FMO DATABASE

FMODB ID: MV6MZ

Calculation Name: 3G06-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3G06

Chain ID: A

ChEMBL ID:

UniProt ID: P0CE12

Base Structure: X-ray

Registration Date: 2023-06-21

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

DOI:

IFIE MAP

IFIE Diagram

Modeling method

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

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	605
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-11549776.990161
FMO2-HF: Nuclear repulsion	11316126.197107
FMO2-HF: Total energy	-233650.793054
FMO2-MP2: Total energy	-234335.172318

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:171:ALA)

Summations of interaction energy for fragment #1(A:171: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.
-10.399	-5.757	1.537	-2.593	-3.587	0.018

Interaction energy analysis for fragmet #1(A:171:ALA)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.017 / q_NPA : -0.009

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	173	TRP	0	0.012	-0.018	3.124	-1.094	1.579	0.252	-1.304	-1.621	0.008
4	A	174	SER	0	-0.057	-0.028	2.340	-4.733	-3.082	1.285	-1.221	-1.716	0.010
5	A	175	ALA	0	-0.002	-0.005	3.794	-1.101	-0.886	0.002	-0.063	-0.155	0.000
6	A	176	TRP	0	0.037	0.023	5.808	0.123	0.123	0.000	0.000	0.000	0.000
7	A	177	ARG	1	0.928	0.965	7.401	-1.196	-1.196	0.000	0.000	0.000	0.000
8	A	178	ARG	1	0.881	0.916	4.746	-0.602	-0.549	-0.001	-0.001	-0.051	0.000
9	A	179	ALA	0	0.002	0.027	9.932	-0.120	-0.120	0.000	0.000	0.000	0.000
10	A	180	ALA	0	-0.013	-0.009	11.919	-0.049	-0.049	0.000	0.000	0.000	0.000
11	A	181	PRO	0	0.079	0.065	14.264	-0.033	-0.033	0.000	0.000	0.000	0.000
12	A	182	ALA	0	0.005	-0.006	17.644	0.041	0.041	0.000	0.000	0.000	0.000
13	A	183	GLU	-1	-0.922	-0.970	18.915	0.219	0.219	0.000	0.000	0.000	0.000
14	A	184	GLU	-1	-0.694	-0.797	16.613	0.379	0.379	0.000	0.000	0.000	0.000
15	A	185	SER	0	-0.055	-0.017	14.479	0.121	0.121	0.000	0.000	0.000	0.000
16	A	186	ARG	1	0.953	0.952	14.207	-0.204	-0.204	0.000	0.000	0.000	0.000
17	A	187	GLY	0	0.082	0.057	15.457	0.053	0.053	0.000	0.000	0.000	0.000
18	A	188	ARG	1	0.913	0.956	11.442	-0.487	-0.487	0.000	0.000	0.000	0.000
19	A	189	ALA	0	-0.096	-0.039	10.927	0.248	0.248	0.000	0.000	0.000	0.000
20	A	190	ALA	0	0.041	0.014	11.690	0.105	0.105	0.000	0.000	0.000	0.000
21	A	191	VAL	0	0.043	0.033	11.273	0.014	0.014	0.000	0.000	0.000	0.000
22	A	192	VAL	0	-0.010	-0.025	6.475	0.153	0.153	0.000	0.000	0.000	0.000
23	A	193	GLN	0	-0.060	-0.023	9.235	-0.024	-0.024	0.000	0.000	0.000	0.000
24	A	194	LYS	1	0.934	0.977	11.510	-0.518	-0.518	0.000	0.000	0.000	0.000
25	A	195	MET	0	-0.002	0.025	7.935	-0.168	-0.168	0.000	0.000	0.000	0.000
26	A	196	ARG	1	0.941	0.955	4.437	-2.006	-1.956	-0.001	-0.004	-0.044	0.000
27	A	197	ALA	0	-0.022	0.001	9.572	-0.168	-0.168	0.000	0.000	0.000	0.000
28	A	198	CYS	0	-0.030	-0.001	12.299	-0.079	-0.079	0.000	0.000	0.000	0.000
29	A	199	LEU	0	-0.031	-0.024	7.046	-0.058	-0.058	0.000	0.000	0.000	0.000
30	A	200	ASN	0	-0.041	-0.023	10.021	-0.134	-0.134	0.000	0.000	0.000	0.000
31	A	201	ASN	0	-0.004	0.016	13.125	-0.039	-0.039	0.000	0.000	0.000	0.000
32	A	202	GLY	0	0.048	0.030	15.424	-0.027	-0.027	0.000	0.000	0.000	0.000
33	A	203	ASN	0	-0.027	-0.023	16.811	-0.036	-0.036	0.000	0.000	0.000	0.000
34	A	204	ALA	0	0.033	0.026	16.467	0.029	0.029	0.000	0.000	0.000	0.000
35	A	205	VAL	0	0.042	0.031	18.491	-0.009	-0.009	0.000	0.000	0.000	0.000
36	A	206	LEU	0	0.000	-0.006	12.961	0.049	0.049	0.000	0.000	0.000	0.000
37	A	207	ASN	0	0.054	0.033	16.941	-0.008	-0.008	0.000	0.000	0.000	0.000
38	A	208	VAL	0	-0.057	-0.052	14.835	0.046	0.046	0.000	0.000	0.000	0.000
39	A	209	GLY	0	-0.010	-0.008	16.986	0.036	0.036	0.000	0.000	0.000	0.000
40	A	210	GLU	-1	-0.875	-0.924	19.973	0.209	0.209	0.000	0.000	0.000	0.000
41	A	211	SER	0	-0.076	-0.044	18.004	0.015	0.015	0.000	0.000	0.000	0.000
42	A	212	GLY	0	0.031	0.019	19.649	0.020	0.020	0.000	0.000	0.000	0.000
43	A	213	LEU	0	-0.057	-0.028	15.124	0.023	0.023	0.000	0.000	0.000	0.000
44	A	214	THR	0	0.034	-0.038	17.757	-0.032	-0.032	0.000	0.000	0.000	0.000
45	A	215	THR	0	-0.061	-0.029	14.355	-0.007	-0.007	0.000	0.000	0.000	0.000
46	A	216	LEU	0	0.030	0.006	13.206	0.075	0.075	0.000	0.000	0.000	0.000
47	A	217	PRO	0	-0.056	-0.031	8.160	-0.009	-0.009	0.000	0.000	0.000	0.000
48	A	218	ASP	-1	-0.823	-0.928	9.273	-0.111	-0.111	0.000	0.000	0.000	0.000
49	A	219	CYS	0	-0.103	-0.035	6.908	-0.189	-0.189	0.000	0.000	0.000	0.000
50	A	220	LEU	0	0.065	0.034	8.713	0.328	0.328	0.000	0.000	0.000	0.000
51	A	221	PRO	0	-0.026	-0.031	9.881	-0.100	-0.100	0.000	0.000	0.000	0.000
52	A	222	ALA	0	0.036	0.008	10.725	-0.024	-0.024	0.000	0.000	0.000	0.000
53	A	223	HIS	0	-0.003	0.001	13.010	-0.043	-0.043	0.000	0.000	0.000	0.000
54	A	224	ILE	0	-0.077	-0.027	13.931	0.006	0.006	0.000	0.000	0.000	0.000
55	A	225	THR	0	0.000	-0.012	16.692	-0.023	-0.023	0.000	0.000	0.000	0.000
56	A	226	THR	0	0.028	0.029	20.108	-0.016	-0.016	0.000	0.000	0.000	0.000
57	A	227	LEU	0	-0.025	-0.014	16.010	0.036	0.036	0.000	0.000	0.000	0.000
58	A	228	VAL	0	0.022	0.011	19.427	-0.018	-0.018	0.000	0.000	0.000	0.000
59	A	229	ILE	0	-0.049	-0.046	17.768	0.054	0.054	0.000	0.000	0.000	0.000
60	A	230	PRO	0	0.022	0.010	20.588	-0.023	-0.023	0.000	0.000	0.000	0.000
61	A	231	ASP	-1	-0.819	-0.898	22.755	0.165	0.165	0.000	0.000	0.000	0.000
62	A	232	ASN	0	-0.116	-0.071	20.147	0.050	0.050	0.000	0.000	0.000	0.000
63	A	233	ASN	0	0.009	0.005	21.357	-0.006	-0.006	0.000	0.000	0.000	0.000
64	A	234	LEU	0	-0.024	-0.001	17.135	-0.002	-0.002	0.000	0.000	0.000	0.000
65	A	235	THR	0	0.028	0.014	20.573	-0.024	-0.024	0.000	0.000	0.000	0.000
66	A	236	SER	0	0.017	-0.007	18.245	-0.027	-0.027	0.000	0.000	0.000	0.000
67	A	237	LEU	0	-0.040	-0.013	17.658	0.037	0.037	0.000	0.000	0.000	0.000
68	A	238	PRO	0	0.016	0.019	13.337	-0.036	-0.036	0.000	0.000	0.000	0.000
69	A	239	ALA	0	0.007	-0.002	14.580	-0.010	-0.010	0.000	0.000	0.000	0.000
70	A	240	LEU	0	0.002	-0.003	14.947	0.042	0.042	0.000	0.000	0.000	0.000
71	A	241	PRO	0	-0.020	-0.008	14.461	-0.031	-0.031	0.000	0.000	0.000	0.000
72	A	242	PRO	0	0.019	-0.005	15.657	0.000	0.000	0.000	0.000	0.000	0.000
73	A	243	GLU	-1	-0.936	-0.956	18.199	-0.004	-0.004	0.000	0.000	0.000	0.000
74	A	244	LEU	0	-0.090	-0.042	18.399	0.009	0.009	0.000	0.000	0.000	0.000
75	A	245	ARG	1	0.915	0.964	20.968	-0.062	-0.062	0.000	0.000	0.000	0.000
76	A	246	THR	0	0.047	0.045	23.324	-0.010	-0.010	0.000	0.000	0.000	0.000
77	A	247	LEU	0	-0.031	-0.026	20.635	0.018	0.018	0.000	0.000	0.000	0.000
78	A	248	GLU	-1	-0.902	-0.943	22.996	0.132	0.132	0.000	0.000	0.000	0.000
79	A	249	VAL	0	-0.078	-0.047	22.254	0.025	0.025	0.000	0.000	0.000	0.000
80	A	250	SER	0	0.055	0.031	24.609	-0.018	-0.018	0.000	0.000	0.000	0.000
81	A	251	GLY	0	0.066	0.038	26.137	0.000	0.000	0.000	0.000	0.000	0.000
82	A	252	ASN	0	-0.038	-0.011	22.612	0.032	0.032	0.000	0.000	0.000	0.000
83	A	253	GLN	0	-0.064	-0.052	24.619	-0.007	-0.007	0.000	0.000	0.000	0.000
84	A	254	LEU	0	0.027	0.029	21.411	-0.007	-0.007	0.000	0.000	0.000	0.000
85	A	255	THR	0	0.017	-0.006	25.296	-0.006	-0.006	0.000	0.000	0.000	0.000
86	A	256	SER	0	-0.029	-0.032	24.626	-0.013	-0.013	0.000	0.000	0.000	0.000
87	A	257	LEU	0	0.013	0.006	23.404	0.014	0.014	0.000	0.000	0.000	0.000
88	A	258	PRO	0	0.019	0.021	19.565	-0.015	-0.015	0.000	0.000	0.000	0.000
89	A	259	VAL	0	0.000	-0.016	21.802	0.001	0.001	0.000	0.000	0.000	0.000
90	A	260	LEU	0	0.001	0.005	21.839	0.010	0.010	0.000	0.000	0.000	0.000
91	A	261	PRO	0	-0.001	0.000	20.171	-0.013	-0.013	0.000	0.000	0.000	0.000
92	A	262	PRO	0	0.031	0.005	22.843	0.005	0.005	0.000	0.000	0.000	0.000
93	A	263	GLY	0	-0.016	-0.022	24.826	-0.001	-0.001	0.000	0.000	0.000	0.000
94	A	264	LEU	0	-0.053	-0.015	23.305	0.006	0.006	0.000	0.000	0.000	0.000
95	A	265	LEU	0	-0.005	-0.009	26.197	-0.007	-0.007	0.000	0.000	0.000	0.000
96	A	266	GLU	-1	-0.902	-0.950	27.741	0.080	0.080	0.000	0.000	0.000	0.000
97	A	267	LEU	0	-0.018	-0.011	25.898	0.007	0.007	0.000	0.000	0.000	0.000
98	A	268	SER	0	0.015	0.009	27.160	-0.009	-0.009	0.000	0.000	0.000	0.000
99	A	269	ILE	0	-0.045	-0.026	25.891	0.011	0.011	0.000	0.000	0.000	0.000
100	A	270	PHE	0	0.046	0.042	28.516	-0.010	-0.010	0.000	0.000	0.000	0.000
101	A	271	SER	0	0.029	0.032	29.234	0.007	0.007	0.000	0.000	0.000	0.000
102	A	272	ASN	0	-0.030	-0.033	26.230	0.013	0.013	0.000	0.000	0.000	0.000
103	A	273	PRO	0	-0.047	-0.025	28.315	-0.008	-0.008	0.000	0.000	0.000	0.000
104	A	274	LEU	0	-0.007	0.023	27.644	-0.008	-0.008	0.000	0.000	0.000	0.000
105	A	275	THR	0	0.069	0.020	30.544	-0.002	-0.002	0.000	0.000	0.000	0.000
106	A	276	HIS	0	-0.048	-0.012	30.061	-0.006	-0.006	0.000	0.000	0.000	0.000
107	A	277	LEU	0	0.030	0.011	29.606	0.005	0.005	0.000	0.000	0.000	0.000
108	A	278	PRO	0	0.015	0.015	25.877	-0.007	-0.007	0.000	0.000	0.000	0.000
109	A	279	ALA	0	-0.004	-0.019	28.927	0.002	0.002	0.000	0.000	0.000	0.000
110	A	280	LEU	0	0.022	0.013	28.874	0.004	0.004	0.000	0.000	0.000	0.000
111	A	281	PRO	0	-0.006	0.008	27.111	-0.006	-0.006	0.000	0.000	0.000	0.000
112	A	282	SER	0	0.009	-0.016	30.069	0.004	0.004	0.000	0.000	0.000	0.000
113	A	283	GLY	0	-0.002	0.004	31.629	0.000	0.000	0.000	0.000	0.000	0.000
114	A	284	LEU	0	-0.026	-0.002	29.118	0.004	0.004	0.000	0.000	0.000	0.000
115	A	285	CYS	0	-0.031	-0.025	31.970	-0.004	-0.004	0.000	0.000	0.000	0.000
116	A	286	LYS	1	0.887	0.947	32.146	-0.054	-0.054	0.000	0.000	0.000	0.000
117	A	287	LEU	0	0.023	0.013	31.351	0.003	0.003	0.000	0.000	0.000	0.000
118	A	288	TRP	0	-0.052	-0.025	31.870	-0.002	-0.002	0.000	0.000	0.000	0.000
119	A	289	ILE	0	0.007	-0.012	30.838	0.006	0.006	0.000	0.000	0.000	0.000
120	A	290	PHE	0	0.001	0.014	33.107	-0.004	-0.004	0.000	0.000	0.000	0.000
121	A	291	GLY	0	0.049	0.022	34.022	0.007	0.007	0.000	0.000	0.000	0.000
122	A	292	ASN	0	-0.089	-0.047	31.065	0.012	0.012	0.000	0.000	0.000	0.000
123	A	293	GLN	0	0.018	0.011	33.807	-0.007	-0.007	0.000	0.000	0.000	0.000
124	A	294	LEU	0	-0.077	-0.022	32.327	-0.005	-0.005	0.000	0.000	0.000	0.000
125	A	295	THR	0	0.031	0.005	35.980	-0.003	-0.003	0.000	0.000	0.000	0.000
126	A	296	SER	0	-0.076	-0.032	36.814	-0.004	-0.004	0.000	0.000	0.000	0.000
127	A	297	LEU	0	0.010	-0.005	35.859	0.004	0.004	0.000	0.000	0.000	0.000
128	A	298	PRO	0	0.004	0.015	32.638	-0.004	-0.004	0.000	0.000	0.000	0.000
129	A	299	VAL	0	-0.008	-0.019	35.633	0.001	0.001	0.000	0.000	0.000	0.000
130	A	300	LEU	0	0.018	0.008	35.870	0.002	0.002	0.000	0.000	0.000	0.000
131	A	301	PRO	0	-0.003	0.013	33.686	-0.003	-0.003	0.000	0.000	0.000	0.000
132	A	302	PRO	0	0.020	-0.015	36.644	0.002	0.002	0.000	0.000	0.000	0.000
133	A	303	GLY	0	0.033	0.016	37.894	0.000	0.000	0.000	0.000	0.000	0.000
134	A	304	LEU	0	-0.033	-0.007	34.798	0.003	0.003	0.000	0.000	0.000	0.000
135	A	305	GLN	0	0.054	0.031	37.151	0.002	0.002	0.000	0.000	0.000	0.000
136	A	306	GLU	-1	-0.871	-0.942	36.822	0.054	0.054	0.000	0.000	0.000	0.000
137	A	307	LEU	0	0.007	0.004	36.707	0.001	0.001	0.000	0.000	0.000	0.000
138	A	308	SER	0	-0.002	0.006	36.382	-0.002	-0.002	0.000	0.000	0.000	0.000
139	A	309	VAL	0	0.004	-0.020	36.331	0.003	0.003	0.000	0.000	0.000	0.000
140	A	310	SER	0	0.019	0.013	38.108	-0.003	-0.003	0.000	0.000	0.000	0.000
141	A	311	ASP	-1	-0.843	-0.899	38.481	0.059	0.059	0.000	0.000	0.000	0.000
142	A	312	ASN	0	-0.069	-0.030	35.919	0.006	0.006	0.000	0.000	0.000	0.000
143	A	313	GLN	0	-0.022	-0.009	38.944	-0.004	-0.004	0.000	0.000	0.000	0.000
144	A	314	LEU	0	-0.008	0.008	38.401	-0.003	-0.003	0.000	0.000	0.000	0.000
145	A	315	ALA	0	0.062	0.021	41.965	0.000	0.000	0.000	0.000	0.000	0.000
146	A	316	SER	0	-0.088	-0.052	43.861	-0.002	-0.002	0.000	0.000	0.000	0.000
147	A	317	LEU	0	0.031	0.013	41.654	0.002	0.002	0.000	0.000	0.000	0.000
148	A	318	PRO	0	0.029	0.016	39.562	-0.002	-0.002	0.000	0.000	0.000	0.000
149	A	319	ALA	0	-0.010	-0.017	42.764	0.001	0.001	0.000	0.000	0.000	0.000
150	A	320	LEU	0	0.019	0.007	42.489	0.001	0.001	0.000	0.000	0.000	0.000
151	A	321	PRO	0	-0.036	0.004	39.613	-0.002	-0.002	0.000	0.000	0.000	0.000
152	A	322	SER	0	-0.029	-0.047	42.478	0.001	0.001	0.000	0.000	0.000	0.000
153	A	323	GLU	-1	-0.895	-0.932	41.223	0.019	0.019	0.000	0.000	0.000	0.000
154	A	324	LEU	0	-0.056	-0.009	39.939	0.002	0.002	0.000	0.000	0.000	0.000
155	A	325	CYS	0	-0.027	-0.016	42.028	-0.001	-0.001	0.000	0.000	0.000	0.000
156	A	326	LYS	1	0.924	0.967	40.929	-0.045	-0.045	0.000	0.000	0.000	0.000
157	A	327	LEU	0	0.039	0.023	41.582	0.001	0.001	0.000	0.000	0.000	0.000
158	A	328	TRP	0	-0.075	-0.032	39.603	0.000	0.000	0.000	0.000	0.000	0.000
159	A	329	ALA	0	0.022	0.000	41.089	0.001	0.001	0.000	0.000	0.000	0.000
160	A	330	TYR	0	0.010	0.006	41.789	-0.002	-0.002	0.000	0.000	0.000	0.000
161	A	331	ASN	0	-0.024	-0.029	42.809	0.000	0.000	0.000	0.000	0.000	0.000
162	A	332	ASN	0	-0.051	-0.020	40.998	0.002	0.002	0.000	0.000	0.000	0.000
163	A	333	GLN	0	0.018	0.001	43.209	-0.002	-0.002	0.000	0.000	0.000	0.000
164	A	334	LEU	0	-0.038	0.005	44.330	-0.003	-0.003	0.000	0.000	0.000	0.000
165	A	335	THR	0	0.034	-0.005	48.039	0.000	0.000	0.000	0.000	0.000	0.000
166	A	336	SER	0	-0.054	-0.030	50.363	-0.001	-0.001	0.000	0.000	0.000	0.000
167	A	337	LEU	0	0.026	0.010	47.445	0.001	0.001	0.000	0.000	0.000	0.000
168	A	338	PRO	0	0.024	0.025	45.758	-0.002	-0.002	0.000	0.000	0.000	0.000
169	A	339	MET	0	-0.016	-0.029	49.082	0.001	0.001	0.000	0.000	0.000	0.000
170	A	340	LEU	0	0.006	-0.003	48.341	0.001	0.001	0.000	0.000	0.000	0.000
171	A	341	PRO	0	-0.008	0.017	45.239	-0.001	-0.001	0.000	0.000	0.000	0.000
172	A	342	SER	0	0.013	-0.009	48.267	0.001	0.001	0.000	0.000	0.000	0.000
173	A	343	GLY	0	0.048	0.027	47.987	0.000	0.000	0.000	0.000	0.000	0.000
174	A	344	LEU	0	-0.060	-0.019	45.246	0.002	0.002	0.000	0.000	0.000	0.000
175	A	345	GLN	0	0.005	-0.004	46.114	0.000	0.000	0.000	0.000	0.000	0.000
176	A	346	GLU	-1	-0.852	-0.925	45.145	0.042	0.042	0.000	0.000	0.000	0.000
177	A	347	LEU	0	0.019	0.013	46.202	0.000	0.000	0.000	0.000	0.000	0.000
178	A	348	SER	0	-0.043	-0.008	45.224	-0.001	-0.001	0.000	0.000	0.000	0.000
179	A	349	VAL	0	0.037	-0.009	45.612	0.002	0.002	0.000	0.000	0.000	0.000
180	A	350	SER	0	0.017	0.004	47.713	-0.002	-0.002	0.000	0.000	0.000	0.000
181	A	351	ASP	-1	-0.850	-0.907	47.657	0.039	0.039	0.000	0.000	0.000	0.000
182	A	352	ASN	0	-0.015	-0.001	46.191	0.001	0.001	0.000	0.000	0.000	0.000
183	A	353	GLN	0	-0.087	-0.056	49.485	0.000	0.000	0.000	0.000	0.000	0.000
184	A	354	LEU	0	-0.019	0.004	49.758	-0.002	-0.002	0.000	0.000	0.000	0.000
185	A	355	ALA	0	0.019	0.001	53.431	0.000	0.000	0.000	0.000	0.000	0.000
186	A	356	SER	0	-0.075	-0.049	55.660	-0.001	-0.001	0.000	0.000	0.000	0.000
187	A	357	LEU	0	0.034	0.015	52.758	0.001	0.001	0.000	0.000	0.000	0.000
188	A	358	PRO	0	0.018	0.023	52.173	-0.001	-0.001	0.000	0.000	0.000	0.000
189	A	359	THR	0	-0.012	-0.028	55.234	0.001	0.001	0.000	0.000	0.000	0.000
190	A	360	LEU	0	-0.001	0.006	53.968	0.001	0.001	0.000	0.000	0.000	0.000
191	A	361	PRO	0	-0.009	0.005	50.689	-0.001	-0.001	0.000	0.000	0.000	0.000
192	A	362	SER	0	-0.035	-0.040	53.703	0.001	0.001	0.000	0.000	0.000	0.000
193	A	363	GLU	-1	-0.877	-0.927	50.921	0.021	0.021	0.000	0.000	0.000	0.000
194	A	364	LEU	0	-0.080	-0.021	49.879	0.002	0.002	0.000	0.000	0.000	0.000
195	A	365	TYR	0	-0.033	-0.032	46.605	-0.001	-0.001	0.000	0.000	0.000	0.000
196	A	366	LYS	1	0.893	0.960	46.354	-0.041	-0.041	0.000	0.000	0.000	0.000
197	A	367	LEU	0	0.012	0.003	50.579	0.000	0.000	0.000	0.000	0.000	0.000
198	A	368	TRP	0	-0.027	-0.013	47.254	0.001	0.001	0.000	0.000	0.000	0.000
199	A	369	ALA	0	0.016	-0.017	50.273	0.000	0.000	0.000	0.000	0.000	0.000
200	A	370	TYR	0	0.015	0.028	48.317	-0.002	-0.002	0.000	0.000	0.000	0.000
201	A	371	ASN	0	-0.016	-0.013	52.094	0.000	0.000	0.000	0.000	0.000	0.000
202	A	372	ASN	0	-0.001	0.001	51.105	0.000	0.000	0.000	0.000	0.000	0.000
203	A	373	ARG	1	0.853	0.922	54.484	-0.023	-0.023	0.000	0.000	0.000	0.000
204	A	374	LEU	0	0.035	0.043	55.311	-0.001	-0.001	0.000	0.000	0.000	0.000
205	A	375	THR	0	0.034	0.001	58.889	0.000	0.000	0.000	0.000	0.000	0.000
206	A	376	SER	0	-0.011	-0.006	61.689	-0.001	-0.001	0.000	0.000	0.000	0.000
207	A	377	LEU	0	-0.003	-0.004	58.128	0.001	0.001	0.000	0.000	0.000	0.000
208	A	378	PRO	0	0.023	0.023	57.150	-0.001	-0.001	0.000	0.000	0.000	0.000
209	A	379	ALA	0	-0.003	-0.012	60.502	0.000	0.000	0.000	0.000	0.000	0.000
210	A	380	LEU	0	0.017	-0.006	58.616	0.001	0.001	0.000	0.000	0.000	0.000
211	A	381	PRO	0	-0.010	0.011	55.597	-0.001	-0.001	0.000	0.000	0.000	0.000
212	A	382	SER	0	0.027	-0.007	58.451	0.000	0.000	0.000	0.000	0.000	0.000
213	A	383	GLY	0	0.066	0.050	56.982	0.000	0.000	0.000	0.000	0.000	0.000
214	A	384	LEU	0	-0.070	-0.021	54.604	0.001	0.001	0.000	0.000	0.000	0.000
215	A	385	LYS	1	0.941	0.964	53.337	-0.029	-0.029	0.000	0.000	0.000	0.000
216	A	386	GLU	-1	-0.874	-0.937	51.892	0.036	0.036	0.000	0.000	0.000	0.000
217	A	387	LEU	0	0.019	0.003	54.720	0.000	0.000	0.000	0.000	0.000	0.000
218	A	388	ILE	0	-0.010	0.005	52.446	-0.001	-0.001	0.000	0.000	0.000	0.000
219	A	389	VAL	0	0.008	-0.005	54.288	0.001	0.001	0.000	0.000	0.000	0.000
220	A	390	SER	0	0.046	0.043	56.220	-0.001	-0.001	0.000	0.000	0.000	0.000
221	A	391	GLY	0	0.034	0.023	56.633	0.001	0.001	0.000	0.000	0.000	0.000
222	A	392	ASN	0	-0.035	-0.016	55.723	0.000	0.000	0.000	0.000	0.000	0.000
223	A	393	ARG	1	0.890	0.934	59.109	-0.020	-0.020	0.000	0.000	0.000	0.000
224	A	394	LEU	0	-0.017	0.003	60.145	-0.001	-0.001	0.000	0.000	0.000	0.000
225	A	395	THR	0	-0.017	-0.021	63.696	0.000	0.000	0.000	0.000	0.000	0.000
226	A	396	SER	0	-0.040	-0.013	66.017	0.000	0.000	0.000	0.000	0.000	0.000
227	A	397	LEU	0	0.029	0.003	62.468	0.001	0.001	0.000	0.000	0.000	0.000
228	A	398	PRO	0	-0.006	0.017	62.929	-0.001	-0.001	0.000	0.000	0.000	0.000
229	A	399	VAL	0	0.011	-0.013	65.770	0.000	0.000	0.000	0.000	0.000	0.000
230	A	400	LEU	0	0.002	0.001	62.957	0.000	0.000	0.000	0.000	0.000	0.000
231	A	401	PRO	0	0.001	0.015	60.247	-0.001	-0.001	0.000	0.000	0.000	0.000
232	A	402	SER	0	0.043	0.000	63.268	0.000	0.000	0.000	0.000	0.000	0.000
233	A	403	GLU	-1	-0.990	-0.996	58.978	0.023	0.023	0.000	0.000	0.000	0.000
234	A	404	LEU	0	-0.055	-0.013	58.358	0.001	0.001	0.000	0.000	0.000	0.000
235	A	405	LYS	1	0.946	0.975	55.764	-0.030	-0.030	0.000	0.000	0.000	0.000
236	A	406	GLU	-1	-0.822	-0.883	55.356	0.031	0.031	0.000	0.000	0.000	0.000
237	A	407	LEU	0	-0.003	0.003	58.412	0.000	0.000	0.000	0.000	0.000	0.000
238	A	408	MET	0	0.011	0.015	56.511	-0.001	-0.001	0.000	0.000	0.000	0.000
239	A	409	VAL	0	0.022	-0.012	58.580	0.000	0.000	0.000	0.000	0.000	0.000
240	A	410	SER	0	-0.013	0.009	60.257	-0.001	-0.001	0.000	0.000	0.000	0.000
241	A	411	GLY	0	0.021	0.010	60.915	0.001	0.001	0.000	0.000	0.000	0.000
242	A	412	ASN	0	-0.059	-0.036	60.224	0.000	0.000	0.000	0.000	0.000	0.000
243	A	413	ARG	1	0.912	0.958	63.787	-0.017	-0.017	0.000	0.000	0.000	0.000
244	A	414	LEU	0	0.020	0.020	64.931	-0.001	-0.001	0.000	0.000	0.000	0.000
245	A	415	THR	0	0.019	-0.004	68.443	0.000	0.000	0.000	0.000	0.000	0.000
246	A	416	SER	0	-0.074	-0.048	71.153	0.000	0.000	0.000	0.000	0.000	0.000
247	A	417	LEU	0	0.048	0.023	67.237	0.000	0.000	0.000	0.000	0.000	0.000
248	A	418	PRO	0	-0.001	0.003	66.744	-0.001	-0.001	0.000	0.000	0.000	0.000
249	A	419	MET	0	-0.012	-0.003	69.957	0.000	0.000	0.000	0.000	0.000	0.000
250	A	420	LEU	0	-0.012	-0.013	66.815	0.000	0.000	0.000	0.000	0.000	0.000
251	A	421	PRO	0	0.010	0.002	64.131	0.000	0.000	0.000	0.000	0.000	0.000
252	A	422	SER	0	0.035	0.007	66.486	0.001	0.001	0.000	0.000	0.000	0.000
253	A	423	GLY	0	0.006	0.014	64.026	0.000	0.000	0.000	0.000	0.000	0.000
254	A	424	LEU	0	-0.040	-0.011	61.823	0.001	0.001	0.000	0.000	0.000	0.000
255	A	425	LEU	0	-0.005	0.008	58.648	0.000	0.000	0.000	0.000	0.000	0.000
256	A	426	SER	0	0.004	-0.014	58.529	0.000	0.000	0.000	0.000	0.000	0.000
257	A	427	LEU	0	-0.026	-0.002	61.503	-0.001	-0.001	0.000	0.000	0.000	0.000
258	A	428	SER	0	-0.017	-0.009	60.497	0.000	0.000	0.000	0.000	0.000	0.000
259	A	429	VAL	0	0.019	-0.013	62.697	0.000	0.000	0.000	0.000	0.000	0.000
260	A	430	TYR	0	0.043	0.027	59.712	-0.001	-0.001	0.000	0.000	0.000	0.000
261	A	431	ARG	1	0.897	0.954	63.862	-0.023	-0.023	0.000	0.000	0.000	0.000
262	A	432	ASN	0	-0.022	0.001	64.525	0.000	0.000	0.000	0.000	0.000	0.000
263	A	433	GLN	0	-0.025	-0.031	68.046	0.000	0.000	0.000	0.000	0.000	0.000
264	A	434	LEU	0	-0.010	0.020	69.023	-0.001	-0.001	0.000	0.000	0.000	0.000
265	A	435	THR	0	0.034	0.008	72.812	0.000	0.000	0.000	0.000	0.000	0.000
266	A	436	ARG	1	0.872	0.937	75.611	-0.014	-0.014	0.000	0.000	0.000	0.000
267	A	437	LEU	0	0.039	0.013	72.289	0.000	0.000	0.000	0.000	0.000	0.000
268	A	438	PRO	0	-0.003	0.009	71.151	-0.001	-0.001	0.000	0.000	0.000	0.000
269	A	439	GLU	-1	-0.878	-0.939	74.448	0.015	0.015	0.000	0.000	0.000	0.000
270	A	440	SER	0	0.013	-0.003	71.748	0.000	0.000	0.000	0.000	0.000	0.000
271	A	441	LEU	0	-0.018	-0.010	70.116	0.001	0.001	0.000	0.000	0.000	0.000
272	A	442	ILE	0	0.000	-0.015	71.619	0.001	0.001	0.000	0.000	0.000	0.000
273	A	443	HIS	0	-0.032	-0.008	73.175	0.000	0.000	0.000	0.000	0.000	0.000
274	A	444	LEU	0	-0.063	-0.013	67.152	0.000	0.000	0.000	0.000	0.000	0.000
275	A	445	SER	0	0.019	0.016	66.015	0.000	0.000	0.000	0.000	0.000	0.000
276	A	446	SER	0	0.040	-0.006	68.127	0.000	0.000	0.000	0.000	0.000	0.000
277	A	447	GLU	-1	-0.957	-0.967	63.614	0.026	0.026	0.000	0.000	0.000	0.000
278	A	448	THR	0	-0.104	-0.057	63.800	0.001	0.001	0.000	0.000	0.000	0.000
279	A	449	THR	0	-0.015	-0.006	61.492	0.000	0.000	0.000	0.000	0.000	0.000
280	A	450	VAL	0	0.035	0.013	64.112	0.000	0.000	0.000	0.000	0.000	0.000
281	A	451	ASN	0	-0.024	-0.003	63.417	-0.001	-0.001	0.000	0.000	0.000	0.000
282	A	452	LEU	0	0.011	-0.007	66.314	0.000	0.000	0.000	0.000	0.000	0.000
283	A	453	GLU	-1	-0.855	-0.915	66.385	0.024	0.024	0.000	0.000	0.000	0.000
284	A	454	GLY	0	-0.003	0.002	68.323	0.000	0.000	0.000	0.000	0.000	0.000
285	A	455	ASN	0	0.021	-0.004	68.522	-0.001	-0.001	0.000	0.000	0.000	0.000
286	A	456	PRO	0	-0.024	0.009	72.026	0.000	0.000	0.000	0.000	0.000	0.000
287	A	457	LEU	0	-0.006	-0.005	73.432	-0.001	-0.001	0.000	0.000	0.000	0.000
288	A	458	SER	0	-0.013	-0.007	76.873	0.000	0.000	0.000	0.000	0.000	0.000
289	A	459	GLU	-1	-0.858	-0.939	80.543	0.014	0.014	0.000	0.000	0.000	0.000
290	A	460	ARG	1	0.786	0.874	83.132	-0.014	-0.014	0.000	0.000	0.000	0.000
291	A	461	THR	0	-0.004	-0.004	77.069	0.000	0.000	0.000	0.000	0.000	0.000
292	A	462	LEU	0	0.100	0.040	76.402	0.000	0.000	0.000	0.000	0.000	0.000
293	A	463	GLN	0	-0.073	-0.003	79.797	0.000	0.000	0.000	0.000	0.000	0.000
294	A	464	ALA	0	0.006	-0.001	81.302	0.000	0.000	0.000	0.000	0.000	0.000
295	A	465	LEU	0	0.041	0.011	74.920	0.000	0.000	0.000	0.000	0.000	0.000
296	A	466	ARG	1	0.959	0.992	79.038	-0.016	-0.016	0.000	0.000	0.000	0.000
297	A	467	GLU	-1	-0.863	-0.936	80.676	0.014	0.014	0.000	0.000	0.000	0.000
298	A	468	ILE	0	-0.020	-0.006	78.158	0.000	0.000	0.000	0.000	0.000	0.000
299	A	469	THR	0	-0.029	-0.035	75.436	0.000	0.000	0.000	0.000	0.000	0.000
300	A	470	SER	0	-0.030	-0.009	78.136	0.000	0.000	0.000	0.000	0.000	0.000
301	A	471	ALA	0	-0.037	0.011	80.988	0.000	0.000	0.000	0.000	0.000	0.000
302	A	472	PRO	0	0.014	-0.007	81.011	0.001	0.001	0.000	0.000	0.000	0.000
303	A	473	GLY	0	-0.030	-0.027	79.990	0.000	0.000	0.000	0.000	0.000	0.000
304	A	474	TYR	0	-0.056	-0.017	73.055	0.000	0.000	0.000	0.000	0.000	0.000
305	A	475	SER	0	-0.018	-0.022	74.356	0.000	0.000	0.000	0.000	0.000	0.000
306	A	476	GLY	0	0.057	0.039	72.289	0.000	0.000	0.000	0.000	0.000	0.000
307	A	477	PRO	0	-0.027	0.003	68.380	0.000	0.000	0.000	0.000	0.000	0.000
308	A	478	ILE	0	0.049	0.025	68.207	-0.001	-0.001	0.000	0.000	0.000	0.000
309	A	479	ILE	0	-0.057	-0.038	68.632	0.000	0.000	0.000	0.000	0.000	0.000
310	A	480	ARG	1	0.895	0.953	63.305	-0.027	-0.027	0.000	0.000	0.000	0.000
311	A	481	PHE	0	-0.031	-0.034	69.542	0.000	0.000	0.000	0.000	0.000	0.000
312	A	482	ASP	-1	-0.734	-0.871	70.330	0.022	0.022	0.000	0.000	0.000	0.000
313	A	483	MET	0	0.011	-0.002	72.998	-0.001	-0.001	0.000	0.000	0.000	0.000
314	A	484	ALA	0	-0.091	-0.026	71.378	-0.001	-0.001	0.000	0.000	0.000	0.000
315	A	485	GLY	0	0.026	0.018	73.438	0.000	0.000	0.000	0.000	0.000	0.000
316	A	486	ALA	0	-0.019	-0.017	71.382	0.001	0.001	0.000	0.000	0.000	0.000
317	A	487	SER	0	-0.020	-0.018	67.827	0.000	0.000	0.000	0.000	0.000	0.000
318	A	488	ALA	0	0.021	0.022	68.983	-0.001	-0.001	0.000	0.000	0.000	0.000
319	A	489	PRO	0	-0.021	-0.002	68.788	0.000	0.000	0.000	0.000	0.000	0.000
320	A	490	ARG	1	0.917	0.919	67.739	-0.016	-0.016	0.000	0.000	0.000	0.000
321	A	491	GLU	-1	-0.922	-0.967	68.760	0.018	0.018	0.000	0.000	0.000	0.000
322	A	492	THR	0	0.009	0.035	65.105	0.000	0.000	0.000	0.000	0.000	0.000
323	A	493	ARG	1	0.771	0.857	67.894	-0.017	-0.017	0.000	0.000	0.000	0.000
324	A	494	ALA	0	0.067	0.028	67.920	0.001	0.001	0.000	0.000	0.000	0.000
325	A	495	LEU	0	0.077	0.048	66.443	-0.001	-0.001	0.000	0.000	0.000	0.000
326	A	496	HIS	0	0.019	0.004	69.083	0.000	0.000	0.000	0.000	0.000	0.000
327	A	497	LEU	0	-0.094	-0.047	71.795	-0.001	-0.001	0.000	0.000	0.000	0.000
328	A	498	ALA	0	0.069	0.048	71.481	0.000	0.000	0.000	0.000	0.000	0.000
329	A	499	ALA	0	-0.001	-0.011	72.289	0.000	0.000	0.000	0.000	0.000	0.000
330	A	500	ALA	0	-0.032	-0.026	74.214	0.000	0.000	0.000	0.000	0.000	0.000
331	A	501	ASP	-1	-0.850	-0.880	77.165	0.015	0.015	0.000	0.000	0.000	0.000
332	A	502	TRP	0	-0.069	-0.044	75.945	-0.001	-0.001	0.000	0.000	0.000	0.000
333	A	503	LEU	0	-0.042	-0.018	75.039	0.000	0.000	0.000	0.000	0.000	0.000
334	A	504	VAL	0	-0.019	-0.004	79.410	-0.001	-0.001	0.000	0.000	0.000	0.000
335	A	505	PRO	0	-0.026	-0.010	82.186	0.000	0.000	0.000	0.000	0.000	0.000
336	A	514	ALA	0	0.030	-0.008	74.727	0.000	0.000	0.000	0.000	0.000	0.000
337	A	515	ASP	-1	-0.880	-0.932	73.286	0.016	0.016	0.000	0.000	0.000	0.000
338	A	516	ARG	1	0.878	0.925	69.801	-0.020	-0.020	0.000	0.000	0.000	0.000
339	A	517	TRP	0	0.026	0.008	69.105	0.001	0.001	0.000	0.000	0.000	0.000
340	A	518	HIS	0	0.017	0.018	68.532	0.001	0.001	0.000	0.000	0.000	0.000
341	A	519	MET	0	-0.044	-0.025	63.846	0.000	0.000	0.000	0.000	0.000	0.000
342	A	520	PHE	0	0.007	-0.003	64.205	0.001	0.001	0.000	0.000	0.000	0.000
343	A	521	GLY	0	-0.001	0.011	64.133	0.001	0.001	0.000	0.000	0.000	0.000
344	A	522	GLN	0	-0.071	-0.036	60.222	0.000	0.000	0.000	0.000	0.000	0.000
345	A	523	GLU	-1	-0.827	-0.891	59.504	0.027	0.027	0.000	0.000	0.000	0.000
346	A	524	ASP	-1	-0.869	-0.953	55.551	0.034	0.034	0.000	0.000	0.000	0.000
347	A	525	ASN	0	-0.039	-0.019	57.665	-0.001	-0.001	0.000	0.000	0.000	0.000
348	A	526	ALA	0	0.035	0.031	60.516	-0.001	-0.001	0.000	0.000	0.000	0.000
349	A	527	ASP	-1	-0.888	-0.947	61.820	0.023	0.023	0.000	0.000	0.000	0.000
350	A	528	ALA	0	-0.024	-0.003	62.112	-0.001	-0.001	0.000	0.000	0.000	0.000
351	A	529	PHE	0	0.053	0.003	64.175	-0.001	-0.001	0.000	0.000	0.000	0.000
352	A	530	SER	0	-0.035	-0.027	66.679	-0.001	-0.001	0.000	0.000	0.000	0.000
353	A	531	LEU	0	0.008	-0.002	66.938	-0.001	-0.001	0.000	0.000	0.000	0.000
354	A	532	PHE	0	-0.031	-0.024	68.425	-0.001	-0.001	0.000	0.000	0.000	0.000
355	A	533	LEU	0	0.011	-0.005	70.123	-0.001	-0.001	0.000	0.000	0.000	0.000
356	A	534	ASP	-1	-0.798	-0.873	72.450	0.017	0.017	0.000	0.000	0.000	0.000
357	A	535	ARG	1	0.884	0.937	69.857	-0.020	-0.020	0.000	0.000	0.000	0.000
358	A	536	LEU	0	0.004	0.008	73.911	0.000	0.000	0.000	0.000	0.000	0.000
359	A	537	SER	0	-0.096	-0.036	76.207	-0.001	-0.001	0.000	0.000	0.000	0.000
360	A	538	GLU	-1	-0.959	-0.976	76.663	0.016	0.016	0.000	0.000	0.000	0.000
361	A	539	THR	0	-0.023	-0.025	76.993	0.000	0.000	0.000	0.000	0.000	0.000
362	A	540	GLU	-1	-0.841	-0.931	80.026	0.014	0.014	0.000	0.000	0.000	0.000
363	A	541	ASN	0	0.004	-0.024	79.571	-0.001	-0.001	0.000	0.000	0.000	0.000
364	A	542	PHE	0	-0.046	-0.014	81.242	0.000	0.000	0.000	0.000	0.000	0.000
365	A	543	ILE	0	-0.020	-0.007	83.159	0.000	0.000	0.000	0.000	0.000	0.000
366	A	544	LYS	1	0.823	0.904	85.996	-0.015	-0.015	0.000	0.000	0.000	0.000
367	A	545	ASP	-1	-0.890	-0.929	85.274	0.015	0.015	0.000	0.000	0.000	0.000
368	A	546	ALA	0	-0.002	-0.011	86.371	0.000	0.000	0.000	0.000	0.000	0.000
369	A	547	GLY	0	-0.011	-0.003	86.945	0.000	0.000	0.000	0.000	0.000	0.000
370	A	548	PHE	0	0.005	-0.004	78.228	0.000	0.000	0.000	0.000	0.000	0.000
371	A	549	LYS	1	0.946	0.960	81.668	-0.014	-0.014	0.000	0.000	0.000	0.000
372	A	550	ALA	0	0.017	0.012	81.486	0.000	0.000	0.000	0.000	0.000	0.000
373	A	551	GLN	0	-0.008	-0.012	79.771	0.001	0.001	0.000	0.000	0.000	0.000
374	A	552	ILE	0	0.012	0.021	76.086	0.001	0.001	0.000	0.000	0.000	0.000
375	A	553	SER	0	0.060	0.032	76.937	0.000	0.000	0.000	0.000	0.000	0.000
376	A	554	SER	0	-0.065	-0.036	77.933	0.000	0.000	0.000	0.000	0.000	0.000
377	A	555	TRP	0	-0.002	0.003	70.618	0.000	0.000	0.000	0.000	0.000	0.000
378	A	556	LEU	0	0.018	0.006	72.288	0.001	0.001	0.000	0.000	0.000	0.000
379	A	557	ALA	0	-0.012	-0.016	73.127	0.000	0.000	0.000	0.000	0.000	0.000
380	A	558	GLN	0	0.028	0.022	73.447	0.001	0.001	0.000	0.000	0.000	0.000
381	A	559	LEU	0	0.010	0.010	68.803	0.001	0.001	0.000	0.000	0.000	0.000
382	A	560	ALA	0	-0.011	-0.004	69.013	0.001	0.001	0.000	0.000	0.000	0.000
383	A	561	GLU	-1	-1.020	-1.014	69.782	0.020	0.020	0.000	0.000	0.000	0.000
384	A	562	ASP	-1	-0.782	-0.880	66.436	0.027	0.027	0.000	0.000	0.000	0.000
385	A	563	GLU	-1	-0.903	-0.954	60.559	0.029	0.029	0.000	0.000	0.000	0.000
386	A	564	ALA	0	0.018	0.011	61.822	0.001	0.001	0.000	0.000	0.000	0.000
387	A	565	LEU	0	-0.004	0.015	62.841	0.001	0.001	0.000	0.000	0.000	0.000
388	A	566	ARG	1	0.802	0.886	64.249	-0.025	-0.025	0.000	0.000	0.000	0.000
389	A	567	ALA	0	0.034	0.021	59.888	0.000	0.000	0.000	0.000	0.000	0.000
390	A	568	ASN	0	-0.018	-0.012	60.627	0.001	0.001	0.000	0.000	0.000	0.000
391	A	569	THR	0	-0.029	-0.039	62.501	0.000	0.000	0.000	0.000	0.000	0.000
392	A	570	PHE	0	-0.022	-0.019	62.778	-0.001	-0.001	0.000	0.000	0.000	0.000
393	A	571	ALA	0	0.023	0.015	59.541	0.000	0.000	0.000	0.000	0.000	0.000
394	A	572	MET	0	-0.053	-0.025	61.199	0.000	0.000	0.000	0.000	0.000	0.000
395	A	573	ALA	0	-0.031	0.001	63.752	0.000	0.000	0.000	0.000	0.000	0.000
396	A	574	THR	0	-0.036	-0.014	58.778	-0.001	-0.001	0.000	0.000	0.000	0.000
397	A	575	GLU	-1	-0.922	-0.937	61.514	0.029	0.029	0.000	0.000	0.000	0.000
398	A	576	ALA	0	-0.019	0.035	64.745	0.000	0.000	0.000	0.000	0.000	0.000
399	A	577	THR	0	0.057	0.013	66.500	-0.001	-0.001	0.000	0.000	0.000	0.000
400	A	578	SER	0	-0.083	-0.071	64.039	-0.001	-0.001	0.000	0.000	0.000	0.000
401	A	579	SER	0	0.012	-0.005	66.718	0.000	0.000	0.000	0.000	0.000	0.000
402	A	580	CYS	0	0.018	0.028	70.123	0.000	0.000	0.000	0.000	0.000	0.000
403	A	581	GLU	-1	-0.775	-0.895	73.364	0.017	0.017	0.000	0.000	0.000	0.000
404	A	582	ASP	-1	-0.678	-0.825	75.605	0.019	0.019	0.000	0.000	0.000	0.000
405	A	583	ARG	1	0.915	0.981	64.868	-0.025	-0.025	0.000	0.000	0.000	0.000
406	A	584	VAL	0	0.030	-0.005	71.256	0.001	0.001	0.000	0.000	0.000	0.000
407	A	585	THR	0	0.006	-0.003	72.448	0.000	0.000	0.000	0.000	0.000	0.000
408	A	586	PHE	0	-0.021	-0.004	68.394	0.000	0.000	0.000	0.000	0.000	0.000
409	A	587	PHE	0	0.060	0.002	65.078	0.000	0.000	0.000	0.000	0.000	0.000
410	A	588	LEU	0	-0.002	0.018	70.169	0.000	0.000	0.000	0.000	0.000	0.000
411	A	589	HIS	0	0.026	0.011	72.767	0.000	0.000	0.000	0.000	0.000	0.000
412	A	590	GLN	0	-0.001	0.001	67.885	0.000	0.000	0.000	0.000	0.000	0.000
413	A	591	MET	0	0.021	0.010	67.167	0.000	0.000	0.000	0.000	0.000	0.000
414	A	592	LYS	1	0.904	0.968	69.589	-0.020	-0.020	0.000	0.000	0.000	0.000
415	A	593	ASN	0	-0.023	-0.004	69.602	0.000	0.000	0.000	0.000	0.000	0.000
416	A	594	VAL	0	0.053	0.021	65.456	0.000	0.000	0.000	0.000	0.000	0.000
417	A	595	GLN	0	-0.022	-0.023	68.117	0.000	0.000	0.000	0.000	0.000	0.000
418	A	596	LEU	0	-0.024	-0.009	70.325	0.000	0.000	0.000	0.000	0.000	0.000
419	A	597	VAL	0	0.035	0.006	66.316	0.000	0.000	0.000	0.000	0.000	0.000
420	A	598	HIS	0	-0.039	-0.017	65.406	0.001	0.001	0.000	0.000	0.000	0.000
421	A	599	ASN	0	-0.016	-0.013	67.968	0.001	0.001	0.000	0.000	0.000	0.000
422	A	600	ALA	0	-0.031	-0.022	70.649	0.000	0.000	0.000	0.000	0.000	0.000
423	A	601	GLU	-1	-0.942	-0.979	64.817	0.031	0.031	0.000	0.000	0.000	0.000
424	A	602	LYS	1	0.845	0.925	66.944	-0.025	-0.025	0.000	0.000	0.000	0.000
425	A	603	GLY	0	0.006	0.005	68.235	0.000	0.000	0.000	0.000	0.000	0.000
426	A	604	GLN	0	-0.067	-0.014	71.453	0.000	0.000	0.000	0.000	0.000	0.000
427	A	605	TYR	0	0.026	0.000	74.087	-0.001	-0.001	0.000	0.000	0.000	0.000
428	A	606	ASP	-1	-0.795	-0.893	72.200	0.025	0.025	0.000	0.000	0.000	0.000
429	A	607	ASN	0	-0.080	-0.048	75.484	0.000	0.000	0.000	0.000	0.000	0.000
430	A	608	ASP	-1	-0.865	-0.932	78.673	0.018	0.018	0.000	0.000	0.000	0.000
431	A	609	LEU	0	0.035	0.015	76.724	0.000	0.000	0.000	0.000	0.000	0.000
432	A	610	ALA	0	0.036	0.019	79.645	0.000	0.000	0.000	0.000	0.000	0.000
433	A	611	ALA	0	0.003	0.021	79.335	0.000	0.000	0.000	0.000	0.000	0.000
434	A	612	LEU	0	0.003	0.010	73.097	0.000	0.000	0.000	0.000	0.000	0.000
435	A	613	VAL	0	-0.018	-0.012	76.234	0.001	0.001	0.000	0.000	0.000	0.000
436	A	614	ALA	0	-0.027	-0.018	78.395	0.000	0.000	0.000	0.000	0.000	0.000
437	A	615	THR	0	0.009	-0.003	73.486	0.000	0.000	0.000	0.000	0.000	0.000
438	A	616	GLY	0	0.036	0.015	74.014	0.000	0.000	0.000	0.000	0.000	0.000
439	A	617	ARG	1	0.857	0.911	74.999	-0.020	-0.020	0.000	0.000	0.000	0.000
440	A	618	GLU	-1	-0.783	-0.850	76.284	0.021	0.021	0.000	0.000	0.000	0.000
441	A	619	MET	0	-0.011	-0.001	71.430	0.000	0.000	0.000	0.000	0.000	0.000
442	A	620	PHE	0	-0.011	0.003	72.772	0.000	0.000	0.000	0.000	0.000	0.000
443	A	621	ARG	1	0.788	0.860	74.295	-0.020	-0.020	0.000	0.000	0.000	0.000
444	A	622	LEU	0	0.014	0.013	73.036	0.000	0.000	0.000	0.000	0.000	0.000
445	A	623	GLY	0	0.041	0.025	70.784	0.000	0.000	0.000	0.000	0.000	0.000
446	A	624	LYS	1	0.910	0.954	71.602	-0.023	-0.023	0.000	0.000	0.000	0.000
447	A	625	LEU	0	-0.017	-0.018	74.093	0.000	0.000	0.000	0.000	0.000	0.000
448	A	626	GLU	-1	-0.886	-0.927	66.648	0.029	0.029	0.000	0.000	0.000	0.000
449	A	627	GLN	0	-0.030	-0.022	69.590	0.000	0.000	0.000	0.000	0.000	0.000
450	A	628	ILE	0	-0.009	-0.009	71.282	0.000	0.000	0.000	0.000	0.000	0.000
451	A	629	ALA	0	-0.021	0.001	72.645	0.000	0.000	0.000	0.000	0.000	0.000
452	A	630	ARG	1	0.914	0.962	66.152	-0.029	-0.029	0.000	0.000	0.000	0.000
453	A	631	GLU	-1	-0.874	-0.934	70.561	0.026	0.026	0.000	0.000	0.000	0.000
454	A	632	LYS	1	0.852	0.920	72.644	-0.020	-0.020	0.000	0.000	0.000	0.000
455	A	633	VAL	0	-0.004	0.003	69.466	0.000	0.000	0.000	0.000	0.000	0.000
456	A	634	ARG	1	0.871	0.918	66.080	-0.028	-0.028	0.000	0.000	0.000	0.000
457	A	635	THR	0	-0.092	-0.041	71.356	0.000	0.000	0.000	0.000	0.000	0.000
458	A	636	LEU	0	-0.050	-0.013	73.829	-0.001	-0.001	0.000	0.000	0.000	0.000
459	A	637	ALA	0	0.058	0.028	72.998	0.001	0.001	0.000	0.000	0.000	0.000
460	A	638	LEU	0	-0.021	0.007	73.138	0.000	0.000	0.000	0.000	0.000	0.000
461	A	639	VAL	0	-0.006	-0.011	70.930	0.000	0.000	0.000	0.000	0.000	0.000
462	A	640	ASP	-1	-0.800	-0.903	71.729	0.022	0.022	0.000	0.000	0.000	0.000
463	A	641	GLU	-1	-0.942	-0.991	66.081	0.027	0.027	0.000	0.000	0.000	0.000
464	A	642	ILE	0	-0.002	-0.004	67.641	0.000	0.000	0.000	0.000	0.000	0.000
465	A	643	GLH	0	-0.047	-0.045	71.502	0.000	0.000	0.000	0.000	0.000	0.000
466	A	644	VAL	0	-0.008	0.007	73.689	-0.001	-0.001	0.000	0.000	0.000	0.000
467	A	645	TRP	0	0.000	-0.008	67.352	0.000	0.000	0.000	0.000	0.000	0.000
468	A	646	LEU	0	-0.011	-0.011	74.005	0.000	0.000	0.000	0.000	0.000	0.000
469	A	647	ALA	0	0.011	-0.004	75.985	-0.001	-0.001	0.000	0.000	0.000	0.000
470	A	648	TYR	0	-0.006	-0.012	76.408	-0.001	-0.001	0.000	0.000	0.000	0.000
471	A	649	GLN	0	0.007	0.025	72.988	-0.001	-0.001	0.000	0.000	0.000	0.000
472	A	650	ASN	0	-0.013	-0.026	78.314	-0.001	-0.001	0.000	0.000	0.000	0.000
473	A	651	LYS	1	0.919	0.967	81.047	-0.017	-0.017	0.000	0.000	0.000	0.000
474	A	652	LEU	0	-0.013	0.006	80.683	0.000	0.000	0.000	0.000	0.000	0.000
475	A	653	LYS	1	0.881	0.955	81.972	-0.018	-0.018	0.000	0.000	0.000	0.000
476	A	654	LYS	1	0.926	0.958	82.985	-0.015	-0.015	0.000	0.000	0.000	0.000
477	A	655	SER	0	-0.007	0.005	85.937	0.000	0.000	0.000	0.000	0.000	0.000
478	A	656	LEU	0	-0.007	-0.007	80.242	0.000	0.000	0.000	0.000	0.000	0.000
479	A	657	GLY	0	-0.009	0.003	82.235	0.000	0.000	0.000	0.000	0.000	0.000
480	A	658	LEU	0	-0.030	-0.007	78.185	0.000	0.000	0.000	0.000	0.000	0.000
481	A	659	THR	0	-0.077	-0.060	79.400	0.000	0.000	0.000	0.000	0.000	0.000
482	A	660	SER	0	-0.032	-0.034	75.318	0.000	0.000	0.000	0.000	0.000	0.000
483	A	661	VAL	0	-0.066	-0.016	76.787	0.000	0.000	0.000	0.000	0.000	0.000
484	A	662	THR	0	-0.036	-0.023	78.235	-0.001	-0.001	0.000	0.000	0.000	0.000
485	A	663	SER	0	0.009	-0.031	80.707	0.000	0.000	0.000	0.000	0.000	0.000
486	A	664	GLU	-1	-0.967	-0.949	82.790	0.015	0.015	0.000	0.000	0.000	0.000
487	A	665	MET	0	-0.068	-0.024	78.977	0.001	0.001	0.000	0.000	0.000	0.000
488	A	666	ARG	1	0.929	0.985	80.306	-0.016	-0.016	0.000	0.000	0.000	0.000
489	A	667	PHE	0	-0.010	-0.015	77.893	0.000	0.000	0.000	0.000	0.000	0.000
490	A	668	PHE	0	0.044	-0.006	80.361	0.000	0.000	0.000	0.000	0.000	0.000
491	A	669	ASP	-1	-0.911	-0.956	82.157	0.016	0.016	0.000	0.000	0.000	0.000
492	A	670	VAL	0	-0.051	-0.030	78.031	0.000	0.000	0.000	0.000	0.000	0.000
493	A	671	SER	0	-0.040	-0.023	77.918	0.001	0.001	0.000	0.000	0.000	0.000
494	A	672	GLY	0	0.045	0.028	77.842	0.001	0.001	0.000	0.000	0.000	0.000
495	A	673	VAL	0	-0.052	-0.021	78.778	0.000	0.000	0.000	0.000	0.000	0.000
496	A	674	THR	0	-0.029	-0.007	81.265	-0.001	-0.001	0.000	0.000	0.000	0.000
497	A	675	VAL	0	0.026	-0.021	84.660	0.000	0.000	0.000	0.000	0.000	0.000
498	A	676	THR	0	0.023	0.009	85.585	0.000	0.000	0.000	0.000	0.000	0.000
499	A	677	ASP	-1	-0.720	-0.833	81.362	0.019	0.019	0.000	0.000	0.000	0.000
500	A	678	LEU	0	-0.035	-0.018	81.722	0.000	0.000	0.000	0.000	0.000	0.000
501	A	679	GLN	0	-0.007	-0.004	83.971	0.000	0.000	0.000	0.000	0.000	0.000
502	A	680	ASP	-1	-0.859	-0.932	83.101	0.018	0.018	0.000	0.000	0.000	0.000
503	A	681	ALA	0	-0.048	-0.020	79.868	0.000	0.000	0.000	0.000	0.000	0.000
504	A	682	GLU	-1	-0.859	-0.948	81.474	0.017	0.017	0.000	0.000	0.000	0.000
505	A	683	LEU	0	-0.035	-0.019	83.907	0.000	0.000	0.000	0.000	0.000	0.000
506	A	684	GLN	0	0.028	-0.001	78.038	0.001	0.001	0.000	0.000	0.000	0.000
507	A	685	VAL	0	-0.028	0.007	78.056	0.001	0.001	0.000	0.000	0.000	0.000
508	A	686	LYS	1	0.902	0.947	80.178	-0.017	-0.017	0.000	0.000	0.000	0.000
509	A	687	ALA	0	-0.045	-0.015	82.394	0.000	0.000	0.000	0.000	0.000	0.000
510	A	688	ALA	0	0.040	0.014	77.197	0.000	0.000	0.000	0.000	0.000	0.000
511	A	689	GLU	-1	-0.736	-0.826	78.657	0.021	0.021	0.000	0.000	0.000	0.000
512	A	690	LYS	1	0.871	0.926	79.732	-0.018	-0.018	0.000	0.000	0.000	0.000
513	A	691	SER	0	-0.015	-0.005	78.543	0.000	0.000	0.000	0.000	0.000	0.000
514	A	692	GLU	-1	-0.933	-0.969	74.647	0.025	0.025	0.000	0.000	0.000	0.000
515	A	693	PHE	0	-0.037	-0.004	75.685	0.001	0.001	0.000	0.000	0.000	0.000
516	A	694	ARG	1	0.901	0.934	75.805	-0.021	-0.021	0.000	0.000	0.000	0.000
517	A	695	GLU	-1	-0.783	-0.865	73.098	0.026	0.026	0.000	0.000	0.000	0.000
518	A	696	TRP	0	-0.003	0.002	70.320	0.001	0.001	0.000	0.000	0.000	0.000
519	A	697	ILE	0	-0.031	-0.021	70.964	0.001	0.001	0.000	0.000	0.000	0.000
520	A	698	LEU	0	0.022	0.016	70.290	0.000	0.000	0.000	0.000	0.000	0.000
521	A	699	GLN	0	-0.019	0.001	65.582	0.002	0.002	0.000	0.000	0.000	0.000
522	A	700	TRP	0	-0.003	0.019	66.588	0.001	0.001	0.000	0.000	0.000	0.000
523	A	701	GLY	0	0.054	0.023	65.201	0.000	0.000	0.000	0.000	0.000	0.000
524	A	702	PRO	0	0.069	0.011	65.922	0.000	0.000	0.000	0.000	0.000	0.000
525	A	703	LEU	0	-0.006	0.012	68.263	0.000	0.000	0.000	0.000	0.000	0.000
526	A	704	HIS	0	-0.040	-0.043	65.080	0.001	0.001	0.000	0.000	0.000	0.000
527	A	705	ARG	1	0.947	0.991	63.176	-0.032	-0.032	0.000	0.000	0.000	0.000
528	A	706	VAL	0	0.014	0.007	66.719	0.000	0.000	0.000	0.000	0.000	0.000
529	A	707	LEU	0	-0.034	-0.026	68.883	0.000	0.000	0.000	0.000	0.000	0.000
530	A	708	GLU	-1	-0.884	-0.936	63.237	0.034	0.034	0.000	0.000	0.000	0.000
531	A	709	ARG	1	0.842	0.899	66.716	-0.027	-0.027	0.000	0.000	0.000	0.000
532	A	710	LYS	1	0.845	0.929	69.035	-0.023	-0.023	0.000	0.000	0.000	0.000
533	A	711	ALA	0	-0.074	-0.043	70.264	-0.001	-0.001	0.000	0.000	0.000	0.000
534	A	712	PRO	0	0.061	0.042	66.174	0.001	0.001	0.000	0.000	0.000	0.000
535	A	713	GLU	-1	-0.933	-0.976	65.492	0.029	0.029	0.000	0.000	0.000	0.000
536	A	714	ARG	1	0.934	0.960	65.911	-0.025	-0.025	0.000	0.000	0.000	0.000
537	A	715	VAL	0	0.025	0.015	64.379	0.001	0.001	0.000	0.000	0.000	0.000
538	A	716	ASN	0	-0.035	-0.022	59.558	0.001	0.001	0.000	0.000	0.000	0.000
539	A	717	ALA	0	0.050	0.036	61.495	0.001	0.001	0.000	0.000	0.000	0.000
540	A	718	LEU	0	-0.027	-0.012	62.708	0.001	0.001	0.000	0.000	0.000	0.000
541	A	719	ARG	1	0.822	0.912	59.463	-0.035	-0.035	0.000	0.000	0.000	0.000
542	A	720	GLU	-1	-0.841	-0.930	57.317	0.040	0.040	0.000	0.000	0.000	0.000
543	A	721	LYS	1	0.859	0.943	58.277	-0.033	-0.033	0.000	0.000	0.000	0.000
544	A	722	GLN	0	-0.039	-0.010	59.299	0.001	0.001	0.000	0.000	0.000	0.000
545	A	723	ILE	0	0.005	-0.004	53.529	0.001	0.001	0.000	0.000	0.000	0.000
546	A	724	SER	0	0.015	0.021	55.636	0.001	0.001	0.000	0.000	0.000	0.000
547	A	725	ASP	-1	-0.809	-0.925	56.784	0.037	0.037	0.000	0.000	0.000	0.000
548	A	726	TYR	0	-0.052	-0.021	50.484	0.000	0.000	0.000	0.000	0.000	0.000
549	A	727	GLU	-1	-0.910	-0.949	51.526	0.053	0.053	0.000	0.000	0.000	0.000
550	A	728	GLU	-1	-0.936	-0.979	53.958	0.047	0.047	0.000	0.000	0.000	0.000
551	A	729	THR	0	-0.061	-0.032	56.476	-0.001	-0.001	0.000	0.000	0.000	0.000
552	A	730	TYR	0	-0.005	-0.008	48.980	-0.001	-0.001	0.000	0.000	0.000	0.000
553	A	731	ARG	1	0.902	0.955	50.792	-0.051	-0.051	0.000	0.000	0.000	0.000
554	A	732	MET	0	0.033	0.030	53.891	0.000	0.000	0.000	0.000	0.000	0.000
555	A	733	LEU	0	0.026	0.030	56.526	-0.001	-0.001	0.000	0.000	0.000	0.000
556	A	734	SER	0	0.005	0.003	50.650	0.000	0.000	0.000	0.000	0.000	0.000
557	A	735	ASP	-1	-0.888	-0.958	53.234	0.049	0.049	0.000	0.000	0.000	0.000
558	A	736	THR	0	-0.095	-0.095	55.091	-0.001	-0.001	0.000	0.000	0.000	0.000
559	A	737	GLU	-1	-0.816	-0.881	57.195	0.038	0.038	0.000	0.000	0.000	0.000
560	A	738	LEU	0	-0.029	-0.017	51.234	0.000	0.000	0.000	0.000	0.000	0.000
561	A	739	ARG	1	0.908	0.955	51.876	-0.047	-0.047	0.000	0.000	0.000	0.000
562	A	740	PRO	0	-0.057	-0.021	53.261	0.000	0.000	0.000	0.000	0.000	0.000
563	A	741	SER	0	-0.030	0.018	54.488	-0.001	-0.001	0.000	0.000	0.000	0.000
564	A	742	GLY	0	-0.027	-0.012	51.735	0.000	0.000	0.000	0.000	0.000	0.000
565	A	743	LEU	0	-0.002	-0.048	49.786	0.001	0.001	0.000	0.000	0.000	0.000
566	A	744	VAL	0	-0.016	-0.008	47.120	0.001	0.001	0.000	0.000	0.000	0.000
567	A	745	GLY	0	0.037	0.045	44.802	0.002	0.002	0.000	0.000	0.000	0.000
568	A	746	ASN	0	-0.035	-0.023	45.200	0.001	0.001	0.000	0.000	0.000	0.000
569	A	747	THR	0	0.134	0.056	43.506	-0.001	-0.001	0.000	0.000	0.000	0.000
570	A	748	ASP	-1	-0.899	-0.940	46.780	0.055	0.055	0.000	0.000	0.000	0.000
571	A	749	ALA	0	-0.023	-0.012	50.129	-0.002	-0.002	0.000	0.000	0.000	0.000
572	A	750	GLU	-1	-0.857	-0.943	46.618	0.063	0.063	0.000	0.000	0.000	0.000
573	A	751	ARG	1	0.886	0.951	48.292	-0.057	-0.057	0.000	0.000	0.000	0.000
574	A	752	THR	0	-0.043	-0.026	51.600	-0.002	-0.002	0.000	0.000	0.000	0.000
575	A	753	ILE	0	-0.025	-0.008	52.552	-0.002	-0.002	0.000	0.000	0.000	0.000
576	A	754	GLY	0	0.048	0.034	52.889	-0.001	-0.001	0.000	0.000	0.000	0.000
577	A	755	ALA	0	-0.029	-0.013	53.872	-0.001	-0.001	0.000	0.000	0.000	0.000
578	A	756	ARG	1	0.813	0.869	56.338	-0.041	-0.041	0.000	0.000	0.000	0.000
579	A	757	ALA	0	0.014	0.009	55.957	-0.002	-0.002	0.000	0.000	0.000	0.000
580	A	758	MET	0	-0.012	-0.009	55.298	0.000	0.000	0.000	0.000	0.000	0.000
581	A	759	GLU	-1	-0.950	-0.949	58.081	0.034	0.034	0.000	0.000	0.000	0.000
582	A	760	SER	0	-0.021	-0.005	61.192	-0.002	-0.002	0.000	0.000	0.000	0.000
583	A	761	ALA	0	0.048	0.025	59.537	-0.001	-0.001	0.000	0.000	0.000	0.000
584	A	762	LYS	1	0.956	0.983	61.501	-0.037	-0.037	0.000	0.000	0.000	0.000
585	A	763	LYS	1	0.946	0.958	62.874	-0.030	-0.030	0.000	0.000	0.000	0.000
586	A	764	THR	0	-0.016	0.001	64.496	-0.002	-0.002	0.000	0.000	0.000	0.000
587	A	765	PHE	0	0.002	-0.005	63.299	-0.001	-0.001	0.000	0.000	0.000	0.000
588	A	766	LEU	0	-0.029	-0.029	65.430	-0.001	-0.001	0.000	0.000	0.000	0.000
589	A	767	ASP	-1	-0.857	-0.920	68.244	0.027	0.027	0.000	0.000	0.000	0.000
590	A	768	GLY	0	-0.050	-0.015	68.842	-0.001	-0.001	0.000	0.000	0.000	0.000
591	A	769	LEU	0	0.012	-0.005	66.846	-0.001	-0.001	0.000	0.000	0.000	0.000
592	A	770	ARG	1	0.772	0.857	70.364	-0.027	-0.027	0.000	0.000	0.000	0.000
593	A	771	PRO	0	-0.010	-0.001	73.106	-0.001	-0.001	0.000	0.000	0.000	0.000
594	A	772	LEU	0	-0.021	-0.006	70.261	-0.001	-0.001	0.000	0.000	0.000	0.000
595	A	773	VAL	0	0.013	0.002	72.512	-0.001	-0.001	0.000	0.000	0.000	0.000
596	A	774	GLU	-1	-0.883	-0.938	75.206	0.020	0.020	0.000	0.000	0.000	0.000
597	A	775	GLU	-1	-0.962	-0.975	77.749	0.020	0.020	0.000	0.000	0.000	0.000
598	A	776	MET	0	-0.057	-0.013	73.546	0.000	0.000	0.000	0.000	0.000	0.000
599	A	777	LEU	0	0.012	-0.031	75.641	-0.001	-0.001	0.000	0.000	0.000	0.000
600	A	778	GLY	0	0.059	0.051	79.426	0.000	0.000	0.000	0.000	0.000	0.000
601	A	779	SER	0	-0.063	-0.037	82.087	0.000	0.000	0.000	0.000	0.000	0.000
602	A	780	TYR	0	-0.039	-0.030	81.262	-0.001	-0.001	0.000	0.000	0.000	0.000
603	A	781	LEU	0	-0.043	-0.008	78.391	0.000	0.000	0.000	0.000	0.000	0.000
604	A	782	ASN	0	-0.050	-0.018	82.622	0.000	0.000	0.000	0.000	0.000	0.000
605	A	783	VAL	0	-0.009	-0.001	85.734	0.000	0.000	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:171:ALA)