FMO DATABASE

FMODB ID: 7649K

Calculation Name: 5TXE-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5TXE

Chain ID: A

ChEMBL ID:

UniProt ID: E8RUP8

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	649
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-15274902.443221
FMO2-HF: Nuclear repulsion	15020584.29381
FMO2-HF: Total energy	-254318.149411
FMO2-MP2: Total energy	-255067.177093

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:35:ALA)

Summations of interaction energy for fragment #1(A:35:ALA)

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
-3.035	2.126	0.977	-2.469	-3.667	-0.008

Interaction energy analysis for fragmet #1(A:35:ALA)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.035 / q_NPA : 0.018

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	37	PRO	0	0.062	0.035	3.787	-1.285	0.542	-0.020	-0.961	-0.845	0.006
4	A	38	VAL	0	0.044	0.010	6.639	0.284	0.284	0.000	0.000	0.000	0.000
5	A	39	THR	0	0.016	0.008	8.980	0.107	0.107	0.000	0.000	0.000	0.000
6	A	40	PRO	0	0.056	0.016	12.090	0.049	0.049	0.000	0.000	0.000	0.000
7	A	41	GLU	-1	-0.874	-0.949	14.208	-0.521	-0.521	0.000	0.000	0.000	0.000
8	A	42	VAL	0	-0.013	0.002	9.543	0.066	0.066	0.000	0.000	0.000	0.000
9	A	43	LEU	0	0.017	0.010	12.716	0.070	0.070	0.000	0.000	0.000	0.000
10	A	44	VAL	0	-0.037	-0.019	14.673	0.062	0.062	0.000	0.000	0.000	0.000
11	A	45	ARG	1	0.876	0.941	15.457	0.430	0.430	0.000	0.000	0.000	0.000
12	A	46	LEU	0	-0.038	0.002	12.131	0.027	0.027	0.000	0.000	0.000	0.000
13	A	47	ALA	0	0.004	-0.001	16.157	0.024	0.024	0.000	0.000	0.000	0.000
14	A	48	ASP	-1	-0.878	-0.956	18.936	-0.182	-0.182	0.000	0.000	0.000	0.000
15	A	49	ILE	0	-0.016	0.001	21.766	0.013	0.013	0.000	0.000	0.000	0.000
16	A	50	GLY	0	0.012	0.006	24.822	0.001	0.001	0.000	0.000	0.000	0.000
17	A	51	THR	0	-0.071	-0.029	26.991	-0.012	-0.012	0.000	0.000	0.000	0.000
18	A	52	MET	0	0.021	0.017	25.557	-0.001	-0.001	0.000	0.000	0.000	0.000
19	A	53	SER	0	-0.027	0.003	25.649	-0.007	-0.007	0.000	0.000	0.000	0.000
20	A	54	ALA	0	0.035	0.027	26.931	0.009	0.009	0.000	0.000	0.000	0.000
21	A	55	SER	0	-0.006	-0.024	28.101	-0.001	-0.001	0.000	0.000	0.000	0.000
22	A	56	GLU	-1	-0.695	-0.850	30.365	-0.061	-0.061	0.000	0.000	0.000	0.000
23	A	57	THR	0	-0.054	-0.025	32.241	0.002	0.002	0.000	0.000	0.000	0.000
24	A	58	THR	0	0.007	0.014	30.256	0.000	0.000	0.000	0.000	0.000	0.000
25	A	59	PRO	0	0.009	0.016	32.174	0.000	0.000	0.000	0.000	0.000	0.000
26	A	60	LEU	0	-0.017	-0.035	27.033	0.001	0.001	0.000	0.000	0.000	0.000
27	A	61	LEU	0	-0.041	-0.008	28.676	-0.003	-0.003	0.000	0.000	0.000	0.000
28	A	62	SER	0	0.013	0.010	31.519	0.003	0.003	0.000	0.000	0.000	0.000
29	A	63	LEU	0	-0.004	0.005	32.680	0.001	0.001	0.000	0.000	0.000	0.000
30	A	64	SER	0	-0.005	-0.002	35.420	-0.001	-0.001	0.000	0.000	0.000	0.000
31	A	65	PRO	0	0.031	0.010	37.837	0.001	0.001	0.000	0.000	0.000	0.000
32	A	66	ASP	-1	-0.834	-0.904	38.949	-0.003	-0.003	0.000	0.000	0.000	0.000
33	A	67	GLY	0	-0.005	-0.012	37.090	0.003	0.003	0.000	0.000	0.000	0.000
34	A	68	ARG	1	0.873	0.932	35.236	-0.004	-0.004	0.000	0.000	0.000	0.000
35	A	69	TYR	0	-0.002	0.026	32.488	0.003	0.003	0.000	0.000	0.000	0.000
36	A	70	VAL	0	-0.005	0.008	28.679	-0.001	-0.001	0.000	0.000	0.000	0.000
37	A	71	ALA	0	0.006	0.013	30.611	0.000	0.000	0.000	0.000	0.000	0.000
38	A	72	PHE	0	0.016	-0.015	24.533	-0.002	-0.002	0.000	0.000	0.000	0.000
39	A	73	GLN	0	0.041	0.026	28.292	0.004	0.004	0.000	0.000	0.000	0.000
40	A	74	VAL	0	-0.029	-0.014	22.091	-0.006	-0.006	0.000	0.000	0.000	0.000
41	A	75	ARG	1	0.902	0.960	23.138	0.182	0.182	0.000	0.000	0.000	0.000
42	A	76	GLN	0	-0.004	-0.017	17.440	0.012	0.012	0.000	0.000	0.000	0.000
43	A	77	ALA	0	0.001	0.012	21.063	0.015	0.015	0.000	0.000	0.000	0.000
44	A	78	ASP	-1	-0.810	-0.918	20.555	-0.243	-0.243	0.000	0.000	0.000	0.000
45	A	79	PRO	0	-0.033	-0.027	19.778	0.017	0.017	0.000	0.000	0.000	0.000
46	A	80	VAL	0	-0.041	-0.012	21.170	0.005	0.005	0.000	0.000	0.000	0.000
47	A	81	THR	0	-0.010	-0.003	23.883	0.014	0.014	0.000	0.000	0.000	0.000
48	A	82	ASN	0	-0.042	-0.024	25.640	0.001	0.001	0.000	0.000	0.000	0.000
49	A	83	LEU	0	0.048	0.026	26.264	0.013	0.013	0.000	0.000	0.000	0.000
50	A	84	ASN	0	-0.022	-0.016	25.171	-0.023	-0.023	0.000	0.000	0.000	0.000
51	A	85	VAL	0	0.036	0.031	24.645	0.012	0.012	0.000	0.000	0.000	0.000
52	A	86	PHE	0	-0.017	-0.018	25.582	-0.011	-0.011	0.000	0.000	0.000	0.000
53	A	87	ARG	1	0.916	0.954	21.397	0.103	0.103	0.000	0.000	0.000	0.000
54	A	88	MET	0	-0.028	0.008	28.190	-0.004	-0.004	0.000	0.000	0.000	0.000
55	A	89	VAL	0	-0.010	0.000	25.566	0.004	0.004	0.000	0.000	0.000	0.000
56	A	90	VAL	0	0.013	0.012	28.801	0.001	0.001	0.000	0.000	0.000	0.000
57	A	91	LYS	1	0.906	0.947	24.210	0.000	0.000	0.000	0.000	0.000	0.000
58	A	92	ALA	0	0.033	0.018	28.824	-0.001	-0.001	0.000	0.000	0.000	0.000
59	A	93	THR	0	0.004	-0.029	28.981	0.003	0.003	0.000	0.000	0.000	0.000
60	A	94	ASP	-1	-0.933	-0.939	29.743	0.022	0.022	0.000	0.000	0.000	0.000
61	A	95	GLY	0	-0.015	-0.008	26.457	0.005	0.005	0.000	0.000	0.000	0.000
62	A	96	ALA	0	-0.030	-0.008	26.051	0.005	0.005	0.000	0.000	0.000	0.000
63	A	97	THR	0	-0.016	-0.005	28.102	0.002	0.002	0.000	0.000	0.000	0.000
64	A	98	ASP	-1	-0.896	-0.941	23.955	0.021	0.021	0.000	0.000	0.000	0.000
65	A	99	ALA	0	-0.083	-0.051	24.626	-0.002	-0.002	0.000	0.000	0.000	0.000
66	A	100	ILE	0	0.023	0.023	26.412	0.002	0.002	0.000	0.000	0.000	0.000
67	A	101	ASP	-1	-0.831	-0.913	26.231	-0.070	-0.070	0.000	0.000	0.000	0.000
68	A	102	VAL	0	-0.029	-0.030	29.089	0.004	0.004	0.000	0.000	0.000	0.000
69	A	103	ASP	-1	-0.795	-0.874	31.555	-0.055	-0.055	0.000	0.000	0.000	0.000
70	A	104	VAL	0	-0.027	-0.012	28.556	-0.005	-0.005	0.000	0.000	0.000	0.000
71	A	105	GLY	0	-0.024	-0.011	30.433	0.004	0.004	0.000	0.000	0.000	0.000
72	A	106	GLY	0	0.017	0.014	32.045	0.001	0.001	0.000	0.000	0.000	0.000
73	A	107	GLU	-1	-0.861	-0.938	32.077	-0.088	-0.088	0.000	0.000	0.000	0.000
74	A	108	TYR	0	-0.105	-0.093	27.942	-0.003	-0.003	0.000	0.000	0.000	0.000
75	A	109	LEU	0	0.057	0.046	32.251	0.002	0.002	0.000	0.000	0.000	0.000
76	A	110	PHE	0	-0.013	-0.017	33.065	-0.003	-0.003	0.000	0.000	0.000	0.000
77	A	111	TRP	0	-0.031	-0.004	33.168	0.005	0.005	0.000	0.000	0.000	0.000
78	A	112	THR	0	-0.032	-0.016	36.526	-0.001	-0.001	0.000	0.000	0.000	0.000
79	A	113	ILE	0	0.029	0.005	40.021	0.002	0.002	0.000	0.000	0.000	0.000
80	A	114	PRO	0	0.042	0.034	42.765	-0.002	-0.002	0.000	0.000	0.000	0.000
81	A	115	SER	0	-0.041	-0.033	43.990	-0.003	-0.003	0.000	0.000	0.000	0.000
82	A	116	TRP	0	0.019	0.019	44.192	0.002	0.002	0.000	0.000	0.000	0.000
83	A	117	GLY	0	0.027	0.015	49.139	0.001	0.001	0.000	0.000	0.000	0.000
84	A	118	TYR	0	-0.032	-0.024	47.951	0.000	0.000	0.000	0.000	0.000	0.000
85	A	119	ALA	0	0.043	0.021	48.677	-0.001	-0.001	0.000	0.000	0.000	0.000
86	A	120	ARG	1	0.930	0.955	43.257	0.062	0.062	0.000	0.000	0.000	0.000
87	A	121	ASN	0	0.010	0.008	42.136	0.001	0.001	0.000	0.000	0.000	0.000
88	A	122	ALA	0	0.016	0.008	40.882	0.000	0.000	0.000	0.000	0.000	0.000
89	A	123	PRO	0	0.023	0.002	37.023	0.000	0.000	0.000	0.000	0.000	0.000
90	A	124	SER	0	0.024	0.023	34.486	-0.004	-0.004	0.000	0.000	0.000	0.000
91	A	125	GLY	0	0.067	0.036	32.916	-0.005	-0.005	0.000	0.000	0.000	0.000
92	A	126	ALA	0	-0.005	0.019	30.537	-0.008	-0.008	0.000	0.000	0.000	0.000
93	A	127	ASN	0	0.011	0.012	28.035	0.002	0.002	0.000	0.000	0.000	0.000
94	A	128	LEU	0	0.032	0.012	31.599	0.000	0.000	0.000	0.000	0.000	0.000
95	A	129	THR	0	-0.016	-0.009	31.250	-0.006	-0.006	0.000	0.000	0.000	0.000
96	A	130	ILE	0	-0.013	0.009	31.938	0.005	0.005	0.000	0.000	0.000	0.000
97	A	131	GLN	0	-0.025	-0.021	32.797	-0.001	-0.001	0.000	0.000	0.000	0.000
98	A	132	PRO	0	-0.009	0.003	33.238	0.002	0.002	0.000	0.000	0.000	0.000
99	A	133	ARG	1	0.785	0.878	36.265	0.044	0.044	0.000	0.000	0.000	0.000
100	A	134	TRP	0	0.032	0.010	34.392	0.001	0.001	0.000	0.000	0.000	0.000
101	A	135	SER	0	-0.012	0.010	40.259	0.000	0.000	0.000	0.000	0.000	0.000
102	A	136	PRO	0	0.011	-0.013	43.147	0.001	0.001	0.000	0.000	0.000	0.000
103	A	137	SER	0	-0.036	-0.014	45.197	0.001	0.001	0.000	0.000	0.000	0.000
104	A	138	GLY	0	-0.015	-0.009	41.034	0.002	0.002	0.000	0.000	0.000	0.000
105	A	139	THR	0	-0.031	-0.021	39.986	0.000	0.000	0.000	0.000	0.000	0.000
106	A	140	HIS	0	-0.013	-0.020	40.125	-0.001	-0.001	0.000	0.000	0.000	0.000
107	A	141	LEU	0	-0.017	0.007	34.513	0.000	0.000	0.000	0.000	0.000	0.000
108	A	142	ALA	0	0.037	0.015	39.023	0.000	0.000	0.000	0.000	0.000	0.000
109	A	143	TYR	0	-0.058	-0.065	35.570	0.001	0.001	0.000	0.000	0.000	0.000
110	A	144	LEU	0	0.000	0.007	37.989	0.001	0.001	0.000	0.000	0.000	0.000
111	A	145	ARG	1	0.831	0.887	34.781	0.060	0.060	0.000	0.000	0.000	0.000
112	A	146	GLN	0	-0.028	-0.003	36.340	0.005	0.005	0.000	0.000	0.000	0.000
113	A	147	ASP	-1	-0.780	-0.877	36.632	-0.071	-0.071	0.000	0.000	0.000	0.000
114	A	148	GLN	0	-0.009	-0.004	38.843	0.006	0.006	0.000	0.000	0.000	0.000
115	A	149	GLY	0	-0.034	-0.011	39.595	0.003	0.003	0.000	0.000	0.000	0.000
116	A	150	ARG	1	0.904	0.968	41.138	0.051	0.051	0.000	0.000	0.000	0.000
117	A	151	VAL	0	-0.045	-0.023	39.541	-0.001	-0.001	0.000	0.000	0.000	0.000
118	A	152	ARG	1	0.863	0.925	41.027	0.056	0.056	0.000	0.000	0.000	0.000
119	A	153	VAL	0	-0.006	-0.004	41.046	-0.002	-0.002	0.000	0.000	0.000	0.000
120	A	154	TRP	0	0.022	0.016	38.094	0.003	0.003	0.000	0.000	0.000	0.000
121	A	155	ARG	1	0.934	0.965	40.561	0.024	0.024	0.000	0.000	0.000	0.000
122	A	156	ALA	0	0.031	0.013	36.499	0.000	0.000	0.000	0.000	0.000	0.000
123	A	157	SER	0	-0.007	-0.008	38.587	0.002	0.002	0.000	0.000	0.000	0.000
124	A	158	VAL	0	-0.003	-0.011	35.880	-0.002	-0.002	0.000	0.000	0.000	0.000
125	A	159	LYS	1	0.927	0.956	34.814	0.001	0.001	0.000	0.000	0.000	0.000
126	A	160	GLY	0	0.024	0.022	33.919	0.002	0.002	0.000	0.000	0.000	0.000
127	A	161	GLU	-1	-0.940	-0.962	34.652	-0.015	-0.015	0.000	0.000	0.000	0.000
128	A	162	GLY	0	0.019	0.015	36.925	0.000	0.000	0.000	0.000	0.000	0.000
129	A	163	ALA	0	-0.029	-0.013	36.777	0.002	0.002	0.000	0.000	0.000	0.000
130	A	164	SER	0	-0.058	-0.020	38.682	0.000	0.000	0.000	0.000	0.000	0.000
131	A	165	PRO	0	0.026	0.021	41.330	0.001	0.001	0.000	0.000	0.000	0.000
132	A	166	VAL	0	-0.034	-0.037	42.957	0.002	0.002	0.000	0.000	0.000	0.000
133	A	167	ILE	0	-0.049	-0.017	45.295	0.002	0.002	0.000	0.000	0.000	0.000
134	A	168	GLU	-1	-0.867	-0.937	45.578	-0.046	-0.046	0.000	0.000	0.000	0.000
135	A	169	ASP	-1	-0.849	-0.935	47.608	-0.033	-0.033	0.000	0.000	0.000	0.000
136	A	170	ALA	0	-0.013	-0.015	48.995	-0.002	-0.002	0.000	0.000	0.000	0.000
137	A	171	TYR	0	-0.033	-0.006	48.628	-0.002	-0.002	0.000	0.000	0.000	0.000
138	A	172	ASP	-1	-0.816	-0.915	43.444	-0.059	-0.059	0.000	0.000	0.000	0.000
139	A	173	ILE	0	-0.086	-0.039	43.802	0.002	0.002	0.000	0.000	0.000	0.000
140	A	174	GLU	-1	-0.887	-0.951	43.007	-0.052	-0.052	0.000	0.000	0.000	0.000
141	A	175	ASP	-1	-0.827	-0.913	42.464	-0.045	-0.045	0.000	0.000	0.000	0.000
142	A	176	VAL	0	-0.031	-0.020	41.957	0.002	0.002	0.000	0.000	0.000	0.000
143	A	177	GLN	0	0.007	0.016	42.787	0.000	0.000	0.000	0.000	0.000	0.000
144	A	178	TRP	0	-0.025	-0.015	41.839	0.001	0.001	0.000	0.000	0.000	0.000
145	A	179	LEU	0	-0.070	-0.034	46.809	0.001	0.001	0.000	0.000	0.000	0.000
146	A	180	ASP	-1	-0.824	-0.916	50.028	-0.016	-0.016	0.000	0.000	0.000	0.000
147	A	181	ASP	-1	-0.791	-0.913	47.095	-0.015	-0.015	0.000	0.000	0.000	0.000
148	A	182	ASN	0	-0.084	-0.031	48.168	-0.001	-0.001	0.000	0.000	0.000	0.000
149	A	183	THR	0	0.010	0.007	50.164	-0.001	-0.001	0.000	0.000	0.000	0.000
150	A	184	LEU	0	-0.011	0.002	45.241	0.000	0.000	0.000	0.000	0.000	0.000
151	A	185	ILE	0	0.010	0.007	48.557	0.001	0.001	0.000	0.000	0.000	0.000
152	A	186	TYR	0	-0.021	-0.019	47.078	-0.001	-0.001	0.000	0.000	0.000	0.000
153	A	187	SER	0	0.001	0.001	46.739	0.001	0.001	0.000	0.000	0.000	0.000
154	A	188	GLY	0	0.074	0.034	47.385	-0.002	-0.002	0.000	0.000	0.000	0.000
155	A	189	ARG	1	0.843	0.906	46.294	0.052	0.052	0.000	0.000	0.000	0.000
156	A	190	PRO	0	0.059	0.042	51.010	-0.001	-0.001	0.000	0.000	0.000	0.000
157	A	191	GLY	0	0.070	0.028	53.365	0.000	0.000	0.000	0.000	0.000	0.000
158	A	192	PHE	0	-0.059	-0.028	47.960	0.000	0.000	0.000	0.000	0.000	0.000
159	A	193	VAL	0	0.040	0.011	50.482	-0.001	-0.001	0.000	0.000	0.000	0.000
160	A	194	GLU	-1	-0.943	-0.973	52.718	-0.034	-0.034	0.000	0.000	0.000	0.000
161	A	195	ALA	0	0.001	0.004	54.321	0.000	0.000	0.000	0.000	0.000	0.000
162	A	196	GLU	-1	-0.917	-0.971	49.111	-0.054	-0.054	0.000	0.000	0.000	0.000
163	A	197	ALA	0	-0.038	-0.012	53.937	0.000	0.000	0.000	0.000	0.000	0.000
164	A	198	GLU	-1	-0.867	-0.936	56.702	-0.033	-0.033	0.000	0.000	0.000	0.000
165	A	199	ILE	0	0.013	0.010	54.004	0.000	0.000	0.000	0.000	0.000	0.000
166	A	200	GLU	-1	-0.915	-0.951	55.229	-0.046	-0.046	0.000	0.000	0.000	0.000
167	A	201	ARG	1	0.804	0.901	57.273	0.036	0.036	0.000	0.000	0.000	0.000
168	A	202	GLU	-1	-0.947	-0.994	60.194	-0.037	-0.037	0.000	0.000	0.000	0.000
169	A	203	GLY	0	0.028	0.026	58.916	0.000	0.000	0.000	0.000	0.000	0.000
170	A	204	ARG	1	0.905	0.947	59.895	0.036	0.036	0.000	0.000	0.000	0.000
171	A	205	ARG	1	0.892	0.946	62.746	0.034	0.034	0.000	0.000	0.000	0.000
172	A	206	GLY	0	-0.006	0.027	61.180	0.000	0.000	0.000	0.000	0.000	0.000
173	A	207	TRP	0	-0.035	-0.027	54.812	0.000	0.000	0.000	0.000	0.000	0.000
174	A	208	VAL	0	0.007	-0.005	60.069	-0.001	-0.001	0.000	0.000	0.000	0.000
175	A	209	TYR	0	-0.006	-0.005	52.616	-0.001	-0.001	0.000	0.000	0.000	0.000
176	A	210	ASP	-1	-0.750	-0.875	57.193	-0.042	-0.042	0.000	0.000	0.000	0.000
177	A	211	GLU	-1	-0.959	-0.985	55.312	-0.043	-0.043	0.000	0.000	0.000	0.000
178	A	212	ARG	1	0.887	0.935	53.911	0.040	0.040	0.000	0.000	0.000	0.000
179	A	213	PHE	0	-0.010	0.003	51.815	-0.002	-0.002	0.000	0.000	0.000	0.000
180	A	214	HIS	0	-0.014	0.005	43.543	0.000	0.000	0.000	0.000	0.000	0.000
181	A	215	PRO	0	0.023	-0.005	47.434	-0.002	-0.002	0.000	0.000	0.000	0.000
182	A	216	LEU	0	-0.078	-0.021	41.344	-0.002	-0.002	0.000	0.000	0.000	0.000
183	A	217	THR	0	-0.013	-0.027	41.829	-0.002	-0.002	0.000	0.000	0.000	0.000
184	A	218	GLY	0	0.021	0.024	44.083	-0.001	-0.001	0.000	0.000	0.000	0.000
185	A	219	ALA	0	-0.046	-0.021	47.038	0.002	0.002	0.000	0.000	0.000	0.000
186	A	220	ARG	1	0.899	0.945	49.943	0.054	0.054	0.000	0.000	0.000	0.000
187	A	221	PRO	0	-0.002	0.020	51.253	-0.001	-0.001	0.000	0.000	0.000	0.000
188	A	222	ARG	1	0.884	0.951	44.805	0.064	0.064	0.000	0.000	0.000	0.000
189	A	223	VAL	0	0.033	0.022	50.938	0.002	0.002	0.000	0.000	0.000	0.000
190	A	224	LEU	0	-0.033	-0.024	51.492	-0.002	-0.002	0.000	0.000	0.000	0.000
191	A	225	GLU	-1	-0.858	-0.921	50.558	-0.043	-0.043	0.000	0.000	0.000	0.000
192	A	226	PRO	0	-0.065	-0.024	53.966	0.001	0.001	0.000	0.000	0.000	0.000
193	A	227	ILE	0	0.022	-0.011	52.276	0.001	0.001	0.000	0.000	0.000	0.000
194	A	228	SER	0	-0.028	-0.026	53.006	-0.001	-0.001	0.000	0.000	0.000	0.000
195	A	229	ILE	0	-0.026	-0.006	48.816	-0.001	-0.001	0.000	0.000	0.000	0.000
196	A	230	VAL	0	-0.016	0.002	52.326	0.002	0.002	0.000	0.000	0.000	0.000
197	A	231	TYR	0	0.038	0.014	50.142	-0.001	-0.001	0.000	0.000	0.000	0.000
198	A	232	GLN	0	-0.026	-0.011	52.238	0.001	0.001	0.000	0.000	0.000	0.000
199	A	233	VAL	0	-0.007	-0.008	52.084	-0.001	-0.001	0.000	0.000	0.000	0.000
200	A	234	LEU	0	0.001	0.000	49.638	0.000	0.000	0.000	0.000	0.000	0.000
201	A	235	ASP	-1	-0.830	-0.917	51.821	-0.018	-0.018	0.000	0.000	0.000	0.000
202	A	236	LEU	0	-0.012	-0.035	47.096	0.000	0.000	0.000	0.000	0.000	0.000
203	A	237	LYS	1	0.921	0.969	51.328	0.014	0.014	0.000	0.000	0.000	0.000
204	A	238	THR	0	-0.027	0.003	53.907	0.000	0.000	0.000	0.000	0.000	0.000
205	A	239	GLY	0	-0.008	0.012	53.664	0.000	0.000	0.000	0.000	0.000	0.000
206	A	240	THR	0	-0.052	-0.026	54.711	-0.001	-0.001	0.000	0.000	0.000	0.000
207	A	241	ARG	1	0.966	0.975	50.778	0.031	0.031	0.000	0.000	0.000	0.000
208	A	242	ARG	1	0.800	0.873	56.520	0.021	0.021	0.000	0.000	0.000	0.000
209	A	243	ALA	0	0.029	0.011	56.890	-0.001	-0.001	0.000	0.000	0.000	0.000
210	A	244	ALA	0	-0.004	0.002	54.762	0.001	0.001	0.000	0.000	0.000	0.000
211	A	245	THR	0	0.016	-0.003	56.810	0.000	0.000	0.000	0.000	0.000	0.000
212	A	246	PRO	0	0.046	-0.005	56.940	-0.001	-0.001	0.000	0.000	0.000	0.000
213	A	247	THR	0	0.038	0.023	56.320	-0.001	-0.001	0.000	0.000	0.000	0.000
214	A	248	GLU	-1	-0.778	-0.852	53.781	-0.021	-0.021	0.000	0.000	0.000	0.000
215	A	249	VAL	0	0.009	0.005	52.278	-0.001	-0.001	0.000	0.000	0.000	0.000
216	A	250	ALA	0	-0.009	0.009	51.683	-0.002	-0.002	0.000	0.000	0.000	0.000
217	A	251	ARG	1	0.922	0.963	49.285	0.020	0.020	0.000	0.000	0.000	0.000
218	A	252	LEU	0	-0.059	-0.015	45.806	-0.001	-0.001	0.000	0.000	0.000	0.000
219	A	253	ARG	1	0.896	0.931	47.053	0.032	0.032	0.000	0.000	0.000	0.000
220	A	254	GLU	-1	-0.968	-0.972	48.013	-0.025	-0.025	0.000	0.000	0.000	0.000
221	A	255	LYS	1	0.965	0.983	40.514	0.046	0.046	0.000	0.000	0.000	0.000
222	A	256	PRO	0	-0.003	-0.007	42.576	0.001	0.001	0.000	0.000	0.000	0.000
223	A	257	ASP	-1	-0.835	-0.921	43.110	-0.035	-0.035	0.000	0.000	0.000	0.000
224	A	258	PRO	0	-0.043	-0.021	38.999	0.002	0.002	0.000	0.000	0.000	0.000
225	A	259	LEU	0	-0.001	-0.011	40.141	0.001	0.001	0.000	0.000	0.000	0.000
226	A	260	ARG	1	0.977	0.979	42.915	0.022	0.022	0.000	0.000	0.000	0.000
227	A	261	ALA	0	-0.023	-0.001	43.822	0.000	0.000	0.000	0.000	0.000	0.000
228	A	262	MET	0	-0.029	-0.017	45.886	0.001	0.001	0.000	0.000	0.000	0.000
229	A	263	VAL	0	0.041	0.032	46.252	0.000	0.000	0.000	0.000	0.000	0.000
230	A	264	GLY	0	0.020	0.023	48.957	0.001	0.001	0.000	0.000	0.000	0.000
231	A	265	ARG	1	0.931	0.946	52.474	0.006	0.006	0.000	0.000	0.000	0.000
232	A	266	THR	0	-0.021	-0.001	50.890	-0.001	-0.001	0.000	0.000	0.000	0.000
233	A	267	THR	0	-0.008	0.009	50.516	-0.001	-0.001	0.000	0.000	0.000	0.000
234	A	268	PHE	0	0.011	-0.010	46.524	0.000	0.000	0.000	0.000	0.000	0.000
235	A	269	SER	0	-0.006	-0.006	46.899	-0.001	-0.001	0.000	0.000	0.000	0.000
236	A	270	VAL	0	0.061	0.033	43.453	0.001	0.001	0.000	0.000	0.000	0.000
237	A	271	SER	0	-0.005	-0.002	46.850	-0.001	-0.001	0.000	0.000	0.000	0.000
238	A	272	ARG	1	0.948	0.967	44.469	0.036	0.036	0.000	0.000	0.000	0.000
239	A	273	THR	0	-0.019	-0.014	50.003	0.001	0.001	0.000	0.000	0.000	0.000
240	A	274	ASP	-1	-0.810	-0.910	52.185	-0.026	-0.026	0.000	0.000	0.000	0.000
241	A	275	PRO	0	-0.028	-0.015	51.811	-0.002	-0.002	0.000	0.000	0.000	0.000
242	A	276	GLN	0	0.007	-0.002	51.519	-0.001	-0.001	0.000	0.000	0.000	0.000
243	A	277	ASN	0	0.014	0.012	49.440	-0.003	-0.003	0.000	0.000	0.000	0.000
244	A	278	ILE	0	0.019	-0.004	45.586	0.001	0.001	0.000	0.000	0.000	0.000
245	A	279	ASN	0	-0.034	-0.015	44.751	-0.003	-0.003	0.000	0.000	0.000	0.000
246	A	280	ALA	0	-0.082	-0.021	45.421	0.001	0.001	0.000	0.000	0.000	0.000
247	A	281	PRO	0	0.026	0.016	44.006	-0.001	-0.001	0.000	0.000	0.000	0.000
248	A	282	THR	0	-0.041	-0.017	43.224	0.002	0.002	0.000	0.000	0.000	0.000
249	A	283	THR	0	-0.029	-0.017	44.609	0.000	0.000	0.000	0.000	0.000	0.000
250	A	284	LEU	0	0.033	0.019	44.275	0.000	0.000	0.000	0.000	0.000	0.000
251	A	285	VAL	0	-0.058	-0.028	46.471	0.001	0.001	0.000	0.000	0.000	0.000
252	A	286	ALA	0	0.048	0.020	49.536	-0.001	-0.001	0.000	0.000	0.000	0.000
253	A	287	ARG	1	0.995	1.013	51.609	0.015	0.015	0.000	0.000	0.000	0.000
254	A	288	ARG	1	1.005	1.006	54.392	0.005	0.005	0.000	0.000	0.000	0.000
255	A	289	GLY	0	-0.031	-0.025	56.466	0.000	0.000	0.000	0.000	0.000	0.000
256	A	290	GLU	-1	-0.952	-0.984	57.831	-0.013	-0.013	0.000	0.000	0.000	0.000
257	A	291	GLY	0	-0.048	-0.012	59.765	0.000	0.000	0.000	0.000	0.000	0.000
258	A	292	GLU	-1	-0.901	-0.958	59.135	-0.012	-0.012	0.000	0.000	0.000	0.000
259	A	293	PRO	0	-0.094	-0.049	54.931	0.000	0.000	0.000	0.000	0.000	0.000
260	A	294	VAL	0	0.055	0.031	53.327	0.000	0.000	0.000	0.000	0.000	0.000
261	A	295	ARG	1	0.874	0.937	50.330	0.019	0.019	0.000	0.000	0.000	0.000
262	A	296	CYS	0	-0.118	-0.032	40.246	0.000	0.000	0.000	0.000	0.000	0.000
263	A	297	ASP	-1	-0.900	-0.969	48.832	-0.011	-0.011	0.000	0.000	0.000	0.000
264	A	298	GLU	-1	-0.861	-0.929	44.432	-0.008	-0.008	0.000	0.000	0.000	0.000
265	A	299	GLU	-1	-0.839	-0.929	40.103	-0.025	-0.025	0.000	0.000	0.000	0.000
266	A	300	ALA	0	0.030	0.009	39.862	-0.002	-0.002	0.000	0.000	0.000	0.000
267	A	302	GLN	0	0.009	-0.004	41.752	-0.003	-0.003	0.000	0.000	0.000	0.000
268	A	303	ASN	0	-0.023	-0.018	39.389	-0.002	-0.002	0.000	0.000	0.000	0.000
269	A	304	ILE	0	-0.012	0.013	38.535	-0.003	-0.003	0.000	0.000	0.000	0.000
270	A	305	THR	0	-0.026	-0.033	34.287	0.000	0.000	0.000	0.000	0.000	0.000
271	A	306	ARG	1	0.891	0.949	35.330	0.032	0.032	0.000	0.000	0.000	0.000
272	A	307	MET	0	-0.022	0.015	37.685	0.003	0.003	0.000	0.000	0.000	0.000
273	A	308	TRP	0	-0.019	-0.012	33.983	0.000	0.000	0.000	0.000	0.000	0.000
274	A	309	GLY	0	0.036	0.023	40.459	0.002	0.002	0.000	0.000	0.000	0.000
275	A	310	ASP	-1	-0.892	-0.966	41.562	-0.002	-0.002	0.000	0.000	0.000	0.000
276	A	311	GLU	-1	-0.827	-0.943	43.737	-0.006	-0.006	0.000	0.000	0.000	0.000
277	A	312	THR	0	-0.059	-0.014	44.644	0.001	0.001	0.000	0.000	0.000	0.000
278	A	313	ALA	0	-0.064	-0.030	42.833	0.002	0.002	0.000	0.000	0.000	0.000
279	A	314	ASN	0	0.012	0.015	44.879	-0.001	-0.001	0.000	0.000	0.000	0.000
280	A	315	VAL	0	-0.054	-0.026	41.340	0.001	0.001	0.000	0.000	0.000	0.000
281	A	316	LEU	0	-0.002	0.006	42.157	-0.001	-0.001	0.000	0.000	0.000	0.000
282	A	317	TYR	0	-0.036	-0.028	37.137	0.003	0.003	0.000	0.000	0.000	0.000
283	A	318	PHE	0	-0.007	-0.014	37.736	-0.002	-0.002	0.000	0.000	0.000	0.000
284	A	319	LEU	0	0.034	0.025	31.580	0.002	0.002	0.000	0.000	0.000	0.000
285	A	320	ARG	1	0.831	0.915	33.925	0.028	0.028	0.000	0.000	0.000	0.000
286	A	321	ARG	1	0.833	0.905	30.974	0.067	0.067	0.000	0.000	0.000	0.000
287	A	322	GLU	-1	-0.772	-0.856	32.190	-0.020	-0.020	0.000	0.000	0.000	0.000
288	A	323	GLY	0	0.063	0.037	31.720	-0.004	-0.004	0.000	0.000	0.000	0.000
289	A	324	TRP	0	-0.002	0.004	30.842	0.001	0.001	0.000	0.000	0.000	0.000
290	A	325	ALA	0	0.017	0.009	31.285	-0.006	-0.006	0.000	0.000	0.000	0.000
291	A	326	SER	0	-0.092	-0.036	32.101	-0.005	-0.005	0.000	0.000	0.000	0.000
292	A	327	ASN	0	-0.004	-0.005	27.052	-0.006	-0.006	0.000	0.000	0.000	0.000
293	A	328	GLU	-1	-0.904	-0.938	26.818	-0.041	-0.041	0.000	0.000	0.000	0.000
294	A	329	MET	0	-0.060	-0.016	27.640	-0.001	-0.001	0.000	0.000	0.000	0.000
295	A	330	ALA	0	0.000	-0.002	29.290	0.004	0.004	0.000	0.000	0.000	0.000
296	A	331	LEU	0	-0.022	-0.011	31.623	-0.003	-0.003	0.000	0.000	0.000	0.000
297	A	332	TYR	0	-0.039	-0.057	33.426	0.006	0.006	0.000	0.000	0.000	0.000
298	A	333	ARG	1	0.938	0.968	36.930	-0.006	-0.006	0.000	0.000	0.000	0.000
299	A	334	MET	0	0.006	0.016	39.233	0.001	0.001	0.000	0.000	0.000	0.000
300	A	335	PRO	0	-0.010	-0.006	42.936	-0.001	-0.001	0.000	0.000	0.000	0.000
301	A	336	ALA	0	0.006	-0.006	45.805	-0.001	-0.001	0.000	0.000	0.000	0.000
302	A	337	ASP	-1	-0.918	-0.945	48.011	0.000	0.000	0.000	0.000	0.000	0.000
303	A	338	ALA	0	-0.054	-0.023	49.326	0.000	0.000	0.000	0.000	0.000	0.000
304	A	339	LEU	0	-0.017	-0.030	47.648	-0.001	-0.001	0.000	0.000	0.000	0.000
305	A	340	LYS	1	0.911	0.951	45.809	0.003	0.003	0.000	0.000	0.000	0.000
306	A	341	PRO	0	-0.018	-0.011	40.879	0.002	0.002	0.000	0.000	0.000	0.000
307	A	342	VAL	0	0.041	0.025	38.010	0.000	0.000	0.000	0.000	0.000	0.000
308	A	343	ARG	1	0.879	0.944	32.647	0.010	0.010	0.000	0.000	0.000	0.000
309	A	344	ILE	0	-0.029	-0.026	33.131	0.003	0.003	0.000	0.000	0.000	0.000
310	A	345	TRP	0	0.027	0.004	24.820	0.002	0.002	0.000	0.000	0.000	0.000
311	A	346	HIS	0	-0.069	-0.049	28.476	0.003	0.003	0.000	0.000	0.000	0.000
312	A	347	ALA	0	0.024	0.038	23.520	0.006	0.006	0.000	0.000	0.000	0.000
313	A	348	THR	0	0.020	0.018	21.665	-0.005	-0.005	0.000	0.000	0.000	0.000
314	A	349	GLY	0	0.019	0.008	22.751	0.001	0.001	0.000	0.000	0.000	0.000
315	A	350	LEU	0	-0.080	-0.038	23.346	0.008	0.008	0.000	0.000	0.000	0.000
316	A	351	LEU	0	0.011	-0.005	24.720	0.000	0.000	0.000	0.000	0.000	0.000
317	A	352	GLN	0	-0.059	-0.061	24.830	0.003	0.003	0.000	0.000	0.000	0.000
318	A	353	GLY	0	0.053	0.021	28.833	0.001	0.001	0.000	0.000	0.000	0.000
319	A	354	CYS	0	-0.113	-0.038	27.043	0.002	0.002	0.000	0.000	0.000	0.000
320	A	355	GLU	-1	-0.829	-0.915	31.926	-0.032	-0.032	0.000	0.000	0.000	0.000
321	A	356	ARG	1	0.852	0.923	33.736	0.011	0.011	0.000	0.000	0.000	0.000
322	A	357	GLN	0	0.080	0.064	34.510	0.001	0.001	0.000	0.000	0.000	0.000
323	A	358	ALA	0	0.006	-0.008	36.225	0.003	0.003	0.000	0.000	0.000	0.000
324	A	359	LYS	1	0.979	0.988	36.931	-0.012	-0.012	0.000	0.000	0.000	0.000
325	A	360	ARG	1	0.844	0.884	29.486	-0.006	-0.006	0.000	0.000	0.000	0.000
326	A	361	LEU	0	0.000	0.013	31.028	-0.002	-0.002	0.000	0.000	0.000	0.000
327	A	362	ILE	0	0.005	0.008	28.499	0.003	0.003	0.000	0.000	0.000	0.000
328	A	364	ALA	0	0.075	0.044	24.844	0.001	0.001	0.000	0.000	0.000	0.000
329	A	365	GLN	0	0.032	0.017	19.812	0.009	0.009	0.000	0.000	0.000	0.000
330	A	366	GLU	-1	-0.769	-0.856	19.717	-0.166	-0.166	0.000	0.000	0.000	0.000
331	A	367	SER	0	0.024	-0.015	18.113	0.013	0.013	0.000	0.000	0.000	0.000
332	A	368	ALA	0	0.088	0.067	16.944	-0.021	-0.021	0.000	0.000	0.000	0.000
333	A	369	LEU	0	0.010	-0.007	11.155	-0.036	-0.036	0.000	0.000	0.000	0.000
334	A	370	GLN	0	-0.095	-0.041	12.834	-0.006	-0.006	0.000	0.000	0.000	0.000
335	A	371	PRO	0	0.054	0.017	13.897	0.020	0.020	0.000	0.000	0.000	0.000
336	A	372	ARG	1	0.787	0.885	16.932	0.161	0.161	0.000	0.000	0.000	0.000
337	A	373	ARG	1	0.893	0.960	17.456	0.057	0.057	0.000	0.000	0.000	0.000
338	A	374	LEU	0	0.009	0.000	20.669	0.005	0.005	0.000	0.000	0.000	0.000
339	A	375	VAL	0	-0.039	-0.016	21.646	0.008	0.008	0.000	0.000	0.000	0.000
340	A	376	THR	0	-0.027	-0.013	24.222	0.001	0.001	0.000	0.000	0.000	0.000
341	A	377	LEU	0	0.044	0.020	26.690	0.004	0.004	0.000	0.000	0.000	0.000
342	A	378	ASN	0	0.011	-0.004	28.922	-0.003	-0.003	0.000	0.000	0.000	0.000
343	A	379	LEU	0	0.017	0.008	31.468	0.000	0.000	0.000	0.000	0.000	0.000
344	A	380	THR	0	-0.092	-0.048	34.458	-0.001	-0.001	0.000	0.000	0.000	0.000
345	A	381	SER	0	0.000	-0.021	30.833	-0.002	-0.002	0.000	0.000	0.000	0.000
346	A	382	GLY	0	0.054	0.041	31.048	0.001	0.001	0.000	0.000	0.000	0.000
347	A	383	GLN	0	-0.025	-0.007	24.808	-0.004	-0.004	0.000	0.000	0.000	0.000
348	A	384	MET	0	0.003	0.001	21.331	-0.006	-0.006	0.000	0.000	0.000	0.000
349	A	385	SER	0	-0.015	-0.008	22.744	0.012	0.012	0.000	0.000	0.000	0.000
350	A	386	PRO	0	-0.018	-0.009	18.975	-0.012	-0.012	0.000	0.000	0.000	0.000
351	A	387	LEU	0	-0.036	0.002	21.294	0.010	0.010	0.000	0.000	0.000	0.000
352	A	388	TYR	0	0.044	-0.011	21.373	0.002	0.002	0.000	0.000	0.000	0.000
353	A	389	ASP	-1	-0.795	-0.905	15.514	-0.154	-0.154	0.000	0.000	0.000	0.000
354	A	390	PRO	0	-0.061	-0.003	17.823	0.008	0.008	0.000	0.000	0.000	0.000
355	A	391	ASN	0	-0.017	-0.010	13.613	-0.042	-0.042	0.000	0.000	0.000	0.000
356	A	392	PRO	0	-0.010	-0.006	10.266	0.042	0.042	0.000	0.000	0.000	0.000
357	A	393	ASP	-1	-0.824	-0.925	9.666	-0.065	-0.065	0.000	0.000	0.000	0.000
358	A	394	LEU	0	0.020	0.001	8.011	-0.071	-0.071	0.000	0.000	0.000	0.000
359	A	395	SER	0	-0.030	-0.008	6.328	-0.220	-0.220	0.000	0.000	0.000	0.000
360	A	396	ARG	1	0.905	0.952	4.463	0.049	0.270	-0.001	-0.029	-0.191	0.000
361	A	397	TYR	0	-0.038	-0.012	2.826	-2.582	-0.817	0.403	-0.999	-1.169	-0.012
362	A	398	ARG	1	0.929	0.963	2.502	1.088	2.353	0.574	-0.472	-1.366	-0.002
363	A	399	LEU	0	-0.018	-0.016	3.752	-0.088	-0.005	0.021	-0.008	-0.096	0.000
364	A	400	PRO	0	0.007	0.009	7.371	0.106	0.106	0.000	0.000	0.000	0.000
365	A	401	LYS	1	0.963	1.001	10.275	0.170	0.170	0.000	0.000	0.000	0.000
366	A	402	VAL	0	0.006	-0.008	12.570	-0.018	-0.018	0.000	0.000	0.000	0.000
367	A	403	GLU	-1	-0.891	-0.930	15.792	-0.065	-0.065	0.000	0.000	0.000	0.000
368	A	404	ARG	1	0.799	0.895	19.178	0.097	0.097	0.000	0.000	0.000	0.000
369	A	405	LEU	0	0.008	0.014	22.475	0.012	0.012	0.000	0.000	0.000	0.000
370	A	406	THR	0	-0.020	-0.033	25.309	0.000	0.000	0.000	0.000	0.000	0.000
371	A	407	LEU	0	0.031	0.027	28.939	0.003	0.003	0.000	0.000	0.000	0.000
372	A	408	ARG	1	0.894	0.946	32.143	0.041	0.041	0.000	0.000	0.000	0.000
373	A	409	ASN	0	0.021	0.018	35.454	0.004	0.004	0.000	0.000	0.000	0.000
374	A	410	ARG	1	0.898	0.946	36.759	0.073	0.073	0.000	0.000	0.000	0.000
375	A	411	ASN	0	-0.049	-0.019	39.823	0.000	0.000	0.000	0.000	0.000	0.000
376	A	412	GLY	0	-0.007	-0.005	40.417	0.002	0.002	0.000	0.000	0.000	0.000
377	A	413	ILE	0	-0.043	-0.013	36.548	0.003	0.003	0.000	0.000	0.000	0.000
378	A	414	GLU	-1	-0.887	-0.934	34.378	-0.045	-0.045	0.000	0.000	0.000	0.000
379	A	415	VAL	0	0.014	0.003	30.086	-0.003	-0.003	0.000	0.000	0.000	0.000
380	A	416	PHE	0	0.011	-0.007	25.283	0.005	0.005	0.000	0.000	0.000	0.000
381	A	417	SER	0	-0.024	-0.029	25.234	-0.006	-0.006	0.000	0.000	0.000	0.000
382	A	418	ASP	-1	-0.778	-0.858	19.901	-0.135	-0.135	0.000	0.000	0.000	0.000
383	A	419	LEU	0	0.023	0.026	18.969	-0.013	-0.013	0.000	0.000	0.000	0.000
384	A	420	VAL	0	-0.026	-0.020	14.372	-0.003	-0.003	0.000	0.000	0.000	0.000
385	A	421	LEU	0	-0.021	-0.015	14.672	0.004	0.004	0.000	0.000	0.000	0.000
386	A	422	PRO	0	0.061	0.023	12.156	-0.047	-0.047	0.000	0.000	0.000	0.000
387	A	423	PRO	0	0.015	-0.006	6.993	0.084	0.084	0.000	0.000	0.000	0.000
388	A	424	ASP	-1	-1.002	-0.996	9.068	-0.426	-0.426	0.000	0.000	0.000	0.000
389	A	425	TYR	0	-0.001	0.001	10.680	0.089	0.089	0.000	0.000	0.000	0.000
390	A	426	GLN	0	-0.001	0.008	13.400	0.083	0.083	0.000	0.000	0.000	0.000
391	A	427	LEU	0	0.016	0.000	16.507	-0.014	-0.014	0.000	0.000	0.000	0.000
392	A	428	GLY	0	0.010	0.010	19.693	0.013	0.013	0.000	0.000	0.000	0.000
393	A	429	THR	0	-0.059	-0.023	18.424	0.001	0.001	0.000	0.000	0.000	0.000
394	A	430	ARG	1	0.869	0.929	21.238	0.095	0.095	0.000	0.000	0.000	0.000
395	A	431	LEU	0	-0.048	-0.026	17.386	-0.008	-0.008	0.000	0.000	0.000	0.000
396	A	432	PRO	0	0.008	0.029	20.544	0.020	0.020	0.000	0.000	0.000	0.000
397	A	433	LEU	0	0.012	0.001	21.324	-0.022	-0.022	0.000	0.000	0.000	0.000
398	A	434	VAL	0	0.011	0.012	21.361	0.011	0.011	0.000	0.000	0.000	0.000
399	A	435	ILE	0	-0.003	0.001	22.540	-0.009	-0.009	0.000	0.000	0.000	0.000
400	A	436	VAL	0	0.018	0.026	21.451	0.001	0.001	0.000	0.000	0.000	0.000
401	A	437	GLN	0	-0.028	-0.006	24.480	0.019	0.019	0.000	0.000	0.000	0.000
402	A	438	TYR	0	0.005	-0.010	26.705	-0.010	-0.010	0.000	0.000	0.000	0.000
403	A	439	SER	0	-0.061	-0.036	26.773	0.013	0.013	0.000	0.000	0.000	0.000
404	A	440	SER	0	0.014	0.016	22.426	-0.021	-0.021	0.000	0.000	0.000	0.000
405	A	441	ARG	1	0.849	0.905	23.436	0.086	0.086	0.000	0.000	0.000	0.000
406	A	442	GLY	0	-0.003	0.004	21.956	0.012	0.012	0.000	0.000	0.000	0.000
407	A	443	PHE	0	-0.042	-0.030	13.677	-0.008	-0.008	0.000	0.000	0.000	0.000
408	A	444	LEU	0	-0.013	-0.008	16.011	0.006	0.006	0.000	0.000	0.000	0.000
409	A	445	ARG	1	0.893	0.966	16.204	0.224	0.224	0.000	0.000	0.000	0.000
410	A	446	GLY	0	0.042	0.005	18.233	-0.031	-0.031	0.000	0.000	0.000	0.000
411	A	447	GLY	0	0.041	0.021	21.030	0.014	0.014	0.000	0.000	0.000	0.000
412	A	448	THR	0	-0.007	-0.016	23.597	-0.001	-0.001	0.000	0.000	0.000	0.000
413	A	449	GLY	0	0.016	0.000	26.988	-0.002	-0.002	0.000	0.000	0.000	0.000
414	A	450	ASP	-1	-0.882	-0.902	21.384	-0.279	-0.279	0.000	0.000	0.000	0.000
415	A	451	GLU	-1	-0.741	-0.864	23.820	-0.200	-0.200	0.000	0.000	0.000	0.000
416	A	452	ASN	0	-0.038	-0.040	22.447	-0.014	-0.014	0.000	0.000	0.000	0.000
417	A	453	PRO	0	0.026	0.030	17.161	0.007	0.007	0.000	0.000	0.000	0.000
418	A	454	ILE	0	0.032	0.013	16.357	-0.037	-0.037	0.000	0.000	0.000	0.000
419	A	455	LEU	0	0.032	0.009	11.372	-0.031	-0.031	0.000	0.000	0.000	0.000
420	A	456	PRO	0	0.007	0.000	12.869	-0.069	-0.069	0.000	0.000	0.000	0.000
421	A	457	LEU	0	0.018	0.015	13.994	-0.024	-0.024	0.000	0.000	0.000	0.000
422	A	458	ALA	0	0.031	0.017	13.104	0.003	0.003	0.000	0.000	0.000	0.000
423	A	459	THR	0	-0.066	-0.042	9.579	-0.120	-0.120	0.000	0.000	0.000	0.000
424	A	460	ALA	0	-0.076	-0.028	11.597	-0.052	-0.052	0.000	0.000	0.000	0.000
425	A	461	GLY	0	0.026	0.015	14.239	0.057	0.057	0.000	0.000	0.000	0.000
426	A	462	PHE	0	-0.039	-0.024	15.710	0.065	0.065	0.000	0.000	0.000	0.000
427	A	463	ALA	0	0.028	0.021	16.637	-0.032	-0.032	0.000	0.000	0.000	0.000
428	A	464	VAL	0	-0.018	-0.010	17.431	0.009	0.009	0.000	0.000	0.000	0.000
429	A	465	LEU	0	0.001	0.006	19.727	0.009	0.009	0.000	0.000	0.000	0.000
430	A	466	SER	0	-0.019	-0.024	20.699	-0.005	-0.005	0.000	0.000	0.000	0.000
431	A	467	PHE	0	0.030	-0.002	22.687	0.015	0.015	0.000	0.000	0.000	0.000
432	A	468	HIS	0	0.008	-0.003	26.425	-0.010	-0.010	0.000	0.000	0.000	0.000
433	A	469	SER	0	-0.004	-0.005	28.358	0.007	0.007	0.000	0.000	0.000	0.000
434	A	470	PRO	0	-0.010	0.006	31.848	0.003	0.003	0.000	0.000	0.000	0.000
435	A	471	ARG	1	0.909	0.943	34.307	0.051	0.051	0.000	0.000	0.000	0.000
436	A	472	SER	0	0.029	0.005	37.567	0.001	0.001	0.000	0.000	0.000	0.000
437	A	473	GLU	-1	-0.898	-0.945	40.647	-0.048	-0.048	0.000	0.000	0.000	0.000
438	A	474	ALA	0	-0.003	0.012	43.726	0.003	0.003	0.000	0.000	0.000	0.000
439	A	475	SER	0	-0.026	-0.041	41.484	0.002	0.002	0.000	0.000	0.000	0.000
440	A	476	TYR	0	-0.033	-0.022	39.626	0.001	0.001	0.000	0.000	0.000	0.000
441	A	477	GLN	0	-0.005	0.005	45.215	0.002	0.002	0.000	0.000	0.000	0.000
442	A	478	ARG	1	0.876	0.950	48.401	0.028	0.028	0.000	0.000	0.000	0.000
443	A	479	PHE	0	0.045	0.017	48.155	0.000	0.000	0.000	0.000	0.000	0.000
444	A	480	THR	0	-0.018	-0.012	50.346	0.000	0.000	0.000	0.000	0.000	0.000
445	A	481	SER	0	0.027	0.013	49.813	-0.001	-0.001	0.000	0.000	0.000	0.000
446	A	482	PRO	0	0.066	0.032	44.777	0.000	0.000	0.000	0.000	0.000	0.000
447	A	483	ILE	0	0.007	0.013	46.144	-0.002	-0.002	0.000	0.000	0.000	0.000
448	A	484	ALA	0	0.019	-0.008	48.329	-0.001	-0.001	0.000	0.000	0.000	0.000
449	A	485	GLN	0	-0.008	0.004	42.657	0.003	0.003	0.000	0.000	0.000	0.000
450	A	486	SER	0	0.009	-0.008	44.881	-0.002	-0.002	0.000	0.000	0.000	0.000
451	A	487	LYS	1	0.957	0.988	45.917	0.043	0.043	0.000	0.000	0.000	0.000
452	A	488	ALA	0	-0.042	-0.026	48.333	0.000	0.000	0.000	0.000	0.000	0.000
453	A	489	GLU	-1	-0.871	-0.925	42.517	-0.062	-0.062	0.000	0.000	0.000	0.000
454	A	490	TYR	0	0.030	0.015	41.486	-0.003	-0.003	0.000	0.000	0.000	0.000
455	A	491	SER	0	-0.016	0.022	46.346	0.000	0.000	0.000	0.000	0.000	0.000
456	A	492	ASN	0	-0.037	-0.033	48.434	0.000	0.000	0.000	0.000	0.000	0.000
457	A	493	TRP	0	0.007	-0.017	42.434	-0.003	-0.003	0.000	0.000	0.000	0.000
458	A	494	ARG	1	0.950	0.982	43.877	0.044	0.044	0.000	0.000	0.000	0.000
459	A	495	ASN	0	0.072	0.014	38.956	0.000	0.000	0.000	0.000	0.000	0.000
460	A	496	ARG	1	0.840	0.916	36.255	0.086	0.086	0.000	0.000	0.000	0.000
461	A	497	TRP	0	0.042	0.021	38.995	-0.005	-0.005	0.000	0.000	0.000	0.000
462	A	498	ASN	0	0.024	0.030	38.481	-0.001	-0.001	0.000	0.000	0.000	0.000
463	A	499	ILE	0	-0.047	-0.008	34.076	-0.003	-0.003	0.000	0.000	0.000	0.000
464	A	500	LEU	0	0.020	0.011	34.816	-0.005	-0.005	0.000	0.000	0.000	0.000
465	A	501	HIS	0	0.054	0.012	35.381	-0.005	-0.005	0.000	0.000	0.000	0.000
466	A	502	THR	0	-0.010	-0.014	32.173	0.001	0.001	0.000	0.000	0.000	0.000
467	A	503	LEU	0	-0.023	-0.011	29.491	-0.004	-0.004	0.000	0.000	0.000	0.000
468	A	504	GLU	-1	-0.916	-0.968	31.156	-0.086	-0.086	0.000	0.000	0.000	0.000
469	A	505	ASP	-1	-0.823	-0.915	33.006	-0.069	-0.069	0.000	0.000	0.000	0.000
470	A	506	LEU	0	-0.025	-0.020	27.544	0.000	0.000	0.000	0.000	0.000	0.000
471	A	507	ILE	0	-0.002	0.006	28.279	-0.005	-0.005	0.000	0.000	0.000	0.000
472	A	508	ASP	-1	-0.857	-0.937	29.217	-0.081	-0.081	0.000	0.000	0.000	0.000
473	A	509	ASP	-1	-0.988	-0.990	27.635	-0.077	-0.077	0.000	0.000	0.000	0.000
474	A	510	LEU	0	0.001	-0.013	23.325	0.001	0.001	0.000	0.000	0.000	0.000
475	A	511	ASP	-1	-0.900	-0.956	26.312	-0.094	-0.094	0.000	0.000	0.000	0.000
476	A	512	ARG	1	0.938	0.968	28.765	0.068	0.068	0.000	0.000	0.000	0.000
477	A	513	ARG	1	0.810	0.899	22.280	0.094	0.094	0.000	0.000	0.000	0.000
478	A	514	GLY	0	-0.026	-0.010	25.556	0.002	0.002	0.000	0.000	0.000	0.000
479	A	515	VAL	0	-0.021	-0.004	20.633	-0.007	-0.007	0.000	0.000	0.000	0.000
480	A	516	ILE	0	-0.013	-0.003	22.243	-0.023	-0.023	0.000	0.000	0.000	0.000
481	A	517	ASP	-1	-0.816	-0.909	24.555	-0.117	-0.117	0.000	0.000	0.000	0.000
482	A	518	PRO	0	0.004	0.008	27.159	-0.011	-0.011	0.000	0.000	0.000	0.000
483	A	519	ALA	0	-0.011	0.006	29.841	0.002	0.002	0.000	0.000	0.000	0.000
484	A	520	ARG	1	0.794	0.876	23.371	0.181	0.181	0.000	0.000	0.000	0.000
485	A	521	VAL	0	0.044	0.024	26.044	-0.017	-0.017	0.000	0.000	0.000	0.000
486	A	522	GLY	0	-0.012	-0.001	26.124	0.009	0.009	0.000	0.000	0.000	0.000
487	A	523	LEU	0	-0.014	-0.009	26.713	-0.004	-0.004	0.000	0.000	0.000	0.000
488	A	524	THR	0	-0.024	-0.022	24.804	-0.002	-0.002	0.000	0.000	0.000	0.000
489	A	525	GLY	0	0.019	-0.001	27.955	0.007	0.007	0.000	0.000	0.000	0.000
490	A	526	LEU	0	0.023	0.024	28.670	-0.002	-0.002	0.000	0.000	0.000	0.000
491	A	527	ALA	0	0.046	0.011	31.008	0.003	0.003	0.000	0.000	0.000	0.000
492	A	528	ASP	-1	-0.840	-0.898	34.057	-0.091	-0.091	0.000	0.000	0.000	0.000
493	A	529	GLY	0	0.039	0.004	31.467	0.002	0.002	0.000	0.000	0.000	0.000
494	A	530	ALA	0	-0.007	-0.003	32.540	-0.003	-0.003	0.000	0.000	0.000	0.000
495	A	531	THR	0	0.068	0.028	34.189	0.002	0.002	0.000	0.000	0.000	0.000
496	A	532	THR	0	-0.050	-0.018	33.409	0.007	0.007	0.000	0.000	0.000	0.000
497	A	533	VAL	0	0.025	0.024	31.675	0.001	0.001	0.000	0.000	0.000	0.000
498	A	534	HIS	0	-0.006	0.031	34.479	0.007	0.007	0.000	0.000	0.000	0.000
499	A	535	PHE	0	0.055	0.012	38.031	0.003	0.003	0.000	0.000	0.000	0.000
500	A	536	GLY	0	0.040	0.012	35.886	0.004	0.004	0.000	0.000	0.000	0.000
501	A	537	LEU	0	-0.068	-0.039	33.872	0.000	0.000	0.000	0.000	0.000	0.000
502	A	538	ILE	0	-0.027	0.016	37.542	0.003	0.003	0.000	0.000	0.000	0.000
503	A	539	ASN	0	-0.119	-0.069	40.381	0.008	0.008	0.000	0.000	0.000	0.000
504	A	540	SER	0	-0.025	-0.005	36.781	0.001	0.001	0.000	0.000	0.000	0.000
505	A	541	HIS	0	0.014	0.005	37.686	-0.004	-0.004	0.000	0.000	0.000	0.000
506	A	542	ARG	1	0.880	0.938	33.479	0.086	0.086	0.000	0.000	0.000	0.000
507	A	543	PHE	0	-0.016	0.004	30.428	-0.006	-0.006	0.000	0.000	0.000	0.000
508	A	544	ALA	0	0.048	0.025	29.870	0.005	0.005	0.000	0.000	0.000	0.000
509	A	545	ALA	0	-0.034	-0.026	28.452	-0.002	-0.002	0.000	0.000	0.000	0.000
510	A	546	ALA	0	0.015	0.002	29.621	-0.003	-0.003	0.000	0.000	0.000	0.000
511	A	547	VAL	0	-0.018	-0.001	26.878	-0.002	-0.002	0.000	0.000	0.000	0.000
512	A	548	THR	0	-0.016	-0.013	29.681	0.001	0.001	0.000	0.000	0.000	0.000
513	A	549	SER	0	0.037	0.012	30.182	-0.003	-0.003	0.000	0.000	0.000	0.000
514	A	550	SER	0	-0.015	0.005	31.820	0.003	0.003	0.000	0.000	0.000	0.000
515	A	551	CYS	0	-0.037	-0.010	35.571	-0.004	-0.004	0.000	0.000	0.000	0.000
516	A	553	THR	0	0.048	-0.012	39.871	0.002	0.002	0.000	0.000	0.000	0.000
517	A	554	ASP	-1	-0.836	-0.917	42.498	-0.075	-0.075	0.000	0.000	0.000	0.000
518	A	555	SER	0	0.047	0.027	46.114	0.000	0.000	0.000	0.000	0.000	0.000
519	A	556	PHE	0	-0.005	-0.003	46.289	0.002	0.002	0.000	0.000	0.000	0.000
520	A	557	THR	0	0.013	-0.007	42.338	0.000	0.000	0.000	0.000	0.000	0.000
521	A	558	ALA	0	-0.018	-0.008	45.727	0.001	0.001	0.000	0.000	0.000	0.000
522	A	559	SER	0	-0.035	-0.011	46.949	0.002	0.002	0.000	0.000	0.000	0.000
523	A	560	VAL	0	-0.011	-0.017	50.445	0.001	0.001	0.000	0.000	0.000	0.000
524	A	561	MET	0	0.018	0.015	46.212	0.002	0.002	0.000	0.000	0.000	0.000
525	A	562	ASN	0	-0.047	-0.024	45.512	-0.003	-0.003	0.000	0.000	0.000	0.000
526	A	563	GLY	0	0.037	0.031	48.092	0.001	0.001	0.000	0.000	0.000	0.000
527	A	564	PRO	0	0.019	-0.009	51.731	0.000	0.000	0.000	0.000	0.000	0.000
528	A	565	ARG	1	0.931	0.980	51.432	0.047	0.047	0.000	0.000	0.000	0.000
529	A	566	ILE	0	0.008	-0.003	46.196	0.001	0.001	0.000	0.000	0.000	0.000
530	A	567	SER	0	0.028	0.036	49.778	0.000	0.000	0.000	0.000	0.000	0.000
531	A	568	GLY	0	0.021	0.027	51.101	0.000	0.000	0.000	0.000	0.000	0.000
532	A	569	ALA	0	-0.049	-0.028	50.171	0.001	0.001	0.000	0.000	0.000	0.000
533	A	570	LEU	0	0.000	-0.007	45.576	0.000	0.000	0.000	0.000	0.000	0.000
534	A	571	LYS	1	0.902	0.983	49.269	0.044	0.044	0.000	0.000	0.000	0.000
535	A	572	ALA	0	-0.049	-0.028	51.734	0.001	0.001	0.000	0.000	0.000	0.000
536	A	573	TYR	0	-0.032	-0.038	44.976	0.001	0.001	0.000	0.000	0.000	0.000
537	A	574	GLY	0	-0.018	-0.008	47.374	-0.002	-0.002	0.000	0.000	0.000	0.000
538	A	575	ILE	0	-0.015	0.019	44.624	-0.001	-0.001	0.000	0.000	0.000	0.000
539	A	576	GLU	-1	-0.871	-0.935	48.555	-0.046	-0.046	0.000	0.000	0.000	0.000
540	A	577	THR	0	-0.052	-0.055	49.639	0.000	0.000	0.000	0.000	0.000	0.000
541	A	578	ASP	-1	-0.881	-0.942	52.087	-0.045	-0.045	0.000	0.000	0.000	0.000
542	A	579	GLN	0	-0.012	0.001	53.509	0.001	0.001	0.000	0.000	0.000	0.000
543	A	580	ALA	0	0.056	0.018	53.420	-0.002	-0.002	0.000	0.000	0.000	0.000
544	A	581	ASP	-1	-0.735	-0.889	49.290	-0.066	-0.066	0.000	0.000	0.000	0.000
545	A	582	ASP	-1	-0.958	-0.956	51.446	-0.050	-0.050	0.000	0.000	0.000	0.000
546	A	583	GLY	0	0.005	0.012	53.836	0.002	0.002	0.000	0.000	0.000	0.000
547	A	584	PRO	0	-0.027	-0.033	52.581	-0.002	-0.002	0.000	0.000	0.000	0.000
548	A	585	PHE	0	-0.059	-0.022	46.817	-0.002	-0.002	0.000	0.000	0.000	0.000
549	A	586	TRP	0	0.076	0.038	45.495	-0.004	-0.004	0.000	0.000	0.000	0.000
550	A	587	ALA	0	0.037	0.034	47.448	-0.003	-0.003	0.000	0.000	0.000	0.000
551	A	588	ALA	0	-0.037	-0.002	44.978	-0.002	-0.002	0.000	0.000	0.000	0.000
552	A	589	THR	0	-0.029	-0.046	42.096	-0.002	-0.002	0.000	0.000	0.000	0.000
553	A	590	SER	0	-0.017	-0.006	42.922	-0.005	-0.005	0.000	0.000	0.000	0.000
554	A	591	PHE	0	0.046	-0.008	37.972	0.000	0.000	0.000	0.000	0.000	0.000
555	A	592	VAL	0	-0.017	-0.002	43.988	0.000	0.000	0.000	0.000	0.000	0.000
556	A	593	VAL	0	-0.027	-0.004	47.413	0.001	0.001	0.000	0.000	0.000	0.000
557	A	594	ASN	0	-0.057	-0.047	44.746	0.003	0.003	0.000	0.000	0.000	0.000
558	A	595	ALA	0	0.040	0.034	44.221	-0.002	-0.002	0.000	0.000	0.000	0.000
559	A	596	SER	0	-0.020	-0.030	44.411	-0.003	-0.003	0.000	0.000	0.000	0.000
560	A	597	ARG	1	0.883	0.948	44.473	0.070	0.070	0.000	0.000	0.000	0.000
561	A	598	LEU	0	0.032	0.027	38.509	-0.002	-0.002	0.000	0.000	0.000	0.000
562	A	599	ASP	-1	-0.845	-0.924	39.607	-0.088	-0.088	0.000	0.000	0.000	0.000
563	A	600	THR	0	-0.080	-0.029	33.501	-0.001	-0.001	0.000	0.000	0.000	0.000
564	A	601	PRO	0	-0.024	-0.003	32.103	0.002	0.002	0.000	0.000	0.000	0.000
565	A	602	LEU	0	-0.020	0.002	32.801	-0.007	-0.007	0.000	0.000	0.000	0.000
566	A	603	LEU	0	-0.012	0.003	28.327	0.003	0.003	0.000	0.000	0.000	0.000
567	A	604	ILE	0	0.004	-0.006	31.795	-0.003	-0.003	0.000	0.000	0.000	0.000
568	A	605	GLN	0	0.054	0.029	26.194	0.004	0.004	0.000	0.000	0.000	0.000
569	A	606	SER	0	0.044	0.018	31.525	-0.002	-0.002	0.000	0.000	0.000	0.000
570	A	607	ALA	0	0.009	0.011	34.082	-0.003	-0.003	0.000	0.000	0.000	0.000
571	A	608	ASP	-1	-0.749	-0.882	35.019	-0.101	-0.101	0.000	0.000	0.000	0.000
572	A	609	GLU	-1	-0.865	-0.918	38.037	-0.088	-0.088	0.000	0.000	0.000	0.000
573	A	610	GLU	-1	-0.828	-0.926	35.850	-0.108	-0.108	0.000	0.000	0.000	0.000
574	A	611	TYR	0	-0.026	-0.014	38.702	0.002	0.002	0.000	0.000	0.000	0.000
575	A	612	LEU	0	0.035	0.017	39.857	0.002	0.002	0.000	0.000	0.000	0.000
576	A	613	GLY	0	0.021	0.009	42.627	0.003	0.003	0.000	0.000	0.000	0.000
577	A	614	ALA	0	0.014	0.005	39.482	0.001	0.001	0.000	0.000	0.000	0.000
578	A	615	LEU	0	-0.034	-0.005	41.522	0.000	0.000	0.000	0.000	0.000	0.000
579	A	616	PRO	0	0.033	0.029	44.172	0.000	0.000	0.000	0.000	0.000	0.000
580	A	617	GLY	0	0.074	0.029	43.516	0.001	0.001	0.000	0.000	0.000	0.000
581	A	618	PHE	0	-0.018	-0.012	38.706	-0.001	-0.001	0.000	0.000	0.000	0.000
582	A	619	THR	0	-0.021	-0.023	42.464	0.000	0.000	0.000	0.000	0.000	0.000
583	A	620	ALA	0	-0.006	0.003	45.780	0.002	0.002	0.000	0.000	0.000	0.000
584	A	621	LEU	0	0.033	0.015	39.946	0.001	0.001	0.000	0.000	0.000	0.000
585	A	622	GLN	0	-0.017	-0.010	41.702	-0.005	-0.005	0.000	0.000	0.000	0.000
586	A	623	GLN	0	-0.021	0.003	44.008	0.000	0.000	0.000	0.000	0.000	0.000
587	A	624	ALA	0	-0.062	-0.027	45.615	0.003	0.003	0.000	0.000	0.000	0.000
588	A	625	ARG	1	0.896	0.939	43.971	0.077	0.077	0.000	0.000	0.000	0.000
589	A	626	LYS	1	0.851	0.933	40.457	0.080	0.080	0.000	0.000	0.000	0.000
590	A	627	PRO	0	-0.023	-0.013	35.744	-0.001	-0.001	0.000	0.000	0.000	0.000
591	A	628	VAL	0	0.018	0.016	35.919	-0.007	-0.007	0.000	0.000	0.000	0.000
592	A	629	GLU	-1	-0.802	-0.900	32.413	-0.156	-0.156	0.000	0.000	0.000	0.000
593	A	630	LEU	0	-0.003	0.006	34.853	-0.004	-0.004	0.000	0.000	0.000	0.000
594	A	631	ILE	0	-0.080	-0.031	30.951	0.000	0.000	0.000	0.000	0.000	0.000
595	A	632	ILE	0	0.030	0.011	34.065	0.001	0.001	0.000	0.000	0.000	0.000
596	A	633	TYR	0	-0.058	-0.041	28.336	-0.008	-0.008	0.000	0.000	0.000	0.000
597	A	634	PRO	0	0.005	0.003	33.492	0.005	0.005	0.000	0.000	0.000	0.000
598	A	635	ASN	0	0.001	-0.021	34.664	-0.004	-0.004	0.000	0.000	0.000	0.000
599	A	636	GLU	-1	-0.763	-0.853	30.553	-0.157	-0.157	0.000	0.000	0.000	0.000
600	A	637	HIS	1	0.814	0.894	33.438	0.110	0.110	0.000	0.000	0.000	0.000
601	A	638	HIS	0	-0.053	-0.031	33.374	-0.008	-0.008	0.000	0.000	0.000	0.000
602	A	639	VAL	0	-0.026	-0.006	28.691	-0.007	-0.007	0.000	0.000	0.000	0.000
603	A	640	LYS	1	0.799	0.888	28.028	0.174	0.174	0.000	0.000	0.000	0.000
604	A	641	TRP	0	-0.008	-0.010	28.216	-0.008	-0.008	0.000	0.000	0.000	0.000
605	A	642	GLN	0	-0.044	-0.007	27.892	-0.008	-0.008	0.000	0.000	0.000	0.000
606	A	643	PRO	0	0.027	0.010	23.216	-0.013	-0.013	0.000	0.000	0.000	0.000
607	A	644	ALA	0	0.038	0.008	23.656	-0.022	-0.022	0.000	0.000	0.000	0.000
608	A	645	HIS	1	0.782	0.863	25.242	0.149	0.149	0.000	0.000	0.000	0.000
609	A	646	ARG	1	0.837	0.933	21.673	0.215	0.215	0.000	0.000	0.000	0.000
610	A	647	LEU	0	-0.005	0.001	18.600	-0.014	-0.014	0.000	0.000	0.000	0.000
611	A	648	ALA	0	-0.011	-0.007	21.749	-0.021	-0.021	0.000	0.000	0.000	0.000
612	A	649	VAL	0	-0.017	0.001	24.440	-0.002	-0.002	0.000	0.000	0.000	0.000
613	A	650	TYR	0	-0.063	-0.100	18.245	-0.021	-0.021	0.000	0.000	0.000	0.000
614	A	651	ASN	0	0.013	-0.005	19.064	-0.044	-0.044	0.000	0.000	0.000	0.000
615	A	652	ARG	1	0.940	0.991	21.363	0.205	0.205	0.000	0.000	0.000	0.000
616	A	653	THR	0	0.021	0.003	22.749	0.018	0.018	0.000	0.000	0.000	0.000
617	A	654	ILE	0	0.000	-0.002	17.069	0.003	0.003	0.000	0.000	0.000	0.000
618	A	655	ASP	-1	-0.859	-0.918	21.104	-0.327	-0.327	0.000	0.000	0.000	0.000
619	A	656	TRP	0	0.015	-0.006	23.058	0.014	0.014	0.000	0.000	0.000	0.000
620	A	657	PHE	0	0.019	-0.003	22.724	0.018	0.018	0.000	0.000	0.000	0.000
621	A	658	ARG	1	0.906	0.958	18.378	0.404	0.404	0.000	0.000	0.000	0.000
622	A	659	PHE	0	-0.009	-0.001	22.569	0.016	0.016	0.000	0.000	0.000	0.000
623	A	660	TRP	0	-0.043	-0.032	25.937	0.020	0.020	0.000	0.000	0.000	0.000
624	A	661	LEU	0	-0.034	-0.008	24.258	0.011	0.011	0.000	0.000	0.000	0.000
625	A	662	MET	0	-0.078	-0.030	18.176	0.000	0.000	0.000	0.000	0.000	0.000
626	A	663	ASP	-1	-0.932	-0.932	23.859	-0.164	-0.164	0.000	0.000	0.000	0.000
627	A	664	GLN	0	-0.010	-0.008	19.622	-0.034	-0.034	0.000	0.000	0.000	0.000
628	A	665	SER	0	-0.060	-0.040	23.536	0.007	0.007	0.000	0.000	0.000	0.000
629	A	666	ASP	-1	-0.870	-0.938	20.153	-0.375	-0.375	0.000	0.000	0.000	0.000
630	A	667	PRO	0	-0.015	-0.019	20.691	0.020	0.020	0.000	0.000	0.000	0.000
631	A	668	ALA	0	0.029	0.028	21.507	0.021	0.021	0.000	0.000	0.000	0.000
632	A	669	PRO	0	0.026	-0.004	23.362	0.012	0.012	0.000	0.000	0.000	0.000
633	A	670	ASP	-1	-0.950	-0.971	24.580	-0.239	-0.239	0.000	0.000	0.000	0.000
634	A	671	LYS	1	0.863	0.932	20.914	0.352	0.352	0.000	0.000	0.000	0.000
635	A	672	ALA	0	-0.007	0.004	27.050	0.005	0.005	0.000	0.000	0.000	0.000
636	A	673	ALA	0	0.055	0.019	29.620	0.006	0.006	0.000	0.000	0.000	0.000
637	A	674	GLN	0	-0.086	-0.044	25.430	0.013	0.013	0.000	0.000	0.000	0.000
638	A	675	TYR	0	0.037	0.007	23.752	0.001	0.001	0.000	0.000	0.000	0.000
639	A	676	ASP	-1	-0.904	-0.944	30.168	-0.128	-0.128	0.000	0.000	0.000	0.000
640	A	677	ARG	1	0.877	0.928	31.726	0.161	0.161	0.000	0.000	0.000	0.000
641	A	678	TRP	0	-0.035	-0.014	26.309	0.001	0.001	0.000	0.000	0.000	0.000
642	A	679	ARG	1	0.906	0.951	29.132	0.162	0.162	0.000	0.000	0.000	0.000
643	A	680	ALA	0	0.004	0.008	34.019	0.007	0.007	0.000	0.000	0.000	0.000
644	A	681	LEU	0	-0.007	-0.006	34.001	0.005	0.005	0.000	0.000	0.000	0.000
645	A	682	ARG	1	0.958	0.971	29.814	0.152	0.152	0.000	0.000	0.000	0.000
646	A	683	ALA	0	-0.021	-0.009	35.807	0.004	0.004	0.000	0.000	0.000	0.000
647	A	684	LEU	0	-0.050	-0.013	38.933	0.007	0.007	0.000	0.000	0.000	0.000
648	A	685	ARG	1	0.892	0.955	34.246	0.119	0.119	0.000	0.000	0.000	0.000
649	A	686	GLN	0	-0.024	0.014	40.453	0.001	0.001	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

Interactive mode: IFIE and PIEDA for fragment #1(A:35:ALA)