FMO DATABASE

FMODB ID: LJG59

Calculation Name: 2WPG-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2WPG

Chain ID: A

ChEMBL ID:

UniProt ID: Q8P5I2

Base Structure: X-ray

Registration Date: 2023-03-14

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

DOI:

IFIE MAP

IFIE Diagram

Modeling method

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

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	633
LigandCharge	CYM=-1
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-14413620.498454
FMO2-HF: Nuclear repulsion	14172785.134832
FMO2-HF: Total energy	-240835.363622
FMO2-MP2: Total energy	-241543.588745

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:5:SER)

Summations of interaction energy for fragment #1(A:5:SER)

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
-29.028	-26.397	15.794	-8.684	-9.742	-0.039

Interaction energy analysis for fragmet #1(A:5:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.005 / q_NPA : -0.007

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	7	ILE	0	0.024	0.011	2.348	-7.849	-4.153	2.617	-2.694	-3.619	0.022
4	A	8	ASP	-1	-0.842	-0.913	1.885	-26.616	-27.837	13.158	-6.006	-5.932	-0.061
5	A	9	ALA	0	0.005	-0.009	3.497	2.090	2.139	0.020	0.030	-0.099	0.000
6	A	10	ALA	0	-0.016	-0.009	6.880	0.636	0.636	0.000	0.000	0.000	0.000
7	A	11	ALA	0	0.033	0.022	5.006	0.659	0.659	0.000	0.000	0.000	0.000
8	A	12	LEU	0	0.015	0.028	6.454	0.713	0.713	0.000	0.000	0.000	0.000
9	A	13	ARG	1	0.810	0.857	8.762	0.882	0.882	0.000	0.000	0.000	0.000
10	A	14	ALA	0	-0.035	-0.025	9.795	0.194	0.194	0.000	0.000	0.000	0.000
11	A	15	SER	0	-0.028	-0.020	9.587	0.263	0.263	0.000	0.000	0.000	0.000
12	A	16	VAL	0	0.027	0.032	12.197	0.093	0.093	0.000	0.000	0.000	0.000
13	A	17	ALA	0	-0.003	-0.018	14.833	0.050	0.050	0.000	0.000	0.000	0.000
14	A	18	ALA	0	-0.063	-0.024	14.492	0.031	0.031	0.000	0.000	0.000	0.000
15	A	19	ALA	0	-0.014	0.001	16.490	0.052	0.052	0.000	0.000	0.000	0.000
16	A	20	LEU	0	-0.035	-0.001	19.340	-0.007	-0.007	0.000	0.000	0.000	0.000
17	A	21	ASP	-1	-0.748	-0.822	21.361	-0.043	-0.043	0.000	0.000	0.000	0.000
18	A	22	PRO	0	-0.021	-0.036	21.347	-0.022	-0.022	0.000	0.000	0.000	0.000
19	A	23	SER	0	-0.127	-0.066	23.579	-0.009	-0.009	0.000	0.000	0.000	0.000
20	A	24	THR	0	-0.050	-0.049	26.278	-0.008	-0.008	0.000	0.000	0.000	0.000
21	A	25	ALA	0	0.031	0.023	21.314	-0.009	-0.009	0.000	0.000	0.000	0.000
22	A	26	VAL	0	-0.011	-0.005	22.461	-0.029	-0.029	0.000	0.000	0.000	0.000
23	A	27	ALA	0	0.040	0.022	23.338	-0.029	-0.029	0.000	0.000	0.000	0.000
24	A	28	THR	0	0.037	0.011	20.508	-0.020	-0.020	0.000	0.000	0.000	0.000
25	A	29	LEU	0	0.008	0.005	16.960	-0.033	-0.033	0.000	0.000	0.000	0.000
26	A	30	ALA	0	0.014	0.016	19.053	-0.055	-0.055	0.000	0.000	0.000	0.000
27	A	31	ARG	1	0.827	0.923	21.159	0.140	0.140	0.000	0.000	0.000	0.000
28	A	32	PHE	0	0.030	0.009	12.124	-0.024	-0.024	0.000	0.000	0.000	0.000
29	A	33	ASP	-1	-0.790	-0.863	16.051	-0.667	-0.667	0.000	0.000	0.000	0.000
30	A	34	THR	0	-0.096	-0.045	17.481	-0.034	-0.034	0.000	0.000	0.000	0.000
31	A	35	HIS	0	0.031	0.020	19.115	-0.027	-0.027	0.000	0.000	0.000	0.000
32	A	36	ALA	0	0.019	0.019	13.878	0.011	0.011	0.000	0.000	0.000	0.000
33	A	37	PRO	0	-0.022	-0.019	13.779	-0.052	-0.052	0.000	0.000	0.000	0.000
34	A	38	ARG	1	0.869	0.924	14.628	0.312	0.312	0.000	0.000	0.000	0.000
35	A	39	LEU	0	-0.002	0.008	14.677	0.025	0.025	0.000	0.000	0.000	0.000
36	A	40	LEU	0	-0.008	-0.011	9.506	0.032	0.032	0.000	0.000	0.000	0.000
37	A	41	ASP	-1	-0.911	-0.949	11.964	-0.573	-0.573	0.000	0.000	0.000	0.000
38	A	42	ALA	0	0.008	0.012	14.120	0.047	0.047	0.000	0.000	0.000	0.000
39	A	43	LEU	0	0.010	-0.010	12.649	0.053	0.053	0.000	0.000	0.000	0.000
40	A	44	SER	0	-0.015	-0.008	10.150	0.009	0.009	0.000	0.000	0.000	0.000
41	A	45	THR	0	-0.083	-0.048	11.713	0.050	0.050	0.000	0.000	0.000	0.000
42	A	46	LEU	0	-0.080	-0.026	15.254	0.046	0.046	0.000	0.000	0.000	0.000
43	A	47	TYR	0	-0.033	-0.044	12.786	0.052	0.052	0.000	0.000	0.000	0.000
44	A	48	GLY	0	0.009	0.015	9.842	0.103	0.103	0.000	0.000	0.000	0.000
45	A	49	ASP	-1	-0.960	-0.977	9.562	-0.088	-0.088	0.000	0.000	0.000	0.000
46	A	50	HIS	0	-0.046	-0.013	12.120	0.136	0.136	0.000	0.000	0.000	0.000
47	A	51	ALA	0	-0.002	-0.010	11.491	0.110	0.110	0.000	0.000	0.000	0.000
48	A	52	ASP	-1	-0.878	-0.942	11.736	0.847	0.847	0.000	0.000	0.000	0.000
49	A	53	TYR	0	-0.008	0.004	7.763	0.148	0.148	0.000	0.000	0.000	0.000
50	A	54	VAL	0	-0.002	-0.022	4.337	0.013	0.120	-0.001	-0.014	-0.092	0.000
51	A	55	THR	0	-0.009	-0.009	7.034	0.395	0.395	0.000	0.000	0.000	0.000
52	A	56	TRP	0	0.023	0.020	9.660	-0.127	-0.127	0.000	0.000	0.000	0.000
53	A	57	LEU	0	0.043	0.029	7.216	-0.112	-0.112	0.000	0.000	0.000	0.000
54	A	58	PRO	0	0.003	-0.006	6.958	-0.228	-0.228	0.000	0.000	0.000	0.000
55	A	59	GLN	0	-0.038	-0.031	9.776	-0.209	-0.209	0.000	0.000	0.000	0.000
56	A	60	TRP	0	0.017	0.027	12.988	-0.115	-0.115	0.000	0.000	0.000	0.000
57	A	61	LEU	0	0.012	0.004	10.494	-0.094	-0.094	0.000	0.000	0.000	0.000
58	A	62	SER	0	-0.034	-0.030	13.926	-0.016	-0.016	0.000	0.000	0.000	0.000
59	A	63	ALA	0	-0.016	0.000	15.765	-0.030	-0.030	0.000	0.000	0.000	0.000
60	A	64	LEU	0	0.009	0.008	16.966	-0.029	-0.029	0.000	0.000	0.000	0.000
61	A	65	GLY	0	0.011	-0.003	17.871	-0.029	-0.029	0.000	0.000	0.000	0.000
62	A	66	VAL	0	-0.010	-0.008	19.339	-0.009	-0.009	0.000	0.000	0.000	0.000
63	A	67	VAL	0	0.011	0.008	21.947	-0.011	-0.011	0.000	0.000	0.000	0.000
64	A	68	ALA	0	0.010	-0.004	21.785	-0.012	-0.012	0.000	0.000	0.000	0.000
65	A	69	GLN	0	-0.039	-0.028	23.370	-0.025	-0.025	0.000	0.000	0.000	0.000
66	A	70	ALA	0	-0.044	-0.023	25.057	-0.001	-0.001	0.000	0.000	0.000	0.000
67	A	71	ARG	1	0.817	0.901	27.152	0.069	0.069	0.000	0.000	0.000	0.000
68	A	72	PRO	0	0.036	0.019	28.944	-0.007	-0.007	0.000	0.000	0.000	0.000
69	A	73	ALA	0	0.032	0.014	32.574	-0.009	-0.009	0.000	0.000	0.000	0.000
70	A	74	ALA	0	-0.030	-0.025	33.842	-0.008	-0.008	0.000	0.000	0.000	0.000
71	A	75	LEU	0	-0.029	-0.003	32.477	-0.003	-0.003	0.000	0.000	0.000	0.000
72	A	76	ARG	1	0.896	0.936	27.224	0.050	0.050	0.000	0.000	0.000	0.000
73	A	77	HIS	0	0.025	0.012	31.248	-0.011	-0.011	0.000	0.000	0.000	0.000
74	A	78	LEU	0	-0.026	0.015	33.991	-0.004	-0.004	0.000	0.000	0.000	0.000
75	A	79	ASP	-1	-0.758	-0.837	28.857	-0.104	-0.104	0.000	0.000	0.000	0.000
76	A	80	ASP	-1	-0.867	-0.918	29.406	-0.143	-0.143	0.000	0.000	0.000	0.000
77	A	81	SER	0	-0.105	-0.068	31.869	0.000	0.000	0.000	0.000	0.000	0.000
78	A	82	ARG	1	0.807	0.901	34.404	0.073	0.073	0.000	0.000	0.000	0.000
79	A	83	ALA	0	0.015	0.014	33.943	-0.009	-0.009	0.000	0.000	0.000	0.000
80	A	84	PRO	0	0.025	-0.008	31.547	0.006	0.006	0.000	0.000	0.000	0.000
81	A	85	GLY	0	0.019	0.011	33.838	0.003	0.003	0.000	0.000	0.000	0.000
82	A	86	TRP	0	-0.036	-0.010	34.300	0.010	0.010	0.000	0.000	0.000	0.000
83	A	87	PHE	0	0.028	0.007	33.445	0.006	0.006	0.000	0.000	0.000	0.000
84	A	88	GLY	0	0.026	0.000	38.756	0.005	0.005	0.000	0.000	0.000	0.000
85	A	89	GLN	0	-0.040	-0.007	40.677	-0.004	-0.004	0.000	0.000	0.000	0.000
86	A	90	GLN	0	0.016	0.008	43.408	-0.001	-0.001	0.000	0.000	0.000	0.000
87	A	91	ASP	-1	-0.878	-0.943	45.529	-0.062	-0.062	0.000	0.000	0.000	0.000
88	A	92	MET	0	-0.081	-0.008	40.615	0.004	0.004	0.000	0.000	0.000	0.000
89	A	93	LEU	0	0.020	0.001	45.059	0.000	0.000	0.000	0.000	0.000	0.000
90	A	94	GLY	0	0.027	0.007	44.756	0.000	0.000	0.000	0.000	0.000	0.000
91	A	95	TYR	0	-0.082	-0.063	45.222	0.002	0.002	0.000	0.000	0.000	0.000
92	A	96	SER	0	-0.003	-0.002	43.670	0.000	0.000	0.000	0.000	0.000	0.000
93	A	97	ALA	0	0.015	-0.001	45.276	0.001	0.001	0.000	0.000	0.000	0.000
94	A	98	TYR	0	0.085	0.053	44.700	-0.001	-0.001	0.000	0.000	0.000	0.000
95	A	99	VAL	0	0.014	0.005	43.885	-0.001	-0.001	0.000	0.000	0.000	0.000
96	A	100	ASP	-1	-0.842	-0.930	46.986	0.006	0.006	0.000	0.000	0.000	0.000
97	A	101	ARG	1	0.776	0.890	49.873	-0.003	-0.003	0.000	0.000	0.000	0.000
98	A	102	PHE	0	0.066	0.020	49.507	-0.002	-0.002	0.000	0.000	0.000	0.000
99	A	103	ALA	0	-0.053	-0.026	50.725	-0.001	-0.001	0.000	0.000	0.000	0.000
100	A	104	GLY	0	0.026	0.026	51.568	0.001	0.001	0.000	0.000	0.000	0.000
101	A	105	THR	0	0.018	-0.004	47.958	0.002	0.002	0.000	0.000	0.000	0.000
102	A	106	LEU	0	0.034	0.009	41.599	-0.004	-0.004	0.000	0.000	0.000	0.000
103	A	107	ARG	1	0.836	0.892	45.998	-0.020	-0.020	0.000	0.000	0.000	0.000
104	A	108	GLY	0	0.069	0.047	48.737	-0.002	-0.002	0.000	0.000	0.000	0.000
105	A	109	VAL	0	-0.009	-0.026	45.838	-0.003	-0.003	0.000	0.000	0.000	0.000
106	A	110	ALA	0	-0.001	-0.003	47.041	-0.003	-0.003	0.000	0.000	0.000	0.000
107	A	111	GLU	-1	-0.918	-0.958	48.592	-0.001	-0.001	0.000	0.000	0.000	0.000
108	A	112	ARG	1	0.797	0.912	51.393	0.002	0.002	0.000	0.000	0.000	0.000
109	A	113	VAL	0	0.039	0.030	47.181	-0.002	-0.002	0.000	0.000	0.000	0.000
110	A	114	PRO	0	-0.024	-0.022	50.131	-0.003	-0.003	0.000	0.000	0.000	0.000
111	A	115	TYR	0	-0.056	-0.046	53.017	-0.001	-0.001	0.000	0.000	0.000	0.000
112	A	116	LEU	0	0.045	0.024	47.610	-0.002	-0.002	0.000	0.000	0.000	0.000
113	A	117	GLN	0	0.055	0.028	50.585	-0.001	-0.001	0.000	0.000	0.000	0.000
114	A	118	GLU	-1	-0.798	-0.834	51.507	-0.022	-0.022	0.000	0.000	0.000	0.000
115	A	119	LEU	0	-0.003	0.011	51.757	-0.001	-0.001	0.000	0.000	0.000	0.000
116	A	120	GLY	0	-0.013	-0.012	51.630	-0.002	-0.002	0.000	0.000	0.000	0.000
117	A	121	VAL	0	-0.048	-0.019	46.244	-0.003	-0.003	0.000	0.000	0.000	0.000
118	A	122	ARG	1	0.813	0.889	41.582	0.059	0.059	0.000	0.000	0.000	0.000
119	A	123	TYR	0	-0.084	-0.114	37.746	-0.004	-0.004	0.000	0.000	0.000	0.000
120	A	124	LEU	0	0.021	-0.004	41.798	0.002	0.002	0.000	0.000	0.000	0.000
121	A	125	HIS	0	-0.025	-0.016	39.716	-0.003	-0.003	0.000	0.000	0.000	0.000
122	A	126	LEU	0	-0.036	-0.021	40.917	0.002	0.002	0.000	0.000	0.000	0.000
123	A	127	LEU	0	0.020	0.001	40.441	0.001	0.001	0.000	0.000	0.000	0.000
124	A	128	PRO	0	-0.043	-0.015	38.933	0.002	0.002	0.000	0.000	0.000	0.000
125	A	129	PHE	0	0.012	0.003	37.570	0.003	0.003	0.000	0.000	0.000	0.000
126	A	130	LEU	0	-0.020	-0.002	33.717	0.002	0.002	0.000	0.000	0.000	0.000
127	A	131	ARG	1	0.836	0.904	35.045	-0.072	-0.072	0.000	0.000	0.000	0.000
128	A	132	ALA	0	0.008	0.012	37.385	0.003	0.003	0.000	0.000	0.000	0.000
129	A	133	ARG	1	0.816	0.900	39.436	-0.048	-0.048	0.000	0.000	0.000	0.000
130	A	134	ALA	0	-0.025	-0.013	40.600	-0.005	-0.005	0.000	0.000	0.000	0.000
131	A	135	GLY	0	-0.026	-0.011	43.620	0.002	0.002	0.000	0.000	0.000	0.000
132	A	136	ASP	-1	-0.886	-0.940	45.651	0.028	0.028	0.000	0.000	0.000	0.000
133	A	137	ASN	0	0.002	-0.014	41.678	0.000	0.000	0.000	0.000	0.000	0.000
134	A	138	ASP	-1	-0.813	-0.905	40.562	0.010	0.010	0.000	0.000	0.000	0.000
135	A	139	GLY	0	-0.023	-0.003	42.471	-0.004	-0.004	0.000	0.000	0.000	0.000
136	A	140	GLY	0	0.000	0.000	41.146	-0.003	-0.003	0.000	0.000	0.000	0.000
137	A	141	PHE	0	-0.011	-0.013	37.372	0.001	0.001	0.000	0.000	0.000	0.000
138	A	142	ALA	0	-0.035	-0.003	37.135	0.002	0.002	0.000	0.000	0.000	0.000
139	A	143	VAL	0	0.046	0.027	33.788	0.003	0.003	0.000	0.000	0.000	0.000
140	A	144	SER	0	-0.048	-0.069	34.685	0.003	0.003	0.000	0.000	0.000	0.000
141	A	145	ASP	-1	-0.842	-0.934	32.613	0.086	0.086	0.000	0.000	0.000	0.000
142	A	146	TYR	0	0.000	-0.004	28.792	-0.004	-0.004	0.000	0.000	0.000	0.000
143	A	147	GLY	0	0.042	0.025	31.173	-0.009	-0.009	0.000	0.000	0.000	0.000
144	A	148	GLN	0	-0.040	-0.008	31.866	0.005	0.005	0.000	0.000	0.000	0.000
145	A	149	VAL	0	-0.010	0.000	35.606	-0.003	-0.003	0.000	0.000	0.000	0.000
146	A	150	GLU	-1	-0.784	-0.905	38.864	0.043	0.043	0.000	0.000	0.000	0.000
147	A	151	PRO	0	-0.004	-0.011	41.049	-0.003	-0.003	0.000	0.000	0.000	0.000
148	A	152	ALA	0	-0.046	-0.011	43.936	-0.002	-0.002	0.000	0.000	0.000	0.000
149	A	153	LEU	0	-0.021	-0.005	43.518	-0.004	-0.004	0.000	0.000	0.000	0.000
150	A	154	GLY	0	-0.028	-0.017	44.561	-0.005	-0.005	0.000	0.000	0.000	0.000
151	A	155	SER	0	0.000	-0.022	41.446	0.004	0.004	0.000	0.000	0.000	0.000
152	A	156	ASN	0	0.064	-0.001	34.804	-0.006	-0.006	0.000	0.000	0.000	0.000
153	A	157	ASP	-1	-0.880	-0.933	38.696	0.028	0.028	0.000	0.000	0.000	0.000
154	A	158	ASP	-1	-0.808	-0.863	40.930	0.015	0.015	0.000	0.000	0.000	0.000
155	A	159	LEU	0	0.031	0.027	36.594	-0.005	-0.005	0.000	0.000	0.000	0.000
156	A	160	VAL	0	0.030	0.033	36.899	-0.006	-0.006	0.000	0.000	0.000	0.000
157	A	161	ALA	0	-0.035	-0.017	39.518	-0.005	-0.005	0.000	0.000	0.000	0.000
158	A	162	LEU	0	-0.019	-0.005	42.569	-0.004	-0.004	0.000	0.000	0.000	0.000
159	A	163	THR	0	0.001	-0.010	38.119	-0.006	-0.006	0.000	0.000	0.000	0.000
160	A	164	ALA	0	-0.021	-0.001	40.965	-0.006	-0.006	0.000	0.000	0.000	0.000
161	A	165	ARG	1	0.865	0.920	42.239	0.016	0.016	0.000	0.000	0.000	0.000
162	A	166	LEU	0	0.020	0.009	42.298	-0.002	-0.002	0.000	0.000	0.000	0.000
163	A	167	ARG	1	0.894	0.941	37.487	0.028	0.028	0.000	0.000	0.000	0.000
164	A	168	ALA	0	-0.074	-0.025	42.627	-0.003	-0.003	0.000	0.000	0.000	0.000
165	A	169	ALA	0	-0.083	-0.043	45.788	0.001	0.001	0.000	0.000	0.000	0.000
166	A	170	ASN	0	-0.053	-0.031	42.857	-0.004	-0.004	0.000	0.000	0.000	0.000
167	A	171	ILE	0	-0.015	-0.002	43.367	-0.003	-0.003	0.000	0.000	0.000	0.000
168	A	172	SER	0	-0.018	-0.025	38.113	0.001	0.001	0.000	0.000	0.000	0.000
169	A	173	LEU	0	-0.028	-0.012	37.791	0.001	0.001	0.000	0.000	0.000	0.000
170	A	174	CYM	-1	-0.789	-0.776	36.865	-0.047	-0.047	0.000	0.000	0.000	0.000
171	A	175	ALA	0	0.052	0.016	35.233	0.006	0.006	0.000	0.000	0.000	0.000
172	A	176	ASP	-1	-0.763	-0.853	35.029	-0.024	-0.024	0.000	0.000	0.000	0.000
173	A	177	PHE	0	-0.025	-0.015	26.638	0.005	0.005	0.000	0.000	0.000	0.000
174	A	178	VAL	0	0.054	0.020	31.533	-0.007	-0.007	0.000	0.000	0.000	0.000
175	A	179	LEU	0	0.015	0.020	26.465	0.009	0.009	0.000	0.000	0.000	0.000
176	A	180	ASN	0	-0.012	-0.031	28.128	0.005	0.005	0.000	0.000	0.000	0.000
177	A	181	HIS	0	0.031	0.024	29.792	0.008	0.008	0.000	0.000	0.000	0.000
178	A	182	THR	0	0.003	0.027	30.017	-0.001	-0.001	0.000	0.000	0.000	0.000
179	A	183	ALA	0	0.007	0.004	32.797	-0.002	-0.002	0.000	0.000	0.000	0.000
180	A	184	ASP	-1	-0.798	-0.871	34.504	0.074	0.074	0.000	0.000	0.000	0.000
181	A	185	ASP	-1	-0.764	-0.856	36.295	0.071	0.071	0.000	0.000	0.000	0.000
182	A	186	HIS	0	0.029	0.028	28.980	0.010	0.010	0.000	0.000	0.000	0.000
183	A	187	ALA	0	-0.004	0.010	30.377	0.007	0.007	0.000	0.000	0.000	0.000
184	A	188	TRP	0	0.010	-0.015	25.384	0.006	0.006	0.000	0.000	0.000	0.000
185	A	189	ALA	0	0.027	0.029	29.066	0.010	0.010	0.000	0.000	0.000	0.000
186	A	190	GLN	0	-0.055	-0.051	32.022	0.008	0.008	0.000	0.000	0.000	0.000
187	A	191	ALA	0	-0.008	0.001	28.569	0.005	0.005	0.000	0.000	0.000	0.000
188	A	192	ALA	0	-0.023	-0.008	29.303	0.009	0.009	0.000	0.000	0.000	0.000
189	A	193	ARG	1	0.697	0.794	30.317	-0.090	-0.090	0.000	0.000	0.000	0.000
190	A	194	ALA	0	-0.058	-0.020	32.304	-0.002	-0.002	0.000	0.000	0.000	0.000
191	A	195	GLY	0	-0.011	0.000	31.595	0.006	0.006	0.000	0.000	0.000	0.000
192	A	196	ASP	-1	-0.905	-0.950	25.342	0.299	0.299	0.000	0.000	0.000	0.000
193	A	197	THR	0	0.033	-0.004	23.718	-0.009	-0.009	0.000	0.000	0.000	0.000
194	A	198	ARG	1	0.864	0.949	20.883	-0.316	-0.316	0.000	0.000	0.000	0.000
195	A	199	TYR	0	-0.018	-0.017	23.123	-0.003	-0.003	0.000	0.000	0.000	0.000
196	A	200	LEU	0	0.019	0.001	25.691	-0.022	-0.022	0.000	0.000	0.000	0.000
197	A	201	ASP	-1	-0.874	-0.913	22.404	0.215	0.215	0.000	0.000	0.000	0.000
198	A	202	TYR	0	-0.046	-0.056	20.933	0.014	0.014	0.000	0.000	0.000	0.000
199	A	203	TYR	0	-0.008	-0.015	24.591	-0.017	-0.017	0.000	0.000	0.000	0.000
200	A	204	HIS	0	-0.030	-0.005	24.918	0.006	0.006	0.000	0.000	0.000	0.000
201	A	205	HIS	1	0.820	0.888	26.105	-0.167	-0.167	0.000	0.000	0.000	0.000
202	A	206	PHE	0	0.012	-0.001	29.533	0.005	0.005	0.000	0.000	0.000	0.000
203	A	207	ALA	0	0.022	0.010	32.131	-0.001	-0.001	0.000	0.000	0.000	0.000
204	A	208	ASP	-1	-0.905	-0.956	34.297	0.076	0.076	0.000	0.000	0.000	0.000
205	A	209	ARG	1	0.786	0.859	36.117	-0.040	-0.040	0.000	0.000	0.000	0.000
206	A	210	ASN	0	-0.020	0.008	35.399	-0.004	-0.004	0.000	0.000	0.000	0.000
207	A	211	ALA	0	0.023	0.006	32.035	-0.006	-0.006	0.000	0.000	0.000	0.000
208	A	212	PRO	0	-0.001	-0.003	33.865	-0.008	-0.008	0.000	0.000	0.000	0.000
209	A	213	ASP	-1	-0.823	-0.890	36.065	0.034	0.034	0.000	0.000	0.000	0.000
210	A	214	GLN	0	-0.034	-0.023	35.189	-0.005	-0.005	0.000	0.000	0.000	0.000
211	A	215	TYR	0	0.018	0.019	28.865	-0.003	-0.003	0.000	0.000	0.000	0.000
212	A	216	ASP	-1	-0.749	-0.859	35.671	0.021	0.021	0.000	0.000	0.000	0.000
213	A	217	THR	0	-0.147	-0.071	38.328	-0.005	-0.005	0.000	0.000	0.000	0.000
214	A	218	THR	0	-0.070	-0.056	35.201	-0.003	-0.003	0.000	0.000	0.000	0.000
215	A	219	LEU	0	-0.058	-0.016	33.570	-0.006	-0.006	0.000	0.000	0.000	0.000
216	A	220	VAL	0	-0.029	-0.018	37.559	0.001	0.001	0.000	0.000	0.000	0.000
217	A	221	GLN	0	0.033	0.019	39.426	0.001	0.001	0.000	0.000	0.000	0.000
218	A	222	VAL	0	0.022	0.022	38.593	-0.003	-0.003	0.000	0.000	0.000	0.000
219	A	223	PHE	0	0.010	0.013	41.433	-0.002	-0.002	0.000	0.000	0.000	0.000
220	A	224	PRO	0	0.036	0.011	44.781	0.003	0.003	0.000	0.000	0.000	0.000
221	A	225	GLN	0	-0.049	-0.025	46.829	0.003	0.003	0.000	0.000	0.000	0.000
222	A	226	THR	0	-0.046	-0.029	47.052	0.000	0.000	0.000	0.000	0.000	0.000
223	A	227	ALA	0	-0.047	-0.030	42.972	0.003	0.003	0.000	0.000	0.000	0.000
224	A	228	PRO	0	-0.035	0.012	43.463	-0.001	-0.001	0.000	0.000	0.000	0.000
225	A	229	GLY	0	-0.003	-0.005	42.089	0.004	0.004	0.000	0.000	0.000	0.000
226	A	230	ASN	0	-0.008	-0.023	36.630	-0.005	-0.005	0.000	0.000	0.000	0.000
227	A	231	PHE	0	-0.007	-0.006	33.016	0.005	0.005	0.000	0.000	0.000	0.000
228	A	232	THR	0	0.006	-0.001	37.263	-0.004	-0.004	0.000	0.000	0.000	0.000
229	A	233	TRP	0	-0.071	-0.033	37.681	0.008	0.008	0.000	0.000	0.000	0.000
230	A	234	VAL	0	0.016	0.010	36.741	-0.003	-0.003	0.000	0.000	0.000	0.000
231	A	235	ASP	-1	-0.809	-0.906	38.345	0.082	0.082	0.000	0.000	0.000	0.000
232	A	236	GLU	-1	-0.853	-0.898	38.001	0.101	0.101	0.000	0.000	0.000	0.000
233	A	237	THR	0	0.047	0.022	33.479	0.004	0.004	0.000	0.000	0.000	0.000
234	A	238	ARG	1	0.750	0.875	35.152	-0.085	-0.085	0.000	0.000	0.000	0.000
235	A	239	GLN	0	0.017	0.024	31.661	0.010	0.010	0.000	0.000	0.000	0.000
236	A	240	TRP	0	0.005	0.002	35.286	-0.008	-0.008	0.000	0.000	0.000	0.000
237	A	241	MET	0	0.003	0.006	30.693	0.008	0.008	0.000	0.000	0.000	0.000
238	A	242	TRP	0	0.014	-0.025	30.228	-0.005	-0.005	0.000	0.000	0.000	0.000
239	A	243	THR	0	-0.064	-0.027	33.460	0.006	0.006	0.000	0.000	0.000	0.000
240	A	244	THR	0	-0.022	-0.027	33.543	-0.003	-0.003	0.000	0.000	0.000	0.000
241	A	245	PHE	0	0.018	0.012	34.646	-0.005	-0.005	0.000	0.000	0.000	0.000
242	A	246	TYR	0	0.020	0.016	38.987	0.002	0.002	0.000	0.000	0.000	0.000
243	A	247	PRO	0	0.011	0.001	39.177	0.003	0.003	0.000	0.000	0.000	0.000
244	A	248	TYR	0	-0.030	-0.015	39.170	0.005	0.005	0.000	0.000	0.000	0.000
245	A	249	GLN	0	-0.052	-0.057	36.118	0.002	0.002	0.000	0.000	0.000	0.000
246	A	250	TRP	0	0.002	0.000	32.157	0.002	0.002	0.000	0.000	0.000	0.000
247	A	251	ASP	-1	-0.750	-0.848	30.119	0.027	0.027	0.000	0.000	0.000	0.000
248	A	252	LEU	0	-0.001	-0.005	25.946	0.013	0.013	0.000	0.000	0.000	0.000
249	A	253	ASN	0	-0.020	-0.007	22.309	-0.036	-0.036	0.000	0.000	0.000	0.000
250	A	254	TRP	0	0.023	-0.003	21.681	0.016	0.016	0.000	0.000	0.000	0.000
251	A	255	SER	0	-0.062	-0.033	19.918	-0.013	-0.013	0.000	0.000	0.000	0.000
252	A	256	ASN	0	-0.026	-0.022	18.196	0.044	0.044	0.000	0.000	0.000	0.000
253	A	257	PRO	0	0.046	0.017	13.701	-0.029	-0.029	0.000	0.000	0.000	0.000
254	A	258	ALA	0	-0.007	-0.005	16.195	-0.020	-0.020	0.000	0.000	0.000	0.000
255	A	259	VAL	0	0.003	0.023	18.021	-0.019	-0.019	0.000	0.000	0.000	0.000
256	A	260	PHE	0	0.000	0.005	17.417	-0.027	-0.027	0.000	0.000	0.000	0.000
257	A	261	GLY	0	-0.004	-0.016	17.822	-0.021	-0.021	0.000	0.000	0.000	0.000
258	A	262	GLU	-1	-0.768	-0.869	18.520	0.206	0.206	0.000	0.000	0.000	0.000
259	A	263	MET	0	-0.022	0.015	21.874	-0.014	-0.014	0.000	0.000	0.000	0.000
260	A	264	ALA	0	-0.015	-0.013	20.004	-0.018	-0.018	0.000	0.000	0.000	0.000
261	A	265	LEU	0	-0.062	-0.019	19.493	-0.016	-0.016	0.000	0.000	0.000	0.000
262	A	266	ALA	0	0.098	0.049	22.886	-0.013	-0.013	0.000	0.000	0.000	0.000
263	A	267	MET	0	-0.037	-0.001	23.975	-0.009	-0.009	0.000	0.000	0.000	0.000
264	A	268	LEU	0	-0.010	-0.014	22.057	-0.011	-0.011	0.000	0.000	0.000	0.000
265	A	269	GLU	-1	-0.925	-0.969	25.970	0.073	0.073	0.000	0.000	0.000	0.000
266	A	270	LEU	0	-0.003	-0.002	28.317	-0.004	-0.004	0.000	0.000	0.000	0.000
267	A	271	ALA	0	0.011	0.010	28.678	-0.004	-0.004	0.000	0.000	0.000	0.000
268	A	272	ASN	0	-0.046	-0.023	27.117	-0.019	-0.019	0.000	0.000	0.000	0.000
269	A	273	LEU	0	-0.026	-0.016	31.121	0.002	0.002	0.000	0.000	0.000	0.000
270	A	274	GLY	0	-0.026	-0.004	33.670	0.000	0.000	0.000	0.000	0.000	0.000
271	A	275	VAL	0	0.008	0.005	33.086	-0.003	-0.003	0.000	0.000	0.000	0.000
272	A	276	GLU	-1	-0.770	-0.865	33.332	-0.057	-0.057	0.000	0.000	0.000	0.000
273	A	277	ALA	0	-0.015	-0.003	33.410	-0.010	-0.010	0.000	0.000	0.000	0.000
274	A	278	PHE	0	0.049	0.014	29.350	0.008	0.008	0.000	0.000	0.000	0.000
275	A	279	ARG	1	0.819	0.886	32.688	0.018	0.018	0.000	0.000	0.000	0.000
276	A	280	LEU	0	-0.008	-0.001	27.943	0.008	0.008	0.000	0.000	0.000	0.000
277	A	281	ASP	-1	-0.765	-0.905	31.675	-0.022	-0.022	0.000	0.000	0.000	0.000
278	A	282	SER	0	-0.028	-0.037	31.819	0.004	0.004	0.000	0.000	0.000	0.000
279	A	283	THR	0	0.027	0.011	29.780	0.002	0.002	0.000	0.000	0.000	0.000
280	A	284	ALA	0	-0.004	0.009	29.547	-0.004	-0.004	0.000	0.000	0.000	0.000
281	A	285	TYR	0	0.042	0.009	30.738	-0.005	-0.005	0.000	0.000	0.000	0.000
282	A	286	LEU	0	-0.020	0.015	25.771	0.008	0.008	0.000	0.000	0.000	0.000
283	A	287	TRP	0	-0.030	-0.013	19.028	0.007	0.007	0.000	0.000	0.000	0.000
284	A	288	LYS	1	0.846	0.917	25.739	-0.018	-0.018	0.000	0.000	0.000	0.000
285	A	289	ARG	1	0.790	0.849	23.839	0.082	0.082	0.000	0.000	0.000	0.000
286	A	290	PRO	0	0.015	0.003	27.510	-0.002	-0.002	0.000	0.000	0.000	0.000
287	A	291	GLY	0	0.019	0.012	30.464	-0.009	-0.009	0.000	0.000	0.000	0.000
288	A	292	THR	0	-0.041	-0.029	30.911	-0.009	-0.009	0.000	0.000	0.000	0.000
289	A	293	ASN	0	0.079	0.034	33.556	0.005	0.005	0.000	0.000	0.000	0.000
290	A	294	CYS	0	-0.087	0.008	30.608	0.007	0.007	0.000	0.000	0.000	0.000
291	A	295	MET	0	0.042	0.032	31.604	0.003	0.003	0.000	0.000	0.000	0.000
292	A	296	ASN	0	-0.008	-0.010	31.143	-0.004	-0.004	0.000	0.000	0.000	0.000
293	A	297	GLN	0	0.004	0.021	26.662	-0.013	-0.013	0.000	0.000	0.000	0.000
294	A	298	PRO	0	0.006	-0.011	24.556	-0.004	-0.004	0.000	0.000	0.000	0.000
295	A	299	GLU	-1	-0.715	-0.839	21.201	-0.117	-0.117	0.000	0.000	0.000	0.000
296	A	300	ALA	0	0.026	0.024	22.655	0.000	0.000	0.000	0.000	0.000	0.000
297	A	301	HIS	1	0.837	0.899	25.080	0.123	0.123	0.000	0.000	0.000	0.000
298	A	302	THR	0	-0.009	0.008	18.622	-0.008	-0.008	0.000	0.000	0.000	0.000
299	A	303	ILE	0	0.049	0.029	20.473	-0.018	-0.018	0.000	0.000	0.000	0.000
300	A	304	LEU	0	0.006	0.008	21.663	-0.001	-0.001	0.000	0.000	0.000	0.000
301	A	305	VAL	0	-0.023	-0.012	20.483	-0.004	-0.004	0.000	0.000	0.000	0.000
302	A	306	ALA	0	0.004	0.014	17.975	-0.021	-0.021	0.000	0.000	0.000	0.000
303	A	307	LEU	0	0.003	-0.011	19.606	0.000	0.000	0.000	0.000	0.000	0.000
304	A	308	ARG	1	0.771	0.873	22.291	0.191	0.191	0.000	0.000	0.000	0.000
305	A	309	ALA	0	-0.008	-0.005	19.246	-0.003	-0.003	0.000	0.000	0.000	0.000
306	A	310	VAL	0	0.010	-0.005	18.491	-0.015	-0.015	0.000	0.000	0.000	0.000
307	A	311	ALA	0	0.014	0.016	20.655	0.007	0.007	0.000	0.000	0.000	0.000
308	A	312	ASP	-1	-0.811	-0.897	22.536	-0.223	-0.223	0.000	0.000	0.000	0.000
309	A	313	ILE	0	-0.052	-0.027	17.452	-0.015	-0.015	0.000	0.000	0.000	0.000
310	A	314	VAL	0	-0.029	-0.020	21.056	0.005	0.005	0.000	0.000	0.000	0.000
311	A	315	ALA	0	-0.034	-0.012	23.718	0.018	0.018	0.000	0.000	0.000	0.000
312	A	316	PRO	0	0.003	0.009	26.005	0.004	0.004	0.000	0.000	0.000	0.000
313	A	317	SER	0	-0.100	-0.072	28.040	0.004	0.004	0.000	0.000	0.000	0.000
314	A	318	VAL	0	-0.019	-0.007	29.232	0.007	0.007	0.000	0.000	0.000	0.000
315	A	319	VAL	0	-0.047	-0.025	30.335	-0.011	-0.011	0.000	0.000	0.000	0.000
316	A	320	MET	0	0.007	0.001	26.197	0.014	0.014	0.000	0.000	0.000	0.000
317	A	321	LYS	1	0.812	0.874	30.778	0.039	0.039	0.000	0.000	0.000	0.000
318	A	322	ALA	0	0.030	0.015	32.604	0.006	0.006	0.000	0.000	0.000	0.000
319	A	323	GLU	-1	-0.902	-0.949	33.608	-0.030	-0.030	0.000	0.000	0.000	0.000
320	A	324	ALA	0	0.011	-0.001	34.869	0.001	0.001	0.000	0.000	0.000	0.000
321	A	325	ILE	0	-0.025	0.000	36.819	-0.004	-0.004	0.000	0.000	0.000	0.000
322	A	326	VAL	0	-0.003	0.009	37.533	0.003	0.003	0.000	0.000	0.000	0.000
323	A	327	PRO	0	0.018	0.002	40.773	-0.001	-0.001	0.000	0.000	0.000	0.000
324	A	328	MET	0	-0.004	0.010	40.773	-0.005	-0.005	0.000	0.000	0.000	0.000
325	A	329	ALA	0	-0.015	-0.016	40.206	-0.006	-0.006	0.000	0.000	0.000	0.000
326	A	330	GLU	-1	-0.911	-0.970	37.033	-0.066	-0.066	0.000	0.000	0.000	0.000
327	A	331	LEU	0	-0.005	0.010	35.551	-0.005	-0.005	0.000	0.000	0.000	0.000
328	A	332	PRO	0	-0.036	-0.015	34.527	-0.007	-0.007	0.000	0.000	0.000	0.000
329	A	333	PRO	0	0.006	-0.008	30.723	-0.010	-0.010	0.000	0.000	0.000	0.000
330	A	334	TYR	0	0.000	-0.009	29.749	-0.011	-0.011	0.000	0.000	0.000	0.000
331	A	335	PHE	0	-0.017	0.013	30.254	-0.002	-0.002	0.000	0.000	0.000	0.000
332	A	336	GLY	0	0.058	0.042	27.498	-0.016	-0.016	0.000	0.000	0.000	0.000
333	A	337	SER	0	-0.060	-0.057	26.676	0.013	0.013	0.000	0.000	0.000	0.000
334	A	338	GLY	0	0.025	0.011	25.870	-0.019	-0.019	0.000	0.000	0.000	0.000
335	A	339	VAL	0	-0.006	-0.014	21.502	0.016	0.016	0.000	0.000	0.000	0.000
336	A	340	GLN	0	0.072	0.035	19.511	0.000	0.000	0.000	0.000	0.000	0.000
337	A	341	ARG	1	0.880	0.965	24.598	0.184	0.184	0.000	0.000	0.000	0.000
338	A	342	GLY	0	0.015	0.006	28.486	-0.008	-0.008	0.000	0.000	0.000	0.000
339	A	343	HIS	0	-0.109	-0.056	23.740	-0.001	-0.001	0.000	0.000	0.000	0.000
340	A	344	GLU	-1	-0.740	-0.870	24.473	-0.151	-0.151	0.000	0.000	0.000	0.000
341	A	345	CYS	0	-0.032	0.002	26.803	0.006	0.006	0.000	0.000	0.000	0.000
342	A	346	HIS	0	0.046	0.037	29.181	0.001	0.001	0.000	0.000	0.000	0.000
343	A	347	LEU	0	-0.031	-0.016	32.521	0.003	0.003	0.000	0.000	0.000	0.000
344	A	348	ALA	0	0.057	0.029	34.534	0.000	0.000	0.000	0.000	0.000	0.000
345	A	349	TYR	0	0.073	0.027	36.964	0.000	0.000	0.000	0.000	0.000	0.000
346	A	350	HIS	0	-0.007	-0.002	40.454	0.002	0.002	0.000	0.000	0.000	0.000
347	A	351	SER	0	0.048	0.009	42.455	0.004	0.004	0.000	0.000	0.000	0.000
348	A	352	THR	0	0.011	0.014	44.707	0.002	0.002	0.000	0.000	0.000	0.000
349	A	353	LEU	0	0.021	0.006	46.535	0.002	0.002	0.000	0.000	0.000	0.000
350	A	354	MET	0	-0.040	0.010	47.512	0.003	0.003	0.000	0.000	0.000	0.000
351	A	355	ALA	0	0.057	0.014	49.007	0.003	0.003	0.000	0.000	0.000	0.000
352	A	356	ALA	0	0.009	0.008	50.630	0.002	0.002	0.000	0.000	0.000	0.000
353	A	357	GLY	0	0.014	0.015	52.362	0.001	0.001	0.000	0.000	0.000	0.000
354	A	358	TRP	0	-0.011	-0.026	52.634	0.002	0.002	0.000	0.000	0.000	0.000
355	A	359	SER	0	0.019	0.000	54.161	0.002	0.002	0.000	0.000	0.000	0.000
356	A	360	ALA	0	-0.025	0.003	56.432	0.001	0.001	0.000	0.000	0.000	0.000
357	A	361	LEU	0	-0.025	-0.015	58.311	0.001	0.001	0.000	0.000	0.000	0.000
358	A	362	ALA	0	-0.035	-0.015	59.736	0.001	0.001	0.000	0.000	0.000	0.000
359	A	363	LEU	0	-0.025	-0.019	58.723	0.001	0.001	0.000	0.000	0.000	0.000
360	A	364	GLN	0	-0.029	-0.019	62.368	-0.001	-0.001	0.000	0.000	0.000	0.000
361	A	365	ARG	1	0.747	0.839	58.534	0.037	0.037	0.000	0.000	0.000	0.000
362	A	366	GLY	0	0.034	0.022	58.611	-0.001	-0.001	0.000	0.000	0.000	0.000
363	A	367	ASP	-1	-0.753	-0.861	57.409	-0.042	-0.042	0.000	0.000	0.000	0.000
364	A	368	ILE	0	0.010	0.021	53.825	-0.003	-0.003	0.000	0.000	0.000	0.000
365	A	369	LEU	0	-0.004	0.003	52.559	-0.002	-0.002	0.000	0.000	0.000	0.000
366	A	370	GLN	0	-0.052	-0.035	52.695	-0.002	-0.002	0.000	0.000	0.000	0.000
367	A	371	ASP	-1	-0.835	-0.903	52.093	-0.059	-0.059	0.000	0.000	0.000	0.000
368	A	372	VAL	0	0.018	0.006	47.882	-0.003	-0.003	0.000	0.000	0.000	0.000
369	A	373	ILE	0	-0.030	-0.012	47.968	-0.004	-0.004	0.000	0.000	0.000	0.000
370	A	374	ALA	0	-0.062	-0.021	48.381	-0.004	-0.004	0.000	0.000	0.000	0.000
371	A	375	HIS	0	-0.060	-0.032	46.608	-0.006	-0.006	0.000	0.000	0.000	0.000
372	A	376	SER	0	0.002	-0.012	44.437	-0.001	-0.001	0.000	0.000	0.000	0.000
373	A	377	PRO	0	-0.031	-0.010	39.395	-0.004	-0.004	0.000	0.000	0.000	0.000
374	A	378	PRO	0	-0.036	-0.009	38.852	0.001	0.001	0.000	0.000	0.000	0.000
375	A	379	LEU	0	0.020	0.016	37.308	-0.007	-0.007	0.000	0.000	0.000	0.000
376	A	380	PRO	0	-0.060	-0.032	32.719	-0.004	-0.004	0.000	0.000	0.000	0.000
377	A	381	PRO	0	0.023	-0.004	32.956	0.007	0.007	0.000	0.000	0.000	0.000
378	A	382	ASN	0	-0.027	-0.017	30.977	0.002	0.002	0.000	0.000	0.000	0.000
379	A	383	CYS	0	-0.005	0.015	32.696	-0.002	-0.002	0.000	0.000	0.000	0.000
380	A	384	ALA	0	-0.021	-0.020	34.993	0.003	0.003	0.000	0.000	0.000	0.000
381	A	385	TRP	0	0.031	0.011	37.762	0.000	0.000	0.000	0.000	0.000	0.000
382	A	386	LEU	0	-0.009	0.015	38.272	0.002	0.002	0.000	0.000	0.000	0.000
383	A	387	SER	0	-0.036	-0.030	42.011	-0.001	-0.001	0.000	0.000	0.000	0.000
384	A	388	TYR	0	0.017	-0.008	44.198	0.002	0.002	0.000	0.000	0.000	0.000
385	A	389	VAL	0	0.033	0.033	47.959	-0.001	-0.001	0.000	0.000	0.000	0.000
386	A	390	ARG	1	0.834	0.914	49.809	0.021	0.021	0.000	0.000	0.000	0.000
387	A	391	CYS	0	-0.023	-0.005	45.730	-0.002	-0.002	0.000	0.000	0.000	0.000
388	A	392	HIS	0	0.086	0.053	42.754	0.000	0.000	0.000	0.000	0.000	0.000
389	A	393	ASP	-1	-0.805	-0.892	43.988	-0.007	-0.007	0.000	0.000	0.000	0.000
390	A	394	ASP	-1	-0.840	-0.936	47.512	-0.016	-0.016	0.000	0.000	0.000	0.000
391	A	395	ILE	0	-0.046	-0.029	48.456	-0.003	-0.003	0.000	0.000	0.000	0.000
392	A	396	GLY	0	0.061	0.039	47.122	0.001	0.001	0.000	0.000	0.000	0.000
393	A	397	TRP	0	-0.008	-0.041	47.798	-0.005	-0.005	0.000	0.000	0.000	0.000
394	A	398	ASN	0	0.025	0.011	44.455	0.000	0.000	0.000	0.000	0.000	0.000
395	A	399	VAL	0	-0.030	-0.005	43.885	-0.003	-0.003	0.000	0.000	0.000	0.000
396	A	400	LEU	0	-0.001	0.012	46.031	-0.004	-0.004	0.000	0.000	0.000	0.000
397	A	401	GLN	0	-0.014	-0.015	47.882	0.003	0.003	0.000	0.000	0.000	0.000
398	A	402	HIS	0	-0.050	-0.010	46.862	0.002	0.002	0.000	0.000	0.000	0.000
399	A	403	GLU	-1	-0.776	-0.923	47.542	-0.053	-0.053	0.000	0.000	0.000	0.000
400	A	404	ALA	0	-0.025	-0.004	51.442	0.001	0.001	0.000	0.000	0.000	0.000
401	A	405	ALA	0	-0.010	-0.005	52.164	0.002	0.002	0.000	0.000	0.000	0.000
402	A	406	GLY	0	0.004	0.013	53.963	0.001	0.001	0.000	0.000	0.000	0.000
403	A	407	THR	0	-0.024	-0.027	52.794	-0.002	-0.002	0.000	0.000	0.000	0.000
404	A	408	ALA	0	-0.041	-0.030	55.627	0.002	0.002	0.000	0.000	0.000	0.000
405	A	409	ALA	0	-0.038	-0.016	56.999	0.001	0.001	0.000	0.000	0.000	0.000
406	A	410	GLN	0	-0.022	-0.026	54.954	0.001	0.001	0.000	0.000	0.000	0.000
407	A	411	PRO	0	0.018	0.023	57.651	0.000	0.000	0.000	0.000	0.000	0.000
408	A	412	PRO	0	0.052	0.045	57.139	0.000	0.000	0.000	0.000	0.000	0.000
409	A	413	PHE	0	-0.018	-0.020	53.664	0.002	0.002	0.000	0.000	0.000	0.000
410	A	414	SER	0	0.020	0.020	57.046	0.000	0.000	0.000	0.000	0.000	0.000
411	A	415	LEU	0	0.075	0.025	51.545	0.001	0.001	0.000	0.000	0.000	0.000
412	A	416	ARG	1	0.862	0.920	54.163	0.019	0.019	0.000	0.000	0.000	0.000
413	A	417	GLU	-1	-0.917	-0.950	57.960	-0.023	-0.023	0.000	0.000	0.000	0.000
414	A	418	VAL	0	0.017	0.008	56.560	0.001	0.001	0.000	0.000	0.000	0.000
415	A	419	ALA	0	0.022	0.016	55.782	0.001	0.001	0.000	0.000	0.000	0.000
416	A	420	GLN	0	-0.034	-0.027	57.599	0.001	0.001	0.000	0.000	0.000	0.000
417	A	421	PHE	0	-0.002	0.005	61.141	0.001	0.001	0.000	0.000	0.000	0.000
418	A	422	TYR	0	-0.001	-0.027	57.923	0.001	0.001	0.000	0.000	0.000	0.000
419	A	423	ALA	0	-0.045	-0.010	59.144	0.001	0.001	0.000	0.000	0.000	0.000
420	A	424	ASN	0	-0.024	-0.012	60.805	0.001	0.001	0.000	0.000	0.000	0.000
421	A	425	ALA	0	-0.012	0.004	63.292	0.001	0.001	0.000	0.000	0.000	0.000
422	A	426	VAL	0	-0.003	-0.015	64.906	0.000	0.000	0.000	0.000	0.000	0.000
423	A	427	PRO	0	-0.021	-0.021	67.541	0.000	0.000	0.000	0.000	0.000	0.000
424	A	428	GLY	0	0.012	0.008	71.007	-0.001	-0.001	0.000	0.000	0.000	0.000
425	A	429	SER	0	-0.042	-0.009	64.418	-0.001	-0.001	0.000	0.000	0.000	0.000
426	A	430	TYR	0	0.025	0.005	63.043	0.001	0.001	0.000	0.000	0.000	0.000
427	A	431	ALA	0	-0.013	0.016	61.573	0.000	0.000	0.000	0.000	0.000	0.000
428	A	432	ARG	1	0.726	0.823	62.300	0.013	0.013	0.000	0.000	0.000	0.000
429	A	433	GLY	0	0.076	0.038	58.739	0.000	0.000	0.000	0.000	0.000	0.000
430	A	434	GLU	-1	-0.878	-0.933	57.735	-0.003	-0.003	0.000	0.000	0.000	0.000
431	A	435	SER	0	-0.021	-0.018	56.294	-0.002	-0.002	0.000	0.000	0.000	0.000
432	A	436	PHE	0	-0.037	-0.024	48.679	0.002	0.002	0.000	0.000	0.000	0.000
433	A	437	GLN	0	-0.033	-0.019	50.258	0.000	0.000	0.000	0.000	0.000	0.000
434	A	438	SER	0	-0.035	-0.023	52.344	0.000	0.000	0.000	0.000	0.000	0.000
435	A	439	SER	0	-0.020	-0.021	51.303	0.000	0.000	0.000	0.000	0.000	0.000
436	A	440	GLY	0	0.049	0.034	47.602	0.003	0.003	0.000	0.000	0.000	0.000
437	A	441	ASP	-1	-0.852	-0.890	46.707	-0.017	-0.017	0.000	0.000	0.000	0.000
438	A	442	GLY	0	0.055	0.026	48.893	0.001	0.001	0.000	0.000	0.000	0.000
439	A	443	VAL	0	-0.076	-0.049	51.120	0.000	0.000	0.000	0.000	0.000	0.000
440	A	444	HIS	0	-0.021	-0.002	51.510	0.001	0.001	0.000	0.000	0.000	0.000
441	A	445	GLY	0	0.077	0.054	51.020	-0.001	-0.001	0.000	0.000	0.000	0.000
442	A	446	THR	0	-0.059	-0.027	51.912	0.001	0.001	0.000	0.000	0.000	0.000
443	A	447	ASN	0	0.101	0.044	52.650	-0.002	-0.002	0.000	0.000	0.000	0.000
444	A	448	GLY	0	0.045	0.014	54.399	0.000	0.000	0.000	0.000	0.000	0.000
445	A	449	MET	0	-0.013	0.018	53.968	-0.001	-0.001	0.000	0.000	0.000	0.000
446	A	450	SER	0	-0.003	-0.047	54.400	0.000	0.000	0.000	0.000	0.000	0.000
447	A	451	ALA	0	0.013	0.012	56.878	0.000	0.000	0.000	0.000	0.000	0.000
448	A	452	ALA	0	-0.010	-0.004	59.866	0.000	0.000	0.000	0.000	0.000	0.000
449	A	453	LEU	0	-0.011	0.015	55.579	0.000	0.000	0.000	0.000	0.000	0.000
450	A	454	VAL	0	-0.001	-0.013	59.324	0.000	0.000	0.000	0.000	0.000	0.000
451	A	455	GLY	0	0.026	0.022	61.762	0.000	0.000	0.000	0.000	0.000	0.000
452	A	456	VAL	0	-0.035	-0.020	63.435	0.001	0.001	0.000	0.000	0.000	0.000
453	A	457	GLN	0	-0.042	-0.028	63.685	0.001	0.001	0.000	0.000	0.000	0.000
454	A	458	ALA	0	0.063	0.036	66.186	0.001	0.001	0.000	0.000	0.000	0.000
455	A	459	ALA	0	-0.037	-0.018	68.504	0.000	0.000	0.000	0.000	0.000	0.000
456	A	460	HIS	0	-0.013	-0.013	67.209	0.001	0.001	0.000	0.000	0.000	0.000
457	A	461	GLU	-1	-0.838	-0.890	67.963	-0.009	-0.009	0.000	0.000	0.000	0.000
458	A	462	HIS	0	-0.040	-0.014	72.148	0.001	0.001	0.000	0.000	0.000	0.000
459	A	463	ALA	0	-0.026	-0.006	74.327	0.000	0.000	0.000	0.000	0.000	0.000
460	A	464	ASP	-1	-0.774	-0.869	73.885	-0.015	-0.015	0.000	0.000	0.000	0.000
461	A	465	ALA	0	0.040	-0.001	73.028	-0.001	-0.001	0.000	0.000	0.000	0.000
462	A	466	ALA	0	-0.010	-0.007	72.741	-0.001	-0.001	0.000	0.000	0.000	0.000
463	A	467	ALA	0	-0.041	-0.025	70.602	-0.001	-0.001	0.000	0.000	0.000	0.000
464	A	468	ALA	0	0.022	0.008	68.566	-0.001	-0.001	0.000	0.000	0.000	0.000
465	A	469	ALA	0	-0.030	-0.006	67.682	-0.001	-0.001	0.000	0.000	0.000	0.000
466	A	470	ARG	1	0.905	0.941	67.484	0.017	0.017	0.000	0.000	0.000	0.000
467	A	471	ALA	0	-0.002	0.007	64.919	-0.001	-0.001	0.000	0.000	0.000	0.000
468	A	472	VAL	0	0.011	-0.007	63.381	-0.001	-0.001	0.000	0.000	0.000	0.000
469	A	473	ASP	-1	-0.842	-0.901	62.771	-0.026	-0.026	0.000	0.000	0.000	0.000
470	A	474	ARG	1	0.838	0.922	61.577	0.020	0.020	0.000	0.000	0.000	0.000
471	A	475	LEU	0	-0.015	0.005	57.314	-0.001	-0.001	0.000	0.000	0.000	0.000
472	A	476	VAL	0	0.000	-0.009	57.803	-0.002	-0.002	0.000	0.000	0.000	0.000
473	A	477	LEU	0	-0.051	-0.011	57.925	-0.002	-0.002	0.000	0.000	0.000	0.000
474	A	478	LEU	0	0.001	0.003	55.078	-0.002	-0.002	0.000	0.000	0.000	0.000
475	A	479	TYR	0	-0.012	-0.049	50.856	-0.003	-0.003	0.000	0.000	0.000	0.000
476	A	480	ALA	0	-0.025	-0.005	53.245	-0.003	-0.003	0.000	0.000	0.000	0.000
477	A	481	VAL	0	0.007	0.002	51.590	-0.003	-0.003	0.000	0.000	0.000	0.000
478	A	482	SER	0	-0.020	-0.005	49.311	-0.003	-0.003	0.000	0.000	0.000	0.000
479	A	483	LEU	0	-0.011	-0.021	48.898	-0.003	-0.003	0.000	0.000	0.000	0.000
480	A	484	ALA	0	0.022	0.020	50.117	-0.003	-0.003	0.000	0.000	0.000	0.000
481	A	485	MET	0	0.019	0.031	45.179	-0.004	-0.004	0.000	0.000	0.000	0.000
482	A	486	PRO	0	-0.020	0.000	42.720	0.000	0.000	0.000	0.000	0.000	0.000
483	A	487	GLY	0	0.043	0.000	41.479	-0.004	-0.004	0.000	0.000	0.000	0.000
484	A	488	VAL	0	-0.013	0.015	40.692	0.002	0.002	0.000	0.000	0.000	0.000
485	A	489	PRO	0	-0.030	-0.003	43.376	0.002	0.002	0.000	0.000	0.000	0.000
486	A	490	LEU	0	-0.013	-0.013	42.980	0.001	0.001	0.000	0.000	0.000	0.000
487	A	491	ILE	0	0.000	-0.005	46.485	0.001	0.001	0.000	0.000	0.000	0.000
488	A	492	TYR	0	-0.027	-0.032	47.847	0.000	0.000	0.000	0.000	0.000	0.000
489	A	493	MET	0	-0.014	-0.002	49.667	0.001	0.001	0.000	0.000	0.000	0.000
490	A	494	GLY	0	0.052	0.019	51.522	0.002	0.002	0.000	0.000	0.000	0.000
491	A	495	ASP	-1	-0.733	-0.822	53.711	-0.022	-0.022	0.000	0.000	0.000	0.000
492	A	496	GLU	-1	-0.781	-0.854	54.171	-0.020	-0.020	0.000	0.000	0.000	0.000
493	A	497	LEU	0	-0.053	-0.039	56.508	0.000	0.000	0.000	0.000	0.000	0.000
494	A	498	ALA	0	-0.028	-0.024	58.927	0.001	0.001	0.000	0.000	0.000	0.000
495	A	499	LEU	0	-0.026	0.002	56.529	0.001	0.001	0.000	0.000	0.000	0.000
496	A	500	PRO	0	-0.001	-0.004	59.214	-0.001	-0.001	0.000	0.000	0.000	0.000
497	A	501	ASN	0	0.039	0.004	58.394	-0.001	-0.001	0.000	0.000	0.000	0.000
498	A	502	ASP	-1	-0.852	-0.922	56.988	0.002	0.002	0.000	0.000	0.000	0.000
499	A	503	THR	0	0.056	0.008	58.523	0.000	0.000	0.000	0.000	0.000	0.000
500	A	504	ALA	0	-0.024	0.009	60.532	0.001	0.001	0.000	0.000	0.000	0.000
501	A	505	TYR	0	-0.067	-0.052	55.867	0.002	0.002	0.000	0.000	0.000	0.000
502	A	506	LEU	0	0.004	0.007	57.939	0.002	0.002	0.000	0.000	0.000	0.000
503	A	507	ASP	-1	-0.934	-0.978	60.460	0.007	0.007	0.000	0.000	0.000	0.000
504	A	508	ASP	-1	-0.836	-0.889	56.201	0.015	0.015	0.000	0.000	0.000	0.000
505	A	509	ALA	0	-0.038	-0.042	57.653	0.000	0.000	0.000	0.000	0.000	0.000
506	A	510	GLN	0	-0.051	-0.020	49.999	0.000	0.000	0.000	0.000	0.000	0.000
507	A	511	ARG	1	0.809	0.886	52.386	-0.008	-0.008	0.000	0.000	0.000	0.000
508	A	512	ARG	1	0.929	0.982	54.037	-0.015	-0.015	0.000	0.000	0.000	0.000
509	A	513	HIS	0	-0.037	-0.011	49.623	-0.002	-0.002	0.000	0.000	0.000	0.000
510	A	514	GLU	-1	-0.811	-0.881	48.558	0.000	0.000	0.000	0.000	0.000	0.000
511	A	515	GLY	0	0.068	0.014	52.250	-0.001	-0.001	0.000	0.000	0.000	0.000
512	A	516	ARG	1	0.784	0.864	44.447	0.001	0.001	0.000	0.000	0.000	0.000
513	A	517	TRP	0	-0.030	-0.036	49.094	-0.002	-0.002	0.000	0.000	0.000	0.000
514	A	518	LEU	0	-0.018	0.025	53.218	-0.001	-0.001	0.000	0.000	0.000	0.000
515	A	519	HIS	0	-0.027	0.007	49.635	-0.001	-0.001	0.000	0.000	0.000	0.000
516	A	520	ARG	1	0.897	0.960	46.325	0.001	0.001	0.000	0.000	0.000	0.000
517	A	521	PRO	0	0.068	0.045	52.495	0.003	0.003	0.000	0.000	0.000	0.000
518	A	522	ALA	0	-0.007	-0.005	53.963	0.000	0.000	0.000	0.000	0.000	0.000
519	A	523	MET	0	-0.013	-0.012	54.171	-0.001	-0.001	0.000	0.000	0.000	0.000
520	A	524	ALA	0	0.028	0.026	56.207	0.001	0.001	0.000	0.000	0.000	0.000
521	A	525	TRP	0	-0.006	-0.034	53.809	-0.002	-0.002	0.000	0.000	0.000	0.000
522	A	526	GLU	-1	-0.861	-0.939	60.060	-0.006	-0.006	0.000	0.000	0.000	0.000
523	A	527	LEU	0	-0.017	-0.006	61.776	-0.001	-0.001	0.000	0.000	0.000	0.000
524	A	528	ALA	0	0.038	0.019	58.507	-0.001	-0.001	0.000	0.000	0.000	0.000
525	A	529	ALA	0	-0.061	-0.022	60.450	-0.001	-0.001	0.000	0.000	0.000	0.000
526	A	530	GLN	0	-0.029	-0.019	63.289	-0.001	-0.001	0.000	0.000	0.000	0.000
527	A	531	ARG	1	0.853	0.907	58.928	0.016	0.016	0.000	0.000	0.000	0.000
528	A	532	HIS	1	0.796	0.873	60.583	0.018	0.018	0.000	0.000	0.000	0.000
529	A	533	ASP	-1	-0.829	-0.874	65.076	-0.014	-0.014	0.000	0.000	0.000	0.000
530	A	534	ALA	0	0.023	0.007	68.140	0.000	0.000	0.000	0.000	0.000	0.000
531	A	535	SER	0	-0.073	-0.042	69.328	0.000	0.000	0.000	0.000	0.000	0.000
532	A	536	THR	0	-0.020	-0.015	67.305	0.001	0.001	0.000	0.000	0.000	0.000
533	A	537	LEU	0	0.025	0.016	64.102	-0.001	-0.001	0.000	0.000	0.000	0.000
534	A	538	ALA	0	0.052	0.028	62.556	-0.001	-0.001	0.000	0.000	0.000	0.000
535	A	539	GLY	0	0.013	0.011	62.576	-0.001	-0.001	0.000	0.000	0.000	0.000
536	A	540	THR	0	-0.020	-0.014	64.342	-0.002	-0.002	0.000	0.000	0.000	0.000
537	A	541	VAL	0	-0.031	-0.018	59.610	-0.002	-0.002	0.000	0.000	0.000	0.000
538	A	542	TYR	0	0.020	-0.013	56.510	-0.002	-0.002	0.000	0.000	0.000	0.000
539	A	543	THR	0	-0.049	-0.044	59.670	-0.002	-0.002	0.000	0.000	0.000	0.000
540	A	544	ARG	1	0.843	0.907	61.556	0.024	0.024	0.000	0.000	0.000	0.000
541	A	545	LEU	0	0.029	0.021	56.060	-0.002	-0.002	0.000	0.000	0.000	0.000
542	A	546	ARG	1	0.814	0.905	55.028	0.030	0.030	0.000	0.000	0.000	0.000
543	A	547	ALA	0	-0.010	0.010	57.633	-0.002	-0.002	0.000	0.000	0.000	0.000
544	A	548	LEU	0	0.044	0.023	56.159	-0.002	-0.002	0.000	0.000	0.000	0.000
545	A	549	ILE	0	0.002	0.003	52.152	-0.003	-0.003	0.000	0.000	0.000	0.000
546	A	550	ARG	1	0.896	0.952	53.575	0.031	0.031	0.000	0.000	0.000	0.000
547	A	551	LEU	0	-0.021	-0.010	55.572	-0.002	-0.002	0.000	0.000	0.000	0.000
548	A	552	ARG	1	0.823	0.909	45.367	0.058	0.058	0.000	0.000	0.000	0.000
549	A	553	ALA	0	0.024	0.008	50.410	-0.003	-0.003	0.000	0.000	0.000	0.000
550	A	554	GLY	0	-0.012	0.003	51.219	-0.002	-0.002	0.000	0.000	0.000	0.000
551	A	555	LEU	0	-0.041	-0.021	52.325	-0.001	-0.001	0.000	0.000	0.000	0.000
552	A	556	PRO	0	0.026	0.001	48.532	-0.002	-0.002	0.000	0.000	0.000	0.000
553	A	557	ALA	0	-0.035	-0.009	47.916	-0.004	-0.004	0.000	0.000	0.000	0.000
554	A	558	LEU	0	0.035	0.007	48.767	-0.002	-0.002	0.000	0.000	0.000	0.000
555	A	559	ALA	0	0.002	0.029	43.934	0.000	0.000	0.000	0.000	0.000	0.000
556	A	560	ALA	0	-0.002	-0.018	40.447	-0.001	-0.001	0.000	0.000	0.000	0.000
557	A	561	THR	0	-0.029	0.000	39.549	-0.002	-0.002	0.000	0.000	0.000	0.000
558	A	562	GLN	0	-0.052	-0.011	41.782	-0.001	-0.001	0.000	0.000	0.000	0.000
559	A	563	SER	0	0.036	0.024	45.183	0.002	0.002	0.000	0.000	0.000	0.000
560	A	564	LEU	0	0.057	0.025	45.499	0.004	0.004	0.000	0.000	0.000	0.000
561	A	565	GLY	0	0.025	0.029	47.646	-0.004	-0.004	0.000	0.000	0.000	0.000
562	A	566	SER	0	-0.018	-0.023	50.213	0.002	0.002	0.000	0.000	0.000	0.000
563	A	567	VAL	0	-0.042	-0.022	53.425	-0.001	-0.001	0.000	0.000	0.000	0.000
564	A	568	ALA	0	0.039	0.022	57.006	0.002	0.002	0.000	0.000	0.000	0.000
565	A	569	LEU	0	0.000	-0.014	58.981	0.000	0.000	0.000	0.000	0.000	0.000
566	A	570	GLY	0	-0.009	-0.007	62.569	0.000	0.000	0.000	0.000	0.000	0.000
567	A	571	ASP	-1	-0.801	-0.872	64.727	-0.032	-0.032	0.000	0.000	0.000	0.000
568	A	572	ALA	0	0.034	0.018	62.271	-0.001	-0.001	0.000	0.000	0.000	0.000
569	A	573	ARG	1	0.877	0.920	62.012	0.030	0.030	0.000	0.000	0.000	0.000
570	A	574	LEU	0	-0.038	-0.008	62.636	0.000	0.000	0.000	0.000	0.000	0.000
571	A	575	PHE	0	0.015	0.007	53.025	-0.001	-0.001	0.000	0.000	0.000	0.000
572	A	576	ALA	0	-0.029	-0.006	57.629	0.001	0.001	0.000	0.000	0.000	0.000
573	A	577	LEU	0	0.009	0.020	51.387	-0.002	-0.002	0.000	0.000	0.000	0.000
574	A	578	THR	0	0.004	-0.006	52.210	0.003	0.003	0.000	0.000	0.000	0.000
575	A	579	ARG	1	0.705	0.818	45.983	0.072	0.072	0.000	0.000	0.000	0.000
576	A	580	GLY	0	0.078	0.029	49.079	0.002	0.002	0.000	0.000	0.000	0.000
577	A	581	ASP	-1	-0.940	-0.963	50.031	-0.079	-0.079	0.000	0.000	0.000	0.000
578	A	582	SER	0	-0.095	-0.059	52.802	0.003	0.003	0.000	0.000	0.000	0.000
579	A	583	PHE	0	0.063	0.034	53.268	0.003	0.003	0.000	0.000	0.000	0.000
580	A	584	LEU	0	-0.024	-0.007	54.760	-0.002	-0.002	0.000	0.000	0.000	0.000
581	A	585	ALA	0	-0.008	0.013	55.553	0.002	0.002	0.000	0.000	0.000	0.000
582	A	586	VAL	0	0.014	0.001	57.496	-0.001	-0.001	0.000	0.000	0.000	0.000
583	A	587	HIS	0	0.007	-0.022	56.048	0.001	0.001	0.000	0.000	0.000	0.000
584	A	588	ASN	0	-0.023	-0.012	60.995	-0.001	-0.001	0.000	0.000	0.000	0.000
585	A	589	PHE	0	0.037	0.002	57.069	0.000	0.000	0.000	0.000	0.000	0.000
586	A	590	SER	0	0.007	0.000	62.639	0.001	0.001	0.000	0.000	0.000	0.000
587	A	591	ASP	-1	-0.825	-0.887	66.341	-0.023	-0.023	0.000	0.000	0.000	0.000
588	A	592	VAL	0	-0.029	-0.013	69.402	0.001	0.001	0.000	0.000	0.000	0.000
589	A	593	PRO	0	-0.023	-0.009	69.664	-0.001	-0.001	0.000	0.000	0.000	0.000
590	A	594	LEU	0	0.004	0.007	66.938	0.000	0.000	0.000	0.000	0.000	0.000
591	A	595	PRO	0	-0.029	-0.011	69.039	-0.001	-0.001	0.000	0.000	0.000	0.000
592	A	596	VAL	0	0.004	-0.008	64.129	-0.001	-0.001	0.000	0.000	0.000	0.000
593	A	597	ASP	-1	-0.769	-0.841	67.590	-0.040	-0.040	0.000	0.000	0.000	0.000
594	A	598	LEU	0	0.001	-0.011	63.540	-0.002	-0.002	0.000	0.000	0.000	0.000
595	A	599	THR	0	-0.063	-0.060	64.748	-0.002	-0.002	0.000	0.000	0.000	0.000
596	A	600	GLN	0	-0.083	-0.058	65.753	-0.002	-0.002	0.000	0.000	0.000	0.000
597	A	601	THR	0	-0.015	0.010	60.814	-0.002	-0.002	0.000	0.000	0.000	0.000
598	A	602	GLY	0	-0.016	0.000	60.680	-0.002	-0.002	0.000	0.000	0.000	0.000
599	A	603	HIS	1	0.864	0.918	57.461	0.053	0.053	0.000	0.000	0.000	0.000
600	A	604	ALA	0	0.042	0.018	62.525	0.001	0.001	0.000	0.000	0.000	0.000
601	A	605	LEU	0	-0.035	-0.025	65.144	-0.002	-0.002	0.000	0.000	0.000	0.000
602	A	606	TRP	0	-0.023	-0.007	56.458	-0.001	-0.001	0.000	0.000	0.000	0.000
603	A	607	ALA	0	-0.016	-0.009	62.911	0.002	0.002	0.000	0.000	0.000	0.000
604	A	608	VAL	0	0.008	0.002	62.671	-0.002	-0.002	0.000	0.000	0.000	0.000
605	A	609	LEU	0	-0.033	-0.031	58.527	0.001	0.001	0.000	0.000	0.000	0.000
606	A	610	ASP	-1	-0.775	-0.889	62.809	-0.031	-0.031	0.000	0.000	0.000	0.000
607	A	611	THR	0	-0.088	-0.071	60.115	-0.001	-0.001	0.000	0.000	0.000	0.000
608	A	612	ASP	-1	-0.851	-0.872	62.182	-0.031	-0.031	0.000	0.000	0.000	0.000
609	A	613	GLY	0	-0.075	-0.046	64.964	0.001	0.001	0.000	0.000	0.000	0.000
610	A	614	THR	0	-0.059	-0.040	65.812	0.002	0.002	0.000	0.000	0.000	0.000
611	A	615	GLY	0	-0.044	-0.013	68.683	0.000	0.000	0.000	0.000	0.000	0.000
612	A	616	ASP	-1	-0.872	-0.945	68.158	-0.031	-0.031	0.000	0.000	0.000	0.000
613	A	617	ALA	0	-0.027	0.018	68.601	0.000	0.000	0.000	0.000	0.000	0.000
614	A	618	PRO	0	-0.055	-0.015	63.714	-0.001	-0.001	0.000	0.000	0.000	0.000
615	A	619	GLU	-1	-0.874	-0.965	66.873	-0.034	-0.034	0.000	0.000	0.000	0.000
616	A	620	PRO	0	-0.074	-0.018	66.881	-0.001	-0.001	0.000	0.000	0.000	0.000
617	A	621	HIS	0	-0.005	0.001	67.250	0.002	0.002	0.000	0.000	0.000	0.000
618	A	622	THR	0	-0.032	-0.060	67.681	-0.002	-0.002	0.000	0.000	0.000	0.000
619	A	623	GLU	-1	-0.883	-0.903	68.950	-0.037	-0.037	0.000	0.000	0.000	0.000
620	A	624	LEU	0	0.014	0.004	64.377	0.000	0.000	0.000	0.000	0.000	0.000
621	A	625	LEU	0	0.004	-0.006	68.952	0.000	0.000	0.000	0.000	0.000	0.000
622	A	626	LEU	0	-0.026	0.015	63.502	0.000	0.000	0.000	0.000	0.000	0.000
623	A	627	PRO	0	0.045	0.011	67.239	0.001	0.001	0.000	0.000	0.000	0.000
624	A	628	ALA	0	0.004	0.006	67.667	-0.001	-0.001	0.000	0.000	0.000	0.000
625	A	629	TYR	0	-0.056	-0.052	63.805	0.001	0.001	0.000	0.000	0.000	0.000
626	A	630	GLY	0	0.044	0.038	63.538	0.000	0.000	0.000	0.000	0.000	0.000
627	A	631	VAL	0	0.007	-0.008	58.893	-0.001	-0.001	0.000	0.000	0.000	0.000
628	A	632	ARG	1	0.807	0.878	61.650	0.034	0.034	0.000	0.000	0.000	0.000
629	A	633	TRP	0	0.016	0.015	54.234	-0.002	-0.002	0.000	0.000	0.000	0.000
630	A	634	LEU	0	0.009	0.005	59.018	0.001	0.001	0.000	0.000	0.000	0.000
631	A	635	GLN	0	0.044	0.031	55.987	0.000	0.000	0.000	0.000	0.000	0.000
632	A	636	ARG	1	0.896	0.965	54.545	0.069	0.069	0.000	0.000	0.000	0.000
633	A	637	ARG	1	0.904	0.944	58.998	0.046	0.046	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

Interactive mode: IFIE and PIEDA for fragment #1(A:5:SER)