	0.000	0.000	0.000
304	A	347	ARG	1	0.817	0.890	46.620	0.072	0.072	0.000	0.000	0.000	0.000
305	A	348	LYS	1	0.941	0.969	50.034	0.065	0.065	0.000	0.000	0.000	0.000
306	A	349	ALA	0	0.033	0.024	46.565	0.002	0.002	0.000	0.000	0.000	0.000
307	A	350	ALA	0	0.034	0.025	47.830	0.001	0.001	0.000	0.000	0.000	0.000
308	A	351	GLU	-1	-0.874	-0.939	48.977	-0.056	-0.056	0.000	0.000	0.000	0.000
309	A	352	VAL	0	-0.020	0.000	49.705	0.003	0.003	0.000	0.000	0.000	0.000
310	A	353	VAL	0	0.007	0.007	46.437	0.003	0.003	0.000	0.000	0.000	0.000
311	A	354	MET	0	-0.034	-0.004	49.755	0.003	0.003	0.000	0.000	0.000	0.000
312	A	355	TYR	0	-0.001	-0.025	52.588	0.002	0.002	0.000	0.000	0.000	0.000
313	A	356	PHE	0	-0.019	-0.009	51.114	0.002	0.002	0.000	0.000	0.000	0.000
314	A	357	THR	0	-0.031	-0.018	50.884	-0.001	-0.001	0.000	0.000	0.000	0.000
315	A	358	TYR	0	-0.055	-0.053	52.625	0.002	0.002	0.000	0.000	0.000	0.000
316	A	359	PRO	0	0.013	-0.006	54.686	-0.001	-0.001	0.000	0.000	0.000	0.000
317	A	360	ASN	0	-0.014	-0.019	53.776	0.000	0.000	0.000	0.000	0.000	0.000
318	A	361	TYR	0	-0.020	-0.021	48.414	0.000	0.000	0.000	0.000	0.000	0.000
319	A	362	PHE	0	-0.028	-0.016	52.490	-0.001	-0.001	0.000	0.000	0.000	0.000
320	A	363	ILE	0	-0.026	-0.009	54.707	0.002	0.002	0.000	0.000	0.000	0.000
321	A	364	LYS	1	0.843	0.911	51.692	0.037	0.037	0.000	0.000	0.000	0.000
322	A	365	GLY	0	0.031	0.014	50.973	0.002	0.002	0.000	0.000	0.000	0.000
323	A	366	SER	0	-0.025	-0.021	48.267	-0.002	-0.002	0.000	0.000	0.000	0.000
324	A	367	ASP	-1	-0.784	-0.852	48.599	-0.040	-0.040	0.000	0.000	0.000	0.000
325	A	368	ASN	0	0.046	0.002	48.581	-0.004	-0.004	0.000	0.000	0.000	0.000
326	A	369	VAL	0	-0.017	-0.005	48.813	0.002	0.002	0.000	0.000	0.000	0.000
327	A	370	VAL	0	0.002	0.014	47.058	-0.001	-0.001	0.000	0.000	0.000	0.000
328	A	371	PRO	0	-0.007	0.014	50.530	0.001	0.001	0.000	0.000	0.000	0.000
329	A	372	MET	0	-0.112	-0.042	48.653	-0.004	-0.004	0.000	0.000	0.000	0.000
330	A	373	PHE	0	0.052	0.025	49.988	0.001	0.001	0.000	0.000	0.000	0.000
331	A	374	ASN	0	0.015	-0.006	47.841	-0.003	-0.003	0.000	0.000	0.000	0.000
332	A	375	ASP	-1	-0.728	-0.808	43.009	-0.069	-0.069	0.000	0.000	0.000	0.000
333	A	376	SER	0	-0.014	0.005	43.784	-0.007	-0.007	0.000	0.000	0.000	0.000
334	A	377	TRP	0	0.009	-0.007	38.789	0.004	0.004	0.000	0.000	0.000	0.000
335	A	378	SER	0	-0.045	-0.031	44.900	-0.001	-0.001	0.000	0.000	0.000	0.000
336	A	379	ARG	1	0.900	0.961	40.900	0.077	0.077	0.000	0.000	0.000	0.000
337	A	380	THR	0	0.035	0.015	42.346	0.003	0.003	0.000	0.000	0.000	0.000
338	A	381	ARG	1	0.833	0.886	44.994	0.040	0.040	0.000	0.000	0.000	0.000
339	A	382	ASN	0	0.020	0.013	40.360	0.000	0.000	0.000	0.000	0.000	0.000
340	A	383	VAL	0	0.010	0.020	39.842	-0.002	-0.002	0.000	0.000	0.000	0.000
341	A	384	LEU	0	0.053	0.031	42.149	-0.003	-0.003	0.000	0.000	0.000	0.000
342	A	385	LYS	1	0.788	0.898	45.289	0.052	0.052	0.000	0.000	0.000	0.000
343	A	386	ASN	0	-0.017	-0.020	41.978	0.000	0.000	0.000	0.000	0.000	0.000
344	A	387	THR	0	-0.017	-0.002	38.175	-0.004	-0.004	0.000	0.000	0.000	0.000
345	A	388	ASN	0	0.063	0.036	40.498	0.002	0.002	0.000	0.000	0.000	0.000
346	A	389	PHE	0	0.060	0.009	43.113	-0.001	-0.001	0.000	0.000	0.000	0.000
347	A	390	LYS	1	0.862	0.936	38.388	0.095	0.095	0.000	0.000	0.000	0.000
348	A	391	GLN	0	0.009	0.008	37.830	0.005	0.005	0.000	0.000	0.000	0.000
349	A	392	TYR	0	0.025	-0.003	42.631	0.002	0.002	0.000	0.000	0.000	0.000
350	A	393	VAL	0	-0.013	-0.010	46.080	0.002	0.002	0.000	0.000	0.000	0.000
351	A	394	GLU	-1	-0.865	-0.908	42.144	-0.096	-0.096	0.000	0.000	0.000	0.000
352	A	395	MET	0	-0.011	0.018	43.548	-0.002	-0.002	0.000	0.000	0.000	0.000
353	A	396	PHE	0	-0.050	-0.015	45.924	0.002	0.002	0.000	0.000	0.000	0.000
354	A	397	PRO	0	0.024	0.018	48.538	0.003	0.003	0.000	0.000	0.000	0.000
355	A	398	ASP	-1	-0.939	-0.972	50.842	-0.060	-0.060	0.000	0.000	0.000	0.000
356	A	399	SER	0	-0.054	-0.032	52.607	0.002	0.002	0.000	0.000	0.000	0.000
357	A	400	GLU	-1	-0.792	-0.888	53.952	-0.045	-0.045	0.000	0.000	0.000	0.000
358	A	401	GLU	-1	-0.826	-0.894	55.706	-0.052	-0.052	0.000	0.000	0.000	0.000
359	A	402	LEU	0	0.025	0.001	49.727	0.000	0.000	0.000	0.000	0.000	0.000
360	A	403	LYS	1	0.927	0.978	50.897	0.055	0.055	0.000	0.000	0.000	0.000
361	A	404	TYR	0	-0.005	0.025	52.674	0.001	0.001	0.000	0.000	0.000	0.000
362	A	405	MET	0	-0.034	-0.004	51.188	0.002	0.002	0.000	0.000	0.000	0.000
363	A	406	GLN	0	-0.004	0.012	46.210	0.002	0.002	0.000	0.000	0.000	0.000
364	A	407	THR	0	-0.043	-0.035	49.645	0.002	0.002	0.000	0.000	0.000	0.000
365	A	408	ALA	0	0.024	0.004	51.934	0.001	0.001	0.000	0.000	0.000	0.000
366	A	409	GLY	0	0.007	0.016	50.563	0.002	0.002	0.000	0.000	0.000	0.000
367	A	410	ASN	0	0.010	-0.007	47.790	0.001	0.001	0.000	0.000	0.000	0.000
368	A	411	GLY	0	0.017	0.035	50.935	0.002	0.002	0.000	0.000	0.000	0.000
369	A	412	GLY	0	-0.042	-0.011	52.623	0.001	0.001	0.000	0.000	0.000	0.000
370	A	413	THR	0	-0.008	-0.021	53.527	0.001	0.001	0.000	0.000	0.000	0.000
371	A	414	ALA	0	0.013	0.009	54.952	-0.002	-0.002	0.000	0.000	0.000	0.000
372	A	415	GLN	0	0.008	-0.003	53.768	-0.001	-0.001	0.000	0.000	0.000	0.000
373	A	416	GLY	0	0.056	0.040	56.140	-0.002	-0.002	0.000	0.000	0.000	0.000
374	A	417	ARG	1	0.764	0.846	58.319	0.044	0.044	0.000	0.000	0.000	0.000
375	A	418	THR	0	0.011	0.003	58.250	-0.001	-0.001	0.000	0.000	0.000	0.000
376	A	419	PRO	0	0.038	0.021	57.797	0.001	0.001	0.000	0.000	0.000	0.000
377	A	420	ASN	0	-0.026	-0.007	60.833	0.000	0.000	0.000	0.000	0.000	0.000
378	A	421	ASN	0	-0.011	-0.016	63.000	-0.002	-0.002	0.000	0.000	0.000	0.000
379	A	422	ASP	-1	-0.820	-0.895	64.673	-0.038	-0.038	0.000	0.000	0.000	0.000
380	A	423	MET	0	-0.051	-0.017	63.526	-0.001	-0.001	0.000	0.000	0.000	0.000
381	A	424	LYS	1	0.848	0.927	57.088	0.052	0.052	0.000	0.000	0.000	0.000
382	A	425	LEU	0	-0.027	-0.020	59.917	0.000	0.000	0.000	0.000	0.000	0.000
383	A	426	PHE	0	0.000	0.001	54.597	-0.001	-0.001	0.000	0.000	0.000	0.000
384	A	427	ASP	-1	-0.844	-0.921	56.891	-0.054	-0.054	0.000	0.000	0.000	0.000
385	A	428	GLN	0	-0.053	-0.025	53.529	0.000	0.000	0.000	0.000	0.000	0.000
386	A	429	ALA	0	0.052	0.013	51.438	-0.001	-0.001	0.000	0.000	0.000	0.000
387	A	430	GLY	0	-0.017	0.012	53.008	0.001	0.001	0.000	0.000	0.000	0.000
388	A	431	TYR	0	-0.011	-0.029	50.098	0.002	0.002	0.000	0.000	0.000	0.000
389	A	432	TYR	0	0.000	-0.009	56.722	0.000	0.000	0.000	0.000	0.000	0.000
390	A	433	VAL	0	-0.003	0.008	57.145	0.001	0.001	0.000	0.000	0.000	0.000
391	A	434	LEU	0	0.018	0.013	60.273	0.001	0.001	0.000	0.000	0.000	0.000
392	A	435	ARG	1	0.915	0.963	57.574	0.044	0.044	0.000	0.000	0.000	0.000
393	A	436	ASN	0	0.005	-0.009	64.085	0.000	0.000	0.000	0.000	0.000	0.000
394	A	437	GLY	0	-0.016	-0.010	64.453	0.001	0.001	0.000	0.000	0.000	0.000
395	A	438	TRP	0	0.011	-0.011	56.135	-0.002	-0.002	0.000	0.000	0.000	0.000
396	A	439	THR	0	0.016	0.022	59.815	-0.001	-0.001	0.000	0.000	0.000	0.000
397	A	440	PRO	0	0.028	0.006	58.796	0.000	0.000	0.000	0.000	0.000	0.000
398	A	441	ALA	0	0.066	0.035	60.796	0.000	0.000	0.000	0.000	0.000	0.000
399	A	442	SER	0	-0.039	-0.004	62.652	0.001	0.001	0.000	0.000	0.000	0.000
400	A	443	THR	0	-0.001	-0.006	63.503	0.001	0.001	0.000	0.000	0.000	0.000
401	A	444	VAL	0	-0.009	-0.010	58.498	-0.001	-0.001	0.000	0.000	0.000	0.000
402	A	445	MET	0	-0.001	0.021	60.518	0.000	0.000	0.000	0.000	0.000	0.000
403	A	446	ILE	0	-0.020	-0.003	55.393	-0.001	-0.001	0.000	0.000	0.000	0.000
404	A	447	LEU	0	-0.003	-0.011	58.840	0.001	0.001	0.000	0.000	0.000	0.000
405	A	448	SER	0	0.009	0.003	54.648	-0.002	-0.002	0.000	0.000	0.000	0.000
406	A	449	ASN	0	-0.061	-0.043	56.641	0.002	0.002	0.000	0.000	0.000	0.000
407	A	450	ASN	0	0.078	0.063	52.642	0.000	0.000	0.000	0.000	0.000	0.000
408	A	451	LYS	1	0.843	0.904	53.603	0.059	0.059	0.000	0.000	0.000	0.000
409	A	452	SER	0	-0.025	-0.013	50.699	-0.002	-0.002	0.000	0.000	0.000	0.000
410	A	453	ASN	0	-0.046	-0.033	47.922	-0.001	-0.001	0.000	0.000	0.000	0.000
411	A	454	ASP	-1	-0.814	-0.897	45.848	-0.084	-0.084	0.000	0.000	0.000	0.000
412	A	455	ALA	0	0.073	0.043	43.072	-0.001	-0.001	0.000	0.000	0.000	0.000
413	A	456	SER	0	-0.013	-0.008	44.090	-0.002	-0.002	0.000	0.000	0.000	0.000
414	A	457	ASN	0	-0.049	-0.018	44.685	0.007	0.007	0.000	0.000	0.000	0.000
415	A	458	SER	0	0.031	0.015	46.754	0.004	0.004	0.000	0.000	0.000	0.000
416	A	459	LEU	0	0.037	0.024	48.647	-0.001	-0.001	0.000	0.000	0.000	0.000
417	A	460	SER	0	-0.032	-0.004	46.429	0.003	0.003	0.000	0.000	0.000	0.000
418	A	461	ALA	0	0.030	0.014	45.295	-0.002	-0.002	0.000	0.000	0.000	0.000
419	A	462	TYR	0	0.075	0.034	41.193	0.000	0.000	0.000	0.000	0.000	0.000
420	A	463	SER	0	-0.056	-0.026	42.099	-0.005	-0.005	0.000	0.000	0.000	0.000
421	A	464	HIS	1	0.888	0.928	39.000	0.092	0.092	0.000	0.000	0.000	0.000
422	A	465	ASN	0	0.035	0.027	44.444	0.001	0.001	0.000	0.000	0.000	0.000
423	A	466	GLN	0	-0.021	-0.020	48.263	0.003	0.003	0.000	0.000	0.000	0.000
424	A	467	PRO	0	-0.026	-0.006	50.383	0.000	0.000	0.000	0.000	0.000	0.000
425	A	468	ASP	-1	-0.816	-0.919	52.790	-0.049	-0.049	0.000	0.000	0.000	0.000
426	A	469	ASN	0	-0.049	-0.045	55.504	0.001	0.001	0.000	0.000	0.000	0.000
427	A	470	GLY	0	0.028	0.022	57.957	0.002	0.002	0.000	0.000	0.000	0.000
428	A	471	THR	0	-0.032	0.013	55.482	0.003	0.003	0.000	0.000	0.000	0.000
429	A	472	PHE	0	0.004	-0.015	58.759	-0.001	-0.001	0.000	0.000	0.000	0.000
430	A	473	GLU	-1	-0.722	-0.801	53.738	-0.045	-0.045	0.000	0.000	0.000	0.000
431	A	474	LEU	0	-0.006	-0.019	58.628	0.000	0.000	0.000	0.000	0.000	0.000
432	A	475	TYR	0	-0.030	-0.011	57.595	0.001	0.001	0.000	0.000	0.000	0.000
433	A	476	HIS	0	-0.016	-0.044	60.308	0.001	0.001	0.000	0.000	0.000	0.000
434	A	477	ASN	0	0.008	0.016	63.095	0.000	0.000	0.000	0.000	0.000	0.000
435	A	478	GLY	0	0.033	0.020	59.679	0.001	0.001	0.000	0.000	0.000	0.000
436	A	479	ARG	1	0.837	0.929	59.169	0.027	0.027	0.000	0.000	0.000	0.000
437	A	480	ASN	0	0.026	-0.007	55.279	0.001	0.001	0.000	0.000	0.000	0.000
438	A	481	PHE	0	0.002	-0.016	58.686	0.001	0.001	0.000	0.000	0.000	0.000
439	A	482	PHE	0	-0.014	-0.006	59.764	0.001	0.001	0.000	0.000	0.000	0.000
440	A	483	PRO	0	0.013	0.035	54.206	-0.001	-0.001	0.000	0.000	0.000	0.000
441	A	484	ASP	-1	-0.711	-0.862	52.720	-0.044	-0.044	0.000	0.000	0.000	0.000
442	A	485	SER	0	-0.012	-0.030	52.375	0.001	0.001	0.000	0.000	0.000	0.000
443	A	486	GLY	0	0.016	0.027	48.588	0.000	0.000	0.000	0.000	0.000	0.000
444	A	487	VAL	0	-0.023	-0.011	43.088	0.000	0.000	0.000	0.000	0.000	0.000
445	A	488	CYS	0	-0.041	0.006	44.776	0.001	0.001	0.000	0.000	0.000	0.000
446	A	489	THR	0	0.001	-0.018	40.906	-0.002	-0.002	0.000	0.000	0.000	0.000
447	A	490	TYR	0	0.012	0.020	37.208	-0.002	-0.002	0.000	0.000	0.000	0.000
448	A	491	TYR	0	0.008	-0.002	39.067	0.004	0.004	0.000	0.000	0.000	0.000
449	A	492	THR	0	0.009	-0.001	38.086	-0.006	-0.006	0.000	0.000	0.000	0.000
450	A	493	SER	0	-0.025	-0.057	35.868	0.003	0.003	0.000	0.000	0.000	0.000
451	A	494	GLY	0	-0.050	-0.011	37.779	0.001	0.001	0.000	0.000	0.000	0.000
452	A	495	GLY	0	0.017	0.011	40.175	0.004	0.004	0.000	0.000	0.000	0.000
453	A	496	ASP	-1	-0.869	-0.926	41.219	-0.039	-0.039	0.000	0.000	0.000	0.000
454	A	497	ASN	0	-0.010	-0.026	42.104	-0.007	-0.007	0.000	0.000	0.000	0.000
455	A	498	ASP	-1	-0.883	-0.924	45.112	-0.036	-0.036	0.000	0.000	0.000	0.000
456	A	499	LEU	0	-0.012	-0.022	45.003	0.000	0.000	0.000	0.000	0.000	0.000
457	A	500	ARG	1	0.736	0.846	43.398	0.065	0.065	0.000	0.000	0.000	0.000
458	A	501	TYR	0	0.000	-0.026	46.204	-0.002	-0.002	0.000	0.000	0.000	0.000
459	A	502	TRP	0	-0.016	-0.005	49.575	0.000	0.000	0.000	0.000	0.000	0.000
460	A	503	PHE	0	-0.012	-0.021	48.519	0.002	0.002	0.000	0.000	0.000	0.000
461	A	504	ARG	1	0.834	0.917	46.555	0.059	0.059	0.000	0.000	0.000	0.000
462	A	505	GLY	0	-0.016	0.001	51.235	0.000	0.000	0.000	0.000	0.000	0.000
463	A	506	ILE	0	0.007	-0.011	54.808	0.000	0.000	0.000	0.000	0.000	0.000
464	A	507	ASP	-1	-0.786	-0.883	57.324	-0.033	-0.033	0.000	0.000	0.000	0.000
465	A	508	LYS	1	0.808	0.908	54.773	0.034	0.034	0.000	0.000	0.000	0.000
466	A	509	HIS	1	0.801	0.908	52.046	0.044	0.044	0.000	0.000	0.000	0.000
467	A	510	ASN	0	0.005	0.014	57.334	0.003	0.003	0.000	0.000	0.000	0.000
468	A	511	THR	0	0.026	-0.005	59.500	0.000	0.000	0.000	0.000	0.000	0.000
469	A	512	LEU	0	0.002	0.016	62.296	0.002	0.002	0.000	0.000	0.000	0.000
470	A	513	SER	0	-0.030	-0.010	61.899	-0.001	-0.001	0.000	0.000	0.000	0.000
471	A	514	ILE	0	0.033	0.008	63.765	0.001	0.001	0.000	0.000	0.000	0.000
472	A	515	GLY	0	0.045	0.025	63.706	-0.001	-0.001	0.000	0.000	0.000	0.000
473	A	516	LYS	1	0.841	0.923	61.178	0.026	0.026	0.000	0.000	0.000	0.000
474	A	517	GLN	0	-0.023	0.004	59.484	0.000	0.000	0.000	0.000	0.000	0.000
475	A	518	ASN	0	0.035	0.025	53.580	0.001	0.001	0.000	0.000	0.000	0.000
476	A	519	ILE	0	-0.043	0.003	56.418	0.000	0.000	0.000	0.000	0.000	0.000
477	A	520	LYS	1	0.939	0.957	56.075	0.039	0.039	0.000	0.000	0.000	0.000
478	A	521	LYS	1	0.877	0.943	55.994	0.042	0.042	0.000	0.000	0.000	0.000
479	A	522	ALA	0	0.099	0.067	53.652	0.002	0.002	0.000	0.000	0.000	0.000
480	A	523	ALA	0	-0.035	-0.025	55.406	-0.002	-0.002	0.000	0.000	0.000	0.000
481	A	524	GLY	0	-0.005	0.009	57.770	0.002	0.002	0.000	0.000	0.000	0.000
482	A	525	LYS	1	0.817	0.907	59.638	0.037	0.037	0.000	0.000	0.000	0.000
483	A	526	LEU	0	0.020	0.003	62.589	0.001	0.001	0.000	0.000	0.000	0.000
484	A	527	LEU	0	-0.095	-0.045	64.236	0.000	0.000	0.000	0.000	0.000	0.000
485	A	528	LYS	1	0.811	0.897	68.067	0.033	0.033	0.000	0.000	0.000	0.000
486	A	529	SER	0	-0.010	-0.009	66.724	-0.001	-0.001	0.000	0.000	0.000	0.000
487	A	530	GLU	-1	-0.811	-0.897	68.833	-0.033	-0.033	0.000	0.000	0.000	0.000
488	A	531	GLU	-1	-0.893	-0.941	70.393	-0.035	-0.035	0.000	0.000	0.000	0.000
489	A	532	GLY	0	0.028	-0.004	71.685	0.001	0.001	0.000	0.000	0.000	0.000
490	A	533	ALA	0	-0.027	-0.014	73.526	0.000	0.000	0.000	0.000	0.000	0.000
491	A	534	THR	0	-0.005	0.009	73.924	0.000	0.000	0.000	0.000	0.000	0.000
492	A	535	GLU	-1	-0.813	-0.881	67.815	-0.036	-0.036	0.000	0.000	0.000	0.000
493	A	536	LEU	0	-0.042	-0.023	70.708	0.001	0.001	0.000	0.000	0.000	0.000
494	A	537	VAL	0	0.030	0.020	64.919	-0.001	-0.001	0.000	0.000	0.000	0.000
495	A	538	VAL	0	-0.006	-0.006	67.969	0.001	0.001	0.000	0.000	0.000	0.000
496	A	539	PHE	0	0.042	0.017	62.595	-0.001	-0.001	0.000	0.000	0.000	0.000
497	A	540	GLU	-1	-0.742	-0.860	64.654	-0.035	-0.035	0.000	0.000	0.000	0.000
498	A	541	ASN	0	0.078	0.032	58.917	-0.003	-0.003	0.000	0.000	0.000	0.000
499	A	542	GLN	0	-0.032	-0.006	62.475	0.002	0.002	0.000	0.000	0.000	0.000
500	A	543	GLY	0	0.036	0.015	60.011	-0.001	-0.001	0.000	0.000	0.000	0.000
501	A	544	TYR	0	0.005	-0.021	60.084	-0.001	-0.001	0.000	0.000	0.000	0.000
502	A	545	ASP	-1	-0.894	-0.940	62.589	-0.035	-0.035	0.000	0.000	0.000	0.000
503	A	546	ASN	0	-0.014	-0.018	64.357	0.001	0.001	0.000	0.000	0.000	0.000
504	A	547	LEU	0	-0.019	-0.007	65.850	0.001	0.001	0.000	0.000	0.000	0.000
505	A	548	LYS	1	0.846	0.923	65.250	0.032	0.032	0.000	0.000	0.000	0.000
506	A	549	HIS	0	-0.056	-0.024	63.906	0.000	0.000	0.000	0.000	0.000	0.000
507	A	550	ARG	1	0.803	0.883	65.660	0.029	0.029	0.000	0.000	0.000	0.000
508	A	551	ARG	1	0.771	0.847	63.034	0.036	0.036	0.000	0.000	0.000	0.000
509	A	552	ALA	0	-0.011	0.002	67.643	-0.001	-0.001	0.000	0.000	0.000	0.000
510	A	553	VAL	0	-0.001	-0.013	65.602	0.001	0.001	0.000	0.000	0.000	0.000
511	A	554	PHE	0	0.046	0.028	69.018	-0.001	-0.001	0.000	0.000	0.000	0.000
512	A	555	TYR	0	0.003	-0.001	66.772	0.000	0.000	0.000	0.000	0.000	0.000
513	A	556	VAL	0	0.037	0.006	70.618	0.000	0.000	0.000	0.000	0.000	0.000
514	A	557	ASN	0	-0.032	-0.032	73.840	0.000	0.000	0.000	0.000	0.000	0.000
515	A	558	LYS	1	0.819	0.914	67.063	0.035	0.035	0.000	0.000	0.000	0.000
516	A	559	LYS	1	0.801	0.914	70.537	0.023	0.023	0.000	0.000	0.000	0.000
517	A	560	PHE	0	-0.047	-0.036	70.785	0.000	0.000	0.000	0.000	0.000	0.000
518	A	561	PHE	0	0.021	0.003	65.764	-0.001	-0.001	0.000	0.000	0.000	0.000
519	A	562	VAL	0	0.004	-0.002	70.555	0.001	0.001	0.000	0.000	0.000	0.000
520	A	563	LEU	0	0.012	0.020	65.794	-0.001	-0.001	0.000	0.000	0.000	0.000
521	A	564	VAL	0	-0.021	-0.017	70.168	0.001	0.001	0.000	0.000	0.000	0.000
522	A	565	ASP	-1	-0.737	-0.824	67.253	-0.033	-0.033	0.000	0.000	0.000	0.000
523	A	566	GLU	-1	-0.763	-0.875	69.768	-0.027	-0.027	0.000	0.000	0.000	0.000
524	A	567	GLY	0	0.040	0.017	69.154	-0.001	-0.001	0.000	0.000	0.000	0.000
525	A	568	ILE	0	-0.024	-0.020	69.791	0.001	0.001	0.000	0.000	0.000	0.000
526	A	569	GLY	0	0.039	0.015	70.013	-0.001	-0.001	0.000	0.000	0.000	0.000
527	A	570	ASN	0	-0.004	-0.005	71.402	0.000	0.000	0.000	0.000	0.000	0.000
528	A	571	ALA	0	0.008	0.016	69.105	0.001	0.001	0.000	0.000	0.000	0.000
529	A	572	GLU	-1	-0.927	-0.965	70.802	-0.022	-0.022	0.000	0.000	0.000	0.000
530	A	573	GLY	0	0.052	0.042	70.336	-0.001	-0.001	0.000	0.000	0.000	0.000
531	A	574	THR	0	-0.055	-0.043	69.157	0.000	0.000	0.000	0.000	0.000	0.000
532	A	575	ILE	0	-0.009	-0.004	68.230	-0.001	-0.001	0.000	0.000	0.000	0.000
533	A	576	ASN	0	-0.036	-0.050	65.097	0.001	0.001	0.000	0.000	0.000	0.000
534	A	577	LEU	0	-0.026	0.005	65.530	-0.001	-0.001	0.000	0.000	0.000	0.000
535	A	578	SER	0	-0.025	-0.037	60.967	0.001	0.001	0.000	0.000	0.000	0.000
536	A	579	PHE	0	-0.022	-0.009	62.808	-0.001	-0.001	0.000	0.000	0.000	0.000
537	A	580	ASN	0	0.012	0.009	58.252	0.002	0.002	0.000	0.000	0.000	0.000
538	A	581	LEU	0	-0.003	0.007	59.722	-0.001	-0.001	0.000	0.000	0.000	0.000
539	A	582	CYS	0	-0.035	0.000	58.187	-0.001	-0.001	0.000	0.000	0.000	0.000
540	A	583	GLU	-1	-0.793	-0.871	53.475	-0.033	-0.033	0.000	0.000	0.000	0.000
541	A	584	GLY	0	0.000	-0.003	58.119	0.000	0.000	0.000	0.000	0.000	0.000
542	A	585	THR	0	-0.056	-0.053	60.649	0.001	0.001	0.000	0.000	0.000	0.000
543	A	586	ALA	0	0.024	-0.002	62.558	0.000	0.000	0.000	0.000	0.000	0.000
544	A	587	SER	0	-0.023	-0.011	65.331	0.000	0.000	0.000	0.000	0.000	0.000
545	A	588	GLU	-1	-0.848	-0.889	62.993	-0.021	-0.021	0.000	0.000	0.000	0.000
546	A	589	VAL	0	-0.007	-0.007	62.600	-0.001	-0.001	0.000	0.000	0.000	0.000
547	A	590	VAL	0	0.012	0.015	65.840	0.000	0.000	0.000	0.000	0.000	0.000
548	A	591	MET	0	-0.010	0.004	67.304	-0.001	-0.001	0.000	0.000	0.000	0.000
549	A	592	ASP	-1	-0.783	-0.851	69.848	-0.019	-0.019	0.000	0.000	0.000	0.000
550	A	593	THR	0	0.037	-0.014	72.078	0.000	0.000	0.000	0.000	0.000	0.000
551	A	594	ASP	-1	-0.845	-0.905	73.513	-0.017	-0.017	0.000	0.000	0.000	0.000
552	A	595	LYS	1	0.793	0.883	75.842	0.017	0.017	0.000	0.000	0.000	0.000
553	A	596	ASN	0	-0.004	-0.003	73.582	-0.001	-0.001	0.000	0.000	0.000	0.000
554	A	597	GLY	0	0.051	0.019	70.688	-0.001	-0.001	0.000	0.000	0.000	0.000
555	A	598	VAL	0	-0.036	-0.002	66.485	0.001	0.001	0.000	0.000	0.000	0.000
556	A	599	HIS	1	0.853	0.909	69.835	0.019	0.019	0.000	0.000	0.000	0.000
557	A	600	THR	0	0.004	-0.015	65.224	0.000	0.000	0.000	0.000	0.000	0.000
558	A	601	ALA	0	-0.023	-0.015	67.736	0.000	0.000	0.000	0.000	0.000	0.000
559	A	602	PHE	0	0.009	0.003	61.854	0.001	0.001	0.000	0.000	0.000	0.000
560	A	603	SER	0	0.042	0.014	65.165	0.000	0.000	0.000	0.000	0.000	0.000
561	A	604	ASN	0	0.019	0.008	63.796	0.001	0.001	0.000	0.000	0.000	0.000
562	A	605	ASN	0	-0.019	-0.012	66.561	0.000	0.000	0.000	0.000	0.000	0.000
563	A	606	ASN	0	-0.039	-0.008	63.946	0.000	0.000	0.000	0.000	0.000	0.000
564	A	607	ASN	0	0.016	0.015	66.307	-0.001	-0.001	0.000	0.000	0.000	0.000
565	A	608	ILE	0	0.024	0.016	65.430	-0.001	-0.001	0.000	0.000	0.000	0.000
566	A	609	ILE	0	-0.022	-0.010	68.910	0.001	0.001	0.000	0.000	0.000	0.000
567	A	610	VAL	0	-0.009	0.004	67.502	-0.001	-0.001	0.000	0.000	0.000	0.000
568	A	611	ARG	1	0.791	0.877	70.990	0.022	0.022	0.000	0.000	0.000	0.000
569	A	612	THR	0	0.008	-0.001	70.982	-0.001	-0.001	0.000	0.000	0.000	0.000
570	A	613	PHE	0	-0.010	-0.007	73.617	0.001	0.001	0.000	0.000	0.000	0.000
571	A	614	ALA	0	0.018	0.000	75.253	-0.001	-0.001	0.000	0.000	0.000	0.000
572	A	615	ASN	0	-0.042	-0.019	77.047	0.000	0.000	0.000	0.000	0.000	0.000
573	A	616	LYS	1	0.812	0.900	76.972	0.023	0.023	0.000	0.000	0.000	0.000
574	A	617	ALA	0	0.001	0.001	78.785	0.000	0.000	0.000	0.000	0.000	0.000
575	A	618	VAL	0	-0.019	-0.010	74.287	-0.001	-0.001	0.000	0.000	0.000	0.000
576	A	619	THR	0	-0.022	-0.005	72.612	0.001	0.001	0.000	0.000	0.000	0.000
577	A	620	CYS	0	-0.028	0.008	70.252	-0.001	-0.001	0.000	0.000	0.000	0.000
578	A	621	SER	0	-0.025	-0.037	67.718	0.001	0.001	0.000	0.000	0.000	0.000
579	A	622	PRO	0	-0.015	-0.026	66.224	-0.001	-0.001	0.000	0.000	0.000	0.000
580	A	623	PHE	0	-0.055	-0.021	58.771	0.001	0.001	0.000	0.000	0.000	0.000
581	A	624	THR	0	0.009	-0.002	57.716	0.000	0.000	0.000	0.000	0.000	0.000
582	A	625	GLY	0	0.063	0.039	57.545	-0.001	-0.001	0.000	0.000	0.000	0.000
583	A	626	ARG	1	0.852	0.933	51.385	0.033	0.033	0.000	0.000	0.000	0.000
584	A	627	ILE	0	-0.015	0.013	51.300	-0.001	-0.001	0.000	0.000	0.000	0.000
585	A	628	ALA	0	0.017	0.011	46.492	0.001	0.001	0.000	0.000	0.000	0.000
586	A	629	TYR	0	-0.026	-0.055	46.927	-0.004	-0.004	0.000	0.000	0.000	0.000
587	A	630	LEU	0	-0.016	0.011	41.031	-0.003	-0.003	0.000	0.000	0.000	0.000
588	A	631	VAL	0	-0.021	-0.011	39.336	0.002	0.002	0.000	0.000	0.000	0.000
589	A	632	ASP	-1	-0.779	-0.897	38.896	-0.054	-0.054	0.000	0.000	0.000	0.000
590	A	633	GLY	0	0.008	0.023	40.069	0.003	0.003	0.000	0.000	0.000	0.000
591	A	634	ALA	0	-0.016	0.001	42.710	0.004	0.004	0.000	0.000	0.000	0.000
592	A	635	TYR	0	-0.005	-0.024	45.201	-0.002	-0.002	0.000	0.000	0.000	0.000
593	A	636	ASN	0	-0.034	-0.015	48.747	0.003	0.003	0.000	0.000	0.000	0.000
594	A	637	THR	0	-0.022	-0.018	52.110	-0.001	-0.001	0.000	0.000	0.000	0.000
595	A	638	ARG	1	0.750	0.846	55.005	0.036	0.036	0.000	0.000	0.000	0.000
596	A	639	GLN	0	-0.035	-0.013	58.238	0.001	0.001	0.000	0.000	0.000	0.000
597	A	640	SER	0	0.021	-0.011	59.360	-0.001	-0.001	0.000	0.000	0.000	0.000
598	A	641	TYR	0	0.027	0.000	62.224	0.002	0.002	0.000	0.000	0.000	0.000
599	A	642	THR	0	-0.034	-0.037	63.977	-0.001	-0.001	0.000	0.000	0.000	0.000
600	A	643	ILE	0	-0.006	0.007	66.424	0.001	0.001	0.000	0.000	0.000	0.000
601	A	644	ASP	-1	-0.752	-0.814	68.139	-0.026	-0.026	0.000	0.000	0.000	0.000
602	A	645	MET	0	0.008	0.011	70.832	0.001	0.001	0.000	0.000	0.000	0.000
603	A	646	ASN	0	0.011	0.019	72.396	-0.001	-0.001	0.000	0.000	0.000	0.000
604	A	647	LYS	1	0.767	0.891	71.942	0.027	0.027	0.000	0.000	0.000	0.000
605	A	648	SER	0	0.073	0.024	74.431	0.000	0.000	0.000	0.000	0.000	0.000
606	A	649	ALA	0	-0.016	-0.016	74.953	-0.001	-0.001	0.000	0.000	0.000	0.000
607	A	650	ASP	-1	-0.926	-0.973	76.018	-0.023	-0.023	0.000	0.000	0.000	0.000
608	A	651	GLU	-1	-0.791	-0.862	77.408	-0.022	-0.022	0.000	0.000	0.000	0.000
609	A	652	THR	0	-0.034	-0.027	73.861	-0.001	-0.001	0.000	0.000	0.000	0.000
610	A	653	ALA	0	0.025	0.023	72.041	0.001	0.001	0.000	0.000	0.000	0.000
611	A	654	ARG	1	0.704	0.806	73.220	0.024	0.024	0.000	0.000	0.000	0.000
612	A	655	TYR	0	0.019	-0.005	70.079	0.001	0.001	0.000	0.000	0.000	0.000
613	A	656	ILE	0	0.009	0.000	73.474	-0.001	-0.001	0.000	0.000	0.000	0.000
614	A	657	THR	0	-0.002	0.006	69.129	0.001	0.001	0.000	0.000	0.000	0.000
615	A	658	VAL	0	-0.006	0.015	71.386	-0.001	-0.001	0.000	0.000	0.000	0.000
616	A	659	ILE	0	0.014	-0.001	66.147	0.000	0.000	0.000	0.000	0.000	0.000
617	A	660	LEU	0	-0.002	-0.003	70.166	-0.001	-0.001	0.000	0.000	0.000	0.000
618	A	661	PRO	0	0.046	0.016	68.028	0.001	0.001	0.000	0.000	0.000	0.000
619	A	662	VAL	0	-0.026	-0.013	70.061	0.001	0.001	0.000	0.000	0.000	0.000
620	A	663	ASN	0	-0.023	-0.002	70.624	-0.001	-0.001	0.000	0.000	0.000	0.000
621	A	664	GLY	0	0.013	0.000	71.883	0.001	0.001	0.000	0.000	0.000	0.000
622	A	665	SER	0	-0.005	-0.027	72.362	-0.001	-0.001	0.000	0.000	0.000	0.000
623	A	666	THR	0	0.040	0.005	71.896	0.000	0.000	0.000	0.000	0.000	0.000
624	A	667	ASP	-1	-0.885	-0.901	75.050	-0.017	-0.017	0.000	0.000	0.000	0.000
625	A	668	THR	0	-0.036	-0.018	77.737	0.000	0.000	0.000	0.000	0.000	0.000
626	A	669	SER	0	-0.050	-0.018	76.737	0.000	0.000	0.000	0.000	0.000	0.000
627	A	670	SER	0	-0.018	0.002	78.765	0.000	0.000	0.000	0.000	0.000	0.000
628	A	671	ILE	0	0.030	-0.003	75.299	0.000	0.000	0.000	0.000	0.000	0.000
629	A	672	SER	0	-0.014	0.001	79.431	0.001	0.001	0.000	0.000	0.000	0.000
630	A	673	ALA	0	-0.018	-0.006	78.122	0.000	0.000	0.000	0.000	0.000	0.000
631	A	674	LYS	1	0.806	0.905	80.140	0.020	0.020	0.000	0.000	0.000	0.000
632	A	675	PHE	0	0.019	-0.006	75.725	0.000	0.000	0.000	0.000	0.000	0.000
633	A	676	ILE	0	-0.050	-0.025	81.401	0.001	0.001	0.000	0.000	0.000	0.000
634	A	677	ASP	-1	-0.721	-0.807	79.838	-0.024	-0.024	0.000	0.000	0.000	0.000
635	A	678	SER	0	-0.007	-0.013	83.486	0.000	0.000	0.000	0.000	0.000	0.000
636	A	679	GLY	0	-0.021	-0.009	81.200	0.000	0.000	0.000	0.000	0.000	0.000
637	A	680	TYR	0	-0.042	-0.062	73.659	0.000	0.000	0.000	0.000	0.000	0.000
638	A	681	SER	0	-0.004	0.003	77.595	0.000	0.000	0.000	0.000	0.000	0.000
639	A	682	GLU	-1	-0.827	-0.898	74.664	-0.031	-0.031	0.000	0.000	0.000	0.000
640	A	683	ASN	0	-0.011	-0.013	74.612	-0.002	-0.002	0.000	0.000	0.000	0.000
641	A	684	SER	0	-0.030	-0.003	76.779	0.000	0.000	0.000	0.000	0.000	0.000
642	A	685	ALA	0	0.037	0.037	75.897	0.000	0.000	0.000	0.000	0.000	0.000
643	A	686	SER	0	-0.054	-0.030	77.838	0.000	0.000	0.000	0.000	0.000	0.000
644	A	687	VAL	0	0.015	0.004	76.836	0.000	0.000	0.000	0.000	0.000	0.000
645	A	688	GLU	-1	-0.836	-0.896	80.091	-0.020	-0.020	0.000	0.000	0.000	0.000
646	A	689	VAL	0	0.018	0.002	76.997	0.000	0.000	0.000	0.000	0.000	0.000
647	A	690	SER	0	-0.001	-0.013	80.291	0.000	0.000	0.000	0.000	0.000	0.000
648	A	691	VAL	0	0.012	-0.007	77.004	0.000	0.000	0.000	0.000	0.000	0.000
649	A	692	ASN	0	-0.020	-0.020	78.523	0.000	0.000	0.000	0.000	0.000	0.000
650	A	693	GLY	0	0.004	0.009	82.339	0.000	0.000	0.000	0.000	0.000	0.000
651	A	694	GLU	-1	-0.829	-0.886	79.843	-0.022	-0.022	0.000	0.000	0.000	0.000
652	A	695	THR	0	0.015	-0.004	82.945	0.000	0.000	0.000	0.000	0.000	0.000
653	A	696	HIS	0	-0.031	-0.014	79.648	0.000	0.000	0.000	0.000	0.000	0.000
654	A	697	THR	0	0.008	0.003	81.264	0.000	0.000	0.000	0.000	0.000	0.000
655	A	698	LEU	0	-0.030	-0.007	76.017	0.000	0.000	0.000	0.000	0.000	0.000
656	A	699	SER	0	-0.001	-0.019	78.643	0.000	0.000	0.000	0.000	0.000	0.000
657	A	700	TYR	0	0.013	0.001	73.333	-0.001	-0.001	0.000	0.000	0.000	0.000
658	A	701	THR	0	-0.002	-0.015	76.883	0.001	0.001	0.000	0.000	0.000	0.000
659	A	702	LEU	0	-0.026	-0.001	71.889	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:44:VAL)