FMO DATABASE

FMODB ID: 3JY4L

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	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	659
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-15928262.163934
FMO2-HF: Nuclear repulsion	15666394.80608
FMO2-HF: Total energy	-261867.357855
FMO2-MP2: Total energy	-262637.448305

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.
-8.041	-2.417	1.258	-2.676	-4.206	-0.014

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 : -0.008

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	-0.832	-0.912	2.886	-7.685	-3.496	0.532	-2.187	-2.534	-0.013
4	A	47	PRO	0	0.016	-0.014	3.815	0.790	1.034	0.000	-0.025	-0.219	0.000
5	A	48	GLN	0	0.056	0.035	6.794	0.447	0.447	0.000	0.000	0.000	0.000
6	A	49	VAL	0	-0.026	-0.021	8.290	0.302	0.302	0.000	0.000	0.000	0.000
7	A	50	PHE	0	-0.059	-0.042	6.858	0.239	0.239	0.000	0.000	0.000	0.000
8	A	51	GLU	-1	-0.959	-0.956	11.759	-0.581	-0.581	0.000	0.000	0.000	0.000
9	A	52	ALA	0	-0.010	-0.008	13.007	0.127	0.127	0.000	0.000	0.000	0.000
10	A	53	ILE	0	-0.002	0.005	14.279	0.114	0.114	0.000	0.000	0.000	0.000
11	A	54	ASN	0	0.013	-0.004	16.136	0.006	0.006	0.000	0.000	0.000	0.000
12	A	55	LEU	0	0.030	0.001	13.791	0.033	0.033	0.000	0.000	0.000	0.000
13	A	56	ASN	0	-0.016	-0.008	17.869	0.036	0.036	0.000	0.000	0.000	0.000
14	A	57	TYR	0	-0.019	0.006	20.865	0.036	0.036	0.000	0.000	0.000	0.000
15	A	58	PRO	0	0.013	-0.003	22.146	0.000	0.000	0.000	0.000	0.000	0.000
16	A	59	GLY	0	-0.008	-0.002	22.958	-0.008	-0.008	0.000	0.000	0.000	0.000
17	A	60	LEU	0	-0.043	-0.018	17.105	-0.010	-0.010	0.000	0.000	0.000	0.000
18	A	61	GLU	-1	-0.834	-0.922	18.428	-0.227	-0.227	0.000	0.000	0.000	0.000
19	A	62	LYS	1	0.982	0.978	17.893	0.099	0.099	0.000	0.000	0.000	0.000
20	A	63	VAL	0	-0.001	0.014	13.144	0.003	0.003	0.000	0.000	0.000	0.000
21	A	64	LYS	1	0.898	0.953	14.274	0.235	0.235	0.000	0.000	0.000	0.000
22	A	65	GLU	-1	-0.953	-0.973	16.121	-0.120	-0.120	0.000	0.000	0.000	0.000
23	A	66	PHE	0	-0.020	-0.016	12.520	0.032	0.032	0.000	0.000	0.000	0.000
24	A	67	TYR	0	-0.010	-0.005	9.982	-0.011	-0.011	0.000	0.000	0.000	0.000
25	A	68	GLU	-1	-0.967	-0.987	12.434	-0.300	-0.300	0.000	0.000	0.000	0.000
26	A	69	ALA	0	-0.056	-0.014	14.768	0.029	0.029	0.000	0.000	0.000	0.000
27	A	70	GLY	0	-0.020	-0.011	11.036	0.055	0.055	0.000	0.000	0.000	0.000
28	A	71	GLU	-1	-0.934	-0.964	9.623	0.168	0.168	0.000	0.000	0.000	0.000
29	A	72	HIS	0	0.023	-0.004	5.596	-0.295	-0.295	0.000	0.000	0.000	0.000
30	A	73	TYR	0	0.025	0.016	5.447	-0.285	-0.285	0.000	0.000	0.000	0.000
31	A	74	TYR	0	0.009	-0.003	7.172	-0.037	-0.037	0.000	0.000	0.000	0.000
32	A	75	ALA	0	0.018	0.020	9.963	-0.011	-0.011	0.000	0.000	0.000	0.000
33	A	76	ALA	0	0.027	0.011	7.867	0.008	0.008	0.000	0.000	0.000	0.000
34	A	77	ASN	0	-0.028	-0.025	9.915	0.085	0.085	0.000	0.000	0.000	0.000
35	A	78	ALA	0	-0.028	-0.008	11.391	0.046	0.046	0.000	0.000	0.000	0.000
36	A	79	LEU	0	0.011	0.008	12.298	0.031	0.031	0.000	0.000	0.000	0.000
37	A	80	LEU	0	0.005	-0.008	11.372	0.017	0.017	0.000	0.000	0.000	0.000
38	A	81	GLU	-1	-0.906	-0.967	14.032	-0.021	-0.021	0.000	0.000	0.000	0.000
39	A	82	TYR	0	-0.069	-0.041	17.015	0.037	0.037	0.000	0.000	0.000	0.000
40	A	83	TYR	0	0.006	-0.030	15.523	0.004	0.004	0.000	0.000	0.000	0.000
41	A	84	ARG	1	0.785	0.879	14.536	0.095	0.095	0.000	0.000	0.000	0.000
42	A	85	THR	0	-0.095	-0.043	19.393	0.029	0.029	0.000	0.000	0.000	0.000
43	A	86	ARG	1	0.797	0.928	20.966	0.308	0.308	0.000	0.000	0.000	0.000
44	A	87	THR	0	-0.038	-0.036	23.676	0.007	0.007	0.000	0.000	0.000	0.000
45	A	88	ASN	0	-0.021	-0.009	24.209	0.014	0.014	0.000	0.000	0.000	0.000
46	A	89	VAL	0	-0.006	0.022	24.606	0.000	0.000	0.000	0.000	0.000	0.000
47	A	90	THR	0	0.004	0.002	27.701	0.012	0.012	0.000	0.000	0.000	0.000
48	A	91	ASN	0	0.055	0.023	25.933	0.005	0.005	0.000	0.000	0.000	0.000
49	A	92	PRO	0	0.001	-0.003	29.074	0.008	0.008	0.000	0.000	0.000	0.000
50	A	93	ASN	0	-0.059	-0.034	29.989	0.019	0.019	0.000	0.000	0.000	0.000
51	A	94	LEU	0	-0.079	-0.019	24.746	0.003	0.003	0.000	0.000	0.000	0.000
52	A	95	SER	0	0.010	0.009	29.098	0.002	0.002	0.000	0.000	0.000	0.000
53	A	96	LEU	0	0.003	-0.012	24.013	0.004	0.004	0.000	0.000	0.000	0.000
54	A	97	ILE	0	-0.040	-0.011	28.437	0.011	0.011	0.000	0.000	0.000	0.000
55	A	98	ASN	0	-0.042	-0.031	31.670	0.004	0.004	0.000	0.000	0.000	0.000
56	A	99	VAL	0	0.023	0.026	27.513	-0.002	-0.002	0.000	0.000	0.000	0.000
57	A	100	THR	0	-0.024	-0.007	30.639	0.008	0.008	0.000	0.000	0.000	0.000
58	A	101	ILE	0	0.000	0.003	27.856	-0.009	-0.009	0.000	0.000	0.000	0.000
59	A	102	SER	0	-0.042	-0.015	31.617	0.007	0.007	0.000	0.000	0.000	0.000
60	A	103	GLU	-1	-0.848	-0.945	32.880	-0.009	-0.009	0.000	0.000	0.000	0.000
61	A	104	ALA	0	0.003	0.001	33.649	0.001	0.001	0.000	0.000	0.000	0.000
62	A	105	GLU	-1	-0.871	-0.932	29.433	-0.069	-0.069	0.000	0.000	0.000	0.000
63	A	106	GLN	0	0.017	-0.008	27.931	-0.008	-0.008	0.000	0.000	0.000	0.000
64	A	107	ALA	0	0.038	0.025	29.113	0.005	0.005	0.000	0.000	0.000	0.000
65	A	108	LYS	1	0.870	0.941	27.581	0.074	0.074	0.000	0.000	0.000	0.000
66	A	109	ALA	0	-0.002	-0.001	24.850	-0.003	-0.003	0.000	0.000	0.000	0.000
67	A	110	ASP	-1	-0.753	-0.849	24.533	0.026	0.026	0.000	0.000	0.000	0.000
68	A	111	TYR	0	-0.058	-0.046	26.514	0.012	0.012	0.000	0.000	0.000	0.000
69	A	112	ALA	0	-0.026	-0.005	22.535	0.004	0.004	0.000	0.000	0.000	0.000
70	A	113	LEU	0	-0.057	-0.023	21.262	0.004	0.004	0.000	0.000	0.000	0.000
71	A	114	VAL	0	-0.023	-0.003	23.345	0.020	0.020	0.000	0.000	0.000	0.000
72	A	115	ASP	-1	-0.947	-0.980	25.359	0.035	0.035	0.000	0.000	0.000	0.000
73	A	116	TYR	0	0.035	0.017	18.792	-0.015	-0.015	0.000	0.000	0.000	0.000
74	A	117	ARG	1	0.861	0.936	24.065	-0.012	-0.012	0.000	0.000	0.000	0.000
75	A	118	PHE	0	0.016	0.010	20.365	0.000	0.000	0.000	0.000	0.000	0.000
76	A	119	HIS	0	0.015	-0.010	25.785	0.004	0.004	0.000	0.000	0.000	0.000
77	A	120	VAL	0	0.017	0.016	27.609	-0.013	-0.013	0.000	0.000	0.000	0.000
78	A	121	ASN	0	-0.025	-0.025	30.115	0.014	0.014	0.000	0.000	0.000	0.000
79	A	122	ASN	0	-0.013	-0.022	33.084	0.003	0.003	0.000	0.000	0.000	0.000
80	A	123	PHE	0	0.007	0.018	33.270	0.003	0.003	0.000	0.000	0.000	0.000
81	A	124	TYR	0	-0.066	-0.037	33.707	-0.002	-0.002	0.000	0.000	0.000	0.000
82	A	125	GLU	-1	-0.911	-0.951	34.220	-0.012	-0.012	0.000	0.000	0.000	0.000
83	A	126	ASP	-1	-0.814	-0.907	36.044	-0.006	-0.006	0.000	0.000	0.000	0.000
84	A	127	LYS	1	0.957	0.974	37.636	0.039	0.039	0.000	0.000	0.000	0.000
85	A	128	GLU	-1	-0.972	-0.969	39.260	-0.007	-0.007	0.000	0.000	0.000	0.000
86	A	129	THR	0	-0.051	-0.034	37.198	0.001	0.001	0.000	0.000	0.000	0.000
87	A	130	LEU	0	-0.056	-0.030	34.700	0.000	0.000	0.000	0.000	0.000	0.000
88	A	131	LYS	1	0.961	1.005	32.809	-0.010	-0.010	0.000	0.000	0.000	0.000
89	A	132	PRO	0	0.021	0.013	29.117	-0.003	-0.003	0.000	0.000	0.000	0.000
90	A	133	TYR	0	0.074	0.020	31.338	0.009	0.009	0.000	0.000	0.000	0.000
91	A	134	SER	0	-0.061	-0.031	27.456	-0.004	-0.004	0.000	0.000	0.000	0.000
92	A	135	VAL	0	0.017	0.013	23.751	-0.001	-0.001	0.000	0.000	0.000	0.000
93	A	136	LYS	1	0.918	0.970	24.229	-0.064	-0.064	0.000	0.000	0.000	0.000
94	A	137	GLN	0	-0.024	-0.019	24.691	-0.011	-0.011	0.000	0.000	0.000	0.000
95	A	138	ASP	-1	-0.908	-0.946	24.479	0.011	0.011	0.000	0.000	0.000	0.000
96	A	139	GLY	0	-0.080	-0.049	23.269	0.010	0.010	0.000	0.000	0.000	0.000
97	A	140	GLY	0	0.032	0.026	20.405	0.017	0.017	0.000	0.000	0.000	0.000
98	A	141	ILE	0	-0.021	-0.018	17.950	0.001	0.001	0.000	0.000	0.000	0.000
99	A	142	ASN	0	0.047	0.032	21.258	-0.026	-0.026	0.000	0.000	0.000	0.000
100	A	143	TRP	0	0.007	-0.013	18.103	-0.001	-0.001	0.000	0.000	0.000	0.000
101	A	144	GLU	-1	-0.879	-0.936	23.300	-0.164	-0.164	0.000	0.000	0.000	0.000
102	A	145	TYR	0	-0.066	-0.022	26.541	0.013	0.013	0.000	0.000	0.000	0.000
103	A	146	SER	0	0.009	-0.008	28.617	-0.010	-0.010	0.000	0.000	0.000	0.000
104	A	147	PRO	0	-0.019	0.011	31.958	0.006	0.006	0.000	0.000	0.000	0.000
105	A	148	LYS	1	0.949	0.964	34.839	0.024	0.024	0.000	0.000	0.000	0.000
106	A	149	ASP	-1	-0.930	-0.957	38.135	-0.040	-0.040	0.000	0.000	0.000	0.000
107	A	150	ALA	0	-0.059	-0.016	35.464	-0.001	-0.001	0.000	0.000	0.000	0.000
108	A	151	SER	0	0.045	0.029	37.441	-0.004	-0.004	0.000	0.000	0.000	0.000
109	A	152	ASP	-1	-0.787	-0.877	34.412	-0.102	-0.102	0.000	0.000	0.000	0.000
110	A	153	GLU	-1	-0.955	-0.997	33.030	-0.121	-0.121	0.000	0.000	0.000	0.000
111	A	154	TYR	0	0.012	0.021	28.926	-0.006	-0.006	0.000	0.000	0.000	0.000
112	A	155	GLN	0	0.029	-0.026	26.718	-0.020	-0.020	0.000	0.000	0.000	0.000
113	A	156	LYS	1	0.881	0.955	27.928	0.116	0.116	0.000	0.000	0.000	0.000
114	A	157	GLN	0	-0.007	-0.019	27.891	-0.016	-0.016	0.000	0.000	0.000	0.000
115	A	158	LEU	0	0.016	0.028	24.519	-0.007	-0.007	0.000	0.000	0.000	0.000
116	A	159	HIS	0	0.012	0.015	22.445	-0.033	-0.033	0.000	0.000	0.000	0.000
117	A	160	ARG	1	0.842	0.924	23.336	0.128	0.128	0.000	0.000	0.000	0.000
118	A	161	HIS	1	0.823	0.935	18.786	0.276	0.276	0.000	0.000	0.000	0.000
119	A	162	GLN	0	0.064	0.031	22.935	0.009	0.009	0.000	0.000	0.000	0.000
120	A	163	TRP	0	-0.010	0.004	20.577	0.004	0.004	0.000	0.000	0.000	0.000
121	A	164	PHE	0	0.036	0.015	17.675	0.009	0.009	0.000	0.000	0.000	0.000
122	A	165	ILE	0	0.055	0.035	21.683	0.011	0.011	0.000	0.000	0.000	0.000
123	A	166	PRO	0	-0.060	-0.026	23.957	0.012	0.012	0.000	0.000	0.000	0.000
124	A	167	GLN	0	-0.004	-0.001	20.138	-0.011	-0.011	0.000	0.000	0.000	0.000
125	A	168	ALA	0	0.040	0.029	21.292	0.016	0.016	0.000	0.000	0.000	0.000
126	A	169	LYS	1	0.845	0.911	22.166	0.095	0.095	0.000	0.000	0.000	0.000
127	A	170	ALA	0	0.038	0.013	24.560	0.011	0.011	0.000	0.000	0.000	0.000
128	A	171	TYR	0	-0.088	-0.049	19.130	-0.003	-0.003	0.000	0.000	0.000	0.000
129	A	172	ARG	1	0.831	0.904	21.964	0.093	0.093	0.000	0.000	0.000	0.000
130	A	173	VAL	0	-0.045	-0.013	24.997	0.008	0.008	0.000	0.000	0.000	0.000
131	A	174	SER	0	-0.041	-0.034	25.384	0.013	0.013	0.000	0.000	0.000	0.000
132	A	175	GLY	0	0.001	0.010	23.675	0.011	0.011	0.000	0.000	0.000	0.000
133	A	176	ASP	-1	-0.899	-0.957	22.632	0.131	0.131	0.000	0.000	0.000	0.000
134	A	177	GLU	-1	-0.735	-0.860	17.168	0.096	0.096	0.000	0.000	0.000	0.000
135	A	178	LYS	1	0.942	0.995	17.828	-0.079	-0.079	0.000	0.000	0.000	0.000
136	A	179	TYR	0	-0.096	-0.090	18.930	-0.010	-0.010	0.000	0.000	0.000	0.000
137	A	180	ILE	0	-0.002	0.004	14.263	-0.032	-0.032	0.000	0.000	0.000	0.000
138	A	181	GLN	0	-0.020	-0.015	13.981	-0.068	-0.068	0.000	0.000	0.000	0.000
139	A	182	SER	0	0.018	0.032	14.463	-0.020	-0.020	0.000	0.000	0.000	0.000
140	A	183	TRP	0	0.025	0.013	14.005	-0.045	-0.045	0.000	0.000	0.000	0.000
141	A	184	ILE	0	0.000	-0.004	9.552	-0.045	-0.045	0.000	0.000	0.000	0.000
142	A	185	GLU	-1	-0.953	-0.970	11.835	0.016	0.016	0.000	0.000	0.000	0.000
143	A	186	VAL	0	-0.010	-0.016	13.119	-0.049	-0.049	0.000	0.000	0.000	0.000
144	A	187	TYR	0	-0.009	-0.009	13.333	-0.007	-0.007	0.000	0.000	0.000	0.000
145	A	188	LYS	1	0.970	0.992	6.424	0.074	0.074	0.000	0.000	0.000	0.000
146	A	189	ASN	0	0.009	0.023	11.499	-0.061	-0.061	0.000	0.000	0.000	0.000
147	A	190	TRP	0	-0.034	-0.029	14.253	-0.004	-0.004	0.000	0.000	0.000	0.000
148	A	191	ILE	0	0.016	-0.004	11.384	0.007	0.007	0.000	0.000	0.000	0.000
149	A	192	GLU	-1	-0.982	-0.987	11.112	-0.512	-0.512	0.000	0.000	0.000	0.000
150	A	193	ASN	0	-0.071	-0.033	13.032	0.058	0.058	0.000	0.000	0.000	0.000
151	A	194	ASN	0	-0.090	-0.044	16.532	0.079	0.079	0.000	0.000	0.000	0.000
152	A	195	PRO	0	0.075	0.052	16.605	-0.034	-0.034	0.000	0.000	0.000	0.000
153	A	196	LYS	1	0.951	0.988	17.627	0.514	0.514	0.000	0.000	0.000	0.000
154	A	197	PRO	0	-0.032	-0.011	19.787	0.001	0.001	0.000	0.000	0.000	0.000
155	A	198	THR	0	-0.057	-0.044	20.957	-0.010	-0.010	0.000	0.000	0.000	0.000
156	A	199	THR	0	-0.024	-0.027	23.341	0.010	0.010	0.000	0.000	0.000	0.000
157	A	200	GLY	0	0.061	0.048	25.974	0.017	0.017	0.000	0.000	0.000	0.000
158	A	201	PRO	0	-0.029	0.004	26.264	-0.013	-0.013	0.000	0.000	0.000	0.000
159	A	202	ASN	0	0.028	0.023	24.129	0.016	0.016	0.000	0.000	0.000	0.000
160	A	203	THR	0	0.005	-0.022	28.021	-0.002	-0.002	0.000	0.000	0.000	0.000
161	A	204	THR	0	0.005	0.005	26.597	0.005	0.005	0.000	0.000	0.000	0.000
162	A	205	SER	0	0.083	0.053	21.788	-0.003	-0.003	0.000	0.000	0.000	0.000
163	A	206	TRP	0	0.048	-0.012	17.866	-0.006	-0.006	0.000	0.000	0.000	0.000
164	A	207	TRP	0	0.005	0.014	24.408	0.008	0.008	0.000	0.000	0.000	0.000
165	A	208	GLN	0	0.091	0.016	27.136	-0.004	-0.004	0.000	0.000	0.000	0.000
166	A	209	LEU	0	0.016	0.018	27.937	-0.007	-0.007	0.000	0.000	0.000	0.000
167	A	210	GLN	0	-0.043	-0.016	25.018	0.012	0.012	0.000	0.000	0.000	0.000
168	A	211	VAL	0	0.014	0.019	22.287	-0.008	-0.008	0.000	0.000	0.000	0.000
169	A	212	SER	0	0.021	0.000	23.876	-0.015	-0.015	0.000	0.000	0.000	0.000
170	A	213	THR	0	-0.042	-0.030	25.892	0.007	0.007	0.000	0.000	0.000	0.000
171	A	214	ARG	1	0.777	0.884	19.816	0.339	0.339	0.000	0.000	0.000	0.000
172	A	215	ILE	0	0.019	0.023	21.550	-0.013	-0.013	0.000	0.000	0.000	0.000
173	A	216	GLY	0	0.022	0.008	22.612	-0.004	-0.004	0.000	0.000	0.000	0.000
174	A	217	ASP	-1	-0.890	-0.949	22.276	-0.186	-0.186	0.000	0.000	0.000	0.000
175	A	218	GLN	0	-0.025	-0.031	17.479	-0.028	-0.028	0.000	0.000	0.000	0.000
176	A	219	VAL	0	0.014	0.011	19.223	-0.015	-0.015	0.000	0.000	0.000	0.000
177	A	220	GLN	0	-0.015	-0.007	21.442	0.023	0.023	0.000	0.000	0.000	0.000
178	A	221	LEU	0	-0.038	-0.028	18.102	0.018	0.018	0.000	0.000	0.000	0.000
179	A	222	LEU	0	0.031	0.034	15.379	0.013	0.013	0.000	0.000	0.000	0.000
180	A	223	GLU	-1	-0.827	-0.907	17.819	-0.203	-0.203	0.000	0.000	0.000	0.000
181	A	224	TYR	0	-0.024	-0.039	20.835	0.039	0.039	0.000	0.000	0.000	0.000
182	A	225	PHE	0	0.029	0.017	16.011	0.045	0.045	0.000	0.000	0.000	0.000
183	A	226	LYS	1	0.865	0.956	15.511	0.213	0.213	0.000	0.000	0.000	0.000
184	A	227	ASN	0	-0.010	-0.010	15.847	-0.001	-0.001	0.000	0.000	0.000	0.000
185	A	228	SER	0	-0.009	0.015	15.481	0.048	0.048	0.000	0.000	0.000	0.000
186	A	229	VAL	0	0.013	-0.016	14.555	-0.031	-0.031	0.000	0.000	0.000	0.000
187	A	230	ASN	0	-0.068	-0.052	11.748	0.180	0.180	0.000	0.000	0.000	0.000
188	A	231	PHE	0	-0.036	-0.002	10.653	-0.051	-0.051	0.000	0.000	0.000	0.000
189	A	232	THR	0	0.016	0.016	6.054	-0.229	-0.229	0.000	0.000	0.000	0.000
190	A	233	PRO	0	0.053	0.016	7.188	-0.266	-0.266	0.000	0.000	0.000	0.000
191	A	234	GLU	-1	-0.859	-0.945	2.647	-0.131	1.006	0.727	-0.456	-1.408	-0.001
192	A	235	TRP	0	-0.010	0.023	4.640	-0.809	-0.755	-0.001	-0.008	-0.045	0.000
193	A	236	LEU	0	0.018	0.012	6.869	-0.012	-0.012	0.000	0.000	0.000	0.000
194	A	237	SER	0	-0.038	-0.034	5.741	-0.362	-0.362	0.000	0.000	0.000	0.000
195	A	238	THR	0	0.036	0.013	6.195	0.013	0.013	0.000	0.000	0.000	0.000
196	A	239	PHE	0	-0.039	-0.020	8.236	0.337	0.337	0.000	0.000	0.000	0.000
197	A	240	LEU	0	-0.010	-0.017	11.282	0.156	0.156	0.000	0.000	0.000	0.000
198	A	241	VAL	0	0.005	0.014	8.795	0.182	0.182	0.000	0.000	0.000	0.000
199	A	242	GLU	-1	-0.824	-0.929	11.787	-0.612	-0.612	0.000	0.000	0.000	0.000
200	A	243	PHE	0	-0.032	-0.018	13.729	0.155	0.155	0.000	0.000	0.000	0.000
201	A	244	ALA	0	-0.009	-0.016	15.302	0.084	0.084	0.000	0.000	0.000	0.000
202	A	245	GLU	-1	-0.906	-0.937	14.133	-0.610	-0.610	0.000	0.000	0.000	0.000
203	A	246	GLN	0	-0.044	-0.021	16.980	0.146	0.146	0.000	0.000	0.000	0.000
204	A	247	ALA	0	0.023	-0.002	19.879	0.051	0.051	0.000	0.000	0.000	0.000
205	A	248	ASP	-1	-0.806	-0.893	18.865	-0.454	-0.454	0.000	0.000	0.000	0.000
206	A	249	PHE	0	0.006	0.009	21.174	0.042	0.042	0.000	0.000	0.000	0.000
207	A	250	LEU	0	-0.060	-0.039	22.856	0.038	0.038	0.000	0.000	0.000	0.000
208	A	251	VAL	0	-0.019	-0.010	24.941	0.028	0.028	0.000	0.000	0.000	0.000
209	A	252	ASP	-1	-0.939	-0.957	23.373	-0.319	-0.319	0.000	0.000	0.000	0.000
210	A	253	TYR	0	-0.049	-0.013	24.504	0.029	0.029	0.000	0.000	0.000	0.000
211	A	254	PRO	0	0.032	0.026	28.845	0.003	0.003	0.000	0.000	0.000	0.000
212	A	255	TYR	0	-0.037	-0.030	31.656	0.010	0.010	0.000	0.000	0.000	0.000
213	A	256	GLU	-1	-0.920	-0.968	33.275	-0.148	-0.148	0.000	0.000	0.000	0.000
214	A	257	SER	0	-0.094	-0.039	36.200	0.008	0.008	0.000	0.000	0.000	0.000
215	A	258	GLY	0	0.019	0.022	37.666	0.007	0.007	0.000	0.000	0.000	0.000
216	A	259	GLY	0	0.042	0.005	37.873	-0.003	-0.003	0.000	0.000	0.000	0.000
217	A	260	ASN	0	-0.052	-0.073	36.687	-0.012	-0.012	0.000	0.000	0.000	0.000
218	A	261	ILE	0	-0.015	0.017	32.378	-0.005	-0.005	0.000	0.000	0.000	0.000
219	A	262	LEU	0	0.031	0.028	33.200	-0.012	-0.012	0.000	0.000	0.000	0.000
220	A	263	ILE	0	-0.021	0.000	33.957	-0.008	-0.008	0.000	0.000	0.000	0.000
221	A	264	SER	0	-0.007	-0.007	31.523	-0.005	-0.005	0.000	0.000	0.000	0.000
222	A	265	GLN	0	-0.052	-0.031	28.663	0.002	0.002	0.000	0.000	0.000	0.000
223	A	266	ALA	0	-0.008	0.003	29.449	-0.016	-0.016	0.000	0.000	0.000	0.000
224	A	267	ASN	0	-0.010	-0.006	30.814	-0.017	-0.017	0.000	0.000	0.000	0.000
225	A	268	ALA	0	0.022	0.025	26.293	-0.007	-0.007	0.000	0.000	0.000	0.000
226	A	269	LEU	0	-0.023	-0.006	25.320	-0.019	-0.019	0.000	0.000	0.000	0.000
227	A	270	ALA	0	0.020	0.012	27.104	-0.012	-0.012	0.000	0.000	0.000	0.000
228	A	271	THR	0	-0.023	-0.019	25.538	0.001	0.001	0.000	0.000	0.000	0.000
229	A	272	ALA	0	-0.012	-0.008	22.667	-0.007	-0.007	0.000	0.000	0.000	0.000
230	A	273	GLY	0	-0.014	-0.018	23.639	-0.020	-0.020	0.000	0.000	0.000	0.000
231	A	274	THR	0	-0.030	-0.024	25.528	0.007	0.007	0.000	0.000	0.000	0.000
232	A	275	LEU	0	-0.014	-0.012	24.302	0.006	0.006	0.000	0.000	0.000	0.000
233	A	276	MET	0	-0.046	-0.001	17.635	0.004	0.004	0.000	0.000	0.000	0.000
234	A	277	PRO	0	0.025	0.010	21.626	-0.030	-0.030	0.000	0.000	0.000	0.000
235	A	278	GLU	-1	-0.732	-0.848	19.255	-0.353	-0.353	0.000	0.000	0.000	0.000
236	A	279	PHE	0	0.006	0.003	14.943	-0.035	-0.035	0.000	0.000	0.000	0.000
237	A	280	LYS	1	0.878	0.943	17.239	0.608	0.608	0.000	0.000	0.000	0.000
238	A	281	ASN	0	-0.030	-0.021	20.297	0.054	0.054	0.000	0.000	0.000	0.000
239	A	282	ALA	0	0.023	0.032	22.189	0.025	0.025	0.000	0.000	0.000	0.000
240	A	283	GLU	-1	-0.933	-0.968	23.599	-0.200	-0.200	0.000	0.000	0.000	0.000
241	A	284	LYS	1	0.943	0.973	25.396	0.258	0.258	0.000	0.000	0.000	0.000
242	A	285	TRP	0	0.022	-0.001	18.745	0.030	0.030	0.000	0.000	0.000	0.000
243	A	286	MET	0	0.046	0.029	26.308	0.021	0.021	0.000	0.000	0.000	0.000
244	A	287	ASN	0	-0.005	-0.002	28.915	0.025	0.025	0.000	0.000	0.000	0.000
245	A	288	THR	0	-0.038	-0.019	29.180	0.016	0.016	0.000	0.000	0.000	0.000
246	A	289	GLY	0	0.035	0.016	30.225	0.011	0.011	0.000	0.000	0.000	0.000
247	A	290	TYR	0	-0.019	-0.037	31.551	0.015	0.015	0.000	0.000	0.000	0.000
248	A	291	GLN	0	-0.047	-0.019	34.340	0.010	0.010	0.000	0.000	0.000	0.000
249	A	292	ILE	0	0.055	0.041	32.405	0.009	0.009	0.000	0.000	0.000	0.000
250	A	293	LEU	0	-0.029	-0.018	33.969	0.010	0.010	0.000	0.000	0.000	0.000
251	A	294	SER	0	-0.080	-0.057	37.353	0.011	0.011	0.000	0.000	0.000	0.000
252	A	295	GLU	-1	-0.865	-0.916	38.725	-0.132	-0.132	0.000	0.000	0.000	0.000
253	A	296	GLU	-1	-0.786	-0.908	38.193	-0.116	-0.116	0.000	0.000	0.000	0.000
254	A	297	VAL	0	-0.055	-0.017	40.988	0.006	0.006	0.000	0.000	0.000	0.000
255	A	298	GLN	0	-0.023	-0.011	42.928	0.009	0.009	0.000	0.000	0.000	0.000
256	A	299	ASN	0	-0.055	-0.021	41.963	0.009	0.009	0.000	0.000	0.000	0.000
257	A	300	GLN	0	-0.077	-0.065	39.280	0.008	0.008	0.000	0.000	0.000	0.000
258	A	301	ILE	0	-0.028	0.001	44.058	0.003	0.003	0.000	0.000	0.000	0.000
259	A	302	MET	0	-0.006	0.017	47.263	0.002	0.002	0.000	0.000	0.000	0.000
260	A	303	SER	0	0.031	0.012	50.807	0.001	0.001	0.000	0.000	0.000	0.000
261	A	304	ASP	-1	-0.797	-0.919	53.116	-0.062	-0.062	0.000	0.000	0.000	0.000
262	A	305	GLY	0	0.001	-0.014	50.812	0.002	0.002	0.000	0.000	0.000	0.000
263	A	306	TRP	0	-0.018	-0.014	47.692	-0.003	-0.003	0.000	0.000	0.000	0.000
264	A	307	HIS	0	0.006	-0.001	41.889	0.003	0.003	0.000	0.000	0.000	0.000
265	A	308	LYS	1	0.852	0.889	45.726	0.093	0.093	0.000	0.000	0.000	0.000
266	A	309	GLU	-1	-0.814	-0.884	41.140	-0.103	-0.103	0.000	0.000	0.000	0.000
267	A	310	MET	0	-0.074	-0.008	45.764	0.004	0.004	0.000	0.000	0.000	0.000
268	A	311	SER	0	0.025	0.014	44.164	0.003	0.003	0.000	0.000	0.000	0.000
269	A	312	LEU	0	0.065	0.012	45.229	-0.003	-0.003	0.000	0.000	0.000	0.000
270	A	313	HIS	0	-0.020	-0.010	37.932	0.002	0.002	0.000	0.000	0.000	0.000
271	A	314	TYR	0	0.054	0.026	37.428	-0.001	-0.001	0.000	0.000	0.000	0.000
272	A	315	HIS	0	-0.007	0.015	41.135	-0.006	-0.006	0.000	0.000	0.000	0.000
273	A	316	ILE	0	-0.038	-0.034	40.888	-0.002	-0.002	0.000	0.000	0.000	0.000
274	A	317	GLY	0	-0.031	-0.006	38.372	-0.002	-0.002	0.000	0.000	0.000	0.000
275	A	318	ILE	0	0.047	0.023	37.809	-0.005	-0.005	0.000	0.000	0.000	0.000
276	A	319	VAL	0	0.003	-0.003	39.336	-0.003	-0.003	0.000	0.000	0.000	0.000
277	A	320	ALA	0	-0.035	-0.011	37.234	0.000	0.000	0.000	0.000	0.000	0.000
278	A	321	ASP	-1	-0.794	-0.894	34.212	-0.147	-0.147	0.000	0.000	0.000	0.000
279	A	322	PHE	0	-0.013	-0.022	35.805	-0.006	-0.006	0.000	0.000	0.000	0.000
280	A	323	TYR	0	-0.037	-0.045	38.019	-0.002	-0.002	0.000	0.000	0.000	0.000
281	A	324	GLU	-1	-0.836	-0.929	33.490	-0.127	-0.127	0.000	0.000	0.000	0.000
282	A	325	ALA	0	0.015	0.019	33.737	-0.006	-0.006	0.000	0.000	0.000	0.000
283	A	326	MET	0	-0.016	-0.001	34.776	-0.002	-0.002	0.000	0.000	0.000	0.000
284	A	327	LYS	1	0.839	0.911	36.077	0.094	0.094	0.000	0.000	0.000	0.000
285	A	328	LEU	0	-0.032	0.000	29.276	0.001	0.001	0.000	0.000	0.000	0.000
286	A	329	ALA	0	0.024	0.010	33.217	-0.004	-0.004	0.000	0.000	0.000	0.000
287	A	330	GLU	-1	-0.906	-0.953	34.923	-0.096	-0.096	0.000	0.000	0.000	0.000
288	A	331	ALA	0	-0.075	-0.035	33.349	0.004	0.004	0.000	0.000	0.000	0.000
289	A	332	ASN	0	-0.032	-0.035	30.225	-0.006	-0.006	0.000	0.000	0.000	0.000
290	A	333	GLN	0	-0.044	-0.015	33.117	-0.009	-0.009	0.000	0.000	0.000	0.000
291	A	334	LEU	0	0.013	-0.002	30.948	-0.001	-0.001	0.000	0.000	0.000	0.000
292	A	335	SER	0	0.050	0.011	35.666	-0.003	-0.003	0.000	0.000	0.000	0.000
293	A	336	SER	0	-0.031	-0.013	38.850	0.003	0.003	0.000	0.000	0.000	0.000
294	A	337	LYS	1	0.823	0.917	32.825	0.176	0.176	0.000	0.000	0.000	0.000
295	A	338	LEU	0	-0.012	0.012	37.223	-0.003	-0.003	0.000	0.000	0.000	0.000
296	A	339	PRO	0	0.027	0.018	39.791	0.003	0.003	0.000	0.000	0.000	0.000
297	A	340	SER	0	0.012	-0.008	43.522	0.001	0.001	0.000	0.000	0.000	0.000
298	A	341	ASP	-1	-0.948	-0.968	46.053	-0.086	-0.086	0.000	0.000	0.000	0.000
299	A	342	PHE	0	-0.003	0.007	39.224	0.001	0.001	0.000	0.000	0.000	0.000
300	A	343	THR	0	0.035	-0.005	43.066	0.000	0.000	0.000	0.000	0.000	0.000
301	A	344	GLU	-1	-0.872	-0.928	45.323	-0.066	-0.066	0.000	0.000	0.000	0.000
302	A	345	PRO	0	-0.011	-0.005	46.419	0.004	0.004	0.000	0.000	0.000	0.000
303	A	346	LEU	0	-0.002	-0.017	42.362	0.002	0.002	0.000	0.000	0.000	0.000
304	A	347	ARG	1	0.921	0.987	46.730	0.066	0.066	0.000	0.000	0.000	0.000
305	A	348	LYS	1	0.980	0.981	50.059	0.063	0.063	0.000	0.000	0.000	0.000
306	A	349	ALA	0	0.049	0.037	46.664	0.002	0.002	0.000	0.000	0.000	0.000
307	A	350	ALA	0	0.013	0.007	47.511	0.001	0.001	0.000	0.000	0.000	0.000
308	A	351	GLU	-1	-0.959	-0.993	48.598	-0.054	-0.054	0.000	0.000	0.000	0.000
309	A	352	VAL	0	-0.004	0.005	49.630	0.003	0.003	0.000	0.000	0.000	0.000
310	A	353	VAL	0	-0.017	-0.004	46.197	0.002	0.002	0.000	0.000	0.000	0.000
311	A	354	MET	0	-0.037	-0.006	49.500	0.003	0.003	0.000	0.000	0.000	0.000
312	A	355	TYR	0	-0.020	-0.034	52.395	0.003	0.003	0.000	0.000	0.000	0.000
313	A	356	PHE	0	-0.043	-0.008	50.832	0.002	0.002	0.000	0.000	0.000	0.000
314	A	357	THR	0	-0.026	-0.015	50.514	-0.001	-0.001	0.000	0.000	0.000	0.000
315	A	358	TYR	0	-0.042	-0.041	52.338	0.002	0.002	0.000	0.000	0.000	0.000
316	A	359	PRO	0	0.026	0.005	54.589	0.000	0.000	0.000	0.000	0.000	0.000
317	A	360	ASN	0	0.000	-0.001	53.770	0.000	0.000	0.000	0.000	0.000	0.000
318	A	361	TYR	0	-0.034	-0.020	48.259	0.000	0.000	0.000	0.000	0.000	0.000
319	A	362	PHE	0	-0.013	-0.012	52.365	0.000	0.000	0.000	0.000	0.000	0.000
320	A	363	ILE	0	-0.019	0.012	54.946	0.002	0.002	0.000	0.000	0.000	0.000
321	A	364	LYS	1	0.895	0.949	50.967	0.026	0.026	0.000	0.000	0.000	0.000
322	A	365	GLY	0	0.019	0.001	51.258	0.001	0.001	0.000	0.000	0.000	0.000
323	A	366	SER	0	-0.028	-0.017	48.738	-0.001	-0.001	0.000	0.000	0.000	0.000
324	A	367	ASP	-1	-0.800	-0.881	48.977	-0.033	-0.033	0.000	0.000	0.000	0.000
325	A	368	ASN	0	0.071	0.022	48.547	-0.003	-0.003	0.000	0.000	0.000	0.000
326	A	369	VAL	0	-0.035	-0.017	48.851	0.002	0.002	0.000	0.000	0.000	0.000
327	A	370	VAL	0	-0.014	0.006	47.356	-0.001	-0.001	0.000	0.000	0.000	0.000
328	A	371	PRO	0	-0.003	0.007	50.727	0.002	0.002	0.000	0.000	0.000	0.000
329	A	372	MET	0	-0.147	-0.048	48.297	-0.003	-0.003	0.000	0.000	0.000	0.000
330	A	373	PHE	0	0.070	0.032	49.945	0.001	0.001	0.000	0.000	0.000	0.000
331	A	374	ASN	0	0.011	-0.007	48.144	-0.002	-0.002	0.000	0.000	0.000	0.000
332	A	375	ASP	-1	-0.747	-0.835	43.285	-0.074	-0.074	0.000	0.000	0.000	0.000
333	A	376	SER	0	-0.011	0.008	44.155	-0.006	-0.006	0.000	0.000	0.000	0.000
334	A	377	TRP	0	-0.008	-0.008	38.914	0.004	0.004	0.000	0.000	0.000	0.000
335	A	378	SER	0	-0.039	-0.024	44.745	0.000	0.000	0.000	0.000	0.000	0.000
336	A	379	ARG	1	0.912	0.967	40.921	0.069	0.069	0.000	0.000	0.000	0.000
337	A	380	THR	0	0.034	0.016	42.227	0.003	0.003	0.000	0.000	0.000	0.000
338	A	381	ARG	1	0.862	0.909	45.102	0.033	0.033	0.000	0.000	0.000	0.000
339	A	382	ASN	0	0.013	0.012	40.624	0.000	0.000	0.000	0.000	0.000	0.000
340	A	383	VAL	0	-0.006	0.011	39.590	-0.002	-0.002	0.000	0.000	0.000	0.000
341	A	384	LEU	0	0.067	0.028	42.078	-0.003	-0.003	0.000	0.000	0.000	0.000
342	A	385	LYS	1	0.790	0.911	45.147	0.040	0.040	0.000	0.000	0.000	0.000
343	A	386	ASN	0	-0.027	-0.037	41.764	-0.001	-0.001	0.000	0.000	0.000	0.000
344	A	387	THR	0	-0.016	-0.002	38.178	-0.004	-0.004	0.000	0.000	0.000	0.000
345	A	388	ASN	0	0.067	0.027	40.808	0.002	0.002	0.000	0.000	0.000	0.000
346	A	389	PHE	0	0.067	0.015	43.083	-0.001	-0.001	0.000	0.000	0.000	0.000
347	A	390	LYS	1	0.866	0.948	38.264	0.078	0.078	0.000	0.000	0.000	0.000
348	A	391	GLN	0	-0.022	-0.008	37.312	0.002	0.002	0.000	0.000	0.000	0.000
349	A	392	TYR	0	0.038	0.008	42.648	-0.001	-0.001	0.000	0.000	0.000	0.000
350	A	393	VAL	0	-0.023	-0.015	45.995	0.002	0.002	0.000	0.000	0.000	0.000
351	A	394	GLU	-1	-0.891	-0.939	42.249	-0.081	-0.081	0.000	0.000	0.000	0.000
352	A	395	MET	0	0.012	0.026	43.214	-0.002	-0.002	0.000	0.000	0.000	0.000
353	A	396	PHE	0	-0.074	-0.025	45.632	0.001	0.001	0.000	0.000	0.000	0.000
354	A	397	PRO	0	0.017	0.012	48.276	0.003	0.003	0.000	0.000	0.000	0.000
355	A	398	ASP	-1	-0.920	-0.958	50.621	-0.050	-0.050	0.000	0.000	0.000	0.000
356	A	399	SER	0	-0.057	-0.005	52.463	0.002	0.002	0.000	0.000	0.000	0.000
357	A	400	GLU	-1	-0.824	-0.919	53.975	-0.039	-0.039	0.000	0.000	0.000	0.000
358	A	401	GLU	-1	-0.865	-0.951	55.875	-0.045	-0.045	0.000	0.000	0.000	0.000
359	A	402	LEU	0	0.028	-0.003	49.614	0.000	0.000	0.000	0.000	0.000	0.000
360	A	403	LYS	1	0.956	0.995	50.159	0.047	0.047	0.000	0.000	0.000	0.000
361	A	404	TYR	0	-0.005	0.017	52.705	0.002	0.002	0.000	0.000	0.000	0.000
362	A	405	MET	0	-0.029	0.002	51.237	0.002	0.002	0.000	0.000	0.000	0.000
363	A	406	GLN	0	0.002	0.017	46.164	0.003	0.003	0.000	0.000	0.000	0.000
364	A	407	THR	0	-0.041	-0.035	49.733	0.002	0.002	0.000	0.000	0.000	0.000
365	A	408	ALA	0	0.021	0.005	51.977	0.002	0.002	0.000	0.000	0.000	0.000
366	A	409	GLY	0	0.019	0.015	50.516	0.001	0.001	0.000	0.000	0.000	0.000
367	A	410	ASN	0	-0.033	-0.039	48.572	0.002	0.002	0.000	0.000	0.000	0.000
368	A	411	GLY	0	-0.004	-0.001	51.338	0.002	0.002	0.000	0.000	0.000	0.000
369	A	412	GLY	0	-0.068	-0.010	52.667	0.002	0.002	0.000	0.000	0.000	0.000
370	A	413	THR	0	0.002	-0.010	53.498	0.001	0.001	0.000	0.000	0.000	0.000
371	A	414	ALA	0	-0.006	-0.004	55.036	-0.002	-0.002	0.000	0.000	0.000	0.000
372	A	415	GLN	0	-0.006	-0.008	53.161	0.001	0.001	0.000	0.000	0.000	0.000
373	A	416	GLY	0	0.037	0.025	56.490	-0.001	-0.001	0.000	0.000	0.000	0.000
374	A	417	ARG	1	0.833	0.899	58.072	0.038	0.038	0.000	0.000	0.000	0.000
375	A	418	THR	0	0.008	0.006	58.357	-0.001	-0.001	0.000	0.000	0.000	0.000
376	A	419	PRO	0	0.058	0.035	58.097	0.001	0.001	0.000	0.000	0.000	0.000
377	A	420	ASN	0	0.015	0.026	61.189	0.001	0.001	0.000	0.000	0.000	0.000
378	A	421	ASN	0	-0.039	-0.043	63.208	-0.002	-0.002	0.000	0.000	0.000	0.000
379	A	422	ASP	-1	-0.828	-0.906	64.674	-0.035	-0.035	0.000	0.000	0.000	0.000
380	A	423	MET	0	-0.057	-0.019	63.488	-0.001	-0.001	0.000	0.000	0.000	0.000
381	A	424	LYS	1	0.944	0.986	57.115	0.050	0.050	0.000	0.000	0.000	0.000
382	A	425	LEU	0	-0.028	-0.021	60.050	0.000	0.000	0.000	0.000	0.000	0.000
383	A	426	PHE	0	-0.008	-0.001	54.527	-0.001	-0.001	0.000	0.000	0.000	0.000
384	A	427	ASP	-1	-0.865	-0.931	57.204	-0.054	-0.054	0.000	0.000	0.000	0.000
385	A	428	GLN	0	-0.095	-0.052	53.897	-0.002	-0.002	0.000	0.000	0.000	0.000
386	A	429	ALA	0	0.030	0.005	51.816	-0.001	-0.001	0.000	0.000	0.000	0.000
387	A	430	GLY	0	-0.013	0.009	53.510	0.001	0.001	0.000	0.000	0.000	0.000
388	A	431	TYR	0	-0.017	-0.023	50.473	0.002	0.002	0.000	0.000	0.000	0.000
389	A	432	TYR	0	-0.005	-0.006	56.936	0.000	0.000	0.000	0.000	0.000	0.000
390	A	433	VAL	0	-0.008	-0.001	57.013	0.001	0.001	0.000	0.000	0.000	0.000
391	A	434	LEU	0	0.030	0.018	60.286	0.001	0.001	0.000	0.000	0.000	0.000
392	A	435	ARG	1	0.935	0.970	57.746	0.040	0.040	0.000	0.000	0.000	0.000
393	A	436	ASN	0	0.036	0.024	64.103	0.000	0.000	0.000	0.000	0.000	0.000
394	A	437	GLY	0	0.006	0.001	64.397	0.001	0.001	0.000	0.000	0.000	0.000
395	A	438	TRP	0	-0.001	-0.015	56.321	-0.001	-0.001	0.000	0.000	0.000	0.000
396	A	439	THR	0	0.016	0.022	59.761	-0.001	-0.001	0.000	0.000	0.000	0.000
397	A	440	PRO	0	0.032	0.007	58.911	0.000	0.000	0.000	0.000	0.000	0.000
398	A	441	ALA	0	0.064	0.039	60.926	0.000	0.000	0.000	0.000	0.000	0.000
399	A	442	SER	0	-0.060	-0.020	62.676	0.000	0.000	0.000	0.000	0.000	0.000
400	A	443	THR	0	-0.012	-0.009	63.415	0.001	0.001	0.000	0.000	0.000	0.000
401	A	444	VAL	0	-0.015	-0.011	58.501	0.000	0.000	0.000	0.000	0.000	0.000
402	A	445	MET	0	0.001	0.016	60.837	0.000	0.000	0.000	0.000	0.000	0.000
403	A	446	ILE	0	-0.005	0.013	55.189	-0.001	-0.001	0.000	0.000	0.000	0.000
404	A	447	LEU	0	-0.014	-0.013	58.843	0.001	0.001	0.000	0.000	0.000	0.000
405	A	448	SER	0	0.053	0.033	54.837	-0.002	-0.002	0.000	0.000	0.000	0.000
406	A	449	ASN	0	-0.038	-0.028	57.086	0.002	0.002	0.000	0.000	0.000	0.000
407	A	450	ASN	0	0.061	0.040	53.098	0.000	0.000	0.000	0.000	0.000	0.000
408	A	451	LYS	1	0.876	0.927	53.991	0.060	0.060	0.000	0.000	0.000	0.000
409	A	452	SER	0	-0.029	-0.010	51.513	-0.003	-0.003	0.000	0.000	0.000	0.000
410	A	453	ASN	0	-0.021	-0.035	48.156	-0.002	-0.002	0.000	0.000	0.000	0.000
411	A	454	ASP	-1	-0.851	-0.912	45.661	-0.092	-0.092	0.000	0.000	0.000	0.000
412	A	455	ALA	0	0.061	0.043	43.639	-0.003	-0.003	0.000	0.000	0.000	0.000
413	A	456	SER	0	-0.025	-0.011	44.423	-0.001	-0.001	0.000	0.000	0.000	0.000
414	A	457	ASN	0	0.011	0.005	45.626	0.006	0.006	0.000	0.000	0.000	0.000
415	A	458	SER	0	0.036	0.032	46.917	0.004	0.004	0.000	0.000	0.000	0.000
416	A	459	LEU	0	0.019	0.015	48.946	0.000	0.000	0.000	0.000	0.000	0.000
417	A	460	SER	0	-0.037	-0.016	46.914	0.003	0.003	0.000	0.000	0.000	0.000
418	A	461	ALA	0	0.028	0.008	45.882	-0.002	-0.002	0.000	0.000	0.000	0.000
419	A	462	TYR	0	0.056	0.026	41.595	0.001	0.001	0.000	0.000	0.000	0.000
420	A	463	SER	0	-0.052	-0.019	42.680	-0.005	-0.005	0.000	0.000	0.000	0.000
421	A	464	HIS	1	0.865	0.907	39.575	0.097	0.097	0.000	0.000	0.000	0.000
422	A	465	ASN	0	0.064	0.039	45.004	0.004	0.004	0.000	0.000	0.000	0.000
423	A	466	GLN	0	0.005	0.003	48.265	0.002	0.002	0.000	0.000	0.000	0.000
424	A	467	PRO	0	-0.040	-0.004	51.073	0.000	0.000	0.000	0.000	0.000	0.000
425	A	468	ASP	-1	-0.863	-0.946	53.746	-0.050	-0.050	0.000	0.000	0.000	0.000
426	A	469	ASN	0	-0.061	-0.047	56.297	0.001	0.001	0.000	0.000	0.000	0.000
427	A	470	GLY	0	0.010	0.012	58.611	0.002	0.002	0.000	0.000	0.000	0.000
428	A	471	THR	0	0.022	0.040	56.075	0.003	0.003	0.000	0.000	0.000	0.000
429	A	472	PHE	0	-0.014	-0.019	58.960	-0.001	-0.001	0.000	0.000	0.000	0.000
430	A	473	GLU	-1	-0.709	-0.811	53.846	-0.044	-0.044	0.000	0.000	0.000	0.000
431	A	474	LEU	0	-0.034	-0.035	58.527	0.000	0.000	0.000	0.000	0.000	0.000
432	A	475	TYR	0	-0.028	-0.007	57.652	0.001	0.001	0.000	0.000	0.000	0.000
433	A	476	HIS	0	-0.023	-0.046	60.287	0.001	0.001	0.000	0.000	0.000	0.000
434	A	477	ASN	0	0.009	0.011	63.370	0.001	0.001	0.000	0.000	0.000	0.000
435	A	478	GLY	0	0.021	0.011	59.824	0.001	0.001	0.000	0.000	0.000	0.000
436	A	479	ARG	1	0.847	0.942	59.076	0.023	0.023	0.000	0.000	0.000	0.000
437	A	480	ASN	0	0.016	-0.012	55.192	0.001	0.001	0.000	0.000	0.000	0.000
438	A	481	PHE	0	0.005	-0.025	58.681	0.001	0.001	0.000	0.000	0.000	0.000
439	A	482	PHE	0	-0.023	-0.010	59.706	0.001	0.001	0.000	0.000	0.000	0.000
440	A	483	PRO	0	-0.005	0.027	54.289	-0.002	-0.002	0.000	0.000	0.000	0.000
441	A	484	ASP	-1	-0.764	-0.915	52.264	-0.047	-0.047	0.000	0.000	0.000	0.000
442	A	485	SER	0	-0.034	-0.040	52.653	0.001	0.001	0.000	0.000	0.000	0.000
443	A	486	GLY	0	0.028	0.033	49.088	0.000	0.000	0.000	0.000	0.000	0.000
444	A	487	VAL	0	-0.015	-0.005	43.322	0.000	0.000	0.000	0.000	0.000	0.000
445	A	488	CYS	0	-0.034	0.014	45.176	0.000	0.000	0.000	0.000	0.000	0.000
446	A	489	THR	0	0.028	0.003	41.681	-0.002	-0.002	0.000	0.000	0.000	0.000
447	A	490	TYR	0	-0.004	-0.032	37.855	0.002	0.002	0.000	0.000	0.000	0.000
448	A	491	TYR	0	-0.021	-0.021	39.600	0.003	0.003	0.000	0.000	0.000	0.000
449	A	492	THR	0	0.072	0.033	38.381	-0.006	-0.006	0.000	0.000	0.000	0.000
450	A	493	SER	0	-0.048	-0.062	36.400	0.003	0.003	0.000	0.000	0.000	0.000
451	A	494	GLY	0	-0.068	-0.032	38.534	0.001	0.001	0.000	0.000	0.000	0.000
452	A	495	GLY	0	0.014	0.007	40.593	0.004	0.004	0.000	0.000	0.000	0.000
453	A	496	ASP	-1	-0.860	-0.918	41.641	-0.045	-0.045	0.000	0.000	0.000	0.000
454	A	497	ASN	0	-0.011	-0.021	42.679	-0.004	-0.004	0.000	0.000	0.000	0.000
455	A	498	ASP	-1	-0.880	-0.924	45.585	-0.043	-0.043	0.000	0.000	0.000	0.000
456	A	499	LEU	0	-0.010	-0.025	45.194	0.001	0.001	0.000	0.000	0.000	0.000
457	A	500	ARG	1	0.778	0.866	43.675	0.072	0.072	0.000	0.000	0.000	0.000
458	A	501	TYR	0	-0.016	-0.032	46.597	-0.001	-0.001	0.000	0.000	0.000	0.000
459	A	502	TRP	0	-0.048	-0.011	49.935	0.001	0.001	0.000	0.000	0.000	0.000
460	A	503	PHE	0	-0.021	-0.026	48.841	0.002	0.002	0.000	0.000	0.000	0.000
461	A	504	ARG	1	0.819	0.909	47.398	0.064	0.064	0.000	0.000	0.000	0.000
462	A	505	GLY	0	-0.030	0.004	51.534	0.000	0.000	0.000	0.000	0.000	0.000
463	A	506	ILE	0	0.046	0.012	55.127	0.001	0.001	0.000	0.000	0.000	0.000
464	A	507	ASP	-1	-0.828	-0.915	57.833	-0.035	-0.035	0.000	0.000	0.000	0.000
465	A	508	LYS	1	0.813	0.915	55.210	0.039	0.039	0.000	0.000	0.000	0.000
466	A	509	HIS	1	0.866	0.962	52.807	0.047	0.047	0.000	0.000	0.000	0.000
467	A	510	ASN	0	0.027	0.009	58.031	0.003	0.003	0.000	0.000	0.000	0.000
468	A	511	THR	0	0.016	-0.017	60.107	0.000	0.000	0.000	0.000	0.000	0.000
469	A	512	LEU	0	0.010	0.033	62.977	0.002	0.002	0.000	0.000	0.000	0.000
470	A	513	SER	0	-0.023	-0.010	62.246	-0.001	-0.001	0.000	0.000	0.000	0.000
471	A	514	ILE	0	0.032	0.006	64.241	0.002	0.002	0.000	0.000	0.000	0.000
472	A	515	GLY	0	0.041	0.020	64.251	-0.001	-0.001	0.000	0.000	0.000	0.000
473	A	516	LYS	1	0.891	0.950	61.314	0.029	0.029	0.000	0.000	0.000	0.000
474	A	517	GLN	0	-0.021	0.008	59.894	0.000	0.000	0.000	0.000	0.000	0.000
475	A	518	ASN	0	0.040	0.034	54.019	0.002	0.002	0.000	0.000	0.000	0.000
476	A	519	ILE	0	-0.050	0.005	56.976	0.000	0.000	0.000	0.000	0.000	0.000
477	A	520	LYS	1	0.958	0.960	56.306	0.047	0.047	0.000	0.000	0.000	0.000
478	A	521	LYS	1	0.940	0.983	55.941	0.050	0.050	0.000	0.000	0.000	0.000
479	A	522	ALA	0	0.066	0.047	54.185	0.002	0.002	0.000	0.000	0.000	0.000
480	A	523	ALA	0	-0.060	-0.046	55.846	-0.003	-0.003	0.000	0.000	0.000	0.000
481	A	524	GLY	0	0.014	0.019	58.137	0.002	0.002	0.000	0.000	0.000	0.000
482	A	525	LYS	1	0.913	0.958	59.977	0.041	0.041	0.000	0.000	0.000	0.000
483	A	526	LEU	0	0.013	0.000	62.665	0.001	0.001	0.000	0.000	0.000	0.000
484	A	527	LEU	0	-0.104	-0.055	64.279	0.000	0.000	0.000	0.000	0.000	0.000
485	A	528	LYS	1	0.864	0.935	68.070	0.033	0.033	0.000	0.000	0.000	0.000
486	A	529	SER	0	-0.014	-0.009	66.916	-0.001	-0.001	0.000	0.000	0.000	0.000
487	A	530	GLU	-1	-0.876	-0.937	69.073	-0.033	-0.033	0.000	0.000	0.000	0.000
488	A	531	GLU	-1	-0.886	-0.930	70.254	-0.034	-0.034	0.000	0.000	0.000	0.000
489	A	532	GLY	0	0.035	0.001	71.715	0.001	0.001	0.000	0.000	0.000	0.000
490	A	533	ALA	0	-0.038	-0.022	73.450	0.000	0.000	0.000	0.000	0.000	0.000
491	A	534	THR	0	-0.002	-0.006	73.952	0.000	0.000	0.000	0.000	0.000	0.000
492	A	535	GLU	-1	-0.834	-0.890	68.011	-0.034	-0.034	0.000	0.000	0.000	0.000
493	A	536	LEU	0	-0.024	-0.015	70.630	0.001	0.001	0.000	0.000	0.000	0.000
494	A	537	VAL	0	0.032	0.017	64.973	-0.001	-0.001	0.000	0.000	0.000	0.000
495	A	538	VAL	0	-0.016	-0.001	67.851	0.001	0.001	0.000	0.000	0.000	0.000
496	A	539	PHE	0	0.035	0.012	62.832	-0.001	-0.001	0.000	0.000	0.000	0.000
497	A	540	GLU	-1	-0.823	-0.919	64.812	-0.038	-0.038	0.000	0.000	0.000	0.000
498	A	541	ASN	0	0.074	0.029	59.415	-0.003	-0.003	0.000	0.000	0.000	0.000
499	A	542	GLN	0	-0.028	-0.006	62.830	0.002	0.002	0.000	0.000	0.000	0.000
500	A	543	GLY	0	0.017	0.002	60.426	-0.002	-0.002	0.000	0.000	0.000	0.000
501	A	544	TYR	0	0.025	-0.026	60.433	-0.001	-0.001	0.000	0.000	0.000	0.000
502	A	545	ASP	-1	-0.919	-0.955	62.985	-0.041	-0.041	0.000	0.000	0.000	0.000
503	A	546	ASN	0	0.027	0.016	64.723	0.000	0.000	0.000	0.000	0.000	0.000
504	A	547	LEU	0	-0.045	-0.029	66.417	0.002	0.002	0.000	0.000	0.000	0.000
505	A	548	LYS	1	0.867	0.936	65.667	0.036	0.036	0.000	0.000	0.000	0.000
506	A	549	HIS	0	-0.071	-0.029	64.579	0.001	0.001	0.000	0.000	0.000	0.000
507	A	550	ARG	1	0.809	0.883	66.037	0.031	0.031	0.000	0.000	0.000	0.000
508	A	551	ARG	1	0.777	0.852	63.420	0.037	0.037	0.000	0.000	0.000	0.000
509	A	552	ALA	0	-0.021	0.000	67.698	-0.001	-0.001	0.000	0.000	0.000	0.000
510	A	553	VAL	0	0.004	-0.003	65.779	0.001	0.001	0.000	0.000	0.000	0.000
511	A	554	PHE	0	0.023	0.009	69.109	0.000	0.000	0.000	0.000	0.000	0.000
512	A	555	TYR	0	0.000	-0.008	67.213	0.000	0.000	0.000	0.000	0.000	0.000
513	A	556	VAL	0	0.034	0.005	70.783	0.000	0.000	0.000	0.000	0.000	0.000
514	A	557	ASN	0	-0.017	-0.018	74.134	0.000	0.000	0.000	0.000	0.000	0.000
515	A	558	LYS	1	0.796	0.908	67.285	0.032	0.032	0.000	0.000	0.000	0.000
516	A	559	LYS	1	0.917	0.975	70.789	0.022	0.022	0.000	0.000	0.000	0.000
517	A	560	PHE	0	-0.044	-0.032	70.739	0.000	0.000	0.000	0.000	0.000	0.000
518	A	561	PHE	0	0.030	0.010	65.835	0.000	0.000	0.000	0.000	0.000	0.000
519	A	562	VAL	0	0.015	0.008	70.505	0.001	0.001	0.000	0.000	0.000	0.000
520	A	563	LEU	0	-0.019	0.000	65.987	-0.001	-0.001	0.000	0.000	0.000	0.000
521	A	564	VAL	0	0.004	-0.003	70.419	0.001	0.001	0.000	0.000	0.000	0.000
522	A	565	ASP	-1	-0.733	-0.825	67.916	-0.034	-0.034	0.000	0.000	0.000	0.000
523	A	566	GLU	-1	-0.783	-0.905	70.316	-0.029	-0.029	0.000	0.000	0.000	0.000
524	A	567	GLY	0	0.023	0.011	69.636	-0.001	-0.001	0.000	0.000	0.000	0.000
525	A	568	ILE	0	-0.024	-0.025	70.189	0.001	0.001	0.000	0.000	0.000	0.000
526	A	569	GLY	0	0.039	0.019	70.338	-0.001	-0.001	0.000	0.000	0.000	0.000
527	A	570	ASN	0	-0.010	-0.003	71.872	0.000	0.000	0.000	0.000	0.000	0.000
528	A	571	ALA	0	0.008	0.017	69.035	0.001	0.001	0.000	0.000	0.000	0.000
529	A	572	GLU	-1	-0.953	-0.966	70.974	-0.027	-0.027	0.000	0.000	0.000	0.000
530	A	573	GLY	0	0.058	0.032	70.473	-0.001	-0.001	0.000	0.000	0.000	0.000
531	A	574	THR	0	-0.029	-0.013	69.384	0.001	0.001	0.000	0.000	0.000	0.000
532	A	575	ILE	0	-0.012	-0.007	68.631	-0.001	-0.001	0.000	0.000	0.000	0.000
533	A	576	ASN	0	-0.041	-0.043	65.437	0.000	0.000	0.000	0.000	0.000	0.000
534	A	577	LEU	0	-0.016	0.002	66.134	-0.001	-0.001	0.000	0.000	0.000	0.000
535	A	578	SER	0	-0.007	-0.027	61.536	0.001	0.001	0.000	0.000	0.000	0.000
536	A	579	PHE	0	-0.044	-0.012	63.100	-0.001	-0.001	0.000	0.000	0.000	0.000
537	A	580	ASN	0	-0.004	0.002	58.547	0.001	0.001	0.000	0.000	0.000	0.000
538	A	581	LEU	0	-0.001	0.001	60.082	-0.001	-0.001	0.000	0.000	0.000	0.000
539	A	582	CYS	0	-0.036	-0.002	58.488	0.000	0.000	0.000	0.000	0.000	0.000
540	A	583	GLU	-1	-0.805	-0.865	53.747	-0.030	-0.030	0.000	0.000	0.000	0.000
541	A	584	GLY	0	0.022	0.009	58.359	0.000	0.000	0.000	0.000	0.000	0.000
542	A	585	THR	0	-0.032	-0.017	60.841	0.000	0.000	0.000	0.000	0.000	0.000
543	A	586	ALA	0	0.026	-0.001	62.571	-0.001	-0.001	0.000	0.000	0.000	0.000
544	A	587	SER	0	-0.028	-0.020	65.254	0.000	0.000	0.000	0.000	0.000	0.000
545	A	588	GLU	-1	-0.873	-0.927	62.413	-0.018	-0.018	0.000	0.000	0.000	0.000
546	A	589	VAL	0	-0.017	-0.002	62.806	-0.001	-0.001	0.000	0.000	0.000	0.000
547	A	590	VAL	0	0.007	0.008	66.016	0.000	0.000	0.000	0.000	0.000	0.000
548	A	591	MET	0	-0.022	-0.007	67.797	-0.001	-0.001	0.000	0.000	0.000	0.000
549	A	592	ASP	-1	-0.806	-0.873	70.251	-0.018	-0.018	0.000	0.000	0.000	0.000
550	A	593	THR	0	0.036	-0.016	72.496	-0.001	-0.001	0.000	0.000	0.000	0.000
551	A	594	ASP	-1	-0.897	-0.945	74.031	-0.017	-0.017	0.000	0.000	0.000	0.000
552	A	595	LYS	1	0.867	0.931	76.175	0.017	0.017	0.000	0.000	0.000	0.000
553	A	596	ASN	0	-0.002	0.002	73.741	-0.001	-0.001	0.000	0.000	0.000	0.000
554	A	597	GLY	0	0.024	-0.008	70.946	-0.001	-0.001	0.000	0.000	0.000	0.000
555	A	598	VAL	0	-0.013	0.022	66.811	0.001	0.001	0.000	0.000	0.000	0.000
556	A	599	HIS	1	0.864	0.913	69.895	0.018	0.018	0.000	0.000	0.000	0.000
557	A	600	THR	0	0.021	-0.003	65.128	0.000	0.000	0.000	0.000	0.000	0.000
558	A	601	ALA	0	-0.042	-0.021	67.649	0.000	0.000	0.000	0.000	0.000	0.000
559	A	602	PHE	0	0.002	-0.005	61.887	0.001	0.001	0.000	0.000	0.000	0.000
560	A	603	SER	0	0.035	0.010	65.739	0.000	0.000	0.000	0.000	0.000	0.000
561	A	604	ASN	0	0.005	0.008	63.511	0.001	0.001	0.000	0.000	0.000	0.000
562	A	605	ASN	0	0.005	0.002	67.004	0.000	0.000	0.000	0.000	0.000	0.000
563	A	606	ASN	0	-0.025	0.003	63.584	0.000	0.000	0.000	0.000	0.000	0.000
564	A	607	ASN	0	0.054	0.035	66.172	-0.001	-0.001	0.000	0.000	0.000	0.000
565	A	608	ILE	0	0.026	0.024	65.526	-0.001	-0.001	0.000	0.000	0.000	0.000
566	A	609	ILE	0	-0.013	-0.006	69.068	0.001	0.001	0.000	0.000	0.000	0.000
567	A	610	VAL	0	-0.010	0.002	67.495	-0.001	-0.001	0.000	0.000	0.000	0.000
568	A	611	ARG	1	0.847	0.925	70.965	0.021	0.021	0.000	0.000	0.000	0.000
569	A	612	THR	0	0.031	0.033	71.287	-0.001	-0.001	0.000	0.000	0.000	0.000
570	A	613	PHE	0	-0.026	-0.006	73.847	0.001	0.001	0.000	0.000	0.000	0.000
571	A	614	ALA	0	0.021	0.003	75.648	-0.001	-0.001	0.000	0.000	0.000	0.000
572	A	615	ASN	0	-0.030	-0.020	77.432	0.001	0.001	0.000	0.000	0.000	0.000
573	A	616	LYS	1	0.895	0.961	76.376	0.026	0.026	0.000	0.000	0.000	0.000
574	A	617	ALA	0	-0.002	0.000	78.837	0.000	0.000	0.000	0.000	0.000	0.000
575	A	618	VAL	0	-0.012	-0.013	74.597	-0.001	-0.001	0.000	0.000	0.000	0.000
576	A	619	THR	0	-0.034	-0.011	73.087	0.001	0.001	0.000	0.000	0.000	0.000
577	A	620	CYS	0	-0.032	0.015	70.799	-0.001	-0.001	0.000	0.000	0.000	0.000
578	A	621	SER	0	-0.005	-0.028	68.480	0.001	0.001	0.000	0.000	0.000	0.000
579	A	622	PRO	0	-0.020	-0.018	66.784	-0.001	-0.001	0.000	0.000	0.000	0.000
580	A	623	PHE	0	-0.061	-0.028	59.207	0.000	0.000	0.000	0.000	0.000	0.000
581	A	624	THR	0	-0.001	0.000	58.245	0.001	0.001	0.000	0.000	0.000	0.000
582	A	625	GLY	0	0.033	0.018	57.770	-0.001	-0.001	0.000	0.000	0.000	0.000
583	A	626	ARG	1	0.887	0.937	51.716	0.036	0.036	0.000	0.000	0.000	0.000
584	A	627	ILE	0	-0.014	0.006	51.397	-0.001	-0.001	0.000	0.000	0.000	0.000
585	A	628	ALA	0	0.022	0.022	46.633	0.002	0.002	0.000	0.000	0.000	0.000
586	A	629	TYR	0	-0.029	-0.062	46.853	-0.003	-0.003	0.000	0.000	0.000	0.000
587	A	630	LEU	0	-0.005	0.008	41.229	-0.003	-0.003	0.000	0.000	0.000	0.000
588	A	631	VAL	0	-0.039	-0.012	39.594	0.002	0.002	0.000	0.000	0.000	0.000
589	A	632	ASP	-1	-0.855	-0.950	39.393	-0.051	-0.051	0.000	0.000	0.000	0.000
590	A	633	GLY	0	-0.016	0.003	40.696	0.003	0.003	0.000	0.000	0.000	0.000
591	A	634	ALA	0	-0.013	0.003	43.276	0.004	0.004	0.000	0.000	0.000	0.000
592	A	635	TYR	0	-0.026	-0.042	45.765	-0.002	-0.002	0.000	0.000	0.000	0.000
593	A	636	ASN	0	-0.033	-0.016	49.240	0.003	0.003	0.000	0.000	0.000	0.000
594	A	637	THR	0	-0.033	-0.027	52.541	-0.002	-0.002	0.000	0.000	0.000	0.000
595	A	638	ARG	1	0.819	0.906	55.489	0.035	0.035	0.000	0.000	0.000	0.000
596	A	639	GLN	0	-0.051	-0.022	58.565	0.000	0.000	0.000	0.000	0.000	0.000
597	A	640	SER	0	0.025	-0.002	59.752	-0.001	-0.001	0.000	0.000	0.000	0.000
598	A	641	TYR	0	0.021	-0.001	62.695	0.002	0.002	0.000	0.000	0.000	0.000
599	A	642	THR	0	-0.050	-0.043	64.550	-0.001	-0.001	0.000	0.000	0.000	0.000
600	A	643	ILE	0	-0.020	0.003	66.983	0.001	0.001	0.000	0.000	0.000	0.000
601	A	644	ASP	-1	-0.758	-0.845	69.024	-0.028	-0.028	0.000	0.000	0.000	0.000
602	A	645	MET	0	-0.015	0.011	71.436	0.001	0.001	0.000	0.000	0.000	0.000
603	A	646	ASN	0	-0.016	0.003	72.956	-0.001	-0.001	0.000	0.000	0.000	0.000
604	A	647	LYS	1	0.756	0.870	72.310	0.030	0.030	0.000	0.000	0.000	0.000
605	A	648	SER	0	0.087	0.040	74.765	0.000	0.000	0.000	0.000	0.000	0.000
606	A	649	ALA	0	-0.001	-0.011	75.240	0.000	0.000	0.000	0.000	0.000	0.000
607	A	650	ASP	-1	-0.946	-0.976	76.298	-0.025	-0.025	0.000	0.000	0.000	0.000
608	A	651	GLU	-1	-0.860	-0.916	77.719	-0.024	-0.024	0.000	0.000	0.000	0.000
609	A	652	THR	0	-0.021	-0.022	74.324	-0.001	-0.001	0.000	0.000	0.000	0.000
610	A	653	ALA	0	-0.016	-0.006	72.317	0.001	0.001	0.000	0.000	0.000	0.000
611	A	654	ARG	1	0.741	0.840	73.622	0.026	0.026	0.000	0.000	0.000	0.000
612	A	655	TYR	0	0.036	0.003	70.852	0.001	0.001	0.000	0.000	0.000	0.000
613	A	656	ILE	0	0.003	0.000	73.710	-0.001	-0.001	0.000	0.000	0.000	0.000
614	A	657	THR	0	0.014	-0.007	69.110	0.001	0.001	0.000	0.000	0.000	0.000
615	A	658	VAL	0	-0.011	0.004	72.021	-0.001	-0.001	0.000	0.000	0.000	0.000
616	A	659	ILE	0	0.003	-0.004	66.145	0.000	0.000	0.000	0.000	0.000	0.000
617	A	660	LEU	0	-0.001	-0.014	70.202	0.000	0.000	0.000	0.000	0.000	0.000
618	A	661	PRO	0	0.034	0.009	68.296	0.001	0.001	0.000	0.000	0.000	0.000
619	A	662	VAL	0	-0.050	-0.026	70.240	0.001	0.001	0.000	0.000	0.000	0.000
620	A	663	ASN	0	-0.028	-0.006	70.990	0.000	0.000	0.000	0.000	0.000	0.000
621	A	664	GLY	0	0.022	0.000	71.720	0.001	0.001	0.000	0.000	0.000	0.000
622	A	665	SER	0	-0.006	-0.004	72.824	-0.001	-0.001	0.000	0.000	0.000	0.000
623	A	666	THR	0	0.042	0.008	71.904	0.000	0.000	0.000	0.000	0.000	0.000
624	A	667	ASP	-1	-0.939	-0.963	75.139	-0.015	-0.015	0.000	0.000	0.000	0.000
625	A	668	THR	0	-0.061	-0.035	78.179	0.000	0.000	0.000	0.000	0.000	0.000
626	A	669	SER	0	-0.026	-0.001	75.833	0.000	0.000	0.000	0.000	0.000	0.000
627	A	670	SER	0	-0.037	-0.013	78.845	0.000	0.000	0.000	0.000	0.000	0.000
628	A	671	ILE	0	0.024	-0.001	75.232	0.000	0.000	0.000	0.000	0.000	0.000
629	A	672	SER	0	-0.039	-0.011	79.517	0.000	0.000	0.000	0.000	0.000	0.000
630	A	673	ALA	0	0.030	0.013	78.524	0.000	0.000	0.000	0.000	0.000	0.000
631	A	674	LYS	1	0.916	0.979	80.481	0.020	0.020	0.000	0.000	0.000	0.000
632	A	675	PHE	0	0.012	-0.006	76.071	0.000	0.000	0.000	0.000	0.000	0.000
633	A	676	ILE	0	-0.028	-0.017	81.781	0.001	0.001	0.000	0.000	0.000	0.000
634	A	677	ASP	-1	-0.724	-0.820	80.548	-0.025	-0.025	0.000	0.000	0.000	0.000
635	A	678	SER	0	-0.039	-0.032	84.166	0.000	0.000	0.000	0.000	0.000	0.000
636	A	679	GLY	0	0.014	0.006	81.764	0.000	0.000	0.000	0.000	0.000	0.000
637	A	680	TYR	0	-0.004	-0.006	74.418	-0.001	-0.001	0.000	0.000	0.000	0.000
638	A	681	SER	0	0.026	0.012	78.261	0.000	0.000	0.000	0.000	0.000	0.000
639	A	682	GLU	-1	-0.917	-0.959	75.476	-0.033	-0.033	0.000	0.000	0.000	0.000
640	A	683	ASN	0	0.013	0.003	75.243	-0.002	-0.002	0.000	0.000	0.000	0.000
641	A	684	SER	0	-0.045	0.001	77.466	0.000	0.000	0.000	0.000	0.000	0.000
642	A	685	ALA	0	0.031	0.028	76.206	0.000	0.000	0.000	0.000	0.000	0.000
643	A	686	SER	0	-0.040	-0.030	78.198	0.000	0.000	0.000	0.000	0.000	0.000
644	A	687	VAL	0	-0.016	-0.006	77.176	0.000	0.000	0.000	0.000	0.000	0.000
645	A	688	GLU	-1	-0.930	-0.963	80.360	-0.020	-0.020	0.000	0.000	0.000	0.000
646	A	689	VAL	0	0.004	-0.013	77.004	0.000	0.000	0.000	0.000	0.000	0.000
647	A	690	SER	0	0.011	0.013	80.358	0.000	0.000	0.000	0.000	0.000	0.000
648	A	691	VAL	0	0.008	-0.009	77.085	0.000	0.000	0.000	0.000	0.000	0.000
649	A	692	ASN	0	-0.022	-0.018	78.561	0.000	0.000	0.000	0.000	0.000	0.000
650	A	693	GLY	0	-0.010	-0.004	82.293	0.000	0.000	0.000	0.000	0.000	0.000
651	A	694	GLU	-1	-0.936	-0.953	82.128	-0.020	-0.020	0.000	0.000	0.000	0.000
652	A	695	THR	0	-0.035	-0.026	82.783	0.000	0.000	0.000	0.000	0.000	0.000
653	A	696	HIS	0	0.009	0.002	79.902	-0.001	-0.001	0.000	0.000	0.000	0.000
654	A	697	THR	0	0.004	-0.001	81.634	0.000	0.000	0.000	0.000	0.000	0.000
655	A	698	LEU	0	-0.028	-0.009	76.022	0.000	0.000	0.000	0.000	0.000	0.000
656	A	699	SER	0	0.032	0.012	78.897	0.000	0.000	0.000	0.000	0.000	0.000
657	A	700	TYR	0	0.008	0.002	73.338	-0.001	-0.001	0.000	0.000	0.000	0.000
658	A	701	THR	0	0.028	0.003	77.217	0.001	0.001	0.000	0.000	0.000	0.000
659	A	702	LEU	0	-0.044	-0.017	72.222	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)