FMO DATABASE

FMODB ID: LZMK9

Calculation Name: 4MYC-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4MYC

Chain ID: A

ChEMBL ID:

UniProt ID: P40416

Base Structure: X-ray

Registration Date: 2023-06-21

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	598
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-10884477.36784
FMO2-HF: Nuclear repulsion	10650902.727447
FMO2-HF: Total energy	-233574.640392
FMO2-MP2: Total energy	-234261.616353

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:98:TYR)

Summations of interaction energy for fragment #1(A:98:TYR)

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.
-16.615	-6.798	10.715	-7.64	-12.889	-0.026

Interaction energy analysis for fragmet #1(A:98:TYR)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.031 / q_NPA : 0.000

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	100	TRP	0	0.027	0.023	2.429	-4.032	-1.787	4.079	-2.476	-3.847	-0.015
4	A	101	PRO	0	0.028	0.024	5.998	0.522	0.522	0.000	0.000	0.000	0.000
5	A	102	LYS	1	0.858	0.918	9.185	0.109	0.109	0.000	0.000	0.000	0.000
6	A	103	GLY	0	0.114	0.055	9.974	-0.093	-0.093	0.000	0.000	0.000	0.000
7	A	104	ASN	0	0.043	0.038	12.246	-0.003	-0.003	0.000	0.000	0.000	0.000
8	A	105	ASN	0	0.060	0.025	15.289	-0.005	-0.005	0.000	0.000	0.000	0.000
9	A	106	LYS	1	0.928	0.955	15.845	0.050	0.050	0.000	0.000	0.000	0.000
10	A	107	VAL	0	0.130	0.064	18.831	-0.007	-0.007	0.000	0.000	0.000	0.000
11	A	108	ARG	1	0.822	0.911	12.544	-0.216	-0.216	0.000	0.000	0.000	0.000
12	A	109	ILE	0	0.087	0.032	17.211	-0.015	-0.015	0.000	0.000	0.000	0.000
13	A	110	ARG	1	0.908	0.954	17.204	-0.137	-0.137	0.000	0.000	0.000	0.000
14	A	111	VAL	0	-0.015	-0.013	14.037	-0.001	-0.001	0.000	0.000	0.000	0.000
15	A	112	LEU	0	0.021	0.017	17.340	-0.008	-0.008	0.000	0.000	0.000	0.000
16	A	113	ILE	0	0.066	0.033	19.594	-0.001	-0.001	0.000	0.000	0.000	0.000
17	A	114	ALA	0	-0.001	0.008	18.377	-0.002	-0.002	0.000	0.000	0.000	0.000
18	A	115	LEU	0	0.040	0.014	17.404	-0.004	-0.004	0.000	0.000	0.000	0.000
19	A	116	GLY	0	-0.039	-0.017	19.435	-0.004	-0.004	0.000	0.000	0.000	0.000
20	A	117	LEU	0	-0.023	-0.031	23.046	-0.001	-0.001	0.000	0.000	0.000	0.000
21	A	118	LEU	0	-0.022	0.000	18.711	-0.001	-0.001	0.000	0.000	0.000	0.000
22	A	119	ILE	0	0.021	0.011	21.884	-0.002	-0.002	0.000	0.000	0.000	0.000
23	A	120	SER	0	-0.032	-0.019	24.301	-0.001	-0.001	0.000	0.000	0.000	0.000
24	A	121	ALA	0	0.072	0.046	25.695	0.002	0.002	0.000	0.000	0.000	0.000
25	A	122	LYS	1	0.810	0.900	23.941	0.033	0.033	0.000	0.000	0.000	0.000
26	A	123	ILE	0	-0.012	0.002	27.354	-0.001	-0.001	0.000	0.000	0.000	0.000
27	A	124	LEU	0	0.000	-0.006	29.764	0.000	0.000	0.000	0.000	0.000	0.000
28	A	125	ASN	0	-0.024	-0.008	29.565	0.002	0.002	0.000	0.000	0.000	0.000
29	A	126	VAL	0	0.014	-0.001	29.831	0.000	0.000	0.000	0.000	0.000	0.000
30	A	127	GLN	0	-0.003	-0.004	32.672	0.001	0.001	0.000	0.000	0.000	0.000
31	A	128	VAL	0	-0.019	0.004	34.731	0.001	0.001	0.000	0.000	0.000	0.000
32	A	129	PRO	0	-0.004	-0.011	35.462	0.001	0.001	0.000	0.000	0.000	0.000
33	A	130	PHE	0	0.009	0.010	37.538	0.000	0.000	0.000	0.000	0.000	0.000
34	A	131	PHE	0	0.001	0.028	39.085	0.001	0.001	0.000	0.000	0.000	0.000
35	A	132	PHE	0	-0.018	-0.011	41.252	0.001	0.001	0.000	0.000	0.000	0.000
36	A	133	LYS	1	0.883	0.943	42.649	0.019	0.019	0.000	0.000	0.000	0.000
37	A	134	GLN	0	0.037	0.009	44.312	0.000	0.000	0.000	0.000	0.000	0.000
38	A	135	THR	0	-0.051	-0.019	45.570	0.001	0.001	0.000	0.000	0.000	0.000
39	A	136	ILE	0	0.003	0.011	47.029	0.000	0.000	0.000	0.000	0.000	0.000
40	A	137	ASP	-1	-0.750	-0.854	48.524	-0.015	-0.015	0.000	0.000	0.000	0.000
41	A	138	SER	0	-0.105	-0.048	49.738	0.001	0.001	0.000	0.000	0.000	0.000
42	A	139	MET	0	-0.006	-0.012	52.003	0.001	0.001	0.000	0.000	0.000	0.000
43	A	140	ASN	0	-0.062	-0.004	53.518	0.000	0.000	0.000	0.000	0.000	0.000
44	A	141	ILE	0	-0.048	-0.034	55.415	0.000	0.000	0.000	0.000	0.000	0.000
45	A	142	ALA	0	-0.025	-0.010	58.500	0.000	0.000	0.000	0.000	0.000	0.000
46	A	143	TRP	0	-0.039	-0.025	56.341	0.000	0.000	0.000	0.000	0.000	0.000
47	A	144	ASP	-1	-0.848	-0.932	62.533	-0.007	-0.007	0.000	0.000	0.000	0.000
48	A	145	ASP	-1	-0.886	-0.931	65.410	-0.005	-0.005	0.000	0.000	0.000	0.000
49	A	146	PRO	0	-0.039	-0.021	63.958	0.000	0.000	0.000	0.000	0.000	0.000
50	A	147	THR	0	-0.087	-0.046	64.369	0.000	0.000	0.000	0.000	0.000	0.000
51	A	148	VAL	0	-0.015	0.017	61.124	0.000	0.000	0.000	0.000	0.000	0.000
52	A	149	ALA	0	-0.001	-0.002	59.583	0.000	0.000	0.000	0.000	0.000	0.000
53	A	150	LEU	0	0.019	-0.003	52.263	0.000	0.000	0.000	0.000	0.000	0.000
54	A	151	PRO	0	0.063	0.028	54.792	0.000	0.000	0.000	0.000	0.000	0.000
55	A	152	ALA	0	0.071	0.038	53.337	0.000	0.000	0.000	0.000	0.000	0.000
56	A	153	ALA	0	-0.015	-0.008	51.563	0.000	0.000	0.000	0.000	0.000	0.000
57	A	154	ILE	0	0.000	-0.011	49.981	-0.001	-0.001	0.000	0.000	0.000	0.000
58	A	155	GLY	0	0.010	-0.006	49.452	0.000	0.000	0.000	0.000	0.000	0.000
59	A	156	LEU	0	0.004	0.010	46.254	0.000	0.000	0.000	0.000	0.000	0.000
60	A	157	THR	0	0.021	0.011	44.694	0.000	0.000	0.000	0.000	0.000	0.000
61	A	158	ILE	0	0.014	-0.003	44.242	-0.001	-0.001	0.000	0.000	0.000	0.000
62	A	159	LEU	0	0.000	0.002	44.338	0.000	0.000	0.000	0.000	0.000	0.000
63	A	160	CYS	0	-0.034	-0.022	41.504	0.000	0.000	0.000	0.000	0.000	0.000
64	A	161	TYR	0	-0.010	-0.011	39.894	0.000	0.000	0.000	0.000	0.000	0.000
65	A	162	GLY	0	0.027	0.007	38.957	-0.001	-0.001	0.000	0.000	0.000	0.000
66	A	163	VAL	0	-0.052	-0.026	38.094	0.000	0.000	0.000	0.000	0.000	0.000
67	A	164	ALA	0	0.029	-0.003	35.461	0.000	0.000	0.000	0.000	0.000	0.000
68	A	165	ARG	1	0.976	0.999	34.172	0.014	0.014	0.000	0.000	0.000	0.000
69	A	166	PHE	0	-0.022	-0.020	33.630	-0.001	-0.001	0.000	0.000	0.000	0.000
70	A	167	GLY	0	0.004	0.000	33.197	0.001	0.001	0.000	0.000	0.000	0.000
71	A	168	SER	0	-0.021	-0.009	29.438	0.000	0.000	0.000	0.000	0.000	0.000
72	A	169	VAL	0	0.049	0.021	28.534	0.000	0.000	0.000	0.000	0.000	0.000
73	A	170	LEU	0	0.010	0.030	28.182	0.001	0.001	0.000	0.000	0.000	0.000
74	A	171	PHE	0	0.004	-0.011	27.709	0.004	0.004	0.000	0.000	0.000	0.000
75	A	172	GLY	0	0.031	0.019	24.594	0.000	0.000	0.000	0.000	0.000	0.000
76	A	173	GLU	-1	-0.954	-0.995	23.785	-0.004	-0.004	0.000	0.000	0.000	0.000
77	A	174	LEU	0	-0.016	-0.019	24.909	0.007	0.007	0.000	0.000	0.000	0.000
78	A	175	ARG	1	0.874	0.935	19.660	0.023	0.023	0.000	0.000	0.000	0.000
79	A	176	ASN	0	0.003	0.015	20.020	0.006	0.006	0.000	0.000	0.000	0.000
80	A	177	ALA	0	0.056	0.029	20.200	0.013	0.013	0.000	0.000	0.000	0.000
81	A	178	VAL	0	-0.023	-0.002	20.571	0.015	0.015	0.000	0.000	0.000	0.000
82	A	179	PHE	0	0.014	-0.013	12.315	0.018	0.018	0.000	0.000	0.000	0.000
83	A	180	ALA	0	0.037	0.026	16.473	0.026	0.026	0.000	0.000	0.000	0.000
84	A	181	LYS	1	0.995	0.993	17.601	-0.043	-0.043	0.000	0.000	0.000	0.000
85	A	182	VAL	0	-0.097	-0.044	12.923	0.025	0.025	0.000	0.000	0.000	0.000
86	A	183	ALA	0	0.022	0.015	12.652	0.060	0.060	0.000	0.000	0.000	0.000
87	A	184	GLN	0	0.057	0.018	13.167	0.098	0.098	0.000	0.000	0.000	0.000
88	A	185	ASN	0	-0.049	-0.005	15.093	0.066	0.066	0.000	0.000	0.000	0.000
89	A	186	ALA	0	0.026	0.004	9.657	0.044	0.044	0.000	0.000	0.000	0.000
90	A	187	ILE	0	0.042	0.024	10.923	0.183	0.183	0.000	0.000	0.000	0.000
91	A	188	ARG	1	0.934	0.977	12.384	-0.287	-0.287	0.000	0.000	0.000	0.000
92	A	189	THR	0	-0.016	-0.014	12.002	-0.052	-0.052	0.000	0.000	0.000	0.000
93	A	190	VAL	0	0.025	0.016	7.876	0.030	0.030	0.000	0.000	0.000	0.000
94	A	191	SER	0	0.016	-0.018	11.215	-0.011	-0.011	0.000	0.000	0.000	0.000
95	A	192	LEU	0	-0.022	0.016	14.143	-0.050	-0.050	0.000	0.000	0.000	0.000
96	A	193	GLN	0	0.025	0.001	11.199	0.157	0.157	0.000	0.000	0.000	0.000
97	A	194	THR	0	0.001	-0.005	11.453	0.075	0.075	0.000	0.000	0.000	0.000
98	A	195	PHE	0	0.017	0.020	13.807	-0.063	-0.063	0.000	0.000	0.000	0.000
99	A	196	GLN	0	0.013	-0.021	17.160	0.006	0.006	0.000	0.000	0.000	0.000
100	A	197	HIS	0	-0.051	-0.009	14.420	-0.028	-0.028	0.000	0.000	0.000	0.000
101	A	198	LEU	0	0.026	0.006	16.600	-0.035	-0.035	0.000	0.000	0.000	0.000
102	A	199	MET	0	-0.037	-0.017	18.357	-0.049	-0.049	0.000	0.000	0.000	0.000
103	A	200	LYS	1	0.935	0.982	18.230	-0.361	-0.361	0.000	0.000	0.000	0.000
104	A	201	LEU	0	-0.064	-0.015	16.883	-0.016	-0.016	0.000	0.000	0.000	0.000
105	A	202	ASP	-1	-0.843	-0.929	20.808	0.161	0.161	0.000	0.000	0.000	0.000
106	A	203	LEU	0	0.052	0.013	23.816	0.004	0.004	0.000	0.000	0.000	0.000
107	A	204	GLY	0	0.022	0.011	26.330	-0.007	-0.007	0.000	0.000	0.000	0.000
108	A	205	TRP	0	0.016	0.015	16.705	0.002	0.002	0.000	0.000	0.000	0.000
109	A	206	HIS	0	-0.025	-0.018	22.060	-0.016	-0.016	0.000	0.000	0.000	0.000
110	A	207	LEU	0	-0.034	-0.002	23.795	-0.011	-0.011	0.000	0.000	0.000	0.000
111	A	208	SER	0	-0.086	-0.030	22.230	-0.011	-0.011	0.000	0.000	0.000	0.000
112	A	209	ARG	1	0.861	0.913	14.812	-0.228	-0.228	0.000	0.000	0.000	0.000
113	A	210	GLN	0	0.087	0.036	19.229	0.010	0.010	0.000	0.000	0.000	0.000
114	A	211	THR	0	0.080	0.037	20.184	0.006	0.006	0.000	0.000	0.000	0.000
115	A	212	GLY	0	0.096	0.054	20.442	0.015	0.015	0.000	0.000	0.000	0.000
116	A	213	GLY	0	-0.076	-0.044	17.285	-0.011	-0.011	0.000	0.000	0.000	0.000
117	A	214	LEU	0	0.053	0.015	15.651	0.009	0.009	0.000	0.000	0.000	0.000
118	A	215	THR	0	0.012	0.009	16.542	0.045	0.045	0.000	0.000	0.000	0.000
119	A	216	ARG	1	0.917	0.949	15.689	0.053	0.053	0.000	0.000	0.000	0.000
120	A	217	ALA	0	0.009	0.014	12.370	-0.030	-0.030	0.000	0.000	0.000	0.000
121	A	218	MET	0	-0.026	-0.032	12.258	0.050	0.050	0.000	0.000	0.000	0.000
122	A	219	ASP	-1	-0.905	-0.925	14.193	0.114	0.114	0.000	0.000	0.000	0.000
123	A	220	ARG	1	0.912	0.925	12.665	0.260	0.260	0.000	0.000	0.000	0.000
124	A	221	GLY	0	0.061	0.050	9.444	-0.146	-0.146	0.000	0.000	0.000	0.000
125	A	222	THR	0	-0.059	-0.042	9.134	0.093	0.093	0.000	0.000	0.000	0.000
126	A	223	LYS	1	0.953	0.978	11.266	-0.125	-0.125	0.000	0.000	0.000	0.000
127	A	224	GLY	0	0.038	0.036	8.627	-0.062	-0.062	0.000	0.000	0.000	0.000
128	A	225	ILE	0	0.019	-0.012	7.001	-0.167	-0.167	0.000	0.000	0.000	0.000
129	A	226	SER	0	-0.084	-0.045	8.779	-0.009	-0.009	0.000	0.000	0.000	0.000
130	A	227	GLN	0	0.063	0.020	10.483	0.042	0.042	0.000	0.000	0.000	0.000
131	A	228	VAL	0	-0.001	0.005	5.505	-0.012	-0.012	0.000	0.000	0.000	0.000
132	A	229	LEU	0	-0.021	-0.011	8.205	0.073	0.073	0.000	0.000	0.000	0.000
133	A	230	THR	0	0.022	0.017	10.397	0.004	0.004	0.000	0.000	0.000	0.000
134	A	231	ALA	0	0.037	0.026	11.317	0.004	0.004	0.000	0.000	0.000	0.000
135	A	232	MET	0	0.003	-0.001	9.353	0.008	0.008	0.000	0.000	0.000	0.000
136	A	233	VAL	0	0.015	-0.006	12.399	0.003	0.003	0.000	0.000	0.000	0.000
137	A	234	PHE	0	-0.067	-0.028	15.042	0.005	0.005	0.000	0.000	0.000	0.000
138	A	235	HIS	0	-0.020	-0.011	16.440	-0.002	-0.002	0.000	0.000	0.000	0.000
139	A	236	ILE	0	0.050	0.020	13.164	0.003	0.003	0.000	0.000	0.000	0.000
140	A	237	ILE	0	0.037	0.070	13.669	0.004	0.004	0.000	0.000	0.000	0.000
141	A	238	PRO	0	-0.023	-0.012	17.494	0.001	0.001	0.000	0.000	0.000	0.000
142	A	239	ILE	0	0.048	0.032	19.591	0.003	0.003	0.000	0.000	0.000	0.000
143	A	240	SER	0	-0.037	-0.070	18.435	-0.001	-0.001	0.000	0.000	0.000	0.000
144	A	241	PHE	0	-0.045	-0.024	20.876	0.001	0.001	0.000	0.000	0.000	0.000
145	A	242	GLU	-1	-0.755	-0.862	22.677	-0.033	-0.033	0.000	0.000	0.000	0.000
146	A	243	ILE	0	0.044	0.034	24.175	0.001	0.001	0.000	0.000	0.000	0.000
147	A	244	SER	0	-0.018	-0.004	23.333	0.001	0.001	0.000	0.000	0.000	0.000
148	A	245	VAL	0	-0.002	-0.002	26.010	0.001	0.001	0.000	0.000	0.000	0.000
149	A	246	VAL	0	0.008	0.004	28.527	0.001	0.001	0.000	0.000	0.000	0.000
150	A	247	CYS	0	-0.021	-0.015	28.917	0.001	0.001	0.000	0.000	0.000	0.000
151	A	248	GLY	0	0.004	0.013	30.033	0.001	0.001	0.000	0.000	0.000	0.000
152	A	249	ILE	0	-0.006	-0.025	31.463	0.001	0.001	0.000	0.000	0.000	0.000
153	A	250	LEU	0	-0.008	-0.003	33.828	0.001	0.001	0.000	0.000	0.000	0.000
154	A	251	THR	0	-0.002	-0.002	33.260	0.001	0.001	0.000	0.000	0.000	0.000
155	A	252	TYR	0	-0.070	-0.035	35.778	0.001	0.001	0.000	0.000	0.000	0.000
156	A	253	GLN	0	-0.035	-0.020	37.721	0.002	0.002	0.000	0.000	0.000	0.000
157	A	254	PHE	0	0.029	0.017	39.023	0.001	0.001	0.000	0.000	0.000	0.000
158	A	255	GLY	0	0.061	0.056	39.199	0.000	0.000	0.000	0.000	0.000	0.000
159	A	256	ALA	0	-0.014	-0.036	36.019	-0.001	-0.001	0.000	0.000	0.000	0.000
160	A	257	SER	0	0.013	0.014	36.800	-0.001	-0.001	0.000	0.000	0.000	0.000
161	A	258	PHE	0	0.069	0.027	37.441	-0.001	-0.001	0.000	0.000	0.000	0.000
162	A	259	ALA	0	0.011	0.008	32.902	-0.002	-0.002	0.000	0.000	0.000	0.000
163	A	260	ALA	0	0.003	-0.005	32.572	-0.002	-0.002	0.000	0.000	0.000	0.000
164	A	261	ILE	0	0.043	0.010	33.068	-0.002	-0.002	0.000	0.000	0.000	0.000
165	A	262	THR	0	0.024	0.015	30.245	-0.002	-0.002	0.000	0.000	0.000	0.000
166	A	263	PHE	0	0.026	-0.001	24.839	-0.003	-0.003	0.000	0.000	0.000	0.000
167	A	264	SER	0	0.006	0.001	28.111	-0.004	-0.004	0.000	0.000	0.000	0.000
168	A	265	THR	0	-0.015	0.000	29.359	-0.003	-0.003	0.000	0.000	0.000	0.000
169	A	266	MET	0	-0.031	-0.004	25.308	-0.005	-0.005	0.000	0.000	0.000	0.000
170	A	267	LEU	0	0.013	0.013	23.280	-0.007	-0.007	0.000	0.000	0.000	0.000
171	A	268	LEU	0	0.029	0.009	25.404	-0.006	-0.006	0.000	0.000	0.000	0.000
172	A	269	TYR	0	0.042	0.013	24.885	-0.003	-0.003	0.000	0.000	0.000	0.000
173	A	270	SER	0	-0.057	-0.032	21.453	-0.008	-0.008	0.000	0.000	0.000	0.000
174	A	271	ILE	0	-0.091	-0.047	22.277	-0.012	-0.012	0.000	0.000	0.000	0.000
175	A	272	PHE	0	0.005	0.026	23.717	-0.001	-0.001	0.000	0.000	0.000	0.000
176	A	273	THR	0	0.069	0.054	21.927	-0.004	-0.004	0.000	0.000	0.000	0.000
177	A	274	ILE	0	-0.012	-0.004	17.979	-0.010	-0.010	0.000	0.000	0.000	0.000
178	A	275	LYS	1	0.955	0.972	21.091	0.079	0.079	0.000	0.000	0.000	0.000
179	A	276	THR	0	0.057	0.037	22.964	0.002	0.002	0.000	0.000	0.000	0.000
180	A	277	THR	0	-0.054	-0.044	20.038	0.000	0.000	0.000	0.000	0.000	0.000
181	A	278	ALA	0	-0.069	-0.044	19.292	-0.010	-0.010	0.000	0.000	0.000	0.000
182	A	279	TRP	0	0.021	0.020	20.783	-0.004	-0.004	0.000	0.000	0.000	0.000
183	A	280	ARG	1	0.931	0.981	23.909	0.097	0.097	0.000	0.000	0.000	0.000
184	A	281	THR	0	-0.034	-0.032	19.310	0.005	0.005	0.000	0.000	0.000	0.000
185	A	282	HIS	0	-0.083	-0.043	19.985	-0.005	-0.005	0.000	0.000	0.000	0.000
186	A	283	PHE	0	0.100	0.048	23.908	0.010	0.010	0.000	0.000	0.000	0.000
187	A	284	ARG	1	0.949	0.978	21.033	0.137	0.137	0.000	0.000	0.000	0.000
188	A	285	ARG	1	0.878	0.936	18.566	0.176	0.176	0.000	0.000	0.000	0.000
189	A	286	ASP	-1	-0.865	-0.925	24.186	-0.088	-0.088	0.000	0.000	0.000	0.000
190	A	287	ALA	0	-0.011	-0.008	27.738	0.007	0.007	0.000	0.000	0.000	0.000
191	A	288	ASN	0	0.002	-0.008	23.955	0.006	0.006	0.000	0.000	0.000	0.000
192	A	289	LYS	1	0.949	0.990	24.520	0.093	0.093	0.000	0.000	0.000	0.000
193	A	290	ALA	0	0.019	0.001	28.755	0.005	0.005	0.000	0.000	0.000	0.000
194	A	291	ASP	-1	-0.883	-0.931	30.477	-0.038	-0.038	0.000	0.000	0.000	0.000
195	A	292	ASN	0	0.007	-0.001	26.879	0.007	0.007	0.000	0.000	0.000	0.000
196	A	293	LYS	1	0.897	0.959	31.287	0.040	0.040	0.000	0.000	0.000	0.000
197	A	294	ALA	0	0.062	0.006	33.948	0.004	0.004	0.000	0.000	0.000	0.000
198	A	295	ALA	0	-0.003	0.004	33.141	0.003	0.003	0.000	0.000	0.000	0.000
199	A	296	SER	0	-0.037	-0.008	34.308	0.004	0.004	0.000	0.000	0.000	0.000
200	A	297	VAL	0	0.046	0.021	36.025	0.003	0.003	0.000	0.000	0.000	0.000
201	A	298	ALA	0	0.003	0.002	38.586	0.002	0.002	0.000	0.000	0.000	0.000
202	A	299	LEU	0	0.019	0.003	35.677	0.002	0.002	0.000	0.000	0.000	0.000
203	A	300	ASP	-1	-0.917	-0.954	38.784	-0.011	-0.011	0.000	0.000	0.000	0.000
204	A	301	SER	0	-0.072	-0.050	40.880	0.002	0.002	0.000	0.000	0.000	0.000
205	A	302	LEU	0	-0.061	-0.033	41.876	0.001	0.001	0.000	0.000	0.000	0.000
206	A	303	ILE	0	-0.037	-0.001	38.848	0.002	0.002	0.000	0.000	0.000	0.000
207	A	304	ASN	0	-0.021	-0.009	42.518	0.002	0.002	0.000	0.000	0.000	0.000
208	A	305	PHE	0	0.025	0.003	45.603	-0.001	-0.001	0.000	0.000	0.000	0.000
209	A	306	GLU	-1	-0.889	-0.953	48.132	0.002	0.002	0.000	0.000	0.000	0.000
210	A	307	ALA	0	0.044	0.023	47.874	0.000	0.000	0.000	0.000	0.000	0.000
211	A	308	VAL	0	-0.082	-0.054	46.911	-0.001	-0.001	0.000	0.000	0.000	0.000
212	A	309	LYS	1	0.838	0.924	49.988	0.004	0.004	0.000	0.000	0.000	0.000
213	A	310	TYR	0	-0.043	-0.017	52.663	0.000	0.000	0.000	0.000	0.000	0.000
214	A	311	PHE	0	-0.102	-0.035	51.847	0.000	0.000	0.000	0.000	0.000	0.000
215	A	312	ASN	0	0.031	0.013	53.786	0.001	0.001	0.000	0.000	0.000	0.000
216	A	313	ASN	0	0.009	-0.014	49.674	-0.001	-0.001	0.000	0.000	0.000	0.000
217	A	314	GLU	-1	-0.730	-0.844	49.980	-0.006	-0.006	0.000	0.000	0.000	0.000
218	A	315	LYS	1	0.983	0.969	49.496	0.009	0.009	0.000	0.000	0.000	0.000
219	A	316	TYR	0	-0.005	0.015	45.866	-0.001	-0.001	0.000	0.000	0.000	0.000
220	A	317	LEU	0	0.047	0.005	43.867	-0.002	-0.002	0.000	0.000	0.000	0.000
221	A	318	ALA	0	-0.008	0.017	44.885	-0.001	-0.001	0.000	0.000	0.000	0.000
222	A	319	ASP	-1	-0.944	-0.976	45.505	-0.018	-0.018	0.000	0.000	0.000	0.000
223	A	320	LYS	1	0.973	0.988	40.996	0.017	0.017	0.000	0.000	0.000	0.000
224	A	321	TYR	0	-0.044	-0.010	38.781	-0.002	-0.002	0.000	0.000	0.000	0.000
225	A	322	ASN	0	0.059	0.012	40.952	-0.003	-0.003	0.000	0.000	0.000	0.000
226	A	323	GLY	0	0.055	0.040	41.732	-0.002	-0.002	0.000	0.000	0.000	0.000
227	A	324	SER	0	-0.043	-0.021	36.964	-0.004	-0.004	0.000	0.000	0.000	0.000
228	A	325	LEU	0	-0.015	-0.002	37.026	-0.003	-0.003	0.000	0.000	0.000	0.000
229	A	326	MET	0	-0.035	-0.023	38.599	-0.001	-0.001	0.000	0.000	0.000	0.000
230	A	327	ASN	0	-0.010	-0.012	35.833	-0.001	-0.001	0.000	0.000	0.000	0.000
231	A	328	TYR	0	0.023	0.024	31.476	-0.003	-0.003	0.000	0.000	0.000	0.000
232	A	329	ARG	1	0.933	0.968	34.606	0.028	0.028	0.000	0.000	0.000	0.000
233	A	330	ASP	-1	-0.870	-0.926	36.447	-0.038	-0.038	0.000	0.000	0.000	0.000
234	A	331	SER	0	-0.030	-0.022	31.416	-0.004	-0.004	0.000	0.000	0.000	0.000
235	A	332	GLN	0	-0.016	-0.007	30.319	-0.007	-0.007	0.000	0.000	0.000	0.000
236	A	333	ILE	0	0.017	-0.005	33.221	-0.001	-0.001	0.000	0.000	0.000	0.000
237	A	334	LYS	1	0.913	0.969	32.312	0.049	0.049	0.000	0.000	0.000	0.000
238	A	335	VAL	0	-0.007	0.005	28.433	-0.007	-0.007	0.000	0.000	0.000	0.000
239	A	336	SER	0	0.024	-0.011	30.714	-0.003	-0.003	0.000	0.000	0.000	0.000
240	A	337	GLN	0	0.021	0.015	33.274	-0.001	-0.001	0.000	0.000	0.000	0.000
241	A	338	SER	0	0.006	0.012	28.349	-0.001	-0.001	0.000	0.000	0.000	0.000
242	A	339	LEU	0	-0.028	-0.015	28.239	-0.004	-0.004	0.000	0.000	0.000	0.000
243	A	340	ALA	0	0.029	0.040	30.535	0.000	0.000	0.000	0.000	0.000	0.000
244	A	341	PHE	0	0.050	0.015	30.302	0.001	0.001	0.000	0.000	0.000	0.000
245	A	342	LEU	0	-0.020	0.000	25.484	-0.003	-0.003	0.000	0.000	0.000	0.000
246	A	343	ASN	0	0.035	-0.012	29.552	-0.003	-0.003	0.000	0.000	0.000	0.000
247	A	344	SER	0	-0.059	-0.023	31.241	0.004	0.004	0.000	0.000	0.000	0.000
248	A	345	GLY	0	-0.005	-0.002	32.085	0.002	0.002	0.000	0.000	0.000	0.000
249	A	346	GLN	0	-0.030	-0.046	25.485	0.003	0.003	0.000	0.000	0.000	0.000
250	A	347	ASN	0	0.036	0.022	30.614	0.002	0.002	0.000	0.000	0.000	0.000
251	A	348	LEU	0	0.002	0.033	33.761	0.003	0.003	0.000	0.000	0.000	0.000
252	A	349	ILE	0	0.020	0.008	29.437	0.002	0.002	0.000	0.000	0.000	0.000
253	A	350	PHE	0	0.016	0.002	29.118	0.001	0.001	0.000	0.000	0.000	0.000
254	A	351	THR	0	-0.008	-0.025	33.759	0.003	0.003	0.000	0.000	0.000	0.000
255	A	352	THR	0	-0.028	-0.010	36.491	0.002	0.002	0.000	0.000	0.000	0.000
256	A	353	ALA	0	0.029	0.032	34.465	0.002	0.002	0.000	0.000	0.000	0.000
257	A	354	LEU	0	-0.018	-0.028	35.650	0.001	0.001	0.000	0.000	0.000	0.000
258	A	355	THR	0	-0.017	0.001	38.402	0.002	0.002	0.000	0.000	0.000	0.000
259	A	356	ALA	0	-0.014	-0.024	39.739	0.001	0.001	0.000	0.000	0.000	0.000
260	A	357	MET	0	-0.004	-0.001	35.586	0.001	0.001	0.000	0.000	0.000	0.000
261	A	358	MET	0	0.036	0.037	40.990	0.001	0.001	0.000	0.000	0.000	0.000
262	A	359	TYR	0	0.020	0.007	43.675	0.001	0.001	0.000	0.000	0.000	0.000
263	A	360	MET	0	-0.026	-0.015	40.555	0.000	0.000	0.000	0.000	0.000	0.000
264	A	361	GLY	0	0.017	0.011	44.210	0.001	0.001	0.000	0.000	0.000	0.000
265	A	362	CYS	0	-0.026	-0.021	45.152	0.001	0.001	0.000	0.000	0.000	0.000
266	A	363	THR	0	-0.065	-0.022	47.403	0.001	0.001	0.000	0.000	0.000	0.000
267	A	364	GLY	0	0.002	-0.004	47.791	0.001	0.001	0.000	0.000	0.000	0.000
268	A	365	VAL	0	0.019	0.020	48.811	0.000	0.000	0.000	0.000	0.000	0.000
269	A	366	ILE	0	-0.021	-0.006	51.091	0.001	0.001	0.000	0.000	0.000	0.000
270	A	367	GLY	0	-0.062	-0.031	52.347	0.001	0.001	0.000	0.000	0.000	0.000
271	A	368	GLY	0	-0.003	0.001	52.856	0.000	0.000	0.000	0.000	0.000	0.000
272	A	369	ASN	0	-0.050	-0.021	47.682	0.001	0.001	0.000	0.000	0.000	0.000
273	A	370	LEU	0	-0.062	-0.020	44.155	-0.001	-0.001	0.000	0.000	0.000	0.000
274	A	371	THR	0	-0.041	-0.046	47.033	0.001	0.001	0.000	0.000	0.000	0.000
275	A	372	VAL	0	0.070	0.018	48.148	-0.001	-0.001	0.000	0.000	0.000	0.000
276	A	373	GLY	0	0.029	0.008	46.405	0.000	0.000	0.000	0.000	0.000	0.000
277	A	374	ASP	-1	-0.807	-0.922	43.579	-0.020	-0.020	0.000	0.000	0.000	0.000
278	A	375	LEU	0	0.009	0.007	43.040	-0.001	-0.001	0.000	0.000	0.000	0.000
279	A	376	VAL	0	0.008	0.001	42.065	-0.001	-0.001	0.000	0.000	0.000	0.000
280	A	377	LEU	0	-0.061	-0.019	38.280	-0.001	-0.001	0.000	0.000	0.000	0.000
281	A	378	ILE	0	-0.006	-0.008	38.154	-0.001	-0.001	0.000	0.000	0.000	0.000
282	A	379	ASN	0	0.016	0.020	37.444	-0.003	-0.003	0.000	0.000	0.000	0.000
283	A	380	GLN	0	-0.021	-0.019	36.729	-0.002	-0.002	0.000	0.000	0.000	0.000
284	A	381	LEU	0	-0.013	-0.002	33.798	0.000	0.000	0.000	0.000	0.000	0.000
285	A	382	VAL	0	0.036	0.015	32.567	-0.002	-0.002	0.000	0.000	0.000	0.000
286	A	383	PHE	0	0.019	0.007	31.797	-0.003	-0.003	0.000	0.000	0.000	0.000
287	A	384	GLN	0	-0.027	-0.015	30.716	-0.002	-0.002	0.000	0.000	0.000	0.000
288	A	385	LEU	0	-0.027	-0.014	26.851	-0.002	-0.002	0.000	0.000	0.000	0.000
289	A	386	SER	0	-0.015	-0.009	27.137	-0.005	-0.005	0.000	0.000	0.000	0.000
290	A	387	VAL	0	0.017	0.009	27.461	-0.004	-0.004	0.000	0.000	0.000	0.000
291	A	388	PRO	0	-0.046	-0.040	23.209	-0.003	-0.003	0.000	0.000	0.000	0.000
292	A	389	LEU	0	0.005	-0.003	22.427	-0.008	-0.008	0.000	0.000	0.000	0.000
293	A	390	ASN	0	-0.014	0.000	23.265	-0.011	-0.011	0.000	0.000	0.000	0.000
294	A	391	PHE	0	-0.051	0.011	20.549	-0.009	-0.009	0.000	0.000	0.000	0.000
295	A	392	LEU	0	0.022	-0.003	16.883	-0.021	-0.021	0.000	0.000	0.000	0.000
296	A	393	GLY	0	0.035	0.010	19.160	0.006	0.006	0.000	0.000	0.000	0.000
297	A	394	SER	0	-0.043	-0.032	19.296	-0.011	-0.011	0.000	0.000	0.000	0.000
298	A	395	VAL	0	0.001	0.010	13.059	-0.029	-0.029	0.000	0.000	0.000	0.000
299	A	396	TYR	0	0.062	0.031	13.512	-0.027	-0.027	0.000	0.000	0.000	0.000
300	A	397	ARG	1	0.921	0.944	12.225	0.165	0.165	0.000	0.000	0.000	0.000
301	A	398	ASP	-1	-0.846	-0.912	11.706	-0.428	-0.428	0.000	0.000	0.000	0.000
302	A	399	LEU	0	0.024	0.012	8.317	-0.123	-0.123	0.000	0.000	0.000	0.000
303	A	400	LYS	1	0.941	0.977	7.579	0.028	0.028	0.000	0.000	0.000	0.000
304	A	401	GLN	0	-0.026	-0.011	7.278	-0.390	-0.390	0.000	0.000	0.000	0.000
305	A	402	SER	0	-0.036	-0.040	7.743	-0.163	-0.163	0.000	0.000	0.000	0.000
306	A	403	LEU	0	-0.045	-0.013	2.470	-0.846	0.078	0.562	-0.304	-1.181	0.001
307	A	404	ILE	0	0.031	0.021	2.847	-8.769	-6.203	0.156	-1.431	-1.290	-0.015
308	A	405	ASP	-1	-0.834	-0.916	4.602	-0.168	-0.134	-0.001	-0.001	-0.032	0.000
309	A	406	MET	0	-0.042	-0.016	2.338	-0.027	0.676	1.582	-0.465	-1.819	0.002
310	A	407	GLU	-1	-0.937	-0.962	2.185	-0.533	1.357	1.229	-0.908	-2.211	0.006
311	A	408	THR	0	-0.005	-0.023	4.111	1.128	1.296	0.000	-0.036	-0.133	0.000
312	A	409	LEU	0	-0.059	-0.016	7.604	0.256	0.256	0.000	0.000	0.000	0.000
313	A	410	PHE	0	-0.007	-0.004	2.019	-0.846	0.441	3.108	-2.019	-2.376	-0.005
314	A	411	LYN	0	0.042	0.041	7.132	-0.305	-0.305	0.000	0.000	0.000	0.000
315	A	412	LEU	0	-0.053	-0.023	9.409	-0.204	-0.204	0.000	0.000	0.000	0.000
316	A	413	ARG	1	0.940	0.954	9.568	-1.291	-1.291	0.000	0.000	0.000	0.000
317	A	414	LYS	1	0.925	0.981	9.815	-0.471	-0.471	0.000	0.000	0.000	0.000
318	A	415	ASN	0	-0.090	-0.036	11.000	-0.192	-0.192	0.000	0.000	0.000	0.000
319	A	416	GLU	-1	-0.841	-0.921	14.725	0.238	0.238	0.000	0.000	0.000	0.000
320	A	417	VAL	0	-0.021	-0.026	17.013	-0.012	-0.012	0.000	0.000	0.000	0.000
321	A	418	LYS	1	0.922	0.972	20.300	-0.170	-0.170	0.000	0.000	0.000	0.000
322	A	419	ILE	0	0.028	0.024	23.423	-0.014	-0.014	0.000	0.000	0.000	0.000
323	A	420	LYS	1	0.948	0.972	20.247	-0.193	-0.193	0.000	0.000	0.000	0.000
324	A	421	ASN	0	0.011	0.008	25.946	-0.003	-0.003	0.000	0.000	0.000	0.000
325	A	422	ALA	0	0.007	0.002	27.672	0.005	0.005	0.000	0.000	0.000	0.000
326	A	423	GLU	-1	-0.933	-0.969	29.235	0.069	0.069	0.000	0.000	0.000	0.000
327	A	424	ARG	1	0.898	0.944	30.172	-0.056	-0.056	0.000	0.000	0.000	0.000
328	A	425	PRO	0	0.028	0.036	29.940	-0.003	-0.003	0.000	0.000	0.000	0.000
329	A	426	LEU	0	0.000	-0.013	33.083	-0.002	-0.002	0.000	0.000	0.000	0.000
330	A	427	MET	0	-0.007	-0.017	35.276	0.007	0.007	0.000	0.000	0.000	0.000
331	A	428	LEU	0	0.005	-0.037	37.291	-0.001	-0.001	0.000	0.000	0.000	0.000
332	A	429	PRO	0	0.044	0.072	40.911	0.001	0.001	0.000	0.000	0.000	0.000
333	A	430	GLU	-1	-0.883	-0.909	42.823	0.056	0.056	0.000	0.000	0.000	0.000
334	A	431	ASN	0	-0.026	-0.015	44.562	0.002	0.002	0.000	0.000	0.000	0.000
335	A	432	VAL	0	-0.015	-0.003	46.757	-0.003	-0.003	0.000	0.000	0.000	0.000
336	A	433	PRO	0	-0.041	-0.025	47.518	0.002	0.002	0.000	0.000	0.000	0.000
337	A	434	TYR	0	-0.037	-0.067	43.034	0.001	0.001	0.000	0.000	0.000	0.000
338	A	435	ASP	-1	-0.877	-0.940	46.551	0.041	0.041	0.000	0.000	0.000	0.000
339	A	436	ILE	0	0.014	-0.004	42.645	0.003	0.003	0.000	0.000	0.000	0.000
340	A	437	THR	0	-0.048	-0.010	44.459	-0.003	-0.003	0.000	0.000	0.000	0.000
341	A	438	PHE	0	-0.008	-0.009	41.185	0.003	0.003	0.000	0.000	0.000	0.000
342	A	439	GLU	-1	-0.759	-0.882	43.789	0.037	0.037	0.000	0.000	0.000	0.000
343	A	440	ASN	0	0.001	-0.019	43.737	0.002	0.002	0.000	0.000	0.000	0.000
344	A	441	VAL	0	-0.014	0.002	39.785	0.001	0.001	0.000	0.000	0.000	0.000
345	A	442	THR	0	-0.033	-0.025	39.938	-0.003	-0.003	0.000	0.000	0.000	0.000
346	A	443	PHE	0	0.004	-0.007	33.216	0.004	0.004	0.000	0.000	0.000	0.000
347	A	444	GLY	0	0.038	0.033	36.060	-0.005	-0.005	0.000	0.000	0.000	0.000
348	A	445	TYR	0	-0.003	0.004	32.194	0.006	0.006	0.000	0.000	0.000	0.000
349	A	446	HIS	0	-0.035	-0.023	31.751	-0.001	-0.001	0.000	0.000	0.000	0.000
350	A	447	PRO	0	0.055	0.021	31.512	-0.002	-0.002	0.000	0.000	0.000	0.000
351	A	448	ASP	-1	-0.884	-0.931	34.442	0.034	0.034	0.000	0.000	0.000	0.000
352	A	449	ARG	1	0.892	0.959	34.162	-0.040	-0.040	0.000	0.000	0.000	0.000
353	A	450	LYS	1	0.978	0.992	37.811	-0.031	-0.031	0.000	0.000	0.000	0.000
354	A	451	ILE	0	-0.062	-0.041	38.298	-0.002	-0.002	0.000	0.000	0.000	0.000
355	A	452	LEU	0	-0.004	0.005	40.574	-0.002	-0.002	0.000	0.000	0.000	0.000
356	A	453	LYS	1	0.821	0.908	41.896	-0.030	-0.030	0.000	0.000	0.000	0.000
357	A	454	ASN	0	-0.025	-0.017	43.691	-0.002	-0.002	0.000	0.000	0.000	0.000
358	A	455	ALA	0	0.020	0.025	44.708	-0.002	-0.002	0.000	0.000	0.000	0.000
359	A	456	SER	0	0.007	-0.010	45.713	0.002	0.002	0.000	0.000	0.000	0.000
360	A	457	PHE	0	0.020	0.026	44.860	-0.001	-0.001	0.000	0.000	0.000	0.000
361	A	458	THR	0	0.007	-0.007	48.142	0.001	0.001	0.000	0.000	0.000	0.000
362	A	459	ILE	0	-0.001	-0.004	45.193	-0.001	-0.001	0.000	0.000	0.000	0.000
363	A	460	PRO	0	0.036	0.023	48.727	0.002	0.002	0.000	0.000	0.000	0.000
364	A	461	ALA	0	0.084	0.036	50.009	0.001	0.001	0.000	0.000	0.000	0.000
365	A	462	GLY	0	-0.077	-0.040	50.611	-0.002	-0.002	0.000	0.000	0.000	0.000
366	A	463	TRP	0	-0.022	-0.011	52.367	-0.001	-0.001	0.000	0.000	0.000	0.000
367	A	464	LYS	1	0.865	0.944	51.305	-0.032	-0.032	0.000	0.000	0.000	0.000
368	A	465	THR	0	0.004	-0.012	49.636	-0.002	-0.002	0.000	0.000	0.000	0.000
369	A	466	ALA	0	-0.005	-0.002	49.920	0.002	0.002	0.000	0.000	0.000	0.000
370	A	467	ILE	0	-0.015	-0.010	46.441	0.000	0.000	0.000	0.000	0.000	0.000
371	A	468	VAL	0	0.026	0.008	48.529	0.001	0.001	0.000	0.000	0.000	0.000
372	A	469	GLY	0	0.095	0.036	50.238	0.000	0.000	0.000	0.000	0.000	0.000
373	A	470	SER	0	0.052	0.056	49.707	0.002	0.002	0.000	0.000	0.000	0.000
374	A	471	SER	0	0.018	-0.010	45.972	0.002	0.002	0.000	0.000	0.000	0.000
375	A	472	GLY	0	0.004	0.006	44.162	-0.001	-0.001	0.000	0.000	0.000	0.000
376	A	473	SER	0	-0.058	-0.029	45.240	0.001	0.001	0.000	0.000	0.000	0.000
377	A	474	GLY	0	0.049	0.014	42.585	0.000	0.000	0.000	0.000	0.000	0.000
378	A	475	LYS	1	0.930	0.951	42.771	-0.035	-0.035	0.000	0.000	0.000	0.000
379	A	476	SER	0	0.000	-0.017	41.070	0.002	0.002	0.000	0.000	0.000	0.000
380	A	477	THR	0	-0.080	-0.031	37.970	0.004	0.004	0.000	0.000	0.000	0.000
381	A	478	ILE	0	0.041	0.036	38.480	0.004	0.004	0.000	0.000	0.000	0.000
382	A	479	LEU	0	0.074	0.039	37.033	0.002	0.002	0.000	0.000	0.000	0.000
383	A	480	LYS	1	0.921	0.958	33.516	-0.071	-0.071	0.000	0.000	0.000	0.000
384	A	481	LEU	0	0.019	0.015	34.362	0.007	0.007	0.000	0.000	0.000	0.000
385	A	482	VAL	0	0.020	0.027	36.300	0.002	0.002	0.000	0.000	0.000	0.000
386	A	483	PHE	0	-0.022	-0.020	31.494	0.003	0.003	0.000	0.000	0.000	0.000
387	A	484	ARG	1	0.888	0.941	29.933	-0.092	-0.092	0.000	0.000	0.000	0.000
388	A	485	PHE	0	-0.044	-0.029	29.539	0.010	0.010	0.000	0.000	0.000	0.000
389	A	486	TYR	0	-0.063	-0.039	29.280	0.007	0.007	0.000	0.000	0.000	0.000
390	A	487	ASP	-1	-0.741	-0.874	31.028	0.092	0.092	0.000	0.000	0.000	0.000
391	A	488	PRO	0	-0.064	-0.010	32.767	0.000	0.000	0.000	0.000	0.000	0.000
392	A	489	GLU	-1	-0.945	-0.969	34.987	0.046	0.046	0.000	0.000	0.000	0.000
393	A	490	SER	0	-0.035	-0.032	35.973	-0.003	-0.003	0.000	0.000	0.000	0.000
394	A	491	GLY	0	0.041	0.033	39.290	0.001	0.001	0.000	0.000	0.000	0.000
395	A	492	ARG	1	0.850	0.926	39.185	-0.041	-0.041	0.000	0.000	0.000	0.000
396	A	493	ILE	0	0.006	-0.006	38.339	-0.002	-0.002	0.000	0.000	0.000	0.000
397	A	494	LEU	0	-0.029	-0.004	39.833	0.003	0.003	0.000	0.000	0.000	0.000
398	A	495	ILE	0	-0.001	-0.004	39.989	0.000	0.000	0.000	0.000	0.000	0.000
399	A	496	ASN	0	0.051	0.028	42.975	0.002	0.002	0.000	0.000	0.000	0.000
400	A	497	GLY	0	-0.006	0.005	45.620	0.000	0.000	0.000	0.000	0.000	0.000
401	A	498	ARG	1	0.925	0.971	39.957	-0.051	-0.051	0.000	0.000	0.000	0.000
402	A	499	ASP	-1	-0.786	-0.910	37.848	0.063	0.063	0.000	0.000	0.000	0.000
403	A	500	ILE	0	0.002	-0.013	35.842	0.003	0.003	0.000	0.000	0.000	0.000
404	A	501	LYS	1	0.877	0.942	32.076	-0.071	-0.071	0.000	0.000	0.000	0.000
405	A	502	GLU	-1	-0.981	-0.982	33.149	0.061	0.061	0.000	0.000	0.000	0.000
406	A	503	TYR	0	-0.040	-0.013	35.127	-0.001	-0.001	0.000	0.000	0.000	0.000
407	A	504	ASP	-1	-0.872	-0.960	30.236	0.122	0.122	0.000	0.000	0.000	0.000
408	A	505	ILE	0	-0.050	-0.023	27.652	-0.002	-0.002	0.000	0.000	0.000	0.000
409	A	506	ASP	-1	-0.934	-0.967	27.777	0.157	0.157	0.000	0.000	0.000	0.000
410	A	507	ALA	0	0.007	0.003	30.953	-0.004	-0.004	0.000	0.000	0.000	0.000
411	A	508	LEU	0	-0.012	0.004	33.955	-0.004	-0.004	0.000	0.000	0.000	0.000
412	A	509	ARG	1	0.841	0.923	27.472	-0.136	-0.136	0.000	0.000	0.000	0.000
413	A	510	LYS	1	0.939	0.965	33.634	-0.101	-0.101	0.000	0.000	0.000	0.000
414	A	511	VAL	0	0.015	0.015	35.967	-0.003	-0.003	0.000	0.000	0.000	0.000
415	A	512	ILE	0	0.010	0.017	36.933	-0.005	-0.005	0.000	0.000	0.000	0.000
416	A	513	GLY	0	-0.014	-0.011	38.110	0.006	0.006	0.000	0.000	0.000	0.000
417	A	514	VAL	0	-0.016	-0.017	37.412	-0.003	-0.003	0.000	0.000	0.000	0.000
418	A	515	VAL	0	0.017	0.017	39.919	0.002	0.002	0.000	0.000	0.000	0.000
419	A	516	PRO	0	-0.012	-0.008	38.235	-0.001	-0.001	0.000	0.000	0.000	0.000
420	A	517	GLN	0	0.018	0.013	40.334	-0.005	-0.005	0.000	0.000	0.000	0.000
421	A	518	ASP	-1	-0.903	-0.951	38.753	0.050	0.050	0.000	0.000	0.000	0.000
422	A	519	THR	0	-0.052	-0.027	38.296	0.006	0.006	0.000	0.000	0.000	0.000
423	A	520	PRO	0	-0.023	0.002	34.010	-0.003	-0.003	0.000	0.000	0.000	0.000
424	A	521	LEU	0	0.017	0.001	35.952	0.001	0.001	0.000	0.000	0.000	0.000
425	A	522	PHE	0	-0.009	-0.004	29.499	0.004	0.004	0.000	0.000	0.000	0.000
426	A	523	ASN	0	-0.050	-0.039	30.638	-0.012	-0.012	0.000	0.000	0.000	0.000
427	A	524	ASP	-1	-0.789	-0.875	32.594	0.092	0.092	0.000	0.000	0.000	0.000
428	A	525	THR	0	0.037	0.013	35.047	-0.006	-0.006	0.000	0.000	0.000	0.000
429	A	526	ILE	0	-0.027	-0.011	38.367	0.003	0.003	0.000	0.000	0.000	0.000
430	A	527	TRP	0	0.014	0.006	40.295	0.003	0.003	0.000	0.000	0.000	0.000
431	A	528	GLU	-1	-0.859	-0.939	35.423	0.086	0.086	0.000	0.000	0.000	0.000
432	A	529	ASN	0	-0.080	-0.052	36.644	0.008	0.008	0.000	0.000	0.000	0.000
433	A	530	VAL	0	-0.017	-0.019	37.937	0.003	0.003	0.000	0.000	0.000	0.000
434	A	531	LYS	1	0.921	0.983	37.534	-0.078	-0.078	0.000	0.000	0.000	0.000
435	A	532	PHE	0	-0.049	-0.027	30.966	0.005	0.005	0.000	0.000	0.000	0.000
436	A	533	GLY	0	-0.061	-0.014	35.432	0.005	0.005	0.000	0.000	0.000	0.000
437	A	534	ARG	1	0.843	0.903	37.176	-0.066	-0.066	0.000	0.000	0.000	0.000
438	A	535	ILE	0	0.032	0.034	32.786	-0.002	-0.002	0.000	0.000	0.000	0.000
439	A	536	ASP	-1	-0.942	-0.988	36.154	0.079	0.079	0.000	0.000	0.000	0.000
440	A	537	ALA	0	-0.043	-0.008	38.353	-0.004	-0.004	0.000	0.000	0.000	0.000
441	A	538	THR	0	0.015	0.011	41.473	0.001	0.001	0.000	0.000	0.000	0.000
442	A	539	ASP	-1	-0.849	-0.947	44.364	0.056	0.056	0.000	0.000	0.000	0.000
443	A	540	GLU	-1	-0.917	-0.967	45.363	0.040	0.040	0.000	0.000	0.000	0.000
444	A	541	GLU	-1	-0.870	-0.924	44.287	0.057	0.057	0.000	0.000	0.000	0.000
445	A	542	VAL	0	0.021	-0.003	42.291	0.000	0.000	0.000	0.000	0.000	0.000
446	A	543	ILE	0	-0.018	0.003	45.263	-0.001	-0.001	0.000	0.000	0.000	0.000
447	A	544	THR	0	0.013	0.005	48.637	-0.001	-0.001	0.000	0.000	0.000	0.000
448	A	545	VAL	0	-0.023	0.007	44.964	-0.002	-0.002	0.000	0.000	0.000	0.000
449	A	546	VAL	0	-0.008	-0.008	46.094	0.000	0.000	0.000	0.000	0.000	0.000
450	A	547	GLU	-1	-0.923	-0.966	48.467	0.035	0.035	0.000	0.000	0.000	0.000
451	A	548	LYS	1	0.954	0.970	50.533	-0.043	-0.043	0.000	0.000	0.000	0.000
452	A	549	ALA	0	-0.023	0.002	48.156	-0.001	-0.001	0.000	0.000	0.000	0.000
453	A	550	GLN	0	-0.066	-0.040	50.222	-0.002	-0.002	0.000	0.000	0.000	0.000
454	A	551	LEU	0	0.015	-0.006	45.344	-0.001	-0.001	0.000	0.000	0.000	0.000
455	A	552	ALA	0	0.049	0.029	50.017	0.000	0.000	0.000	0.000	0.000	0.000
456	A	553	PRO	0	-0.004	-0.022	52.136	0.000	0.000	0.000	0.000	0.000	0.000
457	A	554	LEU	0	-0.019	0.014	45.691	-0.001	-0.001	0.000	0.000	0.000	0.000
458	A	555	ILE	0	-0.008	-0.020	47.775	-0.001	-0.001	0.000	0.000	0.000	0.000
459	A	556	LYS	1	0.899	0.959	49.628	-0.034	-0.034	0.000	0.000	0.000	0.000
460	A	557	LYS	1	0.941	0.991	50.983	-0.031	-0.031	0.000	0.000	0.000	0.000
461	A	558	LEU	0	-0.046	-0.026	45.617	-0.001	-0.001	0.000	0.000	0.000	0.000
462	A	559	PRO	0	0.020	0.023	48.016	0.000	0.000	0.000	0.000	0.000	0.000
463	A	560	GLN	0	-0.010	-0.020	43.810	0.002	0.002	0.000	0.000	0.000	0.000
464	A	561	GLY	0	0.063	0.053	45.765	0.002	0.002	0.000	0.000	0.000	0.000
465	A	562	PHE	0	0.014	0.030	44.356	0.001	0.001	0.000	0.000	0.000	0.000
466	A	563	ASP	-1	-0.849	-0.918	41.758	0.054	0.054	0.000	0.000	0.000	0.000
467	A	564	THR	0	-0.082	-0.091	41.156	0.000	0.000	0.000	0.000	0.000	0.000
468	A	565	ILE	0	-0.003	0.006	36.421	0.003	0.003	0.000	0.000	0.000	0.000
469	A	566	VAL	0	-0.008	0.012	38.271	-0.004	-0.004	0.000	0.000	0.000	0.000
470	A	567	GLY	0	0.031	-0.004	35.597	0.005	0.005	0.000	0.000	0.000	0.000
471	A	568	GLU	-1	-1.007	-1.006	30.030	0.064	0.064	0.000	0.000	0.000	0.000
472	A	569	ARG	1	0.891	0.948	30.173	-0.072	-0.072	0.000	0.000	0.000	0.000
473	A	570	GLY	0	0.016	0.008	34.713	0.001	0.001	0.000	0.000	0.000	0.000
474	A	571	LEU	0	-0.002	0.013	38.127	-0.004	-0.004	0.000	0.000	0.000	0.000
475	A	572	MET	0	-0.018	-0.019	39.940	0.003	0.003	0.000	0.000	0.000	0.000
476	A	573	ILE	0	0.010	0.018	42.055	-0.002	-0.002	0.000	0.000	0.000	0.000
477	A	574	SER	0	0.006	-0.011	44.208	0.000	0.000	0.000	0.000	0.000	0.000
478	A	575	GLY	0	0.092	0.026	44.696	0.003	0.003	0.000	0.000	0.000	0.000
479	A	576	GLY	0	0.048	0.017	45.766	0.002	0.002	0.000	0.000	0.000	0.000
480	A	577	GLU	-1	-0.864	-0.944	46.740	0.037	0.037	0.000	0.000	0.000	0.000
481	A	578	LYS	1	0.931	0.981	39.589	-0.049	-0.049	0.000	0.000	0.000	0.000
482	A	579	GLN	0	-0.014	-0.012	43.271	0.004	0.004	0.000	0.000	0.000	0.000
483	A	580	ARG	1	0.934	0.976	45.157	-0.036	-0.036	0.000	0.000	0.000	0.000
484	A	581	LEU	0	0.018	0.014	40.389	0.001	0.001	0.000	0.000	0.000	0.000
485	A	582	ALA	0	-0.015	-0.013	41.443	0.003	0.003	0.000	0.000	0.000	0.000
486	A	583	ILE	0	0.014	0.007	42.425	0.002	0.002	0.000	0.000	0.000	0.000
487	A	584	ALA	0	0.050	0.011	43.984	0.000	0.000	0.000	0.000	0.000	0.000
488	A	585	ARG	1	0.820	0.906	36.625	-0.076	-0.076	0.000	0.000	0.000	0.000
489	A	586	VAL	0	-0.029	-0.018	40.504	0.003	0.003	0.000	0.000	0.000	0.000
490	A	587	LEU	0	-0.033	-0.010	42.150	0.000	0.000	0.000	0.000	0.000	0.000
491	A	588	LEU	0	-0.040	-0.001	41.197	0.000	0.000	0.000	0.000	0.000	0.000
492	A	589	LYS	1	0.826	0.927	35.608	-0.089	-0.089	0.000	0.000	0.000	0.000
493	A	590	ASN	0	-0.021	-0.011	40.616	-0.002	-0.002	0.000	0.000	0.000	0.000
494	A	591	ALA	0	-0.033	-0.010	40.627	0.000	0.000	0.000	0.000	0.000	0.000
495	A	592	ARG	1	0.924	0.970	42.408	-0.051	-0.051	0.000	0.000	0.000	0.000
496	A	593	ILE	0	0.005	0.007	41.478	-0.003	-0.003	0.000	0.000	0.000	0.000
497	A	594	MET	0	0.000	0.004	42.711	0.004	0.004	0.000	0.000	0.000	0.000
498	A	595	PHE	0	0.032	0.006	41.280	-0.002	-0.002	0.000	0.000	0.000	0.000
499	A	596	PHE	0	0.003	-0.005	43.359	0.002	0.002	0.000	0.000	0.000	0.000
500	A	597	ASP	-1	-0.951	-0.978	40.453	0.055	0.055	0.000	0.000	0.000	0.000
501	A	598	GLU	-1	-0.761	-0.876	43.022	0.040	0.040	0.000	0.000	0.000	0.000
502	A	599	ALA	0	-0.037	-0.017	44.922	0.000	0.000	0.000	0.000	0.000	0.000
503	A	600	THR	0	-0.004	-0.013	45.935	0.000	0.000	0.000	0.000	0.000	0.000
504	A	601	SER	0	0.002	0.016	45.660	-0.003	-0.003	0.000	0.000	0.000	0.000
505	A	602	ALA	0	-0.026	-0.015	46.673	0.001	0.001	0.000	0.000	0.000	0.000
506	A	603	LEU	0	0.013	0.019	47.491	-0.001	-0.001	0.000	0.000	0.000	0.000
507	A	604	ASP	-1	-0.796	-0.856	49.584	0.028	0.028	0.000	0.000	0.000	0.000
508	A	605	THR	0	0.052	0.025	53.060	0.001	0.001	0.000	0.000	0.000	0.000
509	A	606	HIS	0	-0.005	-0.010	55.965	0.000	0.000	0.000	0.000	0.000	0.000
510	A	607	THR	0	-0.092	-0.113	50.911	0.000	0.000	0.000	0.000	0.000	0.000
511	A	608	GLU	-1	-0.834	-0.912	52.523	0.032	0.032	0.000	0.000	0.000	0.000
512	A	609	GLN	0	0.028	0.021	53.427	0.001	0.001	0.000	0.000	0.000	0.000
513	A	610	ALA	0	-0.082	-0.044	55.462	0.000	0.000	0.000	0.000	0.000	0.000
514	A	611	LEU	0	0.005	-0.005	48.961	0.001	0.001	0.000	0.000	0.000	0.000
515	A	612	LEU	0	0.036	0.006	52.650	0.001	0.001	0.000	0.000	0.000	0.000
516	A	613	ARG	1	0.931	0.970	54.157	-0.027	-0.027	0.000	0.000	0.000	0.000
517	A	614	THR	0	0.038	0.028	52.019	0.001	0.001	0.000	0.000	0.000	0.000
518	A	615	ILE	0	-0.020	0.004	49.004	0.001	0.001	0.000	0.000	0.000	0.000
519	A	616	ARG	1	0.971	0.981	52.035	-0.029	-0.029	0.000	0.000	0.000	0.000
520	A	617	ASP	-1	-0.922	-0.940	55.168	0.031	0.031	0.000	0.000	0.000	0.000
521	A	618	ASN	0	-0.097	-0.074	50.695	0.001	0.001	0.000	0.000	0.000	0.000
522	A	619	PHE	0	-0.063	-0.031	46.682	0.002	0.002	0.000	0.000	0.000	0.000
523	A	620	THR	0	0.007	-0.001	51.736	0.000	0.000	0.000	0.000	0.000	0.000
524	A	621	SER	0	0.056	0.020	54.066	0.000	0.000	0.000	0.000	0.000	0.000
525	A	622	GLY	0	0.011	0.032	53.753	0.000	0.000	0.000	0.000	0.000	0.000
526	A	623	SER	0	-0.061	-0.059	52.090	0.002	0.002	0.000	0.000	0.000	0.000
527	A	624	ARG	1	0.878	0.965	45.678	-0.049	-0.049	0.000	0.000	0.000	0.000
528	A	625	THR	0	-0.059	-0.013	46.702	-0.002	-0.002	0.000	0.000	0.000	0.000
529	A	626	SER	0	-0.018	-0.001	46.876	0.003	0.003	0.000	0.000	0.000	0.000
530	A	627	VAL	0	0.032	0.017	44.962	-0.002	-0.002	0.000	0.000	0.000	0.000
531	A	628	TYR	0	-0.004	-0.017	46.216	0.002	0.002	0.000	0.000	0.000	0.000
532	A	629	ILE	0	-0.016	-0.006	43.278	-0.002	-0.002	0.000	0.000	0.000	0.000
533	A	630	ALA	0	0.047	0.023	46.532	0.001	0.001	0.000	0.000	0.000	0.000
534	A	631	HIS	1	0.821	0.875	48.091	-0.034	-0.034	0.000	0.000	0.000	0.000
535	A	632	ARG	1	0.975	0.998	50.141	-0.029	-0.029	0.000	0.000	0.000	0.000
536	A	633	LEU	0	0.058	0.023	53.112	0.001	0.001	0.000	0.000	0.000	0.000
537	A	634	ARG	1	0.992	1.010	55.398	-0.025	-0.025	0.000	0.000	0.000	0.000
538	A	635	THR	0	-0.098	-0.038	52.964	0.000	0.000	0.000	0.000	0.000	0.000
539	A	636	ILE	0	-0.049	-0.037	51.680	0.002	0.002	0.000	0.000	0.000	0.000
540	A	637	ALA	0	0.038	0.016	54.960	0.000	0.000	0.000	0.000	0.000	0.000
541	A	638	ASP	-1	-0.928	-0.958	56.755	0.030	0.030	0.000	0.000	0.000	0.000
542	A	639	ALA	0	-0.031	-0.011	54.603	0.001	0.001	0.000	0.000	0.000	0.000
543	A	640	ASP	-1	-0.845	-0.903	55.580	0.031	0.031	0.000	0.000	0.000	0.000
544	A	641	LYS	1	0.808	0.901	52.193	-0.034	-0.034	0.000	0.000	0.000	0.000
545	A	642	ILE	0	0.030	0.034	53.665	0.002	0.002	0.000	0.000	0.000	0.000
546	A	643	ILE	0	-0.009	-0.007	49.611	-0.001	-0.001	0.000	0.000	0.000	0.000
547	A	644	VAL	0	-0.015	0.005	51.129	0.002	0.002	0.000	0.000	0.000	0.000
548	A	645	LEU	0	-0.041	-0.017	46.125	0.000	0.000	0.000	0.000	0.000	0.000
549	A	646	ASP	-1	-0.861	-0.955	50.224	0.025	0.025	0.000	0.000	0.000	0.000
550	A	647	ASN	0	-0.005	-0.003	46.923	0.001	0.001	0.000	0.000	0.000	0.000
551	A	648	GLY	0	0.096	0.051	45.501	0.000	0.000	0.000	0.000	0.000	0.000
552	A	649	ARG	1	0.898	0.935	46.155	-0.027	-0.027	0.000	0.000	0.000	0.000
553	A	650	VAL	0	0.022	0.009	48.945	0.000	0.000	0.000	0.000	0.000	0.000
554	A	651	ARG	1	0.890	0.951	51.087	-0.023	-0.023	0.000	0.000	0.000	0.000
555	A	652	GLU	-1	-0.757	-0.877	54.549	0.022	0.022	0.000	0.000	0.000	0.000
556	A	653	GLU	-1	-0.906	-0.976	53.102	0.033	0.033	0.000	0.000	0.000	0.000
557	A	654	GLY	0	0.053	0.040	56.414	-0.001	-0.001	0.000	0.000	0.000	0.000
558	A	655	LYS	1	0.954	0.979	57.927	-0.024	-0.024	0.000	0.000	0.000	0.000
559	A	656	HIS	0	0.105	0.078	59.965	0.000	0.000	0.000	0.000	0.000	0.000
560	A	657	LEU	0	0.012	-0.012	61.055	-0.001	-0.001	0.000	0.000	0.000	0.000
561	A	658	GLU	-1	-0.915	-0.950	62.314	0.023	0.023	0.000	0.000	0.000	0.000
562	A	659	LEU	0	-0.018	-0.008	57.529	-0.001	-0.001	0.000	0.000	0.000	0.000
563	A	660	LEU	0	-0.053	-0.027	62.130	0.000	0.000	0.000	0.000	0.000	0.000
564	A	661	ALA	0	-0.019	0.005	64.200	-0.001	-0.001	0.000	0.000	0.000	0.000
565	A	662	MET	0	-0.043	-0.008	61.773	-0.001	-0.001	0.000	0.000	0.000	0.000
566	A	663	PRO	0	0.007	0.008	65.631	0.000	0.000	0.000	0.000	0.000	0.000
567	A	664	GLY	0	-0.022	-0.025	65.359	0.000	0.000	0.000	0.000	0.000	0.000
568	A	665	SER	0	-0.025	0.008	61.184	0.000	0.000	0.000	0.000	0.000	0.000
569	A	666	LEU	0	-0.008	-0.019	54.531	0.000	0.000	0.000	0.000	0.000	0.000
570	A	667	TYR	0	-0.008	-0.040	56.620	0.001	0.001	0.000	0.000	0.000	0.000
571	A	668	ARG	1	0.971	0.981	58.907	-0.017	-0.017	0.000	0.000	0.000	0.000
572	A	669	GLU	-1	-0.928	-0.960	59.615	0.017	0.017	0.000	0.000	0.000	0.000
573	A	670	LEU	0	-0.039	-0.026	54.131	0.000	0.000	0.000	0.000	0.000	0.000
574	A	671	TRP	0	-0.007	-0.004	57.809	0.001	0.001	0.000	0.000	0.000	0.000
575	A	672	THR	0	-0.005	-0.016	59.988	0.000	0.000	0.000	0.000	0.000	0.000
576	A	673	ILE	0	0.011	0.026	57.020	0.000	0.000	0.000	0.000	0.000	0.000
577	A	674	GLN	0	-0.068	-0.051	53.228	0.001	0.001	0.000	0.000	0.000	0.000
578	A	675	GLU	-1	-0.902	-0.957	57.773	0.019	0.019	0.000	0.000	0.000	0.000
579	A	676	ASP	-1	-0.889	-0.937	61.077	0.016	0.016	0.000	0.000	0.000	0.000
580	A	677	LEU	0	-0.085	-0.043	54.218	0.000	0.000	0.000	0.000	0.000	0.000
581	A	678	ASP	-1	-0.904	-0.958	57.058	0.023	0.023	0.000	0.000	0.000	0.000
582	A	679	HIS	0	-0.011	0.002	59.303	0.000	0.000	0.000	0.000	0.000	0.000
583	A	680	LEU	0	0.053	0.021	59.937	0.000	0.000	0.000	0.000	0.000	0.000
584	A	681	GLU	-1	-0.991	-0.990	55.129	0.022	0.022	0.000	0.000	0.000	0.000
585	A	682	ASN	0	-0.116	-0.079	58.794	0.000	0.000	0.000	0.000	0.000	0.000
586	A	683	GLU	-1	-0.908	-0.937	61.142	0.013	0.013	0.000	0.000	0.000	0.000
587	A	684	LEU	0	-0.057	-0.034	57.477	-0.001	-0.001	0.000	0.000	0.000	0.000
588	A	685	LYS	1	0.912	0.947	57.343	-0.021	-0.021	0.000	0.000	0.000	0.000
589	A	686	ASP	-1	-0.876	-0.936	60.439	0.016	0.016	0.000	0.000	0.000	0.000
590	A	687	GLN	0	-0.019	-0.020	63.944	-0.001	-0.001	0.000	0.000	0.000	0.000
591	A	688	GLN	0	-0.066	-0.037	56.827	-0.001	-0.001	0.000	0.000	0.000	0.000
592	A	689	GLU	-1	-0.879	-0.941	61.757	0.014	0.014	0.000	0.000	0.000	0.000
593	A	690	LEU	0	-0.052	-0.026	63.443	0.000	0.000	0.000	0.000	0.000	0.000
594	A	691	TRP	0	-0.035	-0.007	61.820	-0.001	-0.001	0.000	0.000	0.000	0.000
595	A	692	SER	0	-0.049	-0.011	61.452	0.000	0.000	0.000	0.000	0.000	0.000
596	A	693	HIS	1	0.831	0.909	62.731	-0.012	-0.012	0.000	0.000	0.000	0.000
597	A	694	PRO	0	0.035	0.010	65.477	0.000	0.000	0.000	0.000	0.000	0.000
598	A	695	GLN	0	0.002	0.034	68.433	0.001	0.001	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:98:TYR)