FMO DATABASE

FMODB ID: R8478

Calculation Name: 5IPW-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5IPW

Chain ID: A

ChEMBL ID:

UniProt ID: Q9WXR2

Base Structure: X-ray

Registration Date: 2023-09-23

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	633
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-15012802.400299
FMO2-HF: Nuclear repulsion	14759566.045599
FMO2-HF: Total energy	-253236.3547
FMO2-MP2: Total energy	-253985.314168

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:27:GLY)

Summations of interaction energy for fragment #1(A:27:GLY)

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
-4.564	-0.447	4.209	-3.771	-4.558	-0.024

Interaction energy analysis for fragmet #1(A:27:GLY)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.011 / q_NPA : -0.003

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	29	MET	0	0.004	0.010	3.817	-0.522	0.462	-0.015	-0.477	-0.493	0.001
4	A	30	GLY	0	-0.003	0.012	6.531	0.287	0.287	0.000	0.000	0.000	0.000
5	A	31	ALA	0	0.047	0.005	9.967	0.040	0.040	0.000	0.000	0.000	0.000
6	A	32	THR	0	0.004	0.004	12.343	0.085	0.085	0.000	0.000	0.000	0.000
7	A	33	PRO	0	0.059	0.035	13.947	-0.059	-0.059	0.000	0.000	0.000	0.000
8	A	34	GLU	-1	-0.920	-0.955	15.372	-0.253	-0.253	0.000	0.000	0.000	0.000
9	A	35	GLU	-1	-0.846	-0.945	14.675	-0.333	-0.333	0.000	0.000	0.000	0.000
10	A	36	TYR	0	0.032	0.015	9.017	-0.064	-0.064	0.000	0.000	0.000	0.000
11	A	37	TYR	0	-0.020	0.000	13.074	0.020	0.020	0.000	0.000	0.000	0.000
12	A	38	LYS	1	0.872	0.933	16.134	0.291	0.291	0.000	0.000	0.000	0.000
13	A	39	ALA	0	-0.029	0.001	12.728	0.025	0.025	0.000	0.000	0.000	0.000
14	A	40	THR	0	-0.046	-0.047	10.723	0.028	0.028	0.000	0.000	0.000	0.000
15	A	41	GLY	0	-0.015	0.003	14.041	0.034	0.034	0.000	0.000	0.000	0.000
16	A	42	LYS	1	0.903	0.956	10.941	0.623	0.623	0.000	0.000	0.000	0.000
17	A	43	LYS	1	0.922	0.958	15.656	0.219	0.219	0.000	0.000	0.000	0.000
18	A	44	ILE	0	0.034	0.029	12.472	-0.003	-0.003	0.000	0.000	0.000	0.000
19	A	45	THR	0	-0.057	-0.045	16.674	0.014	0.014	0.000	0.000	0.000	0.000
20	A	46	GLU	-1	-0.947	-0.968	18.950	-0.162	-0.162	0.000	0.000	0.000	0.000
21	A	47	TYR	0	-0.030	-0.007	16.212	-0.029	-0.029	0.000	0.000	0.000	0.000
22	A	48	HIS	0	0.042	0.033	17.136	0.040	0.040	0.000	0.000	0.000	0.000
23	A	49	GLU	-1	-0.773	-0.859	17.697	-0.150	-0.150	0.000	0.000	0.000	0.000
24	A	50	SER	0	-0.010	-0.030	18.307	0.006	0.006	0.000	0.000	0.000	0.000
25	A	51	PRO	0	0.081	0.026	19.742	0.009	0.009	0.000	0.000	0.000	0.000
26	A	52	MET	0	-0.033	-0.008	21.747	0.005	0.005	0.000	0.000	0.000	0.000
27	A	53	LEU	0	-0.031	-0.022	19.584	0.007	0.007	0.000	0.000	0.000	0.000
28	A	54	THR	0	0.029	-0.020	23.735	0.001	0.001	0.000	0.000	0.000	0.000
29	A	55	LYS	1	0.908	0.966	25.607	0.044	0.044	0.000	0.000	0.000	0.000
30	A	56	LEU	0	-0.016	-0.008	25.544	0.005	0.005	0.000	0.000	0.000	0.000
31	A	57	VAL	0	-0.022	0.001	25.776	0.004	0.004	0.000	0.000	0.000	0.000
32	A	58	GLU	-1	-0.972	-0.981	28.885	-0.069	-0.069	0.000	0.000	0.000	0.000
33	A	59	GLU	-1	-0.987	-1.006	31.461	-0.036	-0.036	0.000	0.000	0.000	0.000
34	A	60	GLY	0	-0.028	-0.009	32.259	0.004	0.004	0.000	0.000	0.000	0.000
35	A	61	LYS	1	0.846	0.927	30.514	0.037	0.037	0.000	0.000	0.000	0.000
36	A	62	LEU	0	0.009	-0.004	24.326	0.002	0.002	0.000	0.000	0.000	0.000
37	A	63	PRO	0	0.007	0.019	26.553	-0.001	-0.001	0.000	0.000	0.000	0.000
38	A	64	PRO	0	0.064	0.038	25.774	-0.002	-0.002	0.000	0.000	0.000	0.000
39	A	65	VAL	0	0.059	0.025	19.105	-0.001	-0.001	0.000	0.000	0.000	0.000
40	A	66	GLU	-1	-0.918	-0.969	21.349	-0.164	-0.164	0.000	0.000	0.000	0.000
41	A	67	GLN	0	-0.036	-0.010	23.047	-0.001	-0.001	0.000	0.000	0.000	0.000
42	A	68	ARG	1	0.753	0.866	20.572	0.133	0.133	0.000	0.000	0.000	0.000
43	A	69	LEU	0	0.013	0.014	16.193	-0.001	-0.001	0.000	0.000	0.000	0.000
44	A	70	PRO	0	-0.060	-0.019	16.998	0.015	0.015	0.000	0.000	0.000	0.000
45	A	71	GLU	-1	-0.877	-0.952	19.768	-0.154	-0.154	0.000	0.000	0.000	0.000
46	A	72	GLU	-1	-0.884	-0.939	17.424	-0.259	-0.259	0.000	0.000	0.000	0.000
47	A	73	PRO	0	0.010	0.023	13.810	-0.003	-0.003	0.000	0.000	0.000	0.000
48	A	74	LEU	0	-0.032	-0.028	8.074	-0.017	-0.017	0.000	0.000	0.000	0.000
49	A	75	VAL	0	-0.009	0.005	9.152	0.022	0.022	0.000	0.000	0.000	0.000
50	A	76	VAL	0	0.022	-0.002	3.826	-0.322	-0.249	0.000	-0.018	-0.055	0.000
51	A	77	GLN	0	-0.044	-0.026	3.530	0.251	0.529	0.009	-0.104	-0.184	0.000
52	A	78	PRO	0	-0.027	-0.017	2.459	-2.910	-1.522	1.900	-1.833	-1.455	-0.018
53	A	79	VAL	0	-0.025	-0.014	2.058	-0.992	-0.272	2.297	-1.191	-1.827	-0.007
54	A	80	GLU	-1	-0.893	-0.934	3.757	0.197	0.240	0.010	-0.017	-0.035	0.000
55	A	81	LYS	1	0.919	0.944	7.180	0.069	0.069	0.000	0.000	0.000	0.000
56	A	82	VAL	0	0.013	0.010	8.467	-0.068	-0.068	0.000	0.000	0.000	0.000
57	A	83	GLY	0	-0.003	-0.004	10.139	0.086	0.086	0.000	0.000	0.000	0.000
58	A	84	GLN	0	-0.024	-0.019	11.705	0.011	0.011	0.000	0.000	0.000	0.000
59	A	85	PHE	0	-0.008	-0.001	14.766	0.010	0.010	0.000	0.000	0.000	0.000
60	A	86	GLY	0	0.042	0.029	16.748	0.013	0.013	0.000	0.000	0.000	0.000
61	A	87	GLY	0	-0.018	-0.010	17.246	0.005	0.005	0.000	0.000	0.000	0.000
62	A	88	THR	0	-0.023	-0.031	19.295	-0.003	-0.003	0.000	0.000	0.000	0.000
63	A	89	TRP	0	-0.036	-0.025	12.157	0.006	0.006	0.000	0.000	0.000	0.000
64	A	90	ARG	1	0.808	0.889	18.021	-0.074	-0.074	0.000	0.000	0.000	0.000
65	A	91	ARG	1	0.914	0.963	15.176	-0.234	-0.234	0.000	0.000	0.000	0.000
66	A	92	VAL	0	-0.006	0.005	20.628	-0.018	-0.018	0.000	0.000	0.000	0.000
67	A	93	TRP	0	-0.001	-0.004	22.582	0.023	0.023	0.000	0.000	0.000	0.000
68	A	94	LYS	1	0.884	0.939	24.616	-0.148	-0.148	0.000	0.000	0.000	0.000
69	A	95	GLY	0	0.020	0.016	27.310	-0.006	-0.006	0.000	0.000	0.000	0.000
70	A	96	PRO	0	0.092	0.037	27.352	0.011	0.011	0.000	0.000	0.000	0.000
71	A	97	SER	0	-0.029	-0.003	27.854	0.007	0.007	0.000	0.000	0.000	0.000
72	A	98	ASP	-1	-0.783	-0.867	23.792	0.178	0.178	0.000	0.000	0.000	0.000
73	A	99	ARG	1	0.882	0.933	23.317	-0.075	-0.075	0.000	0.000	0.000	0.000
74	A	100	TRP	0	0.044	-0.008	20.904	0.012	0.012	0.000	0.000	0.000	0.000
75	A	101	GLY	0	-0.032	-0.028	18.808	0.032	0.032	0.000	0.000	0.000	0.000
76	A	102	ILE	0	0.009	0.019	17.641	0.027	0.027	0.000	0.000	0.000	0.000
77	A	103	SER	0	-0.059	-0.079	17.490	0.004	0.004	0.000	0.000	0.000	0.000
78	A	104	LYS	1	0.838	0.904	14.900	-0.313	-0.313	0.000	0.000	0.000	0.000
79	A	105	LEU	0	-0.083	-0.041	13.101	0.084	0.084	0.000	0.000	0.000	0.000
80	A	106	ILE	0	-0.013	0.000	12.870	-0.005	-0.005	0.000	0.000	0.000	0.000
81	A	107	GLU	-1	-0.711	-0.747	14.227	0.231	0.231	0.000	0.000	0.000	0.000
82	A	108	VAL	0	-0.006	-0.001	12.367	0.022	0.022	0.000	0.000	0.000	0.000
83	A	109	LYS	1	0.819	0.924	12.490	-0.237	-0.237	0.000	0.000	0.000	0.000
84	A	110	LEU	0	0.026	0.013	13.577	-0.050	-0.050	0.000	0.000	0.000	0.000
85	A	111	ALA	0	0.015	0.004	12.307	-0.061	-0.061	0.000	0.000	0.000	0.000
86	A	112	PHE	0	0.001	0.004	8.328	0.036	0.036	0.000	0.000	0.000	0.000
87	A	113	TRP	0	0.048	0.021	10.122	-0.126	-0.126	0.000	0.000	0.000	0.000
88	A	114	ASP	-1	-0.826	-0.928	7.099	0.733	0.733	0.000	0.000	0.000	0.000
89	A	115	LYS	1	0.903	0.947	4.946	-1.800	-1.800	0.000	0.000	0.000	0.000
90	A	116	GLU	-1	-0.974	-0.979	7.059	0.159	0.159	0.000	0.000	0.000	0.000
91	A	117	GLY	0	0.032	0.005	10.333	-0.093	-0.093	0.000	0.000	0.000	0.000
92	A	118	GLY	0	-0.027	-0.015	12.502	-0.097	-0.097	0.000	0.000	0.000	0.000
93	A	119	LYS	1	0.897	0.966	9.465	0.078	0.078	0.000	0.000	0.000	0.000
94	A	120	LEU	0	0.004	0.003	11.837	0.080	0.080	0.000	0.000	0.000	0.000
95	A	121	VAL	0	-0.037	-0.016	6.657	-0.158	-0.158	0.000	0.000	0.000	0.000
96	A	122	PRO	0	-0.001	-0.006	9.401	0.081	0.081	0.000	0.000	0.000	0.000
97	A	123	GLY	0	0.038	0.022	9.361	-0.052	-0.052	0.000	0.000	0.000	0.000
98	A	124	LEU	0	0.004	-0.002	11.482	-0.059	-0.059	0.000	0.000	0.000	0.000
99	A	125	ALA	0	-0.064	-0.018	14.822	-0.003	-0.003	0.000	0.000	0.000	0.000
100	A	126	LYS	1	0.873	0.931	14.280	0.171	0.171	0.000	0.000	0.000	0.000
101	A	127	SER	0	-0.010	-0.014	15.281	-0.025	-0.025	0.000	0.000	0.000	0.000
102	A	128	TRP	0	0.024	0.004	12.861	0.014	0.014	0.000	0.000	0.000	0.000
103	A	129	GLU	-1	-0.883	-0.935	19.648	-0.091	-0.091	0.000	0.000	0.000	0.000
104	A	130	VAL	0	-0.011	0.007	21.967	0.012	0.012	0.000	0.000	0.000	0.000
105	A	131	LEU	0	0.003	-0.001	24.551	-0.003	-0.003	0.000	0.000	0.000	0.000
106	A	132	GLU	-1	-0.941	-0.988	28.320	-0.007	-0.007	0.000	0.000	0.000	0.000
107	A	133	ASN	0	-0.036	-0.025	29.639	0.004	0.004	0.000	0.000	0.000	0.000
108	A	134	GLY	0	0.122	0.051	26.929	0.006	0.006	0.000	0.000	0.000	0.000
109	A	135	ARG	1	0.904	0.993	27.883	0.005	0.005	0.000	0.000	0.000	0.000
110	A	136	VAL	0	0.024	0.012	28.194	0.003	0.003	0.000	0.000	0.000	0.000
111	A	137	TYR	0	-0.052	-0.068	22.773	-0.003	-0.003	0.000	0.000	0.000	0.000
112	A	138	ILE	0	0.011	0.013	23.679	0.004	0.004	0.000	0.000	0.000	0.000
113	A	139	PHE	0	-0.016	-0.020	17.870	-0.007	-0.007	0.000	0.000	0.000	0.000
114	A	140	HIS	0	0.002	0.000	20.129	0.002	0.002	0.000	0.000	0.000	0.000
115	A	141	LEU	0	-0.024	-0.019	18.943	-0.022	-0.022	0.000	0.000	0.000	0.000
116	A	142	ARG	1	0.773	0.884	12.754	0.344	0.344	0.000	0.000	0.000	0.000
117	A	143	LYS	1	0.967	0.992	19.364	0.121	0.121	0.000	0.000	0.000	0.000
118	A	144	GLY	0	0.018	0.009	21.667	-0.015	-0.015	0.000	0.000	0.000	0.000
119	A	145	VAL	0	-0.005	0.008	17.929	-0.005	-0.005	0.000	0.000	0.000	0.000
120	A	146	LYS	1	0.797	0.906	20.655	0.135	0.135	0.000	0.000	0.000	0.000
121	A	147	TRP	0	0.007	0.008	20.913	-0.003	-0.003	0.000	0.000	0.000	0.000
122	A	148	SER	0	-0.014	0.001	21.209	-0.005	-0.005	0.000	0.000	0.000	0.000
123	A	149	ASP	-1	-0.808	-0.904	22.637	-0.035	-0.035	0.000	0.000	0.000	0.000
124	A	150	GLY	0	-0.020	-0.008	24.989	0.000	0.000	0.000	0.000	0.000	0.000
125	A	151	ALA	0	-0.030	-0.005	26.270	-0.006	-0.006	0.000	0.000	0.000	0.000
126	A	152	PRO	0	-0.032	-0.026	25.357	-0.005	-0.005	0.000	0.000	0.000	0.000
127	A	153	TYR	0	-0.037	-0.034	19.604	0.003	0.003	0.000	0.000	0.000	0.000
128	A	154	THR	0	-0.036	-0.021	23.770	-0.009	-0.009	0.000	0.000	0.000	0.000
129	A	155	ALA	0	0.041	0.004	24.632	0.007	0.007	0.000	0.000	0.000	0.000
130	A	156	HIS	0	-0.019	-0.015	25.572	0.013	0.013	0.000	0.000	0.000	0.000
131	A	157	ASP	-1	-0.768	-0.893	24.779	-0.023	-0.023	0.000	0.000	0.000	0.000
132	A	158	ILE	0	-0.015	-0.005	21.422	0.010	0.010	0.000	0.000	0.000	0.000
133	A	159	VAL	0	-0.007	-0.001	25.203	0.009	0.009	0.000	0.000	0.000	0.000
134	A	160	PHE	0	-0.022	-0.011	28.579	0.005	0.005	0.000	0.000	0.000	0.000
135	A	161	TRP	0	0.025	0.026	23.546	0.003	0.003	0.000	0.000	0.000	0.000
136	A	162	VAL	0	0.025	-0.002	26.204	0.006	0.006	0.000	0.000	0.000	0.000
137	A	163	ASN	0	-0.036	-0.024	28.621	0.005	0.005	0.000	0.000	0.000	0.000
138	A	164	ASP	-1	-0.816	-0.857	31.890	0.007	0.007	0.000	0.000	0.000	0.000
139	A	165	ILE	0	0.008	0.015	28.199	0.001	0.001	0.000	0.000	0.000	0.000
140	A	166	VAL	0	-0.037	0.001	26.976	0.004	0.004	0.000	0.000	0.000	0.000
141	A	167	GLY	0	0.001	-0.015	30.249	0.002	0.002	0.000	0.000	0.000	0.000
142	A	168	ASN	0	-0.023	0.003	33.381	-0.002	-0.002	0.000	0.000	0.000	0.000
143	A	169	ASP	-1	-0.891	-0.962	35.391	0.032	0.032	0.000	0.000	0.000	0.000
144	A	170	ASP	-1	-0.931	-0.954	37.844	0.027	0.027	0.000	0.000	0.000	0.000
145	A	171	ILE	0	-0.070	-0.038	32.285	0.002	0.002	0.000	0.000	0.000	0.000
146	A	172	THR	0	-0.041	-0.036	30.849	0.007	0.007	0.000	0.000	0.000	0.000
147	A	173	PRO	0	0.003	0.003	33.688	-0.001	-0.001	0.000	0.000	0.000	0.000
148	A	174	SER	0	-0.062	-0.027	33.378	-0.002	-0.002	0.000	0.000	0.000	0.000
149	A	175	LYS	1	0.888	0.958	31.978	-0.035	-0.035	0.000	0.000	0.000	0.000
150	A	176	PRO	0	-0.009	0.008	27.157	0.004	0.004	0.000	0.000	0.000	0.000
151	A	177	ASP	-1	-0.796	-0.921	26.314	0.098	0.098	0.000	0.000	0.000	0.000
152	A	178	TRP	0	-0.045	-0.042	24.983	-0.012	-0.012	0.000	0.000	0.000	0.000
153	A	179	TYR	0	0.003	-0.004	27.901	-0.008	-0.008	0.000	0.000	0.000	0.000
154	A	180	ASN	0	0.027	0.013	30.373	-0.009	-0.009	0.000	0.000	0.000	0.000
155	A	181	ILE	0	-0.106	-0.026	29.603	-0.004	-0.004	0.000	0.000	0.000	0.000
156	A	182	GLY	0	0.030	0.023	32.223	-0.001	-0.001	0.000	0.000	0.000	0.000
157	A	183	VAL	0	0.012	-0.005	28.533	-0.001	-0.001	0.000	0.000	0.000	0.000
158	A	184	LYS	1	0.953	0.975	31.941	0.001	0.001	0.000	0.000	0.000	0.000
159	A	185	VAL	0	0.009	0.006	27.402	-0.002	-0.002	0.000	0.000	0.000	0.000
160	A	186	GLU	-1	-0.974	-0.989	29.637	-0.019	-0.019	0.000	0.000	0.000	0.000
161	A	187	ALA	0	0.007	0.005	28.536	-0.003	-0.003	0.000	0.000	0.000	0.000
162	A	188	LEU	0	-0.043	-0.018	28.245	0.001	0.001	0.000	0.000	0.000	0.000
163	A	189	ASP	-1	-0.831	-0.899	27.617	-0.077	-0.077	0.000	0.000	0.000	0.000
164	A	190	ASP	-1	-0.888	-0.950	27.616	-0.056	-0.056	0.000	0.000	0.000	0.000
165	A	191	TYR	0	-0.040	-0.037	23.347	-0.002	-0.002	0.000	0.000	0.000	0.000
166	A	192	THR	0	0.033	0.019	23.525	-0.013	-0.013	0.000	0.000	0.000	0.000
167	A	193	VAL	0	-0.008	-0.005	22.875	0.008	0.008	0.000	0.000	0.000	0.000
168	A	194	LYS	1	0.942	0.981	24.937	0.020	0.020	0.000	0.000	0.000	0.000
169	A	195	PHE	0	-0.007	-0.014	23.017	0.006	0.006	0.000	0.000	0.000	0.000
170	A	196	GLU	-1	-0.924	-0.966	27.462	-0.010	-0.010	0.000	0.000	0.000	0.000
171	A	197	PHE	0	-0.018	-0.009	26.010	0.004	0.004	0.000	0.000	0.000	0.000
172	A	198	SER	0	-0.039	-0.011	31.443	-0.004	-0.004	0.000	0.000	0.000	0.000
173	A	199	LYS	1	0.915	0.946	32.912	-0.033	-0.033	0.000	0.000	0.000	0.000
174	A	200	PRO	0	-0.003	-0.010	30.877	0.000	0.000	0.000	0.000	0.000	0.000
175	A	201	TYR	0	0.034	-0.002	26.579	0.008	0.008	0.000	0.000	0.000	0.000
176	A	202	GLY	0	0.080	0.087	25.339	-0.001	-0.001	0.000	0.000	0.000	0.000
177	A	203	LEU	0	0.013	0.007	23.411	0.005	0.005	0.000	0.000	0.000	0.000
178	A	204	PHE	0	-0.017	0.004	22.439	0.019	0.019	0.000	0.000	0.000	0.000
179	A	205	LEU	0	0.041	0.015	18.731	0.007	0.007	0.000	0.000	0.000	0.000
180	A	206	LEU	0	0.019	0.000	17.834	0.017	0.017	0.000	0.000	0.000	0.000
181	A	207	LYS	1	0.860	0.947	18.552	-0.096	-0.096	0.000	0.000	0.000	0.000
182	A	208	VAL	0	-0.016	0.000	15.987	0.014	0.014	0.000	0.000	0.000	0.000
183	A	209	PRO	0	0.022	0.014	12.891	-0.008	-0.008	0.000	0.000	0.000	0.000
184	A	210	TYR	0	-0.075	-0.017	14.246	0.049	0.049	0.000	0.000	0.000	0.000
185	A	211	GLY	0	0.017	0.003	16.916	0.002	0.002	0.000	0.000	0.000	0.000
186	A	212	GLY	0	-0.014	-0.012	17.826	0.006	0.006	0.000	0.000	0.000	0.000
187	A	213	PHE	0	0.009	-0.008	19.304	-0.017	-0.017	0.000	0.000	0.000	0.000
188	A	214	THR	0	0.011	0.017	16.380	-0.009	-0.009	0.000	0.000	0.000	0.000
189	A	215	GLY	0	0.008	0.022	19.620	-0.017	-0.017	0.000	0.000	0.000	0.000
190	A	216	ALA	0	-0.030	-0.015	22.730	0.008	0.008	0.000	0.000	0.000	0.000
191	A	217	PRO	0	0.060	0.037	24.735	-0.006	-0.006	0.000	0.000	0.000	0.000
192	A	218	ALA	0	0.030	0.021	26.864	0.003	0.003	0.000	0.000	0.000	0.000
193	A	219	HIS	0	-0.086	-0.067	26.802	0.003	0.003	0.000	0.000	0.000	0.000
194	A	220	TYR	0	0.024	0.029	29.469	0.002	0.002	0.000	0.000	0.000	0.000
195	A	221	LEU	0	0.036	-0.004	28.275	0.002	0.002	0.000	0.000	0.000	0.000
196	A	222	LYS	1	0.938	0.979	32.241	0.013	0.013	0.000	0.000	0.000	0.000
197	A	223	GLN	0	-0.055	-0.006	34.467	0.001	0.001	0.000	0.000	0.000	0.000
198	A	224	PHE	0	0.003	-0.006	33.571	0.001	0.001	0.000	0.000	0.000	0.000
199	A	225	HIS	0	-0.002	-0.004	34.609	0.000	0.000	0.000	0.000	0.000	0.000
200	A	226	PRO	0	0.074	0.024	37.639	-0.003	-0.003	0.000	0.000	0.000	0.000
201	A	227	LYS	1	0.842	0.951	36.739	-0.005	-0.005	0.000	0.000	0.000	0.000
202	A	228	TYR	0	-0.163	-0.151	34.983	-0.004	-0.004	0.000	0.000	0.000	0.000
203	A	229	THR	0	-0.036	-0.016	39.039	-0.003	-0.003	0.000	0.000	0.000	0.000
204	A	230	PRO	0	0.006	0.003	41.782	0.002	0.002	0.000	0.000	0.000	0.000
205	A	231	MET	0	0.083	0.041	43.328	0.000	0.000	0.000	0.000	0.000	0.000
206	A	232	GLU	-1	-0.891	-0.944	45.605	0.005	0.005	0.000	0.000	0.000	0.000
207	A	233	GLU	-1	-0.960	-1.000	44.081	0.001	0.001	0.000	0.000	0.000	0.000
208	A	234	ILE	0	-0.046	-0.016	40.421	0.000	0.000	0.000	0.000	0.000	0.000
209	A	235	GLU	-1	-0.897	-0.980	42.852	0.013	0.013	0.000	0.000	0.000	0.000
210	A	236	LYS	1	0.802	0.919	45.474	-0.002	-0.002	0.000	0.000	0.000	0.000
211	A	237	LYS	1	0.873	0.938	39.464	-0.003	-0.003	0.000	0.000	0.000	0.000
212	A	238	MET	0	-0.043	0.046	41.331	0.001	0.001	0.000	0.000	0.000	0.000
213	A	239	VAL	0	0.002	0.014	40.935	-0.002	-0.002	0.000	0.000	0.000	0.000
214	A	240	GLU	-1	-0.918	-0.971	43.697	0.017	0.017	0.000	0.000	0.000	0.000
215	A	241	GLY	0	-0.050	-0.034	45.672	0.000	0.000	0.000	0.000	0.000	0.000
216	A	242	VAL	0	-0.052	-0.017	39.231	0.002	0.002	0.000	0.000	0.000	0.000
217	A	243	HIS	0	-0.041	-0.021	37.100	0.000	0.000	0.000	0.000	0.000	0.000
218	A	244	ASN	0	-0.027	-0.009	41.542	-0.004	-0.004	0.000	0.000	0.000	0.000
219	A	245	THR	0	-0.007	0.009	40.557	-0.003	-0.003	0.000	0.000	0.000	0.000
220	A	246	TRP	0	0.057	-0.019	36.897	0.000	0.000	0.000	0.000	0.000	0.000
221	A	247	VAL	0	0.001	0.000	36.112	0.000	0.000	0.000	0.000	0.000	0.000
222	A	248	ASP	-1	-0.816	-0.917	36.101	0.037	0.037	0.000	0.000	0.000	0.000
223	A	249	LEU	0	-0.010	0.006	36.213	0.001	0.001	0.000	0.000	0.000	0.000
224	A	250	PHE	0	-0.016	-0.023	30.966	-0.001	-0.001	0.000	0.000	0.000	0.000
225	A	251	ASN	0	0.011	-0.018	31.669	0.000	0.000	0.000	0.000	0.000	0.000
226	A	252	ASP	-1	-0.828	-0.899	31.060	0.043	0.043	0.000	0.000	0.000	0.000
227	A	253	LYS	1	0.869	0.949	31.489	-0.017	-0.017	0.000	0.000	0.000	0.000
228	A	254	ASN	0	-0.016	-0.009	27.067	-0.006	-0.006	0.000	0.000	0.000	0.000
229	A	255	ASP	-1	-0.682	-0.812	27.317	0.075	0.075	0.000	0.000	0.000	0.000
230	A	256	PHE	0	-0.020	-0.043	21.144	0.001	0.001	0.000	0.000	0.000	0.000
231	A	257	LEU	0	-0.118	-0.041	23.936	0.003	0.003	0.000	0.000	0.000	0.000
232	A	258	GLU	-1	-0.882	-0.955	25.312	0.057	0.057	0.000	0.000	0.000	0.000
233	A	259	ASN	0	-0.038	-0.029	28.219	-0.008	-0.008	0.000	0.000	0.000	0.000
234	A	260	THR	0	-0.032	-0.022	27.285	0.000	0.000	0.000	0.000	0.000	0.000
235	A	261	GLU	-1	-0.987	-0.999	27.858	-0.006	-0.006	0.000	0.000	0.000	0.000
236	A	262	LEU	0	-0.080	-0.011	24.956	-0.006	-0.006	0.000	0.000	0.000	0.000
237	A	263	PRO	0	-0.063	-0.014	25.032	-0.001	-0.001	0.000	0.000	0.000	0.000
238	A	264	THR	0	0.049	-0.004	19.919	0.005	0.005	0.000	0.000	0.000	0.000
239	A	265	LEU	0	0.025	0.008	17.254	-0.016	-0.016	0.000	0.000	0.000	0.000
240	A	266	SER	0	-0.020	-0.033	15.404	-0.020	-0.020	0.000	0.000	0.000	0.000
241	A	267	PRO	0	-0.024	-0.006	12.034	-0.024	-0.024	0.000	0.000	0.000	0.000
242	A	268	TRP	0	-0.035	-0.040	11.764	-0.006	-0.006	0.000	0.000	0.000	0.000
243	A	269	LYS	1	0.956	0.979	17.599	0.036	0.036	0.000	0.000	0.000	0.000
244	A	270	PRO	0	0.022	0.021	21.143	-0.003	-0.003	0.000	0.000	0.000	0.000
245	A	271	ILE	0	-0.036	-0.022	24.006	-0.007	-0.007	0.000	0.000	0.000	0.000
246	A	272	THR	0	-0.028	-0.003	26.745	-0.001	-0.001	0.000	0.000	0.000	0.000
247	A	273	ASP	-1	-0.732	-0.835	28.103	0.049	0.049	0.000	0.000	0.000	0.000
248	A	274	PRO	0	-0.049	-0.032	27.358	0.004	0.004	0.000	0.000	0.000	0.000
249	A	275	THR	0	-0.088	-0.083	28.916	0.005	0.005	0.000	0.000	0.000	0.000
250	A	276	GLU	-1	-0.894	-0.944	30.929	0.033	0.033	0.000	0.000	0.000	0.000
251	A	277	GLN	0	-0.033	-0.025	30.521	0.000	0.000	0.000	0.000	0.000	0.000
252	A	278	PHE	0	-0.046	-0.033	26.965	0.007	0.007	0.000	0.000	0.000	0.000
253	A	279	TYR	0	0.030	0.034	22.888	0.000	0.000	0.000	0.000	0.000	0.000
254	A	280	ILE	0	-0.010	-0.023	23.415	0.009	0.009	0.000	0.000	0.000	0.000
255	A	281	LEU	0	0.019	0.016	18.297	-0.002	-0.002	0.000	0.000	0.000	0.000
256	A	282	GLU	-1	-0.868	-0.943	20.827	-0.022	-0.022	0.000	0.000	0.000	0.000
257	A	283	ARG	1	0.830	0.887	15.600	0.131	0.131	0.000	0.000	0.000	0.000
258	A	284	ASN	0	0.014	0.008	17.423	-0.003	-0.003	0.000	0.000	0.000	0.000
259	A	285	PRO	0	-0.011	-0.004	18.151	-0.022	-0.022	0.000	0.000	0.000	0.000
260	A	286	TYR	0	0.006	0.000	20.012	-0.017	-0.017	0.000	0.000	0.000	0.000
261	A	287	PHE	0	-0.034	0.000	10.734	-0.008	-0.008	0.000	0.000	0.000	0.000
262	A	288	TRP	0	0.041	0.005	11.540	-0.044	-0.044	0.000	0.000	0.000	0.000
263	A	289	ALA	0	-0.015	-0.008	9.672	-0.037	-0.037	0.000	0.000	0.000	0.000
264	A	290	VAL	0	-0.015	-0.012	11.017	0.065	0.065	0.000	0.000	0.000	0.000
265	A	291	ASP	-1	-0.754	-0.801	8.967	-0.867	-0.867	0.000	0.000	0.000	0.000
266	A	292	ILE	0	-0.040	-0.034	7.501	0.053	0.053	0.000	0.000	0.000	0.000
267	A	293	GLU	-1	-0.947	-0.982	10.226	-0.309	-0.309	0.000	0.000	0.000	0.000
268	A	294	GLY	0	0.010	0.007	12.877	0.061	0.061	0.000	0.000	0.000	0.000
269	A	295	ASN	0	-0.039	-0.031	12.821	0.096	0.096	0.000	0.000	0.000	0.000
270	A	296	GLN	0	-0.030	-0.022	12.671	-0.067	-0.067	0.000	0.000	0.000	0.000
271	A	297	LEU	0	-0.047	0.003	8.043	0.034	0.034	0.000	0.000	0.000	0.000
272	A	298	PRO	0	0.035	-0.001	11.464	0.026	0.026	0.000	0.000	0.000	0.000
273	A	299	TYR	0	-0.066	-0.077	8.258	0.005	0.005	0.000	0.000	0.000	0.000
274	A	300	ILE	0	0.000	0.000	12.615	0.025	0.025	0.000	0.000	0.000	0.000
275	A	301	ASP	-1	-0.784	-0.843	15.193	-0.079	-0.079	0.000	0.000	0.000	0.000
276	A	302	TYR	0	-0.035	-0.026	18.678	0.002	0.002	0.000	0.000	0.000	0.000
277	A	303	VAL	0	0.001	0.009	16.395	0.008	0.008	0.000	0.000	0.000	0.000
278	A	304	ARG	1	0.911	0.973	18.995	-0.061	-0.061	0.000	0.000	0.000	0.000
279	A	305	HIS	0	0.017	0.009	18.864	0.035	0.035	0.000	0.000	0.000	0.000
280	A	306	GLU	-1	-0.901	-0.957	23.288	0.062	0.062	0.000	0.000	0.000	0.000
281	A	307	TYR	0	-0.029	-0.012	26.476	0.009	0.009	0.000	0.000	0.000	0.000
282	A	308	VAL	0	-0.027	-0.018	27.147	-0.005	-0.005	0.000	0.000	0.000	0.000
283	A	309	LYS	1	0.945	0.962	29.857	-0.060	-0.060	0.000	0.000	0.000	0.000
284	A	310	ASN	0	0.000	-0.003	31.195	0.002	0.002	0.000	0.000	0.000	0.000
285	A	311	ASP	-1	-0.738	-0.882	28.063	0.139	0.139	0.000	0.000	0.000	0.000
286	A	312	GLU	-1	-0.892	-0.949	28.604	0.105	0.105	0.000	0.000	0.000	0.000
287	A	313	VAL	0	-0.064	-0.038	29.425	-0.002	-0.002	0.000	0.000	0.000	0.000
288	A	314	ILE	0	-0.017	-0.006	24.089	0.001	0.001	0.000	0.000	0.000	0.000
289	A	315	LEU	0	0.017	0.013	25.689	0.006	0.006	0.000	0.000	0.000	0.000
290	A	316	LEU	0	0.055	0.025	27.158	0.000	0.000	0.000	0.000	0.000	0.000
291	A	317	LYS	1	0.968	1.067	26.076	-0.085	-0.085	0.000	0.000	0.000	0.000
292	A	318	ALA	0	-0.025	-0.012	22.951	0.000	0.000	0.000	0.000	0.000	0.000
293	A	319	ILE	0	-0.007	0.002	23.867	0.001	0.001	0.000	0.000	0.000	0.000
294	A	320	SER	0	-0.087	-0.111	26.281	-0.005	-0.005	0.000	0.000	0.000	0.000
295	A	321	GLY	0	-0.027	0.000	23.239	-0.008	-0.008	0.000	0.000	0.000	0.000
296	A	322	GLU	-1	-0.989	-1.019	23.892	0.068	0.068	0.000	0.000	0.000	0.000
297	A	323	ILE	0	-0.059	-0.016	18.951	-0.001	-0.001	0.000	0.000	0.000	0.000
298	A	324	ASP	-1	-0.792	-0.885	17.105	0.094	0.094	0.000	0.000	0.000	0.000
299	A	325	MET	0	0.020	0.021	12.126	0.022	0.022	0.000	0.000	0.000	0.000
300	A	326	GLN	0	-0.024	-0.015	15.702	-0.019	-0.019	0.000	0.000	0.000	0.000
301	A	327	TRP	0	0.057	0.015	14.676	0.018	0.018	0.000	0.000	0.000	0.000
302	A	328	ARG	1	0.809	0.922	16.647	-0.246	-0.246	0.000	0.000	0.000	0.000
303	A	329	HIS	0	-0.013	-0.040	18.885	0.002	0.002	0.000	0.000	0.000	0.000
304	A	330	ILE	0	0.000	0.001	19.384	-0.013	-0.013	0.000	0.000	0.000	0.000
305	A	331	GLY	0	0.061	0.023	19.389	-0.012	-0.012	0.000	0.000	0.000	0.000
306	A	332	GLY	0	-0.011	0.007	20.291	0.001	0.001	0.000	0.000	0.000	0.000
307	A	333	LEU	0	-0.011	-0.012	23.661	-0.013	-0.013	0.000	0.000	0.000	0.000
308	A	334	GLY	0	-0.044	-0.039	22.860	-0.013	-0.013	0.000	0.000	0.000	0.000
309	A	335	ALA	0	0.053	0.044	23.919	0.001	0.001	0.000	0.000	0.000	0.000
310	A	336	GLY	0	0.007	0.017	25.451	-0.011	-0.011	0.000	0.000	0.000	0.000
311	A	337	ALA	0	0.088	0.033	27.959	0.004	0.004	0.000	0.000	0.000	0.000
312	A	338	GLY	0	-0.026	-0.020	29.579	-0.001	-0.001	0.000	0.000	0.000	0.000
313	A	339	ASN	0	-0.024	-0.024	26.884	-0.011	-0.011	0.000	0.000	0.000	0.000
314	A	340	PHE	0	0.052	0.024	21.465	0.006	0.006	0.000	0.000	0.000	0.000
315	A	341	THR	0	0.037	0.023	25.616	0.002	0.002	0.000	0.000	0.000	0.000
316	A	342	LEU	0	0.014	0.018	27.986	-0.003	-0.003	0.000	0.000	0.000	0.000
317	A	343	LEU	0	0.009	0.014	22.237	-0.002	-0.002	0.000	0.000	0.000	0.000
318	A	344	MET	0	-0.016	0.014	22.032	0.011	0.011	0.000	0.000	0.000	0.000
319	A	345	GLU	-1	-0.915	-0.946	24.923	0.092	0.092	0.000	0.000	0.000	0.000
320	A	346	ASN	0	-0.056	-0.031	26.899	-0.014	-0.014	0.000	0.000	0.000	0.000
321	A	347	SER	0	-0.069	-0.032	22.277	-0.004	-0.004	0.000	0.000	0.000	0.000
322	A	348	GLN	0	-0.025	-0.024	23.855	-0.009	-0.009	0.000	0.000	0.000	0.000
323	A	349	SER	0	0.026	0.009	25.838	-0.005	-0.005	0.000	0.000	0.000	0.000
324	A	350	GLY	0	0.031	0.021	25.059	-0.006	-0.006	0.000	0.000	0.000	0.000
325	A	351	GLY	0	-0.030	-0.016	23.176	-0.001	-0.001	0.000	0.000	0.000	0.000
326	A	352	TYR	0	-0.135	-0.083	19.134	-0.001	-0.001	0.000	0.000	0.000	0.000
327	A	353	ARG	1	0.893	0.946	11.724	-0.266	-0.266	0.000	0.000	0.000	0.000
328	A	354	VAL	0	0.031	0.001	17.552	0.016	0.016	0.000	0.000	0.000	0.000
329	A	355	LEU	0	-0.056	-0.029	11.800	-0.012	-0.012	0.000	0.000	0.000	0.000
330	A	356	LYS	1	0.950	0.969	15.310	-0.251	-0.251	0.000	0.000	0.000	0.000
331	A	357	TRP	0	-0.063	-0.034	9.922	0.049	0.049	0.000	0.000	0.000	0.000
332	A	358	ILE	0	0.104	0.068	15.078	-0.054	-0.054	0.000	0.000	0.000	0.000
333	A	359	ALA	0	0.003	0.010	16.630	0.062	0.062	0.000	0.000	0.000	0.000
334	A	360	ALA	0	0.024	0.011	17.559	0.000	0.000	0.000	0.000	0.000	0.000
335	A	361	ASN	0	-0.046	-0.024	19.354	-0.015	-0.015	0.000	0.000	0.000	0.000
336	A	362	GLY	0	0.072	0.027	22.976	0.004	0.004	0.000	0.000	0.000	0.000
337	A	363	SER	0	-0.031	-0.035	24.347	-0.016	-0.016	0.000	0.000	0.000	0.000
338	A	364	ALA	0	0.077	0.048	27.235	0.004	0.004	0.000	0.000	0.000	0.000
339	A	365	SER	0	-0.076	-0.092	28.504	-0.009	-0.009	0.000	0.000	0.000	0.000
340	A	366	ARG	1	0.783	0.873	30.716	-0.122	-0.122	0.000	0.000	0.000	0.000
341	A	367	ILE	0	-0.017	-0.003	33.041	-0.003	-0.003	0.000	0.000	0.000	0.000
342	A	368	SER	0	-0.008	0.016	36.066	0.003	0.003	0.000	0.000	0.000	0.000
343	A	369	LEU	0	-0.032	-0.022	37.968	-0.002	-0.002	0.000	0.000	0.000	0.000
344	A	370	ASN	0	0.003	-0.016	41.382	0.001	0.001	0.000	0.000	0.000	0.000
345	A	371	TYR	0	-0.043	-0.047	38.280	-0.004	-0.004	0.000	0.000	0.000	0.000
346	A	372	ALA	0	0.016	0.009	44.109	-0.003	-0.003	0.000	0.000	0.000	0.000
347	A	373	HIS	0	-0.031	-0.027	46.554	-0.003	-0.003	0.000	0.000	0.000	0.000
348	A	374	SER	0	0.060	0.026	48.645	-0.002	-0.002	0.000	0.000	0.000	0.000
349	A	375	ASP	-1	-0.812	-0.885	52.151	0.036	0.036	0.000	0.000	0.000	0.000
350	A	376	GLU	-1	-0.888	-0.955	52.260	0.034	0.034	0.000	0.000	0.000	0.000
351	A	377	VAL	0	-0.076	-0.034	53.125	0.000	0.000	0.000	0.000	0.000	0.000
352	A	378	LEU	0	0.024	0.004	49.422	0.000	0.000	0.000	0.000	0.000	0.000
353	A	379	ARG	1	0.896	0.970	48.121	-0.038	-0.038	0.000	0.000	0.000	0.000
354	A	380	LYS	1	0.909	0.957	47.910	-0.034	-0.034	0.000	0.000	0.000	0.000
355	A	381	VAL	0	-0.009	0.001	47.663	0.000	0.000	0.000	0.000	0.000	0.000
356	A	382	PHE	0	0.009	0.001	44.681	0.002	0.002	0.000	0.000	0.000	0.000
357	A	383	ASN	0	-0.078	-0.070	43.656	0.004	0.004	0.000	0.000	0.000	0.000
358	A	384	ASP	-1	-0.871	-0.926	44.309	0.043	0.043	0.000	0.000	0.000	0.000
359	A	385	VAL	0	0.031	0.007	39.412	0.002	0.002	0.000	0.000	0.000	0.000
360	A	386	ARG	1	0.929	0.977	41.288	-0.037	-0.037	0.000	0.000	0.000	0.000
361	A	387	PHE	0	0.075	0.027	43.352	0.001	0.001	0.000	0.000	0.000	0.000
362	A	388	ARG	1	0.893	0.970	38.712	-0.061	-0.061	0.000	0.000	0.000	0.000
363	A	389	GLN	0	0.005	-0.004	38.257	0.001	0.001	0.000	0.000	0.000	0.000
364	A	390	ALA	0	-0.007	-0.004	39.383	0.002	0.002	0.000	0.000	0.000	0.000
365	A	391	LEU	0	-0.007	-0.003	40.502	0.001	0.001	0.000	0.000	0.000	0.000
366	A	392	SER	0	-0.008	0.002	35.519	0.003	0.003	0.000	0.000	0.000	0.000
367	A	393	LEU	0	0.016	0.023	36.897	0.002	0.002	0.000	0.000	0.000	0.000
368	A	394	ALA	0	-0.038	-0.008	38.607	-0.001	-0.001	0.000	0.000	0.000	0.000
369	A	395	ILE	0	-0.056	-0.031	35.741	0.000	0.000	0.000	0.000	0.000	0.000
370	A	396	ASN	0	0.033	0.016	36.649	0.004	0.004	0.000	0.000	0.000	0.000
371	A	397	ARG	1	0.815	0.918	31.333	-0.096	-0.096	0.000	0.000	0.000	0.000
372	A	398	GLU	-1	-0.935	-0.967	31.756	0.092	0.092	0.000	0.000	0.000	0.000
373	A	399	GLU	-1	-0.884	-0.943	32.800	0.080	0.080	0.000	0.000	0.000	0.000
374	A	400	ILE	0	-0.030	-0.031	32.989	0.001	0.001	0.000	0.000	0.000	0.000
375	A	401	ASN	0	0.002	-0.010	27.587	0.008	0.008	0.000	0.000	0.000	0.000
376	A	402	GLU	-1	-0.890	-0.944	31.463	0.113	0.113	0.000	0.000	0.000	0.000
377	A	403	ILE	0	-0.095	-0.044	33.425	0.000	0.000	0.000	0.000	0.000	0.000
378	A	404	LEU	0	-0.067	-0.034	34.186	0.000	0.000	0.000	0.000	0.000	0.000
379	A	405	PHE	0	-0.063	-0.007	29.257	0.003	0.003	0.000	0.000	0.000	0.000
380	A	406	ASN	0	-0.076	-0.010	29.594	0.011	0.011	0.000	0.000	0.000	0.000
381	A	407	GLY	0	0.022	-0.005	29.393	0.001	0.001	0.000	0.000	0.000	0.000
382	A	408	LEU	0	-0.085	-0.039	24.361	0.007	0.007	0.000	0.000	0.000	0.000
383	A	409	ALA	0	0.039	0.025	22.644	-0.006	-0.006	0.000	0.000	0.000	0.000
384	A	410	GLU	-1	-0.857	-0.949	22.761	0.185	0.185	0.000	0.000	0.000	0.000
385	A	411	PRO	0	-0.011	-0.017	25.089	-0.003	-0.003	0.000	0.000	0.000	0.000
386	A	412	ARG	1	0.761	0.921	22.212	-0.204	-0.204	0.000	0.000	0.000	0.000
387	A	413	GLN	0	0.040	0.010	27.689	-0.011	-0.011	0.000	0.000	0.000	0.000
388	A	414	ALA	0	0.019	0.011	27.669	-0.006	-0.006	0.000	0.000	0.000	0.000
389	A	415	SER	0	-0.060	-0.007	25.478	-0.001	-0.001	0.000	0.000	0.000	0.000
390	A	416	LEU	0	0.027	0.015	20.597	0.011	0.011	0.000	0.000	0.000	0.000
391	A	417	VAL	0	0.006	0.023	17.422	-0.013	-0.013	0.000	0.000	0.000	0.000
392	A	418	SER	0	-0.043	-0.064	16.960	0.018	0.018	0.000	0.000	0.000	0.000
393	A	419	GLY	0	-0.058	-0.028	13.330	0.044	0.044	0.000	0.000	0.000	0.000
394	A	420	SER	0	-0.013	-0.009	13.272	0.078	0.078	0.000	0.000	0.000	0.000
395	A	421	PRO	0	0.016	0.032	14.321	-0.048	-0.048	0.000	0.000	0.000	0.000
396	A	422	TYR	0	-0.017	-0.047	15.722	-0.032	-0.032	0.000	0.000	0.000	0.000
397	A	423	PHE	0	-0.050	0.017	17.778	-0.020	-0.020	0.000	0.000	0.000	0.000
398	A	424	ASP	-1	-0.737	-0.873	19.587	0.087	0.087	0.000	0.000	0.000	0.000
399	A	425	PRO	0	0.015	0.012	21.936	0.004	0.004	0.000	0.000	0.000	0.000
400	A	426	GLU	-1	-0.948	-0.971	23.575	0.068	0.068	0.000	0.000	0.000	0.000
401	A	427	TRP	0	0.006	-0.030	25.619	0.004	0.004	0.000	0.000	0.000	0.000
402	A	428	GLU	-1	-0.925	-0.941	22.629	0.187	0.187	0.000	0.000	0.000	0.000
403	A	429	LYS	1	0.957	0.961	25.982	-0.133	-0.133	0.000	0.000	0.000	0.000
404	A	430	ALA	0	-0.037	-0.011	28.875	-0.006	-0.006	0.000	0.000	0.000	0.000
405	A	431	TYR	0	-0.010	-0.012	31.597	-0.009	-0.009	0.000	0.000	0.000	0.000
406	A	432	ALA	0	0.019	-0.002	30.534	0.000	0.000	0.000	0.000	0.000	0.000
407	A	433	GLU	-1	-0.927	-0.975	32.526	0.078	0.078	0.000	0.000	0.000	0.000
408	A	434	TYR	0	0.002	0.007	34.765	-0.002	-0.002	0.000	0.000	0.000	0.000
409	A	435	ASP	-1	-0.892	-0.955	37.386	0.052	0.052	0.000	0.000	0.000	0.000
410	A	436	PRO	0	0.043	0.003	40.288	-0.002	-0.002	0.000	0.000	0.000	0.000
411	A	437	ASP	-1	-0.922	-0.961	43.448	0.044	0.044	0.000	0.000	0.000	0.000
412	A	438	ARG	1	0.931	0.986	39.952	-0.053	-0.053	0.000	0.000	0.000	0.000
413	A	439	ALA	0	0.020	0.012	42.279	-0.001	-0.001	0.000	0.000	0.000	0.000
414	A	440	ASN	0	-0.001	-0.029	44.008	-0.003	-0.003	0.000	0.000	0.000	0.000
415	A	441	LYS	1	0.861	0.958	46.848	-0.037	-0.037	0.000	0.000	0.000	0.000
416	A	442	LEU	0	0.071	0.024	42.195	-0.002	-0.002	0.000	0.000	0.000	0.000
417	A	443	LEU	0	-0.048	-0.015	46.194	-0.001	-0.001	0.000	0.000	0.000	0.000
418	A	444	ASP	-1	-0.889	-0.938	48.755	0.036	0.036	0.000	0.000	0.000	0.000
419	A	445	GLU	-1	-0.946	-0.980	47.930	0.036	0.036	0.000	0.000	0.000	0.000
420	A	446	MET	0	-0.147	-0.056	47.650	-0.001	-0.001	0.000	0.000	0.000	0.000
421	A	447	GLY	0	-0.024	0.007	51.042	-0.001	-0.001	0.000	0.000	0.000	0.000
422	A	448	LEU	0	-0.027	-0.004	49.596	-0.001	-0.001	0.000	0.000	0.000	0.000
423	A	449	LYS	1	0.948	0.977	53.734	-0.028	-0.028	0.000	0.000	0.000	0.000
424	A	450	TRP	0	0.018	0.000	51.282	0.000	0.000	0.000	0.000	0.000	0.000
425	A	451	ASP	-1	-0.828	-0.910	56.654	0.033	0.033	0.000	0.000	0.000	0.000
426	A	452	ASP	-1	-0.897	-0.965	59.393	0.027	0.027	0.000	0.000	0.000	0.000
427	A	453	LYS	1	0.790	0.901	60.071	-0.034	-0.034	0.000	0.000	0.000	0.000
428	A	454	HIS	1	0.864	0.943	53.894	-0.035	-0.035	0.000	0.000	0.000	0.000
429	A	455	GLU	-1	-0.931	-0.955	55.412	0.038	0.038	0.000	0.000	0.000	0.000
430	A	456	TYR	0	0.029	0.009	50.830	0.003	0.003	0.000	0.000	0.000	0.000
431	A	457	ARG	1	0.801	0.890	50.611	-0.043	-0.043	0.000	0.000	0.000	0.000
432	A	458	LEU	0	-0.053	-0.024	54.617	0.000	0.000	0.000	0.000	0.000	0.000
433	A	459	LEU	0	0.004	0.007	52.379	0.000	0.000	0.000	0.000	0.000	0.000
434	A	460	PRO	0	-0.018	-0.024	54.717	-0.001	-0.001	0.000	0.000	0.000	0.000
435	A	461	ASP	-1	-0.814	-0.907	57.917	0.032	0.032	0.000	0.000	0.000	0.000
436	A	462	GLY	0	-0.046	-0.023	59.544	-0.001	-0.001	0.000	0.000	0.000	0.000
437	A	463	ARG	1	0.796	0.885	55.329	-0.036	-0.036	0.000	0.000	0.000	0.000
438	A	464	PRO	0	-0.004	-0.005	56.057	0.000	0.000	0.000	0.000	0.000	0.000
439	A	465	LEU	0	-0.013	0.001	48.990	0.001	0.001	0.000	0.000	0.000	0.000
440	A	466	ARG	1	0.905	0.956	50.922	-0.043	-0.043	0.000	0.000	0.000	0.000
441	A	467	PHE	0	-0.045	-0.013	43.950	-0.001	-0.001	0.000	0.000	0.000	0.000
442	A	468	THR	0	-0.023	-0.020	46.917	0.000	0.000	0.000	0.000	0.000	0.000
443	A	469	ILE	0	-0.025	-0.003	41.093	0.001	0.001	0.000	0.000	0.000	0.000
444	A	470	THR	0	0.007	-0.002	42.696	-0.001	-0.001	0.000	0.000	0.000	0.000
445	A	471	VAL	0	-0.018	-0.019	39.138	0.005	0.005	0.000	0.000	0.000	0.000
446	A	472	THR	0	-0.031	-0.010	37.458	-0.002	-0.002	0.000	0.000	0.000	0.000
447	A	473	GLY	0	-0.005	-0.012	37.391	0.006	0.006	0.000	0.000	0.000	0.000
448	A	474	GLN	0	-0.065	-0.053	38.464	-0.002	-0.002	0.000	0.000	0.000	0.000
449	A	475	PHE	0	0.031	0.022	31.386	-0.002	-0.002	0.000	0.000	0.000	0.000
450	A	476	HIS	0	0.094	0.072	32.721	-0.003	-0.003	0.000	0.000	0.000	0.000
451	A	477	VAL	0	0.004	0.007	36.985	-0.003	-0.003	0.000	0.000	0.000	0.000
452	A	478	ASP	-1	-0.846	-0.885	37.824	0.081	0.081	0.000	0.000	0.000	0.000
453	A	479	VAL	0	0.018	0.005	34.496	-0.002	-0.002	0.000	0.000	0.000	0.000
454	A	480	TRP	0	0.012	-0.018	35.294	-0.006	-0.006	0.000	0.000	0.000	0.000
455	A	481	THR	0	-0.067	-0.064	39.866	-0.006	-0.006	0.000	0.000	0.000	0.000
456	A	482	MET	0	-0.059	-0.010	37.426	-0.003	-0.003	0.000	0.000	0.000	0.000
457	A	483	VAL	0	0.015	0.013	38.189	-0.002	-0.002	0.000	0.000	0.000	0.000
458	A	484	LYS	1	0.875	0.950	41.160	-0.057	-0.057	0.000	0.000	0.000	0.000
459	A	485	GLU	-1	-0.927	-0.971	44.228	0.050	0.050	0.000	0.000	0.000	0.000
460	A	486	TYR	0	0.008	-0.006	38.098	-0.002	-0.002	0.000	0.000	0.000	0.000
461	A	487	TRP	0	0.041	-0.009	39.644	-0.002	-0.002	0.000	0.000	0.000	0.000
462	A	488	LYS	1	0.936	0.988	44.940	-0.052	-0.052	0.000	0.000	0.000	0.000
463	A	489	GLN	0	-0.031	-0.005	46.068	-0.005	-0.005	0.000	0.000	0.000	0.000
464	A	490	ILE	0	-0.024	0.002	43.974	-0.002	-0.002	0.000	0.000	0.000	0.000
465	A	491	GLY	0	-0.017	-0.013	47.931	-0.002	-0.002	0.000	0.000	0.000	0.000
466	A	492	VAL	0	-0.014	-0.026	46.097	-0.002	-0.002	0.000	0.000	0.000	0.000
467	A	493	TRP	0	-0.070	-0.038	48.160	0.000	0.000	0.000	0.000	0.000	0.000
468	A	494	VAL	0	0.041	0.023	44.691	0.000	0.000	0.000	0.000	0.000	0.000
469	A	495	GLU	-1	-0.902	-0.960	47.917	0.048	0.048	0.000	0.000	0.000	0.000
470	A	496	ILE	0	0.025	0.017	42.946	0.001	0.001	0.000	0.000	0.000	0.000
471	A	497	GLU	-1	-0.879	-0.933	45.546	0.054	0.054	0.000	0.000	0.000	0.000
472	A	498	ASN	0	0.035	0.005	41.860	0.006	0.006	0.000	0.000	0.000	0.000
473	A	499	LEU	0	-0.034	-0.006	43.371	-0.003	-0.003	0.000	0.000	0.000	0.000
474	A	500	GLU	-1	-0.811	-0.906	42.550	0.068	0.068	0.000	0.000	0.000	0.000
475	A	501	ARG	1	0.948	0.961	33.082	-0.105	-0.105	0.000	0.000	0.000	0.000
476	A	502	SER	0	-0.015	-0.023	40.796	0.001	0.001	0.000	0.000	0.000	0.000
477	A	503	LEU	0	0.071	0.048	42.857	-0.001	-0.001	0.000	0.000	0.000	0.000
478	A	504	PHE	0	-0.046	-0.029	37.744	-0.001	-0.001	0.000	0.000	0.000	0.000
479	A	505	TYR	0	0.002	-0.016	34.834	0.002	0.002	0.000	0.000	0.000	0.000
480	A	506	GLU	-1	-0.929	-0.952	41.579	0.053	0.053	0.000	0.000	0.000	0.000
481	A	507	ARG	1	0.907	0.952	44.983	-0.055	-0.055	0.000	0.000	0.000	0.000
482	A	508	ALA	0	-0.030	-0.024	40.924	-0.001	-0.001	0.000	0.000	0.000	0.000
483	A	509	ASP	-1	-0.884	-0.950	41.491	0.066	0.066	0.000	0.000	0.000	0.000
484	A	510	ALA	0	-0.067	-0.021	43.904	-0.003	-0.003	0.000	0.000	0.000	0.000
485	A	511	GLY	0	-0.028	-0.008	45.781	-0.002	-0.002	0.000	0.000	0.000	0.000
486	A	512	ASP	-1	-1.009	-0.993	46.767	0.046	0.046	0.000	0.000	0.000	0.000
487	A	513	PHE	0	0.043	-0.003	42.238	0.002	0.002	0.000	0.000	0.000	0.000
488	A	514	ASP	-1	-0.786	-0.843	46.395	0.049	0.049	0.000	0.000	0.000	0.000
489	A	515	ALA	0	-0.015	-0.027	41.550	0.001	0.001	0.000	0.000	0.000	0.000
490	A	516	MET	0	0.024	0.058	38.979	0.000	0.000	0.000	0.000	0.000	0.000
491	A	517	VAL	0	-0.003	-0.005	36.144	0.002	0.002	0.000	0.000	0.000	0.000
492	A	518	TRP	0	-0.028	-0.014	30.859	-0.004	-0.004	0.000	0.000	0.000	0.000
493	A	519	ASN	0	-0.002	0.012	28.486	0.004	0.004	0.000	0.000	0.000	0.000
494	A	520	MET	0	-0.015	-0.003	25.754	-0.008	-0.008	0.000	0.000	0.000	0.000
495	A	521	ASP	-1	-0.881	-0.947	23.740	0.203	0.203	0.000	0.000	0.000	0.000
496	A	522	ARG	1	0.939	0.981	21.178	-0.200	-0.200	0.000	0.000	0.000	0.000
497	A	523	ALA	0	0.002	0.006	21.503	-0.017	-0.017	0.000	0.000	0.000	0.000
498	A	524	ALA	0	0.045	0.013	16.036	0.010	0.010	0.000	0.000	0.000	0.000
499	A	525	GLN	0	0.017	-0.019	16.402	-0.047	-0.047	0.000	0.000	0.000	0.000
500	A	526	PRO	0	0.048	0.010	18.643	-0.010	-0.010	0.000	0.000	0.000	0.000
501	A	527	LEU	0	0.018	0.008	21.208	-0.014	-0.014	0.000	0.000	0.000	0.000
502	A	528	SER	0	-0.106	-0.038	20.701	-0.013	-0.013	0.000	0.000	0.000	0.000
503	A	529	SER	0	-0.055	-0.031	22.733	-0.002	-0.002	0.000	0.000	0.000	0.000
504	A	530	PRO	0	0.003	0.013	25.379	0.005	0.005	0.000	0.000	0.000	0.000
505	A	531	MET	0	0.053	0.036	27.047	-0.006	-0.006	0.000	0.000	0.000	0.000
506	A	532	VAL	0	0.014	0.004	27.945	-0.007	-0.007	0.000	0.000	0.000	0.000
507	A	533	ILE	0	-0.011	0.004	25.776	-0.004	-0.004	0.000	0.000	0.000	0.000
508	A	534	PHE	0	0.019	-0.007	26.184	-0.009	-0.009	0.000	0.000	0.000	0.000
509	A	535	PRO	0	0.039	0.014	31.265	0.001	0.001	0.000	0.000	0.000	0.000
510	A	536	GLY	0	0.031	0.021	34.792	-0.003	-0.003	0.000	0.000	0.000	0.000
511	A	537	SER	0	-0.060	-0.033	30.104	-0.001	-0.001	0.000	0.000	0.000	0.000
512	A	538	GLU	-1	-0.878	-0.947	28.734	0.125	0.125	0.000	0.000	0.000	0.000
513	A	539	ASN	0	-0.052	-0.032	32.796	0.000	0.000	0.000	0.000	0.000	0.000
514	A	540	ILE	0	0.008	0.011	32.657	-0.004	-0.004	0.000	0.000	0.000	0.000
515	A	541	ALA	0	0.049	0.026	34.322	0.004	0.004	0.000	0.000	0.000	0.000
516	A	542	ASP	-1	-0.755	-0.853	32.603	0.112	0.112	0.000	0.000	0.000	0.000
517	A	543	PHE	0	0.056	0.003	34.696	-0.005	-0.005	0.000	0.000	0.000	0.000
518	A	544	TRP	0	-0.092	-0.044	32.478	-0.010	-0.010	0.000	0.000	0.000	0.000
519	A	545	TYR	0	-0.015	-0.020	33.193	-0.007	-0.007	0.000	0.000	0.000	0.000
520	A	546	ILE	0	0.012	0.028	38.760	-0.004	-0.004	0.000	0.000	0.000	0.000
521	A	547	GLY	0	0.040	0.023	40.298	-0.003	-0.003	0.000	0.000	0.000	0.000
522	A	548	TRP	0	-0.018	-0.016	39.436	-0.001	-0.001	0.000	0.000	0.000	0.000
523	A	549	SER	0	-0.016	-0.029	40.650	0.000	0.000	0.000	0.000	0.000	0.000
524	A	550	GLY	0	0.011	0.020	41.948	-0.001	-0.001	0.000	0.000	0.000	0.000
525	A	551	TRP	0	0.074	0.015	44.820	-0.001	-0.001	0.000	0.000	0.000	0.000
526	A	552	ILE	0	-0.017	-0.007	38.142	-0.001	-0.001	0.000	0.000	0.000	0.000
527	A	553	SER	0	-0.022	-0.010	40.960	0.000	0.000	0.000	0.000	0.000	0.000
528	A	554	TYR	0	0.030	0.017	42.215	-0.002	-0.002	0.000	0.000	0.000	0.000
529	A	555	TYR	0	-0.046	-0.030	39.484	-0.003	-0.003	0.000	0.000	0.000	0.000
530	A	556	ILE	0	-0.028	-0.020	37.293	-0.002	-0.002	0.000	0.000	0.000	0.000
531	A	557	ASP	-1	-0.891	-0.962	40.691	0.035	0.035	0.000	0.000	0.000	0.000
532	A	558	LYS	1	0.912	0.965	43.431	-0.028	-0.028	0.000	0.000	0.000	0.000
533	A	559	ASN	0	-0.053	-0.027	42.011	-0.003	-0.003	0.000	0.000	0.000	0.000
534	A	560	ILE	0	-0.039	-0.012	37.072	-0.002	-0.002	0.000	0.000	0.000	0.000
535	A	561	ARG	1	0.857	0.984	38.391	-0.042	-0.042	0.000	0.000	0.000	0.000
536	A	562	GLY	0	-0.026	-0.011	41.590	-0.001	-0.001	0.000	0.000	0.000	0.000
537	A	563	VAL	0	-0.088	-0.069	44.111	-0.001	-0.001	0.000	0.000	0.000	0.000
538	A	564	GLU	-1	-0.883	-0.943	46.165	0.026	0.026	0.000	0.000	0.000	0.000
539	A	565	PRO	0	-0.033	-0.006	47.173	-0.001	-0.001	0.000	0.000	0.000	0.000
540	A	566	GLU	-1	-0.939	-0.986	50.040	0.021	0.021	0.000	0.000	0.000	0.000
541	A	567	GLU	-1	-0.991	-0.986	52.669	0.025	0.025	0.000	0.000	0.000	0.000
542	A	568	VAL	0	-0.051	-0.021	51.409	0.001	0.001	0.000	0.000	0.000	0.000
543	A	569	PRO	0	-0.035	-0.002	48.036	0.000	0.000	0.000	0.000	0.000	0.000
544	A	570	GLU	-1	-0.895	-0.956	51.169	0.034	0.034	0.000	0.000	0.000	0.000
545	A	571	GLY	0	-0.012	-0.006	50.276	0.002	0.002	0.000	0.000	0.000	0.000
546	A	572	PRO	0	-0.077	-0.049	47.860	-0.001	-0.001	0.000	0.000	0.000	0.000
547	A	573	GLU	-1	-0.828	-0.894	46.341	0.036	0.036	0.000	0.000	0.000	0.000
548	A	574	PRO	0	-0.048	-0.018	41.898	0.001	0.001	0.000	0.000	0.000	0.000
549	A	575	PRO	0	0.007	-0.008	41.215	-0.002	-0.002	0.000	0.000	0.000	0.000
550	A	576	GLU	-1	-0.820	-0.917	41.851	0.038	0.038	0.000	0.000	0.000	0.000
551	A	577	VAL	0	-0.050	-0.038	36.508	0.000	0.000	0.000	0.000	0.000	0.000
552	A	578	VAL	0	0.004	0.004	36.888	0.004	0.004	0.000	0.000	0.000	0.000
553	A	579	TYR	0	-0.014	-0.026	37.174	0.004	0.004	0.000	0.000	0.000	0.000
554	A	580	ARG	1	0.832	0.926	36.078	-0.041	-0.041	0.000	0.000	0.000	0.000
555	A	581	LEU	0	-0.005	0.003	31.198	0.001	0.001	0.000	0.000	0.000	0.000
556	A	582	VAL	0	0.002	0.019	32.729	0.004	0.004	0.000	0.000	0.000	0.000
557	A	583	ASP	-1	-0.810	-0.905	33.993	0.041	0.041	0.000	0.000	0.000	0.000
558	A	584	LEU	0	-0.024	-0.006	30.102	-0.001	-0.001	0.000	0.000	0.000	0.000
559	A	585	TYR	0	0.029	0.024	27.358	-0.002	-0.002	0.000	0.000	0.000	0.000
560	A	586	TYR	0	0.019	-0.006	29.806	0.000	0.000	0.000	0.000	0.000	0.000
561	A	587	GLN	0	-0.029	-0.003	30.591	-0.003	-0.003	0.000	0.000	0.000	0.000
562	A	588	ILE	0	-0.012	-0.007	25.011	-0.003	-0.003	0.000	0.000	0.000	0.000
563	A	589	ALA	0	-0.045	-0.022	26.462	0.000	0.000	0.000	0.000	0.000	0.000
564	A	590	SER	0	-0.078	-0.051	28.172	-0.004	-0.004	0.000	0.000	0.000	0.000
565	A	591	THR	0	-0.026	-0.004	25.979	-0.010	-0.010	0.000	0.000	0.000	0.000
566	A	592	PRO	0	0.008	-0.003	23.525	0.009	0.009	0.000	0.000	0.000	0.000
567	A	593	ASP	-1	-0.893	-0.951	21.767	0.004	0.004	0.000	0.000	0.000	0.000
568	A	594	PRO	0	0.013	-0.023	17.470	0.009	0.009	0.000	0.000	0.000	0.000
569	A	595	ASP	-1	-0.915	-0.942	19.852	-0.019	-0.019	0.000	0.000	0.000	0.000
570	A	596	LYS	1	0.981	0.986	21.415	-0.012	-0.012	0.000	0.000	0.000	0.000
571	A	597	ILE	0	-0.005	0.011	21.066	0.010	0.010	0.000	0.000	0.000	0.000
572	A	598	LYS	1	0.901	0.960	15.402	-0.138	-0.138	0.000	0.000	0.000	0.000
573	A	599	GLU	-1	-0.947	-0.975	21.508	0.020	0.020	0.000	0.000	0.000	0.000
574	A	600	LEU	0	-0.027	-0.017	24.859	0.001	0.001	0.000	0.000	0.000	0.000
575	A	601	MET	0	-0.037	-0.029	22.243	0.001	0.001	0.000	0.000	0.000	0.000
576	A	602	ALA	0	0.016	0.023	24.477	0.006	0.006	0.000	0.000	0.000	0.000
577	A	603	GLU	-1	-0.951	-0.972	25.581	0.045	0.045	0.000	0.000	0.000	0.000
578	A	604	ALA	0	0.008	-0.002	27.284	-0.001	-0.001	0.000	0.000	0.000	0.000
579	A	605	THR	0	0.000	-0.016	24.242	-0.001	-0.001	0.000	0.000	0.000	0.000
580	A	606	LYS	1	0.913	0.974	27.638	-0.049	-0.049	0.000	0.000	0.000	0.000
581	A	607	ILE	0	-0.017	-0.003	30.229	-0.002	-0.002	0.000	0.000	0.000	0.000
582	A	608	HIS	0	-0.054	-0.049	29.690	-0.001	-0.001	0.000	0.000	0.000	0.000
583	A	609	ARG	1	0.880	0.959	27.486	-0.080	-0.080	0.000	0.000	0.000	0.000
584	A	610	GLU	-1	-0.953	-0.985	31.776	0.051	0.051	0.000	0.000	0.000	0.000
585	A	611	ASN	0	-0.114	-0.053	35.035	-0.007	-0.007	0.000	0.000	0.000	0.000
586	A	612	LEU	0	0.015	0.001	33.286	0.003	0.003	0.000	0.000	0.000	0.000
587	A	613	TRP	0	0.001	0.003	34.301	0.000	0.000	0.000	0.000	0.000	0.000
588	A	614	MET	0	0.009	0.021	30.194	0.001	0.001	0.000	0.000	0.000	0.000
589	A	615	ILE	0	-0.010	0.008	33.266	0.002	0.002	0.000	0.000	0.000	0.000
590	A	616	GLY	0	0.066	-0.022	30.874	0.000	0.000	0.000	0.000	0.000	0.000
591	A	617	THR	0	-0.045	-0.014	31.430	-0.004	-0.004	0.000	0.000	0.000	0.000
592	A	618	VAL	0	0.008	0.005	26.704	0.005	0.005	0.000	0.000	0.000	0.000
593	A	619	GLY	0	-0.030	-0.032	24.912	-0.004	-0.004	0.000	0.000	0.000	0.000
594	A	620	GLU	-1	-0.796	-0.862	19.817	0.279	0.279	0.000	0.000	0.000	0.000
595	A	621	ASP	-1	-0.836	-0.906	21.707	0.208	0.208	0.000	0.000	0.000	0.000
596	A	622	LEU	0	0.005	-0.006	19.309	0.039	0.039	0.000	0.000	0.000	0.000
597	A	623	SER	0	-0.011	-0.007	17.872	-0.022	-0.022	0.000	0.000	0.000	0.000
598	A	624	PRO	0	-0.011	0.008	17.181	0.050	0.050	0.000	0.000	0.000	0.000
599	A	625	ALA	0	0.007	-0.002	14.302	-0.008	-0.008	0.000	0.000	0.000	0.000
600	A	626	ILE	0	-0.011	0.005	16.415	-0.014	-0.014	0.000	0.000	0.000	0.000
601	A	627	ALA	0	0.034	0.008	13.416	0.018	0.018	0.000	0.000	0.000	0.000
602	A	628	LYS	1	0.885	0.958	15.473	-0.107	-0.107	0.000	0.000	0.000	0.000
603	A	629	ASN	0	-0.015	-0.013	15.936	0.028	0.028	0.000	0.000	0.000	0.000
604	A	630	ASN	0	0.048	0.036	16.600	0.012	0.012	0.000	0.000	0.000	0.000
605	A	631	PHE	0	-0.001	0.018	11.303	-0.034	-0.034	0.000	0.000	0.000	0.000
606	A	632	ARG	1	0.830	0.905	10.758	-0.062	-0.062	0.000	0.000	0.000	0.000
607	A	633	ASN	0	0.030	0.002	5.935	0.066	0.066	0.000	0.000	0.000	0.000
608	A	634	VAL	0	-0.013	-0.001	5.852	0.069	0.069	0.000	0.000	0.000	0.000
609	A	635	PRO	0	-0.001	-0.004	4.925	-0.078	-0.078	0.000	0.000	0.000	0.000
610	A	636	GLU	-1	-0.912	-0.948	7.433	0.255	0.255	0.000	0.000	0.000	0.000
611	A	637	PHE	0	0.022	0.008	9.791	-0.046	-0.046	0.000	0.000	0.000	0.000
612	A	638	LEU	0	-0.040	-0.037	7.918	0.354	0.354	0.000	0.000	0.000	0.000
613	A	639	VAL	0	0.080	0.063	11.032	-0.143	-0.143	0.000	0.000	0.000	0.000
614	A	640	THR	0	-0.105	-0.064	12.851	0.084	0.084	0.000	0.000	0.000	0.000
615	A	641	ASP	-1	-0.762	-0.921	15.090	0.277	0.277	0.000	0.000	0.000	0.000
616	A	642	ASP	-1	-0.882	-0.930	16.039	0.317	0.317	0.000	0.000	0.000	0.000
617	A	643	VAL	0	0.067	0.035	16.741	0.015	0.015	0.000	0.000	0.000	0.000
618	A	644	LEU	0	0.031	0.021	12.097	-0.015	-0.015	0.000	0.000	0.000	0.000
619	A	645	ARG	1	0.770	0.865	12.273	-0.189	-0.189	0.000	0.000	0.000	0.000
620	A	646	THR	0	0.022	0.048	12.129	0.078	0.078	0.000	0.000	0.000	0.000
621	A	647	PRO	0	-0.007	-0.035	10.925	-0.116	-0.116	0.000	0.000	0.000	0.000
622	A	648	LEU	0	0.028	0.006	9.424	0.201	0.201	0.000	0.000	0.000	0.000
623	A	649	ASN	0	0.028	0.013	7.945	0.508	0.508	0.000	0.000	0.000	0.000
624	A	650	ALA	0	-0.039	-0.014	5.952	0.862	0.862	0.000	0.000	0.000	0.000
625	A	651	MET	0	-0.021	-0.007	3.717	-0.179	0.143	0.006	-0.056	-0.272	0.000
626	A	652	PRO	0	0.050	0.007	5.712	-0.609	-0.609	0.000	0.000	0.000	0.000
627	A	653	MET	0	-0.020	0.016	6.914	-0.084	-0.084	0.000	0.000	0.000	0.000
628	A	654	GLN	0	0.007	0.001	4.006	-0.820	-0.511	0.002	-0.075	-0.237	0.000
629	A	655	PHE	0	0.031	0.024	6.333	-0.005	-0.005	0.000	0.000	0.000	0.000
630	A	656	PHE	0	-0.004	-0.008	8.747	-0.049	-0.049	0.000	0.000	0.000	0.000
631	A	657	ILE	0	0.009	0.020	11.811	0.050	0.050	0.000	0.000	0.000	0.000
632	A	658	GLU	-1	-0.945	-0.974	15.230	-0.012	-0.012	0.000	0.000	0.000	0.000
633	A	659	GLN	0	-0.071	-0.040	16.895	0.015	0.015	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:27:GLY)