FMO DATABASE

FMODB ID: QV52Y

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	OptHSide
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	-15014800.045903
FMO2-HF: Nuclear repulsion	14761560.647541
FMO2-HF: Total energy	-253239.398362
FMO2-MP2: Total energy	-253988.544624

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.
-5.043	0.498	2.8	-3.91	-4.434	-0.014

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 : 0.048 / q_NPA : 0.028

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	0.008	0.018	3.817	-0.535	1.196	-0.016	-0.980	-0.735	0.005
4	A	30	GLY	0	-0.008	0.010	6.674	0.328	0.328	0.000	0.000	0.000	0.000
5	A	31	ALA	0	0.027	-0.001	10.063	0.059	0.059	0.000	0.000	0.000	0.000
6	A	32	THR	0	0.013	0.009	12.477	0.085	0.085	0.000	0.000	0.000	0.000
7	A	33	PRO	0	0.069	0.041	13.999	-0.061	-0.061	0.000	0.000	0.000	0.000
8	A	34	GLU	-1	-0.877	-0.935	15.383	-0.343	-0.343	0.000	0.000	0.000	0.000
9	A	35	GLU	-1	-0.806	-0.908	14.752	-0.507	-0.507	0.000	0.000	0.000	0.000
10	A	36	TYR	0	0.023	0.011	9.560	-0.048	-0.048	0.000	0.000	0.000	0.000
11	A	37	TYR	0	-0.003	-0.004	13.090	0.043	0.043	0.000	0.000	0.000	0.000
12	A	38	LYS	1	0.755	0.857	16.149	0.454	0.454	0.000	0.000	0.000	0.000
13	A	39	ALA	0	-0.030	-0.001	12.776	0.027	0.027	0.000	0.000	0.000	0.000
14	A	40	THR	0	-0.024	-0.031	10.723	0.055	0.055	0.000	0.000	0.000	0.000
15	A	41	GLY	0	-0.020	0.002	14.051	0.064	0.064	0.000	0.000	0.000	0.000
16	A	42	LYS	1	0.808	0.902	11.490	0.305	0.305	0.000	0.000	0.000	0.000
17	A	43	LYS	1	0.893	0.949	15.669	0.191	0.191	0.000	0.000	0.000	0.000
18	A	44	ILE	0	0.022	0.028	12.493	0.016	0.016	0.000	0.000	0.000	0.000
19	A	45	THR	0	-0.056	-0.043	16.687	-0.007	-0.007	0.000	0.000	0.000	0.000
20	A	46	GLU	-1	-0.924	-0.956	18.956	-0.018	-0.018	0.000	0.000	0.000	0.000
21	A	47	TYR	0	-0.014	-0.004	16.265	-0.036	-0.036	0.000	0.000	0.000	0.000
22	A	48	HIS	0	0.008	0.012	17.243	0.038	0.038	0.000	0.000	0.000	0.000
23	A	49	GLU	-1	-0.741	-0.854	17.542	0.009	0.009	0.000	0.000	0.000	0.000
24	A	50	SER	0	-0.011	-0.026	18.112	0.014	0.014	0.000	0.000	0.000	0.000
25	A	51	PRO	0	0.071	0.021	19.550	-0.020	-0.020	0.000	0.000	0.000	0.000
26	A	52	MET	0	-0.044	-0.010	21.621	-0.010	-0.010	0.000	0.000	0.000	0.000
27	A	53	LEU	0	-0.020	-0.012	19.678	-0.011	-0.011	0.000	0.000	0.000	0.000
28	A	54	THR	0	0.030	0.002	23.578	-0.009	-0.009	0.000	0.000	0.000	0.000
29	A	55	LYS	1	0.924	0.975	25.436	-0.081	-0.081	0.000	0.000	0.000	0.000
30	A	56	LEU	0	-0.023	-0.013	25.433	-0.008	-0.008	0.000	0.000	0.000	0.000
31	A	57	VAL	0	-0.022	-0.004	25.898	-0.008	-0.008	0.000	0.000	0.000	0.000
32	A	58	GLU	-1	-0.973	-0.980	28.748	0.040	0.040	0.000	0.000	0.000	0.000
33	A	59	GLU	-1	-0.932	-0.961	31.303	0.050	0.050	0.000	0.000	0.000	0.000
34	A	60	GLY	0	-0.020	-0.005	32.109	-0.002	-0.002	0.000	0.000	0.000	0.000
35	A	61	LYS	1	0.780	0.875	30.464	-0.046	-0.046	0.000	0.000	0.000	0.000
36	A	62	LEU	0	-0.010	-0.003	24.313	0.000	0.000	0.000	0.000	0.000	0.000
37	A	63	PRO	0	0.021	0.021	26.479	0.001	0.001	0.000	0.000	0.000	0.000
38	A	64	PRO	0	0.059	0.028	25.646	0.007	0.007	0.000	0.000	0.000	0.000
39	A	65	VAL	0	0.053	0.024	18.993	-0.014	-0.014	0.000	0.000	0.000	0.000
40	A	66	GLU	-1	-0.890	-0.958	21.270	-0.077	-0.077	0.000	0.000	0.000	0.000
41	A	67	GLN	0	-0.035	-0.011	22.968	-0.011	-0.011	0.000	0.000	0.000	0.000
42	A	68	ARG	1	0.745	0.853	20.768	-0.004	-0.004	0.000	0.000	0.000	0.000
43	A	69	LEU	0	0.015	0.019	16.046	-0.013	-0.013	0.000	0.000	0.000	0.000
44	A	70	PRO	0	-0.050	-0.012	16.978	0.007	0.007	0.000	0.000	0.000	0.000
45	A	71	GLU	-1	-0.808	-0.899	19.763	-0.180	-0.180	0.000	0.000	0.000	0.000
46	A	72	GLU	-1	-0.817	-0.884	17.380	-0.384	-0.384	0.000	0.000	0.000	0.000
47	A	73	PRO	0	0.010	0.031	13.823	-0.046	-0.046	0.000	0.000	0.000	0.000
48	A	74	LEU	0	-0.011	-0.005	8.196	-0.014	-0.014	0.000	0.000	0.000	0.000
49	A	75	VAL	0	0.014	0.011	9.133	0.126	0.126	0.000	0.000	0.000	0.000
50	A	76	VAL	0	-0.010	-0.020	3.960	-0.555	-0.488	-0.001	-0.018	-0.049	0.000
51	A	77	GLN	0	-0.045	-0.021	3.548	0.302	0.569	0.007	-0.104	-0.171	0.000
52	A	78	PRO	0	-0.021	-0.017	2.468	-2.873	-1.244	1.759	-1.849	-1.539	-0.019
53	A	79	VAL	0	-0.023	-0.013	3.030	-1.177	0.032	1.042	-0.874	-1.377	0.000
54	A	80	GLU	-1	-0.871	-0.909	3.802	-0.388	-0.411	0.006	0.008	0.009	0.000
55	A	81	LYS	1	0.850	0.916	7.166	-1.282	-1.282	0.000	0.000	0.000	0.000
56	A	82	VAL	0	0.014	0.008	8.461	0.210	0.210	0.000	0.000	0.000	0.000
57	A	83	GLY	0	-0.010	-0.010	10.137	0.031	0.031	0.000	0.000	0.000	0.000
58	A	84	GLN	0	-0.017	-0.016	11.888	-0.095	-0.095	0.000	0.000	0.000	0.000
59	A	85	PHE	0	-0.005	0.002	15.059	0.065	0.065	0.000	0.000	0.000	0.000
60	A	86	GLY	0	0.039	0.026	16.855	-0.019	-0.019	0.000	0.000	0.000	0.000
61	A	87	GLY	0	-0.017	-0.010	17.593	0.053	0.053	0.000	0.000	0.000	0.000
62	A	88	THR	0	-0.027	-0.031	19.629	-0.023	-0.023	0.000	0.000	0.000	0.000
63	A	89	TRP	0	-0.022	-0.023	12.564	0.032	0.032	0.000	0.000	0.000	0.000
64	A	90	ARG	1	0.800	0.872	18.628	-0.359	-0.359	0.000	0.000	0.000	0.000
65	A	91	ARG	1	0.878	0.936	15.681	-0.404	-0.404	0.000	0.000	0.000	0.000
66	A	92	VAL	0	-0.014	-0.005	21.351	-0.032	-0.032	0.000	0.000	0.000	0.000
67	A	93	TRP	0	0.013	0.009	22.999	0.024	0.024	0.000	0.000	0.000	0.000
68	A	94	LYS	1	0.837	0.894	24.933	-0.170	-0.170	0.000	0.000	0.000	0.000
69	A	95	GLY	0	0.028	0.023	27.534	-0.014	-0.014	0.000	0.000	0.000	0.000
70	A	96	PRO	0	0.087	0.040	27.383	0.007	0.007	0.000	0.000	0.000	0.000
71	A	97	SER	0	0.005	0.007	27.692	-0.006	-0.006	0.000	0.000	0.000	0.000
72	A	98	ASP	-1	-0.835	-0.880	23.697	0.180	0.180	0.000	0.000	0.000	0.000
73	A	99	ARG	1	0.847	0.904	23.225	-0.030	-0.030	0.000	0.000	0.000	0.000
74	A	100	TRP	0	0.050	-0.004	20.521	0.013	0.013	0.000	0.000	0.000	0.000
75	A	101	GLY	0	-0.019	-0.020	18.624	0.011	0.011	0.000	0.000	0.000	0.000
76	A	102	ILE	0	-0.010	0.013	17.595	0.043	0.043	0.000	0.000	0.000	0.000
77	A	103	SER	0	-0.006	-0.023	17.419	0.007	0.007	0.000	0.000	0.000	0.000
78	A	104	LYS	1	0.838	0.905	14.474	-0.134	-0.134	0.000	0.000	0.000	0.000
79	A	105	LEU	0	-0.077	-0.036	13.003	0.071	0.071	0.000	0.000	0.000	0.000
80	A	106	ILE	0	-0.029	-0.012	12.863	0.027	0.027	0.000	0.000	0.000	0.000
81	A	107	GLU	-1	-0.736	-0.784	14.119	-0.065	-0.065	0.000	0.000	0.000	0.000
82	A	108	VAL	0	-0.007	-0.004	12.433	-0.017	-0.017	0.000	0.000	0.000	0.000
83	A	109	LYS	1	0.790	0.895	12.453	0.210	0.210	0.000	0.000	0.000	0.000
84	A	110	LEU	0	0.022	0.011	13.744	-0.054	-0.054	0.000	0.000	0.000	0.000
85	A	111	ALA	0	0.016	0.005	12.436	-0.056	-0.056	0.000	0.000	0.000	0.000
86	A	112	PHE	0	0.001	0.008	8.244	0.154	0.154	0.000	0.000	0.000	0.000
87	A	113	TRP	0	0.063	0.020	9.297	-0.090	-0.090	0.000	0.000	0.000	0.000
88	A	114	ASP	-1	-0.815	-0.927	6.272	-1.404	-1.404	0.000	0.000	0.000	0.000
89	A	115	LYS	1	0.880	0.942	4.273	-1.178	-1.060	-0.001	-0.013	-0.105	0.000
90	A	116	GLU	-1	-0.900	-0.958	6.092	-0.094	-0.094	0.000	0.000	0.000	0.000
91	A	117	GLY	0	0.028	0.010	9.772	0.141	0.141	0.000	0.000	0.000	0.000
92	A	118	GLY	0	-0.014	-0.017	11.520	0.087	0.087	0.000	0.000	0.000	0.000
93	A	119	LYS	1	0.899	0.962	9.789	1.397	1.397	0.000	0.000	0.000	0.000
94	A	120	LEU	0	-0.001	0.008	11.087	-0.080	-0.080	0.000	0.000	0.000	0.000
95	A	121	VAL	0	-0.042	-0.023	6.581	-0.116	-0.116	0.000	0.000	0.000	0.000
96	A	122	PRO	0	0.005	0.000	9.754	0.132	0.132	0.000	0.000	0.000	0.000
97	A	123	GLY	0	0.044	0.019	9.552	-0.216	-0.216	0.000	0.000	0.000	0.000
98	A	124	LEU	0	-0.006	-0.010	11.651	0.022	0.022	0.000	0.000	0.000	0.000
99	A	125	ALA	0	-0.064	-0.021	14.960	0.053	0.053	0.000	0.000	0.000	0.000
100	A	126	LYS	1	0.826	0.898	14.461	0.272	0.272	0.000	0.000	0.000	0.000
101	A	127	SER	0	0.002	-0.004	15.462	-0.072	-0.072	0.000	0.000	0.000	0.000
102	A	128	TRP	0	0.007	-0.006	12.993	0.037	0.037	0.000	0.000	0.000	0.000
103	A	129	GLU	-1	-0.849	-0.908	19.832	-0.287	-0.287	0.000	0.000	0.000	0.000
104	A	130	VAL	0	-0.021	0.001	21.710	0.016	0.016	0.000	0.000	0.000	0.000
105	A	131	LEU	0	0.000	-0.003	24.393	0.008	0.008	0.000	0.000	0.000	0.000
106	A	132	GLU	-1	-0.885	-0.946	28.189	-0.138	-0.138	0.000	0.000	0.000	0.000
107	A	133	ASN	0	-0.044	-0.024	29.232	0.004	0.004	0.000	0.000	0.000	0.000
108	A	134	GLY	0	0.120	0.052	26.564	0.008	0.008	0.000	0.000	0.000	0.000
109	A	135	ARG	1	0.861	0.952	27.487	0.139	0.139	0.000	0.000	0.000	0.000
110	A	136	VAL	0	-0.002	-0.002	28.499	0.005	0.005	0.000	0.000	0.000	0.000
111	A	137	TYR	0	-0.042	-0.039	22.284	-0.023	-0.023	0.000	0.000	0.000	0.000
112	A	138	ILE	0	0.001	0.006	24.156	0.019	0.019	0.000	0.000	0.000	0.000
113	A	139	PHE	0	-0.006	-0.016	18.126	-0.037	-0.037	0.000	0.000	0.000	0.000
114	A	140	HIS	0	-0.026	-0.022	20.293	0.031	0.031	0.000	0.000	0.000	0.000
115	A	141	LEU	0	-0.021	-0.019	19.111	-0.050	-0.050	0.000	0.000	0.000	0.000
116	A	142	ARG	1	0.777	0.861	13.347	0.583	0.583	0.000	0.000	0.000	0.000
117	A	143	LYS	1	0.868	0.919	19.467	0.189	0.189	0.000	0.000	0.000	0.000
118	A	144	GLY	0	0.028	0.013	21.721	-0.009	-0.009	0.000	0.000	0.000	0.000
119	A	145	VAL	0	-0.014	0.008	17.967	0.013	0.013	0.000	0.000	0.000	0.000
120	A	146	LYS	1	0.778	0.889	20.699	0.130	0.130	0.000	0.000	0.000	0.000
121	A	147	TRP	0	0.006	0.003	20.929	-0.004	-0.004	0.000	0.000	0.000	0.000
122	A	148	SER	0	0.014	0.013	21.271	0.004	0.004	0.000	0.000	0.000	0.000
123	A	149	ASP	-1	-0.830	-0.912	22.619	-0.030	-0.030	0.000	0.000	0.000	0.000
124	A	150	GLY	0	-0.020	-0.009	24.977	0.004	0.004	0.000	0.000	0.000	0.000
125	A	151	ALA	0	-0.038	-0.005	26.256	-0.010	-0.010	0.000	0.000	0.000	0.000
126	A	152	PRO	0	-0.026	-0.018	25.388	-0.007	-0.007	0.000	0.000	0.000	0.000
127	A	153	TYR	0	-0.035	-0.028	19.489	-0.009	-0.009	0.000	0.000	0.000	0.000
128	A	154	THR	0	-0.039	-0.021	23.859	-0.011	-0.011	0.000	0.000	0.000	0.000
129	A	155	ALA	0	0.050	0.007	24.779	0.000	0.000	0.000	0.000	0.000	0.000
130	A	156	HIS	0	-0.050	-0.045	25.720	0.006	0.006	0.000	0.000	0.000	0.000
131	A	157	ASP	-1	-0.763	-0.893	24.897	-0.100	-0.100	0.000	0.000	0.000	0.000
132	A	158	ILE	0	-0.015	-0.002	21.627	0.007	0.007	0.000	0.000	0.000	0.000
133	A	159	VAL	0	-0.013	-0.002	25.362	0.009	0.009	0.000	0.000	0.000	0.000
134	A	160	PHE	0	-0.003	-0.007	28.890	0.010	0.010	0.000	0.000	0.000	0.000
135	A	161	TRP	0	0.041	0.031	23.362	0.000	0.000	0.000	0.000	0.000	0.000
136	A	162	VAL	0	-0.002	-0.010	26.211	0.007	0.007	0.000	0.000	0.000	0.000
137	A	163	ASN	0	-0.064	-0.039	28.642	0.008	0.008	0.000	0.000	0.000	0.000
138	A	164	ASP	-1	-0.758	-0.831	32.016	-0.064	-0.064	0.000	0.000	0.000	0.000
139	A	165	ILE	0	0.014	0.019	28.414	0.008	0.008	0.000	0.000	0.000	0.000
140	A	166	VAL	0	-0.003	0.014	26.812	0.005	0.005	0.000	0.000	0.000	0.000
141	A	167	GLY	0	-0.010	-0.017	30.118	0.005	0.005	0.000	0.000	0.000	0.000
142	A	168	ASN	0	-0.055	-0.025	33.259	0.005	0.005	0.000	0.000	0.000	0.000
143	A	169	ASP	-1	-0.873	-0.934	35.246	-0.046	-0.046	0.000	0.000	0.000	0.000
144	A	170	ASP	-1	-0.901	-0.941	37.646	-0.028	-0.028	0.000	0.000	0.000	0.000
145	A	171	ILE	0	-0.049	-0.025	32.198	0.004	0.004	0.000	0.000	0.000	0.000
146	A	172	THR	0	-0.054	-0.036	30.593	0.005	0.005	0.000	0.000	0.000	0.000
147	A	173	PRO	0	0.001	0.006	33.451	-0.004	-0.004	0.000	0.000	0.000	0.000
148	A	174	SER	0	-0.029	-0.008	32.399	-0.001	-0.001	0.000	0.000	0.000	0.000
149	A	175	LYS	1	0.824	0.914	31.577	0.052	0.052	0.000	0.000	0.000	0.000
150	A	176	PRO	0	-0.011	0.002	26.620	0.003	0.003	0.000	0.000	0.000	0.000
151	A	177	ASP	-1	-0.778	-0.885	25.460	-0.116	-0.116	0.000	0.000	0.000	0.000
152	A	178	TRP	0	-0.015	-0.036	24.562	-0.005	-0.005	0.000	0.000	0.000	0.000
153	A	179	TYR	0	0.006	-0.003	27.397	-0.002	-0.002	0.000	0.000	0.000	0.000
154	A	180	ASN	0	0.002	0.006	29.995	0.007	0.007	0.000	0.000	0.000	0.000
155	A	181	ILE	0	-0.092	-0.023	29.081	0.004	0.004	0.000	0.000	0.000	0.000
156	A	182	GLY	0	0.037	0.027	31.826	-0.001	-0.001	0.000	0.000	0.000	0.000
157	A	183	VAL	0	0.002	-0.012	28.306	-0.009	-0.009	0.000	0.000	0.000	0.000
158	A	184	LYS	1	0.877	0.931	31.741	0.117	0.117	0.000	0.000	0.000	0.000
159	A	185	VAL	0	0.014	0.007	27.261	-0.010	-0.010	0.000	0.000	0.000	0.000
160	A	186	GLU	-1	-0.863	-0.915	29.796	-0.112	-0.112	0.000	0.000	0.000	0.000
161	A	187	ALA	0	0.022	0.013	28.711	-0.013	-0.013	0.000	0.000	0.000	0.000
162	A	188	LEU	0	-0.052	-0.021	28.770	0.010	0.010	0.000	0.000	0.000	0.000
163	A	189	ASP	-1	-0.809	-0.886	27.880	-0.181	-0.181	0.000	0.000	0.000	0.000
164	A	190	ASP	-1	-0.857	-0.920	27.726	-0.134	-0.134	0.000	0.000	0.000	0.000
165	A	191	TYR	0	-0.020	-0.027	23.245	0.000	0.000	0.000	0.000	0.000	0.000
166	A	192	THR	0	0.004	0.002	23.681	-0.037	-0.037	0.000	0.000	0.000	0.000
167	A	193	VAL	0	-0.008	-0.008	23.070	0.022	0.022	0.000	0.000	0.000	0.000
168	A	194	LYS	1	0.826	0.905	25.143	0.123	0.123	0.000	0.000	0.000	0.000
169	A	195	PHE	0	-0.002	-0.013	23.435	0.015	0.015	0.000	0.000	0.000	0.000
170	A	196	GLU	-1	-0.866	-0.932	27.438	-0.140	-0.140	0.000	0.000	0.000	0.000
171	A	197	PHE	0	-0.009	-0.005	25.746	0.009	0.009	0.000	0.000	0.000	0.000
172	A	198	SER	0	-0.044	-0.019	31.159	0.004	0.004	0.000	0.000	0.000	0.000
173	A	199	LYS	1	0.933	0.960	32.379	0.108	0.108	0.000	0.000	0.000	0.000
174	A	200	PRO	0	0.016	0.002	30.363	-0.004	-0.004	0.000	0.000	0.000	0.000
175	A	201	TYR	0	0.021	-0.012	25.865	0.008	0.008	0.000	0.000	0.000	0.000
176	A	202	GLY	0	0.067	0.065	24.763	-0.014	-0.014	0.000	0.000	0.000	0.000
177	A	203	LEU	0	0.029	0.016	22.764	-0.024	-0.024	0.000	0.000	0.000	0.000
178	A	204	PHE	0	-0.025	0.003	21.743	-0.010	-0.010	0.000	0.000	0.000	0.000
179	A	205	LEU	0	0.029	0.011	18.198	-0.013	-0.013	0.000	0.000	0.000	0.000
180	A	206	LEU	0	0.014	0.001	17.183	-0.045	-0.045	0.000	0.000	0.000	0.000
181	A	207	LYS	1	0.825	0.910	17.806	0.158	0.158	0.000	0.000	0.000	0.000
182	A	208	VAL	0	-0.017	-0.004	15.861	0.015	0.015	0.000	0.000	0.000	0.000
183	A	209	PRO	0	0.022	0.015	12.276	0.007	0.007	0.000	0.000	0.000	0.000
184	A	210	TYR	0	-0.063	-0.021	13.732	0.029	0.029	0.000	0.000	0.000	0.000
185	A	211	GLY	0	0.019	0.011	16.319	0.042	0.042	0.000	0.000	0.000	0.000
186	A	212	GLY	0	-0.010	-0.010	17.610	-0.023	-0.023	0.000	0.000	0.000	0.000
187	A	213	PHE	0	0.011	-0.006	19.038	0.009	0.009	0.000	0.000	0.000	0.000
188	A	214	THR	0	0.007	0.014	16.526	-0.011	-0.011	0.000	0.000	0.000	0.000
189	A	215	GLY	0	0.009	0.012	19.772	0.004	0.004	0.000	0.000	0.000	0.000
190	A	216	ALA	0	-0.029	-0.013	22.852	0.009	0.009	0.000	0.000	0.000	0.000
191	A	217	PRO	0	0.053	0.036	24.760	-0.008	-0.008	0.000	0.000	0.000	0.000
192	A	218	ALA	0	0.021	0.012	26.946	0.012	0.012	0.000	0.000	0.000	0.000
193	A	219	HIS	0	-0.085	-0.072	26.787	0.001	0.001	0.000	0.000	0.000	0.000
194	A	220	TYR	0	0.018	0.026	29.516	0.006	0.006	0.000	0.000	0.000	0.000
195	A	221	LEU	0	0.037	0.002	28.166	0.006	0.006	0.000	0.000	0.000	0.000
196	A	222	LYS	1	0.915	0.974	32.319	0.072	0.072	0.000	0.000	0.000	0.000
197	A	223	GLN	0	-0.046	0.002	34.474	0.005	0.005	0.000	0.000	0.000	0.000
198	A	224	PHE	0	0.005	-0.008	33.818	0.004	0.004	0.000	0.000	0.000	0.000
199	A	225	HIS	0	0.019	0.004	34.522	0.003	0.003	0.000	0.000	0.000	0.000
200	A	226	PRO	0	0.065	0.023	37.745	-0.002	-0.002	0.000	0.000	0.000	0.000
201	A	227	LYS	1	0.783	0.899	36.446	0.065	0.065	0.000	0.000	0.000	0.000
202	A	228	TYR	0	-0.129	-0.118	35.077	-0.004	-0.004	0.000	0.000	0.000	0.000
203	A	229	THR	0	-0.039	-0.014	39.219	0.001	0.001	0.000	0.000	0.000	0.000
204	A	230	PRO	0	-0.002	0.003	41.878	0.000	0.000	0.000	0.000	0.000	0.000
205	A	231	MET	0	0.086	0.041	43.549	0.001	0.001	0.000	0.000	0.000	0.000
206	A	232	GLU	-1	-0.864	-0.937	45.702	-0.017	-0.017	0.000	0.000	0.000	0.000
207	A	233	GLU	-1	-0.887	-0.939	44.189	-0.011	-0.011	0.000	0.000	0.000	0.000
208	A	234	ILE	0	-0.048	-0.013	40.523	0.002	0.002	0.000	0.000	0.000	0.000
209	A	235	GLU	-1	-0.903	-0.971	42.925	-0.008	-0.008	0.000	0.000	0.000	0.000
210	A	236	LYS	1	0.734	0.858	45.542	0.013	0.013	0.000	0.000	0.000	0.000
211	A	237	LYS	1	0.839	0.916	39.188	0.016	0.016	0.000	0.000	0.000	0.000
212	A	238	MET	0	-0.034	0.019	41.368	0.002	0.002	0.000	0.000	0.000	0.000
213	A	239	VAL	0	0.008	0.012	41.098	0.001	0.001	0.000	0.000	0.000	0.000
214	A	240	GLU	-1	-0.923	-0.966	43.738	0.007	0.007	0.000	0.000	0.000	0.000
215	A	241	GLY	0	-0.052	-0.034	45.699	0.002	0.002	0.000	0.000	0.000	0.000
216	A	242	VAL	0	-0.061	-0.028	39.267	0.003	0.003	0.000	0.000	0.000	0.000
217	A	243	HIS	0	-0.067	-0.047	37.258	-0.003	-0.003	0.000	0.000	0.000	0.000
218	A	244	ASN	0	-0.038	-0.016	41.601	-0.001	-0.001	0.000	0.000	0.000	0.000
219	A	245	THR	0	-0.028	-0.012	40.524	-0.003	-0.003	0.000	0.000	0.000	0.000
220	A	246	TRP	0	0.058	0.002	36.888	0.002	0.002	0.000	0.000	0.000	0.000
221	A	247	VAL	0	0.003	0.005	36.050	0.000	0.000	0.000	0.000	0.000	0.000
222	A	248	ASP	-1	-0.797	-0.898	36.119	0.002	0.002	0.000	0.000	0.000	0.000
223	A	249	LEU	0	0.003	0.012	36.279	0.002	0.002	0.000	0.000	0.000	0.000
224	A	250	PHE	0	-0.018	-0.022	31.120	-0.001	-0.001	0.000	0.000	0.000	0.000
225	A	251	ASN	0	0.012	-0.016	31.718	-0.006	-0.006	0.000	0.000	0.000	0.000
226	A	252	ASP	-1	-0.823	-0.883	31.130	0.022	0.022	0.000	0.000	0.000	0.000
227	A	253	LYS	1	0.881	0.949	31.531	-0.004	-0.004	0.000	0.000	0.000	0.000
228	A	254	ASN	0	-0.032	-0.021	27.359	-0.004	-0.004	0.000	0.000	0.000	0.000
229	A	255	ASP	-1	-0.711	-0.827	27.394	0.033	0.033	0.000	0.000	0.000	0.000
230	A	256	PHE	0	-0.030	-0.039	21.220	0.006	0.006	0.000	0.000	0.000	0.000
231	A	257	LEU	0	-0.102	-0.029	23.517	0.015	0.015	0.000	0.000	0.000	0.000
232	A	258	GLU	-1	-0.790	-0.905	25.325	0.073	0.073	0.000	0.000	0.000	0.000
233	A	259	ASN	0	-0.037	-0.026	28.218	0.005	0.005	0.000	0.000	0.000	0.000
234	A	260	THR	0	-0.029	-0.025	27.239	-0.002	-0.002	0.000	0.000	0.000	0.000
235	A	261	GLU	-1	-0.985	-0.992	27.829	0.018	0.018	0.000	0.000	0.000	0.000
236	A	262	LEU	0	-0.073	-0.013	25.323	-0.010	-0.010	0.000	0.000	0.000	0.000
237	A	263	PRO	0	-0.070	-0.016	25.019	0.003	0.003	0.000	0.000	0.000	0.000
238	A	264	THR	0	0.065	0.004	19.957	-0.015	-0.015	0.000	0.000	0.000	0.000
239	A	265	LEU	0	0.033	0.012	17.344	-0.006	-0.006	0.000	0.000	0.000	0.000
240	A	266	SER	0	-0.006	-0.010	15.433	-0.034	-0.034	0.000	0.000	0.000	0.000
241	A	267	PRO	0	-0.013	-0.001	11.835	-0.006	-0.006	0.000	0.000	0.000	0.000
242	A	268	TRP	0	-0.048	-0.046	11.710	0.034	0.034	0.000	0.000	0.000	0.000
243	A	269	LYS	1	0.899	0.948	17.537	-0.084	-0.084	0.000	0.000	0.000	0.000
244	A	270	PRO	0	0.024	0.029	21.100	0.022	0.022	0.000	0.000	0.000	0.000
245	A	271	ILE	0	-0.022	-0.021	23.956	-0.013	-0.013	0.000	0.000	0.000	0.000
246	A	272	THR	0	-0.027	-0.003	26.669	0.000	0.000	0.000	0.000	0.000	0.000
247	A	273	ASP	-1	-0.755	-0.851	28.070	0.070	0.070	0.000	0.000	0.000	0.000
248	A	274	PRO	0	-0.048	-0.032	27.368	0.013	0.013	0.000	0.000	0.000	0.000
249	A	275	THR	0	-0.084	-0.079	29.039	0.007	0.007	0.000	0.000	0.000	0.000
250	A	276	GLU	-1	-0.884	-0.934	31.052	0.093	0.093	0.000	0.000	0.000	0.000
251	A	277	GLN	0	-0.034	-0.025	30.839	0.001	0.001	0.000	0.000	0.000	0.000
252	A	278	PHE	0	-0.054	-0.036	27.684	0.016	0.016	0.000	0.000	0.000	0.000
253	A	279	TYR	0	0.021	0.024	22.965	-0.001	-0.001	0.000	0.000	0.000	0.000
254	A	280	ILE	0	-0.015	-0.026	23.684	0.029	0.029	0.000	0.000	0.000	0.000
255	A	281	LEU	0	0.017	0.010	18.787	-0.014	-0.014	0.000	0.000	0.000	0.000
256	A	282	GLU	-1	-0.811	-0.892	20.865	0.120	0.120	0.000	0.000	0.000	0.000
257	A	283	ARG	1	0.831	0.899	15.335	-0.191	-0.191	0.000	0.000	0.000	0.000
258	A	284	ASN	0	0.012	-0.002	17.360	-0.018	-0.018	0.000	0.000	0.000	0.000
259	A	285	PRO	0	-0.002	-0.005	18.072	-0.009	-0.009	0.000	0.000	0.000	0.000
260	A	286	TYR	0	-0.007	-0.002	19.967	-0.010	-0.010	0.000	0.000	0.000	0.000
261	A	287	PHE	0	-0.025	0.002	10.659	-0.031	-0.031	0.000	0.000	0.000	0.000
262	A	288	TRP	0	0.036	-0.001	11.646	-0.028	-0.028	0.000	0.000	0.000	0.000
263	A	289	ALA	0	-0.017	-0.002	9.673	-0.086	-0.086	0.000	0.000	0.000	0.000
264	A	290	VAL	0	-0.019	-0.016	10.992	0.131	0.131	0.000	0.000	0.000	0.000
265	A	291	ASP	-1	-0.751	-0.854	8.816	-0.032	-0.032	0.000	0.000	0.000	0.000
266	A	292	ILE	0	-0.001	-0.002	7.583	-0.094	-0.094	0.000	0.000	0.000	0.000
267	A	293	GLU	-1	-0.883	-0.939	10.237	-0.087	-0.087	0.000	0.000	0.000	0.000
268	A	294	GLY	0	0.017	0.008	12.884	0.030	0.030	0.000	0.000	0.000	0.000
269	A	295	ASN	0	-0.056	-0.037	12.645	0.001	0.001	0.000	0.000	0.000	0.000
270	A	296	GLN	0	-0.020	-0.017	12.522	-0.016	-0.016	0.000	0.000	0.000	0.000
271	A	297	LEU	0	-0.036	0.002	7.827	0.073	0.073	0.000	0.000	0.000	0.000
272	A	298	PRO	0	0.040	0.006	11.319	-0.052	-0.052	0.000	0.000	0.000	0.000
273	A	299	TYR	0	-0.045	-0.034	8.270	0.004	0.004	0.000	0.000	0.000	0.000
274	A	300	ILE	0	-0.013	-0.004	13.036	-0.052	-0.052	0.000	0.000	0.000	0.000
275	A	301	ASP	-1	-0.780	-0.855	15.381	0.179	0.179	0.000	0.000	0.000	0.000
276	A	302	TYR	0	-0.033	-0.042	18.725	-0.028	-0.028	0.000	0.000	0.000	0.000
277	A	303	VAL	0	-0.023	0.002	16.669	0.049	0.049	0.000	0.000	0.000	0.000
278	A	304	ARG	1	0.867	0.949	19.309	-0.249	-0.249	0.000	0.000	0.000	0.000
279	A	305	HIS	0	0.030	0.024	19.127	0.057	0.057	0.000	0.000	0.000	0.000
280	A	306	GLU	-1	-0.795	-0.893	23.771	0.172	0.172	0.000	0.000	0.000	0.000
281	A	307	TYR	0	-0.006	-0.005	27.015	0.007	0.007	0.000	0.000	0.000	0.000
282	A	308	VAL	0	-0.044	-0.028	27.501	0.000	0.000	0.000	0.000	0.000	0.000
283	A	309	LYS	1	0.946	0.972	30.315	-0.103	-0.103	0.000	0.000	0.000	0.000
284	A	310	ASN	0	-0.038	-0.042	31.599	-0.007	-0.007	0.000	0.000	0.000	0.000
285	A	311	ASP	-1	-0.740	-0.866	27.561	0.173	0.173	0.000	0.000	0.000	0.000
286	A	312	GLU	-1	-0.825	-0.904	28.995	0.149	0.149	0.000	0.000	0.000	0.000
287	A	313	VAL	0	-0.033	-0.017	30.022	0.006	0.006	0.000	0.000	0.000	0.000
288	A	314	ILE	0	-0.016	-0.006	24.533	0.013	0.013	0.000	0.000	0.000	0.000
289	A	315	LEU	0	0.013	0.011	26.329	0.022	0.022	0.000	0.000	0.000	0.000
290	A	316	LEU	0	0.030	0.011	27.787	0.011	0.011	0.000	0.000	0.000	0.000
291	A	317	LYS	1	0.826	0.923	26.920	-0.196	-0.196	0.000	0.000	0.000	0.000
292	A	318	ALA	0	-0.016	-0.007	23.629	0.018	0.018	0.000	0.000	0.000	0.000
293	A	319	ILE	0	0.015	0.010	24.744	0.019	0.019	0.000	0.000	0.000	0.000
294	A	320	SER	0	-0.035	-0.023	27.139	-0.005	-0.005	0.000	0.000	0.000	0.000
295	A	321	GLY	0	-0.031	-0.005	24.174	-0.001	-0.001	0.000	0.000	0.000	0.000
296	A	322	GLU	-1	-0.914	-0.970	24.844	0.217	0.217	0.000	0.000	0.000	0.000
297	A	323	ILE	0	-0.049	-0.013	19.863	-0.003	-0.003	0.000	0.000	0.000	0.000
298	A	324	ASP	-1	-0.792	-0.871	18.228	0.426	0.426	0.000	0.000	0.000	0.000
299	A	325	MET	0	0.002	0.016	11.673	0.051	0.051	0.000	0.000	0.000	0.000
300	A	326	GLN	0	-0.045	-0.024	16.515	-0.039	-0.039	0.000	0.000	0.000	0.000
301	A	327	TRP	0	0.057	0.014	14.884	0.027	0.027	0.000	0.000	0.000	0.000
302	A	328	ARG	1	0.819	0.914	16.907	-0.231	-0.231	0.000	0.000	0.000	0.000
303	A	329	HIS	0	-0.009	-0.033	18.932	-0.020	-0.020	0.000	0.000	0.000	0.000
304	A	330	ILE	0	-0.015	-0.008	19.735	-0.020	-0.020	0.000	0.000	0.000	0.000
305	A	331	GLY	0	0.064	0.026	19.371	-0.013	-0.013	0.000	0.000	0.000	0.000
306	A	332	GLY	0	-0.010	0.007	20.321	-0.019	-0.019	0.000	0.000	0.000	0.000
307	A	333	LEU	0	-0.019	-0.015	23.542	-0.017	-0.017	0.000	0.000	0.000	0.000
308	A	334	GLY	0	-0.026	-0.028	23.018	-0.012	-0.012	0.000	0.000	0.000	0.000
309	A	335	ALA	0	0.052	0.041	24.062	0.001	0.001	0.000	0.000	0.000	0.000
310	A	336	GLY	0	0.017	0.022	25.351	-0.013	-0.013	0.000	0.000	0.000	0.000
311	A	337	ALA	0	0.096	0.038	28.108	0.014	0.014	0.000	0.000	0.000	0.000
312	A	338	GLY	0	-0.025	-0.015	29.868	0.008	0.008	0.000	0.000	0.000	0.000
313	A	339	ASN	0	-0.049	-0.039	27.205	-0.001	-0.001	0.000	0.000	0.000	0.000
314	A	340	PHE	0	0.047	0.024	21.929	0.025	0.025	0.000	0.000	0.000	0.000
315	A	341	THR	0	0.024	0.009	26.127	0.017	0.017	0.000	0.000	0.000	0.000
316	A	342	LEU	0	0.014	0.021	28.542	0.008	0.008	0.000	0.000	0.000	0.000
317	A	343	LEU	0	0.014	0.017	22.696	0.011	0.011	0.000	0.000	0.000	0.000
318	A	344	MET	0	-0.005	0.011	22.380	0.035	0.035	0.000	0.000	0.000	0.000
319	A	345	GLU	-1	-0.909	-0.944	25.449	0.197	0.197	0.000	0.000	0.000	0.000
320	A	346	ASN	0	-0.077	-0.046	27.834	-0.012	-0.012	0.000	0.000	0.000	0.000
321	A	347	SER	0	-0.073	-0.025	22.880	0.010	0.010	0.000	0.000	0.000	0.000
322	A	348	GLN	0	-0.019	-0.021	24.667	0.001	0.001	0.000	0.000	0.000	0.000
323	A	349	SER	0	0.019	0.006	26.561	0.008	0.008	0.000	0.000	0.000	0.000
324	A	350	GLY	0	0.061	0.035	25.989	-0.005	-0.005	0.000	0.000	0.000	0.000
325	A	351	GLY	0	-0.016	-0.004	24.150	0.014	0.014	0.000	0.000	0.000	0.000
326	A	352	TYR	0	-0.133	-0.081	20.081	0.043	0.043	0.000	0.000	0.000	0.000
327	A	353	ARG	1	0.901	0.960	12.379	-1.057	-1.057	0.000	0.000	0.000	0.000
328	A	354	VAL	0	0.031	0.001	18.402	0.032	0.032	0.000	0.000	0.000	0.000
329	A	355	LEU	0	-0.032	-0.019	12.273	-0.010	-0.010	0.000	0.000	0.000	0.000
330	A	356	LYS	1	0.921	0.952	15.639	-0.481	-0.481	0.000	0.000	0.000	0.000
331	A	357	TRP	0	-0.054	-0.037	10.137	-0.037	-0.037	0.000	0.000	0.000	0.000
332	A	358	ILE	0	0.103	0.070	15.006	-0.030	-0.030	0.000	0.000	0.000	0.000
333	A	359	ALA	0	-0.002	0.015	16.080	0.019	0.019	0.000	0.000	0.000	0.000
334	A	360	ALA	0	0.017	0.009	16.610	-0.008	-0.008	0.000	0.000	0.000	0.000
335	A	361	ASN	0	-0.063	-0.049	18.547	-0.020	-0.020	0.000	0.000	0.000	0.000
336	A	362	GLY	0	0.083	0.035	22.269	0.010	0.010	0.000	0.000	0.000	0.000
337	A	363	SER	0	-0.034	-0.045	23.915	-0.001	-0.001	0.000	0.000	0.000	0.000
338	A	364	ALA	0	0.034	0.029	26.769	-0.003	-0.003	0.000	0.000	0.000	0.000
339	A	365	SER	0	-0.056	-0.065	27.930	-0.004	-0.004	0.000	0.000	0.000	0.000
340	A	366	ARG	1	0.762	0.860	30.013	-0.008	-0.008	0.000	0.000	0.000	0.000
341	A	367	ILE	0	-0.011	0.001	32.514	0.000	0.000	0.000	0.000	0.000	0.000
342	A	368	SER	0	0.005	0.022	35.557	-0.004	-0.004	0.000	0.000	0.000	0.000
343	A	369	LEU	0	-0.035	-0.024	37.343	0.002	0.002	0.000	0.000	0.000	0.000
344	A	370	ASN	0	0.008	0.000	40.700	-0.005	-0.005	0.000	0.000	0.000	0.000
345	A	371	TYR	0	-0.038	-0.043	37.836	0.001	0.001	0.000	0.000	0.000	0.000
346	A	372	ALA	0	0.023	0.014	43.432	-0.002	-0.002	0.000	0.000	0.000	0.000
347	A	373	HIS	0	-0.019	-0.012	45.728	-0.001	-0.001	0.000	0.000	0.000	0.000
348	A	374	SER	0	0.062	0.036	47.854	-0.002	-0.002	0.000	0.000	0.000	0.000
349	A	375	ASP	-1	-0.804	-0.894	51.286	-0.002	-0.002	0.000	0.000	0.000	0.000
350	A	376	GLU	-1	-0.831	-0.905	51.613	-0.012	-0.012	0.000	0.000	0.000	0.000
351	A	377	VAL	0	-0.073	-0.032	52.596	-0.001	-0.001	0.000	0.000	0.000	0.000
352	A	378	LEU	0	0.025	0.008	49.161	0.000	0.000	0.000	0.000	0.000	0.000
353	A	379	ARG	1	0.825	0.908	47.569	0.011	0.011	0.000	0.000	0.000	0.000
354	A	380	LYS	1	0.909	0.952	47.438	0.010	0.010	0.000	0.000	0.000	0.000
355	A	381	VAL	0	-0.015	-0.004	47.585	-0.001	-0.001	0.000	0.000	0.000	0.000
356	A	382	PHE	0	0.015	0.003	44.163	0.000	0.000	0.000	0.000	0.000	0.000
357	A	383	ASN	0	-0.039	-0.039	43.303	-0.003	-0.003	0.000	0.000	0.000	0.000
358	A	384	ASP	-1	-0.815	-0.877	44.037	-0.014	-0.014	0.000	0.000	0.000	0.000
359	A	385	VAL	0	0.032	0.006	39.323	0.003	0.003	0.000	0.000	0.000	0.000
360	A	386	ARG	1	0.865	0.920	41.280	0.012	0.012	0.000	0.000	0.000	0.000
361	A	387	PHE	0	0.054	0.015	43.345	0.003	0.003	0.000	0.000	0.000	0.000
362	A	388	ARG	1	0.851	0.945	38.397	0.018	0.018	0.000	0.000	0.000	0.000
363	A	389	GLN	0	0.009	0.004	38.084	0.004	0.004	0.000	0.000	0.000	0.000
364	A	390	ALA	0	0.004	-0.005	39.376	0.003	0.003	0.000	0.000	0.000	0.000
365	A	391	LEU	0	-0.008	-0.004	40.463	0.003	0.003	0.000	0.000	0.000	0.000
366	A	392	SER	0	-0.004	0.003	35.647	0.003	0.003	0.000	0.000	0.000	0.000
367	A	393	LEU	0	-0.010	0.009	36.812	0.004	0.004	0.000	0.000	0.000	0.000
368	A	394	ALA	0	-0.044	-0.013	38.601	0.003	0.003	0.000	0.000	0.000	0.000
369	A	395	ILE	0	-0.040	-0.024	35.681	0.003	0.003	0.000	0.000	0.000	0.000
370	A	396	ASN	0	0.017	0.014	36.374	0.002	0.002	0.000	0.000	0.000	0.000
371	A	397	ARG	1	0.825	0.920	31.358	-0.026	-0.026	0.000	0.000	0.000	0.000
372	A	398	GLU	-1	-0.922	-0.957	31.753	0.075	0.075	0.000	0.000	0.000	0.000
373	A	399	GLU	-1	-0.906	-0.959	32.797	0.072	0.072	0.000	0.000	0.000	0.000
374	A	400	ILE	0	-0.031	-0.027	33.293	0.004	0.004	0.000	0.000	0.000	0.000
375	A	401	ASN	0	-0.035	-0.034	28.011	0.005	0.005	0.000	0.000	0.000	0.000
376	A	402	GLU	-1	-0.842	-0.921	31.210	0.123	0.123	0.000	0.000	0.000	0.000
377	A	403	ILE	0	-0.089	-0.037	33.423	0.005	0.005	0.000	0.000	0.000	0.000
378	A	404	LEU	0	-0.071	-0.033	33.924	0.003	0.003	0.000	0.000	0.000	0.000
379	A	405	PHE	0	-0.031	-0.014	28.994	0.001	0.001	0.000	0.000	0.000	0.000
380	A	406	ASN	0	-0.087	-0.004	29.536	0.021	0.021	0.000	0.000	0.000	0.000
381	A	407	GLY	0	0.024	0.001	29.398	0.011	0.011	0.000	0.000	0.000	0.000
382	A	408	LEU	0	-0.089	-0.040	24.016	0.002	0.002	0.000	0.000	0.000	0.000
383	A	409	ALA	0	0.018	0.016	22.656	-0.007	-0.007	0.000	0.000	0.000	0.000
384	A	410	GLU	-1	-0.852	-0.958	22.609	0.109	0.109	0.000	0.000	0.000	0.000
385	A	411	PRO	0	-0.003	0.003	25.085	-0.014	-0.014	0.000	0.000	0.000	0.000
386	A	412	ARG	1	0.741	0.876	22.141	-0.045	-0.045	0.000	0.000	0.000	0.000
387	A	413	GLN	0	0.027	0.009	27.683	0.003	0.003	0.000	0.000	0.000	0.000
388	A	414	ALA	0	0.030	0.017	27.504	-0.004	-0.004	0.000	0.000	0.000	0.000
389	A	415	SER	0	-0.051	0.000	25.270	-0.002	-0.002	0.000	0.000	0.000	0.000
390	A	416	LEU	0	0.009	0.016	20.218	0.015	0.015	0.000	0.000	0.000	0.000
391	A	417	VAL	0	0.017	0.033	17.015	-0.001	-0.001	0.000	0.000	0.000	0.000
392	A	418	SER	0	-0.071	-0.040	17.318	-0.028	-0.028	0.000	0.000	0.000	0.000
393	A	419	GLY	0	-0.025	-0.016	13.323	0.040	0.040	0.000	0.000	0.000	0.000
394	A	420	SER	0	-0.027	-0.026	13.058	-0.020	-0.020	0.000	0.000	0.000	0.000
395	A	421	PRO	0	-0.007	0.031	13.724	-0.007	-0.007	0.000	0.000	0.000	0.000
396	A	422	TYR	0	0.021	-0.019	15.451	-0.013	-0.013	0.000	0.000	0.000	0.000
397	A	423	PHE	0	-0.045	0.000	17.804	0.022	0.022	0.000	0.000	0.000	0.000
398	A	424	ASP	-1	-0.738	-0.858	19.578	-0.083	-0.083	0.000	0.000	0.000	0.000
399	A	425	PRO	0	0.004	0.007	21.697	0.017	0.017	0.000	0.000	0.000	0.000
400	A	426	GLU	-1	-0.872	-0.933	23.568	-0.040	-0.040	0.000	0.000	0.000	0.000
401	A	427	TRP	0	-0.006	-0.023	25.210	0.008	0.008	0.000	0.000	0.000	0.000
402	A	428	GLU	-1	-0.822	-0.878	22.270	0.047	0.047	0.000	0.000	0.000	0.000
403	A	429	LYS	1	0.854	0.905	24.860	-0.036	-0.036	0.000	0.000	0.000	0.000
404	A	430	ALA	0	-0.017	-0.005	28.869	0.004	0.004	0.000	0.000	0.000	0.000
405	A	431	TYR	0	-0.008	-0.007	31.590	-0.002	-0.002	0.000	0.000	0.000	0.000
406	A	432	ALA	0	0.043	0.013	30.518	0.004	0.004	0.000	0.000	0.000	0.000
407	A	433	GLU	-1	-0.907	-0.965	32.520	0.019	0.019	0.000	0.000	0.000	0.000
408	A	434	TYR	0	-0.009	-0.002	34.760	-0.001	-0.001	0.000	0.000	0.000	0.000
409	A	435	ASP	-1	-0.885	-0.951	37.381	0.017	0.017	0.000	0.000	0.000	0.000
410	A	436	PRO	0	0.040	0.003	40.283	-0.004	-0.004	0.000	0.000	0.000	0.000
411	A	437	ASP	-1	-0.916	-0.957	43.443	0.017	0.017	0.000	0.000	0.000	0.000
412	A	438	ARG	1	0.934	0.982	40.646	-0.002	-0.002	0.000	0.000	0.000	0.000
413	A	439	ALA	0	0.021	0.015	42.258	-0.003	-0.003	0.000	0.000	0.000	0.000
414	A	440	ASN	0	0.013	-0.020	44.002	-0.003	-0.003	0.000	0.000	0.000	0.000
415	A	441	LYS	1	0.771	0.902	46.824	-0.004	-0.004	0.000	0.000	0.000	0.000
416	A	442	LEU	0	0.063	0.027	42.099	-0.002	-0.002	0.000	0.000	0.000	0.000
417	A	443	LEU	0	-0.024	-0.005	46.008	-0.002	-0.002	0.000	0.000	0.000	0.000
418	A	444	ASP	-1	-0.839	-0.900	48.748	0.005	0.005	0.000	0.000	0.000	0.000
419	A	445	GLU	-1	-0.948	-0.983	47.872	-0.003	-0.003	0.000	0.000	0.000	0.000
420	A	446	MET	0	-0.120	-0.039	47.747	-0.001	-0.001	0.000	0.000	0.000	0.000
421	A	447	GLY	0	-0.020	0.003	51.034	-0.001	-0.001	0.000	0.000	0.000	0.000
422	A	448	LEU	0	-0.017	-0.001	49.624	0.000	0.000	0.000	0.000	0.000	0.000
423	A	449	LYS	1	0.938	0.976	53.726	0.000	0.000	0.000	0.000	0.000	0.000
424	A	450	TRP	0	0.025	-0.002	51.354	0.000	0.000	0.000	0.000	0.000	0.000
425	A	451	ASP	-1	-0.784	-0.897	56.647	0.011	0.011	0.000	0.000	0.000	0.000
426	A	452	ASP	-1	-0.931	-0.964	59.386	0.008	0.008	0.000	0.000	0.000	0.000
427	A	453	LYS	1	0.775	0.882	59.547	-0.015	-0.015	0.000	0.000	0.000	0.000
428	A	454	HIS	1	0.836	0.926	53.819	-0.012	-0.012	0.000	0.000	0.000	0.000
429	A	455	GLU	-1	-0.912	-0.942	55.066	0.019	0.019	0.000	0.000	0.000	0.000
430	A	456	TYR	0	0.024	0.009	50.727	0.002	0.002	0.000	0.000	0.000	0.000
431	A	457	ARG	1	0.782	0.870	50.158	-0.009	-0.009	0.000	0.000	0.000	0.000
432	A	458	LEU	0	-0.052	-0.021	54.604	0.001	0.001	0.000	0.000	0.000	0.000
433	A	459	LEU	0	0.014	0.012	51.854	-0.001	-0.001	0.000	0.000	0.000	0.000
434	A	460	PRO	0	-0.012	-0.022	54.505	0.000	0.000	0.000	0.000	0.000	0.000
435	A	461	ASP	-1	-0.810	-0.893	57.708	0.000	0.000	0.000	0.000	0.000	0.000
436	A	462	GLY	0	-0.046	-0.023	59.304	0.000	0.000	0.000	0.000	0.000	0.000
437	A	463	ARG	1	0.771	0.859	54.878	0.000	0.000	0.000	0.000	0.000	0.000
438	A	464	PRO	0	-0.004	-0.010	55.888	0.000	0.000	0.000	0.000	0.000	0.000
439	A	465	LEU	0	-0.014	-0.001	48.813	0.000	0.000	0.000	0.000	0.000	0.000
440	A	466	ARG	1	0.878	0.948	50.572	-0.014	-0.014	0.000	0.000	0.000	0.000
441	A	467	PHE	0	-0.032	-0.007	43.346	-0.002	-0.002	0.000	0.000	0.000	0.000
442	A	468	THR	0	-0.028	-0.028	46.323	0.003	0.003	0.000	0.000	0.000	0.000
443	A	469	ILE	0	-0.023	-0.008	40.568	-0.002	-0.002	0.000	0.000	0.000	0.000
444	A	470	THR	0	-0.011	-0.026	41.873	0.002	0.002	0.000	0.000	0.000	0.000
445	A	471	VAL	0	-0.009	-0.016	38.338	0.000	0.000	0.000	0.000	0.000	0.000
446	A	472	THR	0	-0.025	-0.014	36.677	0.000	0.000	0.000	0.000	0.000	0.000
447	A	473	GLY	0	0.008	-0.004	36.742	0.003	0.003	0.000	0.000	0.000	0.000
448	A	474	GLN	0	-0.076	-0.067	37.822	-0.003	-0.003	0.000	0.000	0.000	0.000
449	A	475	PHE	0	0.028	0.025	30.733	0.000	0.000	0.000	0.000	0.000	0.000
450	A	476	HIS	0	0.078	0.053	31.745	0.000	0.000	0.000	0.000	0.000	0.000
451	A	477	VAL	0	-0.008	0.000	36.324	-0.003	-0.003	0.000	0.000	0.000	0.000
452	A	478	ASP	-1	-0.844	-0.891	37.434	0.061	0.061	0.000	0.000	0.000	0.000
453	A	479	VAL	0	0.021	0.009	33.689	-0.001	-0.001	0.000	0.000	0.000	0.000
454	A	480	TRP	0	0.014	-0.017	34.711	-0.004	-0.004	0.000	0.000	0.000	0.000
455	A	481	THR	0	-0.055	-0.050	39.481	-0.005	-0.005	0.000	0.000	0.000	0.000
456	A	482	MET	0	-0.051	-0.011	37.623	-0.001	-0.001	0.000	0.000	0.000	0.000
457	A	483	VAL	0	0.013	0.005	37.894	-0.002	-0.002	0.000	0.000	0.000	0.000
458	A	484	LYS	1	0.818	0.907	41.029	-0.030	-0.030	0.000	0.000	0.000	0.000
459	A	485	GLU	-1	-0.824	-0.899	44.316	0.030	0.030	0.000	0.000	0.000	0.000
460	A	486	TYR	0	0.010	0.000	38.307	-0.002	-0.002	0.000	0.000	0.000	0.000
461	A	487	TRP	0	0.040	-0.003	39.436	-0.003	-0.003	0.000	0.000	0.000	0.000
462	A	488	LYS	1	0.846	0.923	44.934	-0.032	-0.032	0.000	0.000	0.000	0.000
463	A	489	GLN	0	-0.050	-0.017	46.070	-0.003	-0.003	0.000	0.000	0.000	0.000
464	A	490	ILE	0	-0.020	0.006	43.981	-0.001	-0.001	0.000	0.000	0.000	0.000
465	A	491	GLY	0	-0.008	0.000	47.925	-0.003	-0.003	0.000	0.000	0.000	0.000
466	A	492	VAL	0	-0.012	-0.016	45.811	-0.002	-0.002	0.000	0.000	0.000	0.000
467	A	493	TRP	0	-0.048	-0.033	48.023	0.001	0.001	0.000	0.000	0.000	0.000
468	A	494	VAL	0	0.037	0.021	44.301	-0.001	-0.001	0.000	0.000	0.000	0.000
469	A	495	GLU	-1	-0.843	-0.913	47.525	0.026	0.026	0.000	0.000	0.000	0.000
470	A	496	ILE	0	0.024	0.015	42.366	-0.001	-0.001	0.000	0.000	0.000	0.000
471	A	497	GLU	-1	-0.782	-0.834	44.799	0.017	0.017	0.000	0.000	0.000	0.000
472	A	498	ASN	0	0.017	-0.003	41.354	0.000	0.000	0.000	0.000	0.000	0.000
473	A	499	LEU	0	-0.026	0.002	42.547	0.000	0.000	0.000	0.000	0.000	0.000
474	A	500	GLU	-1	-0.783	-0.871	41.756	0.028	0.028	0.000	0.000	0.000	0.000
475	A	501	ARG	1	0.950	0.975	32.293	-0.041	-0.041	0.000	0.000	0.000	0.000
476	A	502	SER	0	-0.036	-0.052	39.947	-0.003	-0.003	0.000	0.000	0.000	0.000
477	A	503	LEU	0	0.058	0.036	41.977	-0.003	-0.003	0.000	0.000	0.000	0.000
478	A	504	PHE	0	-0.035	-0.026	36.850	-0.002	-0.002	0.000	0.000	0.000	0.000
479	A	505	TYR	0	0.002	-0.016	33.878	0.001	0.001	0.000	0.000	0.000	0.000
480	A	506	GLU	-1	-0.930	-0.950	40.655	0.005	0.005	0.000	0.000	0.000	0.000
481	A	507	ARG	1	0.778	0.864	44.086	-0.014	-0.014	0.000	0.000	0.000	0.000
482	A	508	ALA	0	-0.052	-0.025	39.947	-0.002	-0.002	0.000	0.000	0.000	0.000
483	A	509	ASP	-1	-0.875	-0.945	40.505	-0.008	-0.008	0.000	0.000	0.000	0.000
484	A	510	ALA	0	-0.067	-0.021	42.932	-0.002	-0.002	0.000	0.000	0.000	0.000
485	A	511	GLY	0	-0.025	-0.007	44.813	-0.001	-0.001	0.000	0.000	0.000	0.000
486	A	512	ASP	-1	-0.982	-0.984	45.800	0.005	0.005	0.000	0.000	0.000	0.000
487	A	513	PHE	0	0.028	-0.011	41.176	0.003	0.003	0.000	0.000	0.000	0.000
488	A	514	ASP	-1	-0.784	-0.854	45.655	0.005	0.005	0.000	0.000	0.000	0.000
489	A	515	ALA	0	-0.007	-0.023	40.968	-0.002	-0.002	0.000	0.000	0.000	0.000
490	A	516	MET	0	0.027	0.047	38.059	0.004	0.004	0.000	0.000	0.000	0.000
491	A	517	VAL	0	-0.001	-0.005	35.591	-0.002	-0.002	0.000	0.000	0.000	0.000
492	A	518	TRP	0	-0.033	-0.015	30.026	0.002	0.002	0.000	0.000	0.000	0.000
493	A	519	ASN	0	-0.018	-0.006	26.893	-0.007	-0.007	0.000	0.000	0.000	0.000
494	A	520	MET	0	-0.011	-0.002	25.501	-0.008	-0.008	0.000	0.000	0.000	0.000
495	A	521	ASP	-1	-0.814	-0.899	23.001	0.039	0.039	0.000	0.000	0.000	0.000
496	A	522	ARG	1	0.876	0.936	20.213	-0.020	-0.020	0.000	0.000	0.000	0.000
497	A	523	ALA	0	0.010	0.007	20.556	-0.021	-0.021	0.000	0.000	0.000	0.000
498	A	524	ALA	0	0.041	0.012	15.177	0.002	0.002	0.000	0.000	0.000	0.000
499	A	525	GLN	0	0.010	-0.024	15.563	-0.005	-0.005	0.000	0.000	0.000	0.000
500	A	526	PRO	0	0.040	0.009	17.642	0.011	0.011	0.000	0.000	0.000	0.000
501	A	527	LEU	0	0.021	0.012	20.356	0.011	0.011	0.000	0.000	0.000	0.000
502	A	528	SER	0	-0.055	-0.017	19.694	-0.006	-0.006	0.000	0.000	0.000	0.000
503	A	529	SER	0	-0.101	-0.054	21.727	0.016	0.016	0.000	0.000	0.000	0.000
504	A	530	PRO	0	0.020	0.021	24.373	0.008	0.008	0.000	0.000	0.000	0.000
505	A	531	MET	0	0.042	0.036	26.037	0.003	0.003	0.000	0.000	0.000	0.000
506	A	532	VAL	0	0.011	0.008	26.973	0.003	0.003	0.000	0.000	0.000	0.000
507	A	533	ILE	0	-0.020	0.006	24.833	0.003	0.003	0.000	0.000	0.000	0.000
508	A	534	PHE	0	0.031	0.002	25.239	-0.002	-0.002	0.000	0.000	0.000	0.000
509	A	535	PRO	0	0.049	0.030	30.299	0.002	0.002	0.000	0.000	0.000	0.000
510	A	536	GLY	0	0.032	0.018	33.788	-0.005	-0.005	0.000	0.000	0.000	0.000
511	A	537	SER	0	-0.050	-0.034	29.093	-0.004	-0.004	0.000	0.000	0.000	0.000
512	A	538	GLU	-1	-0.876	-0.947	27.722	-0.060	-0.060	0.000	0.000	0.000	0.000
513	A	539	ASN	0	-0.045	-0.029	31.786	0.002	0.002	0.000	0.000	0.000	0.000
514	A	540	ILE	0	0.008	0.011	31.580	0.005	0.005	0.000	0.000	0.000	0.000
515	A	541	ALA	0	0.049	0.028	33.318	-0.004	-0.004	0.000	0.000	0.000	0.000
516	A	542	ASP	-1	-0.760	-0.858	31.490	-0.003	-0.003	0.000	0.000	0.000	0.000
517	A	543	PHE	0	0.063	0.008	33.671	-0.001	-0.001	0.000	0.000	0.000	0.000
518	A	544	TRP	0	-0.081	-0.044	31.587	0.000	0.000	0.000	0.000	0.000	0.000
519	A	545	TYR	0	-0.030	-0.041	32.082	-0.001	-0.001	0.000	0.000	0.000	0.000
520	A	546	ILE	0	0.016	0.032	37.824	-0.003	-0.003	0.000	0.000	0.000	0.000
521	A	547	GLY	0	0.039	0.025	39.309	-0.001	-0.001	0.000	0.000	0.000	0.000
522	A	548	TRP	0	-0.021	-0.018	38.906	-0.001	-0.001	0.000	0.000	0.000	0.000
523	A	549	SER	0	-0.014	-0.030	39.672	-0.004	-0.004	0.000	0.000	0.000	0.000
524	A	550	GLY	0	0.011	0.020	40.940	-0.002	-0.002	0.000	0.000	0.000	0.000
525	A	551	TRP	0	0.063	0.011	43.833	-0.004	-0.004	0.000	0.000	0.000	0.000
526	A	552	ILE	0	-0.014	-0.008	37.146	-0.003	-0.003	0.000	0.000	0.000	0.000
527	A	553	SER	0	0.002	0.003	39.954	-0.004	-0.004	0.000	0.000	0.000	0.000
528	A	554	TYR	0	-0.026	-0.017	41.205	-0.002	-0.002	0.000	0.000	0.000	0.000
529	A	555	TYR	0	-0.051	-0.053	38.355	-0.001	-0.001	0.000	0.000	0.000	0.000
530	A	556	ILE	0	-0.016	-0.012	36.183	-0.004	-0.004	0.000	0.000	0.000	0.000
531	A	557	ASP	-1	-0.811	-0.908	39.698	-0.055	-0.055	0.000	0.000	0.000	0.000
532	A	558	LYS	1	0.814	0.896	42.459	0.042	0.042	0.000	0.000	0.000	0.000
533	A	559	ASN	0	-0.049	-0.022	41.162	0.001	0.001	0.000	0.000	0.000	0.000
534	A	560	ILE	0	-0.046	-0.015	36.114	-0.003	-0.003	0.000	0.000	0.000	0.000
535	A	561	ARG	1	0.762	0.912	37.651	0.057	0.057	0.000	0.000	0.000	0.000
536	A	562	GLY	0	-0.017	-0.005	40.744	-0.004	-0.004	0.000	0.000	0.000	0.000
537	A	563	VAL	0	-0.078	-0.062	43.255	0.003	0.003	0.000	0.000	0.000	0.000
538	A	564	GLU	-1	-0.781	-0.866	45.287	-0.043	-0.043	0.000	0.000	0.000	0.000
539	A	565	PRO	0	-0.032	-0.003	46.157	0.001	0.001	0.000	0.000	0.000	0.000
540	A	566	GLU	-1	-0.959	-0.998	49.078	-0.031	-0.031	0.000	0.000	0.000	0.000
541	A	567	GLU	-1	-0.962	-0.971	51.657	-0.024	-0.024	0.000	0.000	0.000	0.000
542	A	568	VAL	0	-0.053	-0.024	50.402	-0.002	-0.002	0.000	0.000	0.000	0.000
543	A	569	PRO	0	-0.033	0.001	46.961	0.002	0.002	0.000	0.000	0.000	0.000
544	A	570	GLU	-1	-0.905	-0.960	50.158	-0.019	-0.019	0.000	0.000	0.000	0.000
545	A	571	GLY	0	-0.002	-0.001	49.278	0.000	0.000	0.000	0.000	0.000	0.000
546	A	572	PRO	0	-0.071	-0.048	47.073	-0.001	-0.001	0.000	0.000	0.000	0.000
547	A	573	GLU	-1	-0.813	-0.864	45.674	-0.035	-0.035	0.000	0.000	0.000	0.000
548	A	574	PRO	0	-0.045	-0.016	41.131	0.002	0.002	0.000	0.000	0.000	0.000
549	A	575	PRO	0	0.008	-0.008	40.802	-0.001	-0.001	0.000	0.000	0.000	0.000
550	A	576	GLU	-1	-0.825	-0.912	41.249	-0.050	-0.050	0.000	0.000	0.000	0.000
551	A	577	VAL	0	-0.036	-0.030	36.222	-0.004	-0.004	0.000	0.000	0.000	0.000
552	A	578	VAL	0	0.004	0.006	36.381	-0.004	-0.004	0.000	0.000	0.000	0.000
553	A	579	TYR	0	-0.026	-0.054	36.436	-0.005	-0.005	0.000	0.000	0.000	0.000
554	A	580	ARG	1	0.804	0.900	35.498	0.060	0.060	0.000	0.000	0.000	0.000
555	A	581	LEU	0	-0.008	0.004	30.673	-0.008	-0.008	0.000	0.000	0.000	0.000
556	A	582	VAL	0	-0.011	0.011	31.918	-0.007	-0.007	0.000	0.000	0.000	0.000
557	A	583	ASP	-1	-0.779	-0.870	33.044	-0.082	-0.082	0.000	0.000	0.000	0.000
558	A	584	LEU	0	-0.012	-0.003	29.489	-0.008	-0.008	0.000	0.000	0.000	0.000
559	A	585	TYR	0	0.000	0.020	26.403	-0.016	-0.016	0.000	0.000	0.000	0.000
560	A	586	TYR	0	0.006	-0.018	28.837	-0.012	-0.012	0.000	0.000	0.000	0.000
561	A	587	GLN	0	-0.010	0.009	29.913	-0.004	-0.004	0.000	0.000	0.000	0.000
562	A	588	ILE	0	-0.016	-0.011	23.993	-0.014	-0.014	0.000	0.000	0.000	0.000
563	A	589	ALA	0	-0.043	-0.021	25.595	-0.016	-0.016	0.000	0.000	0.000	0.000
564	A	590	SER	0	-0.067	-0.054	27.416	-0.006	-0.006	0.000	0.000	0.000	0.000
565	A	591	THR	0	-0.040	-0.007	24.969	0.001	0.001	0.000	0.000	0.000	0.000
566	A	592	PRO	0	-0.007	-0.008	23.022	-0.007	-0.007	0.000	0.000	0.000	0.000
567	A	593	ASP	-1	-0.878	-0.945	21.242	-0.295	-0.295	0.000	0.000	0.000	0.000
568	A	594	PRO	0	0.015	-0.026	16.874	0.017	0.017	0.000	0.000	0.000	0.000
569	A	595	ASP	-1	-0.933	-0.949	19.489	-0.394	-0.394	0.000	0.000	0.000	0.000
570	A	596	LYS	1	0.876	0.923	21.218	0.213	0.213	0.000	0.000	0.000	0.000
571	A	597	ILE	0	-0.001	0.018	20.562	0.019	0.019	0.000	0.000	0.000	0.000
572	A	598	LYS	1	0.837	0.926	14.918	0.422	0.422	0.000	0.000	0.000	0.000
573	A	599	GLU	-1	-0.845	-0.911	21.267	-0.178	-0.178	0.000	0.000	0.000	0.000
574	A	600	LEU	0	-0.002	-0.003	24.785	0.019	0.019	0.000	0.000	0.000	0.000
575	A	601	MET	0	-0.040	-0.031	21.590	0.020	0.020	0.000	0.000	0.000	0.000
576	A	602	ALA	0	0.012	0.018	24.335	0.016	0.016	0.000	0.000	0.000	0.000
577	A	603	GLU	-1	-0.937	-0.965	25.544	-0.098	-0.098	0.000	0.000	0.000	0.000
578	A	604	ALA	0	-0.006	-0.002	26.838	0.013	0.013	0.000	0.000	0.000	0.000
579	A	605	THR	0	-0.012	-0.037	24.057	0.008	0.008	0.000	0.000	0.000	0.000
580	A	606	LYS	1	0.815	0.901	27.462	0.077	0.077	0.000	0.000	0.000	0.000
581	A	607	ILE	0	-0.014	0.002	30.220	0.010	0.010	0.000	0.000	0.000	0.000
582	A	608	HIS	0	-0.053	-0.054	29.442	0.013	0.013	0.000	0.000	0.000	0.000
583	A	609	ARG	1	0.821	0.932	27.866	0.071	0.071	0.000	0.000	0.000	0.000
584	A	610	GLU	-1	-0.860	-0.918	31.767	-0.050	-0.050	0.000	0.000	0.000	0.000
585	A	611	ASN	0	-0.106	-0.051	34.952	0.008	0.008	0.000	0.000	0.000	0.000
586	A	612	LEU	0	0.028	0.006	33.321	-0.001	-0.001	0.000	0.000	0.000	0.000
587	A	613	TRP	0	-0.014	-0.002	33.499	0.005	0.005	0.000	0.000	0.000	0.000
588	A	614	MET	0	0.008	0.021	29.374	0.005	0.005	0.000	0.000	0.000	0.000
589	A	615	ILE	0	-0.009	0.007	32.975	-0.001	-0.001	0.000	0.000	0.000	0.000
590	A	616	GLY	0	0.057	-0.030	30.572	0.003	0.003	0.000	0.000	0.000	0.000
591	A	617	THR	0	-0.060	-0.022	31.124	0.000	0.000	0.000	0.000	0.000	0.000
592	A	618	VAL	0	0.006	0.008	26.880	0.004	0.004	0.000	0.000	0.000	0.000
593	A	619	GLY	0	0.000	-0.015	24.731	-0.016	-0.016	0.000	0.000	0.000	0.000
594	A	620	GLU	-1	-0.808	-0.888	19.311	0.115	0.115	0.000	0.000	0.000	0.000
595	A	621	ASP	-1	-0.811	-0.882	21.593	0.149	0.149	0.000	0.000	0.000	0.000
596	A	622	LEU	0	-0.004	-0.001	19.088	0.031	0.031	0.000	0.000	0.000	0.000
597	A	623	SER	0	-0.015	-0.009	17.666	-0.015	-0.015	0.000	0.000	0.000	0.000
598	A	624	PRO	0	-0.004	0.003	17.131	0.056	0.056	0.000	0.000	0.000	0.000
599	A	625	ALA	0	0.008	0.000	14.747	-0.022	-0.022	0.000	0.000	0.000	0.000
600	A	626	ILE	0	-0.015	0.005	16.857	-0.004	-0.004	0.000	0.000	0.000	0.000
601	A	627	ALA	0	0.045	0.009	14.320	0.049	0.049	0.000	0.000	0.000	0.000
602	A	628	LYS	1	0.836	0.925	16.391	-0.399	-0.399	0.000	0.000	0.000	0.000
603	A	629	ASN	0	-0.012	-0.014	16.926	0.127	0.127	0.000	0.000	0.000	0.000
604	A	630	ASN	0	0.030	0.032	17.493	0.043	0.043	0.000	0.000	0.000	0.000
605	A	631	PHE	0	-0.004	0.013	12.017	-0.020	-0.020	0.000	0.000	0.000	0.000
606	A	632	ARG	1	0.812	0.881	11.490	-0.848	-0.848	0.000	0.000	0.000	0.000
607	A	633	ASN	0	0.037	0.007	6.883	0.157	0.157	0.000	0.000	0.000	0.000
608	A	634	VAL	0	-0.017	-0.004	6.842	0.925	0.925	0.000	0.000	0.000	0.000
609	A	635	PRO	0	-0.003	-0.005	5.364	-0.276	-0.276	0.000	0.000	0.000	0.000
610	A	636	GLU	-1	-0.912	-0.944	7.783	0.369	0.369	0.000	0.000	0.000	0.000
611	A	637	PHE	0	0.020	0.009	9.797	-0.152	-0.152	0.000	0.000	0.000	0.000
612	A	638	LEU	0	-0.038	-0.030	7.579	0.304	0.304	0.000	0.000	0.000	0.000
613	A	639	VAL	0	0.072	0.059	10.772	-0.045	-0.045	0.000	0.000	0.000	0.000
614	A	640	THR	0	-0.087	-0.061	12.040	0.003	0.003	0.000	0.000	0.000	0.000
615	A	641	ASP	-1	-0.760	-0.913	14.379	-0.005	-0.005	0.000	0.000	0.000	0.000
616	A	642	ASP	-1	-0.857	-0.907	15.172	0.052	0.052	0.000	0.000	0.000	0.000
617	A	643	VAL	0	0.057	0.024	15.754	-0.011	-0.011	0.000	0.000	0.000	0.000
618	A	644	LEU	0	0.028	0.025	11.144	-0.049	-0.049	0.000	0.000	0.000	0.000
619	A	645	ARG	1	0.776	0.860	11.387	0.045	0.045	0.000	0.000	0.000	0.000
620	A	646	THR	0	-0.011	0.030	11.510	0.080	0.080	0.000	0.000	0.000	0.000
621	A	647	PRO	0	-0.009	-0.034	10.991	-0.056	-0.056	0.000	0.000	0.000	0.000
622	A	648	LEU	0	0.030	0.006	9.208	0.264	0.264	0.000	0.000	0.000	0.000
623	A	649	ASN	0	0.027	0.010	7.402	-0.141	-0.141	0.000	0.000	0.000	0.000
624	A	650	ALA	0	-0.060	-0.028	5.664	-0.036	-0.036	0.000	0.000	0.000	0.000
625	A	651	MET	0	-0.021	-0.006	3.738	1.455	1.745	0.004	-0.051	-0.243	0.000
626	A	652	PRO	0	0.050	0.015	5.773	0.560	0.560	0.000	0.000	0.000	0.000
627	A	653	MET	0	-0.010	0.015	6.943	-0.035	-0.035	0.000	0.000	0.000	0.000
628	A	654	GLN	0	-0.007	-0.009	3.811	0.328	0.581	0.000	-0.029	-0.224	0.000
629	A	655	PHE	0	0.023	0.013	7.176	0.130	0.130	0.000	0.000	0.000	0.000
630	A	656	PHE	0	0.005	-0.001	9.369	-0.327	-0.327	0.000	0.000	0.000	0.000
631	A	657	ILE	0	0.003	0.017	12.426	0.065	0.065	0.000	0.000	0.000	0.000
632	A	658	GLU	-1	-0.876	-0.938	15.743	0.584	0.584	0.000	0.000	0.000	0.000
633	A	659	GLN	0	-0.065	-0.037	17.625	-0.087	-0.087	0.000	0.000	0.000	0.000

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