FMO DATABASE

FMODB ID: 94N12

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	OptHSide
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	-10884447.708806
FMO2-HF: Nuclear repulsion	10650868.965222
FMO2-HF: Total energy	-233578.743584
FMO2-MP2: Total energy	-234265.416479

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.
-18.489	-6.828	8.926	-7.251	-13.338	-0.023

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 : 0.021 / q_NPA : -0.006

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	0.032	0.028	2.423	-4.054	-1.437	3.368	-2.332	-3.654	-0.013
4	A	101	PRO	0	0.027	0.023	6.114	0.421	0.421	0.000	0.000	0.000	0.000
5	A	102	LYS	1	0.850	0.913	9.224	-0.109	-0.109	0.000	0.000	0.000	0.000
6	A	103	GLY	0	0.114	0.055	10.076	-0.057	-0.057	0.000	0.000	0.000	0.000
7	A	104	ASN	0	0.040	0.038	12.355	-0.016	-0.016	0.000	0.000	0.000	0.000
8	A	105	ASN	0	0.049	0.014	15.418	0.005	0.005	0.000	0.000	0.000	0.000
9	A	106	LYS	1	0.932	0.956	15.922	-0.059	-0.059	0.000	0.000	0.000	0.000
10	A	107	VAL	0	0.131	0.066	18.954	-0.011	-0.011	0.000	0.000	0.000	0.000
11	A	108	ARG	1	0.845	0.927	13.092	-0.364	-0.364	0.000	0.000	0.000	0.000
12	A	109	ILE	0	0.081	0.029	17.211	-0.003	-0.003	0.000	0.000	0.000	0.000
13	A	110	ARG	1	0.930	0.963	17.438	-0.206	-0.206	0.000	0.000	0.000	0.000
14	A	111	VAL	0	-0.017	-0.011	14.017	-0.001	-0.001	0.000	0.000	0.000	0.000
15	A	112	LEU	0	0.019	0.015	17.332	-0.006	-0.006	0.000	0.000	0.000	0.000
16	A	113	ILE	0	0.061	0.030	19.620	-0.003	-0.003	0.000	0.000	0.000	0.000
17	A	114	ALA	0	0.001	0.013	18.347	-0.005	-0.005	0.000	0.000	0.000	0.000
18	A	115	LEU	0	0.039	0.011	16.835	-0.006	-0.006	0.000	0.000	0.000	0.000
19	A	116	GLY	0	-0.035	-0.016	19.427	-0.007	-0.007	0.000	0.000	0.000	0.000
20	A	117	LEU	0	-0.012	-0.023	23.051	-0.004	-0.004	0.000	0.000	0.000	0.000
21	A	118	LEU	0	-0.020	-0.012	18.529	-0.003	-0.003	0.000	0.000	0.000	0.000
22	A	119	ILE	0	0.024	0.015	21.653	-0.006	-0.006	0.000	0.000	0.000	0.000
23	A	120	SER	0	-0.007	-0.008	24.292	-0.003	-0.003	0.000	0.000	0.000	0.000
24	A	121	ALA	0	0.019	0.024	25.577	-0.001	-0.001	0.000	0.000	0.000	0.000
25	A	122	LYS	1	0.806	0.892	24.092	-0.018	-0.018	0.000	0.000	0.000	0.000
26	A	123	ILE	0	-0.033	-0.006	27.311	-0.003	-0.003	0.000	0.000	0.000	0.000
27	A	124	LEU	0	0.020	0.000	29.747	-0.002	-0.002	0.000	0.000	0.000	0.000
28	A	125	ASN	0	0.001	-0.003	29.426	-0.002	-0.002	0.000	0.000	0.000	0.000
29	A	126	VAL	0	0.006	0.005	29.846	-0.002	-0.002	0.000	0.000	0.000	0.000
30	A	127	GLN	0	0.010	0.005	32.636	0.000	0.000	0.000	0.000	0.000	0.000
31	A	128	VAL	0	-0.017	-0.001	34.557	-0.001	-0.001	0.000	0.000	0.000	0.000
32	A	129	PRO	0	0.005	-0.006	35.582	-0.001	-0.001	0.000	0.000	0.000	0.000
33	A	130	PHE	0	0.011	0.011	37.087	-0.001	-0.001	0.000	0.000	0.000	0.000
34	A	131	PHE	0	0.021	0.016	38.266	-0.001	-0.001	0.000	0.000	0.000	0.000
35	A	132	PHE	0	-0.013	-0.006	41.174	0.000	0.000	0.000	0.000	0.000	0.000
36	A	133	LYS	1	0.856	0.920	42.665	-0.002	-0.002	0.000	0.000	0.000	0.000
37	A	134	GLN	0	0.051	0.016	44.278	0.000	0.000	0.000	0.000	0.000	0.000
38	A	135	THR	0	-0.023	-0.009	45.752	0.000	0.000	0.000	0.000	0.000	0.000
39	A	136	ILE	0	-0.033	-0.001	46.259	0.000	0.000	0.000	0.000	0.000	0.000
40	A	137	ASP	-1	-0.767	-0.874	48.709	0.000	0.000	0.000	0.000	0.000	0.000
41	A	138	SER	0	-0.106	-0.066	49.596	0.000	0.000	0.000	0.000	0.000	0.000
42	A	139	MET	0	0.008	-0.003	52.084	0.001	0.001	0.000	0.000	0.000	0.000
43	A	140	ASN	0	-0.073	-0.005	53.613	0.000	0.000	0.000	0.000	0.000	0.000
44	A	141	ILE	0	-0.036	-0.028	55.451	0.000	0.000	0.000	0.000	0.000	0.000
45	A	142	ALA	0	-0.017	-0.003	58.462	0.000	0.000	0.000	0.000	0.000	0.000
46	A	143	TRP	0	-0.046	-0.040	56.080	0.000	0.000	0.000	0.000	0.000	0.000
47	A	144	ASP	-1	-0.858	-0.931	62.590	0.001	0.001	0.000	0.000	0.000	0.000
48	A	145	ASP	-1	-0.846	-0.899	65.440	0.003	0.003	0.000	0.000	0.000	0.000
49	A	146	PRO	0	-0.048	-0.027	64.152	0.000	0.000	0.000	0.000	0.000	0.000
50	A	147	THR	0	-0.106	-0.072	64.626	0.000	0.000	0.000	0.000	0.000	0.000
51	A	148	VAL	0	-0.028	0.011	61.123	0.000	0.000	0.000	0.000	0.000	0.000
52	A	149	ALA	0	-0.004	0.000	59.700	0.000	0.000	0.000	0.000	0.000	0.000
53	A	150	LEU	0	0.021	-0.004	52.449	0.000	0.000	0.000	0.000	0.000	0.000
54	A	151	PRO	0	0.065	0.030	54.938	0.001	0.001	0.000	0.000	0.000	0.000
55	A	152	ALA	0	0.063	0.033	53.292	0.000	0.000	0.000	0.000	0.000	0.000
56	A	153	ALA	0	-0.021	-0.013	51.526	0.001	0.001	0.000	0.000	0.000	0.000
57	A	154	ILE	0	-0.003	-0.011	49.935	0.000	0.000	0.000	0.000	0.000	0.000
58	A	155	GLY	0	0.012	-0.003	49.422	0.000	0.000	0.000	0.000	0.000	0.000
59	A	156	LEU	0	0.004	0.010	45.921	0.001	0.001	0.000	0.000	0.000	0.000
60	A	157	THR	0	0.032	0.013	44.865	0.001	0.001	0.000	0.000	0.000	0.000
61	A	158	ILE	0	0.038	0.017	44.200	0.000	0.000	0.000	0.000	0.000	0.000
62	A	159	LEU	0	-0.018	0.000	44.356	0.000	0.000	0.000	0.000	0.000	0.000
63	A	160	CYS	0	-0.058	-0.038	41.355	0.001	0.001	0.000	0.000	0.000	0.000
64	A	161	TYR	0	-0.015	0.000	39.860	0.001	0.001	0.000	0.000	0.000	0.000
65	A	162	GLY	0	0.028	0.009	39.100	0.000	0.000	0.000	0.000	0.000	0.000
66	A	163	VAL	0	-0.050	-0.026	38.076	0.001	0.001	0.000	0.000	0.000	0.000
67	A	164	ALA	0	0.034	0.007	35.421	0.001	0.001	0.000	0.000	0.000	0.000
68	A	165	ARG	1	0.968	0.999	34.258	-0.006	-0.006	0.000	0.000	0.000	0.000
69	A	166	PHE	0	-0.017	-0.018	33.924	0.001	0.001	0.000	0.000	0.000	0.000
70	A	167	GLY	0	0.017	0.004	33.437	0.002	0.002	0.000	0.000	0.000	0.000
71	A	168	SER	0	-0.031	-0.015	29.473	0.002	0.002	0.000	0.000	0.000	0.000
72	A	169	VAL	0	0.040	0.015	28.761	0.003	0.003	0.000	0.000	0.000	0.000
73	A	170	LEU	0	0.004	0.030	28.457	0.004	0.004	0.000	0.000	0.000	0.000
74	A	171	PHE	0	0.007	-0.011	27.749	0.005	0.005	0.000	0.000	0.000	0.000
75	A	172	GLY	0	0.038	0.025	24.792	0.005	0.005	0.000	0.000	0.000	0.000
76	A	173	GLU	-1	-0.878	-0.966	24.059	0.041	0.041	0.000	0.000	0.000	0.000
77	A	174	LEU	0	-0.020	-0.015	25.148	0.008	0.008	0.000	0.000	0.000	0.000
78	A	175	ARG	1	0.855	0.944	20.002	-0.038	-0.038	0.000	0.000	0.000	0.000
79	A	176	ASN	0	-0.055	-0.016	20.273	0.018	0.018	0.000	0.000	0.000	0.000
80	A	177	ALA	0	0.057	0.026	20.421	0.017	0.017	0.000	0.000	0.000	0.000
81	A	178	VAL	0	-0.036	-0.014	20.806	0.015	0.015	0.000	0.000	0.000	0.000
82	A	179	PHE	0	0.020	-0.008	12.418	0.023	0.023	0.000	0.000	0.000	0.000
83	A	180	ALA	0	0.035	0.025	16.477	0.033	0.033	0.000	0.000	0.000	0.000
84	A	181	LYS	1	0.978	0.988	17.593	-0.090	-0.090	0.000	0.000	0.000	0.000
85	A	182	VAL	0	-0.090	-0.043	12.928	0.025	0.025	0.000	0.000	0.000	0.000
86	A	183	ALA	0	0.017	0.013	12.645	0.067	0.067	0.000	0.000	0.000	0.000
87	A	184	GLN	0	0.071	0.023	13.148	0.091	0.091	0.000	0.000	0.000	0.000
88	A	185	ASN	0	-0.067	-0.013	15.116	0.058	0.058	0.000	0.000	0.000	0.000
89	A	186	ALA	0	0.021	0.006	9.632	0.042	0.042	0.000	0.000	0.000	0.000
90	A	187	ILE	0	0.056	0.027	10.877	0.175	0.175	0.000	0.000	0.000	0.000
91	A	188	ARG	1	0.949	0.993	12.346	-0.338	-0.338	0.000	0.000	0.000	0.000
92	A	189	THR	0	-0.053	-0.037	12.239	-0.061	-0.061	0.000	0.000	0.000	0.000
93	A	190	VAL	0	0.016	0.010	7.995	0.041	0.041	0.000	0.000	0.000	0.000
94	A	191	SER	0	0.032	-0.007	11.152	0.001	0.001	0.000	0.000	0.000	0.000
95	A	192	LEU	0	-0.018	0.011	14.085	-0.057	-0.057	0.000	0.000	0.000	0.000
96	A	193	GLN	0	0.034	0.014	11.548	0.147	0.147	0.000	0.000	0.000	0.000
97	A	194	THR	0	0.006	-0.003	11.375	0.067	0.067	0.000	0.000	0.000	0.000
98	A	195	PHE	0	0.027	0.018	13.807	-0.067	-0.067	0.000	0.000	0.000	0.000
99	A	196	GLN	0	0.020	-0.013	17.142	0.004	0.004	0.000	0.000	0.000	0.000
100	A	197	HIS	0	-0.054	-0.026	14.059	0.022	0.022	0.000	0.000	0.000	0.000
101	A	198	LEU	0	-0.001	-0.010	16.259	-0.042	-0.042	0.000	0.000	0.000	0.000
102	A	199	MET	0	-0.027	-0.003	18.225	-0.048	-0.048	0.000	0.000	0.000	0.000
103	A	200	LYS	1	0.956	0.992	18.454	-0.330	-0.330	0.000	0.000	0.000	0.000
104	A	201	LEU	0	-0.058	-0.016	16.513	-0.012	-0.012	0.000	0.000	0.000	0.000
105	A	202	ASP	-1	-0.834	-0.923	20.701	0.085	0.085	0.000	0.000	0.000	0.000
106	A	203	LEU	0	0.056	0.016	23.704	-0.002	-0.002	0.000	0.000	0.000	0.000
107	A	204	GLY	0	0.009	0.004	26.206	-0.009	-0.009	0.000	0.000	0.000	0.000
108	A	205	TRP	0	-0.008	-0.003	16.167	-0.010	-0.010	0.000	0.000	0.000	0.000
109	A	206	HIS	0	-0.050	-0.036	21.427	-0.029	-0.029	0.000	0.000	0.000	0.000
110	A	207	LEU	0	-0.034	-0.003	23.549	-0.011	-0.011	0.000	0.000	0.000	0.000
111	A	208	SER	0	-0.085	-0.027	21.909	-0.014	-0.014	0.000	0.000	0.000	0.000
112	A	209	ARG	1	0.825	0.902	14.387	-0.031	-0.031	0.000	0.000	0.000	0.000
113	A	210	GLN	0	0.093	0.039	19.409	0.012	0.012	0.000	0.000	0.000	0.000
114	A	211	THR	0	0.085	0.036	20.077	-0.007	-0.007	0.000	0.000	0.000	0.000
115	A	212	GLY	0	0.080	0.046	20.450	0.009	0.009	0.000	0.000	0.000	0.000
116	A	213	GLY	0	-0.050	-0.031	17.297	-0.013	-0.013	0.000	0.000	0.000	0.000
117	A	214	LEU	0	0.032	0.009	15.629	-0.024	-0.024	0.000	0.000	0.000	0.000
118	A	215	THR	0	0.008	0.008	16.555	0.035	0.035	0.000	0.000	0.000	0.000
119	A	216	ARG	1	0.917	0.949	15.213	0.214	0.214	0.000	0.000	0.000	0.000
120	A	217	ALA	0	0.019	0.020	12.355	-0.027	-0.027	0.000	0.000	0.000	0.000
121	A	218	MET	0	-0.022	-0.022	12.143	0.035	0.035	0.000	0.000	0.000	0.000
122	A	219	ASP	-1	-0.830	-0.882	14.095	0.089	0.089	0.000	0.000	0.000	0.000
123	A	220	ARG	1	0.846	0.877	12.270	0.480	0.480	0.000	0.000	0.000	0.000
124	A	221	GLY	0	0.061	0.046	9.439	-0.144	-0.144	0.000	0.000	0.000	0.000
125	A	222	THR	0	-0.073	-0.051	9.237	0.115	0.115	0.000	0.000	0.000	0.000
126	A	223	LYS	1	0.875	0.930	11.275	-0.053	-0.053	0.000	0.000	0.000	0.000
127	A	224	GLY	0	0.024	0.027	8.799	-0.045	-0.045	0.000	0.000	0.000	0.000
128	A	225	ILE	0	0.028	-0.009	6.677	-0.081	-0.081	0.000	0.000	0.000	0.000
129	A	226	SER	0	-0.063	-0.034	8.765	0.030	0.030	0.000	0.000	0.000	0.000
130	A	227	GLN	0	0.071	0.036	10.617	0.035	0.035	0.000	0.000	0.000	0.000
131	A	228	VAL	0	0.002	0.003	5.553	-0.011	-0.011	0.000	0.000	0.000	0.000
132	A	229	LEU	0	-0.021	-0.007	8.301	0.069	0.069	0.000	0.000	0.000	0.000
133	A	230	THR	0	0.002	-0.007	10.629	-0.003	-0.003	0.000	0.000	0.000	0.000
134	A	231	ALA	0	0.021	0.027	11.527	-0.008	-0.008	0.000	0.000	0.000	0.000
135	A	232	MET	0	0.008	0.002	8.878	-0.014	-0.014	0.000	0.000	0.000	0.000
136	A	233	VAL	0	0.010	-0.007	12.705	-0.010	-0.010	0.000	0.000	0.000	0.000
137	A	234	PHE	0	-0.026	-0.019	15.331	-0.004	-0.004	0.000	0.000	0.000	0.000
138	A	235	HIS	0	-0.017	-0.016	16.641	-0.016	-0.016	0.000	0.000	0.000	0.000
139	A	236	ILE	0	0.024	0.011	13.533	-0.002	-0.002	0.000	0.000	0.000	0.000
140	A	237	ILE	0	0.038	0.032	13.410	-0.003	-0.003	0.000	0.000	0.000	0.000
141	A	238	PRO	0	-0.015	-0.005	17.450	-0.006	-0.006	0.000	0.000	0.000	0.000
142	A	239	ILE	0	0.026	0.018	19.932	-0.003	-0.003	0.000	0.000	0.000	0.000
143	A	240	SER	0	-0.013	-0.019	18.520	-0.004	-0.004	0.000	0.000	0.000	0.000
144	A	241	PHE	0	-0.036	-0.020	20.846	-0.002	-0.002	0.000	0.000	0.000	0.000
145	A	242	GLU	-1	-0.749	-0.849	22.668	0.007	0.007	0.000	0.000	0.000	0.000
146	A	243	ILE	0	0.045	0.033	24.141	-0.003	-0.003	0.000	0.000	0.000	0.000
147	A	244	SER	0	0.000	0.001	23.326	-0.002	-0.002	0.000	0.000	0.000	0.000
148	A	245	VAL	0	-0.015	-0.010	26.024	-0.002	-0.002	0.000	0.000	0.000	0.000
149	A	246	VAL	0	0.010	0.007	28.535	-0.001	-0.001	0.000	0.000	0.000	0.000
150	A	247	CYS	0	-0.027	-0.019	28.632	-0.002	-0.002	0.000	0.000	0.000	0.000
151	A	248	GLY	0	0.010	0.024	30.054	-0.001	-0.001	0.000	0.000	0.000	0.000
152	A	249	ILE	0	-0.007	-0.025	31.493	-0.001	-0.001	0.000	0.000	0.000	0.000
153	A	250	LEU	0	-0.016	-0.002	33.361	-0.001	-0.001	0.000	0.000	0.000	0.000
154	A	251	THR	0	-0.014	-0.027	33.204	-0.001	-0.001	0.000	0.000	0.000	0.000
155	A	252	TYR	0	-0.064	-0.029	35.807	-0.001	-0.001	0.000	0.000	0.000	0.000
156	A	253	GLN	0	-0.032	-0.019	37.761	0.000	0.000	0.000	0.000	0.000	0.000
157	A	254	PHE	0	0.024	0.018	38.626	0.000	0.000	0.000	0.000	0.000	0.000
158	A	255	GLY	0	0.066	0.053	39.227	-0.001	-0.001	0.000	0.000	0.000	0.000
159	A	256	ALA	0	-0.015	-0.037	36.088	0.000	0.000	0.000	0.000	0.000	0.000
160	A	257	SER	0	0.007	0.014	36.815	-0.001	-0.001	0.000	0.000	0.000	0.000
161	A	258	PHE	0	0.061	0.019	37.523	-0.001	-0.001	0.000	0.000	0.000	0.000
162	A	259	ALA	0	0.006	0.011	32.900	-0.001	-0.001	0.000	0.000	0.000	0.000
163	A	260	ALA	0	0.014	0.002	32.567	0.000	0.000	0.000	0.000	0.000	0.000
164	A	261	ILE	0	0.048	0.028	33.077	-0.002	-0.002	0.000	0.000	0.000	0.000
165	A	262	THR	0	0.042	0.037	30.456	-0.002	-0.002	0.000	0.000	0.000	0.000
166	A	263	PHE	0	0.032	0.003	24.736	-0.002	-0.002	0.000	0.000	0.000	0.000
167	A	264	SER	0	-0.025	-0.019	28.366	-0.002	-0.002	0.000	0.000	0.000	0.000
168	A	265	THR	0	-0.031	-0.029	29.695	-0.004	-0.004	0.000	0.000	0.000	0.000
169	A	266	MET	0	-0.024	-0.002	25.715	-0.004	-0.004	0.000	0.000	0.000	0.000
170	A	267	LEU	0	0.013	0.023	23.690	-0.006	-0.006	0.000	0.000	0.000	0.000
171	A	268	LEU	0	0.029	0.007	25.705	-0.006	-0.006	0.000	0.000	0.000	0.000
172	A	269	TYR	0	0.074	0.028	25.264	-0.005	-0.005	0.000	0.000	0.000	0.000
173	A	270	SER	0	-0.064	-0.032	21.740	-0.006	-0.006	0.000	0.000	0.000	0.000
174	A	271	ILE	0	-0.088	-0.043	22.463	-0.013	-0.013	0.000	0.000	0.000	0.000
175	A	272	PHE	0	0.011	0.024	23.974	-0.005	-0.005	0.000	0.000	0.000	0.000
176	A	273	THR	0	0.053	0.033	22.533	-0.007	-0.007	0.000	0.000	0.000	0.000
177	A	274	ILE	0	-0.017	-0.007	18.080	-0.013	-0.013	0.000	0.000	0.000	0.000
178	A	275	LYS	1	0.948	0.970	21.335	0.060	0.060	0.000	0.000	0.000	0.000
179	A	276	THR	0	0.043	0.025	23.366	-0.003	-0.003	0.000	0.000	0.000	0.000
180	A	277	THR	0	-0.045	-0.035	20.339	-0.006	-0.006	0.000	0.000	0.000	0.000
181	A	278	ALA	0	-0.069	-0.037	19.734	-0.014	-0.014	0.000	0.000	0.000	0.000
182	A	279	TRP	0	0.024	0.019	21.188	-0.010	-0.010	0.000	0.000	0.000	0.000
183	A	280	ARG	1	0.945	0.977	24.310	0.089	0.089	0.000	0.000	0.000	0.000
184	A	281	THR	0	-0.024	-0.018	19.572	0.001	0.001	0.000	0.000	0.000	0.000
185	A	282	HIS	0	-0.051	-0.034	20.210	-0.020	-0.020	0.000	0.000	0.000	0.000
186	A	283	PHE	0	0.080	0.041	24.226	0.009	0.009	0.000	0.000	0.000	0.000
187	A	284	ARG	1	0.960	0.986	20.959	0.147	0.147	0.000	0.000	0.000	0.000
188	A	285	ARG	1	0.856	0.934	19.706	0.208	0.208	0.000	0.000	0.000	0.000
189	A	286	ASP	-1	-0.821	-0.905	24.516	-0.125	-0.125	0.000	0.000	0.000	0.000
190	A	287	ALA	0	0.012	0.020	28.047	0.007	0.007	0.000	0.000	0.000	0.000
191	A	288	ASN	0	0.021	-0.002	24.284	0.005	0.005	0.000	0.000	0.000	0.000
192	A	289	LYS	1	0.851	0.927	25.866	0.131	0.131	0.000	0.000	0.000	0.000
193	A	290	ALA	0	0.006	0.003	29.033	0.004	0.004	0.000	0.000	0.000	0.000
194	A	291	ASP	-1	-0.898	-0.941	30.814	-0.060	-0.060	0.000	0.000	0.000	0.000
195	A	292	ASN	0	-0.022	-0.026	27.742	0.006	0.006	0.000	0.000	0.000	0.000
196	A	293	LYS	1	0.910	0.965	31.570	0.071	0.071	0.000	0.000	0.000	0.000
197	A	294	ALA	0	0.040	0.001	34.186	0.004	0.004	0.000	0.000	0.000	0.000
198	A	295	ALA	0	-0.006	0.004	33.398	0.004	0.004	0.000	0.000	0.000	0.000
199	A	296	SER	0	-0.027	-0.007	34.578	0.003	0.003	0.000	0.000	0.000	0.000
200	A	297	VAL	0	0.043	0.029	36.251	0.004	0.004	0.000	0.000	0.000	0.000
201	A	298	ALA	0	0.002	0.016	38.869	0.003	0.003	0.000	0.000	0.000	0.000
202	A	299	LEU	0	0.028	0.008	35.754	0.003	0.003	0.000	0.000	0.000	0.000
203	A	300	ASP	-1	-0.902	-0.956	38.851	-0.039	-0.039	0.000	0.000	0.000	0.000
204	A	301	SER	0	-0.076	-0.062	41.073	0.003	0.003	0.000	0.000	0.000	0.000
205	A	302	LEU	0	-0.051	-0.029	42.011	0.002	0.002	0.000	0.000	0.000	0.000
206	A	303	ILE	0	-0.033	-0.002	39.021	0.002	0.002	0.000	0.000	0.000	0.000
207	A	304	ASN	0	-0.049	-0.020	42.056	0.003	0.003	0.000	0.000	0.000	0.000
208	A	305	PHE	0	0.028	0.005	45.771	0.000	0.000	0.000	0.000	0.000	0.000
209	A	306	GLU	-1	-0.839	-0.904	48.341	-0.013	-0.013	0.000	0.000	0.000	0.000
210	A	307	ALA	0	0.043	0.022	47.985	0.000	0.000	0.000	0.000	0.000	0.000
211	A	308	VAL	0	-0.084	-0.055	47.041	-0.001	-0.001	0.000	0.000	0.000	0.000
212	A	309	LYS	1	0.844	0.913	50.165	0.017	0.017	0.000	0.000	0.000	0.000
213	A	310	TYR	0	-0.096	-0.063	52.647	0.001	0.001	0.000	0.000	0.000	0.000
214	A	311	PHE	0	-0.072	-0.022	51.912	0.000	0.000	0.000	0.000	0.000	0.000
215	A	312	ASN	0	0.037	0.015	53.869	0.000	0.000	0.000	0.000	0.000	0.000
216	A	313	ASN	0	-0.003	-0.015	49.874	-0.001	-0.001	0.000	0.000	0.000	0.000
217	A	314	GLU	-1	-0.759	-0.851	50.191	-0.017	-0.017	0.000	0.000	0.000	0.000
218	A	315	LYS	1	0.985	0.970	49.753	0.019	0.019	0.000	0.000	0.000	0.000
219	A	316	TYR	0	0.011	0.028	46.029	-0.002	-0.002	0.000	0.000	0.000	0.000
220	A	317	LEU	0	0.053	0.004	44.386	-0.002	-0.002	0.000	0.000	0.000	0.000
221	A	318	ALA	0	-0.002	0.019	45.140	-0.002	-0.002	0.000	0.000	0.000	0.000
222	A	319	ASP	-1	-0.943	-0.980	45.799	-0.032	-0.032	0.000	0.000	0.000	0.000
223	A	320	LYS	1	0.961	0.987	41.413	0.038	0.038	0.000	0.000	0.000	0.000
224	A	321	TYR	0	-0.007	-0.002	38.966	-0.003	-0.003	0.000	0.000	0.000	0.000
225	A	322	ASN	0	0.053	0.013	41.253	-0.003	-0.003	0.000	0.000	0.000	0.000
226	A	323	GLY	0	0.062	0.042	42.011	-0.001	-0.001	0.000	0.000	0.000	0.000
227	A	324	SER	0	-0.053	-0.023	37.128	-0.004	-0.004	0.000	0.000	0.000	0.000
228	A	325	LEU	0	-0.012	0.000	37.344	-0.004	-0.004	0.000	0.000	0.000	0.000
229	A	326	MET	0	-0.051	-0.028	38.969	-0.001	-0.001	0.000	0.000	0.000	0.000
230	A	327	ASN	0	-0.015	-0.018	36.127	0.000	0.000	0.000	0.000	0.000	0.000
231	A	328	TYR	0	0.022	0.022	32.023	-0.003	-0.003	0.000	0.000	0.000	0.000
232	A	329	ARG	1	0.958	0.981	35.002	0.039	0.039	0.000	0.000	0.000	0.000
233	A	330	ASP	-1	-0.855	-0.925	36.864	-0.050	-0.050	0.000	0.000	0.000	0.000
234	A	331	SER	0	-0.003	0.003	31.382	-0.003	-0.003	0.000	0.000	0.000	0.000
235	A	332	GLN	0	-0.005	-0.004	31.205	-0.009	-0.009	0.000	0.000	0.000	0.000
236	A	333	ILE	0	0.003	-0.004	33.664	0.001	0.001	0.000	0.000	0.000	0.000
237	A	334	LYS	1	0.862	0.932	32.849	0.060	0.060	0.000	0.000	0.000	0.000
238	A	335	VAL	0	-0.007	0.021	28.729	-0.007	-0.007	0.000	0.000	0.000	0.000
239	A	336	SER	0	0.048	0.011	31.109	0.000	0.000	0.000	0.000	0.000	0.000
240	A	337	GLN	0	0.019	0.009	33.503	0.000	0.000	0.000	0.000	0.000	0.000
241	A	338	SER	0	0.004	-0.019	29.908	0.000	0.000	0.000	0.000	0.000	0.000
242	A	339	LEU	0	-0.063	-0.024	28.557	-0.003	-0.003	0.000	0.000	0.000	0.000
243	A	340	ALA	0	0.038	0.045	30.772	0.002	0.002	0.000	0.000	0.000	0.000
244	A	341	PHE	0	0.053	0.026	30.613	0.002	0.002	0.000	0.000	0.000	0.000
245	A	342	LEU	0	-0.014	0.001	25.545	-0.002	-0.002	0.000	0.000	0.000	0.000
246	A	343	ASN	0	0.035	-0.017	29.901	-0.001	-0.001	0.000	0.000	0.000	0.000
247	A	344	SER	0	-0.055	-0.031	31.549	0.005	0.005	0.000	0.000	0.000	0.000
248	A	345	GLY	0	-0.005	-0.003	32.360	0.003	0.003	0.000	0.000	0.000	0.000
249	A	346	GLN	0	-0.021	-0.033	25.868	0.003	0.003	0.000	0.000	0.000	0.000
250	A	347	ASN	0	0.029	0.016	30.944	0.004	0.004	0.000	0.000	0.000	0.000
251	A	348	LEU	0	0.017	0.033	34.115	0.003	0.003	0.000	0.000	0.000	0.000
252	A	349	ILE	0	0.007	0.004	29.830	0.002	0.002	0.000	0.000	0.000	0.000
253	A	350	PHE	0	0.021	0.005	29.113	0.002	0.002	0.000	0.000	0.000	0.000
254	A	351	THR	0	0.001	-0.006	34.138	0.002	0.002	0.000	0.000	0.000	0.000
255	A	352	THR	0	-0.025	-0.006	36.897	0.002	0.002	0.000	0.000	0.000	0.000
256	A	353	ALA	0	0.013	0.026	34.834	0.002	0.002	0.000	0.000	0.000	0.000
257	A	354	LEU	0	-0.019	-0.027	35.887	0.002	0.002	0.000	0.000	0.000	0.000
258	A	355	THR	0	-0.023	-0.015	38.805	0.001	0.001	0.000	0.000	0.000	0.000
259	A	356	ALA	0	-0.017	-0.027	40.058	0.001	0.001	0.000	0.000	0.000	0.000
260	A	357	MET	0	0.006	0.008	35.782	0.001	0.001	0.000	0.000	0.000	0.000
261	A	358	MET	0	0.036	0.035	41.252	0.001	0.001	0.000	0.000	0.000	0.000
262	A	359	TYR	0	0.030	0.015	43.961	0.001	0.001	0.000	0.000	0.000	0.000
263	A	360	MET	0	-0.020	-0.010	40.098	0.000	0.000	0.000	0.000	0.000	0.000
264	A	361	GLY	0	0.030	0.015	44.364	0.001	0.001	0.000	0.000	0.000	0.000
265	A	362	CYS	0	-0.047	-0.031	45.221	0.001	0.001	0.000	0.000	0.000	0.000
266	A	363	THR	0	-0.061	-0.027	47.397	0.000	0.000	0.000	0.000	0.000	0.000
267	A	364	GLY	0	0.005	-0.001	47.785	0.000	0.000	0.000	0.000	0.000	0.000
268	A	365	VAL	0	0.010	0.017	48.812	0.001	0.001	0.000	0.000	0.000	0.000
269	A	366	ILE	0	-0.028	-0.010	51.070	0.000	0.000	0.000	0.000	0.000	0.000
270	A	367	GLY	0	-0.052	-0.024	52.338	0.000	0.000	0.000	0.000	0.000	0.000
271	A	368	GLY	0	-0.003	0.000	52.867	0.000	0.000	0.000	0.000	0.000	0.000
272	A	369	ASN	0	-0.063	-0.027	47.657	0.001	0.001	0.000	0.000	0.000	0.000
273	A	370	LEU	0	-0.051	-0.015	44.127	0.000	0.000	0.000	0.000	0.000	0.000
274	A	371	THR	0	-0.023	-0.035	47.006	0.000	0.000	0.000	0.000	0.000	0.000
275	A	372	VAL	0	0.068	0.016	48.120	-0.001	-0.001	0.000	0.000	0.000	0.000
276	A	373	GLY	0	0.036	0.016	46.491	0.000	0.000	0.000	0.000	0.000	0.000
277	A	374	ASP	-1	-0.774	-0.896	43.541	0.000	0.000	0.000	0.000	0.000	0.000
278	A	375	LEU	0	0.000	0.009	43.068	-0.001	-0.001	0.000	0.000	0.000	0.000
279	A	376	VAL	0	-0.008	-0.008	42.314	-0.001	-0.001	0.000	0.000	0.000	0.000
280	A	377	LEU	0	-0.065	-0.016	38.121	0.000	0.000	0.000	0.000	0.000	0.000
281	A	378	ILE	0	0.005	0.000	38.226	0.000	0.000	0.000	0.000	0.000	0.000
282	A	379	ASN	0	-0.003	0.011	37.650	-0.002	-0.002	0.000	0.000	0.000	0.000
283	A	380	GLN	0	-0.019	-0.023	37.020	-0.001	-0.001	0.000	0.000	0.000	0.000
284	A	381	LEU	0	-0.003	0.010	33.664	0.001	0.001	0.000	0.000	0.000	0.000
285	A	382	VAL	0	0.033	0.010	32.708	0.001	0.001	0.000	0.000	0.000	0.000
286	A	383	PHE	0	0.020	0.012	32.083	-0.001	-0.001	0.000	0.000	0.000	0.000
287	A	384	GLN	0	-0.038	-0.026	30.947	-0.002	-0.002	0.000	0.000	0.000	0.000
288	A	385	LEU	0	-0.038	-0.018	27.306	0.002	0.002	0.000	0.000	0.000	0.000
289	A	386	SER	0	-0.020	-0.011	27.402	-0.003	-0.003	0.000	0.000	0.000	0.000
290	A	387	VAL	0	0.010	0.001	27.918	-0.004	-0.004	0.000	0.000	0.000	0.000
291	A	388	PRO	0	-0.037	-0.033	23.634	-0.003	-0.003	0.000	0.000	0.000	0.000
292	A	389	LEU	0	-0.010	-0.004	22.847	-0.002	-0.002	0.000	0.000	0.000	0.000
293	A	390	ASN	0	-0.020	0.000	23.661	-0.012	-0.012	0.000	0.000	0.000	0.000
294	A	391	PHE	0	-0.023	0.008	21.059	-0.009	-0.009	0.000	0.000	0.000	0.000
295	A	392	LEU	0	0.016	-0.001	16.364	-0.019	-0.019	0.000	0.000	0.000	0.000
296	A	393	GLY	0	0.037	0.013	19.563	0.005	0.005	0.000	0.000	0.000	0.000
297	A	394	SER	0	-0.038	-0.032	19.595	-0.017	-0.017	0.000	0.000	0.000	0.000
298	A	395	VAL	0	0.001	0.005	13.430	-0.030	-0.030	0.000	0.000	0.000	0.000
299	A	396	TYR	0	0.074	0.035	13.793	-0.037	-0.037	0.000	0.000	0.000	0.000
300	A	397	ARG	1	0.893	0.934	12.457	0.159	0.159	0.000	0.000	0.000	0.000
301	A	398	ASP	-1	-0.821	-0.896	12.092	-0.399	-0.399	0.000	0.000	0.000	0.000
302	A	399	LEU	0	0.017	0.015	8.875	-0.112	-0.112	0.000	0.000	0.000	0.000
303	A	400	LYS	1	0.944	0.980	7.815	0.059	0.059	0.000	0.000	0.000	0.000
304	A	401	GLN	0	-0.051	-0.035	7.709	-0.341	-0.341	0.000	0.000	0.000	0.000
305	A	402	SER	0	-0.040	-0.051	7.947	-0.245	-0.245	0.000	0.000	0.000	0.000
306	A	403	LEU	0	-0.030	-0.008	2.617	-1.009	0.058	0.485	-0.368	-1.184	0.002
307	A	404	ILE	0	0.051	0.030	3.153	-5.995	-4.321	0.077	-0.806	-0.945	-0.007
308	A	405	ASP	-1	-0.802	-0.868	4.849	-0.436	-0.414	-0.001	-0.001	-0.020	0.000
309	A	406	MET	0	-0.029	-0.002	2.407	0.043	1.049	0.823	-0.322	-1.507	0.000
310	A	407	GLU	-1	-0.926	-0.959	2.134	-5.808	-2.887	1.437	-1.511	-2.847	-0.002
311	A	408	THR	0	-0.045	-0.034	4.073	1.829	1.998	0.001	-0.042	-0.128	0.000
312	A	409	LEU	0	-0.026	-0.002	7.484	0.393	0.393	0.000	0.000	0.000	0.000
313	A	410	PHE	0	-0.011	-0.013	2.213	-1.331	0.854	2.736	-1.869	-3.053	-0.003
314	A	411	LYN	0	0.042	0.039	6.982	-0.062	-0.062	0.000	0.000	0.000	0.000
315	A	412	LEU	0	-0.033	-0.019	9.290	-0.085	-0.085	0.000	0.000	0.000	0.000
316	A	413	ARG	1	0.929	0.959	9.422	-1.235	-1.235	0.000	0.000	0.000	0.000
317	A	414	LYS	1	0.947	0.989	9.525	-0.090	-0.090	0.000	0.000	0.000	0.000
318	A	415	ASN	0	-0.073	-0.023	10.922	-0.170	-0.170	0.000	0.000	0.000	0.000
319	A	416	GLU	-1	-0.791	-0.866	14.639	0.163	0.163	0.000	0.000	0.000	0.000
320	A	417	VAL	0	-0.019	-0.025	16.949	-0.017	-0.017	0.000	0.000	0.000	0.000
321	A	418	LYS	1	0.872	0.924	20.230	-0.097	-0.097	0.000	0.000	0.000	0.000
322	A	419	ILE	0	0.027	0.025	23.357	-0.010	-0.010	0.000	0.000	0.000	0.000
323	A	420	LYS	1	0.914	0.964	20.810	-0.160	-0.160	0.000	0.000	0.000	0.000
324	A	421	ASN	0	0.007	0.009	25.892	-0.005	-0.005	0.000	0.000	0.000	0.000
325	A	422	ALA	0	0.029	0.009	27.719	0.006	0.006	0.000	0.000	0.000	0.000
326	A	423	GLU	-1	-0.866	-0.939	29.181	0.065	0.065	0.000	0.000	0.000	0.000
327	A	424	ARG	1	0.848	0.918	30.216	-0.057	-0.057	0.000	0.000	0.000	0.000
328	A	425	PRO	0	0.002	0.026	30.089	-0.004	-0.004	0.000	0.000	0.000	0.000
329	A	426	LEU	0	0.006	-0.008	33.145	0.000	0.000	0.000	0.000	0.000	0.000
330	A	427	MET	0	-0.018	-0.021	35.114	0.005	0.005	0.000	0.000	0.000	0.000
331	A	428	LEU	0	0.016	-0.027	37.372	-0.001	-0.001	0.000	0.000	0.000	0.000
332	A	429	PRO	0	0.039	0.069	40.989	0.001	0.001	0.000	0.000	0.000	0.000
333	A	430	GLU	-1	-0.896	-0.941	43.241	0.049	0.049	0.000	0.000	0.000	0.000
334	A	431	ASN	0	-0.050	-0.026	44.653	0.001	0.001	0.000	0.000	0.000	0.000
335	A	432	VAL	0	-0.009	0.000	46.971	-0.002	-0.002	0.000	0.000	0.000	0.000
336	A	433	PRO	0	-0.035	-0.017	47.586	0.002	0.002	0.000	0.000	0.000	0.000
337	A	434	TYR	0	-0.012	-0.029	42.904	0.000	0.000	0.000	0.000	0.000	0.000
338	A	435	ASP	-1	-0.904	-0.951	46.509	0.030	0.030	0.000	0.000	0.000	0.000
339	A	436	ILE	0	0.021	-0.008	42.358	0.002	0.002	0.000	0.000	0.000	0.000
340	A	437	THR	0	0.012	0.012	44.382	-0.003	-0.003	0.000	0.000	0.000	0.000
341	A	438	PHE	0	-0.031	-0.019	41.009	0.002	0.002	0.000	0.000	0.000	0.000
342	A	439	GLU	-1	-0.740	-0.846	43.718	0.024	0.024	0.000	0.000	0.000	0.000
343	A	440	ASN	0	0.003	-0.030	43.677	0.001	0.001	0.000	0.000	0.000	0.000
344	A	441	VAL	0	-0.014	0.005	39.690	0.000	0.000	0.000	0.000	0.000	0.000
345	A	442	THR	0	-0.067	-0.031	40.209	-0.003	-0.003	0.000	0.000	0.000	0.000
346	A	443	PHE	0	0.019	-0.002	33.069	0.002	0.002	0.000	0.000	0.000	0.000
347	A	444	GLY	0	0.037	0.029	35.980	-0.003	-0.003	0.000	0.000	0.000	0.000
348	A	445	TYR	0	0.018	0.022	31.685	0.005	0.005	0.000	0.000	0.000	0.000
349	A	446	HIS	0	-0.019	-0.016	30.225	0.000	0.000	0.000	0.000	0.000	0.000
350	A	447	PRO	0	0.038	0.011	31.401	0.001	0.001	0.000	0.000	0.000	0.000
351	A	448	ASP	-1	-0.820	-0.882	34.356	-0.008	-0.008	0.000	0.000	0.000	0.000
352	A	449	ARG	1	0.838	0.914	34.154	0.009	0.009	0.000	0.000	0.000	0.000
353	A	450	LYS	1	0.876	0.922	37.466	-0.006	-0.006	0.000	0.000	0.000	0.000
354	A	451	ILE	0	-0.060	-0.050	37.852	-0.001	-0.001	0.000	0.000	0.000	0.000
355	A	452	LEU	0	-0.001	0.012	40.476	-0.001	-0.001	0.000	0.000	0.000	0.000
356	A	453	LYS	1	0.849	0.919	41.817	-0.006	-0.006	0.000	0.000	0.000	0.000
357	A	454	ASN	0	-0.023	-0.019	43.616	-0.001	-0.001	0.000	0.000	0.000	0.000
358	A	455	ALA	0	0.024	0.029	44.633	0.000	0.000	0.000	0.000	0.000	0.000
359	A	456	SER	0	0.026	0.007	45.640	0.002	0.002	0.000	0.000	0.000	0.000
360	A	457	PHE	0	-0.012	0.011	44.545	-0.001	-0.001	0.000	0.000	0.000	0.000
361	A	458	THR	0	0.019	0.005	48.063	0.001	0.001	0.000	0.000	0.000	0.000
362	A	459	ILE	0	-0.005	-0.011	45.029	-0.001	-0.001	0.000	0.000	0.000	0.000
363	A	460	PRO	0	0.042	0.022	48.639	0.002	0.002	0.000	0.000	0.000	0.000
364	A	461	ALA	0	0.060	0.024	49.924	0.001	0.001	0.000	0.000	0.000	0.000
365	A	462	GLY	0	-0.079	-0.037	50.533	-0.001	-0.001	0.000	0.000	0.000	0.000
366	A	463	TRP	0	-0.014	-0.006	52.256	-0.001	-0.001	0.000	0.000	0.000	0.000
367	A	464	LYS	1	0.823	0.913	51.201	-0.019	-0.019	0.000	0.000	0.000	0.000
368	A	465	THR	0	0.008	-0.010	49.590	-0.002	-0.002	0.000	0.000	0.000	0.000
369	A	466	ALA	0	0.002	0.000	49.810	0.001	0.001	0.000	0.000	0.000	0.000
370	A	467	ILE	0	-0.024	-0.012	46.180	0.000	0.000	0.000	0.000	0.000	0.000
371	A	468	VAL	0	0.028	0.006	48.415	0.000	0.000	0.000	0.000	0.000	0.000
372	A	469	GLY	0	0.101	0.040	49.929	0.000	0.000	0.000	0.000	0.000	0.000
373	A	470	SER	0	0.039	0.049	49.392	0.001	0.001	0.000	0.000	0.000	0.000
374	A	471	SER	0	0.023	0.003	45.628	0.002	0.002	0.000	0.000	0.000	0.000
375	A	472	GLY	0	0.009	0.008	43.784	-0.001	-0.001	0.000	0.000	0.000	0.000
376	A	473	SER	0	-0.060	-0.039	44.863	0.001	0.001	0.000	0.000	0.000	0.000
377	A	474	GLY	0	0.040	0.013	42.270	0.001	0.001	0.000	0.000	0.000	0.000
378	A	475	LYS	1	0.933	0.968	42.668	-0.012	-0.012	0.000	0.000	0.000	0.000
379	A	476	SER	0	0.000	-0.010	40.531	0.002	0.002	0.000	0.000	0.000	0.000
380	A	477	THR	0	-0.107	-0.057	37.984	0.002	0.002	0.000	0.000	0.000	0.000
381	A	478	ILE	0	0.037	0.034	38.378	0.003	0.003	0.000	0.000	0.000	0.000
382	A	479	LEU	0	0.073	0.041	36.979	0.002	0.002	0.000	0.000	0.000	0.000
383	A	480	LYS	1	0.911	0.942	33.733	-0.028	-0.028	0.000	0.000	0.000	0.000
384	A	481	LEU	0	0.017	0.011	34.263	0.005	0.005	0.000	0.000	0.000	0.000
385	A	482	VAL	0	0.016	0.022	36.213	0.003	0.003	0.000	0.000	0.000	0.000
386	A	483	PHE	0	-0.023	-0.018	31.432	0.004	0.004	0.000	0.000	0.000	0.000
387	A	484	ARG	1	0.903	0.954	29.822	-0.065	-0.065	0.000	0.000	0.000	0.000
388	A	485	PHE	0	-0.027	-0.019	29.044	0.008	0.008	0.000	0.000	0.000	0.000
389	A	486	TYR	0	-0.040	-0.031	29.184	0.002	0.002	0.000	0.000	0.000	0.000
390	A	487	ASP	-1	-0.750	-0.872	30.911	0.062	0.062	0.000	0.000	0.000	0.000
391	A	488	PRO	0	-0.063	-0.015	32.695	-0.002	-0.002	0.000	0.000	0.000	0.000
392	A	489	GLU	-1	-0.847	-0.896	34.921	0.013	0.013	0.000	0.000	0.000	0.000
393	A	490	SER	0	-0.032	-0.024	35.913	-0.001	-0.001	0.000	0.000	0.000	0.000
394	A	491	GLY	0	0.041	0.029	39.236	0.001	0.001	0.000	0.000	0.000	0.000
395	A	492	ARG	1	0.819	0.886	39.128	-0.028	-0.028	0.000	0.000	0.000	0.000
396	A	493	ILE	0	0.001	-0.007	38.097	-0.002	-0.002	0.000	0.000	0.000	0.000
397	A	494	LEU	0	-0.033	-0.006	39.767	0.003	0.003	0.000	0.000	0.000	0.000
398	A	495	ILE	0	-0.023	-0.011	39.761	-0.001	-0.001	0.000	0.000	0.000	0.000
399	A	496	ASN	0	0.068	0.037	42.904	0.003	0.003	0.000	0.000	0.000	0.000
400	A	497	GLY	0	-0.010	0.006	45.673	0.000	0.000	0.000	0.000	0.000	0.000
401	A	498	ARG	1	0.839	0.928	39.728	-0.043	-0.043	0.000	0.000	0.000	0.000
402	A	499	ASP	-1	-0.800	-0.910	37.531	0.044	0.044	0.000	0.000	0.000	0.000
403	A	500	ILE	0	0.005	-0.009	35.714	0.004	0.004	0.000	0.000	0.000	0.000
404	A	501	LYS	1	0.831	0.910	32.345	-0.043	-0.043	0.000	0.000	0.000	0.000
405	A	502	GLU	-1	-0.898	-0.939	33.156	0.049	0.049	0.000	0.000	0.000	0.000
406	A	503	TYR	0	-0.026	-0.026	35.188	0.001	0.001	0.000	0.000	0.000	0.000
407	A	504	ASP	-1	-0.855	-0.946	30.268	0.108	0.108	0.000	0.000	0.000	0.000
408	A	505	ILE	0	-0.055	-0.028	27.632	-0.002	-0.002	0.000	0.000	0.000	0.000
409	A	506	ASP	-1	-0.921	-0.963	27.747	0.132	0.132	0.000	0.000	0.000	0.000
410	A	507	ALA	0	0.001	-0.002	31.000	-0.004	-0.004	0.000	0.000	0.000	0.000
411	A	508	LEU	0	-0.008	0.004	33.758	-0.004	-0.004	0.000	0.000	0.000	0.000
412	A	509	ARG	1	0.852	0.926	27.439	-0.103	-0.103	0.000	0.000	0.000	0.000
413	A	510	LYS	1	0.940	0.972	33.897	-0.089	-0.089	0.000	0.000	0.000	0.000
414	A	511	VAL	0	0.012	0.009	35.967	-0.002	-0.002	0.000	0.000	0.000	0.000
415	A	512	ILE	0	0.015	0.020	36.737	-0.005	-0.005	0.000	0.000	0.000	0.000
416	A	513	GLY	0	0.002	0.005	38.080	0.005	0.005	0.000	0.000	0.000	0.000
417	A	514	VAL	0	-0.017	-0.018	37.238	-0.003	-0.003	0.000	0.000	0.000	0.000
418	A	515	VAL	0	0.023	0.020	39.831	0.002	0.002	0.000	0.000	0.000	0.000
419	A	516	PRO	0	-0.007	-0.005	38.017	-0.002	-0.002	0.000	0.000	0.000	0.000
420	A	517	GLN	0	0.058	0.043	40.198	-0.003	-0.003	0.000	0.000	0.000	0.000
421	A	518	ASP	-1	-0.829	-0.905	38.828	0.023	0.023	0.000	0.000	0.000	0.000
422	A	519	THR	0	-0.037	-0.024	38.212	0.005	0.005	0.000	0.000	0.000	0.000
423	A	520	PRO	0	-0.020	0.002	33.943	-0.003	-0.003	0.000	0.000	0.000	0.000
424	A	521	LEU	0	0.024	0.003	35.919	0.003	0.003	0.000	0.000	0.000	0.000
425	A	522	PHE	0	-0.012	-0.006	29.854	0.001	0.001	0.000	0.000	0.000	0.000
426	A	523	ASN	0	-0.042	-0.032	30.689	-0.008	-0.008	0.000	0.000	0.000	0.000
427	A	524	ASP	-1	-0.818	-0.894	32.540	0.077	0.077	0.000	0.000	0.000	0.000
428	A	525	THR	0	0.046	0.023	34.992	-0.006	-0.006	0.000	0.000	0.000	0.000
429	A	526	ILE	0	-0.015	-0.006	38.308	0.002	0.002	0.000	0.000	0.000	0.000
430	A	527	TRP	0	0.005	0.005	40.149	0.002	0.002	0.000	0.000	0.000	0.000
431	A	528	GLU	-1	-0.835	-0.938	35.671	0.071	0.071	0.000	0.000	0.000	0.000
432	A	529	ASN	0	-0.079	-0.042	36.155	0.005	0.005	0.000	0.000	0.000	0.000
433	A	530	VAL	0	-0.012	-0.014	37.873	0.002	0.002	0.000	0.000	0.000	0.000
434	A	531	LYS	1	0.878	0.955	37.600	-0.066	-0.066	0.000	0.000	0.000	0.000
435	A	532	PHE	0	-0.048	-0.027	30.716	0.005	0.005	0.000	0.000	0.000	0.000
436	A	533	GLY	0	-0.062	-0.015	35.432	0.004	0.004	0.000	0.000	0.000	0.000
437	A	534	ARG	1	0.770	0.854	37.179	-0.057	-0.057	0.000	0.000	0.000	0.000
438	A	535	ILE	0	0.052	0.033	32.708	-0.001	-0.001	0.000	0.000	0.000	0.000
439	A	536	ASP	-1	-0.929	-0.958	36.154	0.071	0.071	0.000	0.000	0.000	0.000
440	A	537	ALA	0	-0.027	0.001	38.353	-0.003	-0.003	0.000	0.000	0.000	0.000
441	A	538	THR	0	0.039	0.003	41.473	0.001	0.001	0.000	0.000	0.000	0.000
442	A	539	ASP	-1	-0.843	-0.945	43.879	0.051	0.051	0.000	0.000	0.000	0.000
443	A	540	GLU	-1	-0.918	-0.960	45.296	0.035	0.035	0.000	0.000	0.000	0.000
444	A	541	GLU	-1	-0.836	-0.888	44.415	0.050	0.050	0.000	0.000	0.000	0.000
445	A	542	VAL	0	0.001	-0.011	42.227	-0.001	-0.001	0.000	0.000	0.000	0.000
446	A	543	ILE	0	-0.019	0.004	45.203	-0.002	-0.002	0.000	0.000	0.000	0.000
447	A	544	THR	0	0.024	0.007	48.570	-0.001	-0.001	0.000	0.000	0.000	0.000
448	A	545	VAL	0	-0.043	0.001	45.272	-0.002	-0.002	0.000	0.000	0.000	0.000
449	A	546	VAL	0	0.021	0.005	45.946	-0.001	-0.001	0.000	0.000	0.000	0.000
450	A	547	GLU	-1	-0.929	-0.970	48.401	0.027	0.027	0.000	0.000	0.000	0.000
451	A	548	LYS	1	0.947	0.971	50.403	-0.035	-0.035	0.000	0.000	0.000	0.000
452	A	549	ALA	0	-0.020	0.002	48.164	-0.001	-0.001	0.000	0.000	0.000	0.000
453	A	550	GLN	0	-0.069	-0.039	50.222	-0.002	-0.002	0.000	0.000	0.000	0.000
454	A	551	LEU	0	0.021	-0.003	45.373	-0.001	-0.001	0.000	0.000	0.000	0.000
455	A	552	ALA	0	0.039	0.026	49.955	0.000	0.000	0.000	0.000	0.000	0.000
456	A	553	PRO	0	-0.001	-0.023	52.076	0.000	0.000	0.000	0.000	0.000	0.000
457	A	554	LEU	0	-0.014	0.015	45.594	-0.001	-0.001	0.000	0.000	0.000	0.000
458	A	555	ILE	0	0.000	-0.019	47.184	-0.001	-0.001	0.000	0.000	0.000	0.000
459	A	556	LYS	1	0.908	0.962	49.570	-0.026	-0.026	0.000	0.000	0.000	0.000
460	A	557	LYS	1	0.876	0.947	50.800	-0.019	-0.019	0.000	0.000	0.000	0.000
461	A	558	LEU	0	-0.032	-0.016	45.691	-0.001	-0.001	0.000	0.000	0.000	0.000
462	A	559	PRO	0	0.020	0.022	48.164	0.001	0.001	0.000	0.000	0.000	0.000
463	A	560	GLN	0	-0.014	-0.018	43.706	0.002	0.002	0.000	0.000	0.000	0.000
464	A	561	GLY	0	0.040	0.036	45.713	0.002	0.002	0.000	0.000	0.000	0.000
465	A	562	PHE	0	0.016	0.004	44.394	0.000	0.000	0.000	0.000	0.000	0.000
466	A	563	ASP	-1	-0.851	-0.921	41.702	0.044	0.044	0.000	0.000	0.000	0.000
467	A	564	THR	0	-0.069	-0.053	41.104	0.000	0.000	0.000	0.000	0.000	0.000
468	A	565	ILE	0	0.007	0.006	36.483	0.003	0.003	0.000	0.000	0.000	0.000
469	A	566	VAL	0	0.004	0.014	38.304	-0.004	-0.004	0.000	0.000	0.000	0.000
470	A	567	GLY	0	0.028	-0.002	35.508	0.004	0.004	0.000	0.000	0.000	0.000
471	A	568	GLU	-1	-1.006	-1.008	30.141	0.023	0.023	0.000	0.000	0.000	0.000
472	A	569	ARG	1	0.887	0.945	29.920	-0.042	-0.042	0.000	0.000	0.000	0.000
473	A	570	GLY	0	0.020	0.012	34.651	0.003	0.003	0.000	0.000	0.000	0.000
474	A	571	LEU	0	-0.003	0.013	38.075	-0.004	-0.004	0.000	0.000	0.000	0.000
475	A	572	MET	0	-0.023	-0.019	40.027	0.002	0.002	0.000	0.000	0.000	0.000
476	A	573	ILE	0	0.008	0.014	41.980	-0.001	-0.001	0.000	0.000	0.000	0.000
477	A	574	SER	0	0.007	-0.035	44.202	-0.001	-0.001	0.000	0.000	0.000	0.000
478	A	575	GLY	0	0.078	0.021	44.694	0.002	0.002	0.000	0.000	0.000	0.000
479	A	576	GLY	0	0.041	0.013	45.765	0.002	0.002	0.000	0.000	0.000	0.000
480	A	577	GLU	-1	-0.781	-0.858	46.672	0.022	0.022	0.000	0.000	0.000	0.000
481	A	578	LYS	1	0.823	0.898	39.435	-0.024	-0.024	0.000	0.000	0.000	0.000
482	A	579	GLN	0	-0.026	-0.021	42.964	0.004	0.004	0.000	0.000	0.000	0.000
483	A	580	ARG	1	0.911	0.967	45.048	-0.022	-0.022	0.000	0.000	0.000	0.000
484	A	581	LEU	0	0.006	0.004	40.586	0.002	0.002	0.000	0.000	0.000	0.000
485	A	582	ALA	0	-0.012	-0.006	41.353	0.003	0.003	0.000	0.000	0.000	0.000
486	A	583	ILE	0	0.011	0.008	42.393	0.002	0.002	0.000	0.000	0.000	0.000
487	A	584	ALA	0	0.041	0.009	44.120	0.001	0.001	0.000	0.000	0.000	0.000
488	A	585	ARG	1	0.806	0.899	36.619	-0.052	-0.052	0.000	0.000	0.000	0.000
489	A	586	VAL	0	-0.024	-0.018	40.443	0.003	0.003	0.000	0.000	0.000	0.000
490	A	587	LEU	0	-0.032	-0.010	42.150	0.000	0.000	0.000	0.000	0.000	0.000
491	A	588	LEU	0	-0.020	0.001	41.360	0.000	0.000	0.000	0.000	0.000	0.000
492	A	589	LYS	1	0.788	0.897	35.652	-0.069	-0.069	0.000	0.000	0.000	0.000
493	A	590	ASN	0	0.006	0.020	40.616	-0.002	-0.002	0.000	0.000	0.000	0.000
494	A	591	ALA	0	0.003	0.010	40.660	0.001	0.001	0.000	0.000	0.000	0.000
495	A	592	ARG	1	0.919	0.969	42.408	-0.042	-0.042	0.000	0.000	0.000	0.000
496	A	593	ILE	0	0.005	0.004	41.211	-0.003	-0.003	0.000	0.000	0.000	0.000
497	A	594	MET	0	-0.020	0.000	42.659	0.004	0.004	0.000	0.000	0.000	0.000
498	A	595	PHE	0	0.038	0.009	41.154	-0.002	-0.002	0.000	0.000	0.000	0.000
499	A	596	PHE	0	-0.002	-0.004	43.235	0.002	0.002	0.000	0.000	0.000	0.000
500	A	597	ASP	-1	-0.953	-0.978	40.070	0.028	0.028	0.000	0.000	0.000	0.000
501	A	598	GLU	-1	-0.779	-0.890	42.890	0.016	0.016	0.000	0.000	0.000	0.000
502	A	599	ALA	0	-0.029	-0.012	44.784	-0.001	-0.001	0.000	0.000	0.000	0.000
503	A	600	THR	0	-0.007	-0.026	45.799	0.001	0.001	0.000	0.000	0.000	0.000
504	A	601	SER	0	-0.003	0.013	45.430	-0.002	-0.002	0.000	0.000	0.000	0.000
505	A	602	ALA	0	-0.022	-0.019	46.564	-0.001	-0.001	0.000	0.000	0.000	0.000
506	A	603	LEU	0	0.002	0.011	47.300	0.000	0.000	0.000	0.000	0.000	0.000
507	A	604	ASP	-1	-0.810	-0.893	49.501	0.011	0.011	0.000	0.000	0.000	0.000
508	A	605	THR	0	0.065	0.025	52.997	0.001	0.001	0.000	0.000	0.000	0.000
509	A	606	HIS	0	-0.018	-0.008	55.879	0.000	0.000	0.000	0.000	0.000	0.000
510	A	607	THR	0	-0.053	-0.059	50.746	0.001	0.001	0.000	0.000	0.000	0.000
511	A	608	GLU	-1	-0.783	-0.868	52.203	0.016	0.016	0.000	0.000	0.000	0.000
512	A	609	GLN	0	0.030	0.022	53.339	0.001	0.001	0.000	0.000	0.000	0.000
513	A	610	ALA	0	-0.059	-0.040	55.342	0.001	0.001	0.000	0.000	0.000	0.000
514	A	611	LEU	0	-0.007	-0.003	49.105	0.001	0.001	0.000	0.000	0.000	0.000
515	A	612	LEU	0	0.030	0.005	52.224	0.002	0.002	0.000	0.000	0.000	0.000
516	A	613	ARG	1	0.951	0.985	54.020	-0.016	-0.016	0.000	0.000	0.000	0.000
517	A	614	THR	0	0.009	0.008	52.165	0.001	0.001	0.000	0.000	0.000	0.000
518	A	615	ILE	0	-0.013	-0.002	49.128	0.002	0.002	0.000	0.000	0.000	0.000
519	A	616	ARG	1	0.932	0.969	51.961	-0.019	-0.019	0.000	0.000	0.000	0.000
520	A	617	ASP	-1	-0.921	-0.942	55.093	0.021	0.021	0.000	0.000	0.000	0.000
521	A	618	ASN	0	-0.083	-0.056	50.641	0.001	0.001	0.000	0.000	0.000	0.000
522	A	619	PHE	0	-0.053	-0.027	46.788	0.002	0.002	0.000	0.000	0.000	0.000
523	A	620	THR	0	0.006	-0.005	51.713	-0.001	-0.001	0.000	0.000	0.000	0.000
524	A	621	SER	0	0.054	0.018	54.007	0.000	0.000	0.000	0.000	0.000	0.000
525	A	622	GLY	0	0.021	0.036	53.753	0.000	0.000	0.000	0.000	0.000	0.000
526	A	623	SER	0	-0.057	-0.051	52.099	0.002	0.002	0.000	0.000	0.000	0.000
527	A	624	ARG	1	0.859	0.920	45.636	-0.038	-0.038	0.000	0.000	0.000	0.000
528	A	625	THR	0	-0.055	-0.004	46.031	-0.002	-0.002	0.000	0.000	0.000	0.000
529	A	626	SER	0	-0.013	-0.004	46.773	0.002	0.002	0.000	0.000	0.000	0.000
530	A	627	VAL	0	0.029	0.013	44.755	-0.002	-0.002	0.000	0.000	0.000	0.000
531	A	628	TYR	0	0.009	-0.011	46.100	0.001	0.001	0.000	0.000	0.000	0.000
532	A	629	ILE	0	-0.026	-0.007	43.098	-0.001	-0.001	0.000	0.000	0.000	0.000
533	A	630	ALA	0	0.037	0.020	46.413	0.000	0.000	0.000	0.000	0.000	0.000
534	A	631	HIS	1	0.827	0.876	47.868	-0.012	-0.012	0.000	0.000	0.000	0.000
535	A	632	ARG	1	0.800	0.902	49.880	-0.010	-0.010	0.000	0.000	0.000	0.000
536	A	633	LEU	0	0.049	0.019	52.882	0.001	0.001	0.000	0.000	0.000	0.000
537	A	634	ARG	1	0.875	0.931	55.260	-0.010	-0.010	0.000	0.000	0.000	0.000
538	A	635	THR	0	-0.080	-0.037	52.195	0.000	0.000	0.000	0.000	0.000	0.000
539	A	636	ILE	0	-0.039	-0.026	51.410	0.002	0.002	0.000	0.000	0.000	0.000
540	A	637	ALA	0	0.035	0.017	54.837	0.000	0.000	0.000	0.000	0.000	0.000
541	A	638	ASP	-1	-0.863	-0.912	56.666	0.018	0.018	0.000	0.000	0.000	0.000
542	A	639	ALA	0	-0.024	-0.006	54.456	0.001	0.001	0.000	0.000	0.000	0.000
543	A	640	ASP	-1	-0.861	-0.914	55.414	0.020	0.020	0.000	0.000	0.000	0.000
544	A	641	LYS	1	0.767	0.874	52.002	-0.020	-0.020	0.000	0.000	0.000	0.000
545	A	642	ILE	0	0.026	0.034	53.545	0.001	0.001	0.000	0.000	0.000	0.000
546	A	643	ILE	0	-0.023	-0.011	49.636	-0.001	-0.001	0.000	0.000	0.000	0.000
547	A	644	VAL	0	-0.003	0.006	51.025	0.001	0.001	0.000	0.000	0.000	0.000
548	A	645	LEU	0	-0.030	-0.016	46.131	0.000	0.000	0.000	0.000	0.000	0.000
549	A	646	ASP	-1	-0.817	-0.923	50.117	0.005	0.005	0.000	0.000	0.000	0.000
550	A	647	ASN	0	-0.007	-0.003	46.810	0.000	0.000	0.000	0.000	0.000	0.000
551	A	648	GLY	0	0.071	0.046	45.271	-0.001	-0.001	0.000	0.000	0.000	0.000
552	A	649	ARG	1	0.878	0.930	45.921	-0.007	-0.007	0.000	0.000	0.000	0.000
553	A	650	VAL	0	0.021	0.006	48.832	0.000	0.000	0.000	0.000	0.000	0.000
554	A	651	ARG	1	0.852	0.926	50.999	-0.007	-0.007	0.000	0.000	0.000	0.000
555	A	652	GLU	-1	-0.745	-0.883	54.458	0.008	0.008	0.000	0.000	0.000	0.000
556	A	653	GLU	-1	-0.810	-0.919	52.521	0.019	0.019	0.000	0.000	0.000	0.000
557	A	654	GLY	0	0.027	0.027	56.320	-0.001	-0.001	0.000	0.000	0.000	0.000
558	A	655	LYS	1	0.893	0.923	57.825	-0.016	-0.016	0.000	0.000	0.000	0.000
559	A	656	HIS	0	0.096	0.057	59.797	0.000	0.000	0.000	0.000	0.000	0.000
560	A	657	LEU	0	0.011	-0.011	60.943	-0.001	-0.001	0.000	0.000	0.000	0.000
561	A	658	GLU	-1	-0.885	-0.919	62.144	0.012	0.012	0.000	0.000	0.000	0.000
562	A	659	LEU	0	-0.007	-0.006	57.378	-0.001	-0.001	0.000	0.000	0.000	0.000
563	A	660	LEU	0	-0.054	-0.023	62.025	-0.001	-0.001	0.000	0.000	0.000	0.000
564	A	661	ALA	0	-0.016	0.006	64.090	-0.001	-0.001	0.000	0.000	0.000	0.000
565	A	662	MET	0	-0.049	-0.012	61.512	-0.001	-0.001	0.000	0.000	0.000	0.000
566	A	663	PRO	0	0.009	0.008	65.529	0.000	0.000	0.000	0.000	0.000	0.000
567	A	664	GLY	0	-0.011	-0.018	65.004	0.000	0.000	0.000	0.000	0.000	0.000
568	A	665	SER	0	-0.028	0.003	61.034	0.000	0.000	0.000	0.000	0.000	0.000
569	A	666	LEU	0	-0.013	-0.019	54.136	-0.001	-0.001	0.000	0.000	0.000	0.000
570	A	667	TYR	0	-0.012	-0.035	56.379	0.000	0.000	0.000	0.000	0.000	0.000
571	A	668	ARG	1	0.887	0.929	58.725	-0.005	-0.005	0.000	0.000	0.000	0.000
572	A	669	GLU	-1	-0.842	-0.888	59.220	0.004	0.004	0.000	0.000	0.000	0.000
573	A	670	LEU	0	-0.066	-0.041	53.791	0.000	0.000	0.000	0.000	0.000	0.000
574	A	671	TRP	0	-0.034	-0.026	57.495	0.001	0.001	0.000	0.000	0.000	0.000
575	A	672	THR	0	-0.004	-0.019	59.703	0.000	0.000	0.000	0.000	0.000	0.000
576	A	673	ILE	0	0.004	0.017	56.697	0.000	0.000	0.000	0.000	0.000	0.000
577	A	674	GLN	0	-0.060	-0.034	53.820	0.000	0.000	0.000	0.000	0.000	0.000
578	A	675	GLU	-1	-0.843	-0.923	57.522	0.007	0.007	0.000	0.000	0.000	0.000
579	A	676	ASP	-1	-0.886	-0.941	60.846	0.003	0.003	0.000	0.000	0.000	0.000
580	A	677	LEU	0	-0.086	-0.041	53.933	0.000	0.000	0.000	0.000	0.000	0.000
581	A	678	ASP	-1	-0.819	-0.905	56.971	0.008	0.008	0.000	0.000	0.000	0.000
582	A	679	HIS	0	-0.009	0.008	59.123	0.001	0.001	0.000	0.000	0.000	0.000
583	A	680	LEU	0	0.045	0.022	59.523	0.000	0.000	0.000	0.000	0.000	0.000
584	A	681	GLU	-1	-0.886	-0.926	54.840	0.006	0.006	0.000	0.000	0.000	0.000
585	A	682	ASN	0	-0.090	-0.081	58.648	0.000	0.000	0.000	0.000	0.000	0.000
586	A	683	GLU	-1	-0.866	-0.912	61.022	0.002	0.002	0.000	0.000	0.000	0.000
587	A	684	LEU	0	-0.053	-0.032	57.473	0.000	0.000	0.000	0.000	0.000	0.000
588	A	685	LYS	1	0.864	0.927	57.770	-0.007	-0.007	0.000	0.000	0.000	0.000
589	A	686	ASP	-1	-0.882	-0.944	60.363	0.004	0.004	0.000	0.000	0.000	0.000
590	A	687	GLN	0	-0.018	-0.012	63.764	-0.001	-0.001	0.000	0.000	0.000	0.000
591	A	688	GLN	0	-0.056	-0.033	56.606	-0.001	-0.001	0.000	0.000	0.000	0.000
592	A	689	GLU	-1	-0.824	-0.917	61.713	0.002	0.002	0.000	0.000	0.000	0.000
593	A	690	LEU	0	-0.018	0.000	63.429	0.000	0.000	0.000	0.000	0.000	0.000
594	A	691	TRP	0	-0.059	-0.022	61.867	0.000	0.000	0.000	0.000	0.000	0.000
595	A	692	SER	0	-0.053	-0.005	61.258	-0.001	-0.001	0.000	0.000	0.000	0.000
596	A	693	HIS	1	0.781	0.891	62.755	-0.002	-0.002	0.000	0.000	0.000	0.000
597	A	694	PRO	0	0.018	-0.001	65.529	0.000	0.000	0.000	0.000	0.000	0.000
598	A	695	GLN	0	0.010	0.022	68.497	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)