FMO DATABASE

FMODB ID: R8RJ8

Calculation Name: 5BPT-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5BPT

Chain ID: A

ChEMBL ID:

UniProt ID: Q6NU36

Base Structure: X-ray

Registration Date: 2023-09-24

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

DOI:

IFIE MAP

IFIE Diagram

Modeling method

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

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	614
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-13533634.863909
FMO2-HF: Nuclear repulsion	13287136.318721
FMO2-HF: Total energy	-246498.545188
FMO2-MP2: Total energy	-247210.635569

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:2:PRO)

Summations of interaction energy for fragment #1(A:2:PRO)

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.
-3.417	0.593	0.049	-1.809	-2.251	-0.005

Interaction energy analysis for fragmet #1(A:2:PRO)

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 : -0.016

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	4	PHE	0	0.001	0.009	3.253	-0.937	1.520	-0.008	-1.180	-1.269	-0.002
4	A	5	ARG	1	0.881	0.938	4.339	1.120	1.221	0.000	-0.045	-0.057	0.000
5	A	6	GLN	0	-0.034	-0.018	6.492	-0.024	-0.024	0.000	0.000	0.000	0.000
6	A	7	VAL	0	-0.020	-0.015	8.900	-0.092	-0.092	0.000	0.000	0.000	0.000
7	A	8	GLY	0	0.013	-0.012	12.427	-0.080	-0.080	0.000	0.000	0.000	0.000
8	A	9	GLU	-1	-0.797	-0.850	12.914	0.672	0.672	0.000	0.000	0.000	0.000
9	A	10	LYS	1	0.792	0.894	15.468	-0.215	-0.215	0.000	0.000	0.000	0.000
10	A	11	GLN	0	0.026	0.012	19.117	0.010	0.010	0.000	0.000	0.000	0.000
11	A	12	LEU	0	-0.028	-0.004	21.666	-0.008	-0.008	0.000	0.000	0.000	0.000
12	A	13	PRO	0	-0.045	-0.017	24.343	0.000	0.000	0.000	0.000	0.000	0.000
13	A	14	HIS	0	0.015	0.015	27.696	-0.004	-0.004	0.000	0.000	0.000	0.000
14	A	15	GLU	-1	-0.791	-0.889	26.443	0.070	0.070	0.000	0.000	0.000	0.000
15	A	16	ILE	0	-0.021	-0.008	23.367	-0.005	-0.005	0.000	0.000	0.000	0.000
16	A	17	ILE	0	0.026	-0.008	25.938	-0.001	-0.001	0.000	0.000	0.000	0.000
17	A	18	PHE	0	0.078	0.030	26.416	-0.006	-0.006	0.000	0.000	0.000	0.000
18	A	19	LEU	0	0.002	-0.013	19.135	0.010	0.010	0.000	0.000	0.000	0.000
19	A	20	ALA	0	0.028	0.026	22.900	-0.010	-0.010	0.000	0.000	0.000	0.000
20	A	21	TRP	0	0.007	0.004	16.101	0.013	0.013	0.000	0.000	0.000	0.000
21	A	22	SER	0	-0.032	-0.008	22.169	-0.010	-0.010	0.000	0.000	0.000	0.000
22	A	23	PRO	0	0.014	0.012	23.363	-0.006	-0.006	0.000	0.000	0.000	0.000
23	A	24	LYS	1	0.878	0.930	24.766	0.028	0.028	0.000	0.000	0.000	0.000
24	A	25	ARG	1	0.837	0.886	24.212	-0.022	-0.022	0.000	0.000	0.000	0.000
25	A	26	ASP	-1	-0.773	-0.846	19.471	0.007	0.007	0.000	0.000	0.000	0.000
26	A	27	LEU	0	-0.066	-0.038	21.249	0.021	0.021	0.000	0.000	0.000	0.000
27	A	28	ILE	0	0.025	0.005	19.399	-0.010	-0.010	0.000	0.000	0.000	0.000
28	A	29	ALA	0	0.003	0.011	22.820	0.009	0.009	0.000	0.000	0.000	0.000
29	A	30	LEU	0	-0.012	-0.012	22.761	-0.002	-0.002	0.000	0.000	0.000	0.000
30	A	31	VAL	0	0.058	0.031	26.467	0.000	0.000	0.000	0.000	0.000	0.000
31	A	32	ASN	0	-0.057	-0.054	27.799	0.008	0.008	0.000	0.000	0.000	0.000
32	A	33	LYS	1	0.874	0.930	29.493	-0.052	-0.052	0.000	0.000	0.000	0.000
33	A	34	ALA	0	0.000	-0.004	31.881	-0.004	-0.004	0.000	0.000	0.000	0.000
34	A	35	GLY	0	0.060	0.025	34.074	-0.003	-0.003	0.000	0.000	0.000	0.000
35	A	36	GLU	-1	-0.905	-0.930	31.797	0.067	0.067	0.000	0.000	0.000	0.000
36	A	37	VAL	0	0.038	0.015	30.726	0.003	0.003	0.000	0.000	0.000	0.000
37	A	38	LEU	0	-0.061	-0.037	27.617	0.002	0.002	0.000	0.000	0.000	0.000
38	A	39	LEU	0	0.030	0.032	26.344	-0.002	-0.002	0.000	0.000	0.000	0.000
39	A	40	HIS	0	-0.012	-0.008	22.670	0.011	0.011	0.000	0.000	0.000	0.000
40	A	41	ARG	1	0.934	0.961	22.075	-0.097	-0.097	0.000	0.000	0.000	0.000
41	A	42	LEU	0	0.060	0.031	14.680	0.020	0.020	0.000	0.000	0.000	0.000
42	A	43	ALA	0	0.018	0.012	16.940	0.036	0.036	0.000	0.000	0.000	0.000
43	A	44	ASN	0	-0.021	-0.023	16.656	0.014	0.014	0.000	0.000	0.000	0.000
44	A	45	ILE	0	0.050	0.036	16.260	-0.012	-0.012	0.000	0.000	0.000	0.000
45	A	46	GLN	0	0.006	0.014	19.969	-0.012	-0.012	0.000	0.000	0.000	0.000
46	A	47	ARG	1	0.955	0.978	23.203	-0.099	-0.099	0.000	0.000	0.000	0.000
47	A	48	VAL	0	-0.081	-0.039	26.229	0.000	0.000	0.000	0.000	0.000	0.000
48	A	49	TRP	0	-0.015	-0.022	28.525	0.000	0.000	0.000	0.000	0.000	0.000
49	A	50	SER	0	-0.034	-0.032	30.203	0.007	0.007	0.000	0.000	0.000	0.000
50	A	51	LEU	0	0.002	0.021	32.566	-0.001	-0.001	0.000	0.000	0.000	0.000
51	A	52	PRO	0	0.002	0.003	35.363	0.001	0.001	0.000	0.000	0.000	0.000
52	A	53	PRO	0	0.000	0.018	36.544	-0.003	-0.003	0.000	0.000	0.000	0.000
53	A	54	ASN	0	-0.009	-0.005	39.206	-0.001	-0.001	0.000	0.000	0.000	0.000
54	A	55	GLU	-1	-0.836	-0.928	42.977	0.027	0.027	0.000	0.000	0.000	0.000
55	A	56	ASN	0	-0.073	-0.024	45.690	-0.001	-0.001	0.000	0.000	0.000	0.000
56	A	57	THR	0	-0.061	-0.054	43.085	-0.001	-0.001	0.000	0.000	0.000	0.000
57	A	58	GLY	0	0.032	0.020	41.756	-0.002	-0.002	0.000	0.000	0.000	0.000
58	A	59	LYS	1	0.849	0.931	38.677	-0.035	-0.035	0.000	0.000	0.000	0.000
59	A	60	GLU	-1	-0.906	-0.976	38.021	0.024	0.024	0.000	0.000	0.000	0.000
60	A	61	VAL	0	-0.041	-0.014	33.576	-0.003	-0.003	0.000	0.000	0.000	0.000
61	A	62	THR	0	0.001	-0.012	34.289	0.003	0.003	0.000	0.000	0.000	0.000
62	A	63	CYS	0	-0.082	-0.035	31.349	-0.001	-0.001	0.000	0.000	0.000	0.000
63	A	64	LEU	0	0.002	-0.008	28.238	0.002	0.002	0.000	0.000	0.000	0.000
64	A	65	ALA	0	0.015	0.004	30.480	-0.004	-0.004	0.000	0.000	0.000	0.000
65	A	66	TRP	0	-0.002	-0.008	25.648	0.001	0.001	0.000	0.000	0.000	0.000
66	A	67	ARG	1	0.805	0.888	30.186	0.001	0.001	0.000	0.000	0.000	0.000
67	A	68	PRO	0	0.002	-0.001	30.223	0.001	0.001	0.000	0.000	0.000	0.000
68	A	69	ASP	-1	-0.760	-0.861	30.262	-0.013	-0.013	0.000	0.000	0.000	0.000
69	A	70	GLY	0	0.027	0.032	29.533	0.004	0.004	0.000	0.000	0.000	0.000
70	A	71	LYS	1	0.803	0.863	30.397	-0.007	-0.007	0.000	0.000	0.000	0.000
71	A	72	ILE	0	-0.004	0.007	33.245	0.003	0.003	0.000	0.000	0.000	0.000
72	A	73	LEU	0	-0.055	-0.020	29.791	-0.002	-0.002	0.000	0.000	0.000	0.000
73	A	74	ALA	0	0.039	0.019	33.184	0.001	0.001	0.000	0.000	0.000	0.000
74	A	75	PHE	0	-0.001	-0.016	33.361	0.002	0.002	0.000	0.000	0.000	0.000
75	A	76	GLY	0	0.054	0.026	35.158	-0.002	-0.002	0.000	0.000	0.000	0.000
76	A	77	LEU	0	-0.059	-0.020	36.928	0.003	0.003	0.000	0.000	0.000	0.000
77	A	78	ALA	0	0.022	0.017	39.589	-0.002	-0.002	0.000	0.000	0.000	0.000
78	A	79	ASP	-1	-0.680	-0.833	41.200	0.019	0.019	0.000	0.000	0.000	0.000
79	A	80	THR	0	-0.117	-0.065	43.426	-0.001	-0.001	0.000	0.000	0.000	0.000
80	A	81	LYS	1	0.842	0.917	43.960	-0.006	-0.006	0.000	0.000	0.000	0.000
81	A	82	LYS	1	0.886	0.948	42.622	-0.017	-0.017	0.000	0.000	0.000	0.000
82	A	83	VAL	0	0.040	0.023	38.353	0.001	0.001	0.000	0.000	0.000	0.000
83	A	84	ILE	0	-0.037	-0.011	38.843	-0.001	-0.001	0.000	0.000	0.000	0.000
84	A	85	LEU	0	0.020	0.013	37.628	0.001	0.001	0.000	0.000	0.000	0.000
85	A	86	CYS	0	-0.041	-0.021	34.805	0.001	0.001	0.000	0.000	0.000	0.000
86	A	87	ASP	-1	-0.706	-0.828	35.729	0.016	0.016	0.000	0.000	0.000	0.000
87	A	88	VAL	0	0.006	0.010	30.542	0.003	0.003	0.000	0.000	0.000	0.000
88	A	89	GLU	-1	-0.815	-0.876	31.657	0.030	0.030	0.000	0.000	0.000	0.000
89	A	90	LYS	1	0.766	0.865	33.759	-0.018	-0.018	0.000	0.000	0.000	0.000
90	A	91	PRO	0	0.032	0.020	35.608	-0.002	-0.002	0.000	0.000	0.000	0.000
91	A	92	GLU	-1	-0.855	-0.918	36.658	0.021	0.021	0.000	0.000	0.000	0.000
92	A	93	SER	0	0.002	-0.014	39.504	-0.001	-0.001	0.000	0.000	0.000	0.000
93	A	94	LEU	0	-0.046	-0.023	39.386	0.000	0.000	0.000	0.000	0.000	0.000
94	A	95	HIS	0	0.052	0.022	41.953	0.000	0.000	0.000	0.000	0.000	0.000
95	A	96	SER	0	-0.053	-0.024	42.269	0.002	0.002	0.000	0.000	0.000	0.000
96	A	97	PHE	0	0.008	0.007	40.872	-0.001	-0.001	0.000	0.000	0.000	0.000
97	A	98	SER	0	0.029	0.003	44.440	0.001	0.001	0.000	0.000	0.000	0.000
98	A	99	LEU	0	-0.053	-0.006	42.346	-0.001	-0.001	0.000	0.000	0.000	0.000
99	A	100	GLU	-1	-0.795	-0.872	45.920	-0.002	-0.002	0.000	0.000	0.000	0.000
100	A	101	THR	0	-0.013	0.008	43.078	0.001	0.001	0.000	0.000	0.000	0.000
101	A	102	PRO	0	-0.016	0.007	42.241	0.000	0.000	0.000	0.000	0.000	0.000
102	A	103	ILE	0	-0.003	-0.004	36.948	-0.001	-0.001	0.000	0.000	0.000	0.000
103	A	104	SER	0	-0.008	0.008	36.842	0.003	0.003	0.000	0.000	0.000	0.000
104	A	105	CYS	0	-0.058	-0.030	32.686	0.000	0.000	0.000	0.000	0.000	0.000
105	A	106	MET	0	0.009	0.006	32.777	0.001	0.001	0.000	0.000	0.000	0.000
106	A	107	GLN	0	0.038	0.030	30.197	-0.001	-0.001	0.000	0.000	0.000	0.000
107	A	108	TRP	0	-0.016	-0.014	31.503	0.003	0.003	0.000	0.000	0.000	0.000
108	A	109	MET	0	-0.079	-0.006	31.314	-0.002	-0.002	0.000	0.000	0.000	0.000
109	A	110	GLU	-1	-0.790	-0.917	31.112	-0.032	-0.032	0.000	0.000	0.000	0.000
110	A	111	VAL	0	-0.018	0.002	33.636	-0.004	-0.004	0.000	0.000	0.000	0.000
111	A	112	ASN	0	0.006	-0.005	32.633	0.004	0.004	0.000	0.000	0.000	0.000
112	A	113	VAL	0	0.000	0.020	34.506	-0.002	-0.002	0.000	0.000	0.000	0.000
113	A	114	GLU	-1	-0.820	-0.911	36.179	-0.041	-0.041	0.000	0.000	0.000	0.000
114	A	115	ASN	0	0.007	-0.002	39.937	0.001	0.001	0.000	0.000	0.000	0.000
115	A	116	SER	0	0.018	0.007	42.594	0.003	0.003	0.000	0.000	0.000	0.000
116	A	117	VAL	0	0.052	0.036	45.782	0.001	0.001	0.000	0.000	0.000	0.000
117	A	118	LEU	0	-0.001	0.022	41.581	0.002	0.002	0.000	0.000	0.000	0.000
118	A	119	THR	0	0.049	0.013	41.810	0.001	0.001	0.000	0.000	0.000	0.000
119	A	120	SER	0	-0.102	-0.057	44.125	0.002	0.002	0.000	0.000	0.000	0.000
120	A	121	PHE	0	0.021	0.001	45.232	0.002	0.002	0.000	0.000	0.000	0.000
121	A	122	TYR	0	0.019	-0.005	40.027	0.002	0.002	0.000	0.000	0.000	0.000
122	A	123	ASN	0	0.046	0.029	44.665	0.001	0.001	0.000	0.000	0.000	0.000
123	A	124	ALA	0	0.033	0.021	46.685	0.001	0.001	0.000	0.000	0.000	0.000
124	A	125	GLU	-1	-0.771	-0.866	46.613	-0.009	-0.009	0.000	0.000	0.000	0.000
125	A	126	ASP	-1	-0.902	-0.940	43.205	-0.014	-0.014	0.000	0.000	0.000	0.000
126	A	127	GLU	-1	-0.980	-1.004	46.682	-0.014	-0.014	0.000	0.000	0.000	0.000
127	A	128	ALA	0	-0.008	-0.004	49.929	0.001	0.001	0.000	0.000	0.000	0.000
128	A	129	ASN	0	-0.093	-0.086	47.540	0.002	0.002	0.000	0.000	0.000	0.000
129	A	130	VAL	0	-0.063	-0.008	48.128	0.001	0.001	0.000	0.000	0.000	0.000
130	A	131	LEU	0	-0.045	-0.020	49.988	0.001	0.001	0.000	0.000	0.000	0.000
131	A	132	LEU	0	-0.041	-0.012	52.928	0.001	0.001	0.000	0.000	0.000	0.000
132	A	133	PRO	0	-0.029	-0.017	53.579	0.001	0.001	0.000	0.000	0.000	0.000
133	A	134	LYS	1	0.802	0.900	48.276	-0.003	-0.003	0.000	0.000	0.000	0.000
134	A	135	LEU	0	0.008	0.004	53.389	0.000	0.000	0.000	0.000	0.000	0.000
135	A	136	PRO	0	0.003	0.006	54.930	0.001	0.001	0.000	0.000	0.000	0.000
136	A	137	ALA	0	0.058	0.045	54.080	0.000	0.000	0.000	0.000	0.000	0.000
137	A	138	LEU	0	-0.001	0.013	54.120	0.000	0.000	0.000	0.000	0.000	0.000
138	A	139	PRO	0	-0.046	-0.011	54.523	0.001	0.001	0.000	0.000	0.000	0.000
139	A	140	LYS	1	0.862	0.904	49.071	-0.016	-0.016	0.000	0.000	0.000	0.000
140	A	141	ASN	0	-0.044	-0.044	54.618	0.000	0.000	0.000	0.000	0.000	0.000
141	A	142	TYR	0	0.031	0.008	54.894	0.001	0.001	0.000	0.000	0.000	0.000
142	A	143	THR	0	0.046	0.038	55.170	0.001	0.001	0.000	0.000	0.000	0.000
143	A	144	ALA	0	-0.027	0.005	53.486	0.000	0.000	0.000	0.000	0.000	0.000
144	A	145	THR	0	0.008	-0.015	49.153	0.001	0.001	0.000	0.000	0.000	0.000
145	A	146	ALA	0	0.000	0.005	45.833	-0.001	-0.001	0.000	0.000	0.000	0.000
146	A	147	LYS	1	0.759	0.867	44.384	-0.019	-0.019	0.000	0.000	0.000	0.000
147	A	148	ILE	0	0.048	0.024	45.427	0.000	0.000	0.000	0.000	0.000	0.000
148	A	149	PHE	0	0.035	0.012	47.427	0.000	0.000	0.000	0.000	0.000	0.000
149	A	150	SER	0	-0.055	-0.037	49.098	0.000	0.000	0.000	0.000	0.000	0.000
150	A	151	GLU	-1	-0.793	-0.870	49.132	0.006	0.006	0.000	0.000	0.000	0.000
151	A	152	GLU	-1	-0.804	-0.885	45.697	0.019	0.019	0.000	0.000	0.000	0.000
152	A	153	LYS	1	0.829	0.909	42.834	-0.017	-0.017	0.000	0.000	0.000	0.000
153	A	154	SER	0	0.003	-0.017	42.033	-0.002	-0.002	0.000	0.000	0.000	0.000
154	A	155	ASP	-1	-0.885	-0.947	43.416	0.006	0.006	0.000	0.000	0.000	0.000
155	A	156	GLU	-1	-0.719	-0.837	41.172	0.013	0.013	0.000	0.000	0.000	0.000
156	A	157	ILE	0	-0.008	0.005	43.213	-0.001	-0.001	0.000	0.000	0.000	0.000
157	A	158	LEU	0	0.004	0.003	43.926	-0.001	-0.001	0.000	0.000	0.000	0.000
158	A	159	LYS	1	0.767	0.877	37.286	-0.014	-0.014	0.000	0.000	0.000	0.000
159	A	160	LEU	0	-0.017	-0.016	39.515	-0.001	-0.001	0.000	0.000	0.000	0.000
160	A	161	LEU	0	-0.022	-0.011	41.123	-0.001	-0.001	0.000	0.000	0.000	0.000
161	A	162	GLY	0	0.018	0.016	38.881	0.000	0.000	0.000	0.000	0.000	0.000
162	A	163	ASP	-1	-0.833	-0.913	37.380	-0.023	-0.023	0.000	0.000	0.000	0.000
163	A	164	ALA	0	0.044	0.032	39.581	0.001	0.001	0.000	0.000	0.000	0.000
164	A	165	ARG	1	0.754	0.866	35.446	0.039	0.039	0.000	0.000	0.000	0.000
165	A	166	LEU	0	0.001	0.008	39.086	0.002	0.002	0.000	0.000	0.000	0.000
166	A	167	ASN	0	0.005	-0.003	35.857	-0.001	-0.001	0.000	0.000	0.000	0.000
167	A	168	ALA	0	0.015	-0.001	36.668	0.002	0.002	0.000	0.000	0.000	0.000
168	A	169	LEU	0	-0.016	0.012	35.296	-0.002	-0.002	0.000	0.000	0.000	0.000
169	A	170	VAL	0	0.009	-0.007	35.605	0.001	0.001	0.000	0.000	0.000	0.000
170	A	171	LEU	0	-0.013	-0.009	36.273	0.001	0.001	0.000	0.000	0.000	0.000
171	A	172	GLY	0	0.093	0.024	37.754	-0.002	-0.002	0.000	0.000	0.000	0.000
172	A	173	GLY	0	0.052	0.009	38.453	0.003	0.003	0.000	0.000	0.000	0.000
173	A	174	ASP	-1	-0.853	-0.933	40.518	0.002	0.002	0.000	0.000	0.000	0.000
174	A	175	SER	0	-0.015	-0.025	41.557	-0.001	-0.001	0.000	0.000	0.000	0.000
175	A	176	GLY	0	0.026	0.025	41.785	-0.001	-0.001	0.000	0.000	0.000	0.000
176	A	177	GLN	0	-0.051	-0.021	42.854	-0.001	-0.001	0.000	0.000	0.000	0.000
177	A	178	ILE	0	0.015	-0.017	39.516	0.001	0.001	0.000	0.000	0.000	0.000
178	A	179	GLU	-1	-0.790	-0.870	41.615	-0.002	-0.002	0.000	0.000	0.000	0.000
179	A	180	ILE	0	0.001	0.000	40.125	0.000	0.000	0.000	0.000	0.000	0.000
180	A	181	TYR	0	0.006	-0.022	40.830	0.001	0.001	0.000	0.000	0.000	0.000
181	A	182	ALA	0	0.034	0.019	40.556	-0.001	-0.001	0.000	0.000	0.000	0.000
182	A	183	TYR	0	-0.048	-0.052	39.821	0.003	0.003	0.000	0.000	0.000	0.000
183	A	184	GLY	0	-0.013	-0.001	39.568	0.002	0.002	0.000	0.000	0.000	0.000
184	A	185	MET	0	-0.082	-0.046	40.211	0.002	0.002	0.000	0.000	0.000	0.000
185	A	186	TYR	0	-0.008	-0.022	44.040	0.000	0.000	0.000	0.000	0.000	0.000
186	A	187	LYS	1	0.811	0.893	45.161	0.002	0.002	0.000	0.000	0.000	0.000
187	A	188	ILE	0	-0.004	-0.005	42.401	0.000	0.000	0.000	0.000	0.000	0.000
188	A	189	ALA	0	-0.004	-0.004	45.245	-0.001	-0.001	0.000	0.000	0.000	0.000
189	A	190	THR	0	-0.045	-0.031	45.643	0.001	0.001	0.000	0.000	0.000	0.000
190	A	191	ILE	0	0.003	-0.002	42.971	-0.001	-0.001	0.000	0.000	0.000	0.000
191	A	192	SER	0	0.001	-0.015	45.450	0.002	0.002	0.000	0.000	0.000	0.000
192	A	193	GLU	-1	-0.798	-0.889	45.089	-0.017	-0.017	0.000	0.000	0.000	0.000
193	A	194	VAL	0	-0.009	0.012	40.787	-0.001	-0.001	0.000	0.000	0.000	0.000
194	A	195	TYR	0	0.042	0.012	42.020	0.001	0.001	0.000	0.000	0.000	0.000
195	A	196	GLY	0	0.008	0.002	41.163	0.001	0.001	0.000	0.000	0.000	0.000
196	A	197	SER	0	-0.012	0.014	37.714	-0.001	-0.001	0.000	0.000	0.000	0.000
197	A	198	CYS	0	-0.029	-0.008	37.065	-0.002	-0.002	0.000	0.000	0.000	0.000
198	A	199	LEU	0	-0.018	0.011	30.993	0.003	0.003	0.000	0.000	0.000	0.000
199	A	200	ARG	1	0.830	0.896	26.380	0.012	0.012	0.000	0.000	0.000	0.000
200	A	201	LEU	0	0.034	0.022	32.381	0.000	0.000	0.000	0.000	0.000	0.000
201	A	202	CYS	0	-0.094	-0.027	31.396	-0.002	-0.002	0.000	0.000	0.000	0.000
202	A	203	LEU	0	0.046	0.026	33.408	-0.001	-0.001	0.000	0.000	0.000	0.000
203	A	204	SER	0	-0.045	-0.034	34.234	-0.002	-0.002	0.000	0.000	0.000	0.000
204	A	205	SER	0	-0.006	-0.013	32.945	0.002	0.002	0.000	0.000	0.000	0.000
205	A	206	ASP	-1	-0.729	-0.826	34.974	-0.042	-0.042	0.000	0.000	0.000	0.000
206	A	207	LEU	0	-0.002	-0.009	38.031	0.002	0.002	0.000	0.000	0.000	0.000
207	A	208	LYS	1	0.886	0.950	39.607	0.041	0.041	0.000	0.000	0.000	0.000
208	A	209	SER	0	0.041	0.026	38.113	0.001	0.001	0.000	0.000	0.000	0.000
209	A	210	LEU	0	-0.015	0.010	37.034	-0.002	-0.002	0.000	0.000	0.000	0.000
210	A	211	SER	0	0.029	0.013	33.904	0.002	0.002	0.000	0.000	0.000	0.000
211	A	212	VAL	0	-0.018	-0.023	35.251	0.002	0.002	0.000	0.000	0.000	0.000
212	A	213	VAL	0	0.005	0.010	31.847	-0.002	-0.002	0.000	0.000	0.000	0.000
213	A	214	THR	0	0.001	0.000	34.916	0.002	0.002	0.000	0.000	0.000	0.000
214	A	215	GLU	-1	-0.794	-0.874	34.642	0.001	0.001	0.000	0.000	0.000	0.000
215	A	216	LEU	0	0.005	0.003	37.403	0.002	0.002	0.000	0.000	0.000	0.000
216	A	217	THR	0	0.004	0.001	40.164	0.000	0.000	0.000	0.000	0.000	0.000
217	A	218	THR	0	-0.010	-0.029	41.610	0.000	0.000	0.000	0.000	0.000	0.000
218	A	219	ASN	0	-0.036	-0.033	43.188	0.001	0.001	0.000	0.000	0.000	0.000
219	A	220	ASN	0	-0.051	-0.006	42.613	0.002	0.002	0.000	0.000	0.000	0.000
220	A	221	THR	0	0.036	-0.007	36.695	0.002	0.002	0.000	0.000	0.000	0.000
221	A	222	PRO	0	0.023	0.027	36.143	-0.002	-0.002	0.000	0.000	0.000	0.000
222	A	223	GLU	-1	-0.865	-0.912	37.682	-0.015	-0.015	0.000	0.000	0.000	0.000
223	A	224	ILE	0	-0.019	-0.002	31.856	0.001	0.001	0.000	0.000	0.000	0.000
224	A	225	THR	0	0.004	-0.003	35.781	-0.002	-0.002	0.000	0.000	0.000	0.000
225	A	226	TYR	0	-0.012	-0.011	33.593	0.001	0.001	0.000	0.000	0.000	0.000
226	A	227	PHE	0	0.021	0.003	36.425	0.001	0.001	0.000	0.000	0.000	0.000
227	A	228	GLN	0	-0.037	-0.035	37.455	-0.003	-0.003	0.000	0.000	0.000	0.000
228	A	229	LEU	0	-0.011	-0.003	39.634	0.001	0.001	0.000	0.000	0.000	0.000
229	A	230	ASP	-1	-0.769	-0.853	41.635	-0.028	-0.028	0.000	0.000	0.000	0.000
230	A	231	THR	0	-0.001	-0.035	41.665	0.002	0.002	0.000	0.000	0.000	0.000
231	A	232	SER	0	0.003	-0.015	44.030	0.001	0.001	0.000	0.000	0.000	0.000
232	A	233	LEU	0	0.021	0.025	45.317	0.000	0.000	0.000	0.000	0.000	0.000
233	A	234	LEU	0	-0.013	-0.027	43.459	0.001	0.001	0.000	0.000	0.000	0.000
234	A	235	SER	0	-0.070	-0.046	41.857	-0.001	-0.001	0.000	0.000	0.000	0.000
235	A	236	ASP	-1	-0.908	-0.958	44.062	-0.028	-0.028	0.000	0.000	0.000	0.000
236	A	237	TYR	0	-0.046	-0.029	47.595	0.001	0.001	0.000	0.000	0.000	0.000
237	A	238	LEU	0	0.021	0.037	40.644	0.001	0.001	0.000	0.000	0.000	0.000
238	A	239	PRO	0	0.005	-0.002	45.333	0.001	0.001	0.000	0.000	0.000	0.000
239	A	240	GLU	-1	-0.791	-0.865	46.830	-0.018	-0.018	0.000	0.000	0.000	0.000
240	A	241	VAL	0	0.031	0.004	45.111	0.002	0.002	0.000	0.000	0.000	0.000
241	A	242	THR	0	-0.050	-0.029	43.435	0.001	0.001	0.000	0.000	0.000	0.000
242	A	243	ARG	1	0.887	0.944	45.602	0.015	0.015	0.000	0.000	0.000	0.000
243	A	244	MET	0	-0.027	-0.009	48.793	0.001	0.001	0.000	0.000	0.000	0.000
244	A	245	ALA	0	-0.005	0.007	45.804	0.001	0.001	0.000	0.000	0.000	0.000
245	A	246	ARG	1	0.866	0.932	42.714	0.012	0.012	0.000	0.000	0.000	0.000
246	A	247	LYS	1	0.808	0.921	47.220	0.012	0.012	0.000	0.000	0.000	0.000
247	A	248	PHE	0	0.045	0.010	49.680	0.001	0.001	0.000	0.000	0.000	0.000
248	A	249	THR	0	-0.043	-0.025	44.864	0.001	0.001	0.000	0.000	0.000	0.000
249	A	250	HIS	0	-0.013	-0.010	48.197	0.002	0.002	0.000	0.000	0.000	0.000
250	A	251	ILE	0	-0.044	-0.032	50.791	0.001	0.001	0.000	0.000	0.000	0.000
251	A	252	SER	0	-0.028	-0.014	49.302	0.001	0.001	0.000	0.000	0.000	0.000
252	A	253	THR	0	-0.027	-0.004	48.595	0.002	0.002	0.000	0.000	0.000	0.000
253	A	254	LEU	0	-0.030	-0.025	50.627	0.001	0.001	0.000	0.000	0.000	0.000
254	A	255	LEU	0	0.053	0.040	53.865	0.000	0.000	0.000	0.000	0.000	0.000
255	A	256	GLN	0	-0.007	-0.014	48.840	0.002	0.002	0.000	0.000	0.000	0.000
256	A	257	TYR	0	-0.008	-0.022	53.760	0.001	0.001	0.000	0.000	0.000	0.000
257	A	258	LEU	0	-0.015	0.020	55.136	0.000	0.000	0.000	0.000	0.000	0.000
258	A	259	GLN	0	0.015	0.017	56.833	0.001	0.001	0.000	0.000	0.000	0.000
259	A	260	LEU	0	0.034	0.026	52.261	0.001	0.001	0.000	0.000	0.000	0.000
260	A	261	SER	0	0.005	-0.013	56.861	0.000	0.000	0.000	0.000	0.000	0.000
261	A	262	LEU	0	0.000	-0.008	59.298	0.000	0.000	0.000	0.000	0.000	0.000
262	A	263	THR	0	-0.028	-0.028	58.158	0.000	0.000	0.000	0.000	0.000	0.000
263	A	264	CYS	0	-0.038	-0.020	58.093	0.001	0.001	0.000	0.000	0.000	0.000
264	A	265	MET	0	-0.065	-0.019	60.729	0.000	0.000	0.000	0.000	0.000	0.000
265	A	266	CYS	0	-0.084	-0.053	63.656	0.000	0.000	0.000	0.000	0.000	0.000
266	A	267	GLU	-1	-0.791	-0.879	60.093	0.012	0.012	0.000	0.000	0.000	0.000
267	A	268	ALA	0	0.062	0.022	63.702	0.000	0.000	0.000	0.000	0.000	0.000
268	A	269	TRP	0	-0.012	-0.018	65.587	0.000	0.000	0.000	0.000	0.000	0.000
269	A	270	GLU	-1	-0.865	-0.934	65.302	0.009	0.009	0.000	0.000	0.000	0.000
270	A	271	GLU	-1	-0.953	-0.967	64.819	0.012	0.012	0.000	0.000	0.000	0.000
271	A	272	ILE	0	-0.064	-0.028	67.989	0.000	0.000	0.000	0.000	0.000	0.000
272	A	273	LEU	0	-0.029	-0.013	71.029	0.000	0.000	0.000	0.000	0.000	0.000
273	A	274	MET	0	0.029	0.023	68.664	0.000	0.000	0.000	0.000	0.000	0.000
274	A	275	GLN	0	-0.001	-0.014	69.791	0.000	0.000	0.000	0.000	0.000	0.000
275	A	276	MET	0	0.000	0.010	72.728	0.000	0.000	0.000	0.000	0.000	0.000
276	A	277	ASP	-1	-0.899	-0.950	74.346	0.009	0.009	0.000	0.000	0.000	0.000
277	A	278	SER	0	-0.065	-0.030	73.472	0.000	0.000	0.000	0.000	0.000	0.000
278	A	279	ARG	1	0.819	0.907	75.627	-0.007	-0.007	0.000	0.000	0.000	0.000
279	A	280	LEU	0	-0.034	-0.005	78.909	0.000	0.000	0.000	0.000	0.000	0.000
280	A	309	GLU	-1	-0.923	-0.976	94.171	0.006	0.006	0.000	0.000	0.000	0.000
281	A	310	LEU	0	0.064	0.025	91.200	0.000	0.000	0.000	0.000	0.000	0.000
282	A	311	GLN	0	-0.027	-0.006	91.005	0.000	0.000	0.000	0.000	0.000	0.000
283	A	312	THR	0	0.022	-0.006	90.913	0.000	0.000	0.000	0.000	0.000	0.000
284	A	313	LEU	0	0.032	0.021	87.973	0.000	0.000	0.000	0.000	0.000	0.000
285	A	314	LEU	0	0.017	0.020	85.285	0.000	0.000	0.000	0.000	0.000	0.000
286	A	315	MET	0	-0.035	-0.025	85.594	0.000	0.000	0.000	0.000	0.000	0.000
287	A	316	ASN	0	-0.040	-0.024	85.479	0.000	0.000	0.000	0.000	0.000	0.000
288	A	317	GLN	0	-0.038	-0.004	82.860	0.000	0.000	0.000	0.000	0.000	0.000
289	A	318	LEU	0	-0.013	0.002	78.689	0.000	0.000	0.000	0.000	0.000	0.000
290	A	319	THR	0	0.049	0.026	79.837	0.000	0.000	0.000	0.000	0.000	0.000
291	A	320	VAL	0	0.080	0.023	81.172	0.000	0.000	0.000	0.000	0.000	0.000
292	A	321	LYS	1	0.923	0.967	75.844	-0.011	-0.011	0.000	0.000	0.000	0.000
293	A	322	GLY	0	0.027	0.010	76.669	0.000	0.000	0.000	0.000	0.000	0.000
294	A	323	LEU	0	0.068	0.034	76.935	0.000	0.000	0.000	0.000	0.000	0.000
295	A	324	LYS	1	0.890	0.926	76.887	-0.009	-0.009	0.000	0.000	0.000	0.000
296	A	325	LYS	1	0.884	0.956	71.854	-0.011	-0.011	0.000	0.000	0.000	0.000
297	A	326	LEU	0	0.025	0.009	72.681	0.000	0.000	0.000	0.000	0.000	0.000
298	A	327	GLY	0	0.026	0.010	74.206	0.000	0.000	0.000	0.000	0.000	0.000
299	A	328	GLN	0	0.026	0.007	71.251	0.000	0.000	0.000	0.000	0.000	0.000
300	A	329	SER	0	-0.020	0.027	69.270	0.000	0.000	0.000	0.000	0.000	0.000
301	A	330	VAL	0	0.055	0.038	70.095	0.000	0.000	0.000	0.000	0.000	0.000
302	A	331	GLU	-1	-0.972	-0.976	72.142	0.007	0.007	0.000	0.000	0.000	0.000
303	A	332	SER	0	-0.038	-0.037	66.962	0.000	0.000	0.000	0.000	0.000	0.000
304	A	333	SER	0	0.029	0.000	67.043	0.000	0.000	0.000	0.000	0.000	0.000
305	A	334	TYR	0	-0.038	-0.042	68.086	0.000	0.000	0.000	0.000	0.000	0.000
306	A	335	SER	0	0.013	0.010	68.365	0.000	0.000	0.000	0.000	0.000	0.000
307	A	336	THR	0	-0.048	-0.040	63.543	0.000	0.000	0.000	0.000	0.000	0.000
308	A	337	ILE	0	0.012	0.013	65.118	0.000	0.000	0.000	0.000	0.000	0.000
309	A	338	GLN	0	-0.032	-0.020	67.073	0.000	0.000	0.000	0.000	0.000	0.000
310	A	339	LYS	1	0.891	0.933	64.048	-0.007	-0.007	0.000	0.000	0.000	0.000
311	A	340	LEU	0	0.011	0.008	60.337	0.000	0.000	0.000	0.000	0.000	0.000
312	A	341	VAL	0	-0.010	-0.008	63.611	0.000	0.000	0.000	0.000	0.000	0.000
313	A	342	ILE	0	-0.025	-0.013	66.214	-0.001	-0.001	0.000	0.000	0.000	0.000
314	A	343	SER	0	0.002	0.016	62.602	0.000	0.000	0.000	0.000	0.000	0.000
315	A	344	HIS	0	0.003	-0.004	57.927	-0.001	-0.001	0.000	0.000	0.000	0.000
316	A	345	LEU	0	0.004	-0.010	60.653	-0.001	-0.001	0.000	0.000	0.000	0.000
317	A	346	GLN	0	-0.039	-0.006	62.763	-0.001	-0.001	0.000	0.000	0.000	0.000
318	A	347	SER	0	0.046	0.002	59.695	-0.001	-0.001	0.000	0.000	0.000	0.000
319	A	348	GLY	0	-0.003	-0.006	58.446	-0.001	-0.001	0.000	0.000	0.000	0.000
320	A	349	ALA	0	0.007	-0.005	59.441	-0.001	-0.001	0.000	0.000	0.000	0.000
321	A	350	GLU	-1	-0.920	-0.960	62.122	-0.002	-0.002	0.000	0.000	0.000	0.000
322	A	351	ALA	0	0.006	0.009	56.641	-0.001	-0.001	0.000	0.000	0.000	0.000
323	A	352	LEU	0	-0.011	-0.016	57.083	-0.001	-0.001	0.000	0.000	0.000	0.000
324	A	353	LEU	0	-0.007	-0.007	59.043	-0.001	-0.001	0.000	0.000	0.000	0.000
325	A	354	TYR	0	-0.022	-0.001	55.084	-0.001	-0.001	0.000	0.000	0.000	0.000
326	A	355	HIS	0	0.054	0.018	52.525	-0.001	-0.001	0.000	0.000	0.000	0.000
327	A	356	LEU	0	-0.013	-0.008	56.873	-0.001	-0.001	0.000	0.000	0.000	0.000
328	A	357	SER	0	-0.032	-0.040	59.281	-0.001	-0.001	0.000	0.000	0.000	0.000
329	A	358	GLU	-1	-0.794	-0.876	53.986	-0.011	-0.011	0.000	0.000	0.000	0.000
330	A	359	LEU	0	0.019	0.014	54.421	-0.001	-0.001	0.000	0.000	0.000	0.000
331	A	360	LYS	1	0.904	0.953	57.474	0.006	0.006	0.000	0.000	0.000	0.000
332	A	361	GLY	0	-0.002	0.002	60.241	0.000	0.000	0.000	0.000	0.000	0.000
333	A	362	MET	0	-0.085	-0.023	53.149	-0.001	-0.001	0.000	0.000	0.000	0.000
334	A	363	ALA	0	0.012	-0.005	57.590	-0.001	-0.001	0.000	0.000	0.000	0.000
335	A	364	LEU	0	-0.028	-0.025	59.591	0.000	0.000	0.000	0.000	0.000	0.000
336	A	365	TRP	0	-0.012	0.006	58.308	-0.001	-0.001	0.000	0.000	0.000	0.000
337	A	366	ARG	1	0.798	0.882	60.447	0.010	0.010	0.000	0.000	0.000	0.000
338	A	367	GLN	0	-0.021	-0.026	58.606	-0.001	-0.001	0.000	0.000	0.000	0.000
339	A	368	LYS	1	0.865	0.923	52.699	0.018	0.018	0.000	0.000	0.000	0.000
340	A	369	TYR	0	0.009	-0.031	52.216	0.001	0.001	0.000	0.000	0.000	0.000
341	A	370	GLU	-1	-0.824	-0.864	55.438	-0.011	-0.011	0.000	0.000	0.000	0.000
342	A	371	PRO	0	-0.027	-0.008	55.112	0.001	0.001	0.000	0.000	0.000	0.000
343	A	372	LEU	0	0.024	0.012	49.561	0.000	0.000	0.000	0.000	0.000	0.000
344	A	373	GLY	0	0.068	0.022	53.048	0.000	0.000	0.000	0.000	0.000	0.000
345	A	374	LEU	0	-0.004	0.011	55.314	0.001	0.001	0.000	0.000	0.000	0.000
346	A	375	ASP	-1	-0.851	-0.949	57.116	-0.007	-0.007	0.000	0.000	0.000	0.000
347	A	376	ALA	0	0.038	0.012	60.873	0.001	0.001	0.000	0.000	0.000	0.000
348	A	377	LYS	1	0.825	0.909	63.026	0.005	0.005	0.000	0.000	0.000	0.000
349	A	378	ALA	0	0.006	0.001	61.606	0.001	0.001	0.000	0.000	0.000	0.000
350	A	379	ILE	0	0.066	0.021	58.892	0.001	0.001	0.000	0.000	0.000	0.000
351	A	380	GLU	-1	-0.873	-0.919	62.056	-0.005	-0.005	0.000	0.000	0.000	0.000
352	A	381	ASP	-1	-0.797	-0.890	65.634	-0.004	-0.004	0.000	0.000	0.000	0.000
353	A	382	ALA	0	0.024	0.008	61.723	0.001	0.001	0.000	0.000	0.000	0.000
354	A	383	ILE	0	0.001	0.000	62.945	0.001	0.001	0.000	0.000	0.000	0.000
355	A	384	THR	0	-0.026	-0.013	64.996	0.000	0.000	0.000	0.000	0.000	0.000
356	A	385	ALA	0	-0.016	0.008	65.144	0.000	0.000	0.000	0.000	0.000	0.000
357	A	386	VAL	0	0.021	0.002	61.920	0.001	0.001	0.000	0.000	0.000	0.000
358	A	387	GLY	0	0.017	0.011	65.021	0.000	0.000	0.000	0.000	0.000	0.000
359	A	388	SER	0	-0.051	-0.042	68.344	0.000	0.000	0.000	0.000	0.000	0.000
360	A	389	PHE	0	-0.004	-0.006	63.715	0.000	0.000	0.000	0.000	0.000	0.000
361	A	390	ILE	0	0.031	0.018	66.100	0.000	0.000	0.000	0.000	0.000	0.000
362	A	391	LEU	0	0.005	0.012	67.878	0.000	0.000	0.000	0.000	0.000	0.000
363	A	392	LYS	1	0.819	0.893	70.472	-0.001	-0.001	0.000	0.000	0.000	0.000
364	A	393	ALA	0	0.027	0.012	67.605	0.000	0.000	0.000	0.000	0.000	0.000
365	A	394	HIS	0	-0.023	-0.017	68.471	0.000	0.000	0.000	0.000	0.000	0.000
366	A	395	GLU	-1	-0.851	-0.904	72.208	0.002	0.002	0.000	0.000	0.000	0.000
367	A	396	LEU	0	-0.014	-0.013	69.651	0.000	0.000	0.000	0.000	0.000	0.000
368	A	397	LEU	0	0.014	0.011	71.099	0.000	0.000	0.000	0.000	0.000	0.000
369	A	398	GLN	0	-0.003	0.000	73.106	0.000	0.000	0.000	0.000	0.000	0.000
370	A	399	VAL	0	-0.056	-0.029	75.800	0.000	0.000	0.000	0.000	0.000	0.000
371	A	400	ILE	0	0.004	0.004	71.943	0.000	0.000	0.000	0.000	0.000	0.000
372	A	401	ASP	-1	-0.766	-0.870	74.899	0.004	0.004	0.000	0.000	0.000	0.000
373	A	402	SER	0	-0.064	-0.034	77.079	0.000	0.000	0.000	0.000	0.000	0.000
374	A	403	GLY	0	0.048	0.031	78.891	0.000	0.000	0.000	0.000	0.000	0.000
375	A	404	MET	0	0.018	-0.002	73.307	0.000	0.000	0.000	0.000	0.000	0.000
376	A	405	LYS	1	0.781	0.901	78.417	-0.003	-0.003	0.000	0.000	0.000	0.000
377	A	406	ASN	0	0.065	0.045	81.452	0.000	0.000	0.000	0.000	0.000	0.000
378	A	407	PHE	0	0.077	0.046	77.380	0.000	0.000	0.000	0.000	0.000	0.000
379	A	408	LYS	1	0.763	0.869	80.615	-0.004	-0.004	0.000	0.000	0.000	0.000
380	A	409	ALA	0	-0.034	-0.014	81.887	0.000	0.000	0.000	0.000	0.000	0.000
381	A	410	PHE	0	0.039	0.017	83.252	0.000	0.000	0.000	0.000	0.000	0.000
382	A	411	PHE	0	-0.010	-0.004	78.660	0.000	0.000	0.000	0.000	0.000	0.000
383	A	412	ARG	1	0.947	0.959	80.354	-0.005	-0.005	0.000	0.000	0.000	0.000
384	A	413	TRP	0	-0.008	0.003	85.032	0.000	0.000	0.000	0.000	0.000	0.000
385	A	414	LEU	0	-0.030	-0.008	83.935	0.000	0.000	0.000	0.000	0.000	0.000
386	A	415	TYR	0	-0.035	-0.004	82.091	0.000	0.000	0.000	0.000	0.000	0.000
387	A	416	VAL	0	-0.042	-0.006	85.983	0.000	0.000	0.000	0.000	0.000	0.000
388	A	443	ASP	-1	-0.877	-0.938	90.164	0.003	0.003	0.000	0.000	0.000	0.000
389	A	444	PHE	0	0.004	-0.006	86.855	0.000	0.000	0.000	0.000	0.000	0.000
390	A	445	LEU	0	0.013	-0.007	90.233	0.000	0.000	0.000	0.000	0.000	0.000
391	A	446	THR	0	0.001	-0.004	92.278	0.000	0.000	0.000	0.000	0.000	0.000
392	A	447	GLU	-1	-0.783	-0.878	86.421	0.004	0.004	0.000	0.000	0.000	0.000
393	A	448	HIS	0	-0.039	-0.009	88.032	0.000	0.000	0.000	0.000	0.000	0.000
394	A	449	PHE	0	-0.035	-0.033	89.411	0.000	0.000	0.000	0.000	0.000	0.000
395	A	450	ASN	0	-0.077	-0.049	87.854	0.000	0.000	0.000	0.000	0.000	0.000
396	A	451	GLU	-1	-0.875	-0.935	82.832	0.006	0.006	0.000	0.000	0.000	0.000
397	A	452	ALA	0	-0.059	-0.014	85.366	0.000	0.000	0.000	0.000	0.000	0.000
398	A	511	PRO	0	0.061	0.019	66.498	0.000	0.000	0.000	0.000	0.000	0.000
399	A	512	GLU	-1	-0.782	-0.896	68.526	0.004	0.004	0.000	0.000	0.000	0.000
400	A	513	LYS	1	0.864	0.919	71.965	-0.004	-0.004	0.000	0.000	0.000	0.000
401	A	514	SER	0	-0.007	-0.005	72.460	0.000	0.000	0.000	0.000	0.000	0.000
402	A	515	LEU	0	0.034	0.021	67.298	0.000	0.000	0.000	0.000	0.000	0.000
403	A	516	HIS	0	0.012	-0.003	64.275	0.000	0.000	0.000	0.000	0.000	0.000
404	A	517	PHE	0	-0.003	0.002	66.708	0.000	0.000	0.000	0.000	0.000	0.000
405	A	518	VAL	0	0.021	0.005	67.811	0.000	0.000	0.000	0.000	0.000	0.000
406	A	519	LYS	1	0.900	0.961	62.276	-0.005	-0.005	0.000	0.000	0.000	0.000
407	A	520	ARG	1	0.872	0.932	60.183	-0.004	-0.004	0.000	0.000	0.000	0.000
408	A	521	GLN	0	-0.025	-0.006	63.711	0.000	0.000	0.000	0.000	0.000	0.000
409	A	522	MET	0	-0.016	0.001	61.242	-0.001	-0.001	0.000	0.000	0.000	0.000
410	A	523	GLU	-1	-0.790	-0.901	58.796	0.002	0.002	0.000	0.000	0.000	0.000
411	A	524	ALA	0	0.027	0.020	59.365	0.000	0.000	0.000	0.000	0.000	0.000
412	A	525	ILE	0	-0.047	-0.026	61.007	-0.001	-0.001	0.000	0.000	0.000	0.000
413	A	526	ILE	0	0.019	0.011	56.575	-0.001	-0.001	0.000	0.000	0.000	0.000
414	A	527	ASP	-1	-0.904	-0.946	55.167	-0.002	-0.002	0.000	0.000	0.000	0.000
415	A	528	ARG	1	0.851	0.915	56.615	0.004	0.004	0.000	0.000	0.000	0.000
416	A	529	CYS	0	-0.113	-0.059	57.671	-0.001	-0.001	0.000	0.000	0.000	0.000
417	A	530	LEU	0	0.005	0.014	51.627	-0.001	-0.001	0.000	0.000	0.000	0.000
418	A	531	THR	0	0.029	0.006	52.771	-0.001	-0.001	0.000	0.000	0.000	0.000
419	A	532	LYS	1	0.818	0.919	54.087	0.008	0.008	0.000	0.000	0.000	0.000
420	A	533	PRO	0	-0.002	-0.013	51.728	-0.001	-0.001	0.000	0.000	0.000	0.000
421	A	534	ALA	0	0.056	0.043	49.852	-0.001	-0.001	0.000	0.000	0.000	0.000
422	A	535	GLN	0	-0.006	0.002	50.555	0.000	0.000	0.000	0.000	0.000	0.000
423	A	536	ILE	0	-0.036	-0.012	52.990	0.000	0.000	0.000	0.000	0.000	0.000
424	A	537	ILE	0	0.001	0.003	47.591	-0.001	-0.001	0.000	0.000	0.000	0.000
425	A	538	GLY	0	0.032	0.023	48.549	-0.001	-0.001	0.000	0.000	0.000	0.000
426	A	539	ALA	0	-0.060	-0.021	49.622	0.000	0.000	0.000	0.000	0.000	0.000
427	A	540	SER	0	-0.115	-0.060	49.523	-0.001	-0.001	0.000	0.000	0.000	0.000
428	A	541	VAL	0	-0.033	-0.008	44.489	-0.001	-0.001	0.000	0.000	0.000	0.000
429	A	542	GLN	0	0.004	-0.002	46.538	0.000	0.000	0.000	0.000	0.000	0.000
430	A	543	GLN	0	-0.053	-0.038	43.780	-0.003	-0.003	0.000	0.000	0.000	0.000
431	A	544	LYS	1	0.808	0.893	43.976	0.024	0.024	0.000	0.000	0.000	0.000
432	A	545	ARG	1	0.838	0.912	39.657	0.037	0.037	0.000	0.000	0.000	0.000
433	A	546	CYS	0	-0.011	0.005	40.964	0.001	0.001	0.000	0.000	0.000	0.000
434	A	547	LEU	0	0.003	0.008	36.820	-0.001	-0.001	0.000	0.000	0.000	0.000
435	A	548	PRO	0	0.055	0.015	37.630	0.000	0.000	0.000	0.000	0.000	0.000
436	A	549	LEU	0	-0.040	-0.008	32.453	-0.002	-0.002	0.000	0.000	0.000	0.000
437	A	550	TYR	0	-0.004	-0.042	29.789	-0.003	-0.003	0.000	0.000	0.000	0.000
438	A	551	GLN	0	-0.022	-0.009	35.571	0.001	0.001	0.000	0.000	0.000	0.000
439	A	552	VAL	0	-0.033	0.006	32.351	-0.001	-0.001	0.000	0.000	0.000	0.000
440	A	553	SER	0	0.051	0.014	31.109	0.001	0.001	0.000	0.000	0.000	0.000
441	A	554	ALA	0	-0.001	-0.015	32.816	0.003	0.003	0.000	0.000	0.000	0.000
442	A	555	SER	0	-0.027	-0.017	28.469	0.003	0.003	0.000	0.000	0.000	0.000
443	A	556	GLU	-1	-0.834	-0.884	28.086	-0.007	-0.007	0.000	0.000	0.000	0.000
444	A	557	GLU	-1	-0.837	-0.923	29.584	0.012	0.012	0.000	0.000	0.000	0.000
445	A	558	ALA	0	-0.071	-0.020	28.684	0.004	0.004	0.000	0.000	0.000	0.000
446	A	559	CYS	0	-0.118	-0.055	25.768	0.007	0.007	0.000	0.000	0.000	0.000
447	A	560	PRO	0	0.000	-0.017	26.291	-0.004	-0.004	0.000	0.000	0.000	0.000
448	A	561	ARG	1	0.888	0.918	27.430	-0.006	-0.006	0.000	0.000	0.000	0.000
449	A	562	LEU	0	0.025	0.016	28.264	-0.004	-0.004	0.000	0.000	0.000	0.000
450	A	563	ILE	0	-0.115	-0.037	22.217	-0.001	-0.001	0.000	0.000	0.000	0.000
451	A	564	SER	0	0.018	0.010	23.188	-0.003	-0.003	0.000	0.000	0.000	0.000
452	A	565	LEU	0	-0.012	0.019	21.829	-0.003	-0.003	0.000	0.000	0.000	0.000
453	A	566	PRO	0	0.040	0.031	25.136	0.006	0.006	0.000	0.000	0.000	0.000
454	A	567	TYR	0	-0.020	-0.017	22.953	0.002	0.002	0.000	0.000	0.000	0.000
455	A	568	LEU	0	-0.008	-0.003	25.792	-0.005	-0.005	0.000	0.000	0.000	0.000
456	A	569	TRP	0	-0.038	-0.035	24.402	0.004	0.004	0.000	0.000	0.000	0.000
457	A	570	ASN	0	0.069	0.007	27.551	0.003	0.003	0.000	0.000	0.000	0.000
458	A	571	ASP	-1	-0.848	-0.907	26.181	-0.099	-0.099	0.000	0.000	0.000	0.000
459	A	572	LYS	1	0.887	0.925	28.077	0.054	0.054	0.000	0.000	0.000	0.000
460	A	573	SER	0	0.009	0.007	26.701	0.008	0.008	0.000	0.000	0.000	0.000
461	A	574	GLN	0	0.042	0.021	29.312	0.007	0.007	0.000	0.000	0.000	0.000
462	A	575	ASN	0	-0.077	-0.028	31.070	0.009	0.009	0.000	0.000	0.000	0.000
463	A	576	LEU	0	0.051	0.018	30.355	0.005	0.005	0.000	0.000	0.000	0.000
464	A	577	HIS	0	-0.017	-0.003	30.554	-0.004	-0.004	0.000	0.000	0.000	0.000
465	A	578	CYS	0	-0.040	-0.007	27.219	-0.002	-0.002	0.000	0.000	0.000	0.000
466	A	579	VAL	0	0.029	-0.002	27.886	0.004	0.004	0.000	0.000	0.000	0.000
467	A	580	MET	0	-0.028	0.005	20.592	-0.010	-0.010	0.000	0.000	0.000	0.000
468	A	581	PHE	0	0.004	-0.025	25.538	0.009	0.009	0.000	0.000	0.000	0.000
469	A	582	ARG	1	0.903	0.951	22.504	0.022	0.022	0.000	0.000	0.000	0.000
470	A	583	MET	0	0.048	0.055	27.112	0.003	0.003	0.000	0.000	0.000	0.000
471	A	584	LEU	0	-0.017	-0.007	26.210	-0.002	-0.002	0.000	0.000	0.000	0.000
472	A	585	GLU	-1	-0.921	-0.942	29.910	-0.012	-0.012	0.000	0.000	0.000	0.000
473	A	586	SER	0	-0.035	-0.016	31.573	-0.003	-0.003	0.000	0.000	0.000	0.000
474	A	587	SER	0	-0.024	-0.033	28.127	-0.006	-0.006	0.000	0.000	0.000	0.000
475	A	588	SER	0	0.012	0.018	26.111	-0.002	-0.002	0.000	0.000	0.000	0.000
476	A	589	SER	0	-0.046	-0.027	22.164	0.003	0.003	0.000	0.000	0.000	0.000
477	A	590	LYS	1	0.874	0.915	22.268	0.067	0.067	0.000	0.000	0.000	0.000
478	A	591	VAL	0	-0.071	-0.030	21.105	0.007	0.007	0.000	0.000	0.000	0.000
479	A	592	PHE	0	0.030	0.019	24.195	-0.008	-0.008	0.000	0.000	0.000	0.000
480	A	593	ILE	0	-0.029	-0.024	24.097	-0.001	-0.001	0.000	0.000	0.000	0.000
481	A	594	LEU	0	0.032	0.030	27.388	0.001	0.001	0.000	0.000	0.000	0.000
482	A	595	ARG	1	0.844	0.916	28.785	0.087	0.087	0.000	0.000	0.000	0.000
483	A	596	GLN	0	0.098	0.053	31.526	0.003	0.003	0.000	0.000	0.000	0.000
484	A	597	PRO	0	-0.018	0.006	34.482	-0.001	-0.001	0.000	0.000	0.000	0.000
485	A	598	THR	0	-0.024	-0.045	34.551	0.002	0.002	0.000	0.000	0.000	0.000
486	A	599	ASP	-1	-0.838	-0.874	37.157	-0.034	-0.034	0.000	0.000	0.000	0.000
487	A	600	LEU	0	0.060	0.015	40.370	-0.002	-0.002	0.000	0.000	0.000	0.000
488	A	601	SER	0	-0.066	-0.045	41.841	-0.001	-0.001	0.000	0.000	0.000	0.000
489	A	602	ARG	1	0.791	0.893	34.673	0.058	0.058	0.000	0.000	0.000	0.000
490	A	603	SER	0	0.062	0.027	40.333	0.001	0.001	0.000	0.000	0.000	0.000
491	A	604	ILE	0	-0.079	-0.034	32.876	-0.002	-0.002	0.000	0.000	0.000	0.000
492	A	605	ASN	0	0.063	0.017	34.202	-0.003	-0.003	0.000	0.000	0.000	0.000
493	A	606	GLU	-1	-0.758	-0.847	30.544	-0.080	-0.080	0.000	0.000	0.000	0.000
494	A	607	ALA	0	-0.015	-0.001	31.858	-0.004	-0.004	0.000	0.000	0.000	0.000
495	A	608	LEU	0	-0.013	-0.017	31.236	0.000	0.000	0.000	0.000	0.000	0.000
496	A	609	LEU	0	0.009	0.020	27.549	-0.002	-0.002	0.000	0.000	0.000	0.000
497	A	610	ALA	0	0.046	0.023	27.952	0.002	0.002	0.000	0.000	0.000	0.000
498	A	611	VAL	0	-0.001	0.018	22.761	-0.003	-0.003	0.000	0.000	0.000	0.000
499	A	612	THR	0	0.014	-0.016	22.331	0.012	0.012	0.000	0.000	0.000	0.000
500	A	613	ILE	0	-0.005	0.002	16.137	-0.012	-0.012	0.000	0.000	0.000	0.000
501	A	614	GLY	0	0.008	0.010	13.655	0.001	0.001	0.000	0.000	0.000	0.000
502	A	628	SER	0	0.004	0.010	14.359	-0.006	-0.006	0.000	0.000	0.000	0.000
503	A	629	SER	0	0.033	-0.025	11.635	0.022	0.022	0.000	0.000	0.000	0.000
504	A	630	TYR	0	-0.039	-0.018	14.390	0.023	0.023	0.000	0.000	0.000	0.000
505	A	631	SER	0	0.006	0.024	18.268	0.005	0.005	0.000	0.000	0.000	0.000
506	A	632	CYS	0	-0.032	0.002	17.918	0.004	0.004	0.000	0.000	0.000	0.000
507	A	633	LEU	0	-0.086	-0.039	16.519	0.022	0.022	0.000	0.000	0.000	0.000
508	A	634	ASP	-1	-0.816	-0.920	17.942	-0.010	-0.010	0.000	0.000	0.000	0.000
509	A	635	ALA	0	0.041	0.012	17.390	-0.021	-0.021	0.000	0.000	0.000	0.000
510	A	636	ARG	1	0.791	0.876	17.914	0.038	0.038	0.000	0.000	0.000	0.000
511	A	637	PHE	0	0.048	0.033	18.291	-0.025	-0.025	0.000	0.000	0.000	0.000
512	A	638	TYR	0	-0.040	-0.021	13.422	-0.008	-0.008	0.000	0.000	0.000	0.000
513	A	639	ASP	-1	-0.896	-0.956	17.920	-0.187	-0.187	0.000	0.000	0.000	0.000
514	A	640	GLU	-1	-0.876	-0.922	19.609	-0.129	-0.129	0.000	0.000	0.000	0.000
515	A	641	ASP	-1	-0.780	-0.858	20.303	-0.207	-0.207	0.000	0.000	0.000	0.000
516	A	642	ILE	0	-0.051	-0.008	14.906	-0.014	-0.014	0.000	0.000	0.000	0.000
517	A	643	ILE	0	0.026	0.010	16.497	0.019	0.019	0.000	0.000	0.000	0.000
518	A	644	THR	0	-0.021	-0.023	12.359	-0.052	-0.052	0.000	0.000	0.000	0.000
519	A	645	VAL	0	-0.008	-0.012	13.395	0.044	0.044	0.000	0.000	0.000	0.000
520	A	646	VAL	0	-0.028	-0.008	12.717	-0.025	-0.025	0.000	0.000	0.000	0.000
521	A	647	LEU	0	0.026	0.003	12.935	0.000	0.000	0.000	0.000	0.000	0.000
522	A	648	ARG	1	0.770	0.854	14.610	0.028	0.028	0.000	0.000	0.000	0.000
523	A	649	ASP	-1	-0.741	-0.867	12.516	-0.124	-0.124	0.000	0.000	0.000	0.000
524	A	650	ASN	0	-0.078	-0.048	14.618	0.027	0.027	0.000	0.000	0.000	0.000
525	A	651	SER	0	-0.020	0.002	13.424	0.013	0.013	0.000	0.000	0.000	0.000
526	A	652	GLU	-1	-0.843	-0.920	14.927	0.051	0.051	0.000	0.000	0.000	0.000
527	A	653	PRO	0	-0.074	-0.034	14.746	0.011	0.011	0.000	0.000	0.000	0.000
528	A	654	GLU	-1	-0.883	-0.956	9.693	0.474	0.474	0.000	0.000	0.000	0.000
529	A	655	GLY	0	0.052	0.066	11.878	-0.021	-0.021	0.000	0.000	0.000	0.000
530	A	656	LYS	1	0.765	0.859	12.366	-0.079	-0.079	0.000	0.000	0.000	0.000
531	A	657	ASP	-1	-0.788	-0.895	8.345	-0.329	-0.329	0.000	0.000	0.000	0.000
532	A	658	ARG	1	0.850	0.945	7.529	-0.018	-0.018	0.000	0.000	0.000	0.000
533	A	659	VAL	0	-0.012	0.001	7.888	-0.163	-0.163	0.000	0.000	0.000	0.000
534	A	660	LEU	0	0.000	0.011	9.729	0.093	0.093	0.000	0.000	0.000	0.000
535	A	661	SER	0	-0.013	-0.028	12.128	-0.069	-0.069	0.000	0.000	0.000	0.000
536	A	662	GLN	0	0.018	0.002	15.062	0.050	0.050	0.000	0.000	0.000	0.000
537	A	663	LEU	0	0.026	0.010	18.131	0.013	0.013	0.000	0.000	0.000	0.000
538	A	664	SER	0	-0.003	-0.041	21.507	0.021	0.021	0.000	0.000	0.000	0.000
539	A	665	LEU	0	-0.079	-0.040	19.201	0.012	0.012	0.000	0.000	0.000	0.000
540	A	666	SER	0	-0.050	-0.020	23.101	0.011	0.011	0.000	0.000	0.000	0.000
541	A	667	GLN	0	-0.013	-0.017	24.711	0.018	0.018	0.000	0.000	0.000	0.000
542	A	668	LEU	0	0.040	0.035	27.879	0.007	0.007	0.000	0.000	0.000	0.000
543	A	669	TYR	0	-0.104	-0.047	28.174	-0.003	-0.003	0.000	0.000	0.000	0.000
544	A	670	SER	0	-0.038	-0.035	32.661	0.003	0.003	0.000	0.000	0.000	0.000
545	A	671	ASP	-1	-0.870	-0.927	35.407	-0.060	-0.060	0.000	0.000	0.000	0.000
546	A	672	GLU	-1	-0.890	-0.932	33.884	-0.075	-0.075	0.000	0.000	0.000	0.000
547	A	673	GLU	-1	-0.966	-0.984	37.792	-0.051	-0.051	0.000	0.000	0.000	0.000
548	A	674	THR	0	-0.144	-0.062	41.231	0.005	0.005	0.000	0.000	0.000	0.000
549	A	675	GLU	-1	-0.842	-0.933	39.384	-0.046	-0.046	0.000	0.000	0.000	0.000
550	A	676	ASP	-1	-0.867	-0.930	37.433	-0.060	-0.060	0.000	0.000	0.000	0.000
551	A	677	GLU	-1	-0.907	-0.970	35.342	-0.048	-0.048	0.000	0.000	0.000	0.000
552	A	678	PHE	0	-0.108	-0.061	37.766	0.002	0.002	0.000	0.000	0.000	0.000
553	A	679	THR	0	-0.007	0.004	40.309	0.003	0.003	0.000	0.000	0.000	0.000
554	A	680	TRP	0	-0.038	-0.004	37.075	0.004	0.004	0.000	0.000	0.000	0.000
555	A	681	ASP	-1	-0.746	-0.826	41.250	-0.023	-0.023	0.000	0.000	0.000	0.000
556	A	682	THR	0	0.043	0.010	40.826	0.001	0.001	0.000	0.000	0.000	0.000
557	A	683	SER	0	-0.165	-0.103	42.817	0.002	0.002	0.000	0.000	0.000	0.000
558	A	684	LYS	1	0.776	0.863	43.679	0.023	0.023	0.000	0.000	0.000	0.000
559	A	685	ARG	1	0.756	0.841	38.457	0.014	0.014	0.000	0.000	0.000	0.000
560	A	686	LEU	0	0.033	0.029	33.568	0.000	0.000	0.000	0.000	0.000	0.000
561	A	687	GLU	-1	-0.841	-0.944	34.097	-0.023	-0.023	0.000	0.000	0.000	0.000
562	A	688	GLU	-1	-0.834	-0.897	36.684	-0.019	-0.019	0.000	0.000	0.000	0.000
563	A	689	GLN	0	-0.067	-0.030	38.784	0.000	0.000	0.000	0.000	0.000	0.000
564	A	690	HIS	0	-0.007	-0.007	33.985	-0.003	-0.003	0.000	0.000	0.000	0.000
565	A	691	SER	0	-0.091	-0.052	34.848	-0.003	-0.003	0.000	0.000	0.000	0.000
566	A	692	ASP	-1	-0.930	-0.970	36.924	-0.039	-0.039	0.000	0.000	0.000	0.000
567	A	693	ILE	0	0.016	0.036	32.231	-0.003	-0.003	0.000	0.000	0.000	0.000
568	A	694	PRO	0	0.074	0.026	32.238	-0.003	-0.003	0.000	0.000	0.000	0.000
569	A	695	THR	0	-0.053	-0.003	29.150	-0.007	-0.007	0.000	0.000	0.000	0.000
570	A	696	ARG	1	0.795	0.860	26.350	0.086	0.086	0.000	0.000	0.000	0.000
571	A	697	THR	0	-0.036	-0.015	22.612	0.005	0.005	0.000	0.000	0.000	0.000
572	A	698	VAL	0	0.000	0.007	18.624	-0.003	-0.003	0.000	0.000	0.000	0.000
573	A	699	PHE	0	0.001	-0.005	16.601	0.001	0.001	0.000	0.000	0.000	0.000
574	A	700	LEU	0	-0.005	0.005	11.508	-0.010	-0.010	0.000	0.000	0.000	0.000
575	A	701	GLU	-1	-0.767	-0.854	11.164	-0.618	-0.618	0.000	0.000	0.000	0.000
576	A	702	ASN	0	-0.067	-0.057	6.991	-0.385	-0.385	0.000	0.000	0.000	0.000
577	A	703	GLN	0	0.001	-0.008	9.310	0.035	0.035	0.000	0.000	0.000	0.000
578	A	704	GLY	0	0.079	0.044	7.974	0.128	0.128	0.000	0.000	0.000	0.000
579	A	705	ARG	1	0.725	0.876	5.083	0.965	0.965	0.000	0.000	0.000	0.000
580	A	706	LEU	0	-0.016	-0.024	3.252	-2.751	-1.379	0.058	-0.575	-0.855	-0.003
581	A	707	LEU	0	0.033	0.029	4.740	0.037	0.117	-0.001	-0.009	-0.070	0.000
582	A	708	GLU	-1	-0.831	-0.945	6.709	0.941	0.941	0.000	0.000	0.000	0.000
583	A	709	ASN	0	0.008	0.012	9.399	-0.109	-0.109	0.000	0.000	0.000	0.000
584	A	710	MET	0	-0.060	0.010	12.401	-0.078	-0.078	0.000	0.000	0.000	0.000
585	A	711	LYS	1	1.000	0.987	14.412	-0.139	-0.139	0.000	0.000	0.000	0.000
586	A	712	ALA	0	0.012	-0.007	13.468	-0.025	-0.025	0.000	0.000	0.000	0.000
587	A	713	HIS	0	0.017	0.000	15.603	-0.013	-0.013	0.000	0.000	0.000	0.000
588	A	714	TYR	0	0.034	0.017	17.310	-0.020	-0.020	0.000	0.000	0.000	0.000
589	A	715	VAL	0	0.009	-0.002	13.752	0.030	0.030	0.000	0.000	0.000	0.000
590	A	716	SER	0	-0.026	-0.011	16.757	-0.016	-0.016	0.000	0.000	0.000	0.000
591	A	717	VAL	0	-0.015	-0.016	14.755	0.021	0.021	0.000	0.000	0.000	0.000
592	A	718	ASN	0	-0.031	-0.017	17.044	-0.009	-0.009	0.000	0.000	0.000	0.000
593	A	719	GLY	0	0.086	0.049	16.937	-0.007	-0.007	0.000	0.000	0.000	0.000
594	A	720	ILE	0	0.013	0.002	17.798	-0.016	-0.016	0.000	0.000	0.000	0.000
595	A	721	ARG	1	0.729	0.839	18.996	0.030	0.030	0.000	0.000	0.000	0.000
596	A	722	LYS	1	0.892	0.955	13.413	0.360	0.360	0.000	0.000	0.000	0.000
597	A	723	VAL	0	-0.003	0.013	13.386	-0.006	-0.006	0.000	0.000	0.000	0.000
598	A	724	ALA	0	0.033	0.001	11.788	-0.030	-0.030	0.000	0.000	0.000	0.000
599	A	725	CYS	0	-0.072	-0.023	13.592	0.077	0.077	0.000	0.000	0.000	0.000
600	A	726	VAL	0	0.020	0.020	11.065	-0.047	-0.047	0.000	0.000	0.000	0.000
601	A	727	LEU	0	-0.004	-0.008	14.493	0.044	0.044	0.000	0.000	0.000	0.000
602	A	728	SER	0	-0.022	-0.024	17.380	-0.026	-0.026	0.000	0.000	0.000	0.000
603	A	729	SER	0	0.021	0.002	18.415	-0.018	-0.018	0.000	0.000	0.000	0.000
604	A	730	ASN	0	-0.032	0.000	21.357	0.013	0.013	0.000	0.000	0.000	0.000
605	A	731	LEU	0	0.041	0.001	20.088	0.000	0.000	0.000	0.000	0.000	0.000
606	A	732	ARG	1	0.783	0.909	21.454	-0.077	-0.077	0.000	0.000	0.000	0.000
607	A	733	HIS	0	0.010	0.009	15.482	-0.040	-0.040	0.000	0.000	0.000	0.000
608	A	734	VAL	0	-0.019	-0.004	16.873	-0.014	-0.014	0.000	0.000	0.000	0.000
609	A	735	ARG	1	0.825	0.878	8.797	-0.842	-0.842	0.000	0.000	0.000	0.000
610	A	736	VAL	0	-0.021	-0.003	13.354	-0.059	-0.059	0.000	0.000	0.000	0.000
611	A	737	PHE	0	0.027	-0.004	6.668	0.017	0.017	0.000	0.000	0.000	0.000
612	A	738	GLU	-1	-0.815	-0.885	9.747	0.001	0.001	0.000	0.000	0.000	0.000
613	A	739	MET	0	-0.046	-0.028	8.813	-0.025	-0.025	0.000	0.000	0.000	0.000
614	A	740	ASP	-1	-0.901	-0.942	9.683	-0.418	-0.418	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:2:PRO)