FMO DATABASE

FMODB ID: 52LRZ

Calculation Name: 4Q0C-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4Q0C

Chain ID: A

ChEMBL ID:

UniProt ID: P16575

Base Structure: X-ray

Registration Date: 2023-09-20

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	513
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-9246303.076909
FMO2-HF: Nuclear repulsion	9051366.49195
FMO2-HF: Total energy	-194936.584959
FMO2-MP2: Total energy	-195513.599234

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:33:SER)

Summations of interaction energy for fragment #1(A:33: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.
-10.684	-3.678	2.28	-3.666	-5.618	-0.018

Interaction energy analysis for fragmet #1(A:33:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.065 / q_NPA : -0.045

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	35	GLU	-1	-0.932	-0.963	3.845	-0.542	1.050	-0.021	-0.662	-0.909	0.000
4	A	36	LEU	0	-0.063	-0.023	6.123	-0.057	-0.057	0.000	0.000	0.000	0.000
5	A	37	THR	0	-0.019	-0.027	9.381	0.028	0.028	0.000	0.000	0.000	0.000
6	A	38	LEU	0	-0.012	0.002	12.702	-0.004	-0.004	0.000	0.000	0.000	0.000
7	A	39	VAL	0	-0.025	-0.020	14.615	0.011	0.011	0.000	0.000	0.000	0.000
8	A	40	GLY	0	0.005	0.006	17.913	-0.001	-0.001	0.000	0.000	0.000	0.000
9	A	41	LYS	1	0.855	0.937	20.549	0.015	0.015	0.000	0.000	0.000	0.000
10	A	42	ALA	0	-0.031	-0.021	23.270	-0.001	-0.001	0.000	0.000	0.000	0.000
11	A	43	ALA	0	0.018	0.007	27.000	0.000	0.000	0.000	0.000	0.000	0.000
12	A	44	VAL	0	-0.031	-0.006	22.379	-0.001	-0.001	0.000	0.000	0.000	0.000
13	A	45	PRO	0	0.007	0.006	25.462	0.001	0.001	0.000	0.000	0.000	0.000
14	A	46	ASP	-1	-0.841	-0.891	26.937	-0.014	-0.014	0.000	0.000	0.000	0.000
15	A	47	VAL	0	-0.072	-0.054	26.808	0.001	0.001	0.000	0.000	0.000	0.000
16	A	48	GLU	-1	-0.924	-0.973	29.767	-0.012	-0.012	0.000	0.000	0.000	0.000
17	A	49	VAL	0	-0.011	0.003	26.698	-0.001	-0.001	0.000	0.000	0.000	0.000
18	A	50	ALA	0	-0.014	-0.008	29.923	0.002	0.002	0.000	0.000	0.000	0.000
19	A	51	LEU	0	-0.026	-0.037	25.449	-0.002	-0.002	0.000	0.000	0.000	0.000
20	A	52	ASP	-1	-0.807	-0.907	29.907	-0.018	-0.018	0.000	0.000	0.000	0.000
21	A	53	GLY	0	-0.080	-0.028	29.966	0.001	0.001	0.000	0.000	0.000	0.000
22	A	54	ASP	-1	-0.917	-0.978	29.544	-0.014	-0.014	0.000	0.000	0.000	0.000
23	A	55	ASP	-1	-0.843	-0.935	26.096	-0.026	-0.026	0.000	0.000	0.000	0.000
24	A	56	TRP	0	0.033	0.043	25.233	0.000	0.000	0.000	0.000	0.000	0.000
25	A	57	ARG	1	1.011	0.996	25.640	0.011	0.011	0.000	0.000	0.000	0.000
26	A	58	TRP	0	-0.085	-0.015	19.186	0.003	0.003	0.000	0.000	0.000	0.000
27	A	59	LEU	0	0.076	0.025	20.444	0.002	0.002	0.000	0.000	0.000	0.000
28	A	60	ALA	0	0.006	0.001	21.145	0.003	0.003	0.000	0.000	0.000	0.000
29	A	61	ARG	1	0.783	0.863	22.330	0.015	0.015	0.000	0.000	0.000	0.000
30	A	62	LYS	1	0.841	0.939	14.434	0.042	0.042	0.000	0.000	0.000	0.000
31	A	63	ARG	1	0.956	0.999	16.977	-0.006	-0.006	0.000	0.000	0.000	0.000
32	A	64	VAL	0	-0.003	-0.013	12.013	0.000	0.000	0.000	0.000	0.000	0.000
33	A	65	LEU	0	-0.042	-0.009	13.960	-0.002	-0.002	0.000	0.000	0.000	0.000
34	A	66	THR	0	-0.032	-0.038	7.224	0.057	0.057	0.000	0.000	0.000	0.000
35	A	67	LEU	0	0.011	0.005	9.989	-0.035	-0.035	0.000	0.000	0.000	0.000
36	A	68	GLY	0	-0.018	-0.012	7.019	-0.156	-0.156	0.000	0.000	0.000	0.000
37	A	69	VAL	0	0.040	0.020	7.389	0.193	0.193	0.000	0.000	0.000	0.000
38	A	70	TYR	0	0.015	-0.024	7.220	-0.204	-0.204	0.000	0.000	0.000	0.000
39	A	71	ALA	0	-0.029	-0.027	8.042	-0.001	-0.001	0.000	0.000	0.000	0.000
40	A	72	PRO	0	-0.053	-0.016	9.418	-0.018	-0.018	0.000	0.000	0.000	0.000
41	A	73	ASP	-1	-0.842	-0.905	12.651	0.095	0.095	0.000	0.000	0.000	0.000
42	A	74	ILE	0	0.068	0.032	13.911	0.006	0.006	0.000	0.000	0.000	0.000
43	A	75	PRO	0	0.014	0.030	17.398	-0.020	-0.020	0.000	0.000	0.000	0.000
44	A	76	PRO	0	0.024	0.006	19.950	0.002	0.002	0.000	0.000	0.000	0.000
45	A	77	PHE	0	-0.015	-0.007	18.228	-0.009	-0.009	0.000	0.000	0.000	0.000
46	A	78	ASP	-1	-0.818	-0.829	13.526	-0.086	-0.086	0.000	0.000	0.000	0.000
47	A	79	VAL	0	0.035	0.018	15.546	0.021	0.021	0.000	0.000	0.000	0.000
48	A	80	THR	0	-0.062	-0.043	10.297	-0.003	-0.003	0.000	0.000	0.000	0.000
49	A	81	TYR	0	-0.005	-0.002	13.523	0.016	0.016	0.000	0.000	0.000	0.000
50	A	82	GLY	0	-0.021	-0.011	13.235	-0.020	-0.020	0.000	0.000	0.000	0.000
51	A	83	GLU	-1	-0.917	-0.968	10.816	-0.100	-0.100	0.000	0.000	0.000	0.000
52	A	84	ARG	1	0.889	0.960	11.877	-0.015	-0.015	0.000	0.000	0.000	0.000
53	A	85	TYR	0	-0.038	-0.091	11.540	-0.004	-0.004	0.000	0.000	0.000	0.000
54	A	86	GLU	-1	-0.946	-0.991	13.573	0.003	0.003	0.000	0.000	0.000	0.000
55	A	87	GLY	0	0.080	0.023	16.458	0.003	0.003	0.000	0.000	0.000	0.000
56	A	88	LEU	0	0.026	-0.002	18.917	-0.008	-0.008	0.000	0.000	0.000	0.000
57	A	89	THR	0	-0.002	0.007	15.028	0.002	0.002	0.000	0.000	0.000	0.000
58	A	90	ALA	0	-0.013	0.006	15.691	-0.011	-0.011	0.000	0.000	0.000	0.000
59	A	91	ASP	-1	-0.790	-0.902	16.638	-0.022	-0.022	0.000	0.000	0.000	0.000
60	A	92	TYR	0	0.029	-0.036	19.796	0.003	0.003	0.000	0.000	0.000	0.000
61	A	93	MET	0	-0.027	0.016	13.001	-0.006	-0.006	0.000	0.000	0.000	0.000
62	A	94	ALA	0	-0.024	-0.011	17.134	0.005	0.005	0.000	0.000	0.000	0.000
63	A	95	ILE	0	0.023	0.025	19.080	0.004	0.004	0.000	0.000	0.000	0.000
64	A	96	ILE	0	-0.001	-0.002	18.439	0.003	0.003	0.000	0.000	0.000	0.000
65	A	97	ALA	0	-0.042	-0.039	16.925	0.003	0.003	0.000	0.000	0.000	0.000
66	A	98	HIS	0	-0.056	-0.031	18.918	0.006	0.006	0.000	0.000	0.000	0.000
67	A	99	ASN	0	-0.006	0.003	22.136	0.005	0.005	0.000	0.000	0.000	0.000
68	A	100	LEU	0	-0.059	-0.022	20.645	0.001	0.001	0.000	0.000	0.000	0.000
69	A	101	GLY	0	-0.034	-0.008	22.513	0.002	0.002	0.000	0.000	0.000	0.000
70	A	102	MET	0	-0.081	-0.027	16.945	0.005	0.005	0.000	0.000	0.000	0.000
71	A	103	GLN	0	-0.021	-0.009	16.156	0.006	0.006	0.000	0.000	0.000	0.000
72	A	104	ALA	0	0.029	0.006	14.014	0.002	0.002	0.000	0.000	0.000	0.000
73	A	105	LYS	1	0.921	0.960	7.734	-0.291	-0.291	0.000	0.000	0.000	0.000
74	A	106	VAL	0	0.045	0.030	8.174	-0.046	-0.046	0.000	0.000	0.000	0.000
75	A	107	LEU	0	0.003	0.023	2.723	-0.915	0.075	0.145	-0.416	-0.719	0.001
76	A	108	ARG	1	0.944	0.978	4.255	-0.458	-0.254	-0.001	-0.028	-0.174	0.000
77	A	109	TYR	0	-0.038	-0.058	2.318	-4.818	-1.666	2.098	-2.166	-3.084	-0.020
78	A	110	PRO	0	0.021	-0.004	3.075	-1.056	-0.549	0.054	-0.193	-0.367	0.000
79	A	111	THR	0	0.050	0.024	6.287	-0.363	-0.363	0.000	0.000	0.000	0.000
80	A	112	ARG	1	1.058	1.028	8.317	-0.108	-0.108	0.000	0.000	0.000	0.000
81	A	113	GLU	-1	-0.873	-0.958	10.698	-0.035	-0.035	0.000	0.000	0.000	0.000
82	A	114	GLN	0	-0.038	0.010	4.740	-0.126	-0.058	-0.001	-0.009	-0.058	0.000
83	A	115	ALA	0	0.041	0.016	6.566	-0.369	-0.369	0.000	0.000	0.000	0.000
84	A	116	LEU	0	-0.008	-0.002	7.831	-0.013	-0.013	0.000	0.000	0.000	0.000
85	A	117	SER	0	-0.064	-0.047	8.169	0.038	0.038	0.000	0.000	0.000	0.000
86	A	118	ALA	0	-0.004	-0.004	5.792	0.058	0.058	0.000	0.000	0.000	0.000
87	A	119	LEU	0	-0.028	-0.011	7.849	0.111	0.111	0.000	0.000	0.000	0.000
88	A	120	GLU	-1	-0.940	-0.982	10.817	-0.065	-0.065	0.000	0.000	0.000	0.000
89	A	121	SER	0	-0.076	-0.023	9.005	0.055	0.055	0.000	0.000	0.000	0.000
90	A	122	GLY	0	-0.007	0.002	11.181	0.049	0.049	0.000	0.000	0.000	0.000
91	A	123	GLN	0	-0.020	0.018	3.561	-1.700	-1.207	0.006	-0.192	-0.307	0.001
92	A	124	ILE	0	-0.027	-0.010	6.157	0.002	0.002	0.000	0.000	0.000	0.000
93	A	125	ASP	-1	-0.809	-0.885	8.676	-0.028	-0.028	0.000	0.000	0.000	0.000
94	A	126	LEU	0	-0.014	-0.023	11.667	0.024	0.024	0.000	0.000	0.000	0.000
95	A	127	ILE	0	-0.015	-0.015	10.953	-0.078	-0.078	0.000	0.000	0.000	0.000
96	A	128	GLY	0	0.015	0.003	11.778	0.054	0.054	0.000	0.000	0.000	0.000
97	A	129	THR	0	0.013	-0.011	13.814	-0.008	-0.008	0.000	0.000	0.000	0.000
98	A	130	VAL	0	-0.018	0.022	15.320	0.011	0.011	0.000	0.000	0.000	0.000
99	A	131	ASN	0	0.098	0.052	18.013	0.000	0.000	0.000	0.000	0.000	0.000
100	A	132	GLY	0	-0.015	-0.022	21.811	-0.003	-0.003	0.000	0.000	0.000	0.000
101	A	133	THR	0	-0.133	-0.097	22.101	0.003	0.003	0.000	0.000	0.000	0.000
102	A	134	ASP	-1	-0.831	-0.919	17.551	-0.065	-0.065	0.000	0.000	0.000	0.000
103	A	135	GLY	0	0.001	0.016	20.994	-0.010	-0.010	0.000	0.000	0.000	0.000
104	A	136	ARG	1	0.803	0.889	23.492	0.015	0.015	0.000	0.000	0.000	0.000
105	A	137	GLN	0	0.022	0.034	17.471	0.016	0.016	0.000	0.000	0.000	0.000
106	A	138	GLN	0	-0.040	-0.019	22.772	-0.004	-0.004	0.000	0.000	0.000	0.000
107	A	139	SER	0	-0.037	-0.042	18.973	-0.002	-0.002	0.000	0.000	0.000	0.000
108	A	140	LEU	0	-0.037	0.013	15.752	-0.011	-0.011	0.000	0.000	0.000	0.000
109	A	141	ARG	1	0.950	0.971	19.139	0.060	0.060	0.000	0.000	0.000	0.000
110	A	142	LEU	0	0.015	0.014	19.499	-0.010	-0.010	0.000	0.000	0.000	0.000
111	A	143	SER	0	-0.037	-0.005	20.515	0.003	0.003	0.000	0.000	0.000	0.000
112	A	144	VAL	0	-0.005	-0.011	22.197	0.002	0.002	0.000	0.000	0.000	0.000
113	A	145	PRO	0	-0.035	-0.017	23.382	-0.004	-0.004	0.000	0.000	0.000	0.000
114	A	146	TYR	0	-0.021	-0.028	18.276	0.001	0.001	0.000	0.000	0.000	0.000
115	A	147	ALA	0	0.035	0.020	23.367	0.004	0.004	0.000	0.000	0.000	0.000
116	A	148	ALA	0	-0.022	-0.002	25.120	-0.001	-0.001	0.000	0.000	0.000	0.000
117	A	149	ASP	-1	-0.727	-0.899	25.412	0.002	0.002	0.000	0.000	0.000	0.000
118	A	150	HIS	1	0.831	0.929	27.928	-0.002	-0.002	0.000	0.000	0.000	0.000
119	A	151	PRO	0	0.023	0.026	30.134	0.002	0.002	0.000	0.000	0.000	0.000
120	A	152	VAL	0	-0.055	-0.039	31.077	-0.002	-0.002	0.000	0.000	0.000	0.000
121	A	153	ILE	0	0.022	0.000	33.397	0.002	0.002	0.000	0.000	0.000	0.000
122	A	154	VAL	0	-0.034	-0.026	33.704	-0.001	-0.001	0.000	0.000	0.000	0.000
123	A	155	MET	0	-0.003	0.016	36.549	0.001	0.001	0.000	0.000	0.000	0.000
124	A	156	PRO	0	0.094	0.032	39.594	0.000	0.000	0.000	0.000	0.000	0.000
125	A	157	ILE	0	-0.051	-0.018	41.350	-0.001	-0.001	0.000	0.000	0.000	0.000
126	A	158	GLY	0	0.034	0.013	42.954	-0.001	-0.001	0.000	0.000	0.000	0.000
127	A	159	ALA	0	-0.061	-0.011	43.713	-0.001	-0.001	0.000	0.000	0.000	0.000
128	A	160	ARG	1	0.913	0.944	45.760	-0.008	-0.008	0.000	0.000	0.000	0.000
129	A	161	HIS	0	0.023	-0.003	45.846	0.000	0.000	0.000	0.000	0.000	0.000
130	A	162	VAL	0	0.028	0.003	41.212	0.001	0.001	0.000	0.000	0.000	0.000
131	A	163	PRO	0	-0.020	0.003	42.260	-0.001	-0.001	0.000	0.000	0.000	0.000
132	A	164	ALA	0	0.069	0.012	44.689	0.000	0.000	0.000	0.000	0.000	0.000
133	A	165	SER	0	-0.036	-0.020	46.365	0.000	0.000	0.000	0.000	0.000	0.000
134	A	166	ASN	0	-0.006	-0.010	40.414	0.000	0.000	0.000	0.000	0.000	0.000
135	A	167	LEU	0	0.020	0.006	38.202	0.001	0.001	0.000	0.000	0.000	0.000
136	A	168	ALA	0	0.008	0.002	41.757	0.001	0.001	0.000	0.000	0.000	0.000
137	A	169	GLY	0	-0.041	-0.018	43.551	0.000	0.000	0.000	0.000	0.000	0.000
138	A	170	GLN	0	-0.017	0.000	41.549	0.001	0.001	0.000	0.000	0.000	0.000
139	A	171	ARG	1	0.823	0.904	38.374	-0.022	-0.022	0.000	0.000	0.000	0.000
140	A	172	LEU	0	-0.018	0.003	34.304	0.000	0.000	0.000	0.000	0.000	0.000
141	A	173	ALA	0	0.001	-0.002	32.224	0.002	0.002	0.000	0.000	0.000	0.000
142	A	174	VAL	0	-0.027	-0.017	27.770	-0.003	-0.003	0.000	0.000	0.000	0.000
143	A	175	ASP	-1	-0.726	-0.874	23.014	0.065	0.065	0.000	0.000	0.000	0.000
144	A	176	ILE	0	-0.082	-0.049	22.351	-0.006	-0.006	0.000	0.000	0.000	0.000
145	A	177	ASN	0	-0.074	-0.044	19.854	0.006	0.006	0.000	0.000	0.000	0.000
146	A	178	TYR	0	-0.006	0.025	21.879	-0.006	-0.006	0.000	0.000	0.000	0.000
147	A	179	LEU	0	0.018	-0.008	24.183	-0.007	-0.007	0.000	0.000	0.000	0.000
148	A	180	PRO	0	-0.018	0.009	25.051	0.005	0.005	0.000	0.000	0.000	0.000
149	A	181	LYS	1	0.972	0.951	26.294	-0.031	-0.031	0.000	0.000	0.000	0.000
150	A	182	GLU	-1	-0.861	-0.924	29.070	0.017	0.017	0.000	0.000	0.000	0.000
151	A	183	THR	0	-0.060	-0.044	29.139	-0.004	-0.004	0.000	0.000	0.000	0.000
152	A	184	LEU	0	0.030	0.028	29.705	-0.002	-0.002	0.000	0.000	0.000	0.000
153	A	185	ALA	0	0.024	0.018	33.114	-0.001	-0.001	0.000	0.000	0.000	0.000
154	A	186	ARG	1	0.924	0.962	31.544	-0.005	-0.005	0.000	0.000	0.000	0.000
155	A	187	ALA	0	0.000	0.015	35.927	-0.001	-0.001	0.000	0.000	0.000	0.000
156	A	188	TYR	0	-0.014	-0.028	35.187	-0.001	-0.001	0.000	0.000	0.000	0.000
157	A	189	PRO	0	0.000	0.011	38.402	0.002	0.002	0.000	0.000	0.000	0.000
158	A	190	GLN	0	-0.012	-0.012	40.012	0.001	0.001	0.000	0.000	0.000	0.000
159	A	191	ALA	0	0.002	0.023	38.379	0.000	0.000	0.000	0.000	0.000	0.000
160	A	192	THR	0	-0.013	0.000	38.076	0.001	0.001	0.000	0.000	0.000	0.000
161	A	193	LEU	0	-0.036	-0.019	33.020	0.001	0.001	0.000	0.000	0.000	0.000
162	A	194	HIS	0	0.007	0.004	33.046	0.002	0.002	0.000	0.000	0.000	0.000
163	A	195	TYR	0	0.039	0.008	27.630	-0.001	-0.001	0.000	0.000	0.000	0.000
164	A	196	PHE	0	0.031	0.012	27.439	0.002	0.002	0.000	0.000	0.000	0.000
165	A	197	PRO	0	-0.037	-0.010	23.233	0.000	0.000	0.000	0.000	0.000	0.000
166	A	198	SER	0	0.056	0.030	22.322	0.005	0.005	0.000	0.000	0.000	0.000
167	A	199	SER	0	0.058	0.014	23.981	-0.007	-0.007	0.000	0.000	0.000	0.000
168	A	200	GLU	-1	-0.823	-0.895	25.747	0.043	0.043	0.000	0.000	0.000	0.000
169	A	201	GLN	0	-0.003	-0.007	25.920	-0.006	-0.006	0.000	0.000	0.000	0.000
170	A	202	ALA	0	0.025	0.022	28.514	-0.003	-0.003	0.000	0.000	0.000	0.000
171	A	203	LEU	0	-0.034	-0.017	30.151	-0.003	-0.003	0.000	0.000	0.000	0.000
172	A	204	ALA	0	-0.004	-0.012	31.376	-0.002	-0.002	0.000	0.000	0.000	0.000
173	A	205	ALA	0	0.002	0.006	32.914	-0.002	-0.002	0.000	0.000	0.000	0.000
174	A	206	VAL	0	-0.052	-0.027	34.833	-0.002	-0.002	0.000	0.000	0.000	0.000
175	A	207	ALA	0	-0.028	-0.004	36.146	-0.002	-0.002	0.000	0.000	0.000	0.000
176	A	208	TYR	0	-0.029	-0.022	34.428	-0.001	-0.001	0.000	0.000	0.000	0.000
177	A	209	GLY	0	0.014	0.016	38.988	0.000	0.000	0.000	0.000	0.000	0.000
178	A	210	GLN	0	-0.076	-0.046	36.676	0.000	0.000	0.000	0.000	0.000	0.000
179	A	211	ALA	0	-0.041	-0.023	36.070	0.001	0.001	0.000	0.000	0.000	0.000
180	A	212	ASP	-1	-0.811	-0.893	38.109	0.019	0.019	0.000	0.000	0.000	0.000
181	A	213	VAL	0	-0.035	-0.024	36.806	-0.001	-0.001	0.000	0.000	0.000	0.000
182	A	214	PHE	0	0.026	0.028	28.849	0.002	0.002	0.000	0.000	0.000	0.000
183	A	215	ILE	0	-0.045	-0.016	30.732	-0.003	-0.003	0.000	0.000	0.000	0.000
184	A	216	GLY	0	0.058	0.012	28.465	0.004	0.004	0.000	0.000	0.000	0.000
185	A	217	ASP	-1	-0.829	-0.894	25.008	0.012	0.012	0.000	0.000	0.000	0.000
186	A	218	ALA	0	-0.002	-0.008	28.120	0.002	0.002	0.000	0.000	0.000	0.000
187	A	219	LEU	0	0.008	0.018	25.339	0.002	0.002	0.000	0.000	0.000	0.000
188	A	220	THR	0	0.017	-0.002	23.254	0.003	0.003	0.000	0.000	0.000	0.000
189	A	221	THR	0	-0.013	-0.009	26.133	0.004	0.004	0.000	0.000	0.000	0.000
190	A	222	SER	0	-0.052	-0.040	29.569	0.000	0.000	0.000	0.000	0.000	0.000
191	A	223	HIS	0	0.063	0.044	26.309	-0.003	-0.003	0.000	0.000	0.000	0.000
192	A	224	LEU	0	0.021	0.020	26.896	0.001	0.001	0.000	0.000	0.000	0.000
193	A	225	VAL	0	-0.018	-0.016	29.835	0.000	0.000	0.000	0.000	0.000	0.000
194	A	226	SER	0	-0.102	-0.064	32.100	-0.001	-0.001	0.000	0.000	0.000	0.000
195	A	227	GLN	0	0.002	0.006	28.475	0.000	0.000	0.000	0.000	0.000	0.000
196	A	228	SER	0	-0.036	-0.034	32.475	0.000	0.000	0.000	0.000	0.000	0.000
197	A	229	TYR	0	-0.016	-0.019	30.656	-0.001	-0.001	0.000	0.000	0.000	0.000
198	A	230	PHE	0	-0.056	-0.027	35.492	-0.001	-0.001	0.000	0.000	0.000	0.000
199	A	231	ASN	0	-0.050	-0.025	38.212	-0.002	-0.002	0.000	0.000	0.000	0.000
200	A	232	ASP	-1	-0.896	-0.940	37.894	0.021	0.021	0.000	0.000	0.000	0.000
201	A	233	VAL	0	-0.030	-0.013	35.424	-0.001	-0.001	0.000	0.000	0.000	0.000
202	A	234	ARG	1	0.880	0.953	38.466	-0.011	-0.011	0.000	0.000	0.000	0.000
203	A	235	VAL	0	0.034	0.009	34.732	0.001	0.001	0.000	0.000	0.000	0.000
204	A	236	VAL	0	-0.057	-0.019	37.646	-0.001	-0.001	0.000	0.000	0.000	0.000
205	A	237	ALA	0	0.036	-0.001	38.902	-0.001	-0.001	0.000	0.000	0.000	0.000
206	A	238	PRO	0	-0.003	0.010	36.216	0.001	0.001	0.000	0.000	0.000	0.000
207	A	239	ALA	0	0.006	0.018	34.226	0.000	0.000	0.000	0.000	0.000	0.000
208	A	240	HIS	0	-0.002	0.015	35.577	-0.002	-0.002	0.000	0.000	0.000	0.000
209	A	241	ILE	0	-0.036	-0.036	31.275	0.000	0.000	0.000	0.000	0.000	0.000
210	A	242	ALA	0	0.013	0.011	32.281	0.000	0.000	0.000	0.000	0.000	0.000
211	A	243	THR	0	0.001	0.001	26.659	0.001	0.001	0.000	0.000	0.000	0.000
212	A	244	GLY	0	-0.010	0.000	26.205	0.000	0.000	0.000	0.000	0.000	0.000
213	A	245	GLY	0	0.035	0.006	25.717	0.003	0.003	0.000	0.000	0.000	0.000
214	A	246	GLU	-1	-0.831	-0.928	20.344	-0.024	-0.024	0.000	0.000	0.000	0.000
215	A	247	SER	0	-0.009	-0.018	20.361	0.003	0.003	0.000	0.000	0.000	0.000
216	A	248	PHE	0	-0.006	-0.001	15.113	-0.011	-0.011	0.000	0.000	0.000	0.000
217	A	249	GLY	0	0.016	0.014	15.624	0.019	0.019	0.000	0.000	0.000	0.000
218	A	250	VAL	0	-0.013	0.002	14.807	-0.033	-0.033	0.000	0.000	0.000	0.000
219	A	251	ARG	1	0.969	0.993	14.984	0.111	0.111	0.000	0.000	0.000	0.000
220	A	252	ALA	0	0.036	0.013	16.591	0.013	0.013	0.000	0.000	0.000	0.000
221	A	253	ASP	-1	-0.928	-0.964	18.942	-0.056	-0.056	0.000	0.000	0.000	0.000
222	A	254	ASN	0	-0.017	-0.015	16.299	0.019	0.019	0.000	0.000	0.000	0.000
223	A	255	THR	0	0.024	-0.005	19.848	0.000	0.000	0.000	0.000	0.000	0.000
224	A	256	ARG	1	0.901	0.964	21.681	0.034	0.034	0.000	0.000	0.000	0.000
225	A	257	LEU	0	0.006	-0.004	15.816	0.005	0.005	0.000	0.000	0.000	0.000
226	A	258	LEU	0	0.014	0.011	20.296	0.000	0.000	0.000	0.000	0.000	0.000
227	A	259	ARG	1	0.867	0.940	21.744	0.033	0.033	0.000	0.000	0.000	0.000
228	A	260	VAL	0	0.023	0.008	21.153	0.002	0.002	0.000	0.000	0.000	0.000
229	A	261	VAL	0	0.022	0.018	18.624	0.002	0.002	0.000	0.000	0.000	0.000
230	A	262	ASN	0	0.052	0.023	21.853	0.001	0.001	0.000	0.000	0.000	0.000
231	A	263	ALA	0	0.002	0.011	24.903	0.003	0.003	0.000	0.000	0.000	0.000
232	A	264	VAL	0	-0.014	-0.002	23.241	0.003	0.003	0.000	0.000	0.000	0.000
233	A	265	LEU	0	-0.028	-0.036	21.195	0.002	0.002	0.000	0.000	0.000	0.000
234	A	266	GLU	-1	-0.969	-0.982	25.335	-0.021	-0.021	0.000	0.000	0.000	0.000
235	A	267	ALA	0	-0.029	0.003	28.611	0.002	0.002	0.000	0.000	0.000	0.000
236	A	268	ILE	0	-0.037	-0.007	24.548	0.002	0.002	0.000	0.000	0.000	0.000
237	A	269	PRO	0	0.014	0.017	29.136	0.001	0.001	0.000	0.000	0.000	0.000
238	A	270	PRO	0	0.036	-0.010	31.286	0.000	0.000	0.000	0.000	0.000	0.000
239	A	271	SER	0	-0.058	-0.031	32.760	0.000	0.000	0.000	0.000	0.000	0.000
240	A	272	GLU	-1	-0.805	-0.914	26.885	-0.014	-0.014	0.000	0.000	0.000	0.000
241	A	273	HIS	0	0.069	0.080	26.498	0.000	0.000	0.000	0.000	0.000	0.000
242	A	274	ARG	1	0.949	0.969	29.048	0.007	0.007	0.000	0.000	0.000	0.000
243	A	275	SER	0	-0.036	-0.001	30.488	0.002	0.002	0.000	0.000	0.000	0.000
244	A	276	LEU	0	0.022	0.014	24.166	0.002	0.002	0.000	0.000	0.000	0.000
245	A	277	ILE	0	0.010	0.012	26.973	0.002	0.002	0.000	0.000	0.000	0.000
246	A	278	TYR	0	-0.039	-0.038	28.755	0.002	0.002	0.000	0.000	0.000	0.000
247	A	279	ARG	1	0.876	0.955	23.252	0.011	0.011	0.000	0.000	0.000	0.000
248	A	280	TRP	0	-0.088	-0.045	20.765	0.003	0.003	0.000	0.000	0.000	0.000
249	A	281	GLY	0	0.026	0.016	26.625	0.003	0.003	0.000	0.000	0.000	0.000
250	A	282	LEU	0	-0.014	0.001	25.583	0.002	0.002	0.000	0.000	0.000	0.000
251	A	283	GLY	0	0.041	0.021	30.113	-0.002	-0.002	0.000	0.000	0.000	0.000
252	A	284	SER	0	-0.004	-0.017	33.475	-0.001	-0.001	0.000	0.000	0.000	0.000
253	A	285	SER	0	-0.055	-0.037	31.355	0.000	0.000	0.000	0.000	0.000	0.000
254	A	286	ILE	0	0.007	0.009	33.421	-0.001	-0.001	0.000	0.000	0.000	0.000
255	A	287	SER	0	0.027	0.027	35.421	-0.001	-0.001	0.000	0.000	0.000	0.000
256	A	288	LEU	0	-0.098	-0.040	33.496	0.000	0.000	0.000	0.000	0.000	0.000
257	A	289	ASP	-1	-0.921	-0.936	35.845	-0.003	-0.003	0.000	0.000	0.000	0.000
258	A	290	PHE	0	-0.073	-0.035	37.538	-0.001	-0.001	0.000	0.000	0.000	0.000
259	A	291	ALA	0	0.007	-0.013	39.890	0.000	0.000	0.000	0.000	0.000	0.000
260	A	292	HIS	0	0.077	0.036	42.847	-0.001	-0.001	0.000	0.000	0.000	0.000
261	A	293	PRO	0	-0.060	-0.039	44.655	0.000	0.000	0.000	0.000	0.000	0.000
262	A	294	ALA	0	0.033	0.035	48.413	0.000	0.000	0.000	0.000	0.000	0.000
263	A	295	TYR	0	-0.017	-0.019	49.723	0.000	0.000	0.000	0.000	0.000	0.000
264	A	296	SER	0	-0.047	-0.027	54.063	0.000	0.000	0.000	0.000	0.000	0.000
265	A	297	ALA	0	0.105	0.036	57.556	0.000	0.000	0.000	0.000	0.000	0.000
266	A	298	ARG	1	0.941	0.969	59.545	-0.001	-0.001	0.000	0.000	0.000	0.000
267	A	299	GLU	-1	-0.733	-0.803	56.920	0.001	0.001	0.000	0.000	0.000	0.000
268	A	300	GLN	0	-0.023	-0.022	54.620	0.000	0.000	0.000	0.000	0.000	0.000
269	A	301	GLN	0	0.003	0.007	57.425	0.000	0.000	0.000	0.000	0.000	0.000
270	A	302	TRP	0	0.034	0.026	58.975	0.000	0.000	0.000	0.000	0.000	0.000
271	A	303	MET	0	-0.021	-0.023	53.972	0.000	0.000	0.000	0.000	0.000	0.000
272	A	304	ALA	0	-0.036	-0.005	57.958	0.000	0.000	0.000	0.000	0.000	0.000
273	A	305	ASP	-1	-0.931	-0.966	59.223	0.003	0.003	0.000	0.000	0.000	0.000
274	A	306	HIS	0	-0.099	-0.044	60.827	0.000	0.000	0.000	0.000	0.000	0.000
275	A	307	PRO	0	0.011	0.025	56.769	0.000	0.000	0.000	0.000	0.000	0.000
276	A	308	VAL	0	0.000	-0.006	56.153	0.000	0.000	0.000	0.000	0.000	0.000
277	A	309	VAL	0	0.013	0.013	56.985	0.000	0.000	0.000	0.000	0.000	0.000
278	A	310	LYS	1	0.881	0.940	57.781	-0.004	-0.004	0.000	0.000	0.000	0.000
279	A	311	VAL	0	-0.009	-0.015	55.821	0.000	0.000	0.000	0.000	0.000	0.000
280	A	312	ALA	0	0.008	0.016	58.916	0.000	0.000	0.000	0.000	0.000	0.000
281	A	313	VAL	0	-0.040	-0.031	56.006	0.000	0.000	0.000	0.000	0.000	0.000
282	A	314	LEU	0	0.009	0.004	59.255	0.000	0.000	0.000	0.000	0.000	0.000
283	A	315	ASN	0	0.059	0.030	58.310	0.000	0.000	0.000	0.000	0.000	0.000
284	A	316	LEU	0	0.019	0.011	57.800	0.000	0.000	0.000	0.000	0.000	0.000
285	A	317	PHE	0	-0.054	-0.009	55.922	0.000	0.000	0.000	0.000	0.000	0.000
286	A	318	ALA	0	0.051	0.057	52.664	0.000	0.000	0.000	0.000	0.000	0.000
287	A	319	PRO	0	0.011	-0.001	49.363	0.000	0.000	0.000	0.000	0.000	0.000
288	A	320	PHE	0	-0.003	-0.016	50.404	0.000	0.000	0.000	0.000	0.000	0.000
289	A	321	THR	0	0.003	-0.008	52.190	0.000	0.000	0.000	0.000	0.000	0.000
290	A	322	LEU	0	-0.048	-0.014	50.815	0.000	0.000	0.000	0.000	0.000	0.000
291	A	323	PHE	0	0.073	0.035	53.364	0.000	0.000	0.000	0.000	0.000	0.000
292	A	324	ARG	1	0.877	0.945	44.606	-0.014	-0.014	0.000	0.000	0.000	0.000
293	A	325	THR	0	0.029	-0.014	49.930	0.000	0.000	0.000	0.000	0.000	0.000
294	A	326	ASP	-1	-0.927	-0.962	47.501	0.015	0.015	0.000	0.000	0.000	0.000
295	A	327	GLU	-1	-0.888	-0.921	50.998	0.010	0.010	0.000	0.000	0.000	0.000
296	A	328	GLN	0	-0.043	-0.015	47.137	-0.001	-0.001	0.000	0.000	0.000	0.000
297	A	329	PHE	0	-0.013	-0.013	51.691	0.000	0.000	0.000	0.000	0.000	0.000
298	A	330	GLY	0	0.009	-0.010	48.948	0.001	0.001	0.000	0.000	0.000	0.000
299	A	331	GLY	0	0.032	0.004	48.297	0.000	0.000	0.000	0.000	0.000	0.000
300	A	332	ILE	0	-0.016	-0.032	47.180	0.000	0.000	0.000	0.000	0.000	0.000
301	A	333	SER	0	0.041	0.029	48.234	0.000	0.000	0.000	0.000	0.000	0.000
302	A	334	ALA	0	0.021	0.042	48.851	0.000	0.000	0.000	0.000	0.000	0.000
303	A	335	ALA	0	-0.007	0.004	44.334	0.000	0.000	0.000	0.000	0.000	0.000
304	A	336	VAL	0	-0.002	0.000	45.632	0.000	0.000	0.000	0.000	0.000	0.000
305	A	337	LEU	0	0.021	-0.004	47.674	0.000	0.000	0.000	0.000	0.000	0.000
306	A	338	GLN	0	0.012	0.014	43.694	0.000	0.000	0.000	0.000	0.000	0.000
307	A	339	LEU	0	-0.021	-0.013	41.659	0.000	0.000	0.000	0.000	0.000	0.000
308	A	340	LEU	0	-0.011	-0.016	45.362	-0.001	-0.001	0.000	0.000	0.000	0.000
309	A	341	GLN	0	-0.001	0.014	47.274	0.000	0.000	0.000	0.000	0.000	0.000
310	A	342	LEU	0	-0.049	-0.012	40.698	0.000	0.000	0.000	0.000	0.000	0.000
311	A	343	ARG	1	0.813	0.892	41.688	-0.004	-0.004	0.000	0.000	0.000	0.000
312	A	344	THR	0	-0.043	-0.030	46.562	-0.001	-0.001	0.000	0.000	0.000	0.000
313	A	345	GLY	0	-0.045	-0.016	48.764	0.000	0.000	0.000	0.000	0.000	0.000
314	A	346	LEU	0	-0.018	0.000	49.969	0.000	0.000	0.000	0.000	0.000	0.000
315	A	347	ASP	-1	-0.894	-0.932	51.478	0.007	0.007	0.000	0.000	0.000	0.000
316	A	348	PHE	0	-0.041	-0.036	51.280	0.000	0.000	0.000	0.000	0.000	0.000
317	A	349	GLU	-1	-0.932	-0.957	54.122	0.007	0.007	0.000	0.000	0.000	0.000
318	A	350	ILE	0	-0.046	-0.021	53.862	0.000	0.000	0.000	0.000	0.000	0.000
319	A	351	ILE	0	0.019	0.008	57.165	0.000	0.000	0.000	0.000	0.000	0.000
320	A	352	GLY	0	-0.005	-0.008	60.182	0.000	0.000	0.000	0.000	0.000	0.000
321	A	353	VAL	0	-0.039	-0.015	60.743	0.000	0.000	0.000	0.000	0.000	0.000
322	A	354	ASP	-1	-0.782	-0.893	62.894	0.007	0.007	0.000	0.000	0.000	0.000
323	A	355	THR	0	-0.056	-0.038	64.773	0.000	0.000	0.000	0.000	0.000	0.000
324	A	356	VAL	0	0.038	-0.001	64.799	0.000	0.000	0.000	0.000	0.000	0.000
325	A	357	GLU	-1	-0.921	-0.964	66.609	0.004	0.004	0.000	0.000	0.000	0.000
326	A	358	GLU	-1	-0.822	-0.909	67.761	0.005	0.005	0.000	0.000	0.000	0.000
327	A	359	LEU	0	-0.033	-0.012	61.583	0.000	0.000	0.000	0.000	0.000	0.000
328	A	360	ILE	0	-0.027	-0.039	66.100	0.000	0.000	0.000	0.000	0.000	0.000
329	A	361	ALA	0	-0.061	-0.017	68.048	0.000	0.000	0.000	0.000	0.000	0.000
330	A	362	LYS	1	0.960	0.984	65.580	-0.006	-0.006	0.000	0.000	0.000	0.000
331	A	363	LEU	0	-0.021	0.008	63.322	0.000	0.000	0.000	0.000	0.000	0.000
332	A	364	ARG	1	0.851	0.918	67.150	-0.004	-0.004	0.000	0.000	0.000	0.000
333	A	365	SER	0	-0.040	-0.010	70.671	0.000	0.000	0.000	0.000	0.000	0.000
334	A	366	GLY	0	0.033	0.027	68.203	0.000	0.000	0.000	0.000	0.000	0.000
335	A	367	GLU	-1	-0.921	-0.959	67.305	0.005	0.005	0.000	0.000	0.000	0.000
336	A	368	ALA	0	-0.021	-0.013	63.030	0.000	0.000	0.000	0.000	0.000	0.000
337	A	369	ASP	-1	-0.836	-0.912	61.377	0.004	0.004	0.000	0.000	0.000	0.000
338	A	370	MET	0	-0.054	-0.037	55.636	0.000	0.000	0.000	0.000	0.000	0.000
339	A	371	ALA	0	-0.039	-0.016	60.253	0.000	0.000	0.000	0.000	0.000	0.000
340	A	372	GLY	0	0.023	-0.005	56.176	0.000	0.000	0.000	0.000	0.000	0.000
341	A	373	ALA	0	-0.022	-0.026	55.309	0.000	0.000	0.000	0.000	0.000	0.000
342	A	374	LEU	0	-0.027	0.005	57.229	0.000	0.000	0.000	0.000	0.000	0.000
343	A	375	PHE	0	-0.028	-0.020	58.164	0.000	0.000	0.000	0.000	0.000	0.000
344	A	376	VAL	0	0.050	0.024	59.373	0.000	0.000	0.000	0.000	0.000	0.000
345	A	377	ASN	0	-0.035	-0.036	61.949	0.000	0.000	0.000	0.000	0.000	0.000
346	A	378	SER	0	0.085	0.031	65.728	0.000	0.000	0.000	0.000	0.000	0.000
347	A	379	ALA	0	-0.034	-0.005	68.439	0.000	0.000	0.000	0.000	0.000	0.000
348	A	380	ARG	1	0.950	0.962	66.068	-0.004	-0.004	0.000	0.000	0.000	0.000
349	A	381	GLU	-1	-0.876	-0.917	65.692	0.002	0.002	0.000	0.000	0.000	0.000
350	A	382	SER	0	-0.062	-0.011	68.695	0.000	0.000	0.000	0.000	0.000	0.000
351	A	383	PHE	0	-0.007	-0.023	70.024	0.000	0.000	0.000	0.000	0.000	0.000
352	A	384	LEU	0	-0.035	-0.022	65.559	0.000	0.000	0.000	0.000	0.000	0.000
353	A	385	SER	0	0.009	0.008	64.149	0.000	0.000	0.000	0.000	0.000	0.000
354	A	386	PHE	0	0.004	-0.010	60.477	0.000	0.000	0.000	0.000	0.000	0.000
355	A	387	SER	0	-0.001	-0.013	55.434	0.000	0.000	0.000	0.000	0.000	0.000
356	A	388	ARG	1	0.924	0.972	48.132	-0.003	-0.003	0.000	0.000	0.000	0.000
357	A	389	PRO	0	-0.017	-0.004	54.369	0.000	0.000	0.000	0.000	0.000	0.000
358	A	390	TYR	0	-0.036	-0.044	49.641	0.000	0.000	0.000	0.000	0.000	0.000
359	A	391	VAL	0	0.009	0.007	49.639	0.000	0.000	0.000	0.000	0.000	0.000
360	A	392	ARG	1	0.881	0.944	51.451	-0.003	-0.003	0.000	0.000	0.000	0.000
361	A	393	ASN	0	0.004	0.010	52.140	0.000	0.000	0.000	0.000	0.000	0.000
362	A	394	GLY	0	0.068	0.047	54.148	0.000	0.000	0.000	0.000	0.000	0.000
363	A	395	MET	0	-0.021	-0.014	56.525	0.000	0.000	0.000	0.000	0.000	0.000
364	A	396	VAL	0	0.008	0.015	56.728	0.000	0.000	0.000	0.000	0.000	0.000
365	A	397	ILE	0	0.013	0.021	59.926	0.000	0.000	0.000	0.000	0.000	0.000
366	A	398	VAL	0	-0.005	0.001	59.095	0.000	0.000	0.000	0.000	0.000	0.000
367	A	399	THR	0	0.026	0.002	61.788	0.000	0.000	0.000	0.000	0.000	0.000
368	A	400	ARG	1	0.854	0.921	62.727	-0.005	-0.005	0.000	0.000	0.000	0.000
369	A	401	GLN	0	-0.041	-0.027	58.779	0.000	0.000	0.000	0.000	0.000	0.000
370	A	402	ASP	-1	-0.832	-0.897	63.396	0.006	0.006	0.000	0.000	0.000	0.000
371	A	403	PRO	0	-0.032	-0.036	66.397	0.000	0.000	0.000	0.000	0.000	0.000
372	A	404	ASP	-1	-0.878	-0.938	68.379	0.005	0.005	0.000	0.000	0.000	0.000
373	A	405	ALA	0	-0.074	-0.024	66.248	0.000	0.000	0.000	0.000	0.000	0.000
374	A	406	PRO	0	-0.003	-0.005	67.290	0.000	0.000	0.000	0.000	0.000	0.000
375	A	407	VAL	0	0.044	0.016	64.744	0.000	0.000	0.000	0.000	0.000	0.000
376	A	408	ASP	-1	-0.823	-0.928	63.670	0.004	0.004	0.000	0.000	0.000	0.000
377	A	409	ALA	0	-0.030	-0.035	64.492	0.000	0.000	0.000	0.000	0.000	0.000
378	A	410	ASP	-1	-0.920	-0.951	66.287	0.003	0.003	0.000	0.000	0.000	0.000
379	A	411	HIS	0	-0.101	-0.039	68.514	0.000	0.000	0.000	0.000	0.000	0.000
380	A	412	LEU	0	0.001	-0.019	67.574	0.000	0.000	0.000	0.000	0.000	0.000
381	A	413	ASP	-1	-0.891	-0.942	71.362	0.003	0.003	0.000	0.000	0.000	0.000
382	A	414	GLY	0	-0.058	-0.026	75.043	0.000	0.000	0.000	0.000	0.000	0.000
383	A	415	ARG	1	0.803	0.908	71.609	-0.004	-0.004	0.000	0.000	0.000	0.000
384	A	416	THR	0	-0.011	-0.005	73.390	0.000	0.000	0.000	0.000	0.000	0.000
385	A	417	VAL	0	0.000	-0.002	67.736	0.000	0.000	0.000	0.000	0.000	0.000
386	A	418	ALA	0	0.037	0.006	67.691	0.000	0.000	0.000	0.000	0.000	0.000
387	A	419	LEU	0	-0.040	-0.026	66.952	0.000	0.000	0.000	0.000	0.000	0.000
388	A	420	VAL	0	0.019	0.015	64.647	0.000	0.000	0.000	0.000	0.000	0.000
389	A	421	ARG	1	0.887	0.928	67.843	-0.005	-0.005	0.000	0.000	0.000	0.000
390	A	422	ASN	0	-0.023	-0.014	70.034	0.000	0.000	0.000	0.000	0.000	0.000
391	A	423	SER	0	-0.007	0.006	65.544	0.000	0.000	0.000	0.000	0.000	0.000
392	A	424	ALA	0	0.033	0.000	65.641	0.000	0.000	0.000	0.000	0.000	0.000
393	A	425	ALA	0	0.006	0.005	64.879	0.000	0.000	0.000	0.000	0.000	0.000
394	A	426	ILE	0	-0.008	0.002	66.841	0.000	0.000	0.000	0.000	0.000	0.000
395	A	427	PRO	0	0.027	0.018	70.188	0.000	0.000	0.000	0.000	0.000	0.000
396	A	428	LEU	0	-0.033	-0.036	65.940	0.000	0.000	0.000	0.000	0.000	0.000
397	A	429	LEU	0	0.058	0.040	67.028	0.000	0.000	0.000	0.000	0.000	0.000
398	A	430	GLN	0	0.028	0.012	69.587	0.000	0.000	0.000	0.000	0.000	0.000
399	A	431	ARG	1	0.892	0.951	69.294	-0.003	-0.003	0.000	0.000	0.000	0.000
400	A	432	ARG	1	0.809	0.912	67.369	-0.003	-0.003	0.000	0.000	0.000	0.000
401	A	433	TYR	0	0.023	0.005	66.056	0.000	0.000	0.000	0.000	0.000	0.000
402	A	434	PRO	0	0.003	0.012	72.106	0.000	0.000	0.000	0.000	0.000	0.000
403	A	435	GLN	0	-0.021	-0.015	75.756	0.000	0.000	0.000	0.000	0.000	0.000
404	A	436	ALA	0	0.005	0.026	72.221	0.000	0.000	0.000	0.000	0.000	0.000
405	A	437	LYS	1	0.932	0.959	74.251	-0.004	-0.004	0.000	0.000	0.000	0.000
406	A	438	VAL	0	-0.002	-0.001	71.859	0.000	0.000	0.000	0.000	0.000	0.000
407	A	439	VAL	0	0.013	0.027	71.826	0.000	0.000	0.000	0.000	0.000	0.000
408	A	440	THR	0	-0.041	-0.035	71.317	0.000	0.000	0.000	0.000	0.000	0.000
409	A	441	ALA	0	0.041	0.014	68.569	0.000	0.000	0.000	0.000	0.000	0.000
410	A	442	ASP	-1	-0.807	-0.899	69.229	0.005	0.005	0.000	0.000	0.000	0.000
411	A	443	ASN	0	0.040	0.018	64.059	0.000	0.000	0.000	0.000	0.000	0.000
412	A	444	PRO	0	0.006	-0.022	60.823	0.000	0.000	0.000	0.000	0.000	0.000
413	A	445	SER	0	0.037	0.020	61.036	0.000	0.000	0.000	0.000	0.000	0.000
414	A	446	GLU	-1	-0.924	-0.963	62.284	0.006	0.006	0.000	0.000	0.000	0.000
415	A	447	ALA	0	-0.026	-0.015	64.801	0.000	0.000	0.000	0.000	0.000	0.000
416	A	448	MET	0	-0.027	0.006	58.978	0.000	0.000	0.000	0.000	0.000	0.000
417	A	449	LEU	0	0.041	0.013	62.569	0.000	0.000	0.000	0.000	0.000	0.000
418	A	450	MET	0	-0.017	0.013	65.184	0.000	0.000	0.000	0.000	0.000	0.000
419	A	451	VAL	0	-0.022	0.009	64.759	0.000	0.000	0.000	0.000	0.000	0.000
420	A	452	ALA	0	-0.019	-0.015	63.672	0.000	0.000	0.000	0.000	0.000	0.000
421	A	453	ASN	0	-0.050	-0.028	65.544	0.000	0.000	0.000	0.000	0.000	0.000
422	A	454	GLY	0	0.015	0.007	68.996	0.000	0.000	0.000	0.000	0.000	0.000
423	A	455	GLN	0	-0.079	-0.037	70.896	0.000	0.000	0.000	0.000	0.000	0.000
424	A	456	ALA	0	-0.006	0.003	69.239	0.000	0.000	0.000	0.000	0.000	0.000
425	A	457	ASP	-1	-0.827	-0.914	69.715	0.005	0.005	0.000	0.000	0.000	0.000
426	A	458	ALA	0	-0.017	-0.031	65.877	0.000	0.000	0.000	0.000	0.000	0.000
427	A	459	VAL	0	-0.011	0.022	62.810	0.000	0.000	0.000	0.000	0.000	0.000
428	A	460	VAL	0	-0.016	0.004	63.211	0.000	0.000	0.000	0.000	0.000	0.000
429	A	461	GLN	0	-0.033	-0.027	58.623	0.000	0.000	0.000	0.000	0.000	0.000
430	A	462	THR	0	0.039	0.016	55.546	0.000	0.000	0.000	0.000	0.000	0.000
431	A	463	GLN	0	0.051	0.017	50.517	0.000	0.000	0.000	0.000	0.000	0.000
432	A	464	ILE	0	-0.005	-0.021	49.765	0.000	0.000	0.000	0.000	0.000	0.000
433	A	465	SER	0	-0.047	-0.039	52.254	0.000	0.000	0.000	0.000	0.000	0.000
434	A	466	ALA	0	0.053	0.031	54.415	0.000	0.000	0.000	0.000	0.000	0.000
435	A	467	SER	0	-0.029	-0.008	50.973	0.000	0.000	0.000	0.000	0.000	0.000
436	A	468	TYR	0	-0.019	-0.003	48.617	0.001	0.001	0.000	0.000	0.000	0.000
437	A	469	TYR	0	0.057	0.013	51.512	0.001	0.001	0.000	0.000	0.000	0.000
438	A	470	VAL	0	-0.008	0.000	54.601	0.000	0.000	0.000	0.000	0.000	0.000
439	A	471	ASN	0	-0.039	-0.028	50.131	0.000	0.000	0.000	0.000	0.000	0.000
440	A	472	ARG	1	0.915	0.986	46.463	-0.012	-0.012	0.000	0.000	0.000	0.000
441	A	473	TYR	0	-0.009	-0.030	51.192	0.000	0.000	0.000	0.000	0.000	0.000
442	A	474	PHE	0	-0.015	0.009	54.558	0.000	0.000	0.000	0.000	0.000	0.000
443	A	475	ALA	0	0.105	0.052	53.368	0.000	0.000	0.000	0.000	0.000	0.000
444	A	476	GLY	0	-0.047	-0.025	55.435	0.000	0.000	0.000	0.000	0.000	0.000
445	A	477	LYS	1	0.900	0.959	58.213	-0.008	-0.008	0.000	0.000	0.000	0.000
446	A	478	LEU	0	0.025	0.015	59.001	0.000	0.000	0.000	0.000	0.000	0.000
447	A	479	ARG	1	0.921	0.974	57.773	-0.006	-0.006	0.000	0.000	0.000	0.000
448	A	480	ILE	0	-0.004	-0.016	54.795	0.000	0.000	0.000	0.000	0.000	0.000
449	A	481	ALA	0	-0.045	-0.002	58.455	0.000	0.000	0.000	0.000	0.000	0.000
450	A	482	SER	0	0.067	0.021	59.568	0.000	0.000	0.000	0.000	0.000	0.000
451	A	483	ALA	0	-0.037	-0.020	57.933	0.000	0.000	0.000	0.000	0.000	0.000
452	A	484	LEU	0	-0.005	-0.005	59.759	0.000	0.000	0.000	0.000	0.000	0.000
453	A	485	ASP	-1	-0.844	-0.906	61.686	0.003	0.003	0.000	0.000	0.000	0.000
454	A	486	LEU	0	-0.056	-0.036	62.787	0.000	0.000	0.000	0.000	0.000	0.000
455	A	487	PRO	0	0.002	-0.006	61.480	0.000	0.000	0.000	0.000	0.000	0.000
456	A	488	PRO	0	-0.017	-0.017	56.459	0.000	0.000	0.000	0.000	0.000	0.000
457	A	489	ALA	0	0.005	0.015	57.886	0.000	0.000	0.000	0.000	0.000	0.000
458	A	490	GLU	-1	-0.828	-0.929	56.412	0.003	0.003	0.000	0.000	0.000	0.000
459	A	491	ILE	0	-0.004	0.002	54.362	0.000	0.000	0.000	0.000	0.000	0.000
460	A	492	ALA	0	-0.002	-0.003	55.015	0.000	0.000	0.000	0.000	0.000	0.000
461	A	493	LEU	0	0.055	0.033	53.403	0.000	0.000	0.000	0.000	0.000	0.000
462	A	494	ALA	0	0.001	-0.001	57.327	0.000	0.000	0.000	0.000	0.000	0.000
463	A	495	THR	0	0.071	0.058	60.796	0.000	0.000	0.000	0.000	0.000	0.000
464	A	496	THR	0	0.061	0.024	63.300	0.000	0.000	0.000	0.000	0.000	0.000
465	A	497	ARG	1	0.888	0.938	66.263	-0.002	-0.002	0.000	0.000	0.000	0.000
466	A	498	GLY	0	-0.006	0.002	67.769	0.000	0.000	0.000	0.000	0.000	0.000
467	A	499	GLN	0	0.054	0.030	63.673	0.000	0.000	0.000	0.000	0.000	0.000
468	A	500	THR	0	-0.025	-0.009	63.553	0.000	0.000	0.000	0.000	0.000	0.000
469	A	501	GLU	-1	-0.871	-0.951	61.209	0.002	0.002	0.000	0.000	0.000	0.000
470	A	502	LEU	0	0.041	0.038	58.094	0.000	0.000	0.000	0.000	0.000	0.000
471	A	503	MET	0	-0.003	-0.003	58.133	0.000	0.000	0.000	0.000	0.000	0.000
472	A	504	SER	0	-0.143	-0.113	57.746	0.000	0.000	0.000	0.000	0.000	0.000
473	A	505	ILE	0	0.048	0.015	53.868	0.000	0.000	0.000	0.000	0.000	0.000
474	A	506	LEU	0	0.012	0.007	53.642	0.000	0.000	0.000	0.000	0.000	0.000
475	A	507	ASN	0	0.019	-0.004	52.939	0.000	0.000	0.000	0.000	0.000	0.000
476	A	508	LYS	1	0.833	0.916	52.124	-0.001	-0.001	0.000	0.000	0.000	0.000
477	A	509	ALA	0	0.042	0.027	49.250	0.000	0.000	0.000	0.000	0.000	0.000
478	A	510	LEU	0	0.011	0.007	48.279	0.000	0.000	0.000	0.000	0.000	0.000
479	A	511	TYR	0	-0.079	-0.039	48.695	0.000	0.000	0.000	0.000	0.000	0.000
480	A	512	SER	0	-0.045	-0.023	45.337	0.000	0.000	0.000	0.000	0.000	0.000
481	A	513	ILE	0	-0.022	0.008	44.036	0.000	0.000	0.000	0.000	0.000	0.000
482	A	514	SER	0	0.031	0.023	40.626	0.000	0.000	0.000	0.000	0.000	0.000
483	A	515	ASN	0	0.003	-0.041	43.001	0.001	0.001	0.000	0.000	0.000	0.000
484	A	516	ASP	-1	-0.892	-0.939	37.272	0.005	0.005	0.000	0.000	0.000	0.000
485	A	517	GLU	-1	-0.853	-0.925	39.011	0.007	0.007	0.000	0.000	0.000	0.000
486	A	518	LEU	0	-0.032	-0.019	40.814	0.001	0.001	0.000	0.000	0.000	0.000
487	A	519	ALA	0	0.009	0.013	41.526	0.001	0.001	0.000	0.000	0.000	0.000
488	A	520	SER	0	0.041	0.039	38.197	0.001	0.001	0.000	0.000	0.000	0.000
489	A	521	ILE	0	-0.043	-0.021	40.227	0.001	0.001	0.000	0.000	0.000	0.000
490	A	522	ILE	0	0.011	-0.013	42.910	0.001	0.001	0.000	0.000	0.000	0.000
491	A	523	SER	0	-0.027	-0.031	40.957	0.000	0.000	0.000	0.000	0.000	0.000
492	A	524	ARG	1	0.946	0.993	38.599	-0.012	-0.012	0.000	0.000	0.000	0.000
493	A	525	TRP	0	-0.009	0.013	41.854	0.001	0.001	0.000	0.000	0.000	0.000
494	A	526	ARG	1	0.746	0.847	45.523	-0.010	-0.010	0.000	0.000	0.000	0.000
495	A	527	GLY	0	-0.008	0.015	42.889	0.000	0.000	0.000	0.000	0.000	0.000
496	A	528	SER	0	-0.001	-0.027	41.823	0.000	0.000	0.000	0.000	0.000	0.000
497	A	529	ASP	-1	-0.859	-0.904	43.987	0.011	0.011	0.000	0.000	0.000	0.000
498	A	530	GLY	0	0.012	0.007	44.896	0.000	0.000	0.000	0.000	0.000	0.000
499	A	531	ASP	-1	-0.815	-0.874	45.740	0.013	0.013	0.000	0.000	0.000	0.000
500	A	532	PRO	0	-0.003	0.000	48.009	0.001	0.001	0.000	0.000	0.000	0.000
501	A	533	ARG	1	0.907	0.941	50.119	-0.010	-0.010	0.000	0.000	0.000	0.000
502	A	534	THR	0	-0.004	-0.042	47.652	0.000	0.000	0.000	0.000	0.000	0.000
503	A	535	TRP	0	0.012	0.000	43.763	0.000	0.000	0.000	0.000	0.000	0.000
504	A	536	TYR	0	-0.077	-0.035	49.724	0.000	0.000	0.000	0.000	0.000	0.000
505	A	537	ALA	0	0.004	-0.001	52.751	0.000	0.000	0.000	0.000	0.000	0.000
506	A	538	TYR	0	0.023	0.012	46.695	0.000	0.000	0.000	0.000	0.000	0.000
507	A	539	ARG	1	0.949	0.979	51.085	-0.014	-0.014	0.000	0.000	0.000	0.000
508	A	540	ASN	0	-0.032	-0.028	52.761	0.000	0.000	0.000	0.000	0.000	0.000
509	A	541	GLU	-1	-0.891	-0.934	54.138	0.012	0.012	0.000	0.000	0.000	0.000
510	A	542	ILE	0	-0.061	-0.033	49.911	0.000	0.000	0.000	0.000	0.000	0.000
511	A	543	TYR	0	-0.078	-0.037	54.340	0.000	0.000	0.000	0.000	0.000	0.000
512	A	544	LEU	0	-0.047	-0.010	57.287	0.000	0.000	0.000	0.000	0.000	0.000
513	A	545	GLU	-1	-0.992	-0.980	56.854	0.012	0.012	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:33:SER)