FMO DATABASE

FMODB ID: ZV2MN

Calculation Name: 4UW2-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4UW2

Chain ID: A

ChEMBL ID:

UniProt ID: B6YWB8

Base Structure: X-ray

Registration Date: 2023-09-20

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

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	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	710
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-17915854.10392
FMO2-HF: Nuclear repulsion	17636234.012486
FMO2-HF: Total energy	-279620.091434
FMO2-MP2: Total energy	-280448.057758

3D Structure

Snapshot

Ligand structure

Ligand Interaction

Ligand binding energy

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
N/A	N/A	N/A	N/A	N/A	N/A

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

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

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.
-4.192	-2.536	-0.018	-0.78	-0.858	0

Interaction energy analysis for fragmet #1(A:-1:ALA)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.003 / q_NPA : -0.015

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].
3	A	1	MET	0	0.025	0.012	3.870	1.238	2.685	-0.017	-0.728	-0.701
4	A	2	GLU	-1	-0.920	-0.929	4.115	-3.222	-3.013	-0.001	-0.052	-0.157
5	A	3	ILE	0	0.061	0.023	7.425	0.035	0.035	0.000	0.000	0.000
6	A	4	ASP	-1	-0.823	-0.893	10.909	-0.492	-0.492	0.000	0.000	0.000
7	A	5	GLU	-1	-0.729	-0.853	7.695	-0.918	-0.918	0.000	0.000	0.000
8	A	6	LEU	0	-0.001	-0.003	10.263	0.067	0.067	0.000	0.000	0.000
9	A	7	THR	0	0.002	-0.010	11.621	0.100	0.100	0.000	0.000	0.000
10	A	8	ALA	0	-0.020	0.008	13.308	0.049	0.049	0.000	0.000	0.000
11	A	9	LEU	0	0.013	0.007	10.038	0.069	0.069	0.000	0.000	0.000
12	A	10	GLY	0	0.051	0.013	14.023	0.053	0.053	0.000	0.000	0.000
13	A	11	GLY	0	0.012	-0.003	16.320	0.042	0.042	0.000	0.000	0.000
14	A	12	LEU	0	-0.074	-0.026	15.579	0.029	0.029	0.000	0.000	0.000
15	A	13	LEU	0	0.015	-0.013	14.634	0.019	0.019	0.000	0.000	0.000
16	A	14	HIS	0	-0.017	-0.014	18.869	0.038	0.038	0.000	0.000	0.000
17	A	15	ASP	-1	-0.720	-0.849	21.608	-0.095	-0.095	0.000	0.000	0.000
18	A	16	ILE	0	-0.054	-0.019	19.603	0.011	0.011	0.000	0.000	0.000
19	A	17	GLY	0	0.074	0.023	22.541	0.010	0.010	0.000	0.000	0.000
20	A	18	LYS	1	0.751	0.867	25.139	0.112	0.112	0.000	0.000	0.000
21	A	19	PRO	0	-0.040	-0.018	25.004	0.009	0.009	0.000	0.000	0.000
22	A	20	VAL	0	-0.002	-0.007	24.061	0.008	0.008	0.000	0.000	0.000
23	A	21	GLN	0	-0.019	-0.001	27.241	0.005	0.005	0.000	0.000	0.000
24	A	22	ARG	1	0.789	0.897	30.095	0.087	0.087	0.000	0.000	0.000
25	A	23	ALA	0	0.000	0.009	29.431	0.003	0.003	0.000	0.000	0.000
26	A	24	GLY	0	-0.059	-0.054	30.784	0.004	0.004	0.000	0.000	0.000
27	A	25	LEU	0	-0.011	0.010	24.852	0.003	0.003	0.000	0.000	0.000
28	A	26	TYR	0	-0.052	-0.061	23.192	0.003	0.003	0.000	0.000	0.000
29	A	27	SER	0	-0.033	-0.015	29.743	0.000	0.000	0.000	0.000	0.000
30	A	28	GLY	0	0.042	0.023	30.467	0.001	0.001	0.000	0.000	0.000
31	A	29	ASP	-1	-0.807	-0.882	29.887	-0.048	-0.048	0.000	0.000	0.000
32	A	30	HIS	0	0.005	-0.022	26.497	0.008	0.008	0.000	0.000	0.000
33	A	31	SER	0	0.045	0.033	25.808	-0.010	-0.010	0.000	0.000	0.000
34	A	32	THR	0	-0.033	-0.033	24.969	0.001	0.001	0.000	0.000	0.000
35	A	33	GLN	0	-0.060	-0.049	25.350	0.000	0.000	0.000	0.000	0.000
36	A	34	GLY	0	0.054	0.018	23.002	-0.002	-0.002	0.000	0.000	0.000
37	A	35	ALA	0	0.007	0.017	20.541	-0.012	-0.012	0.000	0.000	0.000
38	A	36	ARG	1	0.902	0.953	20.361	0.021	0.021	0.000	0.000	0.000
39	A	37	PHE	0	0.007	0.005	19.427	0.004	0.004	0.000	0.000	0.000
40	A	38	LEU	0	-0.018	-0.004	15.857	-0.005	-0.005	0.000	0.000	0.000
41	A	39	ARG	1	0.881	0.915	16.152	0.012	0.012	0.000	0.000	0.000
42	A	40	ASP	-1	-0.817	-0.879	17.314	-0.004	-0.004	0.000	0.000	0.000
43	A	41	LEU	0	-0.026	-0.026	15.097	0.008	0.008	0.000	0.000	0.000
44	A	42	ALA	0	-0.088	-0.020	12.981	-0.016	-0.016	0.000	0.000	0.000
45	A	43	GLU	-1	-0.897	-0.939	13.294	0.102	0.102	0.000	0.000	0.000
46	A	44	ASN	0	-0.086	-0.032	15.242	0.000	0.000	0.000	0.000	0.000
47	A	45	THR	0	-0.035	-0.027	13.806	-0.024	-0.024	0.000	0.000	0.000
48	A	46	GLY	0	0.001	0.001	9.925	-0.036	-0.036	0.000	0.000	0.000
49	A	47	ARG	1	0.801	0.888	5.142	-0.234	-0.234	0.000	0.000	0.000
50	A	48	ALA	0	0.110	0.061	9.495	-0.099	-0.099	0.000	0.000	0.000
51	A	49	GLU	-1	-0.885	-0.946	5.667	-0.484	-0.484	0.000	0.000	0.000
52	A	50	TYR	0	-0.001	-0.020	9.266	-0.089	-0.089	0.000	0.000	0.000
53	A	51	GLU	-1	-0.862	-0.934	12.531	0.145	0.145	0.000	0.000	0.000
54	A	52	LEU	0	-0.004	0.022	11.844	-0.001	-0.001	0.000	0.000	0.000
55	A	53	LEU	0	0.008	-0.008	10.867	-0.013	-0.013	0.000	0.000	0.000
56	A	54	SER	0	-0.051	-0.034	14.469	0.008	0.008	0.000	0.000	0.000
57	A	55	LEU	0	0.029	0.014	16.759	0.006	0.006	0.000	0.000	0.000
58	A	56	PHE	0	-0.007	-0.001	14.446	0.003	0.003	0.000	0.000	0.000
59	A	57	SER	0	-0.042	-0.018	19.718	-0.003	-0.003	0.000	0.000	0.000
60	A	58	GLU	-1	-0.808	-0.861	21.789	-0.004	-0.004	0.000	0.000	0.000
61	A	59	PHE	0	0.000	0.014	23.106	0.013	0.013	0.000	0.000	0.000
62	A	67	ASN	0	-0.006	-0.035	28.966	-0.001	-0.001	0.000	0.000	0.000
63	A	68	ASP	-1	-0.819	-0.916	28.759	-0.019	-0.019	0.000	0.000	0.000
64	A	69	GLU	-1	-0.868	-0.926	28.408	0.035	0.035	0.000	0.000	0.000
65	A	70	LEU	0	0.034	0.013	28.191	0.006	0.006	0.000	0.000	0.000
66	A	71	MET	0	0.007	0.021	24.014	0.006	0.006	0.000	0.000	0.000
67	A	72	ILE	0	-0.029	-0.015	23.684	0.008	0.008	0.000	0.000	0.000
68	A	73	ARG	1	0.776	0.885	24.583	-0.031	-0.031	0.000	0.000	0.000
69	A	74	ARG	1	0.819	0.878	19.990	-0.018	-0.018	0.000	0.000	0.000
70	A	75	ILE	0	-0.011	-0.005	18.074	0.011	0.011	0.000	0.000	0.000
71	A	76	LYS	1	0.840	0.901	18.701	-0.190	-0.190	0.000	0.000	0.000
72	A	77	GLU	-1	-0.915	-0.936	19.858	0.097	0.097	0.000	0.000	0.000
73	A	78	LEU	0	-0.039	-0.003	15.060	0.014	0.014	0.000	0.000	0.000
74	A	79	SER	0	-0.048	-0.034	11.792	0.016	0.016	0.000	0.000	0.000
75	A	80	PRO	0	-0.024	0.012	12.257	-0.060	-0.060	0.000	0.000	0.000
76	A	81	GLU	-1	-0.816	-0.917	11.808	0.431	0.431	0.000	0.000	0.000
77	A	82	ARG	1	0.876	0.945	5.830	-2.163	-2.163	0.000	0.000	0.000
78	A	83	PHE	0	0.006	-0.011	6.359	-0.215	-0.215	0.000	0.000	0.000
79	A	84	GLY	0	0.027	0.001	6.586	0.820	0.820	0.000	0.000	0.000
80	A	85	LEU	0	-0.017	0.016	9.236	-0.102	-0.102	0.000	0.000	0.000
81	A	86	THR	0	0.048	-0.001	11.932	-0.019	-0.019	0.000	0.000	0.000
82	A	87	MET	0	-0.008	0.022	14.966	-0.014	-0.014	0.000	0.000	0.000
83	A	88	GLU	-1	-0.911	-0.971	16.900	0.006	0.006	0.000	0.000	0.000
84	A	89	ASP	-1	-0.856	-0.934	13.355	-0.057	-0.057	0.000	0.000	0.000
85	A	90	VAL	0	-0.031	-0.013	14.244	-0.043	-0.043	0.000	0.000	0.000
86	A	91	LEU	0	0.021	0.008	16.446	-0.020	-0.020	0.000	0.000	0.000
87	A	92	ASN	0	0.001	-0.018	18.511	-0.014	-0.014	0.000	0.000	0.000
88	A	93	ALA	0	0.037	0.015	16.216	-0.007	-0.007	0.000	0.000	0.000
89	A	94	LEU	0	-0.030	-0.012	18.318	-0.012	-0.012	0.000	0.000	0.000
90	A	95	TRP	0	-0.027	-0.011	20.801	-0.004	-0.004	0.000	0.000	0.000
91	A	96	ILE	0	0.003	0.004	19.701	-0.004	-0.004	0.000	0.000	0.000
92	A	97	VAL	0	-0.012	-0.009	19.044	-0.007	-0.007	0.000	0.000	0.000
93	A	98	TYR	0	-0.014	0.001	22.143	0.002	0.002	0.000	0.000	0.000
94	A	99	GLU	-1	-0.923	-0.967	25.726	-0.081	-0.081	0.000	0.000	0.000
95	A	100	ALA	0	-0.016	-0.017	23.543	0.002	0.002	0.000	0.000	0.000
96	A	101	ASP	-1	-0.825	-0.897	25.519	-0.107	-0.107	0.000	0.000	0.000
97	A	102	ASN	0	-0.076	-0.040	27.206	0.010	0.010	0.000	0.000	0.000
98	A	103	LEU	0	-0.074	-0.037	27.680	0.005	0.005	0.000	0.000	0.000
99	A	104	ALA	0	0.028	0.032	26.930	0.000	0.000	0.000	0.000	0.000
100	A	105	SER	0	-0.026	-0.029	29.001	0.004	0.004	0.000	0.000	0.000
101	A	106	GLY	0	0.084	0.064	32.466	0.003	0.003	0.000	0.000	0.000
102	A	107	GLU	-1	-0.914	-0.916	34.548	-0.057	-0.057	0.000	0.000	0.000
103	A	108	ARG	1	0.799	0.857	37.049	0.055	0.055	0.000	0.000	0.000
104	A	109	GLU	-1	-0.739	-0.808	35.597	-0.072	-0.072	0.000	0.000	0.000
105	A	110	GLU	-1	-0.936	-0.969	38.477	-0.049	-0.049	0.000	0.000	0.000
106	A	111	GLY	0	0.009	-0.009	40.791	-0.001	-0.001	0.000	0.000	0.000
107	A	112	GLN	0	-0.022	0.001	41.037	0.001	0.001	0.000	0.000	0.000
108	A	113	PRO	0	-0.001	-0.002	37.344	0.001	0.001	0.000	0.000	0.000
109	A	114	GLN	0	0.050	0.054	39.322	0.001	0.001	0.000	0.000	0.000
110	A	115	ALA	0	0.031	0.021	35.745	-0.003	-0.003	0.000	0.000	0.000
111	A	116	SER	0	-0.014	-0.016	36.010	-0.004	-0.004	0.000	0.000	0.000
112	A	117	ARG	1	0.789	0.890	37.621	0.050	0.050	0.000	0.000	0.000
113	A	118	PRO	0	0.040	0.015	36.664	-0.004	-0.004	0.000	0.000	0.000
114	A	119	LEU	0	-0.046	0.002	32.797	0.001	0.001	0.000	0.000	0.000
115	A	120	TYR	0	0.040	0.012	36.329	0.003	0.003	0.000	0.000	0.000
116	A	121	SER	0	-0.012	-0.016	37.766	-0.005	-0.005	0.000	0.000	0.000
117	A	122	VAL	0	0.008	0.001	35.999	0.003	0.003	0.000	0.000	0.000
118	A	123	PHE	0	-0.010	0.010	37.461	0.002	0.002	0.000	0.000	0.000
119	A	124	ASN	0	-0.080	-0.059	41.608	0.004	0.004	0.000	0.000	0.000
120	A	125	PRO	0	0.080	0.032	41.898	0.001	0.001	0.000	0.000	0.000
121	A	126	GLY	0	-0.009	0.017	43.243	0.001	0.001	0.000	0.000	0.000
122	A	127	LYS	1	0.807	0.910	44.422	0.048	0.048	0.000	0.000	0.000
123	A	128	ALA	0	0.022	0.006	40.142	-0.003	-0.003	0.000	0.000	0.000
124	A	129	TYR	0	0.002	0.017	36.908	0.001	0.001	0.000	0.000	0.000
125	A	130	PRO	0	-0.007	0.005	38.494	0.000	0.000	0.000	0.000	0.000
126	A	131	TRP	0	-0.013	-0.025	31.271	-0.005	-0.005	0.000	0.000	0.000
127	A	132	ALA	0	0.036	0.031	35.423	0.004	0.004	0.000	0.000	0.000
128	A	133	GLU	-1	-0.945	-0.972	30.431	-0.087	-0.087	0.000	0.000	0.000
129	A	134	LEU	0	-0.055	-0.029	27.272	0.002	0.002	0.000	0.000	0.000
130	A	135	ASP	-1	-0.786	-0.874	29.608	-0.096	-0.096	0.000	0.000	0.000
131	A	136	PHE	0	-0.006	-0.016	28.644	0.002	0.002	0.000	0.000	0.000
132	A	137	GLU	-1	-0.807	-0.910	33.885	-0.065	-0.065	0.000	0.000	0.000
133	A	138	LYS	1	0.772	0.861	34.104	0.077	0.077	0.000	0.000	0.000
134	A	139	GLU	-1	-0.846	-0.912	35.661	-0.065	-0.065	0.000	0.000	0.000
135	A	140	LEU	0	-0.061	-0.029	37.668	-0.003	-0.003	0.000	0.000	0.000
136	A	141	PRO	0	-0.001	0.011	35.657	0.004	0.004	0.000	0.000	0.000
137	A	142	VAL	0	0.023	0.002	38.571	0.001	0.001	0.000	0.000	0.000
138	A	143	PRO	0	-0.056	-0.021	41.032	0.001	0.001	0.000	0.000	0.000
139	A	144	GLY	0	0.019	0.010	42.636	0.003	0.003	0.000	0.000	0.000
140	A	145	ASP	-1	-0.873	-0.948	44.766	-0.044	-0.044	0.000	0.000	0.000
141	A	146	VAL	0	0.011	0.009	42.704	-0.002	-0.002	0.000	0.000	0.000
142	A	147	PHE	0	-0.012	-0.005	43.022	0.002	0.002	0.000	0.000	0.000
143	A	148	SER	0	-0.027	-0.032	41.078	-0.002	-0.002	0.000	0.000	0.000
144	A	149	ILE	0	-0.023	0.012	34.806	0.002	0.002	0.000	0.000	0.000
145	A	150	ARG	1	0.835	0.878	37.977	0.046	0.046	0.000	0.000	0.000
146	A	151	SER	0	0.062	0.026	34.842	-0.002	-0.002	0.000	0.000	0.000
147	A	152	GLN	0	-0.048	-0.038	33.692	-0.002	-0.002	0.000	0.000	0.000
148	A	153	ASP	-1	-0.753	-0.836	33.591	-0.052	-0.052	0.000	0.000	0.000
149	A	154	TYR	0	0.090	0.039	29.986	-0.007	-0.007	0.000	0.000	0.000
150	A	155	ARG	1	0.885	0.951	29.278	0.036	0.036	0.000	0.000	0.000
151	A	156	GLU	-1	-0.800	-0.882	28.707	-0.063	-0.063	0.000	0.000	0.000
152	A	157	LEU	0	-0.036	-0.007	26.858	-0.004	-0.004	0.000	0.000	0.000
153	A	158	VAL	0	0.007	-0.012	24.214	-0.010	-0.010	0.000	0.000	0.000
154	A	159	LYS	1	0.818	0.923	24.018	0.065	0.065	0.000	0.000	0.000
155	A	160	ARG	1	0.833	0.914	24.020	0.079	0.079	0.000	0.000	0.000
156	A	161	LEU	0	0.000	-0.007	20.951	-0.011	-0.011	0.000	0.000	0.000
157	A	162	TRP	0	-0.003	-0.007	19.681	-0.023	-0.023	0.000	0.000	0.000
158	A	163	GLU	-1	-0.823	-0.897	18.366	-0.095	-0.095	0.000	0.000	0.000
159	A	164	GLU	-1	-0.782	-0.859	17.895	-0.181	-0.181	0.000	0.000	0.000
160	A	165	LEU	0	-0.004	-0.012	15.612	-0.032	-0.032	0.000	0.000	0.000
161	A	166	SER	0	-0.003	0.008	13.827	-0.039	-0.039	0.000	0.000	0.000
162	A	167	LYS	1	0.820	0.914	13.392	0.182	0.182	0.000	0.000	0.000
163	A	168	ALA	0	-0.051	-0.018	13.344	-0.014	-0.014	0.000	0.000	0.000
164	A	169	LYS	1	0.906	0.939	7.973	0.367	0.367	0.000	0.000	0.000
165	A	170	LEU	0	0.054	0.033	6.819	0.070	0.070	0.000	0.000	0.000
166	A	171	ARG	1	0.837	0.900	6.867	0.615	0.615	0.000	0.000	0.000
167	A	172	SER	0	0.040	-0.022	9.350	0.234	0.234	0.000	0.000	0.000
168	A	173	ASP	-1	-0.801	-0.858	11.325	-0.611	-0.611	0.000	0.000	0.000
169	A	174	ARG	1	0.677	0.781	11.162	0.531	0.531	0.000	0.000	0.000
170	A	175	LEU	0	0.052	0.030	12.425	0.072	0.072	0.000	0.000	0.000
171	A	176	LEU	0	0.004	0.010	15.186	0.062	0.062	0.000	0.000	0.000
172	A	177	PRO	0	-0.033	-0.014	16.574	0.040	0.040	0.000	0.000	0.000
173	A	178	VAL	0	0.027	0.016	16.959	0.033	0.033	0.000	0.000	0.000
174	A	179	LEU	0	0.025	0.001	18.037	0.032	0.032	0.000	0.000	0.000
175	A	180	GLU	-1	-0.763	-0.833	21.251	-0.183	-0.183	0.000	0.000	0.000
176	A	181	LYS	1	0.832	0.928	22.815	0.168	0.168	0.000	0.000	0.000
177	A	182	TYR	0	-0.035	-0.050	22.147	0.021	0.021	0.000	0.000	0.000
178	A	183	LEU	0	-0.002	-0.004	22.913	0.013	0.013	0.000	0.000	0.000
179	A	184	THR	0	0.012	0.004	26.425	0.001	0.001	0.000	0.000	0.000
180	A	185	PHE	0	0.000	0.004	28.738	0.003	0.003	0.000	0.000	0.000
181	A	186	VAL	0	0.001	0.000	29.310	0.008	0.008	0.000	0.000	0.000
182	A	187	SER	0	-0.008	-0.004	31.184	-0.005	-0.005	0.000	0.000	0.000
183	A	188	SER	0	0.078	0.022	29.961	0.001	0.001	0.000	0.000	0.000
184	A	189	VAL	0	0.009	-0.001	30.902	0.000	0.000	0.000	0.000	0.000
185	A	190	THR	0	-0.029	-0.007	33.805	0.000	0.000	0.000	0.000	0.000
186	A	191	SER	0	0.000	-0.047	36.670	0.005	0.005	0.000	0.000	0.000
187	A	192	GLU	-1	-0.891	-0.953	39.658	-0.044	-0.044	0.000	0.000	0.000
188	A	193	GLY	0	0.009	0.007	40.925	0.002	0.002	0.000	0.000	0.000
189	A	194	ASN	0	-0.038	-0.004	33.859	-0.005	-0.005	0.000	0.000	0.000
190	A	195	ILE	0	0.000	-0.003	36.472	-0.001	-0.001	0.000	0.000	0.000
191	A	196	ILE	0	-0.029	0.000	30.578	-0.004	-0.004	0.000	0.000	0.000
192	A	197	SER	0	0.000	-0.009	29.243	-0.001	-0.001	0.000	0.000	0.000
193	A	198	LEU	0	0.007	-0.008	26.158	-0.005	-0.005	0.000	0.000	0.000
194	A	199	TYR	0	-0.002	-0.016	20.887	-0.014	-0.014	0.000	0.000	0.000
195	A	200	ASP	-1	-0.732	-0.852	24.288	-0.162	-0.162	0.000	0.000	0.000
196	A	201	HIS	0	-0.003	-0.001	26.070	-0.005	-0.005	0.000	0.000	0.000
197	A	202	MET	0	0.000	0.010	21.616	-0.011	-0.011	0.000	0.000	0.000
198	A	203	ARG	1	0.817	0.903	20.985	0.169	0.169	0.000	0.000	0.000
199	A	204	MET	0	-0.055	-0.022	21.397	-0.013	-0.013	0.000	0.000	0.000
200	A	205	THR	0	0.036	0.023	22.121	0.000	0.000	0.000	0.000	0.000
201	A	206	SER	0	-0.070	-0.038	16.870	-0.009	-0.009	0.000	0.000	0.000
202	A	207	ALA	0	-0.005	0.003	19.088	-0.010	-0.010	0.000	0.000	0.000
203	A	208	ILE	0	-0.012	-0.012	20.782	-0.001	-0.001	0.000	0.000	0.000
204	A	209	ALA	0	0.048	0.028	19.554	0.012	0.012	0.000	0.000	0.000
205	A	210	LEU	0	-0.004	0.004	15.099	0.007	0.007	0.000	0.000	0.000
206	A	211	ALA	0	-0.022	-0.013	18.389	0.008	0.008	0.000	0.000	0.000
207	A	212	MET	0	0.005	-0.004	21.574	0.015	0.015	0.000	0.000	0.000
208	A	213	LEU	0	0.014	0.019	15.359	0.016	0.016	0.000	0.000	0.000
209	A	214	ARG	1	0.777	0.871	13.862	0.401	0.401	0.000	0.000	0.000
210	A	215	ALA	0	-0.032	-0.017	19.957	0.015	0.015	0.000	0.000	0.000
211	A	216	GLY	0	0.027	0.021	21.779	0.018	0.018	0.000	0.000	0.000
212	A	217	CYS	0	-0.124	-0.061	22.831	0.018	0.018	0.000	0.000	0.000
213	A	218	THR	0	0.017	0.001	21.268	-0.012	-0.012	0.000	0.000	0.000
214	A	219	ALA	0	-0.005	0.011	22.748	0.004	0.004	0.000	0.000	0.000
215	A	220	GLU	-1	-0.883	-0.905	24.706	-0.035	-0.035	0.000	0.000	0.000
216	A	228	ARG	1	0.940	0.930	30.611	0.054	0.054	0.000	0.000	0.000
217	A	229	LYS	1	0.902	0.964	31.871	0.057	0.057	0.000	0.000	0.000
218	A	230	GLU	-1	-0.807	-0.882	31.143	-0.071	-0.071	0.000	0.000	0.000
219	A	231	LYS	1	0.857	0.934	32.628	0.079	0.079	0.000	0.000	0.000
220	A	232	ARG	1	0.838	0.878	26.104	0.086	0.086	0.000	0.000	0.000
221	A	233	PHE	0	0.050	0.044	25.149	-0.009	-0.009	0.000	0.000	0.000
222	A	234	LEU	0	-0.048	-0.025	27.476	0.014	0.014	0.000	0.000	0.000
223	A	235	LEU	0	-0.002	0.013	28.174	-0.009	-0.009	0.000	0.000	0.000
224	A	236	ILE	0	0.007	-0.005	27.159	0.010	0.010	0.000	0.000	0.000
225	A	237	GLU	-1	-0.730	-0.837	29.953	-0.104	-0.104	0.000	0.000	0.000
226	A	238	GLY	0	0.002	0.000	31.786	0.005	0.005	0.000	0.000	0.000
227	A	239	ASP	-1	-0.796	-0.908	32.623	-0.091	-0.091	0.000	0.000	0.000
228	A	240	PHE	0	0.055	0.036	32.724	0.003	0.003	0.000	0.000	0.000
229	A	241	SER	0	-0.035	-0.025	37.624	0.001	0.001	0.000	0.000	0.000
230	A	242	GLY	0	0.045	0.032	41.459	0.002	0.002	0.000	0.000	0.000
231	A	243	ILE	0	0.014	0.010	37.764	0.001	0.001	0.000	0.000	0.000
232	A	244	GLN	0	-0.018	-0.033	40.948	0.000	0.000	0.000	0.000	0.000
233	A	245	ASP	-1	-0.893	-0.964	44.072	-0.057	-0.057	0.000	0.000	0.000
234	A	246	PHE	0	0.061	0.037	37.994	0.002	0.002	0.000	0.000	0.000
235	A	247	ILE	0	-0.008	0.006	39.122	0.001	0.001	0.000	0.000	0.000
236	A	248	TYR	0	-0.049	-0.046	42.761	0.003	0.003	0.000	0.000	0.000
237	A	249	ARG	1	0.824	0.878	46.511	0.052	0.052	0.000	0.000	0.000
238	A	250	VAL	0	0.048	0.039	44.429	0.002	0.002	0.000	0.000	0.000
239	A	251	SER	0	-0.057	-0.024	47.875	0.002	0.002	0.000	0.000	0.000
240	A	252	GLY	0	0.057	0.034	49.305	0.002	0.002	0.000	0.000	0.000
241	A	253	LYS	1	0.842	0.939	48.658	0.041	0.041	0.000	0.000	0.000
242	A	254	GLY	0	0.072	0.047	46.970	0.000	0.000	0.000	0.000	0.000
243	A	255	THR	0	-0.027	-0.051	47.860	0.002	0.002	0.000	0.000	0.000
244	A	256	LEU	0	0.036	0.020	44.867	-0.002	-0.002	0.000	0.000	0.000
245	A	257	LYS	1	0.911	0.959	42.850	0.050	0.050	0.000	0.000	0.000
246	A	258	TYR	0	0.029	0.019	41.520	-0.003	-0.003	0.000	0.000	0.000
247	A	259	LEU	0	-0.024	-0.004	41.700	-0.002	-0.002	0.000	0.000	0.000
248	A	260	ARG	1	0.848	0.911	36.897	0.076	0.076	0.000	0.000	0.000
249	A	261	ALA	0	-0.031	-0.010	37.508	-0.004	-0.004	0.000	0.000	0.000
250	A	262	ARG	1	0.920	0.972	36.917	0.061	0.061	0.000	0.000	0.000
251	A	263	SER	0	-0.012	-0.018	36.983	-0.005	-0.005	0.000	0.000	0.000
252	A	264	ALA	0	0.000	-0.013	33.631	-0.005	-0.005	0.000	0.000	0.000
253	A	265	TYR	0	-0.047	-0.030	32.070	-0.001	-0.001	0.000	0.000	0.000
254	A	266	LEU	0	0.027	0.010	32.342	-0.006	-0.006	0.000	0.000	0.000
255	A	267	GLU	-1	-0.845	-0.909	30.154	-0.128	-0.128	0.000	0.000	0.000
256	A	268	LEU	0	-0.010	0.007	27.314	-0.011	-0.011	0.000	0.000	0.000
257	A	269	ILE	0	-0.003	0.007	27.805	-0.010	-0.010	0.000	0.000	0.000
258	A	270	GLY	0	0.013	0.004	29.001	-0.005	-0.005	0.000	0.000	0.000
259	A	271	TRP	0	0.026	-0.005	22.697	-0.016	-0.016	0.000	0.000	0.000
260	A	272	ASP	-1	-0.706	-0.850	24.316	-0.189	-0.189	0.000	0.000	0.000
261	A	273	VAL	0	-0.022	-0.007	24.753	-0.008	-0.008	0.000	0.000	0.000
262	A	274	VAL	0	-0.016	-0.006	22.810	-0.008	-0.008	0.000	0.000	0.000
263	A	275	LEU	0	0.019	0.000	19.115	-0.018	-0.018	0.000	0.000	0.000
264	A	276	GLU	-1	-0.765	-0.831	20.115	-0.234	-0.234	0.000	0.000	0.000
265	A	277	ILE	0	-0.041	-0.025	21.515	-0.009	-0.009	0.000	0.000	0.000
266	A	278	LEU	0	-0.072	-0.038	18.070	-0.007	-0.007	0.000	0.000	0.000
267	A	279	SER	0	0.013	-0.004	16.722	-0.048	-0.048	0.000	0.000	0.000
268	A	280	ARG	1	0.738	0.853	17.141	0.152	0.152	0.000	0.000	0.000
269	A	281	LEU	0	-0.034	-0.006	18.986	0.004	0.004	0.000	0.000	0.000
270	A	282	GLY	0	0.055	0.036	15.629	-0.004	-0.004	0.000	0.000	0.000
271	A	283	LEU	0	-0.071	-0.021	15.717	-0.018	-0.018	0.000	0.000	0.000
272	A	284	THR	0	0.069	0.018	13.949	-0.009	-0.009	0.000	0.000	0.000
273	A	285	ARG	1	0.875	0.906	16.751	0.308	0.308	0.000	0.000	0.000
274	A	286	ALA	0	0.014	0.014	18.148	0.030	0.030	0.000	0.000	0.000
275	A	287	ASN	0	-0.005	-0.014	19.144	0.000	0.000	0.000	0.000	0.000
276	A	288	VAL	0	-0.011	0.011	21.733	0.025	0.025	0.000	0.000	0.000
277	A	289	VAL	0	0.003	0.008	23.963	-0.001	-0.001	0.000	0.000	0.000
278	A	290	PHE	0	-0.011	-0.014	27.039	0.003	0.003	0.000	0.000	0.000
279	A	291	ASN	0	-0.013	-0.028	25.681	0.010	0.010	0.000	0.000	0.000
280	A	292	ALA	0	0.030	0.024	28.476	-0.003	-0.003	0.000	0.000	0.000
281	A	293	GLY	0	-0.010	-0.009	31.430	0.005	0.005	0.000	0.000	0.000
282	A	294	GLY	0	0.040	0.017	32.597	0.006	0.006	0.000	0.000	0.000
283	A	295	HIS	0	-0.084	-0.050	33.128	0.000	0.000	0.000	0.000	0.000
284	A	296	PHE	0	0.050	0.017	28.198	-0.006	-0.006	0.000	0.000	0.000
285	A	297	MET	0	-0.060	-0.025	28.860	0.011	0.011	0.000	0.000	0.000
286	A	298	ILE	0	-0.004	0.002	23.456	-0.010	-0.010	0.000	0.000	0.000
287	A	299	ILE	0	0.000	0.008	24.856	0.016	0.016	0.000	0.000	0.000
288	A	300	ALA	0	0.039	0.019	23.474	-0.022	-0.022	0.000	0.000	0.000
289	A	301	GLN	0	0.104	0.056	21.270	0.007	0.007	0.000	0.000	0.000
290	A	302	ASN	0	-0.112	-0.053	24.931	0.011	0.011	0.000	0.000	0.000
291	A	303	THR	0	0.042	-0.008	23.978	0.006	0.006	0.000	0.000	0.000
292	A	304	PRO	0	0.000	-0.022	26.874	-0.003	-0.003	0.000	0.000	0.000
293	A	305	ASP	-1	-0.804	-0.878	22.243	-0.156	-0.156	0.000	0.000	0.000
294	A	306	ALA	0	0.023	0.023	24.184	-0.003	-0.003	0.000	0.000	0.000
295	A	307	VAL	0	-0.035	-0.023	25.270	0.001	0.001	0.000	0.000	0.000
296	A	308	LYS	1	0.878	0.934	28.013	0.089	0.089	0.000	0.000	0.000
297	A	309	GLU	-1	-0.775	-0.883	23.045	-0.164	-0.164	0.000	0.000	0.000
298	A	310	LEU	0	-0.003	-0.004	26.174	0.000	0.000	0.000	0.000	0.000
299	A	311	GLU	-1	-0.959	-0.980	28.232	-0.082	-0.082	0.000	0.000	0.000
300	A	312	GLU	-1	-0.843	-0.914	28.002	-0.106	-0.106	0.000	0.000	0.000
301	A	313	ILE	0	0.008	0.011	24.159	0.004	0.004	0.000	0.000	0.000
302	A	314	ARG	1	0.842	0.912	28.704	0.101	0.101	0.000	0.000	0.000
303	A	315	ALA	0	-0.026	-0.010	32.017	0.005	0.005	0.000	0.000	0.000
304	A	316	LYS	1	0.822	0.904	30.194	0.105	0.105	0.000	0.000	0.000
305	A	317	ALA	0	0.015	0.004	30.682	0.002	0.002	0.000	0.000	0.000
306	A	318	VAL	0	-0.049	-0.022	32.434	0.004	0.004	0.000	0.000	0.000
307	A	319	GLU	-1	-0.837	-0.923	34.900	-0.082	-0.082	0.000	0.000	0.000
308	A	320	TRP	0	-0.072	-0.020	33.238	0.001	0.001	0.000	0.000	0.000
309	A	321	LEU	0	0.032	0.011	34.949	0.003	0.003	0.000	0.000	0.000
310	A	322	TYR	0	-0.019	-0.026	37.441	0.004	0.004	0.000	0.000	0.000
311	A	323	ARG	1	0.823	0.894	35.284	0.083	0.083	0.000	0.000	0.000
312	A	324	GLU	-1	-0.870	-0.901	35.537	-0.082	-0.082	0.000	0.000	0.000
313	A	325	PHE	0	-0.037	-0.031	35.772	0.001	0.001	0.000	0.000	0.000
314	A	326	GLU	-1	-0.824	-0.859	41.273	-0.060	-0.060	0.000	0.000	0.000
315	A	327	SER	0	-0.069	-0.031	43.764	0.003	0.003	0.000	0.000	0.000
316	A	328	ASP	-1	-0.953	-0.972	42.895	-0.060	-0.060	0.000	0.000	0.000
317	A	329	LEU	0	-0.097	-0.061	37.391	0.000	0.000	0.000	0.000	0.000
318	A	330	TYR	0	-0.039	-0.039	39.498	-0.002	-0.002	0.000	0.000	0.000
319	A	331	LEU	0	-0.014	-0.012	32.148	-0.001	-0.001	0.000	0.000	0.000
320	A	332	ALA	0	-0.012	0.012	36.727	0.003	0.003	0.000	0.000	0.000
321	A	333	ILE	0	0.052	0.005	30.255	-0.005	-0.005	0.000	0.000	0.000
322	A	334	GLU	-1	-0.842	-0.899	33.753	-0.082	-0.082	0.000	0.000	0.000
323	A	335	TRP	0	0.069	0.025	31.226	-0.007	-0.007	0.000	0.000	0.000
324	A	336	GLU	-1	-0.816	-0.879	32.979	-0.070	-0.070	0.000	0.000	0.000
325	A	337	PRO	0	-0.051	-0.014	32.325	-0.007	-0.007	0.000	0.000	0.000
326	A	338	VAL	0	-0.013	-0.005	31.308	0.007	0.007	0.000	0.000	0.000
327	A	339	SER	0	-0.032	-0.034	32.031	-0.001	-0.001	0.000	0.000	0.000
328	A	340	GLY	0	0.058	0.023	30.970	-0.001	-0.001	0.000	0.000	0.000
329	A	341	ARG	1	0.891	0.941	31.731	0.065	0.065	0.000	0.000	0.000
330	A	342	GLU	-1	-0.862	-0.918	34.857	-0.073	-0.073	0.000	0.000	0.000
331	A	343	PHE	0	0.007	-0.010	29.798	-0.004	-0.004	0.000	0.000	0.000
332	A	344	GLY	0	0.081	0.033	33.993	-0.002	-0.002	0.000	0.000	0.000
333	A	345	ARG	1	0.789	0.898	36.832	0.065	0.065	0.000	0.000	0.000
334	A	346	GLU	-1	-0.861	-0.929	40.294	-0.057	-0.057	0.000	0.000	0.000
335	A	347	GLY	0	-0.002	0.000	42.836	0.001	0.001	0.000	0.000	0.000
336	A	348	GLY	0	-0.005	0.002	45.475	0.002	0.002	0.000	0.000	0.000
337	A	349	LYS	1	0.788	0.881	44.363	0.052	0.052	0.000	0.000	0.000
338	A	350	ASN	0	0.012	-0.010	39.939	-0.004	-0.004	0.000	0.000	0.000
339	A	351	LEU	0	0.047	0.020	38.702	-0.001	-0.001	0.000	0.000	0.000
340	A	352	PHE	0	0.078	0.059	32.450	-0.002	-0.002	0.000	0.000	0.000
341	A	353	ALA	0	0.033	0.014	37.187	-0.002	-0.002	0.000	0.000	0.000
342	A	354	GLU	-1	-0.825	-0.904	39.595	-0.056	-0.056	0.000	0.000	0.000
343	A	355	ALA	0	0.013	0.010	36.448	0.001	0.001	0.000	0.000	0.000
344	A	356	ARG	1	0.828	0.902	34.225	0.098	0.098	0.000	0.000	0.000
345	A	357	LYS	1	0.833	0.911	37.601	0.064	0.064	0.000	0.000	0.000
346	A	358	ARG	1	0.771	0.859	37.634	0.074	0.074	0.000	0.000	0.000
347	A	359	LEU	0	-0.034	-0.005	33.164	0.002	0.002	0.000	0.000	0.000
348	A	360	LYS	1	0.850	0.912	37.302	0.090	0.090	0.000	0.000	0.000
349	A	361	HIS	0	0.012	0.007	39.355	0.001	0.001	0.000	0.000	0.000
350	A	362	LYS	1	0.818	0.890	36.694	0.084	0.084	0.000	0.000	0.000
351	A	363	LEU	0	0.007	0.006	35.591	0.002	0.002	0.000	0.000	0.000
352	A	364	THR	0	-0.001	0.002	39.903	0.001	0.001	0.000	0.000	0.000
353	A	365	VAL	0	-0.013	-0.011	43.544	0.003	0.003	0.000	0.000	0.000
354	A	366	ARG	1	0.830	0.892	38.479	0.078	0.078	0.000	0.000	0.000
355	A	367	LYS	1	0.843	0.929	39.392	0.082	0.082	0.000	0.000	0.000
356	A	368	LEU	0	-0.060	-0.008	43.538	0.002	0.002	0.000	0.000	0.000
357	A	369	LYS	1	0.936	0.985	43.802	0.056	0.056	0.000	0.000	0.000
358	A	425	ASN	0	-0.017	-0.031	34.948	0.001	0.001	0.000	0.000	0.000
359	A	426	LEU	0	0.022	0.016	36.667	0.000	0.000	0.000	0.000	0.000
360	A	427	PRO	0	0.008	0.023	34.272	0.002	0.002	0.000	0.000	0.000
361	A	428	LYS	1	0.909	0.932	28.132	0.096	0.096	0.000	0.000	0.000
362	A	429	LEU	0	-0.013	0.011	29.253	-0.002	-0.002	0.000	0.000	0.000
363	A	430	LEU	0	-0.032	-0.032	26.534	0.003	0.003	0.000	0.000	0.000
364	A	431	GLY	0	0.043	0.018	25.096	-0.009	-0.009	0.000	0.000	0.000
365	A	432	PHE	0	-0.009	-0.008	24.722	0.016	0.016	0.000	0.000	0.000
366	A	433	GLY	0	0.009	0.017	21.370	-0.017	-0.017	0.000	0.000	0.000
367	A	434	ARG	1	0.784	0.878	19.797	0.252	0.252	0.000	0.000	0.000
368	A	435	THR	0	-0.004	-0.005	20.316	-0.017	-0.017	0.000	0.000	0.000
369	A	436	ALA	0	0.097	0.052	21.789	0.001	0.001	0.000	0.000	0.000
370	A	437	LYS	1	0.843	0.925	23.210	0.128	0.128	0.000	0.000	0.000
371	A	438	ASN	0	-0.096	-0.049	25.078	0.005	0.005	0.000	0.000	0.000
372	A	439	ASP	-1	-0.872	-0.929	23.108	-0.142	-0.142	0.000	0.000	0.000
373	A	440	ALA	0	-0.003	-0.012	26.767	0.001	0.001	0.000	0.000	0.000
374	A	441	GLY	0	-0.032	-0.023	28.012	-0.004	-0.004	0.000	0.000	0.000
375	A	442	VAL	0	-0.020	0.000	26.790	-0.002	-0.002	0.000	0.000	0.000
376	A	443	LEU	0	-0.082	-0.041	29.213	0.009	0.009	0.000	0.000	0.000
377	A	444	VAL	0	-0.054	-0.029	30.632	0.007	0.007	0.000	0.000	0.000
378	A	445	GLU	-1	-0.795	-0.909	29.790	-0.126	-0.126	0.000	0.000	0.000
379	A	446	GLY	0	0.029	0.032	28.926	0.005	0.005	0.000	0.000	0.000
380	A	447	PRO	0	-0.032	-0.026	28.416	0.005	0.005	0.000	0.000	0.000
381	A	448	PHE	0	-0.055	-0.032	24.946	0.007	0.007	0.000	0.000	0.000
382	A	449	SER	0	-0.041	-0.014	23.134	-0.014	-0.014	0.000	0.000	0.000
383	A	450	GLY	0	0.064	0.055	25.417	0.010	0.010	0.000	0.000	0.000
384	A	451	PHE	0	0.007	-0.012	24.017	-0.016	-0.016	0.000	0.000	0.000
385	A	452	VAL	0	0.043	0.034	24.496	0.016	0.016	0.000	0.000	0.000
386	A	453	PRO	0	-0.024	0.005	25.871	-0.009	-0.009	0.000	0.000	0.000
387	A	454	TYR	0	0.049	0.001	23.301	0.008	0.008	0.000	0.000	0.000
388	A	455	LEU	0	-0.053	-0.030	26.702	0.002	0.002	0.000	0.000	0.000
389	A	456	GLN	0	0.088	0.037	25.568	-0.008	-0.008	0.000	0.000	0.000
390	A	457	GLY	0	-0.013	0.007	26.489	0.001	0.001	0.000	0.000	0.000
391	A	458	GLY	0	0.017	0.031	27.605	0.004	0.004	0.000	0.000	0.000
392	A	459	ARG	1	0.878	0.925	22.163	0.106	0.106	0.000	0.000	0.000
393	A	460	PRO	0	-0.013	-0.011	18.760	-0.002	-0.002	0.000	0.000	0.000
394	A	461	VAL	0	0.015	0.015	18.714	-0.002	-0.002	0.000	0.000	0.000
395	A	462	GLY	0	0.025	0.018	17.717	0.019	0.019	0.000	0.000	0.000
396	A	463	GLU	-1	-0.863	-0.945	13.207	-0.342	-0.342	0.000	0.000	0.000
397	A	464	GLN	0	-0.011	0.001	14.334	-0.015	-0.015	0.000	0.000	0.000
398	A	465	ILE	0	0.005	0.004	17.060	0.042	0.042	0.000	0.000	0.000
399	A	466	LEU	0	0.005	0.021	19.397	-0.011	-0.011	0.000	0.000	0.000
400	A	467	VAL	0	-0.049	-0.028	20.649	0.021	0.021	0.000	0.000	0.000
401	A	468	LYS	1	0.886	0.929	23.447	0.105	0.105	0.000	0.000	0.000
402	A	469	ASN	0	-0.037	-0.023	26.984	0.000	0.000	0.000	0.000	0.000
403	A	470	THR	0	0.014	0.006	23.171	0.006	0.006	0.000	0.000	0.000
404	A	471	LEU	0	0.034	0.010	22.319	-0.010	-0.010	0.000	0.000	0.000
405	A	472	ASN	0	-0.040	-0.029	19.887	-0.021	-0.021	0.000	0.000	0.000
406	A	473	PRO	0	-0.025	0.012	15.910	0.018	0.018	0.000	0.000	0.000
407	A	474	GLY	0	-0.032	-0.019	17.149	0.020	0.020	0.000	0.000	0.000
408	A	475	GLU	-1	-0.816	-0.884	15.509	-0.310	-0.310	0.000	0.000	0.000
409	A	476	ILE	0	0.009	0.006	12.452	-0.012	-0.012	0.000	0.000	0.000
410	A	477	PRO	0	-0.013	-0.013	8.351	-0.033	-0.033	0.000	0.000	0.000
411	A	478	GLU	-1	-0.923	-0.958	8.513	-0.481	-0.481	0.000	0.000	0.000
412	A	479	SER	0	0.007	-0.020	7.129	-0.047	-0.047	0.000	0.000	0.000
413	A	480	ALA	0	0.004	0.012	8.777	0.007	0.007	0.000	0.000	0.000
414	A	481	GLN	0	-0.024	-0.008	10.733	0.035	0.035	0.000	0.000	0.000
415	A	482	PHE	0	0.001	-0.004	13.898	0.070	0.070	0.000	0.000	0.000
416	A	483	VAL	0	-0.013	-0.012	16.508	-0.012	-0.012	0.000	0.000	0.000
417	A	484	PRO	0	-0.044	0.000	19.239	0.025	0.025	0.000	0.000	0.000
418	A	485	TYR	0	-0.075	-0.062	22.212	-0.001	-0.001	0.000	0.000	0.000
419	A	486	PHE	0	0.025	0.005	25.667	0.006	0.006	0.000	0.000	0.000
420	A	487	VAL	0	-0.014	-0.012	29.219	0.002	0.002	0.000	0.000	0.000
421	A	488	ALA	0	0.023	0.031	32.567	0.003	0.003	0.000	0.000	0.000
422	A	489	ASP	-1	-0.800	-0.889	34.133	-0.092	-0.092	0.000	0.000	0.000
423	A	490	TYR	0	0.025	0.013	36.763	0.002	0.002	0.000	0.000	0.000
424	A	491	PHE	0	-0.037	-0.040	37.375	0.002	0.002	0.000	0.000	0.000
425	A	492	LYS	1	0.851	0.929	42.036	0.046	0.046	0.000	0.000	0.000
426	A	493	LYS	1	0.852	0.889	40.598	0.054	0.054	0.000	0.000	0.000
427	A	494	ASP	-1	-0.823	-0.892	44.030	-0.049	-0.049	0.000	0.000	0.000
428	A	495	PRO	0	0.044	-0.007	45.732	-0.001	-0.001	0.000	0.000	0.000
429	A	496	LYS	1	0.907	0.949	44.484	0.043	0.043	0.000	0.000	0.000
430	A	497	GLY	0	-0.027	-0.010	42.289	-0.001	-0.001	0.000	0.000	0.000
431	A	498	GLY	0	0.014	0.022	41.165	-0.003	-0.003	0.000	0.000	0.000
432	A	499	VAL	0	-0.054	-0.028	40.461	-0.001	-0.001	0.000	0.000	0.000
433	A	500	ALA	0	0.024	0.019	43.500	0.002	0.002	0.000	0.000	0.000
434	A	501	THR	0	-0.076	-0.077	46.651	-0.001	-0.001	0.000	0.000	0.000
435	A	502	PHE	0	0.017	-0.015	48.756	0.000	0.000	0.000	0.000	0.000
436	A	503	GLU	-1	-0.857	-0.947	51.709	-0.041	-0.041	0.000	0.000	0.000
437	A	504	GLU	-1	-0.821	-0.887	49.556	-0.045	-0.045	0.000	0.000	0.000
438	A	505	LEU	0	-0.011	0.003	47.752	0.001	0.001	0.000	0.000	0.000
439	A	506	SER	0	-0.033	-0.039	51.935	0.001	0.001	0.000	0.000	0.000
440	A	507	MET	0	-0.054	-0.035	55.248	0.002	0.002	0.000	0.000	0.000
441	A	508	ALA	0	0.000	0.017	53.698	0.001	0.001	0.000	0.000	0.000
442	A	509	SER	0	-0.072	-0.047	55.732	-0.001	-0.001	0.000	0.000	0.000
443	A	510	THR	0	-0.070	-0.057	57.377	0.002	0.002	0.000	0.000	0.000
444	A	511	GLY	0	-0.002	-0.002	59.997	0.000	0.000	0.000	0.000	0.000
445	A	512	THR	0	-0.087	-0.046	61.555	0.001	0.001	0.000	0.000	0.000
446	A	513	ARG	1	0.970	0.999	59.640	0.029	0.029	0.000	0.000	0.000
447	A	514	ARG	1	0.793	0.884	58.716	0.034	0.034	0.000	0.000	0.000
448	A	515	LEU	0	0.072	0.048	51.263	0.000	0.000	0.000	0.000	0.000
449	A	516	GLY	0	0.004	-0.005	53.543	0.001	0.001	0.000	0.000	0.000
450	A	517	VAL	0	-0.055	-0.024	50.184	-0.002	-0.002	0.000	0.000	0.000
451	A	518	MET	0	-0.002	0.001	47.539	0.002	0.002	0.000	0.000	0.000
452	A	519	LYS	1	0.856	0.926	46.250	0.058	0.058	0.000	0.000	0.000
453	A	520	GLY	0	0.030	-0.008	46.679	0.003	0.003	0.000	0.000	0.000
454	A	521	ASP	-1	-0.799	-0.873	44.511	-0.061	-0.061	0.000	0.000	0.000
455	A	522	VAL	0	0.015	0.013	41.869	0.003	0.003	0.000	0.000	0.000
456	A	523	ASP	-1	-0.759	-0.846	44.948	-0.052	-0.052	0.000	0.000	0.000
457	A	524	ARG	1	0.900	0.933	46.737	0.050	0.050	0.000	0.000	0.000
458	A	525	LEU	0	0.072	0.054	39.268	0.000	0.000	0.000	0.000	0.000
459	A	526	GLY	0	-0.004	-0.013	41.541	-0.002	-0.002	0.000	0.000	0.000
460	A	527	GLU	-1	-0.808	-0.873	42.260	-0.062	-0.062	0.000	0.000	0.000
461	A	528	PHE	0	0.031	0.019	38.696	0.001	0.001	0.000	0.000	0.000
462	A	529	PHE	0	0.014	-0.011	35.886	-0.001	-0.001	0.000	0.000	0.000
463	A	530	SER	0	-0.062	-0.055	39.105	-0.004	-0.004	0.000	0.000	0.000
464	A	531	SER	0	-0.104	-0.053	41.775	0.002	0.002	0.000	0.000	0.000
465	A	532	MET	0	-0.014	0.028	36.876	-0.001	-0.001	0.000	0.000	0.000
466	A	533	ASP	-1	-0.800	-0.905	37.989	-0.073	-0.073	0.000	0.000	0.000
467	A	534	SER	0	0.026	0.016	33.294	0.000	0.000	0.000	0.000	0.000
468	A	535	PRO	0	0.018	0.007	29.543	0.000	0.000	0.000	0.000	0.000
469	A	536	SER	0	0.057	-0.006	29.546	-0.006	-0.006	0.000	0.000	0.000
470	A	537	LYS	1	0.783	0.891	30.532	0.076	0.076	0.000	0.000	0.000
471	A	538	LEU	0	0.027	0.006	32.092	0.002	0.002	0.000	0.000	0.000
472	A	539	ALA	0	-0.004	0.020	28.001	0.000	0.000	0.000	0.000	0.000
473	A	540	THR	0	0.006	-0.005	30.030	0.000	0.000	0.000	0.000	0.000
474	A	541	ALA	0	-0.022	-0.006	31.817	0.003	0.003	0.000	0.000	0.000
475	A	542	SER	0	-0.046	-0.048	31.511	0.000	0.000	0.000	0.000	0.000
476	A	543	ARG	1	0.813	0.877	27.072	0.149	0.149	0.000	0.000	0.000
477	A	544	PHE	0	0.013	0.004	30.951	0.003	0.003	0.000	0.000	0.000
478	A	545	MET	0	-0.018	0.013	33.905	0.007	0.007	0.000	0.000	0.000
479	A	546	ASP	-1	-0.799	-0.901	31.647	-0.113	-0.113	0.000	0.000	0.000
480	A	547	TYR	0	0.001	-0.019	26.709	0.003	0.003	0.000	0.000	0.000
481	A	548	PHE	0	-0.031	0.004	33.263	0.004	0.004	0.000	0.000	0.000
482	A	549	PHE	0	-0.025	-0.023	37.051	0.002	0.002	0.000	0.000	0.000
483	A	550	LYS	1	0.788	0.872	32.544	0.108	0.108	0.000	0.000	0.000
484	A	551	GLY	0	0.052	0.034	33.231	-0.005	-0.005	0.000	0.000	0.000
485	A	552	TYR	0	-0.019	-0.012	33.935	0.004	0.004	0.000	0.000	0.000
486	A	553	ILE	0	-0.026	-0.017	37.349	0.005	0.005	0.000	0.000	0.000
487	A	554	GLY	0	0.025	0.013	37.924	0.004	0.004	0.000	0.000	0.000
488	A	555	ALA	0	0.057	0.036	38.436	0.004	0.004	0.000	0.000	0.000
489	A	556	ILE	0	-0.056	-0.022	40.178	0.005	0.005	0.000	0.000	0.000
490	A	557	ILE	0	-0.038	-0.017	41.310	0.004	0.004	0.000	0.000	0.000
491	A	558	GLU	-1	-0.859	-0.937	39.712	-0.064	-0.064	0.000	0.000	0.000
492	A	559	GLY	0	-0.034	-0.018	43.809	0.002	0.002	0.000	0.000	0.000
493	A	560	LYS	1	0.764	0.865	39.869	0.067	0.067	0.000	0.000	0.000
494	A	561	PHE	0	0.010	-0.008	38.692	0.001	0.001	0.000	0.000	0.000
495	A	562	GLY	0	0.032	0.019	44.633	0.001	0.001	0.000	0.000	0.000
496	A	563	TYR	0	-0.010	-0.004	47.538	0.002	0.002	0.000	0.000	0.000
497	A	564	ILE	0	-0.001	0.007	44.293	0.001	0.001	0.000	0.000	0.000
498	A	565	ILE	0	-0.054	-0.010	45.759	0.000	0.000	0.000	0.000	0.000
499	A	566	GLY	0	0.025	0.017	49.172	0.001	0.001	0.000	0.000	0.000
500	A	567	ASP	-1	-0.922	-0.964	52.621	-0.036	-0.036	0.000	0.000	0.000
501	A	568	VAL	0	-0.013	-0.015	52.027	-0.001	-0.001	0.000	0.000	0.000
502	A	569	PRO	0	-0.074	-0.041	55.444	0.001	0.001	0.000	0.000	0.000
503	A	570	SER	0	0.005	-0.005	55.835	-0.001	-0.001	0.000	0.000	0.000
504	A	571	LEU	0	-0.056	-0.032	57.460	0.002	0.002	0.000	0.000	0.000
505	A	572	ARG	1	0.871	0.930	54.738	0.039	0.039	0.000	0.000	0.000
506	A	573	ASP	-1	-0.791	-0.860	55.141	-0.034	-0.034	0.000	0.000	0.000
507	A	574	TRP	0	-0.053	-0.027	47.096	0.001	0.001	0.000	0.000	0.000
508	A	575	PRO	0	-0.055	-0.030	49.838	0.001	0.001	0.000	0.000	0.000
509	A	576	GLU	-1	-0.924	-0.951	47.085	-0.042	-0.042	0.000	0.000	0.000
510	A	577	GLU	-1	-0.766	-0.859	43.611	-0.055	-0.055	0.000	0.000	0.000
511	A	578	PRO	0	-0.019	0.011	45.493	0.002	0.002	0.000	0.000	0.000
512	A	579	ASP	-1	-0.792	-0.867	46.812	-0.046	-0.046	0.000	0.000	0.000
513	A	580	ILE	0	-0.025	-0.025	44.792	0.001	0.001	0.000	0.000	0.000
514	A	581	VAL	0	-0.012	-0.017	42.571	-0.002	-0.002	0.000	0.000	0.000
515	A	582	VAL	0	-0.001	0.016	39.691	0.002	0.002	0.000	0.000	0.000
516	A	583	VAL	0	-0.066	-0.025	40.923	-0.001	-0.001	0.000	0.000	0.000
517	A	584	TYR	0	0.023	-0.017	38.590	-0.003	-0.003	0.000	0.000	0.000
518	A	585	ALA	0	0.003	-0.007	38.015	0.005	0.005	0.000	0.000	0.000
519	A	586	GLY	0	0.040	0.022	37.058	-0.007	-0.007	0.000	0.000	0.000
520	A	587	GLY	0	0.013	0.013	38.135	0.004	0.004	0.000	0.000	0.000
521	A	588	ASP	-1	-0.919	-0.970	38.245	-0.083	-0.083	0.000	0.000	0.000
522	A	589	ASP	-1	-0.734	-0.841	40.801	-0.061	-0.061	0.000	0.000	0.000
523	A	590	PHE	0	-0.022	0.008	41.004	-0.003	-0.003	0.000	0.000	0.000
524	A	591	PHE	0	0.003	0.002	42.941	0.005	0.005	0.000	0.000	0.000
525	A	592	ILE	0	0.020	0.007	43.461	-0.002	-0.002	0.000	0.000	0.000
526	A	593	VAL	0	-0.004	-0.012	45.849	0.003	0.003	0.000	0.000	0.000
527	A	594	GLY	0	0.072	0.016	47.713	-0.002	-0.002	0.000	0.000	0.000
528	A	595	ALA	0	0.044	0.046	50.243	0.001	0.001	0.000	0.000	0.000
529	A	596	TRP	0	-0.056	-0.043	53.397	-0.001	-0.001	0.000	0.000	0.000
530	A	597	ASP	-1	-0.785	-0.881	55.472	-0.038	-0.038	0.000	0.000	0.000
531	A	598	GLN	0	0.045	0.005	51.072	-0.002	-0.002	0.000	0.000	0.000
532	A	599	ILE	0	-0.018	-0.002	48.771	-0.002	-0.002	0.000	0.000	0.000
533	A	600	PHE	0	-0.049	-0.030	51.783	-0.001	-0.001	0.000	0.000	0.000
534	A	601	GLU	-1	-0.752	-0.840	52.101	-0.041	-0.041	0.000	0.000	0.000
535	A	602	LEU	0	-0.002	0.006	45.684	-0.001	-0.001	0.000	0.000	0.000
536	A	603	ALA	0	0.011	0.010	48.749	-0.002	-0.002	0.000	0.000	0.000
537	A	604	PHE	0	-0.004	-0.013	49.946	-0.001	-0.001	0.000	0.000	0.000
538	A	605	ARG	1	0.850	0.930	47.761	0.046	0.046	0.000	0.000	0.000
539	A	606	VAL	0	0.017	0.009	44.224	-0.001	-0.001	0.000	0.000	0.000
540	A	607	ARG	1	0.836	0.900	45.914	0.043	0.043	0.000	0.000	0.000
541	A	608	ARG	1	0.823	0.883	47.928	0.041	0.041	0.000	0.000	0.000
542	A	609	ALA	0	0.056	0.033	43.628	0.000	0.000	0.000	0.000	0.000
543	A	610	PHE	0	0.027	0.013	41.140	-0.002	-0.002	0.000	0.000	0.000
544	A	611	ASN	0	-0.034	-0.010	44.392	0.001	0.001	0.000	0.000	0.000
545	A	612	ALA	0	0.012	0.011	45.267	0.001	0.001	0.000	0.000	0.000
546	A	613	TYR	0	-0.017	-0.026	35.683	0.000	0.000	0.000	0.000	0.000
547	A	614	THR	0	-0.031	-0.032	41.047	-0.002	-0.002	0.000	0.000	0.000
548	A	615	GLY	0	0.015	-0.003	42.994	0.001	0.001	0.000	0.000	0.000
549	A	616	GLY	0	-0.038	-0.017	45.537	0.002	0.002	0.000	0.000	0.000
550	A	617	LYS	1	0.835	0.913	45.281	0.058	0.058	0.000	0.000	0.000
551	A	618	LEU	0	-0.006	0.010	42.212	-0.001	-0.001	0.000	0.000	0.000
552	A	619	THR	0	-0.061	-0.043	46.295	0.001	0.001	0.000	0.000	0.000
553	A	620	LEU	0	0.004	0.002	44.667	-0.003	-0.003	0.000	0.000	0.000
554	A	621	SER	0	-0.015	-0.011	48.409	0.004	0.004	0.000	0.000	0.000
555	A	622	VAL	0	-0.011	-0.021	48.945	-0.002	-0.002	0.000	0.000	0.000
556	A	623	GLY	0	0.003	0.011	51.367	0.003	0.003	0.000	0.000	0.000
557	A	624	LEU	0	-0.003	0.004	52.137	-0.002	-0.002	0.000	0.000	0.000
558	A	625	GLY	0	-0.015	-0.019	54.635	0.002	0.002	0.000	0.000	0.000
559	A	626	TYR	0	-0.015	-0.022	55.450	-0.001	-0.001	0.000	0.000	0.000
560	A	627	PHE	0	0.010	0.017	55.123	0.002	0.002	0.000	0.000	0.000
561	A	628	ASP	-1	-0.796	-0.884	58.393	-0.033	-0.033	0.000	0.000	0.000
562	A	629	GLU	-1	-0.755	-0.842	56.434	-0.035	-0.035	0.000	0.000	0.000
563	A	630	ARG	1	0.779	0.867	55.976	0.032	0.032	0.000	0.000	0.000
564	A	631	THR	0	-0.050	-0.026	56.938	0.001	0.001	0.000	0.000	0.000
565	A	632	PRO	0	0.000	0.000	54.604	-0.001	-0.001	0.000	0.000	0.000
566	A	633	ILE	0	0.043	-0.001	48.587	0.001	0.001	0.000	0.000	0.000
567	A	634	TYR	0	0.078	0.034	51.189	0.000	0.000	0.000	0.000	0.000
568	A	635	ARG	1	0.930	0.986	52.257	0.038	0.038	0.000	0.000	0.000
569	A	636	MET	0	-0.040	-0.001	52.921	0.001	0.001	0.000	0.000	0.000
570	A	637	ALA	0	0.040	0.017	50.222	0.000	0.000	0.000	0.000	0.000
571	A	638	ASP	-1	-0.807	-0.860	52.233	-0.045	-0.045	0.000	0.000	0.000
572	A	639	VAL	0	-0.056	-0.027	54.547	0.001	0.001	0.000	0.000	0.000
573	A	640	VAL	0	-0.028	-0.025	51.619	0.001	0.001	0.000	0.000	0.000
574	A	641	SER	0	0.034	-0.003	51.038	-0.001	-0.001	0.000	0.000	0.000
575	A	642	GLU	-1	-0.886	-0.929	52.688	-0.040	-0.040	0.000	0.000	0.000
576	A	643	ARG	1	0.804	0.906	55.946	0.039	0.039	0.000	0.000	0.000
577	A	644	LEU	0	-0.011	0.010	48.770	0.001	0.001	0.000	0.000	0.000
578	A	645	ASP	-1	-0.786	-0.896	51.747	-0.050	-0.050	0.000	0.000	0.000
579	A	646	THR	0	-0.043	-0.027	54.310	0.002	0.002	0.000	0.000	0.000
580	A	647	ALA	0	-0.046	-0.031	54.430	0.001	0.001	0.000	0.000	0.000
581	A	648	LYS	1	0.755	0.860	48.718	0.055	0.055	0.000	0.000	0.000
582	A	649	ASP	-1	-0.947	-0.962	54.306	-0.038	-0.038	0.000	0.000	0.000
583	A	650	GLU	-1	-0.728	-0.832	57.511	-0.033	-0.033	0.000	0.000	0.000
584	A	651	GLY	0	-0.051	-0.038	57.350	0.001	0.001	0.000	0.000	0.000
585	A	652	ARG	1	0.817	0.923	51.103	0.047	0.047	0.000	0.000	0.000
586	A	653	ASN	0	0.084	0.038	52.390	-0.002	-0.002	0.000	0.000	0.000
587	A	654	ARG	1	0.714	0.847	53.518	0.039	0.039	0.000	0.000	0.000
588	A	655	VAL	0	0.069	0.042	53.713	-0.002	-0.002	0.000	0.000	0.000
589	A	656	PHE	0	-0.002	-0.016	55.465	0.002	0.002	0.000	0.000	0.000
590	A	657	VAL	0	-0.007	0.008	57.236	0.000	0.000	0.000	0.000	0.000
591	A	658	VAL	0	0.016	0.004	58.469	0.000	0.000	0.000	0.000	0.000
592	A	659	GLY	0	-0.007	0.018	61.054	0.000	0.000	0.000	0.000	0.000
593	A	660	ARG	1	0.812	0.897	63.198	0.032	0.032	0.000	0.000	0.000
594	A	661	SER	0	0.003	-0.015	66.843	-0.001	-0.001	0.000	0.000	0.000
595	A	662	ARG	1	0.879	0.919	64.277	0.031	0.031	0.000	0.000	0.000
596	A	663	PRO	0	0.038	0.045	70.757	0.000	0.000	0.000	0.000	0.000
597	A	664	LEU	0	-0.032	-0.031	69.906	-0.001	-0.001	0.000	0.000	0.000
598	A	665	ASP	-1	-0.709	-0.847	72.069	-0.025	-0.025	0.000	0.000	0.000
599	A	666	GLY	0	0.025	0.024	69.276	0.000	0.000	0.000	0.000	0.000
600	A	667	LYS	1	0.829	0.904	69.511	0.024	0.024	0.000	0.000	0.000
601	A	668	HIS	0	0.009	0.011	68.345	0.000	0.000	0.000	0.000	0.000
602	A	669	LYS	1	0.938	0.982	61.328	0.034	0.034	0.000	0.000	0.000
603	A	670	LEU	0	-0.021	0.003	62.647	0.001	0.001	0.000	0.000	0.000
604	A	671	SER	0	-0.014	-0.018	58.007	0.000	0.000	0.000	0.000	0.000
605	A	672	TYR	0	-0.039	-0.026	59.349	0.001	0.001	0.000	0.000	0.000
606	A	673	GLU	-1	-0.744	-0.862	57.498	-0.036	-0.036	0.000	0.000	0.000
607	A	674	TRP	0	0.006	-0.010	50.899	0.002	0.002	0.000	0.000	0.000
608	A	675	ASN	0	0.064	0.025	55.972	0.000	0.000	0.000	0.000	0.000
609	A	676	HIS	0	-0.009	0.022	58.164	0.001	0.001	0.000	0.000	0.000
610	A	677	TYR	0	0.016	-0.031	58.617	0.001	0.001	0.000	0.000	0.000
611	A	678	GLU	-1	-0.790	-0.878	54.498	-0.040	-0.040	0.000	0.000	0.000
612	A	679	GLU	-1	-0.839	-0.884	59.315	-0.029	-0.029	0.000	0.000	0.000
613	A	680	LEU	0	-0.017	0.000	62.582	0.001	0.001	0.000	0.000	0.000
614	A	681	TRP	0	0.042	0.010	60.831	0.001	0.001	0.000	0.000	0.000
615	A	682	ARG	1	0.852	0.897	61.086	0.032	0.032	0.000	0.000	0.000
616	A	683	THR	0	-0.018	-0.015	63.072	0.001	0.001	0.000	0.000	0.000
617	A	684	TYR	0	-0.073	-0.047	66.426	0.001	0.001	0.000	0.000	0.000
618	A	685	ALA	0	0.037	0.026	64.311	0.001	0.001	0.000	0.000	0.000
619	A	686	PRO	0	0.014	0.006	65.017	0.001	0.001	0.000	0.000	0.000
620	A	687	ARG	1	0.761	0.866	67.446	0.025	0.025	0.000	0.000	0.000
621	A	688	ILE	0	-0.032	-0.012	68.681	0.001	0.001	0.000	0.000	0.000
622	A	689	TYR	0	-0.035	-0.024	61.848	0.001	0.001	0.000	0.000	0.000
623	A	690	ALA	0	-0.041	-0.036	66.673	0.000	0.000	0.000	0.000	0.000
624	A	691	GLY	0	0.068	0.055	62.466	0.000	0.000	0.000	0.000	0.000
625	A	692	ASN	0	-0.030	-0.040	59.264	0.000	0.000	0.000	0.000	0.000
626	A	693	GLY	0	0.043	0.028	61.921	0.001	0.001	0.000	0.000	0.000
627	A	694	ARG	1	0.873	0.942	64.455	0.027	0.027	0.000	0.000	0.000
628	A	695	LEU	0	0.012	0.004	67.365	-0.001	-0.001	0.000	0.000	0.000
629	A	696	LYS	1	0.872	0.927	67.655	0.025	0.025	0.000	0.000	0.000
630	A	697	GLY	0	0.064	0.024	71.936	0.000	0.000	0.000	0.000	0.000
631	A	698	LYS	1	0.854	0.910	75.097	0.020	0.020	0.000	0.000	0.000
632	A	699	LEU	0	0.017	0.004	72.781	0.000	0.000	0.000	0.000	0.000
633	A	700	GLU	-1	-0.702	-0.824	75.448	-0.021	-0.021	0.000	0.000	0.000
634	A	701	SER	0	-0.076	-0.060	76.953	0.001	0.001	0.000	0.000	0.000
635	A	702	LYS	1	0.831	0.937	78.321	0.019	0.019	0.000	0.000	0.000
636	A	703	LYS	1	0.840	0.903	73.666	0.021	0.021	0.000	0.000	0.000
637	A	704	GLY	0	0.015	0.015	75.276	-0.001	-0.001	0.000	0.000	0.000
638	A	705	LEU	0	-0.004	0.002	76.228	0.000	0.000	0.000	0.000	0.000
639	A	706	LEU	0	0.019	0.006	70.842	0.000	0.000	0.000	0.000	0.000
640	A	707	TRP	0	0.033	0.005	71.933	0.000	0.000	0.000	0.000	0.000
641	A	708	LYS	1	0.821	0.899	74.809	0.019	0.019	0.000	0.000	0.000
642	A	709	LEU	0	0.048	0.018	75.432	0.000	0.000	0.000	0.000	0.000
643	A	710	LEU	0	-0.033	-0.003	70.619	0.000	0.000	0.000	0.000	0.000
644	A	711	GLU	-1	-0.834	-0.902	74.670	-0.020	-0.020	0.000	0.000	0.000
645	A	712	ILE	0	0.000	0.008	77.662	0.000	0.000	0.000	0.000	0.000
646	A	713	ARG	1	0.781	0.893	69.611	0.027	0.027	0.000	0.000	0.000
647	A	714	GLU	-1	-0.848	-0.902	73.146	-0.025	-0.025	0.000	0.000	0.000
648	A	715	LEU	0	-0.038	-0.016	76.492	0.000	0.000	0.000	0.000	0.000
649	A	716	TYR	0	0.010	-0.006	73.617	0.000	0.000	0.000	0.000	0.000
650	A	717	VAL	0	-0.077	-0.044	72.882	0.000	0.000	0.000	0.000	0.000
651	A	718	ARG	1	0.912	0.950	75.540	0.022	0.022	0.000	0.000	0.000
652	A	719	ASP	-1	-0.849	-0.921	78.592	-0.019	-0.019	0.000	0.000	0.000
653	A	720	PRO	0	-0.026	-0.014	76.116	0.000	0.000	0.000	0.000	0.000
654	A	721	ASN	0	-0.048	-0.011	78.450	0.000	0.000	0.000	0.000	0.000
655	A	722	ASP	-1	-0.756	-0.851	81.644	-0.018	-0.018	0.000	0.000	0.000
656	A	723	VAL	0	0.009	-0.006	82.414	0.000	0.000	0.000	0.000	0.000
657	A	724	ARG	1	0.771	0.859	82.536	0.019	0.019	0.000	0.000	0.000
658	A	725	TRP	0	0.011	0.007	78.286	0.000	0.000	0.000	0.000	0.000
659	A	726	ALA	0	0.030	0.038	81.210	0.000	0.000	0.000	0.000	0.000
660	A	727	TYR	0	0.037	0.001	82.144	0.000	0.000	0.000	0.000	0.000
661	A	728	LEU	0	-0.012	-0.009	83.122	0.000	0.000	0.000	0.000	0.000
662	A	729	THR	0	-0.041	-0.040	78.330	0.000	0.000	0.000	0.000	0.000
663	A	730	ALA	0	0.022	0.022	81.511	0.000	0.000	0.000	0.000	0.000
664	A	731	TYR	0	0.024	0.009	84.251	0.000	0.000	0.000	0.000	0.000
665	A	732	LEU	0	-0.014	0.002	80.599	0.000	0.000	0.000	0.000	0.000
666	A	733	LEU	0	0.022	0.006	78.586	0.000	0.000	0.000	0.000	0.000
667	A	734	GLY	0	0.031	0.026	82.567	0.000	0.000	0.000	0.000	0.000
668	A	735	ARG	1	0.875	0.922	86.148	0.016	0.016	0.000	0.000	0.000
669	A	736	HIS	0	0.022	0.010	81.117	0.000	0.000	0.000	0.000	0.000
670	A	737	GLY	0	0.000	0.014	82.998	0.000	0.000	0.000	0.000	0.000
671	A	738	LEU	0	-0.072	-0.051	77.959	0.000	0.000	0.000	0.000	0.000
672	A	739	SER	0	0.014	-0.003	80.157	0.000	0.000	0.000	0.000	0.000
673	A	740	ASP	-1	-0.816	-0.883	78.816	-0.019	-0.019	0.000	0.000	0.000
674	A	741	LEU	0	-0.044	-0.014	74.966	-0.001	-0.001	0.000	0.000	0.000
675	A	742	PHE	0	-0.014	-0.027	71.856	0.000	0.000	0.000	0.000	0.000
676	A	743	PRO	0	0.057	0.031	75.283	0.000	0.000	0.000	0.000	0.000
677	A	744	GLU	-1	-0.716	-0.841	72.992	-0.023	-0.023	0.000	0.000	0.000
678	A	745	LEU	0	-0.052	-0.030	73.048	0.000	0.000	0.000	0.000	0.000
679	A	746	VAL	0	-0.007	0.007	77.154	0.000	0.000	0.000	0.000	0.000
680	A	747	GLY	0	0.005	0.007	79.849	0.001	0.001	0.000	0.000	0.000
681	A	748	ILE	0	-0.008	0.007	79.701	-0.001	-0.001	0.000	0.000	0.000
682	A	749	ASP	-1	-0.801	-0.924	75.346	-0.022	-0.022	0.000	0.000	0.000
683	A	750	THR	0	0.026	0.008	77.471	-0.001	-0.001	0.000	0.000	0.000
684	A	751	LYS	1	0.880	0.948	76.332	0.020	0.020	0.000	0.000	0.000
685	A	752	ALA	0	0.023	0.026	73.120	0.000	0.000	0.000	0.000	0.000
686	A	753	VAL	0	-0.040	-0.017	74.068	0.000	0.000	0.000	0.000	0.000
687	A	754	GLU	-1	-0.936	-0.973	76.311	-0.021	-0.021	0.000	0.000	0.000
688	A	755	ARG	1	0.850	0.907	67.382	0.027	0.027	0.000	0.000	0.000
689	A	756	LYS	1	0.864	0.942	69.444	0.026	0.026	0.000	0.000	0.000
690	A	757	GLU	-1	-0.845	-0.895	68.147	-0.029	-0.029	0.000	0.000	0.000
691	A	758	PRO	0	-0.057	-0.022	69.394	0.001	0.001	0.000	0.000	0.000
692	A	759	GLN	0	0.040	0.000	71.752	0.000	0.000	0.000	0.000	0.000
693	A	760	PRO	0	0.048	0.015	71.189	-0.001	-0.001	0.000	0.000	0.000
694	A	761	VAL	0	0.003	-0.005	71.209	-0.001	-0.001	0.000	0.000	0.000
695	A	762	TYR	0	-0.051	-0.042	66.762	0.000	0.000	0.000	0.000	0.000
696	A	763	TRP	0	0.053	0.029	64.307	-0.001	-0.001	0.000	0.000	0.000
697	A	764	VAL	0	0.054	0.041	66.791	-0.001	-0.001	0.000	0.000	0.000
698	A	765	ASP	-1	-0.749	-0.891	67.713	-0.029	-0.029	0.000	0.000	0.000
699	A	766	GLY	0	0.014	0.017	64.177	0.000	0.000	0.000	0.000	0.000
700	A	767	VAL	0	-0.009	0.021	63.311	-0.001	-0.001	0.000	0.000	0.000
701	A	768	LEU	0	0.005	-0.006	65.429	0.000	0.000	0.000	0.000	0.000
702	A	769	LYS	1	0.789	0.877	65.801	0.030	0.030	0.000	0.000	0.000
703	A	770	ILE	0	0.002	0.022	61.052	0.000	0.000	0.000	0.000	0.000
704	A	771	VAL	0	0.053	0.016	63.693	0.000	0.000	0.000	0.000	0.000
705	A	772	LEU	0	-0.024	-0.020	65.745	0.000	0.000	0.000	0.000	0.000
706	A	773	MET	0	-0.108	-0.045	62.458	0.000	0.000	0.000	0.000	0.000
707	A	774	ALA	0	0.034	0.033	62.504	0.000	0.000	0.000	0.000	0.000
708	A	775	VAL	0	-0.013	-0.018	63.842	0.000	0.000	0.000	0.000	0.000
709	A	776	ARG	1	0.905	0.971	66.554	0.029	0.029	0.000	0.000	0.000
710	A	777	ARG	1	0.995	1.005	67.366	0.025	0.025	0.000	0.000	0.000

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