FMO DATABASE

FMODB ID: 6Y1JZ

Calculation Name: 1U04-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1U04

Chain ID: A

ChEMBL ID:

UniProt ID: Q8U3D2

Base Structure: X-ray

Registration Date: 2023-09-24

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	722
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-19342856.491414
FMO2-HF: Nuclear repulsion	19048518.476524
FMO2-HF: Total energy	-294338.01489
FMO2-MP2: Total energy	-295208.163815

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:0:SER)

Summations of interaction energy for fragment #1(A:0: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.
-23.149	-15.213	3.182	-4.733	-6.383	0.012

Interaction energy analysis for fragmet #1(A:0:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.024 / q_NPA : 0.002

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	2	LYS	1	0.943	0.952	3.515	-0.356	1.670	-0.004	-1.162	-0.860	0.002
4	A	3	ALA	0	-0.045	-0.035	6.133	1.264	1.264	0.000	0.000	0.000	0.000
5	A	4	ILE	0	0.075	0.056	8.787	-0.327	-0.327	0.000	0.000	0.000	0.000
6	A	5	VAL	0	-0.057	-0.021	11.050	0.189	0.189	0.000	0.000	0.000	0.000
7	A	6	VAL	0	0.105	0.057	13.847	-0.089	-0.089	0.000	0.000	0.000	0.000
8	A	7	ILE	0	-0.022	-0.019	16.051	0.021	0.021	0.000	0.000	0.000	0.000
9	A	8	ASN	0	-0.018	-0.014	18.594	-0.012	-0.012	0.000	0.000	0.000	0.000
10	A	9	LEU	0	-0.011	-0.017	20.517	-0.015	-0.015	0.000	0.000	0.000	0.000
11	A	10	VAL	0	0.049	0.045	23.296	0.011	0.011	0.000	0.000	0.000	0.000
12	A	11	LYS	1	0.962	0.986	25.574	0.117	0.117	0.000	0.000	0.000	0.000
13	A	12	ILE	0	0.002	0.011	26.882	0.016	0.016	0.000	0.000	0.000	0.000
14	A	13	ASN	0	0.039	0.014	30.367	-0.017	-0.017	0.000	0.000	0.000	0.000
15	A	14	LYS	1	1.035	0.990	32.715	0.109	0.109	0.000	0.000	0.000	0.000
16	A	15	LYS	1	0.833	0.922	34.035	0.042	0.042	0.000	0.000	0.000	0.000
17	A	16	ILE	0	-0.012	-0.005	34.370	0.004	0.004	0.000	0.000	0.000	0.000
18	A	17	ILE	0	-0.074	-0.030	33.493	0.000	0.000	0.000	0.000	0.000	0.000
19	A	18	PRO	0	-0.028	-0.003	37.513	0.004	0.004	0.000	0.000	0.000	0.000
20	A	19	ASP	-1	-0.911	-0.958	41.120	-0.073	-0.073	0.000	0.000	0.000	0.000
21	A	20	LYS	1	0.935	0.969	43.597	0.056	0.056	0.000	0.000	0.000	0.000
22	A	21	ILE	0	-0.057	-0.009	39.808	0.002	0.002	0.000	0.000	0.000	0.000
23	A	22	TYR	0	0.010	0.000	44.297	-0.001	-0.001	0.000	0.000	0.000	0.000
24	A	23	VAL	0	0.004	0.012	44.384	-0.001	-0.001	0.000	0.000	0.000	0.000
25	A	24	TYR	0	0.034	0.016	46.845	0.003	0.003	0.000	0.000	0.000	0.000
26	A	25	ARG	1	0.901	0.950	48.071	0.072	0.072	0.000	0.000	0.000	0.000
27	A	26	LEU	0	0.009	0.025	50.096	0.003	0.003	0.000	0.000	0.000	0.000
28	A	39	TYR	0	0.042	-0.002	50.492	0.000	0.000	0.000	0.000	0.000	0.000
29	A	40	SER	0	-0.083	-0.051	46.289	-0.001	-0.001	0.000	0.000	0.000	0.000
30	A	41	ILE	0	0.143	0.094	45.175	0.001	0.001	0.000	0.000	0.000	0.000
31	A	42	TYR	0	-0.014	-0.020	39.673	-0.001	-0.001	0.000	0.000	0.000	0.000
32	A	43	ARG	1	0.867	0.927	44.172	0.034	0.034	0.000	0.000	0.000	0.000
33	A	44	LEU	0	0.091	0.076	46.441	0.001	0.001	0.000	0.000	0.000	0.000
34	A	45	ALA	0	0.036	0.019	43.633	0.001	0.001	0.000	0.000	0.000	0.000
35	A	46	TYR	0	-0.030	-0.007	40.924	-0.001	-0.001	0.000	0.000	0.000	0.000
36	A	47	GLU	-1	-0.860	-0.943	44.312	-0.034	-0.034	0.000	0.000	0.000	0.000
37	A	48	ASN	0	0.019	0.038	47.248	0.003	0.003	0.000	0.000	0.000	0.000
38	A	49	VAL	0	-0.007	-0.012	42.833	-0.003	-0.003	0.000	0.000	0.000	0.000
39	A	50	GLY	0	0.078	0.034	42.267	-0.004	-0.004	0.000	0.000	0.000	0.000
40	A	51	ILE	0	-0.097	-0.046	37.722	0.001	0.001	0.000	0.000	0.000	0.000
41	A	52	VAL	0	-0.009	-0.018	40.202	0.002	0.002	0.000	0.000	0.000	0.000
42	A	53	ILE	0	-0.014	-0.023	39.487	-0.007	-0.007	0.000	0.000	0.000	0.000
43	A	54	ASP	-1	-0.829	-0.924	39.689	-0.107	-0.107	0.000	0.000	0.000	0.000
44	A	55	PRO	0	-0.087	-0.057	39.681	0.006	0.006	0.000	0.000	0.000	0.000
45	A	56	GLU	-1	-0.875	-0.929	41.803	-0.085	-0.085	0.000	0.000	0.000	0.000
46	A	57	ASN	0	-0.089	-0.042	44.756	0.008	0.008	0.000	0.000	0.000	0.000
47	A	58	LEU	0	-0.011	-0.021	46.486	0.002	0.002	0.000	0.000	0.000	0.000
48	A	59	ILE	0	0.031	0.029	44.242	0.002	0.002	0.000	0.000	0.000	0.000
49	A	60	ILE	0	-0.020	-0.009	43.816	-0.005	-0.005	0.000	0.000	0.000	0.000
50	A	61	ALA	0	0.028	0.015	41.803	-0.001	-0.001	0.000	0.000	0.000	0.000
51	A	62	THR	0	-0.047	-0.014	43.158	0.001	0.001	0.000	0.000	0.000	0.000
52	A	63	THR	0	-0.012	-0.006	41.845	-0.001	-0.001	0.000	0.000	0.000	0.000
53	A	64	LYS	1	0.888	0.945	45.057	0.047	0.047	0.000	0.000	0.000	0.000
54	A	65	GLU	-1	-0.897	-0.956	48.624	-0.045	-0.045	0.000	0.000	0.000	0.000
55	A	66	LEU	0	-0.080	-0.025	50.160	0.002	0.002	0.000	0.000	0.000	0.000
56	A	67	GLU	-1	-0.898	-0.935	52.053	-0.033	-0.033	0.000	0.000	0.000	0.000
57	A	68	TYR	0	-0.107	-0.069	53.572	0.000	0.000	0.000	0.000	0.000	0.000
58	A	69	GLU	-1	-0.960	-0.970	55.595	-0.030	-0.030	0.000	0.000	0.000	0.000
59	A	70	GLY	0	-0.017	-0.010	57.465	0.001	0.001	0.000	0.000	0.000	0.000
60	A	71	GLU	-1	-0.932	-0.971	56.185	-0.049	-0.049	0.000	0.000	0.000	0.000
61	A	72	PHE	0	0.018	-0.032	53.381	-0.002	-0.002	0.000	0.000	0.000	0.000
62	A	73	ILE	0	-0.004	0.007	53.034	0.002	0.002	0.000	0.000	0.000	0.000
63	A	74	PRO	0	-0.022	-0.016	51.957	-0.003	-0.003	0.000	0.000	0.000	0.000
64	A	75	GLU	-1	-0.874	-0.936	48.580	-0.074	-0.074	0.000	0.000	0.000	0.000
65	A	76	GLY	0	-0.006	-0.002	49.317	-0.003	-0.003	0.000	0.000	0.000	0.000
66	A	77	GLU	-1	-0.939	-0.981	47.660	-0.069	-0.069	0.000	0.000	0.000	0.000
67	A	78	ILE	0	-0.031	-0.005	41.538	-0.003	-0.003	0.000	0.000	0.000	0.000
68	A	79	SER	0	0.020	-0.011	41.181	0.001	0.001	0.000	0.000	0.000	0.000
69	A	80	PHE	0	0.050	-0.005	33.420	-0.007	-0.007	0.000	0.000	0.000	0.000
70	A	81	SER	0	-0.025	-0.007	35.809	-0.006	-0.006	0.000	0.000	0.000	0.000
71	A	82	GLU	-1	-0.839	-0.902	36.121	-0.121	-0.121	0.000	0.000	0.000	0.000
72	A	83	LEU	0	-0.041	0.008	36.382	-0.003	-0.003	0.000	0.000	0.000	0.000
73	A	84	ARG	1	0.953	0.971	31.867	0.153	0.153	0.000	0.000	0.000	0.000
74	A	85	ASN	0	0.093	0.022	27.793	0.017	0.017	0.000	0.000	0.000	0.000
75	A	86	ASP	-1	-0.946	-0.976	29.549	-0.182	-0.182	0.000	0.000	0.000	0.000
76	A	87	TYR	0	-0.017	-0.027	31.236	0.004	0.004	0.000	0.000	0.000	0.000
77	A	88	GLN	0	0.032	0.038	31.827	-0.003	-0.003	0.000	0.000	0.000	0.000
78	A	89	SER	0	0.064	0.015	29.241	0.007	0.007	0.000	0.000	0.000	0.000
79	A	90	LYS	1	0.859	0.941	31.522	0.129	0.129	0.000	0.000	0.000	0.000
80	A	91	LEU	0	0.034	0.017	34.211	0.009	0.009	0.000	0.000	0.000	0.000
81	A	92	VAL	0	0.058	0.029	32.246	0.008	0.008	0.000	0.000	0.000	0.000
82	A	93	LEU	0	-0.033	-0.010	32.209	0.008	0.008	0.000	0.000	0.000	0.000
83	A	94	ARG	1	0.701	0.814	34.430	0.057	0.057	0.000	0.000	0.000	0.000
84	A	95	LEU	0	0.048	0.017	37.306	0.007	0.007	0.000	0.000	0.000	0.000
85	A	96	LEU	0	0.011	0.005	32.002	0.006	0.006	0.000	0.000	0.000	0.000
86	A	97	LYS	1	0.883	0.957	36.686	0.033	0.033	0.000	0.000	0.000	0.000
87	A	98	GLU	-1	-0.860	-0.900	39.079	-0.032	-0.032	0.000	0.000	0.000	0.000
88	A	99	ASN	0	-0.078	-0.027	38.825	0.005	0.005	0.000	0.000	0.000	0.000
89	A	100	GLY	0	0.007	0.010	40.228	0.004	0.004	0.000	0.000	0.000	0.000
90	A	101	ILE	0	-0.009	-0.002	33.889	0.006	0.006	0.000	0.000	0.000	0.000
91	A	102	GLY	0	0.047	-0.002	36.196	-0.008	-0.008	0.000	0.000	0.000	0.000
92	A	103	GLU	-1	-0.839	-0.930	33.566	-0.026	-0.026	0.000	0.000	0.000	0.000
93	A	104	TYR	0	-0.056	-0.021	36.010	0.010	0.010	0.000	0.000	0.000	0.000
94	A	105	GLU	-1	-0.811	-0.925	38.675	-0.007	-0.007	0.000	0.000	0.000	0.000
95	A	106	LEU	0	0.101	0.038	32.333	0.007	0.007	0.000	0.000	0.000	0.000
96	A	107	SER	0	-0.042	-0.011	35.193	0.010	0.010	0.000	0.000	0.000	0.000
97	A	108	LYS	1	0.838	0.922	36.239	-0.004	-0.004	0.000	0.000	0.000	0.000
98	A	109	LEU	0	0.034	0.028	35.978	0.006	0.006	0.000	0.000	0.000	0.000
99	A	110	LEU	0	0.070	0.050	31.295	0.008	0.008	0.000	0.000	0.000	0.000
100	A	111	ARG	1	0.823	0.904	34.778	-0.021	-0.021	0.000	0.000	0.000	0.000
101	A	112	LYS	1	0.902	0.962	37.576	-0.036	-0.036	0.000	0.000	0.000	0.000
102	A	113	PHE	0	0.021	0.016	33.927	0.005	0.005	0.000	0.000	0.000	0.000
103	A	114	ARG	1	0.902	0.966	31.023	-0.111	-0.111	0.000	0.000	0.000	0.000
104	A	115	LYS	1	0.988	0.986	34.761	-0.080	-0.080	0.000	0.000	0.000	0.000
105	A	116	PRO	0	-0.010	0.001	37.406	0.004	0.004	0.000	0.000	0.000	0.000
106	A	117	LYS	1	0.950	1.002	36.498	-0.105	-0.105	0.000	0.000	0.000	0.000
107	A	118	THR	0	-0.007	-0.010	39.780	-0.004	-0.004	0.000	0.000	0.000	0.000
108	A	119	PHE	0	0.013	0.005	36.353	0.005	0.005	0.000	0.000	0.000	0.000
109	A	120	GLY	0	0.045	0.028	41.701	-0.003	-0.003	0.000	0.000	0.000	0.000
110	A	121	ASP	-1	-0.809	-0.908	44.931	0.042	0.042	0.000	0.000	0.000	0.000
111	A	122	TYR	0	-0.012	-0.010	41.270	-0.006	-0.006	0.000	0.000	0.000	0.000
112	A	123	LYS	1	0.924	0.951	41.124	-0.036	-0.036	0.000	0.000	0.000	0.000
113	A	124	VAL	0	-0.016	-0.001	34.763	-0.005	-0.005	0.000	0.000	0.000	0.000
114	A	125	ILE	0	-0.031	-0.044	37.573	0.003	0.003	0.000	0.000	0.000	0.000
115	A	126	PRO	0	0.017	0.026	33.315	-0.005	-0.005	0.000	0.000	0.000	0.000
116	A	127	SER	0	-0.084	-0.056	33.300	-0.005	-0.005	0.000	0.000	0.000	0.000
117	A	128	VAL	0	0.025	0.002	30.849	0.007	0.007	0.000	0.000	0.000	0.000
118	A	129	GLU	-1	-0.878	-0.934	28.428	-0.043	-0.043	0.000	0.000	0.000	0.000
119	A	130	MET	0	-0.055	-0.026	29.251	0.003	0.003	0.000	0.000	0.000	0.000
120	A	131	SER	0	-0.058	-0.022	27.176	-0.012	-0.012	0.000	0.000	0.000	0.000
121	A	132	VAL	0	0.049	0.029	28.097	0.004	0.004	0.000	0.000	0.000	0.000
122	A	133	ILE	0	-0.054	-0.026	22.158	-0.011	-0.011	0.000	0.000	0.000	0.000
123	A	134	LYS	1	0.877	0.948	25.560	0.218	0.218	0.000	0.000	0.000	0.000
124	A	135	HIS	0	0.019	0.009	17.745	0.001	0.001	0.000	0.000	0.000	0.000
125	A	136	ASP	-1	-0.819	-0.885	21.683	-0.347	-0.347	0.000	0.000	0.000	0.000
126	A	137	GLU	-1	-0.998	-1.030	23.729	-0.208	-0.208	0.000	0.000	0.000	0.000
127	A	138	ASP	-1	-0.939	-0.959	25.028	-0.171	-0.171	0.000	0.000	0.000	0.000
128	A	139	PHE	0	-0.026	-0.040	26.205	-0.014	-0.014	0.000	0.000	0.000	0.000
129	A	140	TYR	0	0.004	-0.001	23.147	0.017	0.017	0.000	0.000	0.000	0.000
130	A	141	LEU	0	0.037	0.021	26.187	-0.006	-0.006	0.000	0.000	0.000	0.000
131	A	142	VAL	0	-0.058	-0.028	23.654	0.004	0.004	0.000	0.000	0.000	0.000
132	A	143	ILE	0	0.045	0.023	25.717	0.005	0.005	0.000	0.000	0.000	0.000
133	A	144	HIS	0	-0.032	-0.020	24.481	0.016	0.016	0.000	0.000	0.000	0.000
134	A	145	ILE	0	0.017	0.025	26.615	0.000	0.000	0.000	0.000	0.000	0.000
135	A	146	ILE	0	-0.018	0.012	27.679	0.008	0.008	0.000	0.000	0.000	0.000
136	A	147	HIS	0	-0.031	-0.049	29.175	0.013	0.013	0.000	0.000	0.000	0.000
137	A	148	GLN	0	0.041	0.044	33.182	-0.006	-0.006	0.000	0.000	0.000	0.000
138	A	149	ILE	0	0.002	0.005	34.961	0.007	0.007	0.000	0.000	0.000	0.000
139	A	150	GLN	0	-0.018	-0.028	38.477	-0.008	-0.008	0.000	0.000	0.000	0.000
140	A	151	SER	0	0.019	0.014	42.196	0.006	0.006	0.000	0.000	0.000	0.000
141	A	152	MET	0	-0.049	-0.038	44.638	-0.003	-0.003	0.000	0.000	0.000	0.000
142	A	153	LYS	1	0.913	0.984	47.866	-0.040	-0.040	0.000	0.000	0.000	0.000
143	A	154	THR	0	0.026	0.018	49.402	0.000	0.000	0.000	0.000	0.000	0.000
144	A	155	LEU	0	0.037	-0.005	48.714	0.002	0.002	0.000	0.000	0.000	0.000
145	A	156	TRP	0	-0.047	-0.017	51.008	0.001	0.001	0.000	0.000	0.000	0.000
146	A	157	GLU	-1	-0.913	-0.968	53.609	0.023	0.023	0.000	0.000	0.000	0.000
147	A	158	LEU	0	-0.116	-0.055	47.393	0.002	0.002	0.000	0.000	0.000	0.000
148	A	159	VAL	0	-0.027	-0.001	51.233	0.001	0.001	0.000	0.000	0.000	0.000
149	A	160	ASN	0	-0.007	0.004	53.348	0.000	0.000	0.000	0.000	0.000	0.000
150	A	161	LYS	1	0.868	0.918	56.594	-0.019	-0.019	0.000	0.000	0.000	0.000
151	A	162	ASP	-1	-0.796	-0.899	57.210	0.016	0.016	0.000	0.000	0.000	0.000
152	A	163	PRO	0	-0.039	-0.040	56.690	-0.001	-0.001	0.000	0.000	0.000	0.000
153	A	164	LYS	1	0.832	0.933	56.123	-0.017	-0.017	0.000	0.000	0.000	0.000
154	A	165	GLU	-1	-0.743	-0.854	53.029	0.028	0.028	0.000	0.000	0.000	0.000
155	A	166	LEU	0	-0.062	-0.036	52.091	0.000	0.000	0.000	0.000	0.000	0.000
156	A	167	GLU	-1	-0.921	-0.986	51.261	0.004	0.004	0.000	0.000	0.000	0.000
157	A	168	GLU	-1	-0.881	-0.940	50.572	0.019	0.019	0.000	0.000	0.000	0.000
158	A	169	PHE	0	0.007	0.003	45.367	0.001	0.001	0.000	0.000	0.000	0.000
159	A	170	LEU	0	-0.059	-0.047	46.452	0.000	0.000	0.000	0.000	0.000	0.000
160	A	171	MET	0	-0.013	0.002	45.913	-0.003	-0.003	0.000	0.000	0.000	0.000
161	A	172	THR	0	-0.023	0.004	44.213	0.000	0.000	0.000	0.000	0.000	0.000
162	A	173	HIS	1	0.856	0.931	41.184	-0.027	-0.027	0.000	0.000	0.000	0.000
163	A	174	LYS	1	0.936	0.987	41.669	0.011	0.011	0.000	0.000	0.000	0.000
164	A	175	GLU	-1	-0.929	-0.971	37.381	-0.014	-0.014	0.000	0.000	0.000	0.000
165	A	176	ASN	0	-0.016	-0.011	35.593	-0.009	-0.009	0.000	0.000	0.000	0.000
166	A	177	LEU	0	-0.053	-0.003	38.274	0.001	0.001	0.000	0.000	0.000	0.000
167	A	178	MET	0	-0.027	-0.015	38.194	-0.009	-0.009	0.000	0.000	0.000	0.000
168	A	179	LEU	0	0.015	0.009	42.667	0.005	0.005	0.000	0.000	0.000	0.000
169	A	180	LYS	1	0.900	0.971	42.420	-0.012	-0.012	0.000	0.000	0.000	0.000
170	A	181	ASP	-1	-0.720	-0.847	46.651	0.003	0.003	0.000	0.000	0.000	0.000
171	A	182	ILE	0	-0.067	-0.040	48.658	-0.001	-0.001	0.000	0.000	0.000	0.000
172	A	183	ALA	0	0.031	0.024	50.914	0.001	0.001	0.000	0.000	0.000	0.000
173	A	184	SER	0	0.010	0.008	51.792	-0.001	-0.001	0.000	0.000	0.000	0.000
174	A	185	PRO	0	0.016	0.008	51.788	0.002	0.002	0.000	0.000	0.000	0.000
175	A	186	LEU	0	0.025	0.004	48.978	0.000	0.000	0.000	0.000	0.000	0.000
176	A	187	LYS	1	0.821	0.934	46.510	-0.008	-0.008	0.000	0.000	0.000	0.000
177	A	188	THR	0	0.025	0.012	46.184	0.000	0.000	0.000	0.000	0.000	0.000
178	A	189	VAL	0	0.011	0.006	41.689	0.003	0.003	0.000	0.000	0.000	0.000
179	A	190	TYR	0	-0.015	-0.026	44.889	-0.005	-0.005	0.000	0.000	0.000	0.000
180	A	191	LYS	1	0.948	0.982	39.002	0.029	0.029	0.000	0.000	0.000	0.000
181	A	192	PRO	0	0.027	0.012	44.497	-0.003	-0.003	0.000	0.000	0.000	0.000
182	A	193	CYS	0	-0.080	-0.019	46.404	-0.003	-0.003	0.000	0.000	0.000	0.000
183	A	194	PHE	0	0.026	-0.003	45.447	0.002	0.002	0.000	0.000	0.000	0.000
184	A	195	GLU	-1	-0.940	-0.981	48.888	-0.014	-0.014	0.000	0.000	0.000	0.000
185	A	196	GLU	-1	-0.909	-0.964	47.738	-0.032	-0.032	0.000	0.000	0.000	0.000
186	A	197	TYR	0	-0.019	-0.017	45.335	0.001	0.001	0.000	0.000	0.000	0.000
187	A	198	THR	0	0.007	0.028	47.266	0.002	0.002	0.000	0.000	0.000	0.000
188	A	199	LYS	1	0.893	0.932	42.249	0.000	0.000	0.000	0.000	0.000	0.000
189	A	200	LYS	1	1.016	1.020	47.642	0.007	0.007	0.000	0.000	0.000	0.000
190	A	201	PRO	0	-0.013	0.012	49.804	-0.003	-0.003	0.000	0.000	0.000	0.000
191	A	202	LYS	1	0.962	0.975	50.996	0.019	0.019	0.000	0.000	0.000	0.000
192	A	203	LEU	0	-0.014	-0.009	53.120	0.000	0.000	0.000	0.000	0.000	0.000
193	A	204	ASP	-1	-0.790	-0.867	56.101	-0.009	-0.009	0.000	0.000	0.000	0.000
194	A	205	HIS	0	0.025	0.000	59.765	0.001	0.001	0.000	0.000	0.000	0.000
195	A	206	ASN	0	0.023	0.026	62.417	0.001	0.001	0.000	0.000	0.000	0.000
196	A	207	GLN	0	0.079	0.016	63.926	0.000	0.000	0.000	0.000	0.000	0.000
197	A	208	GLU	-1	-0.883	-0.932	66.004	-0.002	-0.002	0.000	0.000	0.000	0.000
198	A	209	ILE	0	-0.044	-0.009	60.090	0.000	0.000	0.000	0.000	0.000	0.000
199	A	210	VAL	0	-0.005	-0.002	60.651	0.000	0.000	0.000	0.000	0.000	0.000
200	A	211	LYS	1	0.986	0.992	62.278	-0.002	-0.002	0.000	0.000	0.000	0.000
201	A	212	TYR	0	0.025	0.013	61.898	0.000	0.000	0.000	0.000	0.000	0.000
202	A	213	TRP	0	0.045	0.016	58.708	0.000	0.000	0.000	0.000	0.000	0.000
203	A	214	TYR	0	-0.014	-0.013	60.014	0.000	0.000	0.000	0.000	0.000	0.000
204	A	215	ASN	0	-0.062	-0.037	61.414	0.000	0.000	0.000	0.000	0.000	0.000
205	A	216	TYR	0	0.047	0.027	57.689	-0.001	-0.001	0.000	0.000	0.000	0.000
206	A	217	HIS	1	0.755	0.842	54.795	0.001	0.001	0.000	0.000	0.000	0.000
207	A	218	ILE	0	-0.022	-0.008	59.740	0.000	0.000	0.000	0.000	0.000	0.000
208	A	219	GLU	-1	-0.905	-0.953	62.671	-0.003	-0.003	0.000	0.000	0.000	0.000
209	A	220	ARG	1	0.944	0.985	57.983	0.012	0.012	0.000	0.000	0.000	0.000
210	A	221	TYR	0	-0.085	-0.058	54.973	-0.001	-0.001	0.000	0.000	0.000	0.000
211	A	222	TRP	0	-0.020	-0.011	55.459	0.001	0.001	0.000	0.000	0.000	0.000
212	A	223	ASN	0	0.050	0.028	61.884	0.001	0.001	0.000	0.000	0.000	0.000
213	A	224	THR	0	0.028	0.010	64.530	0.000	0.000	0.000	0.000	0.000	0.000
214	A	225	PRO	0	0.028	0.010	66.290	0.001	0.001	0.000	0.000	0.000	0.000
215	A	226	GLU	-1	-0.885	-0.939	65.087	0.010	0.010	0.000	0.000	0.000	0.000
216	A	227	ALA	0	0.013	0.014	61.552	0.001	0.001	0.000	0.000	0.000	0.000
217	A	228	LYS	1	0.924	0.960	62.418	-0.002	-0.002	0.000	0.000	0.000	0.000
218	A	229	LEU	0	0.016	0.009	64.588	0.001	0.001	0.000	0.000	0.000	0.000
219	A	230	GLU	-1	-0.940	-0.967	57.829	0.015	0.015	0.000	0.000	0.000	0.000
220	A	231	PHE	0	0.007	0.000	58.485	0.001	0.001	0.000	0.000	0.000	0.000
221	A	232	TYR	0	-0.015	-0.020	60.692	0.001	0.001	0.000	0.000	0.000	0.000
222	A	233	ARG	1	0.910	0.972	61.708	-0.015	-0.015	0.000	0.000	0.000	0.000
223	A	234	LYS	1	0.894	0.963	52.301	-0.014	-0.014	0.000	0.000	0.000	0.000
224	A	235	PHE	0	-0.019	-0.027	54.201	0.001	0.001	0.000	0.000	0.000	0.000
225	A	236	GLY	0	0.067	0.060	59.084	0.000	0.000	0.000	0.000	0.000	0.000
226	A	237	GLN	0	-0.014	-0.026	62.641	-0.002	-0.002	0.000	0.000	0.000	0.000
227	A	238	VAL	0	-0.037	-0.006	62.843	0.001	0.001	0.000	0.000	0.000	0.000
228	A	239	ASP	-1	-0.822	-0.892	61.490	0.012	0.012	0.000	0.000	0.000	0.000
229	A	240	LEU	0	0.006	-0.022	62.655	-0.001	-0.001	0.000	0.000	0.000	0.000
230	A	241	LYS	1	0.963	0.984	63.523	-0.013	-0.013	0.000	0.000	0.000	0.000
231	A	242	GLN	0	-0.038	-0.025	58.030	0.000	0.000	0.000	0.000	0.000	0.000
232	A	243	PRO	0	0.006	0.009	56.823	-0.001	-0.001	0.000	0.000	0.000	0.000
233	A	244	ALA	0	-0.030	-0.023	57.312	0.001	0.001	0.000	0.000	0.000	0.000
234	A	245	ILE	0	0.018	-0.008	50.648	0.000	0.000	0.000	0.000	0.000	0.000
235	A	246	LEU	0	0.040	0.033	52.837	-0.002	-0.002	0.000	0.000	0.000	0.000
236	A	247	ALA	0	0.028	-0.017	48.480	0.000	0.000	0.000	0.000	0.000	0.000
237	A	248	LYN	0	0.001	0.031	45.612	-0.003	-0.003	0.000	0.000	0.000	0.000
238	A	249	PHE	0	0.011	0.006	45.682	0.002	0.002	0.000	0.000	0.000	0.000
239	A	250	ALA	0	-0.017	-0.004	41.138	-0.003	-0.003	0.000	0.000	0.000	0.000
240	A	251	SER	0	-0.016	-0.008	40.498	-0.004	-0.004	0.000	0.000	0.000	0.000
241	A	252	LYS	1	0.641	0.786	41.387	0.039	0.039	0.000	0.000	0.000	0.000
242	A	253	ILE	0	0.084	0.053	37.152	0.000	0.000	0.000	0.000	0.000	0.000
243	A	254	LYS	1	0.935	0.975	39.934	0.079	0.079	0.000	0.000	0.000	0.000
244	A	255	LYS	1	1.085	1.085	43.611	0.048	0.048	0.000	0.000	0.000	0.000
245	A	256	ASN	0	0.145	0.027	46.440	-0.003	-0.003	0.000	0.000	0.000	0.000
246	A	257	LYS	1	0.945	0.934	42.118	0.040	0.040	0.000	0.000	0.000	0.000
247	A	258	ASN	0	0.008	0.055	47.869	0.000	0.000	0.000	0.000	0.000	0.000
248	A	259	TYR	0	-0.033	-0.051	50.072	-0.001	-0.001	0.000	0.000	0.000	0.000
249	A	260	LYS	1	0.938	0.976	50.913	0.027	0.027	0.000	0.000	0.000	0.000
250	A	261	ILE	0	-0.025	0.004	50.473	0.000	0.000	0.000	0.000	0.000	0.000
251	A	262	TYR	0	0.002	-0.024	53.169	0.000	0.000	0.000	0.000	0.000	0.000
252	A	263	LEU	0	-0.061	-0.030	49.551	0.000	0.000	0.000	0.000	0.000	0.000
253	A	264	LEU	0	0.050	0.030	54.115	0.000	0.000	0.000	0.000	0.000	0.000
254	A	265	PRO	0	0.057	0.035	53.023	0.001	0.001	0.000	0.000	0.000	0.000
255	A	266	GLN	0	0.011	0.007	53.697	0.001	0.001	0.000	0.000	0.000	0.000
256	A	267	LEU	0	-0.050	-0.036	54.699	0.001	0.001	0.000	0.000	0.000	0.000
257	A	268	VAL	0	-0.031	-0.003	49.522	-0.001	-0.001	0.000	0.000	0.000	0.000
258	A	269	VAL	0	0.007	0.015	45.947	0.002	0.002	0.000	0.000	0.000	0.000
259	A	270	PRO	0	0.034	0.015	44.212	-0.003	-0.003	0.000	0.000	0.000	0.000
260	A	271	THR	0	-0.108	-0.069	40.137	0.003	0.003	0.000	0.000	0.000	0.000
261	A	272	TYR	0	0.046	0.024	37.091	-0.004	-0.004	0.000	0.000	0.000	0.000
262	A	273	ASN	0	0.019	0.021	33.236	0.006	0.006	0.000	0.000	0.000	0.000
263	A	274	ALA	0	0.050	0.008	32.110	0.000	0.000	0.000	0.000	0.000	0.000
264	A	275	GLU	-1	-0.835	-0.924	27.562	0.050	0.050	0.000	0.000	0.000	0.000
265	A	276	GLN	0	-0.127	-0.058	28.793	-0.009	-0.009	0.000	0.000	0.000	0.000
266	A	277	LEU	0	-0.049	-0.012	31.303	-0.005	-0.005	0.000	0.000	0.000	0.000
267	A	278	GLU	-1	-0.839	-0.912	30.356	0.035	0.035	0.000	0.000	0.000	0.000
268	A	279	SER	0	-0.033	-0.033	28.036	0.000	0.000	0.000	0.000	0.000	0.000
269	A	280	ASP	-1	-0.865	-0.936	30.384	0.076	0.076	0.000	0.000	0.000	0.000
270	A	281	VAL	0	-0.034	-0.001	33.693	-0.002	-0.002	0.000	0.000	0.000	0.000
271	A	282	ALA	0	-0.033	-0.021	34.581	-0.001	-0.001	0.000	0.000	0.000	0.000
272	A	283	LYS	1	0.949	0.949	33.684	-0.110	-0.110	0.000	0.000	0.000	0.000
273	A	284	GLU	-1	-0.868	-0.935	33.308	0.103	0.103	0.000	0.000	0.000	0.000
274	A	285	ILE	0	-0.013	-0.004	34.365	0.004	0.004	0.000	0.000	0.000	0.000
275	A	286	LEU	0	0.028	0.017	28.847	0.005	0.005	0.000	0.000	0.000	0.000
276	A	287	GLU	-1	-0.921	-0.949	29.701	0.157	0.157	0.000	0.000	0.000	0.000
277	A	288	TYR	0	-0.057	-0.047	29.652	0.010	0.010	0.000	0.000	0.000	0.000
278	A	289	THR	0	-0.028	-0.019	30.281	-0.004	-0.004	0.000	0.000	0.000	0.000
279	A	290	LYS	1	0.874	0.942	23.179	-0.145	-0.145	0.000	0.000	0.000	0.000
280	A	291	LEU	0	-0.023	-0.012	25.443	0.009	0.009	0.000	0.000	0.000	0.000
281	A	292	MET	0	-0.019	-0.004	19.872	-0.004	-0.004	0.000	0.000	0.000	0.000
282	A	293	PRO	0	-0.018	-0.021	17.512	-0.024	-0.024	0.000	0.000	0.000	0.000
283	A	294	GLU	-1	-0.856	-0.941	19.550	0.309	0.309	0.000	0.000	0.000	0.000
284	A	295	GLU	-1	-0.775	-0.867	22.047	0.188	0.188	0.000	0.000	0.000	0.000
285	A	296	ARG	1	0.816	0.909	22.406	-0.126	-0.126	0.000	0.000	0.000	0.000
286	A	297	LYS	1	0.893	0.947	20.446	-0.216	-0.216	0.000	0.000	0.000	0.000
287	A	298	GLU	-1	-0.883	-0.930	23.769	0.153	0.153	0.000	0.000	0.000	0.000
288	A	299	LEU	0	-0.035	-0.027	26.863	-0.020	-0.020	0.000	0.000	0.000	0.000
289	A	300	LEU	0	-0.043	-0.033	24.244	-0.016	-0.016	0.000	0.000	0.000	0.000
290	A	301	GLU	-1	-0.818	-0.898	24.987	0.124	0.124	0.000	0.000	0.000	0.000
291	A	302	ASN	0	-0.042	-0.024	28.662	-0.003	-0.003	0.000	0.000	0.000	0.000
292	A	303	ILE	0	-0.050	-0.028	30.543	-0.007	-0.007	0.000	0.000	0.000	0.000
293	A	304	LEU	0	-0.023	-0.026	27.334	-0.008	-0.008	0.000	0.000	0.000	0.000
294	A	305	ALA	0	-0.026	-0.002	31.880	-0.006	-0.006	0.000	0.000	0.000	0.000
295	A	306	GLU	-1	-0.958	-0.983	34.145	0.042	0.042	0.000	0.000	0.000	0.000
296	A	307	VAL	0	-0.091	-0.037	33.835	-0.006	-0.006	0.000	0.000	0.000	0.000
297	A	308	ASP	-1	-0.922	-0.949	36.637	0.008	0.008	0.000	0.000	0.000	0.000
298	A	309	SER	0	-0.008	-0.016	37.009	-0.007	-0.007	0.000	0.000	0.000	0.000
299	A	310	ASP	-1	-0.837	-0.914	35.794	-0.031	-0.031	0.000	0.000	0.000	0.000
300	A	311	ILE	0	-0.049	-0.012	34.970	-0.008	-0.008	0.000	0.000	0.000	0.000
301	A	312	ILE	0	-0.029	-0.017	30.650	-0.013	-0.013	0.000	0.000	0.000	0.000
302	A	313	ASP	-1	-0.917	-0.960	27.985	-0.052	-0.052	0.000	0.000	0.000	0.000
303	A	314	LYS	1	1.006	0.987	29.924	-0.015	-0.015	0.000	0.000	0.000	0.000
304	A	315	SER	0	-0.012	-0.004	25.369	0.015	0.015	0.000	0.000	0.000	0.000
305	A	316	LEU	0	-0.033	-0.019	22.275	-0.016	-0.016	0.000	0.000	0.000	0.000
306	A	317	SER	0	-0.006	-0.004	20.540	0.014	0.014	0.000	0.000	0.000	0.000
307	A	318	GLU	-1	-0.921	-0.962	16.824	0.100	0.100	0.000	0.000	0.000	0.000
308	A	319	ILE	0	-0.051	-0.030	13.207	-0.050	-0.050	0.000	0.000	0.000	0.000
309	A	320	GLU	-1	-0.890	-0.949	9.788	-0.857	-0.857	0.000	0.000	0.000	0.000
310	A	321	VAL	0	-0.076	-0.042	7.488	-0.128	-0.128	0.000	0.000	0.000	0.000
311	A	322	GLU	-1	-0.878	-0.952	4.786	-5.989	-5.971	-0.001	-0.008	-0.008	0.000
312	A	323	LYS	1	0.886	0.949	2.477	-11.812	-9.075	1.745	-1.679	-2.803	0.021
313	A	324	ILE	0	-0.002	-0.005	2.625	-5.972	-4.271	1.044	-1.321	-1.424	-0.013
314	A	325	ALA	0	0.016	0.004	2.894	1.884	3.152	0.370	-0.512	-1.126	0.001
315	A	326	GLN	0	0.012	-0.017	3.856	-1.305	-1.119	0.028	-0.051	-0.162	0.001
316	A	327	GLU	-1	-0.885	-0.935	6.097	-0.727	-0.727	0.000	0.000	0.000	0.000
317	A	328	LEU	0	-0.043	-0.022	5.506	-0.216	-0.216	0.000	0.000	0.000	0.000
318	A	329	GLU	-1	-0.832	-0.908	8.786	0.658	0.658	0.000	0.000	0.000	0.000
319	A	330	ASN	0	-0.027	-0.017	10.645	-0.016	-0.016	0.000	0.000	0.000	0.000
320	A	331	LYS	1	0.963	0.991	10.441	0.265	0.265	0.000	0.000	0.000	0.000
321	A	332	ILE	0	0.014	0.045	14.576	-0.042	-0.042	0.000	0.000	0.000	0.000
322	A	333	ARG	1	0.932	0.972	17.780	-0.015	-0.015	0.000	0.000	0.000	0.000
323	A	334	VAL	0	0.031	0.016	20.486	-0.030	-0.030	0.000	0.000	0.000	0.000
324	A	335	ARG	1	0.882	0.934	23.905	-0.018	-0.018	0.000	0.000	0.000	0.000
325	A	336	ASP	-1	-0.772	-0.877	26.561	0.118	0.118	0.000	0.000	0.000	0.000
326	A	337	ASP	-1	-0.889	-0.971	29.792	0.075	0.075	0.000	0.000	0.000	0.000
327	A	338	LYS	1	0.822	0.928	31.038	-0.103	-0.103	0.000	0.000	0.000	0.000
328	A	339	GLY	0	0.036	0.011	29.427	-0.012	-0.012	0.000	0.000	0.000	0.000
329	A	340	ASN	0	-0.070	-0.017	25.791	-0.010	-0.010	0.000	0.000	0.000	0.000
330	A	341	SER	0	-0.020	-0.015	22.360	-0.017	-0.017	0.000	0.000	0.000	0.000
331	A	342	VAL	0	0.005	0.000	19.675	0.018	0.018	0.000	0.000	0.000	0.000
332	A	343	PRO	0	-0.013	-0.004	15.774	-0.036	-0.036	0.000	0.000	0.000	0.000
333	A	344	ILE	0	0.029	-0.001	18.270	0.034	0.034	0.000	0.000	0.000	0.000
334	A	345	SER	0	-0.057	-0.037	15.840	0.098	0.098	0.000	0.000	0.000	0.000
335	A	346	GLN	0	-0.008	0.019	18.094	0.038	0.038	0.000	0.000	0.000	0.000
336	A	355	LEU	0	0.052	0.020	28.755	0.004	0.004	0.000	0.000	0.000	0.000
337	A	356	LEU	0	-0.046	-0.025	31.800	-0.013	-0.013	0.000	0.000	0.000	0.000
338	A	357	TRP	0	0.105	0.049	33.792	-0.001	-0.001	0.000	0.000	0.000	0.000
339	A	358	THR	0	0.030	0.003	35.118	-0.003	-0.003	0.000	0.000	0.000	0.000
340	A	359	ASN	0	-0.042	-0.015	31.583	-0.008	-0.008	0.000	0.000	0.000	0.000
341	A	360	TYR	0	0.049	0.017	35.138	0.005	0.005	0.000	0.000	0.000	0.000
342	A	361	SER	0	-0.069	-0.023	37.835	-0.006	-0.006	0.000	0.000	0.000	0.000
343	A	362	ARG	1	0.864	0.898	37.190	-0.111	-0.111	0.000	0.000	0.000	0.000
344	A	363	LYS	1	1.021	1.020	37.033	-0.100	-0.100	0.000	0.000	0.000	0.000
345	A	364	TYR	0	-0.024	-0.024	33.055	0.012	0.012	0.000	0.000	0.000	0.000
346	A	365	PRO	0	-0.048	-0.008	29.619	-0.003	-0.003	0.000	0.000	0.000	0.000
347	A	366	VAL	0	0.049	0.014	31.611	-0.008	-0.008	0.000	0.000	0.000	0.000
348	A	367	ILE	0	-0.012	-0.005	27.287	0.009	0.009	0.000	0.000	0.000	0.000
349	A	368	LEU	0	-0.019	-0.004	29.878	-0.010	-0.010	0.000	0.000	0.000	0.000
350	A	369	PRO	0	0.006	-0.013	29.626	-0.001	-0.001	0.000	0.000	0.000	0.000
351	A	370	TYR	0	-0.034	-0.002	25.026	0.004	0.004	0.000	0.000	0.000	0.000
352	A	371	GLU	-1	-0.859	-0.939	29.629	-0.060	-0.060	0.000	0.000	0.000	0.000
353	A	372	VAL	0	-0.018	-0.012	31.995	0.007	0.007	0.000	0.000	0.000	0.000
354	A	373	PRO	0	0.021	0.027	34.200	-0.003	-0.003	0.000	0.000	0.000	0.000
355	A	374	GLU	-1	-0.897	-0.962	36.863	-0.027	-0.027	0.000	0.000	0.000	0.000
356	A	375	LYS	1	0.818	0.914	40.001	0.007	0.007	0.000	0.000	0.000	0.000
357	A	376	PHE	0	-0.031	-0.042	37.175	0.003	0.003	0.000	0.000	0.000	0.000
358	A	377	ARG	1	0.938	0.989	38.700	0.019	0.019	0.000	0.000	0.000	0.000
359	A	378	LYS	1	0.949	0.986	43.627	0.006	0.006	0.000	0.000	0.000	0.000
360	A	379	ILE	0	-0.007	-0.005	42.708	0.002	0.002	0.000	0.000	0.000	0.000
361	A	380	ARG	1	0.971	0.988	46.759	-0.006	-0.006	0.000	0.000	0.000	0.000
362	A	381	GLU	-1	-0.909	-0.944	47.991	0.024	0.024	0.000	0.000	0.000	0.000
363	A	382	ILE	0	-0.017	-0.017	42.248	-0.002	-0.002	0.000	0.000	0.000	0.000
364	A	383	PRO	0	-0.004	0.007	46.128	0.004	0.004	0.000	0.000	0.000	0.000
365	A	384	MET	0	0.026	0.019	41.284	0.000	0.000	0.000	0.000	0.000	0.000
366	A	385	PHE	0	0.004	-0.010	45.025	0.000	0.000	0.000	0.000	0.000	0.000
367	A	386	ILE	0	-0.007	0.008	43.354	0.004	0.004	0.000	0.000	0.000	0.000
368	A	387	ILE	0	0.002	-0.010	44.377	-0.002	-0.002	0.000	0.000	0.000	0.000
369	A	388	LEU	0	-0.008	-0.025	44.353	0.005	0.005	0.000	0.000	0.000	0.000
370	A	389	ASP	-1	-0.730	-0.857	44.669	0.059	0.059	0.000	0.000	0.000	0.000
371	A	390	SER	0	0.016	-0.013	46.483	0.004	0.004	0.000	0.000	0.000	0.000
372	A	391	GLY	0	-0.002	-0.040	48.216	0.001	0.001	0.000	0.000	0.000	0.000
373	A	392	LEU	0	-0.075	-0.048	42.204	0.004	0.004	0.000	0.000	0.000	0.000
374	A	393	LEU	0	0.051	0.036	45.148	-0.003	-0.003	0.000	0.000	0.000	0.000
375	A	394	ALA	0	0.076	0.028	46.685	0.002	0.002	0.000	0.000	0.000	0.000
376	A	395	ASP	-1	-0.932	-0.973	44.413	0.098	0.098	0.000	0.000	0.000	0.000
377	A	396	ILE	0	0.018	0.008	40.970	0.005	0.005	0.000	0.000	0.000	0.000
378	A	397	GLN	0	-0.030	-0.027	42.966	0.000	0.000	0.000	0.000	0.000	0.000
379	A	398	ASN	0	0.019	-0.001	44.986	-0.003	-0.003	0.000	0.000	0.000	0.000
380	A	399	PHE	0	-0.039	-0.008	36.433	0.000	0.000	0.000	0.000	0.000	0.000
381	A	400	ALA	0	0.049	0.017	40.096	0.002	0.002	0.000	0.000	0.000	0.000
382	A	401	THR	0	0.006	0.023	41.088	-0.001	-0.001	0.000	0.000	0.000	0.000
383	A	402	ASN	0	-0.007	-0.012	42.497	-0.006	-0.006	0.000	0.000	0.000	0.000
384	A	403	GLU	-1	-0.738	-0.838	35.669	0.133	0.133	0.000	0.000	0.000	0.000
385	A	404	PHE	0	-0.003	-0.018	37.740	0.001	0.001	0.000	0.000	0.000	0.000
386	A	405	ARG	1	0.850	0.918	40.112	-0.068	-0.068	0.000	0.000	0.000	0.000
387	A	406	GLU	-1	-0.871	-0.940	38.314	0.087	0.087	0.000	0.000	0.000	0.000
388	A	407	LEU	0	-0.012	0.003	34.756	0.000	0.000	0.000	0.000	0.000	0.000
389	A	408	VAL	0	-0.012	-0.019	37.305	-0.003	-0.003	0.000	0.000	0.000	0.000
390	A	409	LYS	1	0.853	0.928	39.943	-0.080	-0.080	0.000	0.000	0.000	0.000
391	A	410	SER	0	-0.024	0.008	34.805	-0.002	-0.002	0.000	0.000	0.000	0.000
392	A	411	MET	0	-0.069	-0.035	35.661	-0.005	-0.005	0.000	0.000	0.000	0.000
393	A	412	TYR	0	-0.054	-0.021	36.964	-0.007	-0.007	0.000	0.000	0.000	0.000
394	A	413	TYR	0	0.022	0.016	35.429	0.001	0.001	0.000	0.000	0.000	0.000
395	A	443	GLU	-1	-0.861	-0.927	47.059	0.056	0.056	0.000	0.000	0.000	0.000
396	A	444	LYS	1	0.940	0.977	49.071	-0.037	-0.037	0.000	0.000	0.000	0.000
397	A	445	VAL	0	-0.005	-0.002	48.463	0.001	0.001	0.000	0.000	0.000	0.000
398	A	446	ILE	0	-0.019	-0.010	49.035	-0.002	-0.002	0.000	0.000	0.000	0.000
399	A	447	THR	0	-0.027	-0.010	48.990	0.004	0.004	0.000	0.000	0.000	0.000
400	A	448	GLU	-1	-0.807	-0.900	49.811	0.037	0.037	0.000	0.000	0.000	0.000
401	A	449	ASP	-1	-0.852	-0.908	49.559	0.052	0.052	0.000	0.000	0.000	0.000
402	A	450	LEU	0	0.029	-0.001	44.293	-0.003	-0.003	0.000	0.000	0.000	0.000
403	A	451	ASN	0	-0.056	-0.019	46.488	0.000	0.000	0.000	0.000	0.000	0.000
404	A	452	SER	0	-0.030	-0.007	47.880	-0.002	-0.002	0.000	0.000	0.000	0.000
405	A	453	ASP	-1	-0.843	-0.936	50.669	0.028	0.028	0.000	0.000	0.000	0.000
406	A	454	LYS	1	0.953	0.957	52.118	-0.031	-0.031	0.000	0.000	0.000	0.000
407	A	455	GLY	0	0.049	0.050	51.935	-0.001	-0.001	0.000	0.000	0.000	0.000
408	A	456	ILE	0	-0.016	-0.014	47.017	0.000	0.000	0.000	0.000	0.000	0.000
409	A	457	ILE	0	-0.043	-0.022	50.256	-0.001	-0.001	0.000	0.000	0.000	0.000
410	A	458	GLU	-1	-0.781	-0.896	53.158	0.027	0.027	0.000	0.000	0.000	0.000
411	A	459	VAL	0	-0.062	-0.018	47.776	0.000	0.000	0.000	0.000	0.000	0.000
412	A	460	VAL	0	-0.025	-0.023	48.793	-0.001	-0.001	0.000	0.000	0.000	0.000
413	A	461	GLU	-1	-0.870	-0.927	50.956	0.018	0.018	0.000	0.000	0.000	0.000
414	A	462	GLN	0	-0.012	0.000	53.041	0.000	0.000	0.000	0.000	0.000	0.000
415	A	463	VAL	0	-0.040	-0.028	47.934	-0.001	-0.001	0.000	0.000	0.000	0.000
416	A	464	SER	0	-0.053	-0.043	51.275	-0.002	-0.002	0.000	0.000	0.000	0.000
417	A	465	SER	0	-0.027	-0.004	52.836	-0.002	-0.002	0.000	0.000	0.000	0.000
418	A	466	PHE	0	-0.004	-0.013	52.401	-0.001	-0.001	0.000	0.000	0.000	0.000
419	A	467	MET	0	-0.024	0.004	47.436	0.001	0.001	0.000	0.000	0.000	0.000
420	A	468	LYS	1	0.907	0.962	51.789	-0.017	-0.017	0.000	0.000	0.000	0.000
421	A	469	GLY	0	-0.009	-0.009	54.436	0.001	0.001	0.000	0.000	0.000	0.000
422	A	470	LYS	1	0.878	0.948	49.671	-0.018	-0.018	0.000	0.000	0.000	0.000
423	A	471	GLU	-1	-0.890	-0.954	46.936	-0.004	-0.004	0.000	0.000	0.000	0.000
424	A	472	LEU	0	-0.060	-0.038	40.888	-0.002	-0.002	0.000	0.000	0.000	0.000
425	A	473	GLY	0	0.042	0.034	44.499	0.002	0.002	0.000	0.000	0.000	0.000
426	A	474	LEU	0	-0.010	-0.013	39.088	-0.001	-0.001	0.000	0.000	0.000	0.000
427	A	475	ALA	0	0.010	0.008	41.561	0.001	0.001	0.000	0.000	0.000	0.000
428	A	476	PHE	0	-0.018	-0.012	37.284	0.002	0.002	0.000	0.000	0.000	0.000
429	A	477	ILE	0	0.012	0.005	39.955	-0.001	-0.001	0.000	0.000	0.000	0.000
430	A	478	ALA	0	0.019	0.027	39.535	0.006	0.006	0.000	0.000	0.000	0.000
431	A	479	ALA	0	0.024	-0.005	40.070	-0.005	-0.005	0.000	0.000	0.000	0.000
432	A	480	ARG	1	0.844	0.961	40.090	-0.056	-0.056	0.000	0.000	0.000	0.000
433	A	481	ASN	0	0.003	-0.026	36.841	-0.001	-0.001	0.000	0.000	0.000	0.000
434	A	482	LYS	1	0.922	0.952	39.063	-0.074	-0.074	0.000	0.000	0.000	0.000
435	A	483	LEU	0	-0.002	0.037	41.445	-0.003	-0.003	0.000	0.000	0.000	0.000
436	A	484	SER	0	0.057	0.034	40.552	0.003	0.003	0.000	0.000	0.000	0.000
437	A	485	SER	0	0.057	0.006	36.812	0.000	0.000	0.000	0.000	0.000	0.000
438	A	486	GLU	-1	-0.943	-0.967	39.491	0.020	0.020	0.000	0.000	0.000	0.000
439	A	487	LYS	1	0.946	0.965	42.541	-0.042	-0.042	0.000	0.000	0.000	0.000
440	A	488	PHE	0	-0.004	0.001	38.913	0.000	0.000	0.000	0.000	0.000	0.000
441	A	489	GLU	-1	-0.895	-0.954	38.353	0.015	0.015	0.000	0.000	0.000	0.000
442	A	490	GLU	-1	-0.961	-0.996	40.709	0.019	0.019	0.000	0.000	0.000	0.000
443	A	491	ILE	0	-0.003	0.002	43.063	-0.002	-0.002	0.000	0.000	0.000	0.000
444	A	492	LYS	1	0.922	0.958	35.647	-0.039	-0.039	0.000	0.000	0.000	0.000
445	A	493	ARG	1	0.945	1.000	41.719	-0.010	-0.010	0.000	0.000	0.000	0.000
446	A	494	ARG	1	0.926	0.956	43.117	-0.020	-0.020	0.000	0.000	0.000	0.000
447	A	495	LEU	0	0.031	0.021	43.573	-0.001	-0.001	0.000	0.000	0.000	0.000
448	A	496	PHE	0	0.037	0.028	40.874	-0.002	-0.002	0.000	0.000	0.000	0.000
449	A	497	ASN	0	-0.040	-0.021	43.844	-0.005	-0.005	0.000	0.000	0.000	0.000
450	A	498	LEU	0	-0.031	-0.013	47.014	-0.003	-0.003	0.000	0.000	0.000	0.000
451	A	499	ASN	0	-0.039	-0.014	44.880	-0.002	-0.002	0.000	0.000	0.000	0.000
452	A	500	VAL	0	0.008	0.004	43.490	0.001	0.001	0.000	0.000	0.000	0.000
453	A	501	ILE	0	0.010	0.015	37.258	-0.001	-0.001	0.000	0.000	0.000	0.000
454	A	502	SER	0	0.030	0.007	39.075	0.004	0.004	0.000	0.000	0.000	0.000
455	A	503	GLN	0	-0.008	-0.005	32.490	-0.008	-0.008	0.000	0.000	0.000	0.000
456	A	504	VAL	0	-0.007	0.003	36.105	0.001	0.001	0.000	0.000	0.000	0.000
457	A	505	VAL	0	-0.012	0.000	34.386	0.007	0.007	0.000	0.000	0.000	0.000
458	A	506	ASN	0	0.027	0.012	33.313	0.002	0.002	0.000	0.000	0.000	0.000
459	A	507	GLU	-1	-0.869	-0.970	36.366	0.104	0.104	0.000	0.000	0.000	0.000
460	A	508	ASP	-1	-0.982	-0.982	32.177	0.166	0.166	0.000	0.000	0.000	0.000
461	A	509	THR	0	-0.022	-0.018	31.281	0.014	0.014	0.000	0.000	0.000	0.000
462	A	510	LEU	0	-0.011	-0.009	33.245	0.008	0.008	0.000	0.000	0.000	0.000
463	A	511	LYS	1	0.935	0.966	36.337	-0.118	-0.118	0.000	0.000	0.000	0.000
464	A	512	ASN	0	-0.036	-0.013	32.012	0.003	0.003	0.000	0.000	0.000	0.000
465	A	513	LYS	1	0.915	0.983	27.769	-0.190	-0.190	0.000	0.000	0.000	0.000
466	A	514	ARG	1	0.906	0.959	31.280	-0.138	-0.138	0.000	0.000	0.000	0.000
467	A	515	ASP	-1	-0.862	-0.932	30.941	0.229	0.229	0.000	0.000	0.000	0.000
468	A	516	LYS	1	0.944	0.953	27.223	-0.322	-0.322	0.000	0.000	0.000	0.000
469	A	517	TYR	0	-0.017	0.001	30.334	-0.008	-0.008	0.000	0.000	0.000	0.000
470	A	518	ASP	-1	-0.716	-0.836	34.887	0.124	0.124	0.000	0.000	0.000	0.000
471	A	519	ARG	1	0.994	1.001	36.506	-0.143	-0.143	0.000	0.000	0.000	0.000
472	A	520	ASN	0	-0.086	-0.041	37.865	-0.006	-0.006	0.000	0.000	0.000	0.000
473	A	521	ARG	1	0.856	0.938	34.010	-0.166	-0.166	0.000	0.000	0.000	0.000
474	A	522	LEU	0	-0.040	-0.002	32.537	0.009	0.009	0.000	0.000	0.000	0.000
475	A	523	ASP	-1	-0.868	-0.950	28.192	0.257	0.257	0.000	0.000	0.000	0.000
476	A	524	LEU	0	0.038	0.022	26.291	-0.013	-0.013	0.000	0.000	0.000	0.000
477	A	525	PHE	0	0.020	0.005	21.039	-0.009	-0.009	0.000	0.000	0.000	0.000
478	A	526	VAL	0	0.023	0.000	25.568	-0.012	-0.012	0.000	0.000	0.000	0.000
479	A	527	ARG	1	0.789	0.872	28.178	-0.151	-0.151	0.000	0.000	0.000	0.000
480	A	528	HIS	0	-0.012	-0.006	25.889	-0.018	-0.018	0.000	0.000	0.000	0.000
481	A	529	ASN	0	-0.015	-0.012	23.358	-0.026	-0.026	0.000	0.000	0.000	0.000
482	A	530	LEU	0	-0.023	-0.001	27.093	-0.017	-0.017	0.000	0.000	0.000	0.000
483	A	531	LEU	0	0.027	0.019	30.181	-0.013	-0.013	0.000	0.000	0.000	0.000
484	A	532	PHE	0	-0.002	-0.018	23.462	-0.010	-0.010	0.000	0.000	0.000	0.000
485	A	533	GLN	0	-0.016	0.011	28.300	-0.025	-0.025	0.000	0.000	0.000	0.000
486	A	534	VAL	0	0.009	0.012	29.935	-0.013	-0.013	0.000	0.000	0.000	0.000
487	A	535	LEU	0	0.050	0.011	29.984	-0.010	-0.010	0.000	0.000	0.000	0.000
488	A	536	SER	0	-0.054	-0.019	28.395	-0.012	-0.012	0.000	0.000	0.000	0.000
489	A	537	LYS	1	0.812	0.905	30.364	-0.062	-0.062	0.000	0.000	0.000	0.000
490	A	538	LEU	0	-0.036	-0.019	33.601	-0.006	-0.006	0.000	0.000	0.000	0.000
491	A	539	GLY	0	0.050	0.029	32.171	-0.004	-0.004	0.000	0.000	0.000	0.000
492	A	540	VAL	0	-0.039	-0.019	30.902	-0.007	-0.007	0.000	0.000	0.000	0.000
493	A	541	LYS	1	0.858	0.966	27.786	0.040	0.040	0.000	0.000	0.000	0.000
494	A	542	TYR	0	0.014	-0.007	24.539	-0.005	-0.005	0.000	0.000	0.000	0.000
495	A	543	TYR	0	-0.026	-0.039	21.690	0.024	0.024	0.000	0.000	0.000	0.000
496	A	544	VAL	0	0.029	0.046	21.385	-0.020	-0.020	0.000	0.000	0.000	0.000
497	A	545	LEU	0	-0.022	-0.008	16.066	0.028	0.028	0.000	0.000	0.000	0.000
498	A	546	ASP	-1	-0.954	-0.968	15.410	-0.172	-0.172	0.000	0.000	0.000	0.000
499	A	547	TYR	0	-0.059	-0.105	12.960	-0.076	-0.076	0.000	0.000	0.000	0.000
500	A	548	ARG	1	0.961	0.986	16.743	0.246	0.246	0.000	0.000	0.000	0.000
501	A	549	PHE	0	-0.019	0.016	17.023	-0.054	-0.054	0.000	0.000	0.000	0.000
502	A	550	ASN	0	-0.021	-0.012	19.051	0.015	0.015	0.000	0.000	0.000	0.000
503	A	551	TYR	0	0.002	-0.031	19.367	-0.002	-0.002	0.000	0.000	0.000	0.000
504	A	552	ASP	-1	-0.784	-0.883	23.727	-0.197	-0.197	0.000	0.000	0.000	0.000
505	A	553	TYR	0	-0.012	-0.032	26.383	0.018	0.018	0.000	0.000	0.000	0.000
506	A	554	ILE	0	-0.036	-0.006	21.282	-0.020	-0.020	0.000	0.000	0.000	0.000
507	A	555	ILE	0	-0.008	-0.022	24.656	0.022	0.022	0.000	0.000	0.000	0.000
508	A	556	GLY	0	-0.023	0.002	26.678	-0.016	-0.016	0.000	0.000	0.000	0.000
509	A	557	ILE	0	-0.001	-0.001	27.410	0.013	0.013	0.000	0.000	0.000	0.000
510	A	558	ASP	-1	-0.906	-0.971	29.950	-0.072	-0.072	0.000	0.000	0.000	0.000
511	A	559	VAL	0	-0.005	0.005	32.476	0.004	0.004	0.000	0.000	0.000	0.000
512	A	560	ALA	0	-0.019	-0.023	35.571	0.003	0.003	0.000	0.000	0.000	0.000
513	A	561	PRO	0	0.014	0.012	38.111	0.004	0.004	0.000	0.000	0.000	0.000
514	A	562	MET	0	-0.059	-0.014	38.290	0.007	0.007	0.000	0.000	0.000	0.000
515	A	563	LYS	1	0.975	1.006	43.744	0.027	0.027	0.000	0.000	0.000	0.000
516	A	564	ARG	1	0.852	0.912	43.235	0.022	0.022	0.000	0.000	0.000	0.000
517	A	565	SER	0	-0.005	-0.026	47.998	-0.002	-0.002	0.000	0.000	0.000	0.000
518	A	566	GLU	-1	-0.932	-0.941	50.150	-0.035	-0.035	0.000	0.000	0.000	0.000
519	A	567	GLY	0	0.093	0.021	47.383	-0.001	-0.001	0.000	0.000	0.000	0.000
520	A	568	TYR	0	-0.053	-0.022	45.699	-0.002	-0.002	0.000	0.000	0.000	0.000
521	A	569	ILE	0	-0.010	0.011	40.549	-0.003	-0.003	0.000	0.000	0.000	0.000
522	A	570	GLY	0	0.085	0.029	40.960	0.003	0.003	0.000	0.000	0.000	0.000
523	A	571	GLY	0	-0.002	-0.023	37.019	-0.003	-0.003	0.000	0.000	0.000	0.000
524	A	572	SER	0	-0.077	-0.035	33.623	0.002	0.002	0.000	0.000	0.000	0.000
525	A	573	ALA	0	0.084	0.028	31.903	-0.009	-0.009	0.000	0.000	0.000	0.000
526	A	574	VAL	0	-0.043	-0.003	28.192	0.010	0.010	0.000	0.000	0.000	0.000
527	A	575	MET	0	0.016	0.022	28.399	-0.016	-0.016	0.000	0.000	0.000	0.000
528	A	576	PHE	0	0.012	0.000	23.582	0.017	0.017	0.000	0.000	0.000	0.000
529	A	577	ASP	-1	-0.696	-0.839	25.387	-0.130	-0.130	0.000	0.000	0.000	0.000
530	A	578	SER	0	0.001	-0.006	22.733	0.000	0.000	0.000	0.000	0.000	0.000
531	A	579	GLN	0	-0.023	-0.023	21.436	-0.014	-0.014	0.000	0.000	0.000	0.000
532	A	580	GLY	0	0.026	0.021	21.090	0.013	0.013	0.000	0.000	0.000	0.000
533	A	581	TYR	0	-0.081	-0.047	21.941	0.025	0.025	0.000	0.000	0.000	0.000
534	A	582	ILE	0	-0.001	0.020	25.469	-0.015	-0.015	0.000	0.000	0.000	0.000
535	A	583	ARG	1	0.771	0.846	27.709	0.086	0.086	0.000	0.000	0.000	0.000
536	A	584	LYS	1	0.898	0.963	30.954	0.069	0.069	0.000	0.000	0.000	0.000
537	A	585	ILE	0	-0.029	-0.001	31.800	-0.007	-0.007	0.000	0.000	0.000	0.000
538	A	586	VAL	0	0.018	0.017	33.999	0.006	0.006	0.000	0.000	0.000	0.000
539	A	587	PRO	0	-0.003	-0.010	36.345	-0.003	-0.003	0.000	0.000	0.000	0.000
540	A	588	ILE	0	0.025	0.014	35.768	-0.002	-0.002	0.000	0.000	0.000	0.000
541	A	589	LYS	1	0.891	0.966	39.828	0.045	0.045	0.000	0.000	0.000	0.000
542	A	590	ILE	0	0.001	0.009	41.891	-0.005	-0.005	0.000	0.000	0.000	0.000
543	A	591	GLY	0	-0.008	-0.007	44.872	0.005	0.005	0.000	0.000	0.000	0.000
544	A	592	GLU	-1	-0.980	-1.013	47.330	-0.041	-0.041	0.000	0.000	0.000	0.000
545	A	593	GLN	0	-0.012	-0.012	43.599	-0.007	-0.007	0.000	0.000	0.000	0.000
546	A	594	ARG	1	0.975	0.992	48.052	0.055	0.055	0.000	0.000	0.000	0.000
547	A	595	GLY	0	0.039	0.022	48.299	0.002	0.002	0.000	0.000	0.000	0.000
548	A	596	GLU	-1	-0.954	-0.973	46.151	-0.048	-0.048	0.000	0.000	0.000	0.000
549	A	597	SER	0	-0.068	-0.068	41.962	-0.004	-0.004	0.000	0.000	0.000	0.000
550	A	598	VAL	0	-0.008	0.023	39.872	0.001	0.001	0.000	0.000	0.000	0.000
551	A	599	ASP	-1	-0.803	-0.886	41.039	-0.091	-0.091	0.000	0.000	0.000	0.000
552	A	600	MET	0	-0.010	-0.021	35.179	0.002	0.002	0.000	0.000	0.000	0.000
553	A	601	ASN	0	0.028	0.006	38.558	-0.011	-0.011	0.000	0.000	0.000	0.000
554	A	602	GLU	-1	-0.877	-0.932	40.720	-0.067	-0.067	0.000	0.000	0.000	0.000
555	A	603	PHE	0	-0.042	-0.019	34.808	0.001	0.001	0.000	0.000	0.000	0.000
556	A	604	PHE	0	0.014	-0.010	32.627	-0.001	-0.001	0.000	0.000	0.000	0.000
557	A	605	LYS	1	0.931	0.985	37.326	0.082	0.082	0.000	0.000	0.000	0.000
558	A	606	GLU	-1	-0.849	-0.926	40.325	-0.067	-0.067	0.000	0.000	0.000	0.000
559	A	607	MET	0	-0.077	-0.027	32.517	0.000	0.000	0.000	0.000	0.000	0.000
560	A	608	VAL	0	-0.034	-0.017	35.907	0.000	0.000	0.000	0.000	0.000	0.000
561	A	609	ASP	-1	-0.887	-0.948	37.713	-0.081	-0.081	0.000	0.000	0.000	0.000
562	A	610	LYS	1	0.816	0.920	38.724	0.057	0.057	0.000	0.000	0.000	0.000
563	A	611	PHE	0	0.004	-0.021	32.445	0.003	0.003	0.000	0.000	0.000	0.000
564	A	612	LYS	1	0.931	0.977	37.434	0.081	0.081	0.000	0.000	0.000	0.000
565	A	613	GLU	-1	-0.898	-0.944	39.970	-0.048	-0.048	0.000	0.000	0.000	0.000
566	A	614	PHE	0	-0.053	-0.037	37.144	0.005	0.005	0.000	0.000	0.000	0.000
567	A	615	ASN	0	-0.082	-0.047	38.316	0.000	0.000	0.000	0.000	0.000	0.000
568	A	616	ILE	0	-0.046	-0.030	33.071	-0.003	-0.003	0.000	0.000	0.000	0.000
569	A	617	LYS	1	0.946	0.975	36.401	0.087	0.087	0.000	0.000	0.000	0.000
570	A	618	LEU	0	-0.004	-0.009	31.732	-0.006	-0.006	0.000	0.000	0.000	0.000
571	A	619	ASP	-1	-0.894	-0.957	34.004	-0.124	-0.124	0.000	0.000	0.000	0.000
572	A	620	ASN	0	0.046	0.027	35.295	0.004	0.004	0.000	0.000	0.000	0.000
573	A	621	LYS	1	0.818	0.938	30.606	0.140	0.140	0.000	0.000	0.000	0.000
574	A	622	LYS	1	0.908	0.970	22.692	0.351	0.351	0.000	0.000	0.000	0.000
575	A	623	ILE	0	-0.015	-0.006	26.424	0.001	0.001	0.000	0.000	0.000	0.000
576	A	624	LEU	0	-0.044	0.001	20.121	-0.014	-0.014	0.000	0.000	0.000	0.000
577	A	625	LEU	0	0.015	0.017	24.422	0.019	0.019	0.000	0.000	0.000	0.000
578	A	626	LEU	0	-0.033	-0.028	20.931	-0.021	-0.021	0.000	0.000	0.000	0.000
579	A	627	ARG	1	0.900	0.933	25.429	0.143	0.143	0.000	0.000	0.000	0.000
580	A	628	ASP	-1	-0.824	-0.909	25.571	-0.104	-0.104	0.000	0.000	0.000	0.000
581	A	629	GLY	0	0.009	0.010	25.474	0.013	0.013	0.000	0.000	0.000	0.000
582	A	630	ARG	1	0.836	0.900	26.153	0.136	0.136	0.000	0.000	0.000	0.000
583	A	631	ILE	0	0.015	0.014	26.768	0.015	0.015	0.000	0.000	0.000	0.000
584	A	632	THR	0	-0.069	-0.052	29.431	-0.001	-0.001	0.000	0.000	0.000	0.000
585	A	633	ASN	0	0.048	0.005	33.054	-0.014	-0.014	0.000	0.000	0.000	0.000
586	A	634	ASN	0	0.095	0.047	35.324	-0.006	-0.006	0.000	0.000	0.000	0.000
587	A	635	GLU	-1	-0.793	-0.877	32.076	-0.132	-0.132	0.000	0.000	0.000	0.000
588	A	636	GLU	-1	-0.877	-0.941	31.430	-0.201	-0.201	0.000	0.000	0.000	0.000
589	A	637	GLU	-1	-0.959	-0.991	33.471	-0.119	-0.119	0.000	0.000	0.000	0.000
590	A	638	GLY	0	0.041	0.023	37.004	0.001	0.001	0.000	0.000	0.000	0.000
591	A	639	LEU	0	-0.024	-0.038	30.194	-0.001	-0.001	0.000	0.000	0.000	0.000
592	A	640	LYS	1	0.869	0.942	34.294	0.146	0.146	0.000	0.000	0.000	0.000
593	A	641	TYR	0	-0.015	-0.004	35.917	0.002	0.002	0.000	0.000	0.000	0.000
594	A	642	ILE	0	-0.024	0.007	34.184	0.002	0.002	0.000	0.000	0.000	0.000
595	A	643	SER	0	-0.066	-0.039	33.661	-0.001	-0.001	0.000	0.000	0.000	0.000
596	A	644	GLU	-1	-0.907	-0.964	35.553	-0.137	-0.137	0.000	0.000	0.000	0.000
597	A	645	MET	0	-0.030	0.000	38.792	0.005	0.005	0.000	0.000	0.000	0.000
598	A	646	PHE	0	-0.039	-0.030	37.528	0.008	0.008	0.000	0.000	0.000	0.000
599	A	647	ASP	-1	-0.828	-0.904	36.861	-0.140	-0.140	0.000	0.000	0.000	0.000
600	A	648	ILE	0	-0.085	-0.030	31.496	-0.007	-0.007	0.000	0.000	0.000	0.000
601	A	649	GLU	-1	-0.906	-0.949	27.469	-0.283	-0.283	0.000	0.000	0.000	0.000
602	A	650	VAL	0	0.007	-0.012	28.577	-0.009	-0.009	0.000	0.000	0.000	0.000
603	A	651	VAL	0	-0.018	0.002	22.242	-0.015	-0.015	0.000	0.000	0.000	0.000
604	A	652	THR	0	-0.010	-0.013	24.507	0.013	0.013	0.000	0.000	0.000	0.000
605	A	653	MET	0	-0.028	-0.037	18.424	-0.040	-0.040	0.000	0.000	0.000	0.000
606	A	654	ASP	-1	-0.803	-0.883	23.420	-0.205	-0.205	0.000	0.000	0.000	0.000
607	A	655	VAL	0	0.029	0.012	20.155	-0.038	-0.038	0.000	0.000	0.000	0.000
608	A	656	ILE	0	-0.016	-0.015	21.528	0.038	0.038	0.000	0.000	0.000	0.000
609	A	657	LYS	1	0.935	0.968	21.175	0.051	0.051	0.000	0.000	0.000	0.000
610	A	658	ASN	0	-0.060	-0.036	22.625	0.017	0.017	0.000	0.000	0.000	0.000
611	A	659	HIS	0	-0.018	-0.034	19.119	-0.010	-0.010	0.000	0.000	0.000	0.000
612	A	660	PRO	0	0.060	0.023	23.744	0.014	0.014	0.000	0.000	0.000	0.000
613	A	661	VAL	0	0.038	0.049	18.200	0.022	0.022	0.000	0.000	0.000	0.000
614	A	662	ARG	1	0.800	0.886	18.611	0.025	0.025	0.000	0.000	0.000	0.000
615	A	663	ALA	0	0.064	0.037	14.117	-0.020	-0.020	0.000	0.000	0.000	0.000
616	A	664	PHE	0	-0.026	-0.025	16.189	0.043	0.043	0.000	0.000	0.000	0.000
617	A	665	ALA	0	0.071	0.040	12.389	0.071	0.071	0.000	0.000	0.000	0.000
618	A	666	ASN	0	-0.006	0.001	13.857	-0.096	-0.096	0.000	0.000	0.000	0.000
619	A	667	MET	0	-0.072	-0.048	8.275	0.452	0.452	0.000	0.000	0.000	0.000
620	A	668	LYS	1	0.898	0.979	7.436	-1.584	-1.584	0.000	0.000	0.000	0.000
621	A	669	MET	0	0.016	0.012	6.738	0.286	0.286	0.000	0.000	0.000	0.000
622	A	670	TYR	0	0.023	0.008	5.794	0.535	0.535	0.000	0.000	0.000	0.000
623	A	671	PHE	0	0.036	0.018	8.781	-0.272	-0.272	0.000	0.000	0.000	0.000
624	A	672	ASN	0	0.010	-0.002	11.413	0.164	0.164	0.000	0.000	0.000	0.000
625	A	673	LEU	0	0.024	0.006	14.614	0.025	0.025	0.000	0.000	0.000	0.000
626	A	674	GLY	0	0.030	0.022	17.708	0.020	0.020	0.000	0.000	0.000	0.000
627	A	675	GLY	0	-0.032	-0.001	19.455	0.026	0.026	0.000	0.000	0.000	0.000
628	A	676	ALA	0	-0.100	-0.043	18.901	-0.006	-0.006	0.000	0.000	0.000	0.000
629	A	677	ILE	0	-0.003	-0.001	12.746	-0.049	-0.049	0.000	0.000	0.000	0.000
630	A	678	TYR	0	-0.010	-0.003	14.136	0.115	0.115	0.000	0.000	0.000	0.000
631	A	679	LEU	0	0.055	0.017	10.395	-0.132	-0.132	0.000	0.000	0.000	0.000
632	A	680	ILE	0	-0.024	0.008	11.234	0.109	0.109	0.000	0.000	0.000	0.000
633	A	681	PRO	0	0.044	0.009	10.844	0.034	0.034	0.000	0.000	0.000	0.000
634	A	682	HIS	0	0.036	0.003	11.941	0.118	0.118	0.000	0.000	0.000	0.000
635	A	683	LYS	1	0.914	0.985	11.102	-1.207	-1.207	0.000	0.000	0.000	0.000
636	A	684	LEU	0	0.016	-0.012	13.670	-0.021	-0.021	0.000	0.000	0.000	0.000
637	A	685	LYS	1	0.942	0.961	14.095	-0.554	-0.554	0.000	0.000	0.000	0.000
638	A	686	GLN	0	0.012	0.018	17.804	0.014	0.014	0.000	0.000	0.000	0.000
639	A	687	ALA	0	0.008	0.006	21.560	-0.006	-0.006	0.000	0.000	0.000	0.000
640	A	688	LYS	1	0.960	0.987	21.448	-0.174	-0.174	0.000	0.000	0.000	0.000
641	A	689	GLY	0	-0.037	-0.040	22.376	-0.028	-0.028	0.000	0.000	0.000	0.000
642	A	690	THR	0	-0.004	-0.016	18.595	0.045	0.045	0.000	0.000	0.000	0.000
643	A	691	PRO	0	-0.012	-0.007	14.928	-0.035	-0.035	0.000	0.000	0.000	0.000
644	A	692	ILE	0	-0.017	-0.012	17.559	-0.030	-0.030	0.000	0.000	0.000	0.000
645	A	693	PRO	0	0.001	0.008	15.133	-0.002	-0.002	0.000	0.000	0.000	0.000
646	A	694	ILE	0	0.022	0.040	15.882	0.023	0.023	0.000	0.000	0.000	0.000
647	A	695	LYS	1	0.918	0.966	16.456	0.175	0.175	0.000	0.000	0.000	0.000
648	A	696	LEU	0	0.010	0.012	14.986	0.030	0.030	0.000	0.000	0.000	0.000
649	A	697	ALA	0	0.015	-0.022	18.743	-0.037	-0.037	0.000	0.000	0.000	0.000
650	A	698	LYS	1	0.925	0.973	21.232	0.242	0.242	0.000	0.000	0.000	0.000
651	A	699	LYS	1	0.971	0.999	19.297	0.499	0.499	0.000	0.000	0.000	0.000
652	A	700	ARG	1	0.834	0.935	22.984	0.246	0.246	0.000	0.000	0.000	0.000
653	A	701	ILE	0	-0.008	0.002	25.631	-0.006	-0.006	0.000	0.000	0.000	0.000
654	A	702	ILE	0	-0.010	-0.012	27.226	0.010	0.010	0.000	0.000	0.000	0.000
655	A	703	LYS	1	0.984	0.996	28.121	0.279	0.279	0.000	0.000	0.000	0.000
656	A	704	ASN	0	0.067	0.053	32.773	0.005	0.005	0.000	0.000	0.000	0.000
657	A	705	GLY	0	0.074	0.051	35.763	0.005	0.005	0.000	0.000	0.000	0.000
658	A	706	LYS	1	0.868	0.917	35.072	0.159	0.159	0.000	0.000	0.000	0.000
659	A	707	VAL	0	-0.013	-0.010	30.363	-0.012	-0.012	0.000	0.000	0.000	0.000
660	A	708	GLU	-1	-0.927	-0.958	28.941	-0.257	-0.257	0.000	0.000	0.000	0.000
661	A	709	LYS	1	0.934	0.956	26.950	0.219	0.219	0.000	0.000	0.000	0.000
662	A	710	GLN	0	0.040	0.013	22.483	0.002	0.002	0.000	0.000	0.000	0.000
663	A	711	SER	0	-0.023	-0.013	19.521	0.011	0.011	0.000	0.000	0.000	0.000
664	A	712	ILE	0	-0.033	-0.003	15.064	-0.006	-0.006	0.000	0.000	0.000	0.000
665	A	713	THR	0	0.004	0.006	14.542	-0.100	-0.100	0.000	0.000	0.000	0.000
666	A	714	ARG	1	1.005	0.977	7.512	3.020	3.020	0.000	0.000	0.000	0.000
667	A	715	GLN	0	0.054	0.021	10.674	-0.129	-0.129	0.000	0.000	0.000	0.000
668	A	716	ASP	-1	-0.780	-0.879	12.706	-0.562	-0.562	0.000	0.000	0.000	0.000
669	A	717	VAL	0	-0.038	-0.021	9.929	0.111	0.111	0.000	0.000	0.000	0.000
670	A	718	LEU	0	-0.006	0.002	8.946	0.077	0.077	0.000	0.000	0.000	0.000
671	A	719	ASP	-1	-0.787	-0.866	11.057	-0.403	-0.403	0.000	0.000	0.000	0.000
672	A	720	ILE	0	-0.011	-0.010	14.510	0.105	0.105	0.000	0.000	0.000	0.000
673	A	721	PHE	0	-0.054	-0.026	10.105	0.086	0.086	0.000	0.000	0.000	0.000
674	A	722	ILE	0	0.000	0.001	11.671	0.137	0.137	0.000	0.000	0.000	0.000
675	A	723	LEU	0	0.007	-0.003	14.503	0.085	0.085	0.000	0.000	0.000	0.000
676	A	724	THR	0	-0.074	-0.026	15.304	0.047	0.047	0.000	0.000	0.000	0.000
677	A	725	ARG	1	0.703	0.824	11.533	-0.251	-0.251	0.000	0.000	0.000	0.000
678	A	726	LEU	0	-0.008	0.022	16.764	0.037	0.037	0.000	0.000	0.000	0.000
679	A	727	ASN	0	0.023	-0.016	20.219	-0.015	-0.015	0.000	0.000	0.000	0.000
680	A	728	TYR	0	-0.005	-0.014	22.296	0.006	0.006	0.000	0.000	0.000	0.000
681	A	729	GLY	0	0.048	0.023	23.817	-0.002	-0.002	0.000	0.000	0.000	0.000
682	A	730	SER	0	-0.035	-0.017	24.473	0.008	0.008	0.000	0.000	0.000	0.000
683	A	731	ILE	0	-0.031	-0.018	23.994	0.017	0.017	0.000	0.000	0.000	0.000
684	A	732	SER	0	-0.054	-0.025	22.870	-0.001	-0.001	0.000	0.000	0.000	0.000
685	A	733	ALA	0	0.036	0.017	19.110	-0.020	-0.020	0.000	0.000	0.000	0.000
686	A	734	ASP	-1	-0.874	-0.927	20.281	0.176	0.176	0.000	0.000	0.000	0.000
687	A	735	MET	0	-0.083	-0.031	21.022	-0.027	-0.027	0.000	0.000	0.000	0.000
688	A	736	ARG	1	0.863	0.937	19.565	0.001	0.001	0.000	0.000	0.000	0.000
689	A	737	LEU	0	-0.005	-0.013	20.039	-0.035	-0.035	0.000	0.000	0.000	0.000
690	A	738	PRO	0	0.047	0.027	18.836	0.020	0.020	0.000	0.000	0.000	0.000
691	A	739	ALA	0	0.060	0.020	20.397	0.012	0.012	0.000	0.000	0.000	0.000
692	A	740	PRO	0	-0.010	-0.005	21.948	0.013	0.013	0.000	0.000	0.000	0.000
693	A	741	VAL	0	0.043	0.018	23.859	0.010	0.010	0.000	0.000	0.000	0.000
694	A	742	HIS	0	-0.045	-0.013	24.135	0.023	0.023	0.000	0.000	0.000	0.000
695	A	743	TYR	0	0.044	-0.007	24.662	0.015	0.015	0.000	0.000	0.000	0.000
696	A	744	ALA	0	0.045	0.037	28.409	0.008	0.008	0.000	0.000	0.000	0.000
697	A	745	HIS	0	0.022	0.022	29.458	0.017	0.017	0.000	0.000	0.000	0.000
698	A	746	LYS	1	0.907	0.952	29.579	-0.006	-0.006	0.000	0.000	0.000	0.000
699	A	747	PHE	0	0.025	0.004	32.151	0.006	0.006	0.000	0.000	0.000	0.000
700	A	748	ALA	0	0.037	0.026	34.120	0.004	0.004	0.000	0.000	0.000	0.000
701	A	749	ASN	0	-0.004	-0.028	33.343	0.001	0.001	0.000	0.000	0.000	0.000
702	A	750	ALA	0	-0.006	0.002	36.467	0.004	0.004	0.000	0.000	0.000	0.000
703	A	751	ILE	0	-0.052	-0.021	38.032	0.003	0.003	0.000	0.000	0.000	0.000
704	A	752	ARG	1	0.960	0.971	36.622	0.029	0.029	0.000	0.000	0.000	0.000
705	A	753	ASN	0	-0.054	-0.006	38.793	0.002	0.002	0.000	0.000	0.000	0.000
706	A	754	GLU	-1	-0.923	-0.965	42.276	-0.004	-0.004	0.000	0.000	0.000	0.000
707	A	755	TRP	0	-0.038	-0.021	39.050	0.002	0.002	0.000	0.000	0.000	0.000
708	A	756	LYS	1	0.896	0.978	42.711	-0.002	-0.002	0.000	0.000	0.000	0.000
709	A	757	ILE	0	0.052	0.015	40.901	0.001	0.001	0.000	0.000	0.000	0.000
710	A	758	LYS	1	0.884	0.955	41.658	0.005	0.005	0.000	0.000	0.000	0.000
711	A	759	GLU	-1	-0.761	-0.892	40.738	-0.040	-0.040	0.000	0.000	0.000	0.000
712	A	760	GLU	-1	-0.825	-0.897	40.425	-0.014	-0.014	0.000	0.000	0.000	0.000
713	A	761	PHE	0	-0.061	-0.042	38.484	0.001	0.001	0.000	0.000	0.000	0.000
714	A	762	LEU	0	-0.001	-0.004	36.308	0.000	0.000	0.000	0.000	0.000	0.000
715	A	763	ALA	0	0.021	0.023	35.602	-0.007	-0.007	0.000	0.000	0.000	0.000
716	A	764	GLU	-1	-0.893	-0.947	35.284	-0.039	-0.039	0.000	0.000	0.000	0.000
717	A	765	GLY	0	-0.055	-0.029	31.924	0.002	0.002	0.000	0.000	0.000	0.000
718	A	766	PHE	0	-0.007	0.001	31.885	0.007	0.007	0.000	0.000	0.000	0.000
719	A	767	LEU	0	0.015	0.008	28.151	-0.004	-0.004	0.000	0.000	0.000	0.000
720	A	768	TYR	0	-0.013	-0.035	32.766	0.008	0.008	0.000	0.000	0.000	0.000
721	A	769	PHE	0	-0.011	0.010	32.362	0.006	0.006	0.000	0.000	0.000	0.000
722	A	770	VAL	0	-0.073	-0.026	29.553	0.005	0.005	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:0:SER)