FMO DATABASE

FMODB ID: N99RQ

Calculation Name: 5MQO-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5MQO

Chain ID: A

ChEMBL ID:

UniProt ID: Q8A914

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	608
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-14267784.977503
FMO2-HF: Nuclear repulsion	14022468.163631
FMO2-HF: Total energy	-245316.813872
FMO2-MP2: Total energy	-246015.62104

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:22:SER)

Summations of interaction energy for fragment #1(A:22:SER)

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.
-15.817	-8.127	0.253	-3.953	-3.99	-0.018

Interaction energy analysis for fragmet #1(A:22:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.049 / q_NPA : -0.036

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	24	GLY	0	0.040	0.036	3.772	-2.742	1.299	-0.069	-2.045	-1.928	-0.004
4	A	25	LEU	0	0.002	-0.002	5.999	-0.685	-0.685	0.000	0.000	0.000	0.000
5	A	26	THR	0	-0.069	-0.041	8.561	0.007	0.007	0.000	0.000	0.000	0.000
6	A	27	ASP	-1	-0.832	-0.875	3.032	-14.127	-11.799	0.089	-1.340	-1.076	-0.012
7	A	28	MET	0	0.000	0.004	5.516	-0.018	-0.018	0.000	0.000	0.000	0.000
8	A	29	SER	0	-0.105	-0.094	2.787	-0.305	0.900	0.234	-0.557	-0.883	-0.002
9	A	30	GLN	0	-0.038	-0.017	4.575	1.390	1.506	-0.001	-0.011	-0.103	0.000
10	A	31	SER	0	-0.035	-0.039	7.411	0.352	0.352	0.000	0.000	0.000	0.000
11	A	32	ARG	1	0.896	0.942	10.026	1.105	1.105	0.000	0.000	0.000	0.000
12	A	33	TYR	0	-0.056	-0.005	13.127	0.149	0.149	0.000	0.000	0.000	0.000
13	A	34	ALA	0	0.011	0.025	10.115	0.104	0.104	0.000	0.000	0.000	0.000
14	A	35	LYS	1	0.849	0.922	12.154	0.456	0.456	0.000	0.000	0.000	0.000
15	A	36	MET	0	-0.070	0.002	10.104	0.116	0.116	0.000	0.000	0.000	0.000
16	A	37	ALA	0	0.027	0.029	5.106	-0.284	-0.284	0.000	0.000	0.000	0.000
17	A	38	ASN	0	0.086	0.040	6.399	0.346	0.346	0.000	0.000	0.000	0.000
18	A	39	THR	0	-0.029	-0.006	5.359	0.374	0.374	0.000	0.000	0.000	0.000
19	A	40	GLY	0	-0.016	-0.015	5.518	-0.240	-0.240	0.000	0.000	0.000	0.000
20	A	41	ILE	0	-0.003	-0.012	5.981	-0.515	-0.515	0.000	0.000	0.000	0.000
21	A	42	ASP	-1	-0.902	-0.954	7.533	3.047	3.047	0.000	0.000	0.000	0.000
22	A	43	ALA	0	-0.053	-0.011	7.826	-0.116	-0.116	0.000	0.000	0.000	0.000
23	A	44	VAL	0	0.015	-0.001	9.887	-0.190	-0.190	0.000	0.000	0.000	0.000
24	A	45	HIS	0	0.026	0.023	13.101	-0.170	-0.170	0.000	0.000	0.000	0.000
25	A	46	TRP	0	-0.001	-0.003	16.528	-0.001	-0.001	0.000	0.000	0.000	0.000
26	A	47	THR	0	-0.012	-0.008	19.750	-0.002	-0.002	0.000	0.000	0.000	0.000
27	A	48	ASN	0	-0.025	-0.015	22.500	-0.030	-0.030	0.000	0.000	0.000	0.000
28	A	49	GLY	0	0.074	0.023	26.071	-0.010	-0.010	0.000	0.000	0.000	0.000
29	A	50	PHE	0	0.003	0.013	25.869	-0.001	-0.001	0.000	0.000	0.000	0.000
30	A	51	TRP	0	0.058	0.004	22.083	-0.010	-0.010	0.000	0.000	0.000	0.000
31	A	52	GLY	0	0.036	0.033	23.337	0.006	0.006	0.000	0.000	0.000	0.000
32	A	53	GLU	-1	-0.816	-0.841	24.241	0.131	0.131	0.000	0.000	0.000	0.000
33	A	54	ARG	1	0.828	0.888	25.414	-0.125	-0.125	0.000	0.000	0.000	0.000
34	A	55	PHE	0	0.014	0.010	18.988	-0.012	-0.012	0.000	0.000	0.000	0.000
35	A	56	ASN	0	0.005	-0.005	23.803	0.017	0.017	0.000	0.000	0.000	0.000
36	A	57	VAL	0	-0.023	0.028	26.419	-0.010	-0.010	0.000	0.000	0.000	0.000
37	A	58	PHE	0	0.024	-0.025	23.362	-0.012	-0.012	0.000	0.000	0.000	0.000
38	A	59	SER	0	-0.038	-0.032	22.869	-0.016	-0.016	0.000	0.000	0.000	0.000
39	A	60	GLY	0	0.056	0.048	24.587	-0.006	-0.006	0.000	0.000	0.000	0.000
40	A	61	THR	0	-0.072	-0.049	27.817	-0.014	-0.014	0.000	0.000	0.000	0.000
41	A	62	SER	0	-0.051	-0.032	27.350	-0.007	-0.007	0.000	0.000	0.000	0.000
42	A	63	LEU	0	0.016	0.011	22.775	-0.019	-0.019	0.000	0.000	0.000	0.000
43	A	64	GLN	0	0.020	0.013	27.247	-0.003	-0.003	0.000	0.000	0.000	0.000
44	A	65	SER	0	0.014	-0.009	30.105	-0.011	-0.011	0.000	0.000	0.000	0.000
45	A	66	MET	0	-0.047	-0.005	26.439	-0.011	-0.011	0.000	0.000	0.000	0.000
46	A	67	TRP	0	0.006	0.008	27.980	-0.014	-0.014	0.000	0.000	0.000	0.000
47	A	68	ASN	0	-0.025	-0.024	30.894	-0.003	-0.003	0.000	0.000	0.000	0.000
48	A	69	THR	0	-0.018	0.003	33.918	-0.002	-0.002	0.000	0.000	0.000	0.000
49	A	70	TRP	0	-0.071	-0.011	32.553	-0.014	-0.014	0.000	0.000	0.000	0.000
50	A	101	GLY	0	0.012	-0.002	26.059	0.003	0.003	0.000	0.000	0.000	0.000
51	A	102	ASP	-1	-0.877	-0.957	25.181	-0.118	-0.118	0.000	0.000	0.000	0.000
52	A	103	MET	0	0.028	0.007	25.637	0.007	0.007	0.000	0.000	0.000	0.000
53	A	104	TYR	0	0.024	0.016	21.669	0.010	0.010	0.000	0.000	0.000	0.000
54	A	105	LYS	1	0.917	0.973	20.959	0.150	0.150	0.000	0.000	0.000	0.000
55	A	106	TRP	0	-0.024	-0.020	21.383	0.009	0.009	0.000	0.000	0.000	0.000
56	A	107	MET	0	0.033	0.026	18.365	0.033	0.033	0.000	0.000	0.000	0.000
57	A	108	GLU	-1	-0.773	-0.882	16.237	-0.279	-0.279	0.000	0.000	0.000	0.000
58	A	109	GLY	0	0.016	0.017	17.387	0.039	0.039	0.000	0.000	0.000	0.000
59	A	110	VAL	0	0.002	0.000	19.431	0.054	0.054	0.000	0.000	0.000	0.000
60	A	111	ALA	0	0.042	-0.004	14.999	0.061	0.061	0.000	0.000	0.000	0.000
61	A	112	SER	0	-0.069	-0.051	14.742	0.071	0.071	0.000	0.000	0.000	0.000
62	A	113	VAL	0	-0.020	-0.011	15.452	0.103	0.103	0.000	0.000	0.000	0.000
63	A	114	TYR	0	-0.006	0.004	14.725	0.094	0.094	0.000	0.000	0.000	0.000
64	A	115	ALA	0	-0.009	-0.006	11.700	0.078	0.078	0.000	0.000	0.000	0.000
65	A	116	VAL	0	-0.040	-0.013	13.232	0.191	0.191	0.000	0.000	0.000	0.000
66	A	117	ASN	0	0.004	-0.010	15.453	0.039	0.039	0.000	0.000	0.000	0.000
67	A	118	LYS	1	0.889	0.953	11.859	-1.168	-1.168	0.000	0.000	0.000	0.000
68	A	119	ASP	-1	-0.807	-0.902	18.106	0.236	0.236	0.000	0.000	0.000	0.000
69	A	120	PRO	0	-0.020	-0.036	21.149	-0.022	-0.022	0.000	0.000	0.000	0.000
70	A	121	GLU	-1	-0.956	-0.981	22.317	0.129	0.129	0.000	0.000	0.000	0.000
71	A	122	LEU	0	-0.005	0.004	20.773	-0.031	-0.031	0.000	0.000	0.000	0.000
72	A	123	ASP	-1	-0.886	-0.954	18.308	0.234	0.234	0.000	0.000	0.000	0.000
73	A	124	LYS	1	0.941	0.976	20.386	-0.234	-0.234	0.000	0.000	0.000	0.000
74	A	125	LEU	0	0.002	0.010	23.727	-0.028	-0.028	0.000	0.000	0.000	0.000
75	A	126	MET	0	-0.025	0.003	17.040	-0.044	-0.044	0.000	0.000	0.000	0.000
76	A	127	ASP	-1	-0.864	-0.933	20.147	0.068	0.068	0.000	0.000	0.000	0.000
77	A	128	ASN	0	-0.035	-0.025	22.350	-0.030	-0.030	0.000	0.000	0.000	0.000
78	A	129	PHE	0	0.003	0.003	22.486	-0.021	-0.021	0.000	0.000	0.000	0.000
79	A	130	ILE	0	0.006	-0.016	18.633	-0.027	-0.027	0.000	0.000	0.000	0.000
80	A	131	ALA	0	0.002	0.012	22.747	-0.023	-0.023	0.000	0.000	0.000	0.000
81	A	132	CYS	0	-0.080	-0.035	25.561	-0.007	-0.007	0.000	0.000	0.000	0.000
82	A	133	VAL	0	-0.004	-0.002	22.928	-0.013	-0.013	0.000	0.000	0.000	0.000
83	A	134	VAL	0	-0.007	-0.012	22.397	-0.014	-0.014	0.000	0.000	0.000	0.000
84	A	135	LYS	1	0.909	0.955	25.167	0.044	0.044	0.000	0.000	0.000	0.000
85	A	136	ALA	0	-0.015	0.000	28.445	0.000	0.000	0.000	0.000	0.000	0.000
86	A	137	GLN	0	-0.096	-0.036	22.627	0.003	0.003	0.000	0.000	0.000	0.000
87	A	138	ARG	1	0.820	0.891	27.864	0.186	0.186	0.000	0.000	0.000	0.000
88	A	139	ALA	0	-0.015	-0.025	27.586	-0.012	-0.012	0.000	0.000	0.000	0.000
89	A	140	ASP	-1	-0.821	-0.900	26.759	-0.222	-0.222	0.000	0.000	0.000	0.000
90	A	141	GLY	0	0.048	0.030	25.023	-0.022	-0.022	0.000	0.000	0.000	0.000
91	A	142	TYR	0	-0.048	-0.011	25.595	-0.006	-0.006	0.000	0.000	0.000	0.000
92	A	143	ILE	0	0.050	0.006	24.543	0.005	0.005	0.000	0.000	0.000	0.000
93	A	144	HIS	0	-0.004	0.014	28.832	-0.007	-0.007	0.000	0.000	0.000	0.000
94	A	145	THR	0	0.038	-0.004	30.394	0.006	0.006	0.000	0.000	0.000	0.000
95	A	146	PRO	0	-0.026	-0.020	31.781	0.007	0.007	0.000	0.000	0.000	0.000
96	A	147	VAL	0	-0.010	0.005	32.367	0.009	0.009	0.000	0.000	0.000	0.000
97	A	148	VAL	0	-0.018	0.009	28.024	0.001	0.001	0.000	0.000	0.000	0.000
98	A	149	ILE	0	-0.041	-0.015	30.941	0.003	0.003	0.000	0.000	0.000	0.000
99	A	150	GLU	-1	-0.928	-0.961	29.481	-0.007	-0.007	0.000	0.000	0.000	0.000
100	A	189	PHE	0	-0.007	-0.021	33.465	-0.001	-0.001	0.000	0.000	0.000	0.000
101	A	190	GLU	-1	-0.892	-0.946	31.714	-0.155	-0.155	0.000	0.000	0.000	0.000
102	A	191	THR	0	0.021	0.013	28.036	-0.011	-0.011	0.000	0.000	0.000	0.000
103	A	192	TYR	0	0.000	-0.003	26.561	-0.026	-0.026	0.000	0.000	0.000	0.000
104	A	193	ASN	0	0.001	-0.032	25.757	-0.001	-0.001	0.000	0.000	0.000	0.000
105	A	194	LEU	0	0.066	0.042	23.645	-0.005	-0.005	0.000	0.000	0.000	0.000
106	A	195	GLY	0	0.018	0.008	21.362	-0.031	-0.031	0.000	0.000	0.000	0.000
107	A	196	HIS	0	-0.052	-0.039	20.048	-0.048	-0.048	0.000	0.000	0.000	0.000
108	A	197	LEU	0	0.030	0.020	19.963	0.000	0.000	0.000	0.000	0.000	0.000
109	A	198	MET	0	-0.037	-0.001	16.689	-0.023	-0.023	0.000	0.000	0.000	0.000
110	A	199	MET	0	0.024	0.011	12.704	-0.086	-0.086	0.000	0.000	0.000	0.000
111	A	200	ALA	0	0.017	0.014	15.031	-0.004	-0.004	0.000	0.000	0.000	0.000
112	A	201	GLY	0	0.031	0.006	15.712	0.055	0.055	0.000	0.000	0.000	0.000
113	A	202	ILE	0	-0.016	-0.001	9.889	0.011	0.011	0.000	0.000	0.000	0.000
114	A	203	VAL	0	-0.002	-0.007	10.835	-0.037	-0.037	0.000	0.000	0.000	0.000
115	A	204	HIS	0	-0.001	-0.005	12.032	0.120	0.120	0.000	0.000	0.000	0.000
116	A	205	HIS	0	-0.056	-0.021	8.660	-0.042	-0.042	0.000	0.000	0.000	0.000
117	A	206	ARG	1	0.831	0.896	6.774	2.620	2.620	0.000	0.000	0.000	0.000
118	A	207	ALA	0	-0.017	0.014	8.186	0.563	0.563	0.000	0.000	0.000	0.000
119	A	208	THR	0	-0.046	-0.027	11.004	0.174	0.174	0.000	0.000	0.000	0.000
120	A	209	GLY	0	-0.009	0.010	9.526	0.107	0.107	0.000	0.000	0.000	0.000
121	A	210	LYS	1	0.811	0.905	10.573	-0.338	-0.338	0.000	0.000	0.000	0.000
122	A	211	THR	0	0.020	-0.015	13.208	-0.107	-0.107	0.000	0.000	0.000	0.000
123	A	212	THR	0	-0.050	-0.011	14.550	-0.042	-0.042	0.000	0.000	0.000	0.000
124	A	213	LEU	0	0.042	0.024	16.732	-0.014	-0.014	0.000	0.000	0.000	0.000
125	A	214	PHE	0	0.042	0.013	11.373	-0.033	-0.033	0.000	0.000	0.000	0.000
126	A	215	ASP	-1	-0.840	-0.908	15.267	-0.430	-0.430	0.000	0.000	0.000	0.000
127	A	216	ALA	0	-0.020	-0.005	17.777	-0.001	-0.001	0.000	0.000	0.000	0.000
128	A	217	ALA	0	0.031	0.026	16.401	0.002	0.002	0.000	0.000	0.000	0.000
129	A	218	VAL	0	0.036	0.015	15.047	-0.016	-0.016	0.000	0.000	0.000	0.000
130	A	219	LYS	1	0.970	0.990	17.658	0.268	0.268	0.000	0.000	0.000	0.000
131	A	220	ALA	0	0.006	0.009	20.883	0.019	0.019	0.000	0.000	0.000	0.000
132	A	221	THR	0	0.005	-0.014	17.450	0.005	0.005	0.000	0.000	0.000	0.000
133	A	222	ASP	-1	-0.855	-0.899	20.365	-0.494	-0.494	0.000	0.000	0.000	0.000
134	A	223	PHE	0	-0.031	-0.011	22.330	0.031	0.031	0.000	0.000	0.000	0.000
135	A	224	LEU	0	-0.011	-0.005	21.755	0.023	0.023	0.000	0.000	0.000	0.000
136	A	225	CYS	0	-0.061	-0.030	21.683	-0.004	-0.004	0.000	0.000	0.000	0.000
137	A	226	HIS	0	0.010	0.019	24.477	0.007	0.007	0.000	0.000	0.000	0.000
138	A	227	PHE	0	-0.043	-0.034	27.653	0.024	0.024	0.000	0.000	0.000	0.000
139	A	228	TYR	0	-0.035	-0.043	25.214	0.024	0.024	0.000	0.000	0.000	0.000
140	A	229	GLU	-1	-0.897	-0.936	26.130	-0.344	-0.344	0.000	0.000	0.000	0.000
141	A	230	THR	0	-0.066	-0.012	29.888	0.019	0.019	0.000	0.000	0.000	0.000
142	A	231	ALA	0	-0.044	-0.022	32.491	0.016	0.016	0.000	0.000	0.000	0.000
143	A	232	SER	0	0.008	0.004	34.241	-0.002	-0.002	0.000	0.000	0.000	0.000
144	A	233	ALA	0	0.072	0.020	34.575	-0.005	-0.005	0.000	0.000	0.000	0.000
145	A	234	GLU	-1	-0.901	-0.942	34.813	-0.162	-0.162	0.000	0.000	0.000	0.000
146	A	235	LEU	0	-0.138	-0.061	33.815	0.012	0.012	0.000	0.000	0.000	0.000
147	A	236	ALA	0	0.137	0.072	32.311	-0.014	-0.014	0.000	0.000	0.000	0.000
148	A	237	ARG	1	0.880	0.926	31.613	0.148	0.148	0.000	0.000	0.000	0.000
149	A	238	ASN	0	0.015	0.004	29.665	0.002	0.002	0.000	0.000	0.000	0.000
150	A	239	ALA	0	0.071	0.038	26.680	-0.009	-0.009	0.000	0.000	0.000	0.000
151	A	240	ILE	0	-0.055	-0.020	27.520	-0.004	-0.004	0.000	0.000	0.000	0.000
152	A	241	CYS	0	-0.094	-0.037	25.543	0.015	0.015	0.000	0.000	0.000	0.000
153	A	242	PRO	0	0.046	0.026	24.369	-0.024	-0.024	0.000	0.000	0.000	0.000
154	A	243	SER	0	0.002	-0.019	20.848	-0.032	-0.032	0.000	0.000	0.000	0.000
155	A	244	HIS	0	0.030	0.011	19.604	-0.067	-0.067	0.000	0.000	0.000	0.000
156	A	245	TYR	0	0.026	0.029	19.644	-0.042	-0.042	0.000	0.000	0.000	0.000
157	A	246	MET	0	0.023	0.008	15.878	-0.034	-0.034	0.000	0.000	0.000	0.000
158	A	247	GLY	0	0.007	0.015	14.991	-0.122	-0.122	0.000	0.000	0.000	0.000
159	A	248	VAL	0	0.029	0.010	15.390	-0.089	-0.089	0.000	0.000	0.000	0.000
160	A	249	VAL	0	0.012	0.007	12.724	-0.069	-0.069	0.000	0.000	0.000	0.000
161	A	250	GLU	-1	-0.759	-0.882	8.708	-2.299	-2.299	0.000	0.000	0.000	0.000
162	A	251	MET	0	0.019	0.008	10.743	-0.284	-0.284	0.000	0.000	0.000	0.000
163	A	252	TYR	0	-0.068	-0.013	12.080	-0.089	-0.089	0.000	0.000	0.000	0.000
164	A	253	ARG	1	0.765	0.864	7.909	1.598	1.598	0.000	0.000	0.000	0.000
165	A	254	ALA	0	-0.025	0.000	7.431	-0.547	-0.547	0.000	0.000	0.000	0.000
166	A	255	THR	0	-0.042	-0.036	8.654	0.145	0.145	0.000	0.000	0.000	0.000
167	A	256	GLY	0	0.001	0.011	10.807	0.111	0.111	0.000	0.000	0.000	0.000
168	A	257	ASN	0	-0.007	-0.004	11.768	0.197	0.197	0.000	0.000	0.000	0.000
169	A	258	PRO	0	0.023	0.001	15.289	0.002	0.002	0.000	0.000	0.000	0.000
170	A	259	ARG	1	0.912	0.960	17.485	0.446	0.446	0.000	0.000	0.000	0.000
171	A	260	TYR	0	-0.037	-0.063	14.808	0.024	0.024	0.000	0.000	0.000	0.000
172	A	261	LEU	0	-0.002	0.009	15.695	0.026	0.026	0.000	0.000	0.000	0.000
173	A	262	GLU	-1	-0.843	-0.924	17.640	-0.471	-0.471	0.000	0.000	0.000	0.000
174	A	263	LEU	0	-0.013	0.011	20.811	0.043	0.043	0.000	0.000	0.000	0.000
175	A	264	SER	0	-0.044	-0.031	18.653	0.025	0.025	0.000	0.000	0.000	0.000
176	A	265	LYS	1	0.883	0.920	20.332	0.568	0.568	0.000	0.000	0.000	0.000
177	A	266	ASN	0	0.047	0.026	22.631	0.047	0.047	0.000	0.000	0.000	0.000
178	A	267	LEU	0	-0.036	-0.017	22.579	0.028	0.028	0.000	0.000	0.000	0.000
179	A	268	ILE	0	-0.061	-0.027	21.360	0.025	0.025	0.000	0.000	0.000	0.000
180	A	269	ASP	-1	-0.872	-0.938	25.691	-0.328	-0.328	0.000	0.000	0.000	0.000
181	A	270	ILE	0	0.010	0.017	28.388	0.022	0.022	0.000	0.000	0.000	0.000
182	A	271	ARG	1	0.810	0.896	27.110	0.286	0.286	0.000	0.000	0.000	0.000
183	A	272	GLY	0	0.028	0.006	30.910	-0.001	-0.001	0.000	0.000	0.000	0.000
184	A	273	MET	0	-0.078	-0.023	33.304	0.012	0.012	0.000	0.000	0.000	0.000
185	A	274	VAL	0	-0.006	-0.013	35.504	-0.001	-0.001	0.000	0.000	0.000	0.000
186	A	275	GLU	-1	-0.919	-0.942	37.853	-0.127	-0.127	0.000	0.000	0.000	0.000
187	A	276	SER	0	-0.071	-0.045	40.345	0.001	0.001	0.000	0.000	0.000	0.000
188	A	277	GLY	0	0.077	0.063	37.047	-0.001	-0.001	0.000	0.000	0.000	0.000
189	A	278	THR	0	-0.090	-0.077	36.479	0.011	0.011	0.000	0.000	0.000	0.000
190	A	279	ASP	-1	-0.736	-0.870	35.682	-0.147	-0.147	0.000	0.000	0.000	0.000
191	A	280	ASP	-1	-0.843	-0.925	34.631	-0.139	-0.139	0.000	0.000	0.000	0.000
192	A	281	ASN	0	-0.051	-0.032	31.442	-0.008	-0.008	0.000	0.000	0.000	0.000
193	A	282	GLN	0	0.005	0.005	29.661	-0.025	-0.025	0.000	0.000	0.000	0.000
194	A	283	ASP	-1	-0.826	-0.920	31.451	-0.205	-0.205	0.000	0.000	0.000	0.000
195	A	284	ARG	1	0.791	0.914	33.666	0.130	0.130	0.000	0.000	0.000	0.000
196	A	285	ILE	0	0.000	-0.002	34.522	0.005	0.005	0.000	0.000	0.000	0.000
197	A	286	PRO	0	0.070	0.032	32.681	-0.010	-0.010	0.000	0.000	0.000	0.000
198	A	287	PHE	0	0.020	-0.001	25.350	0.001	0.001	0.000	0.000	0.000	0.000
199	A	288	ARG	1	0.766	0.846	25.554	0.345	0.345	0.000	0.000	0.000	0.000
200	A	289	ASP	-1	-0.860	-0.920	30.320	-0.187	-0.187	0.000	0.000	0.000	0.000
201	A	290	GLN	0	-0.087	-0.029	30.416	0.012	0.012	0.000	0.000	0.000	0.000
202	A	291	TYR	0	0.018	0.010	30.547	-0.016	-0.016	0.000	0.000	0.000	0.000
203	A	292	ARG	1	0.880	0.927	32.105	0.136	0.136	0.000	0.000	0.000	0.000
204	A	293	ALA	0	0.018	0.026	30.343	-0.010	-0.010	0.000	0.000	0.000	0.000
205	A	294	MET	0	-0.063	-0.031	31.587	0.010	0.010	0.000	0.000	0.000	0.000
206	A	295	GLY	0	0.015	0.019	32.583	0.010	0.010	0.000	0.000	0.000	0.000
207	A	296	HIS	0	0.085	0.036	31.236	-0.005	-0.005	0.000	0.000	0.000	0.000
208	A	297	ALA	0	0.025	0.001	30.077	-0.015	-0.015	0.000	0.000	0.000	0.000
209	A	298	VAL	0	-0.034	-0.003	26.401	-0.016	-0.016	0.000	0.000	0.000	0.000
210	A	299	ARG	1	0.907	0.964	26.201	0.145	0.145	0.000	0.000	0.000	0.000
211	A	300	ALA	0	0.027	0.022	26.614	-0.023	-0.023	0.000	0.000	0.000	0.000
212	A	301	ASN	0	-0.013	0.008	24.229	-0.026	-0.026	0.000	0.000	0.000	0.000
213	A	302	TYR	0	-0.019	-0.013	20.414	-0.012	-0.012	0.000	0.000	0.000	0.000
214	A	303	LEU	0	0.006	0.025	21.564	-0.046	-0.046	0.000	0.000	0.000	0.000
215	A	304	TYR	0	0.024	-0.006	22.342	-0.025	-0.025	0.000	0.000	0.000	0.000
216	A	305	ALA	0	0.007	-0.003	18.295	-0.031	-0.031	0.000	0.000	0.000	0.000
217	A	306	GLY	0	0.012	0.007	17.845	-0.066	-0.066	0.000	0.000	0.000	0.000
218	A	307	VAL	0	0.020	0.005	18.376	-0.059	-0.059	0.000	0.000	0.000	0.000
219	A	308	ALA	0	-0.022	-0.002	17.373	-0.027	-0.027	0.000	0.000	0.000	0.000
220	A	309	ASP	-1	-0.766	-0.879	13.227	-1.019	-1.019	0.000	0.000	0.000	0.000
221	A	310	VAL	0	0.012	0.008	14.781	-0.101	-0.101	0.000	0.000	0.000	0.000
222	A	311	TYR	0	-0.044	-0.020	17.126	-0.017	-0.017	0.000	0.000	0.000	0.000
223	A	312	ALA	0	0.015	-0.004	12.271	0.003	0.003	0.000	0.000	0.000	0.000
224	A	313	GLU	-1	-0.808	-0.856	11.291	-1.775	-1.775	0.000	0.000	0.000	0.000
225	A	314	THR	0	-0.039	-0.053	14.633	0.031	0.031	0.000	0.000	0.000	0.000
226	A	315	GLY	0	0.012	0.011	17.931	0.046	0.046	0.000	0.000	0.000	0.000
227	A	316	GLU	-1	-0.846	-0.908	19.366	-0.328	-0.328	0.000	0.000	0.000	0.000
228	A	317	GLN	0	0.006	-0.023	22.750	0.018	0.018	0.000	0.000	0.000	0.000
229	A	318	GLN	0	-0.061	-0.029	24.378	0.017	0.017	0.000	0.000	0.000	0.000
230	A	319	LEU	0	0.078	0.046	21.565	0.017	0.017	0.000	0.000	0.000	0.000
231	A	320	MET	0	0.026	0.025	19.542	0.022	0.022	0.000	0.000	0.000	0.000
232	A	321	LYS	1	0.966	0.987	23.568	0.244	0.244	0.000	0.000	0.000	0.000
233	A	322	ASN	0	-0.017	-0.006	26.529	0.005	0.005	0.000	0.000	0.000	0.000
234	A	323	LEU	0	0.005	-0.004	20.761	0.019	0.019	0.000	0.000	0.000	0.000
235	A	324	THR	0	-0.047	-0.040	24.120	0.025	0.025	0.000	0.000	0.000	0.000
236	A	325	SER	0	-0.002	0.000	26.130	0.020	0.020	0.000	0.000	0.000	0.000
237	A	326	ILE	0	0.022	0.020	26.993	0.017	0.017	0.000	0.000	0.000	0.000
238	A	327	TRP	0	-0.023	-0.020	23.820	0.017	0.017	0.000	0.000	0.000	0.000
239	A	328	ASN	0	-0.028	-0.018	26.668	0.024	0.024	0.000	0.000	0.000	0.000
240	A	329	ASP	-1	-0.758	-0.864	29.630	-0.118	-0.118	0.000	0.000	0.000	0.000
241	A	330	ILE	0	0.036	0.009	27.027	0.013	0.013	0.000	0.000	0.000	0.000
242	A	331	VAL	0	-0.004	-0.003	26.778	0.014	0.014	0.000	0.000	0.000	0.000
243	A	332	THR	0	-0.059	-0.040	30.081	0.015	0.015	0.000	0.000	0.000	0.000
244	A	333	ARG	1	0.794	0.887	33.339	0.119	0.119	0.000	0.000	0.000	0.000
245	A	334	LYS	1	0.846	0.949	33.106	0.132	0.132	0.000	0.000	0.000	0.000
246	A	335	MET	0	0.019	0.050	28.782	-0.009	-0.009	0.000	0.000	0.000	0.000
247	A	336	TYR	0	-0.018	-0.031	32.380	0.006	0.006	0.000	0.000	0.000	0.000
248	A	337	VAL	0	0.018	-0.001	31.975	-0.003	-0.003	0.000	0.000	0.000	0.000
249	A	338	THR	0	0.009	0.006	31.195	0.002	0.002	0.000	0.000	0.000	0.000
250	A	339	GLY	0	0.036	0.004	27.862	0.003	0.003	0.000	0.000	0.000	0.000
251	A	340	ALA	0	-0.016	0.001	28.166	-0.016	-0.016	0.000	0.000	0.000	0.000
252	A	341	CYS	0	-0.024	-0.013	28.690	-0.006	-0.006	0.000	0.000	0.000	0.000
253	A	342	GLY	0	0.043	0.024	30.990	-0.003	-0.003	0.000	0.000	0.000	0.000
254	A	343	ALA	0	0.036	0.019	33.981	0.008	0.008	0.000	0.000	0.000	0.000
255	A	344	LEU	0	-0.043	-0.003	37.528	0.008	0.008	0.000	0.000	0.000	0.000
256	A	345	TYR	0	0.009	0.003	38.167	-0.005	-0.005	0.000	0.000	0.000	0.000
257	A	346	ASP	-1	-0.859	-0.925	39.999	-0.080	-0.080	0.000	0.000	0.000	0.000
258	A	347	GLY	0	0.008	0.003	42.167	0.004	0.004	0.000	0.000	0.000	0.000
259	A	348	THR	0	-0.030	-0.017	43.158	-0.002	-0.002	0.000	0.000	0.000	0.000
260	A	349	SER	0	-0.041	0.005	39.401	0.001	0.001	0.000	0.000	0.000	0.000
261	A	350	PRO	0	0.014	-0.017	41.669	-0.002	-0.002	0.000	0.000	0.000	0.000
262	A	351	ASP	-1	-0.870	-0.941	42.895	-0.072	-0.072	0.000	0.000	0.000	0.000
263	A	352	GLY	0	0.020	-0.001	45.167	0.001	0.001	0.000	0.000	0.000	0.000
264	A	353	THR	0	-0.055	-0.029	44.593	0.002	0.002	0.000	0.000	0.000	0.000
265	A	354	CYS	0	-0.032	-0.006	46.563	-0.001	-0.001	0.000	0.000	0.000	0.000
266	A	355	TYR	0	0.023	0.001	48.605	0.004	0.004	0.000	0.000	0.000	0.000
267	A	356	GLU	-1	-0.883	-0.931	48.747	-0.092	-0.092	0.000	0.000	0.000	0.000
268	A	357	PRO	0	0.016	-0.015	49.416	-0.003	-0.003	0.000	0.000	0.000	0.000
269	A	358	ASP	-1	-0.879	-0.931	49.170	-0.084	-0.084	0.000	0.000	0.000	0.000
270	A	359	SER	0	-0.064	-0.026	45.580	-0.006	-0.006	0.000	0.000	0.000	0.000
271	A	360	ILE	0	-0.073	-0.016	44.466	-0.006	-0.006	0.000	0.000	0.000	0.000
272	A	361	GLN	0	0.043	0.037	40.152	-0.002	-0.002	0.000	0.000	0.000	0.000
273	A	362	LYS	1	0.952	0.956	42.915	0.089	0.089	0.000	0.000	0.000	0.000
274	A	363	VAL	0	-0.010	0.010	37.826	-0.007	-0.007	0.000	0.000	0.000	0.000
275	A	364	HIS	0	-0.068	-0.059	36.063	0.008	0.008	0.000	0.000	0.000	0.000
276	A	365	GLN	0	-0.059	-0.035	33.865	0.001	0.001	0.000	0.000	0.000	0.000
277	A	366	SER	0	0.021	0.003	33.817	-0.014	-0.014	0.000	0.000	0.000	0.000
278	A	367	TYR	0	-0.074	-0.057	28.150	0.015	0.015	0.000	0.000	0.000	0.000
279	A	368	GLY	0	0.081	0.046	35.096	0.002	0.002	0.000	0.000	0.000	0.000
280	A	369	ARG	1	0.908	0.943	37.838	0.063	0.063	0.000	0.000	0.000	0.000
281	A	370	PRO	0	-0.050	-0.044	37.999	0.000	0.000	0.000	0.000	0.000	0.000
282	A	371	TYR	0	-0.039	-0.025	38.275	0.003	0.003	0.000	0.000	0.000	0.000
283	A	372	GLN	0	0.031	0.044	39.675	0.001	0.001	0.000	0.000	0.000	0.000
284	A	373	LEU	0	-0.023	-0.017	36.133	-0.005	-0.005	0.000	0.000	0.000	0.000
285	A	374	PRO	0	0.024	0.025	39.714	0.006	0.006	0.000	0.000	0.000	0.000
286	A	375	ASN	0	0.025	0.006	40.207	-0.001	-0.001	0.000	0.000	0.000	0.000
287	A	376	SER	0	0.018	-0.001	40.936	0.000	0.000	0.000	0.000	0.000	0.000
288	A	377	THR	0	-0.005	-0.010	42.339	0.002	0.002	0.000	0.000	0.000	0.000
289	A	378	ALA	0	-0.020	0.017	37.065	-0.005	-0.005	0.000	0.000	0.000	0.000
290	A	379	HIS	0	-0.042	-0.011	34.798	0.002	0.002	0.000	0.000	0.000	0.000
291	A	380	ASN	0	-0.001	-0.019	32.513	-0.002	-0.002	0.000	0.000	0.000	0.000
292	A	381	GLU	-1	-0.779	-0.901	30.018	-0.109	-0.109	0.000	0.000	0.000	0.000
293	A	382	THR	0	0.039	0.013	27.005	-0.009	-0.009	0.000	0.000	0.000	0.000
294	A	383	CYS	0	-0.091	-0.047	25.683	-0.014	-0.014	0.000	0.000	0.000	0.000
295	A	384	ALA	0	0.050	0.036	25.275	-0.023	-0.023	0.000	0.000	0.000	0.000
296	A	385	ASN	0	0.019	0.000	26.141	-0.024	-0.024	0.000	0.000	0.000	0.000
297	A	386	ILE	0	0.004	0.008	20.922	-0.004	-0.004	0.000	0.000	0.000	0.000
298	A	387	GLY	0	0.022	0.018	21.283	-0.026	-0.026	0.000	0.000	0.000	0.000
299	A	388	ASN	0	0.021	-0.007	21.698	-0.047	-0.047	0.000	0.000	0.000	0.000
300	A	389	MET	0	-0.041	0.008	17.897	-0.011	-0.011	0.000	0.000	0.000	0.000
301	A	390	LEU	0	0.001	-0.006	16.157	-0.021	-0.021	0.000	0.000	0.000	0.000
302	A	391	PHE	0	0.013	-0.001	17.211	-0.058	-0.058	0.000	0.000	0.000	0.000
303	A	392	ASN	0	0.008	-0.024	18.570	-0.028	-0.028	0.000	0.000	0.000	0.000
304	A	393	TRP	0	0.029	0.016	10.930	0.077	0.077	0.000	0.000	0.000	0.000
305	A	394	ARG	1	0.926	0.974	13.551	0.656	0.656	0.000	0.000	0.000	0.000
306	A	395	MET	0	-0.043	-0.010	15.027	-0.054	-0.054	0.000	0.000	0.000	0.000
307	A	396	LEU	0	0.000	0.027	14.629	0.005	0.005	0.000	0.000	0.000	0.000
308	A	397	GLU	-1	-0.867	-0.942	9.376	-0.899	-0.899	0.000	0.000	0.000	0.000
309	A	398	VAL	0	0.039	0.002	12.816	-0.062	-0.062	0.000	0.000	0.000	0.000
310	A	399	THR	0	-0.087	-0.069	14.893	0.047	0.047	0.000	0.000	0.000	0.000
311	A	400	GLY	0	-0.017	-0.016	15.995	0.030	0.030	0.000	0.000	0.000	0.000
312	A	401	ASP	-1	-0.895	-0.947	16.812	-0.095	-0.095	0.000	0.000	0.000	0.000
313	A	402	ALA	0	0.039	0.005	19.793	-0.005	-0.005	0.000	0.000	0.000	0.000
314	A	403	LYS	1	0.913	0.971	20.898	0.175	0.175	0.000	0.000	0.000	0.000
315	A	404	TYR	0	-0.035	-0.020	19.145	0.003	0.003	0.000	0.000	0.000	0.000
316	A	405	ALA	0	0.051	0.019	18.239	0.001	0.001	0.000	0.000	0.000	0.000
317	A	406	GLU	-1	-0.812	-0.888	19.699	0.023	0.023	0.000	0.000	0.000	0.000
318	A	407	LEU	0	-0.012	0.004	22.945	0.014	0.014	0.000	0.000	0.000	0.000
319	A	408	VAL	0	0.009	0.015	17.522	0.002	0.002	0.000	0.000	0.000	0.000
320	A	409	GLU	-1	-0.810	-0.911	20.727	0.091	0.091	0.000	0.000	0.000	0.000
321	A	410	THR	0	-0.062	-0.048	22.716	0.013	0.013	0.000	0.000	0.000	0.000
322	A	411	CYS	0	-0.029	-0.009	23.237	0.003	0.003	0.000	0.000	0.000	0.000
323	A	412	LEU	0	0.020	0.020	19.964	0.005	0.005	0.000	0.000	0.000	0.000
324	A	413	TYR	0	0.016	-0.005	23.588	0.015	0.015	0.000	0.000	0.000	0.000
325	A	414	ASN	0	-0.078	-0.050	26.712	0.009	0.009	0.000	0.000	0.000	0.000
326	A	415	SER	0	-0.032	-0.022	27.720	-0.007	-0.007	0.000	0.000	0.000	0.000
327	A	416	VAL	0	0.020	0.022	23.042	-0.013	-0.013	0.000	0.000	0.000	0.000
328	A	417	LEU	0	0.000	0.006	26.119	0.005	0.005	0.000	0.000	0.000	0.000
329	A	418	SER	0	-0.001	-0.012	27.434	0.005	0.005	0.000	0.000	0.000	0.000
330	A	419	GLY	0	0.031	0.018	29.390	0.000	0.000	0.000	0.000	0.000	0.000
331	A	420	ILE	0	-0.072	-0.020	27.980	-0.006	-0.006	0.000	0.000	0.000	0.000
332	A	421	SER	0	-0.038	-0.032	30.882	0.001	0.001	0.000	0.000	0.000	0.000
333	A	422	LEU	0	0.004	-0.010	31.883	0.007	0.007	0.000	0.000	0.000	0.000
334	A	423	ASP	-1	-0.799	-0.881	32.731	0.057	0.057	0.000	0.000	0.000	0.000
335	A	424	GLY	0	-0.003	-0.004	30.607	0.004	0.004	0.000	0.000	0.000	0.000
336	A	425	LYS	1	0.998	1.011	30.996	-0.060	-0.060	0.000	0.000	0.000	0.000
337	A	426	LYS	1	0.937	0.970	33.634	-0.036	-0.036	0.000	0.000	0.000	0.000
338	A	427	TYR	0	0.034	-0.009	27.984	0.003	0.003	0.000	0.000	0.000	0.000
339	A	428	PHE	0	-0.025	-0.003	32.753	-0.001	-0.001	0.000	0.000	0.000	0.000
340	A	429	TYR	0	-0.039	-0.007	32.348	-0.003	-0.003	0.000	0.000	0.000	0.000
341	A	430	THR	0	-0.004	-0.012	33.081	-0.006	-0.006	0.000	0.000	0.000	0.000
342	A	431	ASN	0	-0.030	-0.007	31.369	0.018	0.018	0.000	0.000	0.000	0.000
343	A	432	PRO	0	0.048	0.039	34.877	-0.004	-0.004	0.000	0.000	0.000	0.000
344	A	433	LEU	0	0.023	0.005	35.452	0.005	0.005	0.000	0.000	0.000	0.000
345	A	434	ARG	1	0.897	0.936	39.033	0.023	0.023	0.000	0.000	0.000	0.000
346	A	435	ILE	0	-0.057	-0.015	41.795	-0.004	-0.004	0.000	0.000	0.000	0.000
347	A	436	SER	0	0.048	0.023	44.757	0.002	0.002	0.000	0.000	0.000	0.000
348	A	437	ALA	0	-0.023	-0.029	48.478	-0.002	-0.002	0.000	0.000	0.000	0.000
349	A	438	ASP	-1	-0.890	-0.930	50.998	-0.011	-0.011	0.000	0.000	0.000	0.000
350	A	439	LEU	0	-0.112	-0.046	46.677	-0.003	-0.003	0.000	0.000	0.000	0.000
351	A	440	PRO	0	0.023	0.013	50.894	0.000	0.000	0.000	0.000	0.000	0.000
352	A	441	TYR	0	-0.021	-0.009	46.944	-0.001	-0.001	0.000	0.000	0.000	0.000
353	A	442	THR	0	-0.011	-0.010	46.944	0.002	0.002	0.000	0.000	0.000	0.000
354	A	443	LEU	0	-0.028	-0.009	42.797	-0.003	-0.003	0.000	0.000	0.000	0.000
355	A	444	ARG	1	0.883	0.932	39.613	0.075	0.075	0.000	0.000	0.000	0.000
356	A	445	TRP	0	0.028	0.001	38.271	0.001	0.001	0.000	0.000	0.000	0.000
357	A	446	PRO	0	0.021	0.015	38.883	0.002	0.002	0.000	0.000	0.000	0.000
358	A	447	LYS	1	0.878	0.934	39.619	0.037	0.037	0.000	0.000	0.000	0.000
359	A	448	GLU	-1	-0.903	-0.943	40.539	0.006	0.006	0.000	0.000	0.000	0.000
360	A	449	ARG	1	0.766	0.904	33.548	-0.015	-0.015	0.000	0.000	0.000	0.000
361	A	450	THR	0	0.033	0.004	36.827	0.005	0.005	0.000	0.000	0.000	0.000
362	A	451	GLU	-1	-0.927	-0.956	35.739	0.020	0.020	0.000	0.000	0.000	0.000
363	A	452	TYR	0	-0.047	-0.017	36.287	-0.001	-0.001	0.000	0.000	0.000	0.000
364	A	453	ILE	0	0.023	0.007	31.044	-0.006	-0.006	0.000	0.000	0.000	0.000
365	A	454	SER	0	-0.006	-0.025	33.944	-0.007	-0.007	0.000	0.000	0.000	0.000
366	A	455	CYS	0	0.008	0.017	35.433	-0.006	-0.006	0.000	0.000	0.000	0.000
367	A	456	PHE	0	-0.022	-0.001	32.729	-0.009	-0.009	0.000	0.000	0.000	0.000
368	A	457	CYS	0	0.097	0.046	29.187	0.000	0.000	0.000	0.000	0.000	0.000
369	A	459	PRO	0	0.045	0.031	27.070	-0.003	-0.003	0.000	0.000	0.000	0.000
370	A	460	PRO	0	0.078	0.033	26.000	0.008	0.008	0.000	0.000	0.000	0.000
371	A	461	ASN	0	-0.029	-0.023	21.921	-0.004	-0.004	0.000	0.000	0.000	0.000
372	A	462	THR	0	0.019	-0.001	22.697	0.001	0.001	0.000	0.000	0.000	0.000
373	A	463	LEU	0	-0.001	0.003	23.667	0.011	0.011	0.000	0.000	0.000	0.000
374	A	464	ARG	1	0.823	0.916	17.978	0.253	0.253	0.000	0.000	0.000	0.000
375	A	465	THR	0	-0.005	0.004	18.953	0.001	0.001	0.000	0.000	0.000	0.000
376	A	466	LEU	0	-0.017	-0.013	19.207	0.028	0.028	0.000	0.000	0.000	0.000
377	A	467	CYS	0	-0.067	-0.027	19.888	0.038	0.038	0.000	0.000	0.000	0.000
378	A	468	GLN	0	-0.023	-0.006	15.220	0.042	0.042	0.000	0.000	0.000	0.000
379	A	469	ALA	0	0.029	0.025	15.570	0.021	0.021	0.000	0.000	0.000	0.000
380	A	470	GLN	0	0.039	0.001	14.513	-0.070	-0.070	0.000	0.000	0.000	0.000
381	A	471	ASN	0	-0.052	-0.034	11.000	0.210	0.210	0.000	0.000	0.000	0.000
382	A	472	TYR	0	-0.014	-0.005	11.858	-0.085	-0.085	0.000	0.000	0.000	0.000
383	A	473	ALA	0	-0.012	0.010	14.463	-0.034	-0.034	0.000	0.000	0.000	0.000
384	A	474	TYR	0	-0.013	-0.041	12.030	-0.039	-0.039	0.000	0.000	0.000	0.000
385	A	475	THR	0	-0.007	-0.007	9.910	0.021	0.021	0.000	0.000	0.000	0.000
386	A	476	LEU	0	-0.025	-0.018	6.003	0.217	0.217	0.000	0.000	0.000	0.000
387	A	477	SER	0	0.091	0.042	9.530	-0.270	-0.270	0.000	0.000	0.000	0.000
388	A	478	PRO	0	-0.024	-0.026	10.199	0.198	0.198	0.000	0.000	0.000	0.000
389	A	479	GLU	-1	-0.914	-0.959	11.468	0.027	0.027	0.000	0.000	0.000	0.000
390	A	480	GLY	0	-0.042	-0.018	12.892	0.057	0.057	0.000	0.000	0.000	0.000
391	A	481	ILE	0	-0.016	0.001	11.542	0.006	0.006	0.000	0.000	0.000	0.000
392	A	482	TYR	0	0.015	0.014	12.997	-0.066	-0.066	0.000	0.000	0.000	0.000
393	A	483	CYS	0	-0.031	-0.016	14.774	0.078	0.078	0.000	0.000	0.000	0.000
394	A	484	ASN	0	0.012	0.033	14.106	-0.087	-0.087	0.000	0.000	0.000	0.000
395	A	485	LEU	0	-0.021	-0.018	17.562	-0.039	-0.039	0.000	0.000	0.000	0.000
396	A	486	TYR	0	-0.010	-0.030	19.255	0.056	0.056	0.000	0.000	0.000	0.000
397	A	487	GLY	0	0.030	0.004	21.809	-0.030	-0.030	0.000	0.000	0.000	0.000
398	A	488	ALA	0	-0.030	0.000	20.977	0.043	0.043	0.000	0.000	0.000	0.000
399	A	489	ASN	0	0.012	0.017	17.236	0.072	0.072	0.000	0.000	0.000	0.000
400	A	490	THR	0	-0.001	0.011	16.504	-0.025	-0.025	0.000	0.000	0.000	0.000
401	A	491	LEU	0	0.045	0.029	9.968	0.041	0.041	0.000	0.000	0.000	0.000
402	A	492	THR	0	-0.034	-0.028	10.815	-0.220	-0.220	0.000	0.000	0.000	0.000
403	A	493	THR	0	0.046	0.045	6.589	0.773	0.773	0.000	0.000	0.000	0.000
404	A	494	ASN	0	0.006	-0.009	6.120	-0.991	-0.991	0.000	0.000	0.000	0.000
405	A	495	TRP	0	0.018	0.002	6.688	0.173	0.173	0.000	0.000	0.000	0.000
406	A	496	LYS	1	0.912	0.951	7.563	-0.637	-0.637	0.000	0.000	0.000	0.000
407	A	497	ASP	-1	-0.881	-0.922	8.669	1.171	1.171	0.000	0.000	0.000	0.000
408	A	498	LYS	1	0.840	0.918	10.267	-0.732	-0.732	0.000	0.000	0.000	0.000
409	A	499	GLY	0	0.015	0.007	10.931	-0.166	-0.166	0.000	0.000	0.000	0.000
410	A	500	GLU	-1	-0.937	-0.972	10.871	1.637	1.637	0.000	0.000	0.000	0.000
411	A	501	LEU	0	-0.059	-0.027	11.298	-0.268	-0.268	0.000	0.000	0.000	0.000
412	A	502	ALA	0	-0.017	-0.010	12.071	0.179	0.179	0.000	0.000	0.000	0.000
413	A	503	LEU	0	-0.063	-0.036	14.645	-0.129	-0.129	0.000	0.000	0.000	0.000
414	A	504	VAL	0	0.025	-0.001	17.008	0.055	0.055	0.000	0.000	0.000	0.000
415	A	505	GLN	0	0.034	0.025	18.670	-0.100	-0.100	0.000	0.000	0.000	0.000
416	A	506	GLU	-1	-0.924	-0.984	21.069	0.318	0.318	0.000	0.000	0.000	0.000
417	A	507	THR	0	-0.008	-0.043	24.078	-0.021	-0.021	0.000	0.000	0.000	0.000
418	A	508	ASP	-1	-0.837	-0.921	26.767	0.168	0.168	0.000	0.000	0.000	0.000
419	A	509	TYR	0	-0.072	-0.002	24.931	-0.021	-0.021	0.000	0.000	0.000	0.000
420	A	510	PRO	0	-0.015	-0.024	27.089	0.015	0.015	0.000	0.000	0.000	0.000
421	A	511	TRP	0	-0.005	-0.010	28.749	-0.023	-0.023	0.000	0.000	0.000	0.000
422	A	512	GLU	-1	-0.921	-0.967	30.927	0.120	0.120	0.000	0.000	0.000	0.000
423	A	513	GLY	0	0.021	0.006	29.621	0.009	0.009	0.000	0.000	0.000	0.000
424	A	514	ASN	0	0.015	0.016	29.718	-0.007	-0.007	0.000	0.000	0.000	0.000
425	A	515	VAL	0	-0.011	0.005	22.945	0.013	0.013	0.000	0.000	0.000	0.000
426	A	516	ARG	1	0.895	0.967	25.200	-0.256	-0.256	0.000	0.000	0.000	0.000
427	A	517	VAL	0	-0.013	0.003	19.007	0.028	0.028	0.000	0.000	0.000	0.000
428	A	518	THR	0	0.026	0.006	21.434	-0.037	-0.037	0.000	0.000	0.000	0.000
429	A	519	LEU	0	0.034	0.025	17.562	0.071	0.071	0.000	0.000	0.000	0.000
430	A	520	ASN	0	-0.015	0.004	18.415	-0.096	-0.096	0.000	0.000	0.000	0.000
431	A	521	LYS	1	0.903	0.937	15.937	-0.849	-0.849	0.000	0.000	0.000	0.000
432	A	522	VAL	0	0.071	0.048	16.222	0.076	0.076	0.000	0.000	0.000	0.000
433	A	523	PRO	0	0.023	0.025	13.150	-0.081	-0.081	0.000	0.000	0.000	0.000
434	A	524	ARG	1	0.955	0.943	16.261	-0.522	-0.522	0.000	0.000	0.000	0.000
435	A	525	LYS	1	0.953	0.979	17.354	-0.392	-0.392	0.000	0.000	0.000	0.000
436	A	526	ALA	0	0.011	0.022	15.270	-0.029	-0.029	0.000	0.000	0.000	0.000
437	A	527	GLY	0	0.011	0.007	16.901	-0.036	-0.036	0.000	0.000	0.000	0.000
438	A	528	ALA	0	-0.030	-0.021	19.483	0.028	0.028	0.000	0.000	0.000	0.000
439	A	529	PHE	0	-0.009	-0.008	15.635	0.011	0.011	0.000	0.000	0.000	0.000
440	A	530	SER	0	0.015	-0.012	17.140	0.026	0.026	0.000	0.000	0.000	0.000
441	A	531	LEU	0	-0.056	-0.014	16.436	0.068	0.068	0.000	0.000	0.000	0.000
442	A	532	PHE	0	0.020	-0.002	16.133	-0.036	-0.036	0.000	0.000	0.000	0.000
443	A	533	PHE	0	0.018	-0.003	18.822	0.041	0.041	0.000	0.000	0.000	0.000
444	A	534	ARG	1	0.842	0.938	20.189	-0.068	-0.068	0.000	0.000	0.000	0.000
445	A	535	ILE	0	0.012	0.032	21.991	0.023	0.023	0.000	0.000	0.000	0.000
446	A	536	PRO	0	-0.001	-0.014	25.030	-0.021	-0.021	0.000	0.000	0.000	0.000
447	A	537	GLU	-1	-0.940	-0.963	26.643	-0.050	-0.050	0.000	0.000	0.000	0.000
448	A	538	TRP	0	-0.023	-0.014	27.486	0.002	0.002	0.000	0.000	0.000	0.000
449	A	539	CYS	0	-0.072	-0.008	29.762	0.007	0.007	0.000	0.000	0.000	0.000
450	A	540	GLY	0	0.015	0.002	31.626	-0.004	-0.004	0.000	0.000	0.000	0.000
451	A	541	LYS	1	0.889	0.941	34.146	-0.040	-0.040	0.000	0.000	0.000	0.000
452	A	542	ALA	0	0.082	0.026	29.801	0.004	0.004	0.000	0.000	0.000	0.000
453	A	543	ALA	0	-0.014	0.006	31.551	-0.007	-0.007	0.000	0.000	0.000	0.000
454	A	544	LEU	0	0.049	0.024	25.711	0.011	0.011	0.000	0.000	0.000	0.000
455	A	545	THR	0	-0.032	-0.008	28.793	-0.006	-0.006	0.000	0.000	0.000	0.000
456	A	546	VAL	0	-0.005	-0.028	25.848	0.017	0.017	0.000	0.000	0.000	0.000
457	A	547	ASN	0	-0.065	-0.058	27.092	0.000	0.000	0.000	0.000	0.000	0.000
458	A	548	GLY	0	0.055	0.039	29.641	-0.008	-0.008	0.000	0.000	0.000	0.000
459	A	549	GLN	0	-0.057	-0.025	31.745	-0.012	-0.012	0.000	0.000	0.000	0.000
460	A	550	PRO	0	0.024	0.009	31.535	0.009	0.009	0.000	0.000	0.000	0.000
461	A	551	VAL	0	-0.023	0.008	27.877	-0.001	-0.001	0.000	0.000	0.000	0.000
462	A	552	SER	0	-0.009	-0.006	31.170	-0.005	-0.005	0.000	0.000	0.000	0.000
463	A	553	MET	0	-0.032	-0.019	29.259	0.006	0.006	0.000	0.000	0.000	0.000
464	A	554	ASN	0	-0.046	-0.020	28.392	-0.016	-0.016	0.000	0.000	0.000	0.000
465	A	555	ALA	0	0.021	0.013	26.581	-0.009	-0.009	0.000	0.000	0.000	0.000
466	A	556	LYS	1	0.973	0.990	28.564	0.035	0.035	0.000	0.000	0.000	0.000
467	A	557	ALA	0	0.058	0.033	28.079	0.004	0.004	0.000	0.000	0.000	0.000
468	A	558	ASN	0	0.006	-0.006	25.509	-0.009	-0.009	0.000	0.000	0.000	0.000
469	A	559	THR	0	-0.050	-0.028	23.706	-0.017	-0.017	0.000	0.000	0.000	0.000
470	A	560	TYR	0	-0.002	-0.045	17.015	0.007	0.007	0.000	0.000	0.000	0.000
471	A	561	ALA	0	-0.010	0.002	22.222	-0.012	-0.012	0.000	0.000	0.000	0.000
472	A	562	GLU	-1	-0.849	-0.895	20.476	0.081	0.081	0.000	0.000	0.000	0.000
473	A	563	VAL	0	-0.018	-0.012	21.540	-0.006	-0.006	0.000	0.000	0.000	0.000
474	A	564	ASN	0	0.050	0.027	20.591	0.051	0.051	0.000	0.000	0.000	0.000
475	A	565	ARG	1	0.920	0.956	21.551	-0.220	-0.220	0.000	0.000	0.000	0.000
476	A	566	THR	0	-0.020	-0.003	21.224	0.012	0.012	0.000	0.000	0.000	0.000
477	A	567	TRP	0	-0.047	-0.026	18.872	-0.007	-0.007	0.000	0.000	0.000	0.000
478	A	568	LYS	1	0.898	0.939	20.910	-0.250	-0.250	0.000	0.000	0.000	0.000
479	A	569	LYS	1	0.955	0.960	21.511	-0.468	-0.468	0.000	0.000	0.000	0.000
480	A	570	GLY	0	-0.039	-0.022	22.452	-0.037	-0.037	0.000	0.000	0.000	0.000
481	A	571	ASP	-1	-0.813	-0.870	22.838	0.294	0.294	0.000	0.000	0.000	0.000
482	A	572	VAL	0	0.017	0.003	23.502	0.033	0.033	0.000	0.000	0.000	0.000
483	A	573	VAL	0	-0.030	-0.005	22.436	-0.030	-0.030	0.000	0.000	0.000	0.000
484	A	574	GLU	-1	-0.872	-0.942	25.004	0.215	0.215	0.000	0.000	0.000	0.000
485	A	575	LEU	0	-0.020	0.003	24.689	-0.018	-0.018	0.000	0.000	0.000	0.000
486	A	576	VAL	0	0.014	0.008	27.507	0.007	0.007	0.000	0.000	0.000	0.000
487	A	577	MET	0	-0.035	-0.018	26.031	-0.016	-0.016	0.000	0.000	0.000	0.000
488	A	578	ASP	-1	-0.883	-0.935	31.076	0.071	0.071	0.000	0.000	0.000	0.000
489	A	579	MET	0	-0.069	-0.032	30.128	-0.006	-0.006	0.000	0.000	0.000	0.000
490	A	580	PRO	0	-0.022	-0.010	34.430	0.002	0.002	0.000	0.000	0.000	0.000
491	A	581	VAL	0	0.008	-0.001	36.738	0.000	0.000	0.000	0.000	0.000	0.000
492	A	582	CYS	0	-0.049	-0.022	36.788	-0.003	-0.003	0.000	0.000	0.000	0.000
493	A	583	LEU	0	0.009	0.005	38.867	0.000	0.000	0.000	0.000	0.000	0.000
494	A	584	LEU	0	-0.023	-0.011	34.944	-0.001	-0.001	0.000	0.000	0.000	0.000
495	A	585	GLU	-1	-0.888	-0.950	39.693	-0.021	-0.021	0.000	0.000	0.000	0.000
496	A	586	ALA	0	0.008	-0.003	39.668	-0.003	-0.003	0.000	0.000	0.000	0.000
497	A	587	HIS	0	0.020	0.002	39.547	0.004	0.004	0.000	0.000	0.000	0.000
498	A	588	PRO	0	-0.003	-0.014	41.475	0.001	0.001	0.000	0.000	0.000	0.000
499	A	589	LEU	0	-0.020	-0.020	42.894	0.001	0.001	0.000	0.000	0.000	0.000
500	A	590	ALA	0	0.019	0.031	40.771	-0.003	-0.003	0.000	0.000	0.000	0.000
501	A	591	GLU	-1	-0.927	-0.968	42.832	-0.042	-0.042	0.000	0.000	0.000	0.000
502	A	592	GLU	-1	-0.885	-0.954	43.153	-0.051	-0.051	0.000	0.000	0.000	0.000
503	A	593	ILE	0	-0.050	-0.024	39.895	0.004	0.004	0.000	0.000	0.000	0.000
504	A	594	ARG	1	0.979	1.003	44.145	0.036	0.036	0.000	0.000	0.000	0.000
505	A	595	ASN	0	-0.077	-0.047	46.527	0.002	0.002	0.000	0.000	0.000	0.000
506	A	596	GLN	0	-0.022	-0.002	44.957	0.004	0.004	0.000	0.000	0.000	0.000
507	A	597	VAL	0	-0.035	-0.014	42.678	-0.002	-0.002	0.000	0.000	0.000	0.000
508	A	598	VAL	0	0.038	0.034	37.303	0.001	0.001	0.000	0.000	0.000	0.000
509	A	599	VAL	0	0.024	0.008	39.001	0.001	0.001	0.000	0.000	0.000	0.000
510	A	600	LYS	1	0.957	0.984	30.041	0.001	0.001	0.000	0.000	0.000	0.000
511	A	601	ARG	1	0.910	0.950	34.455	-0.075	-0.075	0.000	0.000	0.000	0.000
512	A	602	GLY	0	0.045	0.021	31.356	0.006	0.006	0.000	0.000	0.000	0.000
513	A	603	PRO	0	-0.026	-0.003	27.316	-0.013	-0.013	0.000	0.000	0.000	0.000
514	A	604	LEU	0	-0.029	-0.005	29.276	-0.011	-0.011	0.000	0.000	0.000	0.000
515	A	605	VAL	0	-0.008	-0.012	31.555	-0.002	-0.002	0.000	0.000	0.000	0.000
516	A	606	TYR	0	-0.088	-0.076	34.060	0.006	0.006	0.000	0.000	0.000	0.000
517	A	607	CYS	0	-0.080	-0.021	37.216	-0.008	-0.008	0.000	0.000	0.000	0.000
518	A	608	LEU	0	0.047	0.018	39.887	0.006	0.006	0.000	0.000	0.000	0.000
519	A	609	GLU	-1	-0.747	-0.899	41.284	0.016	0.016	0.000	0.000	0.000	0.000
520	A	610	SER	0	0.034	0.013	44.590	0.002	0.002	0.000	0.000	0.000	0.000
521	A	611	MET	0	-0.016	-0.005	45.220	0.000	0.000	0.000	0.000	0.000	0.000
522	A	612	ASP	-1	-0.843	-0.880	43.873	0.037	0.037	0.000	0.000	0.000	0.000
523	A	613	ILE	0	-0.008	-0.002	47.511	0.000	0.000	0.000	0.000	0.000	0.000
524	A	614	ALA	0	-0.009	-0.007	50.590	0.000	0.000	0.000	0.000	0.000	0.000
525	A	615	ASN	0	-0.023	-0.036	53.565	0.000	0.000	0.000	0.000	0.000	0.000
526	A	616	GLY	0	0.012	0.018	54.045	-0.001	-0.001	0.000	0.000	0.000	0.000
527	A	617	GLU	-1	-0.936	-0.956	54.955	0.008	0.008	0.000	0.000	0.000	0.000
528	A	618	LYS	1	0.972	0.970	53.468	0.003	0.003	0.000	0.000	0.000	0.000
529	A	619	ILE	0	0.045	0.005	46.085	0.000	0.000	0.000	0.000	0.000	0.000
530	A	620	ASP	-1	-0.909	-0.945	50.351	-0.009	-0.009	0.000	0.000	0.000	0.000
531	A	621	ASN	0	-0.071	-0.026	51.875	-0.003	-0.003	0.000	0.000	0.000	0.000
532	A	622	ILE	0	0.001	0.013	49.014	0.002	0.002	0.000	0.000	0.000	0.000
533	A	623	LEU	0	-0.023	-0.019	50.492	-0.002	-0.002	0.000	0.000	0.000	0.000
534	A	624	ILE	0	0.024	0.008	45.713	0.003	0.003	0.000	0.000	0.000	0.000
535	A	625	PRO	0	-0.020	-0.010	48.999	-0.003	-0.003	0.000	0.000	0.000	0.000
536	A	626	ALA	0	0.004	-0.025	47.646	0.002	0.002	0.000	0.000	0.000	0.000
537	A	627	ASP	-1	-0.960	-0.962	47.115	0.014	0.014	0.000	0.000	0.000	0.000
538	A	628	ILE	0	-0.014	0.001	46.213	0.003	0.003	0.000	0.000	0.000	0.000
539	A	629	LYS	1	0.929	0.957	46.826	-0.026	-0.026	0.000	0.000	0.000	0.000
540	A	630	LEU	0	-0.012	0.004	42.694	0.000	0.000	0.000	0.000	0.000	0.000
541	A	631	ILE	0	-0.012	-0.018	43.642	0.003	0.003	0.000	0.000	0.000	0.000
542	A	632	PRO	0	0.011	0.011	39.319	-0.001	-0.001	0.000	0.000	0.000	0.000
543	A	633	LYS	1	0.931	0.973	41.101	-0.056	-0.056	0.000	0.000	0.000	0.000
544	A	634	LYS	1	0.914	0.966	34.596	-0.125	-0.125	0.000	0.000	0.000	0.000
545	A	635	THR	0	-0.051	-0.022	39.336	-0.006	-0.006	0.000	0.000	0.000	0.000
546	A	636	THR	0	0.013	0.004	38.655	0.004	0.004	0.000	0.000	0.000	0.000
547	A	637	ILE	0	-0.017	-0.009	38.129	-0.007	-0.007	0.000	0.000	0.000	0.000
548	A	638	GLU	-1	-0.918	-0.968	37.065	0.061	0.061	0.000	0.000	0.000	0.000
549	A	639	GLY	0	-0.026	-0.015	36.481	0.005	0.005	0.000	0.000	0.000	0.000
550	A	640	SER	0	-0.025	-0.039	32.500	0.008	0.008	0.000	0.000	0.000	0.000
551	A	641	SER	0	-0.051	-0.028	34.343	-0.010	-0.010	0.000	0.000	0.000	0.000
552	A	642	ILE	0	0.042	0.016	34.104	0.005	0.005	0.000	0.000	0.000	0.000
553	A	643	VAL	0	-0.045	-0.013	35.322	-0.002	-0.002	0.000	0.000	0.000	0.000
554	A	644	ALA	0	0.023	0.041	37.330	-0.006	-0.006	0.000	0.000	0.000	0.000
555	A	645	LEU	0	-0.024	-0.022	38.412	0.004	0.004	0.000	0.000	0.000	0.000
556	A	646	GLU	-1	-0.885	-0.946	42.158	0.045	0.045	0.000	0.000	0.000	0.000
557	A	647	GLY	0	0.042	0.010	45.955	0.001	0.001	0.000	0.000	0.000	0.000
558	A	648	LYS	1	0.861	0.953	48.560	-0.026	-0.026	0.000	0.000	0.000	0.000
559	A	649	ALA	0	0.013	0.023	49.811	-0.001	-0.001	0.000	0.000	0.000	0.000
560	A	650	ARG	1	0.921	0.937	51.505	-0.004	-0.004	0.000	0.000	0.000	0.000
561	A	651	LEU	0	-0.005	0.014	53.829	-0.001	-0.001	0.000	0.000	0.000	0.000
562	A	652	ALA	0	-0.042	-0.019	56.034	0.000	0.000	0.000	0.000	0.000	0.000
563	A	653	SER	0	-0.020	-0.019	57.894	0.001	0.001	0.000	0.000	0.000	0.000
564	A	654	SER	0	-0.026	-0.034	59.483	-0.001	-0.001	0.000	0.000	0.000	0.000
565	A	655	GLU	-1	-0.927	-0.944	60.993	-0.006	-0.006	0.000	0.000	0.000	0.000
566	A	656	SER	0	-0.021	-0.027	61.377	-0.001	-0.001	0.000	0.000	0.000	0.000
567	A	657	TRP	0	0.020	-0.010	57.560	-0.001	-0.001	0.000	0.000	0.000	0.000
568	A	658	GLU	-1	-0.933	-0.953	60.477	-0.013	-0.013	0.000	0.000	0.000	0.000
569	A	659	GLY	0	0.002	0.008	61.832	0.000	0.000	0.000	0.000	0.000	0.000
570	A	660	VAL	0	-0.052	-0.020	61.875	0.000	0.000	0.000	0.000	0.000	0.000
571	A	661	LEU	0	-0.003	0.010	57.193	0.000	0.000	0.000	0.000	0.000	0.000
572	A	662	TYR	0	-0.013	-0.022	57.912	0.000	0.000	0.000	0.000	0.000	0.000
573	A	663	ARG	1	0.949	0.979	60.095	0.010	0.010	0.000	0.000	0.000	0.000
574	A	664	PRO	0	-0.012	-0.014	62.708	0.000	0.000	0.000	0.000	0.000	0.000
575	A	665	VAL	0	-0.005	0.016	60.107	0.001	0.001	0.000	0.000	0.000	0.000
576	A	666	VAL	0	0.007	0.019	60.473	0.001	0.001	0.000	0.000	0.000	0.000
577	A	667	GLN	0	0.000	-0.004	61.589	-0.001	-0.001	0.000	0.000	0.000	0.000
578	A	668	ALA	0	0.008	-0.019	57.985	0.000	0.000	0.000	0.000	0.000	0.000
579	A	669	GLU	-1	-0.911	-0.961	59.455	0.004	0.004	0.000	0.000	0.000	0.000
580	A	670	LYS	1	0.973	1.003	59.853	-0.006	-0.006	0.000	0.000	0.000	0.000
581	A	671	THR	0	-0.037	-0.028	55.937	0.000	0.000	0.000	0.000	0.000	0.000
582	A	672	VAL	0	0.014	0.006	52.866	0.000	0.000	0.000	0.000	0.000	0.000
583	A	673	ASP	-1	-0.871	-0.925	51.676	0.028	0.028	0.000	0.000	0.000	0.000
584	A	674	ILE	0	-0.013	-0.013	46.396	-0.002	-0.002	0.000	0.000	0.000	0.000
585	A	675	ARG	1	0.936	0.966	43.710	-0.042	-0.042	0.000	0.000	0.000	0.000
586	A	676	LEU	0	-0.028	-0.004	41.021	-0.003	-0.003	0.000	0.000	0.000	0.000
587	A	677	ILE	0	0.033	0.006	38.431	0.008	0.008	0.000	0.000	0.000	0.000
588	A	678	PRO	0	0.022	0.008	33.635	-0.007	-0.007	0.000	0.000	0.000	0.000
589	A	679	TYR	0	-0.017	-0.040	32.753	0.000	0.000	0.000	0.000	0.000	0.000
590	A	680	TYR	0	0.038	0.006	30.598	-0.001	-0.001	0.000	0.000	0.000	0.000
591	A	681	ALA	0	-0.010	0.000	32.622	0.000	0.000	0.000	0.000	0.000	0.000
592	A	682	TRP	0	-0.001	0.006	35.172	0.002	0.002	0.000	0.000	0.000	0.000
593	A	683	GLY	0	0.046	0.023	37.236	0.000	0.000	0.000	0.000	0.000	0.000
594	A	684	ASN	0	-0.070	-0.047	35.482	0.002	0.002	0.000	0.000	0.000	0.000
595	A	685	ARG	1	0.774	0.856	39.506	-0.030	-0.030	0.000	0.000	0.000	0.000
596	A	686	GLY	0	0.019	0.022	43.177	-0.001	-0.001	0.000	0.000	0.000	0.000
597	A	687	LYS	1	0.974	0.993	44.280	0.001	0.001	0.000	0.000	0.000	0.000
598	A	688	GLY	0	-0.013	-0.013	46.006	0.003	0.003	0.000	0.000	0.000	0.000
599	A	689	GLU	-1	-0.913	-0.964	46.540	-0.007	-0.007	0.000	0.000	0.000	0.000
600	A	690	MET	0	-0.011	0.010	38.855	0.003	0.003	0.000	0.000	0.000	0.000
601	A	691	THR	0	0.003	-0.007	42.643	-0.007	-0.007	0.000	0.000	0.000	0.000
602	A	692	VAL	0	0.019	0.011	37.211	0.004	0.004	0.000	0.000	0.000	0.000
603	A	693	TRP	0	-0.009	-0.002	37.940	0.003	0.003	0.000	0.000	0.000	0.000
604	A	694	MET	0	0.020	0.012	42.480	0.001	0.001	0.000	0.000	0.000	0.000
605	A	695	PRO	0	0.071	0.037	45.919	-0.002	-0.002	0.000	0.000	0.000	0.000
606	A	696	LEU	0	0.017	0.025	46.250	0.003	0.003	0.000	0.000	0.000	0.000
607	A	697	ALA	0	-0.040	-0.015	49.053	-0.002	-0.002	0.000	0.000	0.000	0.000
608	A	698	ARG	1	0.973	0.989	47.328	0.016	0.016	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:22:SER)