FMO DATABASE

FMODB ID: K9413

Calculation Name: 3S9V-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3S9V

Chain ID: A

ChEMBL ID:

UniProt ID: Q38710

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	759
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-20225976.978545
FMO2-HF: Nuclear repulsion	19916134.33946
FMO2-HF: Total energy	-309842.639085
FMO2-MP2: Total energy	-310744.065637

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:110:ALA)

Summations of interaction energy for fragment #1(A:110: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.
-8.057	-4.864	1.244	-1.7	-2.737	0.003

Interaction energy analysis for fragmet #1(A:110:ALA)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.016 / 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].	q(I=>J)Charge transfer value from I to J fragmens [e].
3	A	112	ASP	-1	-0.812	-0.923	3.857	-4.184	-2.138	-0.010	-1.089	-0.947	0.004
4	A	113	GLU	-1	-0.784	-0.862	6.441	-0.177	-0.177	0.000	0.000	0.000	0.000
5	A	114	LYS	1	0.970	0.992	2.539	-5.225	-4.288	1.256	-0.575	-1.619	-0.001
6	A	115	ARG	1	0.725	0.842	4.354	1.104	1.282	-0.001	-0.035	-0.142	0.000
7	A	116	ILE	0	0.041	0.015	5.141	0.399	0.431	-0.001	-0.001	-0.029	0.000
8	A	117	GLU	-1	-0.938	-0.968	7.115	0.839	0.839	0.000	0.000	0.000	0.000
9	A	118	THR	0	-0.070	-0.051	5.302	0.265	0.265	0.000	0.000	0.000	0.000
10	A	119	LEU	0	-0.013	0.011	7.839	0.104	0.104	0.000	0.000	0.000	0.000
11	A	120	ILE	0	0.027	0.022	10.312	0.064	0.064	0.000	0.000	0.000	0.000
12	A	121	SER	0	-0.054	-0.042	10.590	0.077	0.077	0.000	0.000	0.000	0.000
13	A	122	GLU	-1	-0.792	-0.883	10.369	-0.128	-0.128	0.000	0.000	0.000	0.000
14	A	123	ILE	0	0.024	0.005	13.412	0.012	0.012	0.000	0.000	0.000	0.000
15	A	124	LYS	1	0.784	0.880	15.710	-0.001	-0.001	0.000	0.000	0.000	0.000
16	A	125	ASN	0	-0.035	-0.017	16.425	0.023	0.023	0.000	0.000	0.000	0.000
17	A	126	MET	0	-0.038	-0.009	17.234	-0.006	-0.006	0.000	0.000	0.000	0.000
18	A	127	PHE	0	0.040	-0.002	19.524	0.004	0.004	0.000	0.000	0.000	0.000
19	A	128	ARG	1	0.773	0.867	21.194	-0.060	-0.060	0.000	0.000	0.000	0.000
20	A	129	CYS	0	-0.078	-0.024	21.082	0.017	0.017	0.000	0.000	0.000	0.000
21	A	130	MET	0	-0.048	0.014	22.838	-0.003	-0.003	0.000	0.000	0.000	0.000
22	A	131	GLY	0	0.015	0.009	26.018	0.008	0.008	0.000	0.000	0.000	0.000
23	A	132	TYR	0	-0.025	-0.033	29.409	-0.002	-0.002	0.000	0.000	0.000	0.000
24	A	133	GLY	0	0.071	0.043	29.630	-0.004	-0.004	0.000	0.000	0.000	0.000
25	A	134	GLU	-1	-0.833	-0.887	25.053	0.012	0.012	0.000	0.000	0.000	0.000
26	A	135	THR	0	-0.032	-0.043	27.344	-0.010	-0.010	0.000	0.000	0.000	0.000
27	A	136	ASN	0	-0.004	-0.003	28.947	0.007	0.007	0.000	0.000	0.000	0.000
28	A	137	PRO	0	0.004	0.001	30.218	0.002	0.002	0.000	0.000	0.000	0.000
29	A	138	SER	0	0.013	-0.017	33.547	-0.006	-0.006	0.000	0.000	0.000	0.000
30	A	139	ALA	0	0.004	0.000	36.489	0.005	0.005	0.000	0.000	0.000	0.000
31	A	140	TYR	0	-0.001	-0.050	38.163	0.003	0.003	0.000	0.000	0.000	0.000
32	A	141	ASP	-1	-0.783	-0.871	39.615	-0.022	-0.022	0.000	0.000	0.000	0.000
33	A	142	THR	0	0.003	0.005	38.005	0.004	0.004	0.000	0.000	0.000	0.000
34	A	143	ALA	0	0.025	0.009	40.543	0.003	0.003	0.000	0.000	0.000	0.000
35	A	144	TRP	0	-0.023	-0.014	43.478	0.002	0.002	0.000	0.000	0.000	0.000
36	A	145	VAL	0	-0.011	-0.014	42.246	0.001	0.001	0.000	0.000	0.000	0.000
37	A	146	ALA	0	0.026	0.021	43.624	0.002	0.002	0.000	0.000	0.000	0.000
38	A	147	ARG	1	0.806	0.886	45.470	0.013	0.013	0.000	0.000	0.000	0.000
39	A	148	ILE	0	-0.034	-0.008	46.948	0.000	0.000	0.000	0.000	0.000	0.000
40	A	149	PRO	0	0.007	0.010	49.888	0.001	0.001	0.000	0.000	0.000	0.000
41	A	150	ALA	0	0.015	0.009	51.739	0.000	0.000	0.000	0.000	0.000	0.000
42	A	151	VAL	0	-0.024	-0.022	52.299	-0.001	-0.001	0.000	0.000	0.000	0.000
43	A	152	ASP	-1	-0.944	-0.972	53.851	0.013	0.013	0.000	0.000	0.000	0.000
44	A	153	GLY	0	-0.021	-0.012	56.330	0.000	0.000	0.000	0.000	0.000	0.000
45	A	154	SER	0	-0.059	-0.029	54.717	-0.001	-0.001	0.000	0.000	0.000	0.000
46	A	155	ASP	-1	-0.807	-0.860	55.582	0.004	0.004	0.000	0.000	0.000	0.000
47	A	156	ASN	0	-0.071	-0.038	50.875	0.002	0.002	0.000	0.000	0.000	0.000
48	A	157	PRO	0	0.065	0.032	47.360	-0.001	-0.001	0.000	0.000	0.000	0.000
49	A	158	HIS	0	0.002	-0.010	47.273	0.001	0.001	0.000	0.000	0.000	0.000
50	A	159	PHE	0	-0.009	0.010	43.398	0.001	0.001	0.000	0.000	0.000	0.000
51	A	160	PRO	0	0.017	0.020	44.082	-0.002	-0.002	0.000	0.000	0.000	0.000
52	A	161	GLU	-1	-0.827	-0.925	39.466	0.015	0.015	0.000	0.000	0.000	0.000
53	A	162	THR	0	-0.040	-0.035	39.858	-0.002	-0.002	0.000	0.000	0.000	0.000
54	A	163	VAL	0	0.005	-0.003	41.190	-0.003	-0.003	0.000	0.000	0.000	0.000
55	A	164	GLU	-1	-0.873	-0.928	39.248	0.013	0.013	0.000	0.000	0.000	0.000
56	A	165	TRP	0	0.001	0.000	33.543	-0.003	-0.003	0.000	0.000	0.000	0.000
57	A	166	ILE	0	0.006	0.002	37.895	-0.003	-0.003	0.000	0.000	0.000	0.000
58	A	167	LEU	0	-0.039	0.000	40.022	-0.003	-0.003	0.000	0.000	0.000	0.000
59	A	168	GLN	0	-0.056	-0.033	35.884	-0.002	-0.002	0.000	0.000	0.000	0.000
60	A	169	ASN	0	-0.086	-0.041	33.311	-0.002	-0.002	0.000	0.000	0.000	0.000
61	A	170	GLN	0	-0.052	-0.023	35.844	-0.002	-0.002	0.000	0.000	0.000	0.000
62	A	171	LEU	0	-0.007	0.001	32.954	0.000	0.000	0.000	0.000	0.000	0.000
63	A	172	LYS	1	0.937	0.943	31.079	0.038	0.038	0.000	0.000	0.000	0.000
64	A	173	ASP	-1	-0.813	-0.862	36.254	-0.045	-0.045	0.000	0.000	0.000	0.000
65	A	174	GLY	0	0.015	0.008	38.641	0.001	0.001	0.000	0.000	0.000	0.000
66	A	175	SER	0	-0.074	-0.049	38.056	0.002	0.002	0.000	0.000	0.000	0.000
67	A	176	TRP	0	0.028	-0.017	37.699	0.001	0.001	0.000	0.000	0.000	0.000
68	A	177	GLY	0	0.026	-0.012	36.528	-0.001	-0.001	0.000	0.000	0.000	0.000
69	A	178	GLU	-1	-0.794	-0.861	29.554	-0.056	-0.056	0.000	0.000	0.000	0.000
70	A	179	GLY	0	-0.017	-0.014	30.588	-0.001	-0.001	0.000	0.000	0.000	0.000
71	A	180	PHE	0	-0.082	-0.042	22.995	-0.003	-0.003	0.000	0.000	0.000	0.000
72	A	181	TYR	0	0.055	0.021	28.112	-0.006	-0.006	0.000	0.000	0.000	0.000
73	A	182	PHE	0	-0.049	-0.014	30.713	0.009	0.009	0.000	0.000	0.000	0.000
74	A	183	LEU	0	0.055	0.029	34.238	-0.003	-0.003	0.000	0.000	0.000	0.000
75	A	184	ALA	0	0.036	0.020	37.339	0.005	0.005	0.000	0.000	0.000	0.000
76	A	185	TYR	0	-0.017	-0.019	40.649	0.007	0.007	0.000	0.000	0.000	0.000
77	A	186	ASP	-1	-0.776	-0.894	36.831	-0.044	-0.044	0.000	0.000	0.000	0.000
78	A	187	ARG	1	0.827	0.922	33.482	0.060	0.060	0.000	0.000	0.000	0.000
79	A	188	ILE	0	-0.002	0.004	39.945	0.005	0.005	0.000	0.000	0.000	0.000
80	A	189	LEU	0	-0.027	-0.004	42.104	0.004	0.004	0.000	0.000	0.000	0.000
81	A	190	ALA	0	0.030	0.004	39.949	0.004	0.004	0.000	0.000	0.000	0.000
82	A	191	THR	0	-0.011	-0.012	41.596	0.004	0.004	0.000	0.000	0.000	0.000
83	A	192	LEU	0	-0.031	-0.008	43.303	0.003	0.003	0.000	0.000	0.000	0.000
84	A	193	ALA	0	0.005	-0.003	44.234	0.002	0.002	0.000	0.000	0.000	0.000
85	A	194	CYS	0	-0.034	-0.006	41.974	0.003	0.003	0.000	0.000	0.000	0.000
86	A	195	ILE	0	-0.001	0.008	44.699	0.003	0.003	0.000	0.000	0.000	0.000
87	A	196	ILE	0	-0.015	0.005	47.727	0.002	0.002	0.000	0.000	0.000	0.000
88	A	197	THR	0	-0.020	-0.036	46.407	0.001	0.001	0.000	0.000	0.000	0.000
89	A	198	LEU	0	-0.010	-0.001	44.261	0.002	0.002	0.000	0.000	0.000	0.000
90	A	199	THR	0	-0.023	-0.025	48.314	0.001	0.001	0.000	0.000	0.000	0.000
91	A	200	LEU	0	-0.052	-0.023	51.518	0.001	0.001	0.000	0.000	0.000	0.000
92	A	201	TRP	0	-0.049	-0.029	48.496	0.002	0.002	0.000	0.000	0.000	0.000
93	A	202	ARG	1	0.692	0.814	51.568	-0.001	-0.001	0.000	0.000	0.000	0.000
94	A	203	THR	0	0.028	0.024	47.448	0.001	0.001	0.000	0.000	0.000	0.000
95	A	204	GLY	0	0.075	0.031	46.195	-0.002	-0.002	0.000	0.000	0.000	0.000
96	A	205	GLU	-1	-0.872	-0.946	46.805	-0.002	-0.002	0.000	0.000	0.000	0.000
97	A	206	THR	0	-0.058	-0.041	44.813	-0.002	-0.002	0.000	0.000	0.000	0.000
98	A	207	GLN	0	0.017	0.012	41.754	-0.002	-0.002	0.000	0.000	0.000	0.000
99	A	208	VAL	0	0.039	0.023	44.524	-0.003	-0.003	0.000	0.000	0.000	0.000
100	A	209	GLN	0	-0.071	-0.037	47.622	-0.001	-0.001	0.000	0.000	0.000	0.000
101	A	210	LYS	1	0.937	0.968	41.802	0.009	0.009	0.000	0.000	0.000	0.000
102	A	211	GLY	0	0.047	0.030	44.189	-0.003	-0.003	0.000	0.000	0.000	0.000
103	A	212	ILE	0	-0.024	-0.018	45.147	-0.003	-0.003	0.000	0.000	0.000	0.000
104	A	213	GLU	-1	-0.885	-0.935	46.428	-0.022	-0.022	0.000	0.000	0.000	0.000
105	A	214	PHE	0	0.020	0.025	40.018	-0.002	-0.002	0.000	0.000	0.000	0.000
106	A	215	PHE	0	-0.005	-0.007	44.423	-0.003	-0.003	0.000	0.000	0.000	0.000
107	A	216	ARG	1	0.808	0.862	46.604	0.020	0.020	0.000	0.000	0.000	0.000
108	A	217	THR	0	-0.046	-0.028	44.598	-0.001	-0.001	0.000	0.000	0.000	0.000
109	A	218	GLN	0	-0.038	-0.046	42.088	-0.004	-0.004	0.000	0.000	0.000	0.000
110	A	219	ALA	0	0.006	-0.012	45.211	-0.002	-0.002	0.000	0.000	0.000	0.000
111	A	220	GLY	0	-0.056	-0.024	48.598	0.000	0.000	0.000	0.000	0.000	0.000
112	A	221	LYS	1	0.881	0.929	41.604	0.056	0.056	0.000	0.000	0.000	0.000
113	A	222	MET	0	-0.060	-0.004	44.227	-0.003	-0.003	0.000	0.000	0.000	0.000
114	A	223	GLU	-1	-0.985	-0.990	46.983	-0.042	-0.042	0.000	0.000	0.000	0.000
115	A	224	ASP	-1	-0.935	-0.962	43.860	-0.066	-0.066	0.000	0.000	0.000	0.000
116	A	225	GLU	-1	-0.804	-0.890	41.122	-0.065	-0.065	0.000	0.000	0.000	0.000
117	A	226	ALA	0	-0.037	-0.003	43.281	-0.001	-0.001	0.000	0.000	0.000	0.000
118	A	227	ASP	-1	-0.813	-0.893	42.277	-0.073	-0.073	0.000	0.000	0.000	0.000
119	A	228	SER	0	-0.072	-0.028	39.608	-0.002	-0.002	0.000	0.000	0.000	0.000
120	A	229	HIS	0	0.034	0.005	37.821	0.009	0.009	0.000	0.000	0.000	0.000
121	A	230	ARG	1	0.848	0.908	40.756	0.048	0.048	0.000	0.000	0.000	0.000
122	A	231	PRO	0	0.037	0.023	40.394	0.000	0.000	0.000	0.000	0.000	0.000
123	A	232	SER	0	0.006	0.007	41.021	0.002	0.002	0.000	0.000	0.000	0.000
124	A	233	GLY	0	0.073	0.031	43.207	0.003	0.003	0.000	0.000	0.000	0.000
125	A	234	PHE	0	0.021	0.016	44.539	0.003	0.003	0.000	0.000	0.000	0.000
126	A	235	GLU	-1	-0.786	-0.882	46.618	-0.037	-0.037	0.000	0.000	0.000	0.000
127	A	236	ILE	0	-0.045	-0.013	49.721	0.001	0.001	0.000	0.000	0.000	0.000
128	A	237	VAL	0	0.066	0.017	46.506	0.002	0.002	0.000	0.000	0.000	0.000
129	A	238	PHE	0	0.033	0.024	47.118	0.002	0.002	0.000	0.000	0.000	0.000
130	A	239	PRO	0	-0.002	-0.010	49.308	0.002	0.002	0.000	0.000	0.000	0.000
131	A	240	ALA	0	-0.012	0.003	52.368	0.001	0.001	0.000	0.000	0.000	0.000
132	A	241	MET	0	0.010	0.026	46.394	0.002	0.002	0.000	0.000	0.000	0.000
133	A	242	LEU	0	-0.009	0.009	51.237	0.001	0.001	0.000	0.000	0.000	0.000
134	A	243	LYS	1	0.770	0.867	53.864	0.019	0.019	0.000	0.000	0.000	0.000
135	A	244	GLU	-1	-0.815	-0.887	52.283	-0.013	-0.013	0.000	0.000	0.000	0.000
136	A	245	ALA	0	0.036	0.012	52.861	0.001	0.001	0.000	0.000	0.000	0.000
137	A	246	LYS	1	0.862	0.949	54.940	0.020	0.020	0.000	0.000	0.000	0.000
138	A	247	ILE	0	-0.058	-0.028	58.317	0.001	0.001	0.000	0.000	0.000	0.000
139	A	248	LEU	0	-0.029	-0.013	54.438	0.001	0.001	0.000	0.000	0.000	0.000
140	A	249	GLY	0	-0.024	0.001	58.137	0.001	0.001	0.000	0.000	0.000	0.000
141	A	250	LEU	0	-0.016	0.006	52.247	0.000	0.000	0.000	0.000	0.000	0.000
142	A	251	ASP	-1	-0.818	-0.877	54.827	-0.020	-0.020	0.000	0.000	0.000	0.000
143	A	252	LEU	0	0.028	0.022	50.733	-0.001	-0.001	0.000	0.000	0.000	0.000
144	A	253	PRO	0	0.010	0.003	52.093	0.001	0.001	0.000	0.000	0.000	0.000
145	A	254	TYR	0	-0.020	-0.054	54.892	-0.002	-0.002	0.000	0.000	0.000	0.000
146	A	255	ASP	-1	-0.857	-0.929	56.511	-0.022	-0.022	0.000	0.000	0.000	0.000
147	A	256	LEU	0	0.014	0.020	52.575	0.000	0.000	0.000	0.000	0.000	0.000
148	A	257	PRO	0	0.047	0.019	55.498	0.001	0.001	0.000	0.000	0.000	0.000
149	A	258	PHE	0	0.055	0.026	47.741	0.001	0.001	0.000	0.000	0.000	0.000
150	A	259	LEU	0	-0.008	-0.007	50.314	0.000	0.000	0.000	0.000	0.000	0.000
151	A	260	LYS	1	0.891	0.939	53.878	0.025	0.025	0.000	0.000	0.000	0.000
152	A	261	GLN	0	0.036	0.002	56.398	0.001	0.001	0.000	0.000	0.000	0.000
153	A	262	ILE	0	-0.024	0.006	50.191	0.000	0.000	0.000	0.000	0.000	0.000
154	A	263	ILE	0	0.022	0.006	54.598	0.001	0.001	0.000	0.000	0.000	0.000
155	A	264	GLU	-1	-0.956	-0.966	56.922	-0.026	-0.026	0.000	0.000	0.000	0.000
156	A	265	LYS	1	0.855	0.902	51.951	0.039	0.039	0.000	0.000	0.000	0.000
157	A	266	ARG	1	0.742	0.827	54.169	0.021	0.021	0.000	0.000	0.000	0.000
158	A	267	GLU	-1	-0.759	-0.865	56.260	-0.019	-0.019	0.000	0.000	0.000	0.000
159	A	268	ALA	0	-0.064	-0.020	59.864	0.001	0.001	0.000	0.000	0.000	0.000
160	A	269	LYS	1	0.862	0.915	50.868	0.034	0.034	0.000	0.000	0.000	0.000
161	A	270	LEU	0	0.054	0.012	55.167	0.000	0.000	0.000	0.000	0.000	0.000
162	A	271	LYS	1	0.890	0.955	58.397	0.020	0.020	0.000	0.000	0.000	0.000
163	A	272	ARG	1	0.868	0.941	57.294	0.028	0.028	0.000	0.000	0.000	0.000
164	A	273	ILE	0	0.003	0.017	55.415	-0.001	-0.001	0.000	0.000	0.000	0.000
165	A	274	PRO	0	0.014	0.012	57.020	0.001	0.001	0.000	0.000	0.000	0.000
166	A	275	THR	0	0.031	-0.006	58.827	0.000	0.000	0.000	0.000	0.000	0.000
167	A	276	ASP	-1	-0.898	-0.946	59.997	-0.017	-0.017	0.000	0.000	0.000	0.000
168	A	277	VAL	0	0.005	-0.005	54.870	0.001	0.001	0.000	0.000	0.000	0.000
169	A	278	LEU	0	-0.053	-0.014	54.350	0.000	0.000	0.000	0.000	0.000	0.000
170	A	279	TYR	0	-0.013	-0.021	56.050	0.001	0.001	0.000	0.000	0.000	0.000
171	A	280	ALA	0	-0.016	0.003	58.252	0.001	0.001	0.000	0.000	0.000	0.000
172	A	281	LEU	0	0.020	0.002	53.291	0.001	0.001	0.000	0.000	0.000	0.000
173	A	282	PRO	0	0.000	0.003	49.581	0.000	0.000	0.000	0.000	0.000	0.000
174	A	283	THR	0	0.049	0.028	49.533	-0.002	-0.002	0.000	0.000	0.000	0.000
175	A	284	THR	0	0.029	-0.018	45.181	0.001	0.001	0.000	0.000	0.000	0.000
176	A	285	LEU	0	-0.022	-0.005	47.563	0.000	0.000	0.000	0.000	0.000	0.000
177	A	286	LEU	0	0.015	0.009	48.825	0.001	0.001	0.000	0.000	0.000	0.000
178	A	287	TYR	0	0.024	0.030	39.456	0.001	0.001	0.000	0.000	0.000	0.000
179	A	288	SER	0	-0.003	0.006	45.709	-0.001	-0.001	0.000	0.000	0.000	0.000
180	A	289	LEU	0	0.020	0.020	48.260	0.000	0.000	0.000	0.000	0.000	0.000
181	A	290	GLU	-1	-0.720	-0.835	46.377	-0.021	-0.021	0.000	0.000	0.000	0.000
182	A	291	GLY	0	0.001	0.003	50.755	0.000	0.000	0.000	0.000	0.000	0.000
183	A	292	LEU	0	-0.022	-0.008	51.878	-0.001	-0.001	0.000	0.000	0.000	0.000
184	A	293	GLN	0	0.000	-0.008	52.919	0.002	0.002	0.000	0.000	0.000	0.000
185	A	294	GLU	-1	-0.801	-0.874	56.533	-0.016	-0.016	0.000	0.000	0.000	0.000
186	A	295	ILE	0	-0.048	-0.020	57.735	0.000	0.000	0.000	0.000	0.000	0.000
187	A	296	VAL	0	0.011	0.017	56.310	0.000	0.000	0.000	0.000	0.000	0.000
188	A	297	ASP	-1	-0.828	-0.903	59.492	-0.008	-0.008	0.000	0.000	0.000	0.000
189	A	298	TRP	0	0.100	0.025	54.170	0.000	0.000	0.000	0.000	0.000	0.000
190	A	299	GLN	0	0.011	0.019	58.296	0.000	0.000	0.000	0.000	0.000	0.000
191	A	300	LYS	1	0.817	0.898	59.924	0.011	0.011	0.000	0.000	0.000	0.000
192	A	301	ILE	0	0.061	0.035	53.738	0.000	0.000	0.000	0.000	0.000	0.000
193	A	302	MET	0	-0.028	-0.011	53.358	0.000	0.000	0.000	0.000	0.000	0.000
194	A	303	LYS	1	0.820	0.915	55.126	0.008	0.008	0.000	0.000	0.000	0.000
195	A	304	LEU	0	-0.021	0.001	52.793	0.000	0.000	0.000	0.000	0.000	0.000
196	A	305	GLN	0	-0.068	-0.035	49.770	0.000	0.000	0.000	0.000	0.000	0.000
197	A	306	SER	0	-0.014	-0.014	45.401	-0.001	-0.001	0.000	0.000	0.000	0.000
198	A	307	LYS	1	0.898	0.925	45.670	0.007	0.007	0.000	0.000	0.000	0.000
199	A	308	ASP	-1	-0.745	-0.840	42.080	-0.005	-0.005	0.000	0.000	0.000	0.000
200	A	309	GLY	0	-0.038	-0.013	45.038	0.002	0.002	0.000	0.000	0.000	0.000
201	A	310	SER	0	0.026	0.014	43.595	-0.001	-0.001	0.000	0.000	0.000	0.000
202	A	311	PHE	0	0.044	-0.005	45.723	0.000	0.000	0.000	0.000	0.000	0.000
203	A	312	LEU	0	0.034	0.020	44.264	-0.001	-0.001	0.000	0.000	0.000	0.000
204	A	313	SER	0	-0.012	0.003	39.828	-0.004	-0.004	0.000	0.000	0.000	0.000
205	A	314	SER	0	0.016	0.004	40.829	0.001	0.001	0.000	0.000	0.000	0.000
206	A	315	PRO	0	0.024	0.022	39.476	0.003	0.003	0.000	0.000	0.000	0.000
207	A	316	ALA	0	0.053	0.027	42.804	0.002	0.002	0.000	0.000	0.000	0.000
208	A	317	SER	0	-0.045	-0.016	45.075	0.002	0.002	0.000	0.000	0.000	0.000
209	A	318	THR	0	-0.031	-0.037	45.170	0.002	0.002	0.000	0.000	0.000	0.000
210	A	319	ALA	0	0.022	0.017	46.208	0.002	0.002	0.000	0.000	0.000	0.000
211	A	320	ALA	0	-0.008	-0.001	48.120	0.001	0.001	0.000	0.000	0.000	0.000
212	A	321	VAL	0	0.009	0.000	50.787	0.001	0.001	0.000	0.000	0.000	0.000
213	A	322	PHE	0	-0.012	0.014	50.336	0.001	0.001	0.000	0.000	0.000	0.000
214	A	323	MET	0	-0.011	-0.004	49.762	0.001	0.001	0.000	0.000	0.000	0.000
215	A	324	ARG	1	0.843	0.944	53.996	0.009	0.009	0.000	0.000	0.000	0.000
216	A	325	THR	0	-0.070	-0.061	54.950	0.000	0.000	0.000	0.000	0.000	0.000
217	A	326	GLY	0	0.007	0.019	55.208	0.001	0.001	0.000	0.000	0.000	0.000
218	A	327	ASN	0	-0.031	-0.019	52.397	0.002	0.002	0.000	0.000	0.000	0.000
219	A	328	LYS	1	1.015	0.990	52.082	-0.009	-0.009	0.000	0.000	0.000	0.000
220	A	329	LYS	1	0.925	0.972	48.850	0.001	0.001	0.000	0.000	0.000	0.000
221	A	330	CYS	0	-0.033	0.004	47.776	0.000	0.000	0.000	0.000	0.000	0.000
222	A	331	LEU	0	0.007	0.016	46.791	0.000	0.000	0.000	0.000	0.000	0.000
223	A	332	ASP	-1	-0.910	-0.964	45.860	0.011	0.011	0.000	0.000	0.000	0.000
224	A	333	PHE	0	-0.029	-0.010	40.512	0.002	0.002	0.000	0.000	0.000	0.000
225	A	334	LEU	0	0.016	0.006	41.940	0.000	0.000	0.000	0.000	0.000	0.000
226	A	335	ASN	0	0.027	0.011	41.369	0.001	0.001	0.000	0.000	0.000	0.000
227	A	336	PHE	0	-0.039	-0.021	37.243	0.004	0.004	0.000	0.000	0.000	0.000
228	A	337	VAL	0	-0.004	0.005	36.843	0.002	0.002	0.000	0.000	0.000	0.000
229	A	338	LEU	0	0.057	0.029	36.446	0.001	0.001	0.000	0.000	0.000	0.000
230	A	339	LYS	1	0.801	0.909	36.226	-0.016	-0.016	0.000	0.000	0.000	0.000
231	A	340	LYS	1	0.735	0.874	28.618	-0.004	-0.004	0.000	0.000	0.000	0.000
232	A	341	PHE	0	0.015	0.003	30.803	0.001	0.001	0.000	0.000	0.000	0.000
233	A	342	GLY	0	-0.026	0.006	33.443	0.001	0.001	0.000	0.000	0.000	0.000
234	A	343	ASN	0	-0.014	-0.024	34.963	-0.001	-0.001	0.000	0.000	0.000	0.000
235	A	344	HIS	0	0.017	-0.004	31.743	-0.006	-0.006	0.000	0.000	0.000	0.000
236	A	345	VAL	0	-0.004	-0.006	36.426	0.003	0.003	0.000	0.000	0.000	0.000
237	A	346	PRO	0	0.059	0.050	33.766	-0.003	-0.003	0.000	0.000	0.000	0.000
238	A	347	CYS	0	-0.007	-0.017	35.776	0.002	0.002	0.000	0.000	0.000	0.000
239	A	348	HIS	0	-0.019	-0.005	34.746	0.002	0.002	0.000	0.000	0.000	0.000
240	A	349	TYR	0	-0.050	-0.033	31.465	0.002	0.002	0.000	0.000	0.000	0.000
241	A	350	PRO	0	-0.039	-0.029	35.171	0.003	0.003	0.000	0.000	0.000	0.000
242	A	351	LEU	0	0.014	-0.010	32.083	-0.003	-0.003	0.000	0.000	0.000	0.000
243	A	352	ASP	-1	-0.754	-0.845	31.741	-0.019	-0.019	0.000	0.000	0.000	0.000
244	A	353	LEU	0	-0.039	0.006	31.945	0.002	0.002	0.000	0.000	0.000	0.000
245	A	354	PHE	0	0.089	0.041	31.000	-0.003	-0.003	0.000	0.000	0.000	0.000
246	A	355	GLU	-1	-0.869	-0.948	26.747	-0.032	-0.032	0.000	0.000	0.000	0.000
247	A	356	ARG	1	0.818	0.903	27.187	0.004	0.004	0.000	0.000	0.000	0.000
248	A	357	LEU	0	-0.001	0.008	27.720	-0.007	-0.007	0.000	0.000	0.000	0.000
249	A	358	TRP	0	0.040	0.016	27.755	-0.008	-0.008	0.000	0.000	0.000	0.000
250	A	359	ALA	0	-0.004	0.029	23.460	-0.015	-0.015	0.000	0.000	0.000	0.000
251	A	360	VAL	0	-0.005	-0.009	23.833	-0.014	-0.014	0.000	0.000	0.000	0.000
252	A	361	ASP	-1	-0.721	-0.845	25.562	-0.124	-0.124	0.000	0.000	0.000	0.000
253	A	362	THR	0	-0.028	-0.017	21.534	-0.015	-0.015	0.000	0.000	0.000	0.000
254	A	363	VAL	0	-0.009	-0.016	19.670	-0.021	-0.021	0.000	0.000	0.000	0.000
255	A	364	GLU	-1	-0.774	-0.871	21.941	-0.105	-0.105	0.000	0.000	0.000	0.000
256	A	365	ARG	1	0.782	0.894	24.797	0.127	0.127	0.000	0.000	0.000	0.000
257	A	366	LEU	0	-0.034	-0.013	19.132	-0.015	-0.015	0.000	0.000	0.000	0.000
258	A	367	GLY	0	-0.004	0.008	20.486	-0.029	-0.029	0.000	0.000	0.000	0.000
259	A	368	ILE	0	-0.059	-0.043	16.505	-0.016	-0.016	0.000	0.000	0.000	0.000
260	A	369	ASP	-1	-0.849	-0.932	18.911	-0.125	-0.125	0.000	0.000	0.000	0.000
261	A	370	ARG	1	0.846	0.907	17.168	0.269	0.269	0.000	0.000	0.000	0.000
262	A	371	HIS	0	-0.062	-0.036	15.793	0.055	0.055	0.000	0.000	0.000	0.000
263	A	372	PHE	0	0.001	-0.005	15.359	0.021	0.021	0.000	0.000	0.000	0.000
264	A	373	LYS	1	0.924	0.959	20.327	0.071	0.071	0.000	0.000	0.000	0.000
265	A	374	GLU	-1	-0.843	-0.924	21.448	0.018	0.018	0.000	0.000	0.000	0.000
266	A	375	GLU	-1	-0.798	-0.888	20.458	0.013	0.013	0.000	0.000	0.000	0.000
267	A	376	ILE	0	0.015	0.012	23.015	-0.001	-0.001	0.000	0.000	0.000	0.000
268	A	377	LYS	1	0.812	0.893	25.824	0.007	0.007	0.000	0.000	0.000	0.000
269	A	378	GLU	-1	-0.837	-0.894	25.459	0.040	0.040	0.000	0.000	0.000	0.000
270	A	379	ALA	0	-0.020	-0.012	26.646	0.002	0.002	0.000	0.000	0.000	0.000
271	A	380	LEU	0	0.031	0.004	28.648	-0.001	-0.001	0.000	0.000	0.000	0.000
272	A	381	ASP	-1	-0.769	-0.837	31.367	-0.004	-0.004	0.000	0.000	0.000	0.000
273	A	382	TYR	0	-0.100	-0.064	31.721	0.004	0.004	0.000	0.000	0.000	0.000
274	A	383	VAL	0	0.034	0.014	31.988	0.001	0.001	0.000	0.000	0.000	0.000
275	A	384	TYR	0	-0.033	-0.025	34.605	0.001	0.001	0.000	0.000	0.000	0.000
276	A	385	SER	0	-0.123	-0.071	36.612	0.002	0.002	0.000	0.000	0.000	0.000
277	A	386	HIS	1	0.801	0.890	36.524	0.009	0.009	0.000	0.000	0.000	0.000
278	A	387	TRP	0	0.053	0.030	38.512	-0.003	-0.003	0.000	0.000	0.000	0.000
279	A	388	ASP	-1	-0.797	-0.881	40.921	-0.014	-0.014	0.000	0.000	0.000	0.000
280	A	389	GLU	-1	-0.933	-0.962	44.402	-0.020	-0.020	0.000	0.000	0.000	0.000
281	A	390	ARG	1	0.792	0.874	46.914	0.017	0.017	0.000	0.000	0.000	0.000
282	A	391	GLY	0	0.039	0.031	43.267	-0.002	-0.002	0.000	0.000	0.000	0.000
283	A	392	ILE	0	-0.038	-0.013	37.102	0.003	0.003	0.000	0.000	0.000	0.000
284	A	393	GLY	0	0.064	0.019	39.704	-0.002	-0.002	0.000	0.000	0.000	0.000
285	A	394	TRP	0	-0.003	0.010	35.740	0.002	0.002	0.000	0.000	0.000	0.000
286	A	395	ALA	0	-0.047	-0.014	35.357	0.001	0.001	0.000	0.000	0.000	0.000
287	A	396	ARG	1	0.853	0.898	37.272	0.006	0.006	0.000	0.000	0.000	0.000
288	A	397	GLU	-1	-0.901	-0.944	39.039	-0.005	-0.005	0.000	0.000	0.000	0.000
289	A	398	ASN	0	-0.021	0.001	40.985	0.003	0.003	0.000	0.000	0.000	0.000
290	A	399	PRO	0	-0.046	-0.032	42.970	0.000	0.000	0.000	0.000	0.000	0.000
291	A	400	VAL	0	-0.028	-0.003	44.499	0.000	0.000	0.000	0.000	0.000	0.000
292	A	401	PRO	0	-0.013	0.020	42.944	0.000	0.000	0.000	0.000	0.000	0.000
293	A	402	ASP	-1	-0.821	-0.940	39.369	-0.045	-0.045	0.000	0.000	0.000	0.000
294	A	403	ILE	0	0.001	0.009	41.303	0.000	0.000	0.000	0.000	0.000	0.000
295	A	404	ASP	-1	-0.788	-0.895	36.058	-0.075	-0.075	0.000	0.000	0.000	0.000
296	A	405	ASP	-1	-0.825	-0.947	35.161	-0.051	-0.051	0.000	0.000	0.000	0.000
297	A	406	THR	0	-0.050	-0.021	36.940	0.002	0.002	0.000	0.000	0.000	0.000
298	A	407	ALA	0	0.016	0.011	38.189	0.001	0.001	0.000	0.000	0.000	0.000
299	A	408	MET	0	-0.025	-0.006	32.688	-0.005	-0.005	0.000	0.000	0.000	0.000
300	A	409	GLY	0	0.030	0.006	34.377	0.000	0.000	0.000	0.000	0.000	0.000
301	A	410	LEU	0	-0.030	-0.018	36.008	0.001	0.001	0.000	0.000	0.000	0.000
302	A	411	ARG	1	0.832	0.887	29.811	0.092	0.092	0.000	0.000	0.000	0.000
303	A	412	ILE	0	-0.024	-0.008	29.951	0.000	0.000	0.000	0.000	0.000	0.000
304	A	413	LEU	0	-0.031	-0.018	33.117	0.003	0.003	0.000	0.000	0.000	0.000
305	A	414	ARG	1	0.778	0.858	35.321	0.046	0.046	0.000	0.000	0.000	0.000
306	A	415	LEU	0	-0.008	-0.005	32.689	0.001	0.001	0.000	0.000	0.000	0.000
307	A	416	HIS	1	0.773	0.884	28.460	0.065	0.065	0.000	0.000	0.000	0.000
308	A	417	GLY	0	0.011	0.012	33.296	0.005	0.005	0.000	0.000	0.000	0.000
309	A	418	TYR	0	-0.077	-0.056	32.703	0.003	0.003	0.000	0.000	0.000	0.000
310	A	419	ASN	0	-0.018	-0.017	38.063	-0.004	-0.004	0.000	0.000	0.000	0.000
311	A	420	VAL	0	0.016	0.029	39.081	0.002	0.002	0.000	0.000	0.000	0.000
312	A	421	SER	0	0.014	-0.018	42.155	-0.003	-0.003	0.000	0.000	0.000	0.000
313	A	422	SER	0	0.041	-0.024	44.346	0.000	0.000	0.000	0.000	0.000	0.000
314	A	423	ASP	-1	-0.861	-0.895	45.302	-0.029	-0.029	0.000	0.000	0.000	0.000
315	A	424	VAL	0	-0.004	0.014	42.586	0.000	0.000	0.000	0.000	0.000	0.000
316	A	425	LEU	0	0.018	-0.004	42.389	0.000	0.000	0.000	0.000	0.000	0.000
317	A	426	LYS	1	0.854	0.906	46.311	0.030	0.030	0.000	0.000	0.000	0.000
318	A	427	THR	0	-0.079	-0.044	47.484	0.001	0.001	0.000	0.000	0.000	0.000
319	A	428	PHE	0	-0.023	-0.018	44.349	0.000	0.000	0.000	0.000	0.000	0.000
320	A	429	ARG	1	0.750	0.866	48.391	0.033	0.033	0.000	0.000	0.000	0.000
321	A	430	ASP	-1	-0.787	-0.891	50.863	-0.034	-0.034	0.000	0.000	0.000	0.000
322	A	431	GLU	-1	-0.911	-0.961	53.952	-0.027	-0.027	0.000	0.000	0.000	0.000
323	A	432	ASN	0	-0.129	-0.075	56.129	0.001	0.001	0.000	0.000	0.000	0.000
324	A	433	GLY	0	0.006	0.012	53.417	0.000	0.000	0.000	0.000	0.000	0.000
325	A	434	GLU	-1	-0.803	-0.879	50.247	-0.052	-0.052	0.000	0.000	0.000	0.000
326	A	435	PHE	0	0.024	-0.007	46.225	0.002	0.002	0.000	0.000	0.000	0.000
327	A	436	PHE	0	-0.009	-0.015	46.468	-0.003	-0.003	0.000	0.000	0.000	0.000
328	A	437	CYS	0	0.035	0.000	42.169	0.000	0.000	0.000	0.000	0.000	0.000
329	A	438	PHE	0	0.001	-0.011	42.377	0.001	0.001	0.000	0.000	0.000	0.000
330	A	439	LEU	0	0.063	0.044	46.942	0.000	0.000	0.000	0.000	0.000	0.000
331	A	440	GLY	0	-0.009	-0.004	50.241	0.001	0.001	0.000	0.000	0.000	0.000
332	A	441	GLN	0	-0.029	-0.001	49.210	0.001	0.001	0.000	0.000	0.000	0.000
333	A	442	THR	0	0.018	0.011	49.822	-0.001	-0.001	0.000	0.000	0.000	0.000
334	A	443	GLN	0	-0.034	-0.014	44.748	-0.001	-0.001	0.000	0.000	0.000	0.000
335	A	444	ARG	1	0.809	0.883	43.740	0.053	0.053	0.000	0.000	0.000	0.000
336	A	445	GLY	0	0.009	0.003	40.922	0.001	0.001	0.000	0.000	0.000	0.000
337	A	446	VAL	0	0.029	0.009	37.559	0.000	0.000	0.000	0.000	0.000	0.000
338	A	447	THR	0	0.010	0.005	33.826	-0.004	-0.004	0.000	0.000	0.000	0.000
339	A	448	ASP	-1	-0.745	-0.860	36.451	-0.066	-0.066	0.000	0.000	0.000	0.000
340	A	449	MET	0	-0.020	-0.003	38.616	0.002	0.002	0.000	0.000	0.000	0.000
341	A	450	LEU	0	0.027	0.019	33.559	0.000	0.000	0.000	0.000	0.000	0.000
342	A	451	ASN	0	-0.024	-0.040	32.890	-0.007	-0.007	0.000	0.000	0.000	0.000
343	A	452	VAL	0	0.011	0.002	36.325	0.002	0.002	0.000	0.000	0.000	0.000
344	A	453	ASN	0	-0.023	-0.003	38.930	-0.002	-0.002	0.000	0.000	0.000	0.000
345	A	454	ARG	1	0.844	0.914	30.092	0.111	0.111	0.000	0.000	0.000	0.000
346	A	455	CYS	0	-0.055	-0.010	36.783	0.001	0.001	0.000	0.000	0.000	0.000
347	A	456	SER	0	-0.057	-0.036	38.378	0.003	0.003	0.000	0.000	0.000	0.000
348	A	457	HIS	0	0.013	-0.007	39.049	0.003	0.003	0.000	0.000	0.000	0.000
349	A	458	VAL	0	-0.044	-0.012	36.530	0.000	0.000	0.000	0.000	0.000	0.000
350	A	459	SER	0	-0.011	-0.031	39.918	0.002	0.002	0.000	0.000	0.000	0.000
351	A	460	PHE	0	0.000	-0.014	41.328	-0.001	-0.001	0.000	0.000	0.000	0.000
352	A	461	PRO	0	-0.015	-0.012	45.755	0.001	0.001	0.000	0.000	0.000	0.000
353	A	462	GLY	0	0.035	0.021	49.237	0.003	0.003	0.000	0.000	0.000	0.000
354	A	463	GLU	-1	-0.746	-0.806	45.241	-0.040	-0.040	0.000	0.000	0.000	0.000
355	A	464	THR	0	0.047	0.015	48.703	-0.002	-0.002	0.000	0.000	0.000	0.000
356	A	465	ILE	0	-0.043	-0.013	47.392	-0.001	-0.001	0.000	0.000	0.000	0.000
357	A	466	MET	0	-0.033	-0.010	41.505	-0.001	-0.001	0.000	0.000	0.000	0.000
358	A	467	GLU	-1	-0.902	-0.939	46.032	-0.047	-0.047	0.000	0.000	0.000	0.000
359	A	468	GLU	-1	-0.821	-0.898	48.521	-0.039	-0.039	0.000	0.000	0.000	0.000
360	A	469	ALA	0	0.003	0.009	44.487	-0.002	-0.002	0.000	0.000	0.000	0.000
361	A	470	LYS	1	0.945	1.001	43.911	0.058	0.058	0.000	0.000	0.000	0.000
362	A	471	LEU	0	0.027	0.006	45.236	-0.003	-0.003	0.000	0.000	0.000	0.000
363	A	472	CYS	0	-0.089	-0.014	47.546	-0.001	-0.001	0.000	0.000	0.000	0.000
364	A	473	THR	0	0.003	-0.027	42.301	-0.003	-0.003	0.000	0.000	0.000	0.000
365	A	474	GLU	-1	-0.820	-0.891	43.368	-0.074	-0.074	0.000	0.000	0.000	0.000
366	A	475	ARG	1	0.825	0.907	44.736	0.049	0.049	0.000	0.000	0.000	0.000
367	A	476	TYR	0	-0.021	-0.010	42.395	-0.001	-0.001	0.000	0.000	0.000	0.000
368	A	477	LEU	0	-0.005	-0.008	39.484	-0.002	-0.002	0.000	0.000	0.000	0.000
369	A	478	ARG	1	0.818	0.885	42.582	0.076	0.076	0.000	0.000	0.000	0.000
370	A	479	ASN	0	-0.012	0.001	44.559	0.000	0.000	0.000	0.000	0.000	0.000
371	A	480	ALA	0	-0.020	-0.012	42.207	0.000	0.000	0.000	0.000	0.000	0.000
372	A	481	LEU	0	-0.008	-0.001	38.742	-0.003	-0.003	0.000	0.000	0.000	0.000
373	A	482	GLU	-1	-0.945	-0.956	42.231	-0.082	-0.082	0.000	0.000	0.000	0.000
374	A	483	ASN	0	-0.126	-0.065	44.041	0.004	0.004	0.000	0.000	0.000	0.000
375	A	484	VAL	0	-0.022	-0.002	38.111	0.001	0.001	0.000	0.000	0.000	0.000
376	A	485	ASP	-1	-0.879	-0.924	38.406	-0.101	-0.101	0.000	0.000	0.000	0.000
377	A	486	ALA	0	-0.037	-0.030	33.966	-0.002	-0.002	0.000	0.000	0.000	0.000
378	A	487	PHE	0	-0.063	-0.041	28.040	-0.003	-0.003	0.000	0.000	0.000	0.000
379	A	488	ASP	-1	-0.833	-0.914	32.811	-0.099	-0.099	0.000	0.000	0.000	0.000
380	A	489	LYS	1	0.853	0.938	33.876	0.085	0.085	0.000	0.000	0.000	0.000
381	A	490	TRP	0	-0.055	-0.051	34.601	0.001	0.001	0.000	0.000	0.000	0.000
382	A	491	ALA	0	-0.006	0.005	33.877	0.006	0.006	0.000	0.000	0.000	0.000
383	A	492	PHE	0	-0.072	-0.043	32.251	-0.004	-0.004	0.000	0.000	0.000	0.000
384	A	493	LYS	1	0.862	0.908	28.316	0.134	0.134	0.000	0.000	0.000	0.000
385	A	494	LYS	1	0.796	0.879	23.807	0.245	0.245	0.000	0.000	0.000	0.000
386	A	495	ASN	0	0.019	-0.007	28.882	0.009	0.009	0.000	0.000	0.000	0.000
387	A	496	ILE	0	0.034	0.024	30.912	-0.001	-0.001	0.000	0.000	0.000	0.000
388	A	497	ARG	1	0.798	0.879	33.124	0.109	0.109	0.000	0.000	0.000	0.000
389	A	498	GLY	0	0.077	0.039	32.026	0.003	0.003	0.000	0.000	0.000	0.000
390	A	499	GLU	-1	-0.822	-0.884	29.679	-0.140	-0.140	0.000	0.000	0.000	0.000
391	A	500	VAL	0	-0.001	-0.005	32.244	0.004	0.004	0.000	0.000	0.000	0.000
392	A	501	GLU	-1	-0.840	-0.915	35.429	-0.116	-0.116	0.000	0.000	0.000	0.000
393	A	502	TYR	0	-0.052	-0.033	31.069	-0.003	-0.003	0.000	0.000	0.000	0.000
394	A	503	ALA	0	0.000	-0.004	34.160	0.004	0.004	0.000	0.000	0.000	0.000
395	A	504	LEU	0	-0.014	-0.012	35.757	0.006	0.006	0.000	0.000	0.000	0.000
396	A	505	LYS	1	0.813	0.916	37.280	0.125	0.125	0.000	0.000	0.000	0.000
397	A	506	TYR	0	-0.065	-0.071	34.422	0.000	0.000	0.000	0.000	0.000	0.000
398	A	507	PRO	0	0.081	0.049	35.401	-0.004	-0.004	0.000	0.000	0.000	0.000
399	A	508	TRP	0	0.049	0.012	32.481	-0.007	-0.007	0.000	0.000	0.000	0.000
400	A	509	HIS	0	0.001	-0.007	35.751	-0.007	-0.007	0.000	0.000	0.000	0.000
401	A	510	LYS	1	0.865	0.939	37.006	0.083	0.083	0.000	0.000	0.000	0.000
402	A	511	SER	0	-0.025	-0.007	31.492	-0.011	-0.011	0.000	0.000	0.000	0.000
403	A	512	MET	0	0.016	0.015	30.530	0.008	0.008	0.000	0.000	0.000	0.000
404	A	513	PRO	0	0.029	0.018	26.524	-0.013	-0.013	0.000	0.000	0.000	0.000
405	A	514	ARG	1	0.835	0.933	19.228	0.258	0.258	0.000	0.000	0.000	0.000
406	A	515	LEU	0	-0.002	-0.001	25.198	-0.019	-0.019	0.000	0.000	0.000	0.000
407	A	516	GLU	-1	-0.813	-0.887	27.528	-0.138	-0.138	0.000	0.000	0.000	0.000
408	A	517	ALA	0	0.025	0.016	22.063	-0.007	-0.007	0.000	0.000	0.000	0.000
409	A	518	ARG	1	0.696	0.813	23.047	0.279	0.279	0.000	0.000	0.000	0.000
410	A	519	SER	0	0.006	0.006	24.082	-0.009	-0.009	0.000	0.000	0.000	0.000
411	A	520	TYR	0	-0.012	-0.008	23.954	0.004	0.004	0.000	0.000	0.000	0.000
412	A	521	ILE	0	-0.019	-0.015	19.082	-0.009	-0.009	0.000	0.000	0.000	0.000
413	A	522	GLU	-1	-0.853	-0.897	21.931	-0.304	-0.304	0.000	0.000	0.000	0.000
414	A	523	ASN	0	0.006	0.001	24.135	0.010	0.010	0.000	0.000	0.000	0.000
415	A	524	TYR	0	-0.012	-0.007	20.111	0.005	0.005	0.000	0.000	0.000	0.000
416	A	525	GLY	0	0.048	0.027	23.604	-0.022	-0.022	0.000	0.000	0.000	0.000
417	A	526	PRO	0	-0.074	-0.019	19.387	0.014	0.014	0.000	0.000	0.000	0.000
418	A	527	ASP	-1	-0.927	-0.979	21.262	-0.192	-0.192	0.000	0.000	0.000	0.000
419	A	528	ASP	-1	-0.769	-0.873	23.515	-0.141	-0.141	0.000	0.000	0.000	0.000
420	A	529	VAL	0	-0.050	-0.004	26.777	0.008	0.008	0.000	0.000	0.000	0.000
421	A	530	TRP	0	0.003	-0.003	27.573	0.003	0.003	0.000	0.000	0.000	0.000
422	A	531	LEU	0	-0.023	-0.007	32.390	0.004	0.004	0.000	0.000	0.000	0.000
423	A	532	GLY	0	0.028	0.003	36.123	0.001	0.001	0.000	0.000	0.000	0.000
424	A	533	LYS	1	0.749	0.861	38.638	0.026	0.026	0.000	0.000	0.000	0.000
425	A	534	THR	0	-0.022	-0.025	37.129	0.001	0.001	0.000	0.000	0.000	0.000
426	A	535	VAL	0	0.015	0.002	32.313	-0.002	-0.002	0.000	0.000	0.000	0.000
427	A	536	TYR	0	-0.034	-0.022	31.679	0.004	0.004	0.000	0.000	0.000	0.000
428	A	537	MET	0	0.014	0.011	26.721	-0.013	-0.013	0.000	0.000	0.000	0.000
429	A	538	MET	0	0.054	0.034	26.723	0.015	0.015	0.000	0.000	0.000	0.000
430	A	539	PRO	0	0.041	0.025	21.699	-0.011	-0.011	0.000	0.000	0.000	0.000
431	A	540	TYR	0	0.013	0.012	20.750	-0.011	-0.011	0.000	0.000	0.000	0.000
432	A	541	ILE	0	-0.008	0.020	22.759	-0.003	-0.003	0.000	0.000	0.000	0.000
433	A	542	SER	0	-0.027	-0.012	23.134	-0.015	-0.015	0.000	0.000	0.000	0.000
434	A	543	ASN	0	-0.013	-0.026	16.864	-0.021	-0.021	0.000	0.000	0.000	0.000
435	A	544	GLU	-1	-0.828	-0.929	15.267	-0.385	-0.385	0.000	0.000	0.000	0.000
436	A	545	LYS	1	0.817	0.893	12.051	0.092	0.092	0.000	0.000	0.000	0.000
437	A	546	TYR	0	-0.014	-0.024	14.030	-0.036	-0.036	0.000	0.000	0.000	0.000
438	A	547	LEU	0	0.048	0.026	16.422	-0.026	-0.026	0.000	0.000	0.000	0.000
439	A	548	GLU	-1	-0.814	-0.880	9.070	-0.940	-0.940	0.000	0.000	0.000	0.000
440	A	549	LEU	0	0.022	0.008	11.475	-0.090	-0.090	0.000	0.000	0.000	0.000
441	A	550	ALA	0	0.024	0.009	13.037	-0.017	-0.017	0.000	0.000	0.000	0.000
442	A	551	LYS	1	0.905	0.948	14.417	0.500	0.500	0.000	0.000	0.000	0.000
443	A	552	LEU	0	-0.021	-0.006	8.398	-0.019	-0.019	0.000	0.000	0.000	0.000
444	A	553	ASP	-1	-0.774	-0.859	12.537	-0.334	-0.334	0.000	0.000	0.000	0.000
445	A	554	PHE	0	0.008	0.004	14.799	0.029	0.029	0.000	0.000	0.000	0.000
446	A	555	ASN	0	0.018	0.004	14.714	0.097	0.097	0.000	0.000	0.000	0.000
447	A	556	LYS	1	0.825	0.897	12.004	0.523	0.523	0.000	0.000	0.000	0.000
448	A	557	VAL	0	-0.026	-0.012	15.217	0.045	0.045	0.000	0.000	0.000	0.000
449	A	558	GLN	0	-0.003	-0.001	18.602	0.010	0.010	0.000	0.000	0.000	0.000
450	A	559	SER	0	-0.028	-0.003	16.924	0.020	0.020	0.000	0.000	0.000	0.000
451	A	560	ILE	0	0.018	0.001	16.292	0.035	0.035	0.000	0.000	0.000	0.000
452	A	561	HIS	0	0.001	-0.011	19.900	0.029	0.029	0.000	0.000	0.000	0.000
453	A	562	GLN	0	-0.053	-0.037	21.523	0.007	0.007	0.000	0.000	0.000	0.000
454	A	563	THR	0	-0.071	-0.030	20.781	0.017	0.017	0.000	0.000	0.000	0.000
455	A	564	GLU	-1	-0.740	-0.833	23.399	-0.169	-0.169	0.000	0.000	0.000	0.000
456	A	565	LEU	0	0.006	0.022	25.822	0.020	0.020	0.000	0.000	0.000	0.000
457	A	566	GLN	0	-0.016	-0.006	26.322	0.024	0.024	0.000	0.000	0.000	0.000
458	A	567	ASP	-1	-0.823	-0.903	26.620	-0.141	-0.141	0.000	0.000	0.000	0.000
459	A	568	LEU	0	0.019	0.019	29.458	0.014	0.014	0.000	0.000	0.000	0.000
460	A	569	ARG	1	0.861	0.909	29.944	0.181	0.181	0.000	0.000	0.000	0.000
461	A	570	ARG	1	0.812	0.892	26.714	0.166	0.166	0.000	0.000	0.000	0.000
462	A	571	TRP	0	0.031	0.038	33.593	0.004	0.004	0.000	0.000	0.000	0.000
463	A	572	TRP	0	0.083	0.043	35.545	0.005	0.005	0.000	0.000	0.000	0.000
464	A	573	LYS	1	0.923	0.952	35.381	0.123	0.123	0.000	0.000	0.000	0.000
465	A	574	SER	0	-0.065	-0.043	36.373	0.004	0.004	0.000	0.000	0.000	0.000
466	A	575	SER	0	-0.057	-0.034	39.049	0.006	0.006	0.000	0.000	0.000	0.000
467	A	576	GLY	0	-0.004	0.007	41.600	0.003	0.003	0.000	0.000	0.000	0.000
468	A	577	PHE	0	0.030	0.004	40.293	0.002	0.002	0.000	0.000	0.000	0.000
469	A	578	THR	0	-0.063	-0.034	42.633	-0.002	-0.002	0.000	0.000	0.000	0.000
470	A	579	ASP	-1	-0.895	-0.937	44.435	-0.061	-0.061	0.000	0.000	0.000	0.000
471	A	580	LEU	0	-0.038	0.004	45.494	0.003	0.003	0.000	0.000	0.000	0.000
472	A	581	ASN	0	-0.049	-0.038	48.322	-0.001	-0.001	0.000	0.000	0.000	0.000
473	A	582	PHE	0	0.008	0.013	49.383	0.000	0.000	0.000	0.000	0.000	0.000
474	A	583	THR	0	-0.035	-0.035	45.908	-0.002	-0.002	0.000	0.000	0.000	0.000
475	A	584	ARG	1	0.798	0.887	40.104	0.097	0.097	0.000	0.000	0.000	0.000
476	A	585	GLU	-1	-0.885	-0.944	37.707	-0.117	-0.117	0.000	0.000	0.000	0.000
477	A	586	ARG	1	0.859	0.916	38.630	0.080	0.080	0.000	0.000	0.000	0.000
478	A	587	VAL	0	0.015	0.011	33.598	-0.002	-0.002	0.000	0.000	0.000	0.000
479	A	588	THR	0	-0.015	-0.023	31.475	-0.008	-0.008	0.000	0.000	0.000	0.000
480	A	589	GLU	-1	-0.837	-0.895	32.959	-0.115	-0.115	0.000	0.000	0.000	0.000
481	A	590	ILE	0	0.027	0.021	35.358	-0.001	-0.001	0.000	0.000	0.000	0.000
482	A	591	TYR	0	-0.029	-0.043	25.797	-0.004	-0.004	0.000	0.000	0.000	0.000
483	A	592	PHE	0	-0.001	-0.006	30.075	-0.009	-0.009	0.000	0.000	0.000	0.000
484	A	593	SER	0	0.049	0.028	30.512	-0.006	-0.006	0.000	0.000	0.000	0.000
485	A	594	PRO	0	0.012	0.028	30.668	-0.002	-0.002	0.000	0.000	0.000	0.000
486	A	595	ALA	0	0.000	-0.002	26.554	-0.003	-0.003	0.000	0.000	0.000	0.000
487	A	596	SER	0	-0.012	-0.017	26.326	-0.013	-0.013	0.000	0.000	0.000	0.000
488	A	597	PHE	0	0.013	-0.001	27.846	-0.004	-0.004	0.000	0.000	0.000	0.000
489	A	598	ILE	0	-0.025	0.000	27.102	0.007	0.007	0.000	0.000	0.000	0.000
490	A	599	PHE	0	0.055	0.035	21.133	-0.004	-0.004	0.000	0.000	0.000	0.000
491	A	600	GLU	-1	-0.759	-0.869	21.121	-0.165	-0.165	0.000	0.000	0.000	0.000
492	A	601	PRO	0	-0.020	-0.003	17.694	0.014	0.014	0.000	0.000	0.000	0.000
493	A	602	GLU	-1	-0.875	-0.946	20.296	-0.135	-0.135	0.000	0.000	0.000	0.000
494	A	603	PHE	0	-0.035	-0.014	22.918	0.015	0.015	0.000	0.000	0.000	0.000
495	A	604	SER	0	0.012	0.011	23.567	0.008	0.008	0.000	0.000	0.000	0.000
496	A	605	LYS	1	0.751	0.859	25.579	0.079	0.079	0.000	0.000	0.000	0.000
497	A	606	CYS	0	-0.036	-0.005	28.754	0.005	0.005	0.000	0.000	0.000	0.000
498	A	607	ARG	1	0.808	0.847	23.081	0.177	0.177	0.000	0.000	0.000	0.000
499	A	608	GLU	-1	-0.835	-0.883	29.473	-0.089	-0.089	0.000	0.000	0.000	0.000
500	A	609	VAL	0	0.040	0.012	31.076	0.003	0.003	0.000	0.000	0.000	0.000
501	A	610	TYR	0	0.056	0.027	33.093	0.002	0.002	0.000	0.000	0.000	0.000
502	A	611	THR	0	-0.016	-0.024	32.071	0.000	0.000	0.000	0.000	0.000	0.000
503	A	612	LYS	1	0.780	0.869	34.156	0.081	0.081	0.000	0.000	0.000	0.000
504	A	613	THR	0	-0.024	-0.020	36.923	0.005	0.005	0.000	0.000	0.000	0.000
505	A	614	SER	0	0.014	-0.004	37.273	0.003	0.003	0.000	0.000	0.000	0.000
506	A	615	ASN	0	-0.009	0.000	38.252	0.003	0.003	0.000	0.000	0.000	0.000
507	A	616	PHE	0	0.015	0.008	40.188	0.003	0.003	0.000	0.000	0.000	0.000
508	A	617	THR	0	-0.058	-0.036	42.470	0.003	0.003	0.000	0.000	0.000	0.000
509	A	618	VAL	0	0.038	0.020	42.192	0.002	0.002	0.000	0.000	0.000	0.000
510	A	619	ILE	0	-0.020	-0.007	42.422	0.002	0.002	0.000	0.000	0.000	0.000
511	A	620	LEU	0	-0.041	-0.046	46.101	0.003	0.003	0.000	0.000	0.000	0.000
512	A	621	ASP	-1	-0.887	-0.931	47.881	-0.055	-0.055	0.000	0.000	0.000	0.000
513	A	622	ASP	-1	-0.753	-0.849	47.337	-0.067	-0.067	0.000	0.000	0.000	0.000
514	A	623	LEU	0	-0.087	-0.039	50.384	0.002	0.002	0.000	0.000	0.000	0.000
515	A	624	TYR	0	-0.035	-0.059	52.301	0.002	0.002	0.000	0.000	0.000	0.000
516	A	625	ASP	-1	-0.771	-0.860	53.750	-0.045	-0.045	0.000	0.000	0.000	0.000
517	A	626	ALA	0	-0.035	-0.018	54.598	-0.001	-0.001	0.000	0.000	0.000	0.000
518	A	627	HIS	0	-0.127	-0.067	56.120	0.003	0.003	0.000	0.000	0.000	0.000
519	A	628	GLY	0	-0.022	0.003	59.049	0.001	0.001	0.000	0.000	0.000	0.000
520	A	629	SER	0	-0.052	-0.052	60.681	0.001	0.001	0.000	0.000	0.000	0.000
521	A	630	LEU	0	0.097	0.031	61.069	-0.001	-0.001	0.000	0.000	0.000	0.000
522	A	631	ASP	-1	-0.942	-0.973	61.455	-0.029	-0.029	0.000	0.000	0.000	0.000
523	A	632	ASP	-1	-0.855	-0.911	59.016	-0.035	-0.035	0.000	0.000	0.000	0.000
524	A	633	LEU	0	0.038	0.026	55.540	0.000	0.000	0.000	0.000	0.000	0.000
525	A	634	LYS	1	0.848	0.933	57.314	0.028	0.028	0.000	0.000	0.000	0.000
526	A	635	LEU	0	-0.006	-0.019	58.976	0.001	0.001	0.000	0.000	0.000	0.000
527	A	636	PHE	0	0.054	0.035	49.227	0.001	0.001	0.000	0.000	0.000	0.000
528	A	637	THR	0	0.051	0.017	54.342	0.000	0.000	0.000	0.000	0.000	0.000
529	A	638	GLU	-1	-0.850	-0.879	55.549	-0.024	-0.024	0.000	0.000	0.000	0.000
530	A	639	SER	0	0.019	-0.007	54.170	0.002	0.002	0.000	0.000	0.000	0.000
531	A	640	VAL	0	0.014	0.006	49.882	0.001	0.001	0.000	0.000	0.000	0.000
532	A	641	LYS	1	0.824	0.909	52.103	0.025	0.025	0.000	0.000	0.000	0.000
533	A	642	ARG	1	0.765	0.874	54.805	0.026	0.026	0.000	0.000	0.000	0.000
534	A	643	TRP	0	0.007	0.008	45.743	0.001	0.001	0.000	0.000	0.000	0.000
535	A	644	ASP	-1	-0.798	-0.859	51.641	-0.024	-0.024	0.000	0.000	0.000	0.000
536	A	645	LEU	0	0.045	0.000	50.586	-0.002	-0.002	0.000	0.000	0.000	0.000
537	A	646	SER	0	-0.104	-0.078	54.658	0.000	0.000	0.000	0.000	0.000	0.000
538	A	647	LEU	0	0.017	0.012	57.516	0.001	0.001	0.000	0.000	0.000	0.000
539	A	648	VAL	0	0.044	0.015	53.545	-0.001	-0.001	0.000	0.000	0.000	0.000
540	A	649	ASP	-1	-0.906	-0.943	56.599	-0.032	-0.032	0.000	0.000	0.000	0.000
541	A	650	GLN	0	-0.057	-0.029	59.672	0.001	0.001	0.000	0.000	0.000	0.000
542	A	651	MET	0	-0.029	0.015	54.280	-0.001	-0.001	0.000	0.000	0.000	0.000
543	A	652	PRO	0	0.065	0.033	57.889	0.000	0.000	0.000	0.000	0.000	0.000
544	A	653	GLN	0	0.004	-0.002	53.740	0.000	0.000	0.000	0.000	0.000	0.000
545	A	654	GLN	0	0.011	-0.015	51.633	-0.002	-0.002	0.000	0.000	0.000	0.000
546	A	655	MET	0	0.037	0.037	51.837	-0.002	-0.002	0.000	0.000	0.000	0.000
547	A	656	LYS	1	0.799	0.888	52.412	0.035	0.035	0.000	0.000	0.000	0.000
548	A	657	ILE	0	-0.015	-0.007	47.899	0.000	0.000	0.000	0.000	0.000	0.000
549	A	658	CYS	0	-0.009	0.015	47.897	-0.002	-0.002	0.000	0.000	0.000	0.000
550	A	659	PHE	0	0.040	0.012	47.662	-0.001	-0.001	0.000	0.000	0.000	0.000
551	A	660	VAL	0	0.000	0.001	47.542	0.000	0.000	0.000	0.000	0.000	0.000
552	A	661	GLY	0	0.030	0.015	44.645	0.000	0.000	0.000	0.000	0.000	0.000
553	A	662	PHE	0	0.009	0.008	43.600	-0.002	-0.002	0.000	0.000	0.000	0.000
554	A	663	TYR	0	-0.042	-0.033	44.402	0.000	0.000	0.000	0.000	0.000	0.000
555	A	664	ASN	0	-0.011	-0.011	42.874	0.004	0.004	0.000	0.000	0.000	0.000
556	A	665	THR	0	0.005	-0.007	38.708	-0.002	-0.002	0.000	0.000	0.000	0.000
557	A	666	PHE	0	0.040	0.012	40.050	-0.001	-0.001	0.000	0.000	0.000	0.000
558	A	667	ASN	0	-0.049	-0.010	42.390	0.005	0.005	0.000	0.000	0.000	0.000
559	A	668	ASP	-1	-0.878	-0.923	36.254	-0.062	-0.062	0.000	0.000	0.000	0.000
560	A	669	ILE	0	0.036	0.019	36.923	0.002	0.002	0.000	0.000	0.000	0.000
561	A	670	ALA	0	0.005	-0.006	38.408	0.002	0.002	0.000	0.000	0.000	0.000
562	A	671	LYS	1	0.764	0.868	35.194	0.035	0.035	0.000	0.000	0.000	0.000
563	A	672	GLU	-1	-0.826	-0.925	32.227	-0.059	-0.059	0.000	0.000	0.000	0.000
564	A	673	GLY	0	0.014	0.000	35.545	0.002	0.002	0.000	0.000	0.000	0.000
565	A	674	ARG	1	0.864	0.929	37.472	0.025	0.025	0.000	0.000	0.000	0.000
566	A	675	GLU	-1	-0.875	-0.923	35.321	-0.022	-0.022	0.000	0.000	0.000	0.000
567	A	676	ARG	1	0.864	0.928	28.482	0.057	0.057	0.000	0.000	0.000	0.000
568	A	677	GLN	0	0.007	0.010	34.574	0.004	0.004	0.000	0.000	0.000	0.000
569	A	678	GLY	0	-0.028	0.004	37.661	0.003	0.003	0.000	0.000	0.000	0.000
570	A	679	ARG	1	0.789	0.878	39.482	0.021	0.021	0.000	0.000	0.000	0.000
571	A	680	ASP	-1	-0.833	-0.923	41.768	-0.025	-0.025	0.000	0.000	0.000	0.000
572	A	681	VAL	0	0.019	0.017	40.413	0.000	0.000	0.000	0.000	0.000	0.000
573	A	682	LEU	0	0.017	0.023	43.646	-0.003	-0.003	0.000	0.000	0.000	0.000
574	A	683	GLY	0	0.038	0.015	45.849	-0.001	-0.001	0.000	0.000	0.000	0.000
575	A	684	TYR	0	-0.054	-0.047	41.622	0.001	0.001	0.000	0.000	0.000	0.000
576	A	685	ILE	0	0.032	0.012	41.099	-0.002	-0.002	0.000	0.000	0.000	0.000
577	A	686	GLN	0	-0.024	-0.017	45.213	-0.001	-0.001	0.000	0.000	0.000	0.000
578	A	687	ASN	0	-0.017	-0.009	48.877	0.000	0.000	0.000	0.000	0.000	0.000
579	A	688	VAL	0	-0.016	0.002	44.118	0.000	0.000	0.000	0.000	0.000	0.000
580	A	689	TRP	0	0.057	0.012	43.383	-0.001	-0.001	0.000	0.000	0.000	0.000
581	A	690	LYS	1	0.785	0.882	48.380	0.028	0.028	0.000	0.000	0.000	0.000
582	A	691	VAL	0	0.012	0.004	50.713	0.000	0.000	0.000	0.000	0.000	0.000
583	A	692	GLN	0	-0.010	0.040	47.452	-0.001	-0.001	0.000	0.000	0.000	0.000
584	A	693	LEU	0	0.010	0.000	50.257	-0.001	-0.001	0.000	0.000	0.000	0.000
585	A	694	GLU	-1	-0.844	-0.887	52.805	-0.029	-0.029	0.000	0.000	0.000	0.000
586	A	695	ALA	0	0.015	0.019	52.392	0.001	0.001	0.000	0.000	0.000	0.000
587	A	696	TYR	0	0.022	-0.002	47.459	0.000	0.000	0.000	0.000	0.000	0.000
588	A	697	THR	0	-0.051	-0.047	54.153	0.000	0.000	0.000	0.000	0.000	0.000
589	A	698	LYS	1	0.793	0.896	57.590	0.032	0.032	0.000	0.000	0.000	0.000
590	A	699	GLU	-1	-0.706	-0.811	54.171	-0.045	-0.045	0.000	0.000	0.000	0.000
591	A	700	ALA	0	0.064	0.032	57.473	0.000	0.000	0.000	0.000	0.000	0.000
592	A	701	GLU	-1	-0.875	-0.935	59.117	-0.030	-0.030	0.000	0.000	0.000	0.000
593	A	702	TRP	0	-0.030	-0.032	58.077	0.001	0.001	0.000	0.000	0.000	0.000
594	A	703	SER	0	-0.001	0.009	59.079	0.001	0.001	0.000	0.000	0.000	0.000
595	A	704	GLU	-1	-0.976	-0.993	61.751	-0.031	-0.031	0.000	0.000	0.000	0.000
596	A	705	ALA	0	-0.022	-0.008	64.470	0.001	0.001	0.000	0.000	0.000	0.000
597	A	706	LYS	1	0.860	0.932	64.916	0.037	0.037	0.000	0.000	0.000	0.000
598	A	707	TYR	0	-0.107	-0.055	64.392	0.001	0.001	0.000	0.000	0.000	0.000
599	A	708	VAL	0	0.001	-0.006	63.129	-0.001	-0.001	0.000	0.000	0.000	0.000
600	A	709	PRO	0	0.011	0.017	61.063	0.001	0.001	0.000	0.000	0.000	0.000
601	A	710	SER	0	-0.070	-0.061	63.592	-0.001	-0.001	0.000	0.000	0.000	0.000
602	A	711	PHE	0	-0.009	-0.017	55.942	-0.001	-0.001	0.000	0.000	0.000	0.000
603	A	712	ASN	0	0.006	-0.013	58.761	-0.001	-0.001	0.000	0.000	0.000	0.000
604	A	713	GLU	-1	-0.775	-0.838	58.640	-0.031	-0.031	0.000	0.000	0.000	0.000
605	A	714	TYR	0	-0.010	-0.034	54.130	0.000	0.000	0.000	0.000	0.000	0.000
606	A	715	ILE	0	-0.010	-0.002	53.611	-0.001	-0.001	0.000	0.000	0.000	0.000
607	A	716	GLU	-1	-0.946	-0.961	53.863	-0.037	-0.037	0.000	0.000	0.000	0.000
608	A	717	ASN	0	-0.083	-0.054	53.958	0.001	0.001	0.000	0.000	0.000	0.000
609	A	718	ALA	0	0.039	0.023	53.045	-0.001	-0.001	0.000	0.000	0.000	0.000
610	A	719	SER	0	-0.049	-0.047	49.746	-0.003	-0.003	0.000	0.000	0.000	0.000
611	A	720	VAL	0	-0.076	-0.037	48.653	-0.001	-0.001	0.000	0.000	0.000	0.000
612	A	721	SER	0	-0.035	-0.059	48.815	-0.003	-0.003	0.000	0.000	0.000	0.000
613	A	722	ILE	0	0.020	0.024	45.498	-0.002	-0.002	0.000	0.000	0.000	0.000
614	A	723	ALA	0	0.013	0.012	45.013	-0.004	-0.004	0.000	0.000	0.000	0.000
615	A	724	LEU	0	0.005	-0.007	41.153	-0.001	-0.001	0.000	0.000	0.000	0.000
616	A	725	GLY	0	0.034	0.000	41.567	-0.001	-0.001	0.000	0.000	0.000	0.000
617	A	726	THR	0	-0.011	-0.024	43.106	0.003	0.003	0.000	0.000	0.000	0.000
618	A	727	VAL	0	0.013	0.018	37.765	0.001	0.001	0.000	0.000	0.000	0.000
619	A	728	VAL	0	0.002	0.023	37.901	-0.001	-0.001	0.000	0.000	0.000	0.000
620	A	729	LEU	0	0.011	0.005	38.612	0.001	0.001	0.000	0.000	0.000	0.000
621	A	730	ILE	0	0.010	0.022	38.535	0.004	0.004	0.000	0.000	0.000	0.000
622	A	731	SER	0	0.006	-0.029	34.667	-0.002	-0.002	0.000	0.000	0.000	0.000
623	A	732	ALA	0	-0.014	-0.003	34.623	-0.002	-0.002	0.000	0.000	0.000	0.000
624	A	733	LEU	0	-0.007	-0.002	35.809	0.004	0.004	0.000	0.000	0.000	0.000
625	A	734	PHE	0	-0.045	-0.023	31.861	0.003	0.003	0.000	0.000	0.000	0.000
626	A	735	THR	0	0.003	0.007	30.491	-0.006	-0.006	0.000	0.000	0.000	0.000
627	A	736	GLY	0	-0.004	-0.008	28.693	-0.006	-0.006	0.000	0.000	0.000	0.000
628	A	737	GLU	-1	-0.926	-0.953	29.636	-0.002	-0.002	0.000	0.000	0.000	0.000
629	A	738	VAL	0	-0.011	0.006	32.481	-0.004	-0.004	0.000	0.000	0.000	0.000
630	A	739	LEU	0	-0.003	0.005	36.174	0.001	0.001	0.000	0.000	0.000	0.000
631	A	740	THR	0	-0.004	-0.014	38.497	0.001	0.001	0.000	0.000	0.000	0.000
632	A	741	ASP	-1	-0.803	-0.902	41.310	-0.018	-0.018	0.000	0.000	0.000	0.000
633	A	742	GLU	-1	-0.860	-0.923	43.171	-0.016	-0.016	0.000	0.000	0.000	0.000
634	A	743	VAL	0	-0.015	0.002	38.058	-0.001	-0.001	0.000	0.000	0.000	0.000
635	A	744	LEU	0	0.027	0.010	41.433	-0.003	-0.003	0.000	0.000	0.000	0.000
636	A	745	SER	0	-0.024	-0.014	43.219	-0.002	-0.002	0.000	0.000	0.000	0.000
637	A	746	LYS	1	0.776	0.882	42.728	0.020	0.020	0.000	0.000	0.000	0.000
638	A	747	ILE	0	-0.049	-0.027	39.159	-0.003	-0.003	0.000	0.000	0.000	0.000
639	A	748	ASP	-1	-0.796	-0.892	42.938	-0.032	-0.032	0.000	0.000	0.000	0.000
640	A	749	ARG	1	0.851	0.906	45.971	0.041	0.041	0.000	0.000	0.000	0.000
641	A	750	GLU	-1	-0.885	-0.934	48.566	-0.031	-0.031	0.000	0.000	0.000	0.000
642	A	751	SER	0	-0.044	-0.024	45.748	0.000	0.000	0.000	0.000	0.000	0.000
643	A	752	ARG	1	0.872	0.899	47.864	0.035	0.035	0.000	0.000	0.000	0.000
644	A	753	PHE	0	0.008	-0.001	38.540	-0.002	-0.002	0.000	0.000	0.000	0.000
645	A	754	LEU	0	-0.003	0.007	42.278	-0.004	-0.004	0.000	0.000	0.000	0.000
646	A	755	GLN	0	-0.021	-0.017	44.656	-0.002	-0.002	0.000	0.000	0.000	0.000
647	A	756	LEU	0	-0.031	-0.001	45.585	-0.001	-0.001	0.000	0.000	0.000	0.000
648	A	757	MET	0	-0.026	0.031	40.953	-0.004	-0.004	0.000	0.000	0.000	0.000
649	A	758	GLY	0	0.017	0.018	43.823	-0.003	-0.003	0.000	0.000	0.000	0.000
650	A	759	LEU	0	0.025	0.010	46.489	-0.001	-0.001	0.000	0.000	0.000	0.000
651	A	760	THR	0	-0.057	-0.054	44.415	-0.002	-0.002	0.000	0.000	0.000	0.000
652	A	761	GLY	0	0.020	0.002	44.170	-0.003	-0.003	0.000	0.000	0.000	0.000
653	A	762	ARG	1	0.880	0.923	44.885	0.050	0.050	0.000	0.000	0.000	0.000
654	A	763	LEU	0	-0.027	-0.009	48.399	0.000	0.000	0.000	0.000	0.000	0.000
655	A	764	VAL	0	-0.001	0.007	43.646	0.000	0.000	0.000	0.000	0.000	0.000
656	A	765	ASN	0	0.003	0.004	46.257	-0.001	-0.001	0.000	0.000	0.000	0.000
657	A	766	ASP	-1	-0.714	-0.825	47.564	-0.052	-0.052	0.000	0.000	0.000	0.000
658	A	767	THR	0	-0.065	-0.066	49.655	0.000	0.000	0.000	0.000	0.000	0.000
659	A	768	LYS	1	0.770	0.902	44.366	0.082	0.082	0.000	0.000	0.000	0.000
660	A	769	THR	0	-0.048	-0.062	48.229	-0.001	-0.001	0.000	0.000	0.000	0.000
661	A	770	TYR	0	-0.018	-0.024	50.978	0.001	0.001	0.000	0.000	0.000	0.000
662	A	771	GLN	0	-0.015	-0.004	53.112	0.004	0.004	0.000	0.000	0.000	0.000
663	A	772	ALA	0	0.002	0.005	53.243	0.001	0.001	0.000	0.000	0.000	0.000
664	A	773	GLU	-1	-0.746	-0.865	52.340	-0.059	-0.059	0.000	0.000	0.000	0.000
665	A	774	ARG	1	0.785	0.898	56.080	0.052	0.052	0.000	0.000	0.000	0.000
666	A	775	GLY	0	-0.077	-0.037	58.650	0.002	0.002	0.000	0.000	0.000	0.000
667	A	776	GLN	0	-0.091	-0.044	53.349	0.000	0.000	0.000	0.000	0.000	0.000
668	A	777	GLY	0	-0.021	-0.015	58.747	0.001	0.001	0.000	0.000	0.000	0.000
669	A	778	GLU	-1	-0.887	-0.922	55.458	-0.048	-0.048	0.000	0.000	0.000	0.000
670	A	779	VAL	0	-0.035	-0.031	59.793	0.000	0.000	0.000	0.000	0.000	0.000
671	A	780	ALA	0	-0.022	-0.019	60.084	0.001	0.001	0.000	0.000	0.000	0.000
672	A	781	SER	0	0.078	0.028	55.356	-0.001	-0.001	0.000	0.000	0.000	0.000
673	A	782	ALA	0	0.012	-0.008	54.519	0.002	0.002	0.000	0.000	0.000	0.000
674	A	783	ILE	0	0.010	0.008	54.244	0.002	0.002	0.000	0.000	0.000	0.000
675	A	784	GLN	0	-0.008	0.024	58.223	0.001	0.001	0.000	0.000	0.000	0.000
676	A	785	CYS	0	0.018	0.011	59.818	0.001	0.001	0.000	0.000	0.000	0.000
677	A	786	TYR	0	-0.024	-0.015	59.585	0.002	0.002	0.000	0.000	0.000	0.000
678	A	787	MET	0	0.002	-0.003	61.637	0.001	0.001	0.000	0.000	0.000	0.000
679	A	788	LYS	1	0.798	0.908	64.117	0.033	0.033	0.000	0.000	0.000	0.000
680	A	789	ASP	-1	-0.791	-0.892	64.203	-0.030	-0.030	0.000	0.000	0.000	0.000
681	A	790	HIS	1	0.752	0.879	63.400	0.034	0.034	0.000	0.000	0.000	0.000
682	A	791	PRO	0	0.049	0.042	67.116	-0.001	-0.001	0.000	0.000	0.000	0.000
683	A	792	LYS	1	0.856	0.913	68.823	0.028	0.028	0.000	0.000	0.000	0.000
684	A	793	ILE	0	0.000	-0.001	63.686	0.001	0.001	0.000	0.000	0.000	0.000
685	A	794	SER	0	-0.022	-0.012	63.518	0.000	0.000	0.000	0.000	0.000	0.000
686	A	795	GLU	-1	-0.832	-0.920	59.727	-0.047	-0.047	0.000	0.000	0.000	0.000
687	A	796	GLU	-1	-0.794	-0.893	58.993	-0.042	-0.042	0.000	0.000	0.000	0.000
688	A	797	GLU	-1	-0.871	-0.913	58.578	-0.040	-0.040	0.000	0.000	0.000	0.000
689	A	798	ALA	0	-0.045	-0.024	59.531	0.000	0.000	0.000	0.000	0.000	0.000
690	A	799	LEU	0	0.003	0.003	53.509	0.000	0.000	0.000	0.000	0.000	0.000
691	A	800	GLN	0	-0.037	-0.026	54.887	-0.003	-0.003	0.000	0.000	0.000	0.000
692	A	801	HIS	0	0.018	0.016	55.063	0.001	0.001	0.000	0.000	0.000	0.000
693	A	802	VAL	0	-0.034	-0.022	52.622	0.000	0.000	0.000	0.000	0.000	0.000
694	A	803	TYR	0	0.031	-0.005	49.728	0.000	0.000	0.000	0.000	0.000	0.000
695	A	804	SER	0	0.000	0.013	50.609	-0.001	-0.001	0.000	0.000	0.000	0.000
696	A	805	VAL	0	-0.027	-0.013	51.876	0.000	0.000	0.000	0.000	0.000	0.000
697	A	806	MET	0	0.017	0.050	46.129	-0.001	-0.001	0.000	0.000	0.000	0.000
698	A	807	GLU	-1	-0.868	-0.950	45.733	-0.064	-0.064	0.000	0.000	0.000	0.000
699	A	808	ASN	0	-0.044	-0.032	47.371	0.001	0.001	0.000	0.000	0.000	0.000
700	A	809	ALA	0	-0.002	0.006	48.298	0.001	0.001	0.000	0.000	0.000	0.000
701	A	810	LEU	0	0.012	-0.002	42.154	-0.001	-0.001	0.000	0.000	0.000	0.000
702	A	811	GLU	-1	-0.830	-0.882	43.452	-0.049	-0.049	0.000	0.000	0.000	0.000
703	A	812	GLU	-1	-0.792	-0.872	45.121	-0.036	-0.036	0.000	0.000	0.000	0.000
704	A	813	LEU	0	0.000	-0.008	40.931	0.001	0.001	0.000	0.000	0.000	0.000
705	A	814	ASN	0	-0.012	-0.012	40.190	-0.005	-0.005	0.000	0.000	0.000	0.000
706	A	815	ARG	1	0.794	0.883	40.813	0.036	0.036	0.000	0.000	0.000	0.000
707	A	816	GLU	-1	-0.853	-0.906	42.609	-0.034	-0.034	0.000	0.000	0.000	0.000
708	A	817	PHE	0	0.002	0.003	33.115	0.002	0.002	0.000	0.000	0.000	0.000
709	A	818	VAL	0	-0.002	0.011	37.277	0.000	0.000	0.000	0.000	0.000	0.000
710	A	819	ASN	0	-0.029	-0.023	38.600	0.002	0.002	0.000	0.000	0.000	0.000
711	A	820	ASN	0	-0.050	-0.012	41.043	0.007	0.007	0.000	0.000	0.000	0.000
712	A	821	LYS	1	0.923	0.955	39.303	0.013	0.013	0.000	0.000	0.000	0.000
713	A	822	ILE	0	0.029	0.018	37.458	0.003	0.003	0.000	0.000	0.000	0.000
714	A	823	PRO	0	-0.001	-0.007	33.492	-0.002	-0.002	0.000	0.000	0.000	0.000
715	A	824	ASP	-1	-0.821	-0.923	29.186	-0.079	-0.079	0.000	0.000	0.000	0.000
716	A	825	ILE	0	0.020	0.021	29.049	-0.003	-0.003	0.000	0.000	0.000	0.000
717	A	826	TYR	0	0.024	0.008	31.605	-0.004	-0.004	0.000	0.000	0.000	0.000
718	A	827	LYS	1	0.824	0.915	35.040	0.043	0.043	0.000	0.000	0.000	0.000
719	A	828	ARG	1	0.793	0.866	26.156	0.108	0.108	0.000	0.000	0.000	0.000
720	A	829	LEU	0	0.002	-0.003	33.158	-0.003	-0.003	0.000	0.000	0.000	0.000
721	A	830	VAL	0	0.005	0.022	35.033	-0.002	-0.002	0.000	0.000	0.000	0.000
722	A	831	PHE	0	0.006	-0.004	35.202	-0.001	-0.001	0.000	0.000	0.000	0.000
723	A	832	GLU	-1	-0.792	-0.907	31.745	-0.109	-0.109	0.000	0.000	0.000	0.000
724	A	833	THR	0	0.009	0.005	34.925	-0.006	-0.006	0.000	0.000	0.000	0.000
725	A	834	ALA	0	0.015	0.016	37.360	0.000	0.000	0.000	0.000	0.000	0.000
726	A	835	ARG	1	0.775	0.888	32.702	0.102	0.102	0.000	0.000	0.000	0.000
727	A	836	ILE	0	-0.001	-0.005	33.191	-0.003	-0.003	0.000	0.000	0.000	0.000
728	A	837	MET	0	-0.027	0.012	36.882	-0.003	-0.003	0.000	0.000	0.000	0.000
729	A	838	GLN	0	-0.023	-0.051	39.686	0.000	0.000	0.000	0.000	0.000	0.000
730	A	839	LEU	0	-0.014	0.003	34.303	0.000	0.000	0.000	0.000	0.000	0.000
731	A	840	PHE	0	-0.025	-0.033	35.563	-0.001	-0.001	0.000	0.000	0.000	0.000
732	A	841	TYR	0	0.019	0.011	39.883	0.000	0.000	0.000	0.000	0.000	0.000
733	A	842	MET	0	-0.048	0.006	39.568	0.002	0.002	0.000	0.000	0.000	0.000
734	A	843	GLN	0	0.003	0.005	42.894	0.001	0.001	0.000	0.000	0.000	0.000
735	A	844	GLY	0	0.007	0.007	44.236	-0.004	-0.004	0.000	0.000	0.000	0.000
736	A	845	ASP	-1	-0.841	-0.924	44.914	-0.083	-0.083	0.000	0.000	0.000	0.000
737	A	846	GLY	0	-0.020	-0.006	47.248	0.003	0.003	0.000	0.000	0.000	0.000
738	A	847	LEU	0	-0.017	0.009	40.493	0.001	0.001	0.000	0.000	0.000	0.000
739	A	848	THR	0	-0.015	-0.029	44.299	-0.002	-0.002	0.000	0.000	0.000	0.000
740	A	849	LEU	0	-0.026	-0.015	40.916	0.002	0.002	0.000	0.000	0.000	0.000
741	A	850	SER	0	-0.061	-0.036	43.921	-0.002	-0.002	0.000	0.000	0.000	0.000
742	A	851	HIS	0	0.059	0.026	42.327	-0.004	-0.004	0.000	0.000	0.000	0.000
743	A	852	ASP	-1	-0.818	-0.906	41.023	-0.100	-0.100	0.000	0.000	0.000	0.000
744	A	853	MET	0	-0.058	-0.028	38.547	-0.010	-0.010	0.000	0.000	0.000	0.000
745	A	854	GLU	-1	-0.722	-0.817	37.344	-0.134	-0.134	0.000	0.000	0.000	0.000
746	A	855	ILE	0	0.061	0.043	35.787	-0.010	-0.010	0.000	0.000	0.000	0.000
747	A	856	LYS	1	0.909	0.956	34.745	0.139	0.139	0.000	0.000	0.000	0.000
748	A	857	GLU	-1	-0.758	-0.869	31.543	-0.203	-0.203	0.000	0.000	0.000	0.000
749	A	858	HIS	0	-0.006	-0.008	31.253	-0.017	-0.017	0.000	0.000	0.000	0.000
750	A	859	VAL	0	0.015	0.001	30.113	-0.014	-0.014	0.000	0.000	0.000	0.000
751	A	860	LYS	1	0.776	0.891	28.554	0.194	0.194	0.000	0.000	0.000	0.000
752	A	861	ASN	0	-0.054	-0.047	26.881	-0.035	-0.035	0.000	0.000	0.000	0.000
753	A	862	CYS	0	0.029	0.015	25.338	-0.020	-0.020	0.000	0.000	0.000	0.000
754	A	863	LEU	0	-0.026	-0.004	24.648	-0.019	-0.019	0.000	0.000	0.000	0.000
755	A	864	PHE	0	-0.050	-0.031	24.910	-0.009	-0.009	0.000	0.000	0.000	0.000
756	A	865	GLN	0	0.020	0.019	24.356	0.004	0.004	0.000	0.000	0.000	0.000
757	A	866	PRO	0	0.040	0.028	18.777	0.007	0.007	0.000	0.000	0.000	0.000
758	A	867	VAL	0	0.004	0.025	17.588	0.033	0.033	0.000	0.000	0.000	0.000
759	A	868	ALA	0	0.018	0.020	17.587	-0.079	-0.079	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:110:ALA)