FMO DATABASE

FMODB ID: MV6QZ

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

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	598
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-10896845.354048
FMO2-HF: Nuclear repulsion	10663263.871891
FMO2-HF: Total energy	-233581.482157
FMO2-MP2: Total energy	-234267.831292

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.
-48.404	-48.202	33.375	-16.591	-16.986	-0.096

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 : -0.039 / q_NPA : -0.067

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	0.037	0.015	2.289	-4.174	-2.423	5.935	-3.237	-4.448	-0.017
4	A	101	PRO	0	0.022	0.023	6.051	0.262	0.262	0.000	0.000	0.000	0.000
5	A	102	LYS	1	0.835	0.895	9.196	-0.482	-0.482	0.000	0.000	0.000	0.000
6	A	103	GLY	0	0.102	0.053	10.502	-0.053	-0.053	0.000	0.000	0.000	0.000
7	A	104	ASN	0	0.054	0.040	12.856	-0.007	-0.007	0.000	0.000	0.000	0.000
8	A	105	ASN	0	0.015	-0.009	15.978	0.007	0.007	0.000	0.000	0.000	0.000
9	A	106	LYS	1	0.989	0.975	16.582	-0.162	-0.162	0.000	0.000	0.000	0.000
10	A	107	VAL	0	0.118	0.071	19.292	-0.001	-0.001	0.000	0.000	0.000	0.000
11	A	108	ARG	1	0.874	0.952	13.346	-0.630	-0.630	0.000	0.000	0.000	0.000
12	A	109	ILE	0	0.048	0.019	17.291	0.021	0.021	0.000	0.000	0.000	0.000
13	A	110	ARG	1	0.877	0.930	17.464	-0.493	-0.493	0.000	0.000	0.000	0.000
14	A	111	VAL	0	-0.007	-0.003	14.321	0.005	0.005	0.000	0.000	0.000	0.000
15	A	112	LEU	0	0.025	0.010	17.566	0.003	0.003	0.000	0.000	0.000	0.000
16	A	113	ILE	0	0.027	0.027	19.885	-0.011	-0.011	0.000	0.000	0.000	0.000
17	A	114	ALA	0	0.006	0.003	18.835	-0.011	-0.011	0.000	0.000	0.000	0.000
18	A	115	LEU	0	0.015	0.011	17.109	-0.002	-0.002	0.000	0.000	0.000	0.000
19	A	116	GLY	0	0.038	0.015	20.094	-0.016	-0.016	0.000	0.000	0.000	0.000
20	A	117	LEU	0	-0.012	0.007	23.728	-0.013	-0.013	0.000	0.000	0.000	0.000
21	A	118	LEU	0	-0.006	-0.001	19.373	-0.006	-0.006	0.000	0.000	0.000	0.000
22	A	119	ILE	0	-0.009	0.000	21.810	-0.013	-0.013	0.000	0.000	0.000	0.000
23	A	120	SER	0	-0.014	-0.020	24.742	-0.014	-0.014	0.000	0.000	0.000	0.000
24	A	121	ALA	0	0.038	0.021	25.934	-0.012	-0.012	0.000	0.000	0.000	0.000
25	A	122	LYS	1	0.799	0.896	23.829	-0.256	-0.256	0.000	0.000	0.000	0.000
26	A	123	ILE	0	-0.012	-0.010	27.585	-0.011	-0.011	0.000	0.000	0.000	0.000
27	A	124	LEU	0	-0.003	0.006	30.128	-0.010	-0.010	0.000	0.000	0.000	0.000
28	A	125	ASN	0	-0.006	-0.011	29.292	-0.014	-0.014	0.000	0.000	0.000	0.000
29	A	126	VAL	0	0.009	0.007	30.478	-0.009	-0.009	0.000	0.000	0.000	0.000
30	A	127	GLN	0	0.010	0.013	33.223	-0.006	-0.006	0.000	0.000	0.000	0.000
31	A	128	VAL	0	-0.006	0.016	35.406	-0.007	-0.007	0.000	0.000	0.000	0.000
32	A	129	PRO	0	0.005	-0.005	35.770	-0.007	-0.007	0.000	0.000	0.000	0.000
33	A	130	PHE	0	0.001	0.010	37.043	-0.006	-0.006	0.000	0.000	0.000	0.000
34	A	131	PHE	0	0.033	0.011	38.463	-0.005	-0.005	0.000	0.000	0.000	0.000
35	A	132	PHE	0	-0.015	-0.013	40.806	-0.003	-0.003	0.000	0.000	0.000	0.000
36	A	133	LYS	1	0.840	0.908	42.782	-0.074	-0.074	0.000	0.000	0.000	0.000
37	A	134	GLN	0	0.055	0.015	44.508	-0.002	-0.002	0.000	0.000	0.000	0.000
38	A	135	THR	0	-0.008	-0.001	45.994	-0.003	-0.003	0.000	0.000	0.000	0.000
39	A	136	ILE	0	-0.032	-0.003	46.076	-0.002	-0.002	0.000	0.000	0.000	0.000
40	A	137	ASP	-1	-0.780	-0.881	48.966	0.059	0.059	0.000	0.000	0.000	0.000
41	A	138	SER	0	-0.080	-0.059	49.911	-0.003	-0.003	0.000	0.000	0.000	0.000
42	A	139	MET	0	-0.011	0.004	52.147	-0.001	-0.001	0.000	0.000	0.000	0.000
43	A	140	ASN	0	-0.063	-0.004	53.603	-0.002	-0.002	0.000	0.000	0.000	0.000
44	A	141	ILE	0	-0.033	-0.023	55.471	-0.002	-0.002	0.000	0.000	0.000	0.000
45	A	142	ALA	0	-0.003	-0.001	58.673	0.000	0.000	0.000	0.000	0.000	0.000
46	A	143	TRP	0	-0.068	-0.050	56.253	0.000	0.000	0.000	0.000	0.000	0.000
47	A	144	ASP	-1	-0.864	-0.935	62.667	0.040	0.040	0.000	0.000	0.000	0.000
48	A	145	ASP	-1	-0.835	-0.886	65.577	0.042	0.042	0.000	0.000	0.000	0.000
49	A	146	PRO	0	-0.041	-0.028	64.307	0.002	0.002	0.000	0.000	0.000	0.000
50	A	147	THR	0	-0.120	-0.086	64.690	0.001	0.001	0.000	0.000	0.000	0.000
51	A	148	VAL	0	-0.016	0.015	61.341	0.001	0.001	0.000	0.000	0.000	0.000
52	A	149	ALA	0	-0.010	-0.006	59.813	0.002	0.002	0.000	0.000	0.000	0.000
53	A	150	LEU	0	0.019	0.002	52.503	0.000	0.000	0.000	0.000	0.000	0.000
54	A	151	PRO	0	0.053	0.024	55.567	0.001	0.001	0.000	0.000	0.000	0.000
55	A	152	ALA	0	0.053	0.019	53.886	0.003	0.003	0.000	0.000	0.000	0.000
56	A	153	ALA	0	-0.026	-0.017	51.830	0.003	0.003	0.000	0.000	0.000	0.000
57	A	154	ILE	0	0.014	0.008	50.282	0.002	0.002	0.000	0.000	0.000	0.000
58	A	155	GLY	0	0.024	0.012	49.732	0.003	0.003	0.000	0.000	0.000	0.000
59	A	156	LEU	0	0.004	0.000	46.040	0.004	0.004	0.000	0.000	0.000	0.000
60	A	157	THR	0	0.041	0.023	45.497	0.005	0.005	0.000	0.000	0.000	0.000
61	A	158	ILE	0	0.038	0.022	44.643	0.005	0.005	0.000	0.000	0.000	0.000
62	A	159	LEU	0	-0.009	0.007	44.417	0.005	0.005	0.000	0.000	0.000	0.000
63	A	160	CYS	0	-0.047	-0.027	41.739	0.006	0.006	0.000	0.000	0.000	0.000
64	A	161	TYR	0	-0.005	0.000	40.267	0.010	0.010	0.000	0.000	0.000	0.000
65	A	162	GLY	0	-0.005	-0.001	39.399	0.007	0.007	0.000	0.000	0.000	0.000
66	A	163	VAL	0	-0.003	-0.013	38.527	0.009	0.009	0.000	0.000	0.000	0.000
67	A	164	ALA	0	0.013	0.013	36.181	0.009	0.009	0.000	0.000	0.000	0.000
68	A	165	ARG	1	0.957	0.976	34.639	-0.121	-0.121	0.000	0.000	0.000	0.000
69	A	166	PHE	0	-0.019	-0.010	34.245	0.011	0.011	0.000	0.000	0.000	0.000
70	A	167	GLY	0	0.036	0.011	33.413	0.011	0.011	0.000	0.000	0.000	0.000
71	A	168	SER	0	-0.047	-0.029	29.869	0.015	0.015	0.000	0.000	0.000	0.000
72	A	169	VAL	0	0.016	0.001	29.013	0.018	0.018	0.000	0.000	0.000	0.000
73	A	170	LEU	0	-0.004	0.011	28.820	0.018	0.018	0.000	0.000	0.000	0.000
74	A	171	PHE	0	0.018	-0.008	27.808	0.016	0.016	0.000	0.000	0.000	0.000
75	A	172	GLY	0	0.043	0.026	25.053	0.022	0.022	0.000	0.000	0.000	0.000
76	A	173	GLU	-1	-0.846	-0.908	24.068	0.341	0.341	0.000	0.000	0.000	0.000
77	A	174	LEU	0	0.000	-0.006	24.955	0.022	0.022	0.000	0.000	0.000	0.000
78	A	175	ARG	1	0.808	0.913	20.043	-0.346	-0.346	0.000	0.000	0.000	0.000
79	A	176	ASN	0	-0.042	-0.028	20.386	0.061	0.061	0.000	0.000	0.000	0.000
80	A	177	ALA	0	0.043	0.021	20.736	0.039	0.039	0.000	0.000	0.000	0.000
81	A	178	VAL	0	-0.065	-0.040	20.679	0.015	0.015	0.000	0.000	0.000	0.000
82	A	179	PHE	0	0.026	-0.003	12.598	0.029	0.029	0.000	0.000	0.000	0.000
83	A	180	ALA	0	0.059	0.036	16.753	0.078	0.078	0.000	0.000	0.000	0.000
84	A	181	LYS	1	0.931	0.976	17.672	-0.295	-0.295	0.000	0.000	0.000	0.000
85	A	182	VAL	0	-0.072	-0.029	13.115	-0.006	-0.006	0.000	0.000	0.000	0.000
86	A	183	ALA	0	0.041	0.019	12.689	0.091	0.091	0.000	0.000	0.000	0.000
87	A	184	GLN	0	0.073	0.029	13.207	0.139	0.139	0.000	0.000	0.000	0.000
88	A	185	ASN	0	-0.064	-0.020	15.623	0.033	0.033	0.000	0.000	0.000	0.000
89	A	186	ALA	0	0.031	0.017	9.907	0.010	0.010	0.000	0.000	0.000	0.000
90	A	187	ILE	0	0.042	0.021	11.511	0.131	0.131	0.000	0.000	0.000	0.000
91	A	188	ARG	1	0.951	0.984	12.438	-0.641	-0.641	0.000	0.000	0.000	0.000
92	A	189	THR	0	-0.065	-0.045	12.569	-0.142	-0.142	0.000	0.000	0.000	0.000
93	A	190	VAL	0	0.001	0.000	8.178	-0.013	-0.013	0.000	0.000	0.000	0.000
94	A	191	SER	0	0.047	0.016	11.146	-0.031	-0.031	0.000	0.000	0.000	0.000
95	A	192	LEU	0	0.002	0.015	14.071	-0.090	-0.090	0.000	0.000	0.000	0.000
96	A	193	GLN	0	0.042	0.018	11.854	0.082	0.082	0.000	0.000	0.000	0.000
97	A	194	THR	0	0.002	-0.005	11.414	-0.019	-0.019	0.000	0.000	0.000	0.000
98	A	195	PHE	0	0.014	0.011	13.734	-0.113	-0.113	0.000	0.000	0.000	0.000
99	A	196	GLN	0	0.009	-0.013	16.955	-0.025	-0.025	0.000	0.000	0.000	0.000
100	A	197	HIS	0	-0.034	-0.014	13.105	0.072	0.072	0.000	0.000	0.000	0.000
101	A	198	LEU	0	0.021	-0.004	15.755	-0.084	-0.084	0.000	0.000	0.000	0.000
102	A	199	MET	0	-0.042	-0.009	17.884	-0.067	-0.067	0.000	0.000	0.000	0.000
103	A	200	LYS	1	0.946	0.984	18.471	-0.324	-0.324	0.000	0.000	0.000	0.000
104	A	201	LEU	0	-0.063	-0.015	16.270	-0.031	-0.031	0.000	0.000	0.000	0.000
105	A	202	ASP	-1	-0.809	-0.902	20.517	-0.051	-0.051	0.000	0.000	0.000	0.000
106	A	203	LEU	0	0.070	0.028	23.685	-0.001	-0.001	0.000	0.000	0.000	0.000
107	A	204	GLY	0	-0.024	-0.004	26.063	-0.003	-0.003	0.000	0.000	0.000	0.000
108	A	205	TRP	0	-0.015	-0.011	16.224	0.011	0.011	0.000	0.000	0.000	0.000
109	A	206	HIS	0	-0.043	-0.040	21.163	-0.028	-0.028	0.000	0.000	0.000	0.000
110	A	207	LEU	0	-0.015	-0.003	23.489	0.001	0.001	0.000	0.000	0.000	0.000
111	A	208	SER	0	-0.081	-0.029	21.668	-0.022	-0.022	0.000	0.000	0.000	0.000
112	A	209	ARG	1	0.818	0.901	14.082	0.214	0.214	0.000	0.000	0.000	0.000
113	A	210	GLN	0	0.082	0.036	19.351	0.038	0.038	0.000	0.000	0.000	0.000
114	A	211	THR	0	0.098	0.048	20.094	0.015	0.015	0.000	0.000	0.000	0.000
115	A	212	GLY	0	0.058	0.029	20.921	0.038	0.038	0.000	0.000	0.000	0.000
116	A	213	GLY	0	-0.069	-0.036	17.701	0.004	0.004	0.000	0.000	0.000	0.000
117	A	214	LEU	0	0.044	0.011	16.331	0.039	0.039	0.000	0.000	0.000	0.000
118	A	215	THR	0	0.021	0.010	16.500	0.087	0.087	0.000	0.000	0.000	0.000
119	A	216	ARG	1	0.898	0.956	16.105	-0.014	-0.014	0.000	0.000	0.000	0.000
120	A	217	ALA	0	0.027	0.017	12.361	0.074	0.074	0.000	0.000	0.000	0.000
121	A	218	MET	0	-0.014	-0.020	12.123	0.182	0.182	0.000	0.000	0.000	0.000
122	A	219	ASP	-1	-0.825	-0.872	14.212	0.592	0.592	0.000	0.000	0.000	0.000
123	A	220	ARG	1	0.869	0.896	12.155	-0.182	-0.182	0.000	0.000	0.000	0.000
124	A	221	GLY	0	0.059	0.039	9.076	0.069	0.069	0.000	0.000	0.000	0.000
125	A	222	THR	0	-0.101	-0.071	9.234	0.299	0.299	0.000	0.000	0.000	0.000
126	A	223	LYS	1	0.870	0.919	11.758	-0.536	-0.536	0.000	0.000	0.000	0.000
127	A	224	GLY	0	0.030	0.018	8.338	-0.027	-0.027	0.000	0.000	0.000	0.000
128	A	225	ILE	0	0.014	-0.004	6.756	0.112	0.112	0.000	0.000	0.000	0.000
129	A	226	SER	0	0.004	-0.019	8.613	-0.075	-0.075	0.000	0.000	0.000	0.000
130	A	227	GLN	0	0.042	0.044	10.947	-0.074	-0.074	0.000	0.000	0.000	0.000
131	A	228	VAL	0	0.009	0.003	5.699	-0.089	-0.089	0.000	0.000	0.000	0.000
132	A	229	LEU	0	-0.042	-0.021	8.732	-0.136	-0.136	0.000	0.000	0.000	0.000
133	A	230	THR	0	0.001	-0.005	10.796	-0.148	-0.148	0.000	0.000	0.000	0.000
134	A	231	ALA	0	0.003	0.011	11.564	-0.098	-0.098	0.000	0.000	0.000	0.000
135	A	232	MET	0	-0.008	-0.004	8.912	-0.150	-0.150	0.000	0.000	0.000	0.000
136	A	233	VAL	0	0.015	0.003	12.811	-0.092	-0.092	0.000	0.000	0.000	0.000
137	A	234	PHE	0	-0.001	-0.009	15.507	-0.054	-0.054	0.000	0.000	0.000	0.000
138	A	235	HIS	0	-0.015	-0.010	16.659	-0.085	-0.085	0.000	0.000	0.000	0.000
139	A	236	ILE	0	0.017	0.007	13.584	-0.041	-0.041	0.000	0.000	0.000	0.000
140	A	237	ILE	0	0.025	0.023	13.410	-0.047	-0.047	0.000	0.000	0.000	0.000
141	A	238	PRO	0	-0.030	-0.023	17.583	-0.048	-0.048	0.000	0.000	0.000	0.000
142	A	239	ILE	0	0.039	0.023	19.825	-0.028	-0.028	0.000	0.000	0.000	0.000
143	A	240	SER	0	-0.009	-0.013	18.715	-0.029	-0.029	0.000	0.000	0.000	0.000
144	A	241	PHE	0	-0.009	0.002	21.215	-0.028	-0.028	0.000	0.000	0.000	0.000
145	A	242	GLU	-1	-0.761	-0.868	22.869	0.196	0.196	0.000	0.000	0.000	0.000
146	A	243	ILE	0	0.036	0.018	24.286	-0.019	-0.019	0.000	0.000	0.000	0.000
147	A	244	SER	0	-0.018	-0.012	23.489	-0.021	-0.021	0.000	0.000	0.000	0.000
148	A	245	VAL	0	-0.012	-0.003	26.181	-0.016	-0.016	0.000	0.000	0.000	0.000
149	A	246	VAL	0	0.016	0.013	28.753	-0.012	-0.012	0.000	0.000	0.000	0.000
150	A	247	CYS	0	-0.032	-0.022	28.895	-0.012	-0.012	0.000	0.000	0.000	0.000
151	A	248	GLY	0	0.027	0.031	30.352	-0.011	-0.011	0.000	0.000	0.000	0.000
152	A	249	ILE	0	0.000	-0.012	31.920	-0.009	-0.009	0.000	0.000	0.000	0.000
153	A	250	LEU	0	-0.031	-0.011	33.529	-0.006	-0.006	0.000	0.000	0.000	0.000
154	A	251	THR	0	-0.025	-0.037	33.460	-0.008	-0.008	0.000	0.000	0.000	0.000
155	A	252	TYR	0	-0.058	-0.026	36.034	-0.006	-0.006	0.000	0.000	0.000	0.000
156	A	253	GLN	0	-0.014	-0.001	37.984	-0.005	-0.005	0.000	0.000	0.000	0.000
157	A	254	PHE	0	0.013	0.003	38.836	-0.001	-0.001	0.000	0.000	0.000	0.000
158	A	255	GLY	0	0.073	0.060	39.464	-0.004	-0.004	0.000	0.000	0.000	0.000
159	A	256	ALA	0	0.004	-0.027	36.257	0.004	0.004	0.000	0.000	0.000	0.000
160	A	257	SER	0	-0.007	-0.002	36.628	0.003	0.003	0.000	0.000	0.000	0.000
161	A	258	PHE	0	0.052	0.025	37.738	0.002	0.002	0.000	0.000	0.000	0.000
162	A	259	ALA	0	0.016	0.013	32.880	0.006	0.006	0.000	0.000	0.000	0.000
163	A	260	ALA	0	0.024	0.009	32.503	0.008	0.008	0.000	0.000	0.000	0.000
164	A	261	ILE	0	0.048	0.030	32.766	0.004	0.004	0.000	0.000	0.000	0.000
165	A	262	THR	0	0.045	0.034	30.424	0.004	0.004	0.000	0.000	0.000	0.000
166	A	263	PHE	0	0.017	-0.001	24.881	0.011	0.011	0.000	0.000	0.000	0.000
167	A	264	SER	0	-0.021	-0.026	28.159	0.007	0.007	0.000	0.000	0.000	0.000
168	A	265	THR	0	-0.011	-0.012	29.590	0.000	0.000	0.000	0.000	0.000	0.000
169	A	266	MET	0	-0.014	0.004	25.625	0.011	0.011	0.000	0.000	0.000	0.000
170	A	267	LEU	0	-0.005	0.017	23.582	0.017	0.017	0.000	0.000	0.000	0.000
171	A	268	LEU	0	0.033	0.010	25.314	0.003	0.003	0.000	0.000	0.000	0.000
172	A	269	TYR	0	0.049	0.020	25.084	-0.005	-0.005	0.000	0.000	0.000	0.000
173	A	270	SER	0	-0.040	-0.020	21.492	0.018	0.018	0.000	0.000	0.000	0.000
174	A	271	ILE	0	-0.042	-0.029	22.538	0.005	0.005	0.000	0.000	0.000	0.000
175	A	272	PHE	0	-0.018	0.010	23.976	-0.015	-0.015	0.000	0.000	0.000	0.000
176	A	273	THR	0	0.008	0.020	22.366	-0.004	-0.004	0.000	0.000	0.000	0.000
177	A	274	ILE	0	-0.003	-0.006	17.884	0.001	0.001	0.000	0.000	0.000	0.000
178	A	275	LYS	1	0.948	0.977	21.025	-0.061	-0.061	0.000	0.000	0.000	0.000
179	A	276	THR	0	0.040	0.014	23.074	-0.020	-0.020	0.000	0.000	0.000	0.000
180	A	277	THR	0	-0.059	-0.035	19.779	-0.014	-0.014	0.000	0.000	0.000	0.000
181	A	278	ALA	0	-0.025	-0.014	19.616	-0.004	-0.004	0.000	0.000	0.000	0.000
182	A	279	TRP	0	0.036	0.034	21.051	-0.012	-0.012	0.000	0.000	0.000	0.000
183	A	280	ARG	1	0.932	0.961	24.591	-0.133	-0.133	0.000	0.000	0.000	0.000
184	A	281	THR	0	-0.083	-0.060	19.387	-0.002	-0.002	0.000	0.000	0.000	0.000
185	A	282	HIS	0	-0.026	-0.019	21.081	-0.023	-0.023	0.000	0.000	0.000	0.000
186	A	283	PHE	0	0.073	0.059	24.911	-0.009	-0.009	0.000	0.000	0.000	0.000
187	A	284	ARG	1	0.968	0.977	20.510	-0.185	-0.185	0.000	0.000	0.000	0.000
188	A	285	ARG	1	0.823	0.916	20.322	-0.014	-0.014	0.000	0.000	0.000	0.000
189	A	286	ASP	-1	-0.819	-0.894	24.761	-0.011	-0.011	0.000	0.000	0.000	0.000
190	A	287	ALA	0	0.037	0.010	28.396	-0.004	-0.004	0.000	0.000	0.000	0.000
191	A	288	ASN	0	0.037	0.011	24.507	-0.012	-0.012	0.000	0.000	0.000	0.000
192	A	289	LYS	1	0.824	0.912	25.882	-0.001	-0.001	0.000	0.000	0.000	0.000
193	A	290	ALA	0	-0.004	0.005	29.720	-0.004	-0.004	0.000	0.000	0.000	0.000
194	A	291	ASP	-1	-0.905	-0.952	31.169	0.070	0.070	0.000	0.000	0.000	0.000
195	A	292	ASN	0	-0.034	-0.030	28.380	-0.003	-0.003	0.000	0.000	0.000	0.000
196	A	293	LYS	1	0.922	0.966	32.079	0.002	0.002	0.000	0.000	0.000	0.000
197	A	294	ALA	0	0.040	0.014	34.952	-0.002	-0.002	0.000	0.000	0.000	0.000
198	A	295	ALA	0	-0.002	-0.004	33.924	-0.001	-0.001	0.000	0.000	0.000	0.000
199	A	296	SER	0	-0.063	-0.026	35.259	-0.001	-0.001	0.000	0.000	0.000	0.000
200	A	297	VAL	0	0.032	0.012	36.798	0.000	0.000	0.000	0.000	0.000	0.000
201	A	298	ALA	0	0.005	0.016	39.297	-0.001	-0.001	0.000	0.000	0.000	0.000
202	A	299	LEU	0	0.019	0.008	36.050	0.000	0.000	0.000	0.000	0.000	0.000
203	A	300	ASP	-1	-0.870	-0.933	38.778	0.015	0.015	0.000	0.000	0.000	0.000
204	A	301	SER	0	-0.031	-0.041	41.424	-0.003	-0.003	0.000	0.000	0.000	0.000
205	A	302	LEU	0	-0.051	-0.022	42.238	0.000	0.000	0.000	0.000	0.000	0.000
206	A	303	ILE	0	-0.021	-0.011	39.196	0.000	0.000	0.000	0.000	0.000	0.000
207	A	304	ASN	0	-0.049	-0.027	42.334	-0.003	-0.003	0.000	0.000	0.000	0.000
208	A	305	PHE	0	0.011	0.003	46.151	-0.002	-0.002	0.000	0.000	0.000	0.000
209	A	306	GLU	-1	-0.828	-0.894	48.876	0.017	0.017	0.000	0.000	0.000	0.000
210	A	307	ALA	0	0.031	0.021	48.500	-0.002	-0.002	0.000	0.000	0.000	0.000
211	A	308	VAL	0	-0.097	-0.055	47.211	-0.002	-0.002	0.000	0.000	0.000	0.000
212	A	309	LYS	1	0.827	0.905	50.515	-0.020	-0.020	0.000	0.000	0.000	0.000
213	A	310	TYR	0	-0.073	-0.058	53.326	-0.001	-0.001	0.000	0.000	0.000	0.000
214	A	311	PHE	0	-0.010	0.007	52.708	-0.002	-0.002	0.000	0.000	0.000	0.000
215	A	312	ASN	0	0.005	0.003	54.521	0.001	0.001	0.000	0.000	0.000	0.000
216	A	313	ASN	0	-0.047	-0.019	50.162	-0.001	-0.001	0.000	0.000	0.000	0.000
217	A	314	GLU	-1	-0.758	-0.883	50.859	0.020	0.020	0.000	0.000	0.000	0.000
218	A	315	LYS	1	0.999	1.007	50.100	-0.011	-0.011	0.000	0.000	0.000	0.000
219	A	316	TYR	0	0.032	0.027	46.548	0.000	0.000	0.000	0.000	0.000	0.000
220	A	317	LEU	0	-0.009	-0.016	44.841	-0.002	-0.002	0.000	0.000	0.000	0.000
221	A	318	ALA	0	0.019	0.016	45.496	0.002	0.002	0.000	0.000	0.000	0.000
222	A	319	ASP	-1	-0.892	-0.961	46.313	0.014	0.014	0.000	0.000	0.000	0.000
223	A	320	LYS	1	0.950	0.988	42.139	-0.001	-0.001	0.000	0.000	0.000	0.000
224	A	321	TYR	0	0.009	0.015	39.295	0.000	0.000	0.000	0.000	0.000	0.000
225	A	322	ASN	0	0.018	0.001	41.611	0.005	0.005	0.000	0.000	0.000	0.000
226	A	323	GLY	0	0.033	0.012	42.676	0.002	0.002	0.000	0.000	0.000	0.000
227	A	324	SER	0	-0.064	-0.031	37.889	-0.001	-0.001	0.000	0.000	0.000	0.000
228	A	325	LEU	0	0.020	0.008	37.807	0.003	0.003	0.000	0.000	0.000	0.000
229	A	326	MET	0	-0.054	-0.017	38.998	0.004	0.004	0.000	0.000	0.000	0.000
230	A	327	ASN	0	0.015	0.005	36.431	0.001	0.001	0.000	0.000	0.000	0.000
231	A	328	TYR	0	-0.008	-0.003	32.016	0.002	0.002	0.000	0.000	0.000	0.000
232	A	329	ARG	1	0.910	0.946	35.013	-0.030	-0.030	0.000	0.000	0.000	0.000
233	A	330	ASP	-1	-0.811	-0.901	36.944	0.034	0.034	0.000	0.000	0.000	0.000
234	A	331	SER	0	-0.016	0.010	31.392	0.001	0.001	0.000	0.000	0.000	0.000
235	A	332	GLN	0	0.039	0.012	31.316	0.005	0.005	0.000	0.000	0.000	0.000
236	A	333	ILE	0	-0.012	-0.006	33.391	0.007	0.007	0.000	0.000	0.000	0.000
237	A	334	LYS	1	0.905	0.948	33.147	-0.028	-0.028	0.000	0.000	0.000	0.000
238	A	335	VAL	0	-0.022	0.009	28.309	0.005	0.005	0.000	0.000	0.000	0.000
239	A	336	SER	0	0.042	0.021	30.612	0.011	0.011	0.000	0.000	0.000	0.000
240	A	337	GLN	0	0.001	-0.005	33.179	0.002	0.002	0.000	0.000	0.000	0.000
241	A	338	SER	0	-0.007	-0.022	29.387	0.006	0.006	0.000	0.000	0.000	0.000
242	A	339	LEU	0	-0.056	-0.017	28.383	0.008	0.008	0.000	0.000	0.000	0.000
243	A	340	ALA	0	0.036	0.023	30.443	0.005	0.005	0.000	0.000	0.000	0.000
244	A	341	PHE	0	0.011	0.014	30.101	0.001	0.001	0.000	0.000	0.000	0.000
245	A	342	LEU	0	-0.017	-0.004	25.352	0.001	0.001	0.000	0.000	0.000	0.000
246	A	343	ASN	0	0.046	0.007	29.615	0.005	0.005	0.000	0.000	0.000	0.000
247	A	344	SER	0	-0.002	-0.011	31.207	0.000	0.000	0.000	0.000	0.000	0.000
248	A	345	GLY	0	0.006	0.005	32.041	-0.003	-0.003	0.000	0.000	0.000	0.000
249	A	346	GLN	0	-0.024	-0.037	25.582	-0.003	-0.003	0.000	0.000	0.000	0.000
250	A	347	ASN	0	0.025	0.013	30.546	0.004	0.004	0.000	0.000	0.000	0.000
251	A	348	LEU	0	0.012	0.024	33.814	-0.002	-0.002	0.000	0.000	0.000	0.000
252	A	349	ILE	0	-0.003	0.012	29.632	-0.003	-0.003	0.000	0.000	0.000	0.000
253	A	350	PHE	0	0.031	0.008	28.770	0.000	0.000	0.000	0.000	0.000	0.000
254	A	351	THR	0	-0.014	-0.007	33.947	-0.004	-0.004	0.000	0.000	0.000	0.000
255	A	352	THR	0	-0.037	-0.025	36.481	-0.004	-0.004	0.000	0.000	0.000	0.000
256	A	353	ALA	0	0.015	0.020	34.789	-0.004	-0.004	0.000	0.000	0.000	0.000
257	A	354	LEU	0	-0.004	-0.007	35.721	-0.002	-0.002	0.000	0.000	0.000	0.000
258	A	355	THR	0	-0.014	-0.014	38.564	-0.004	-0.004	0.000	0.000	0.000	0.000
259	A	356	ALA	0	-0.015	-0.009	39.692	-0.004	-0.004	0.000	0.000	0.000	0.000
260	A	357	MET	0	-0.003	0.003	35.985	-0.002	-0.002	0.000	0.000	0.000	0.000
261	A	358	MET	0	0.026	0.024	41.104	-0.003	-0.003	0.000	0.000	0.000	0.000
262	A	359	TYR	0	0.014	0.013	44.007	-0.003	-0.003	0.000	0.000	0.000	0.000
263	A	360	MET	0	-0.018	-0.009	40.316	-0.002	-0.002	0.000	0.000	0.000	0.000
264	A	361	GLY	0	0.053	0.023	44.514	-0.002	-0.002	0.000	0.000	0.000	0.000
265	A	362	CYS	0	-0.041	-0.026	45.603	-0.002	-0.002	0.000	0.000	0.000	0.000
266	A	363	THR	0	-0.068	-0.043	47.662	-0.003	-0.003	0.000	0.000	0.000	0.000
267	A	364	GLY	0	0.043	0.018	47.704	-0.002	-0.002	0.000	0.000	0.000	0.000
268	A	365	VAL	0	-0.029	-0.012	48.708	-0.001	-0.001	0.000	0.000	0.000	0.000
269	A	366	ILE	0	-0.029	-0.012	51.141	-0.002	-0.002	0.000	0.000	0.000	0.000
270	A	367	GLY	0	-0.012	-0.002	52.260	-0.002	-0.002	0.000	0.000	0.000	0.000
271	A	368	GLY	0	-0.006	0.007	52.976	-0.001	-0.001	0.000	0.000	0.000	0.000
272	A	369	ASN	0	-0.105	-0.058	47.847	0.001	0.001	0.000	0.000	0.000	0.000
273	A	370	LEU	0	-0.056	-0.011	44.335	0.003	0.003	0.000	0.000	0.000	0.000
274	A	371	THR	0	-0.033	-0.042	47.190	-0.003	-0.003	0.000	0.000	0.000	0.000
275	A	372	VAL	0	0.046	0.008	48.361	0.002	0.002	0.000	0.000	0.000	0.000
276	A	373	GLY	0	0.028	0.014	46.831	0.002	0.002	0.000	0.000	0.000	0.000
277	A	374	ASP	-1	-0.767	-0.887	43.856	0.073	0.073	0.000	0.000	0.000	0.000
278	A	375	LEU	0	0.003	0.008	43.151	0.003	0.003	0.000	0.000	0.000	0.000
279	A	376	VAL	0	-0.004	0.001	42.195	0.004	0.004	0.000	0.000	0.000	0.000
280	A	377	LEU	0	-0.052	-0.010	38.297	0.007	0.007	0.000	0.000	0.000	0.000
281	A	378	ILE	0	-0.013	-0.004	38.543	0.007	0.007	0.000	0.000	0.000	0.000
282	A	379	ASN	0	0.001	0.008	37.637	0.004	0.004	0.000	0.000	0.000	0.000
283	A	380	GLN	0	-0.003	-0.018	37.010	0.003	0.003	0.000	0.000	0.000	0.000
284	A	381	LEU	0	0.012	0.006	33.624	0.010	0.010	0.000	0.000	0.000	0.000
285	A	382	VAL	0	0.016	0.002	32.682	0.011	0.011	0.000	0.000	0.000	0.000
286	A	383	PHE	0	0.006	0.008	32.119	0.011	0.011	0.000	0.000	0.000	0.000
287	A	384	GLN	0	-0.055	-0.030	30.763	0.005	0.005	0.000	0.000	0.000	0.000
288	A	385	LEU	0	-0.015	-0.006	27.199	0.017	0.017	0.000	0.000	0.000	0.000
289	A	386	SER	0	-0.020	-0.026	27.263	0.015	0.015	0.000	0.000	0.000	0.000
290	A	387	VAL	0	-0.004	-0.003	27.536	0.013	0.013	0.000	0.000	0.000	0.000
291	A	388	PRO	0	-0.014	-0.023	23.436	0.015	0.015	0.000	0.000	0.000	0.000
292	A	389	LEU	0	0.006	0.004	22.252	0.031	0.031	0.000	0.000	0.000	0.000
293	A	390	ASN	0	-0.002	0.007	23.093	-0.001	-0.001	0.000	0.000	0.000	0.000
294	A	391	PHE	0	0.001	0.009	21.115	0.006	0.006	0.000	0.000	0.000	0.000
295	A	392	LEU	0	0.013	0.000	16.423	0.030	0.030	0.000	0.000	0.000	0.000
296	A	393	GLY	0	0.036	0.014	18.531	0.015	0.015	0.000	0.000	0.000	0.000
297	A	394	SER	0	-0.055	-0.040	19.506	-0.033	-0.033	0.000	0.000	0.000	0.000
298	A	395	VAL	0	-0.002	0.011	13.260	0.027	0.027	0.000	0.000	0.000	0.000
299	A	396	TYR	0	0.053	0.015	13.477	-0.037	-0.037	0.000	0.000	0.000	0.000
300	A	397	ARG	1	0.863	0.920	12.311	-0.230	-0.230	0.000	0.000	0.000	0.000
301	A	398	ASP	-1	-0.794	-0.889	12.167	0.420	0.420	0.000	0.000	0.000	0.000
302	A	399	LEU	0	-0.001	0.012	8.515	0.096	0.096	0.000	0.000	0.000	0.000
303	A	400	LYS	1	0.930	0.976	7.592	-0.111	-0.111	0.000	0.000	0.000	0.000
304	A	401	GLN	0	-0.014	-0.013	7.841	-0.042	-0.042	0.000	0.000	0.000	0.000
305	A	402	SER	0	-0.020	-0.031	7.772	-0.041	-0.041	0.000	0.000	0.000	0.000
306	A	403	LEU	0	-0.024	-0.012	2.304	-1.204	-0.352	1.738	-0.628	-1.962	0.004
307	A	404	ILE	0	0.054	0.040	3.513	-0.557	0.265	0.018	-0.314	-0.526	-0.002
308	A	405	ASP	-1	-0.778	-0.841	5.734	-0.014	-0.014	0.000	0.000	0.000	0.000
309	A	406	MET	0	-0.028	-0.002	2.344	-1.086	-0.108	1.034	-0.387	-1.626	0.001
310	A	407	GLU	-1	-0.877	-0.902	1.574	-36.647	-42.920	22.504	-10.380	-5.851	-0.079
311	A	408	THR	0	-0.043	-0.049	4.653	-0.159	-0.023	0.000	-0.023	-0.113	0.000
312	A	409	LEU	0	-0.008	0.006	7.885	0.001	0.001	0.000	0.000	0.000	0.000
313	A	410	PHE	0	-0.009	-0.019	2.203	-1.061	0.875	2.146	-1.622	-2.460	-0.003
314	A	411	LYN	0	0.024	0.030	6.844	-0.382	-0.382	0.000	0.000	0.000	0.000
315	A	412	LEU	0	-0.030	-0.024	9.249	-0.108	-0.108	0.000	0.000	0.000	0.000
316	A	413	ARG	1	0.880	0.945	9.193	-1.315	-1.315	0.000	0.000	0.000	0.000
317	A	414	LYS	1	0.958	0.992	9.056	1.303	1.303	0.000	0.000	0.000	0.000
318	A	415	ASN	0	-0.047	-0.010	10.674	-0.242	-0.242	0.000	0.000	0.000	0.000
319	A	416	GLU	-1	-0.769	-0.870	14.423	-0.140	-0.140	0.000	0.000	0.000	0.000
320	A	417	VAL	0	-0.013	-0.012	16.644	-0.001	-0.001	0.000	0.000	0.000	0.000
321	A	418	LYS	1	0.868	0.931	19.767	0.209	0.209	0.000	0.000	0.000	0.000
322	A	419	ILE	0	0.019	0.024	22.778	-0.005	-0.005	0.000	0.000	0.000	0.000
323	A	420	LYS	1	0.868	0.924	21.230	0.014	0.014	0.000	0.000	0.000	0.000
324	A	421	ASN	0	0.019	0.019	26.115	-0.014	-0.014	0.000	0.000	0.000	0.000
325	A	422	ALA	0	0.046	0.025	27.658	-0.006	-0.006	0.000	0.000	0.000	0.000
326	A	423	GLU	-1	-0.828	-0.908	29.237	-0.017	-0.017	0.000	0.000	0.000	0.000
327	A	424	ARG	1	0.790	0.872	30.287	0.016	0.016	0.000	0.000	0.000	0.000
328	A	425	PRO	0	0.008	0.030	30.022	-0.003	-0.003	0.000	0.000	0.000	0.000
329	A	426	LEU	0	0.001	-0.009	33.181	0.006	0.006	0.000	0.000	0.000	0.000
330	A	427	MET	0	0.001	-0.008	35.118	0.004	0.004	0.000	0.000	0.000	0.000
331	A	428	LEU	0	0.010	-0.016	37.419	-0.003	-0.003	0.000	0.000	0.000	0.000
332	A	429	PRO	0	0.029	0.039	41.213	0.003	0.003	0.000	0.000	0.000	0.000
333	A	430	GLU	-1	-0.892	-0.939	42.867	0.030	0.030	0.000	0.000	0.000	0.000
334	A	431	ASN	0	-0.056	-0.034	44.122	0.004	0.004	0.000	0.000	0.000	0.000
335	A	432	VAL	0	0.001	0.007	46.858	-0.002	-0.002	0.000	0.000	0.000	0.000
336	A	433	PRO	0	-0.061	-0.016	47.415	0.002	0.002	0.000	0.000	0.000	0.000
337	A	434	TYR	0	0.012	-0.018	42.650	-0.001	-0.001	0.000	0.000	0.000	0.000
338	A	435	ASP	-1	-0.848	-0.912	46.264	0.002	0.002	0.000	0.000	0.000	0.000
339	A	436	ILE	0	0.025	-0.009	42.187	0.001	0.001	0.000	0.000	0.000	0.000
340	A	437	THR	0	-0.039	-0.025	44.209	-0.002	-0.002	0.000	0.000	0.000	0.000
341	A	438	PHE	0	-0.004	-0.008	40.782	-0.001	-0.001	0.000	0.000	0.000	0.000
342	A	439	GLU	-1	-0.717	-0.831	43.519	-0.031	-0.031	0.000	0.000	0.000	0.000
343	A	440	ASN	0	0.006	-0.024	43.329	-0.002	-0.002	0.000	0.000	0.000	0.000
344	A	441	VAL	0	-0.007	0.013	39.672	-0.005	-0.005	0.000	0.000	0.000	0.000
345	A	442	THR	0	-0.069	-0.034	40.010	0.001	0.001	0.000	0.000	0.000	0.000
346	A	443	PHE	0	0.038	0.010	32.615	-0.002	-0.002	0.000	0.000	0.000	0.000
347	A	444	GLY	0	0.010	0.013	35.470	0.004	0.004	0.000	0.000	0.000	0.000
348	A	445	TYR	0	-0.001	0.019	31.649	0.000	0.000	0.000	0.000	0.000	0.000
349	A	446	HIS	0	0.009	0.006	29.042	-0.001	-0.001	0.000	0.000	0.000	0.000
350	A	447	PRO	0	0.028	0.007	30.931	0.009	0.009	0.000	0.000	0.000	0.000
351	A	448	ASP	-1	-0.785	-0.857	33.955	-0.108	-0.108	0.000	0.000	0.000	0.000
352	A	449	ARG	1	0.793	0.867	33.819	0.108	0.108	0.000	0.000	0.000	0.000
353	A	450	LYS	1	0.877	0.920	37.155	0.091	0.091	0.000	0.000	0.000	0.000
354	A	451	ILE	0	-0.025	-0.020	37.295	0.004	0.004	0.000	0.000	0.000	0.000
355	A	452	LEU	0	-0.014	0.002	40.070	0.005	0.005	0.000	0.000	0.000	0.000
356	A	453	LYS	1	0.837	0.915	41.427	0.047	0.047	0.000	0.000	0.000	0.000
357	A	454	ASN	0	0.020	0.009	43.436	0.004	0.004	0.000	0.000	0.000	0.000
358	A	455	ALA	0	0.009	0.021	44.490	0.003	0.003	0.000	0.000	0.000	0.000
359	A	456	SER	0	0.011	0.000	45.306	-0.001	-0.001	0.000	0.000	0.000	0.000
360	A	457	PHE	0	0.017	0.017	44.322	0.001	0.001	0.000	0.000	0.000	0.000
361	A	458	THR	0	0.023	0.017	47.808	-0.001	-0.001	0.000	0.000	0.000	0.000
362	A	459	ILE	0	0.002	0.009	44.935	0.000	0.000	0.000	0.000	0.000	0.000
363	A	460	PRO	0	0.042	0.020	48.579	0.001	0.001	0.000	0.000	0.000	0.000
364	A	461	ALA	0	0.063	0.027	49.728	0.002	0.002	0.000	0.000	0.000	0.000
365	A	462	GLY	0	-0.064	-0.037	50.084	0.000	0.000	0.000	0.000	0.000	0.000
366	A	463	TRP	0	-0.014	0.004	51.836	0.000	0.000	0.000	0.000	0.000	0.000
367	A	464	LYS	1	0.816	0.905	51.021	-0.013	-0.013	0.000	0.000	0.000	0.000
368	A	465	THR	0	0.003	-0.012	49.287	-0.003	-0.003	0.000	0.000	0.000	0.000
369	A	466	ALA	0	0.002	0.001	49.768	0.002	0.002	0.000	0.000	0.000	0.000
370	A	467	ILE	0	-0.035	-0.013	45.775	-0.003	-0.003	0.000	0.000	0.000	0.000
371	A	468	VAL	0	0.034	0.008	48.193	0.001	0.001	0.000	0.000	0.000	0.000
372	A	469	GLY	0	0.080	0.033	49.783	-0.003	-0.003	0.000	0.000	0.000	0.000
373	A	470	SER	0	0.048	0.041	49.158	0.002	0.002	0.000	0.000	0.000	0.000
374	A	471	SER	0	0.020	0.003	45.517	0.001	0.001	0.000	0.000	0.000	0.000
375	A	472	GLY	0	-0.003	-0.004	43.962	-0.001	-0.001	0.000	0.000	0.000	0.000
376	A	473	SER	0	-0.029	-0.019	45.005	-0.003	-0.003	0.000	0.000	0.000	0.000
377	A	474	GLY	0	0.021	0.009	42.243	-0.001	-0.001	0.000	0.000	0.000	0.000
378	A	475	LYS	1	0.900	0.971	42.046	0.009	0.009	0.000	0.000	0.000	0.000
379	A	476	SER	0	0.030	0.011	39.990	0.002	0.002	0.000	0.000	0.000	0.000
380	A	477	THR	0	-0.100	-0.065	37.578	-0.001	-0.001	0.000	0.000	0.000	0.000
381	A	478	ILE	0	0.032	0.026	37.778	0.001	0.001	0.000	0.000	0.000	0.000
382	A	479	LEU	0	0.056	0.036	36.861	0.001	0.001	0.000	0.000	0.000	0.000
383	A	480	LYS	1	0.883	0.934	33.648	0.015	0.015	0.000	0.000	0.000	0.000
384	A	481	LEU	0	0.001	0.006	33.788	0.001	0.001	0.000	0.000	0.000	0.000
385	A	482	VAL	0	0.041	0.021	35.497	0.001	0.001	0.000	0.000	0.000	0.000
386	A	483	PHE	0	-0.015	-0.009	31.191	0.005	0.005	0.000	0.000	0.000	0.000
387	A	484	ARG	1	0.826	0.890	29.622	0.019	0.019	0.000	0.000	0.000	0.000
388	A	485	PHE	0	-0.021	-0.009	28.598	0.005	0.005	0.000	0.000	0.000	0.000
389	A	486	TYR	0	-0.041	-0.037	28.484	-0.005	-0.005	0.000	0.000	0.000	0.000
390	A	487	ASP	-1	-0.744	-0.841	30.695	-0.029	-0.029	0.000	0.000	0.000	0.000
391	A	488	PRO	0	-0.043	-0.018	32.409	-0.007	-0.007	0.000	0.000	0.000	0.000
392	A	489	GLU	-1	-0.843	-0.892	34.614	-0.091	-0.091	0.000	0.000	0.000	0.000
393	A	490	SER	0	-0.019	-0.027	35.573	-0.006	-0.006	0.000	0.000	0.000	0.000
394	A	491	GLY	0	0.031	0.024	39.017	0.005	0.005	0.000	0.000	0.000	0.000
395	A	492	ARG	1	0.779	0.858	38.853	0.027	0.027	0.000	0.000	0.000	0.000
396	A	493	ILE	0	0.004	0.001	37.775	0.001	0.001	0.000	0.000	0.000	0.000
397	A	494	LEU	0	-0.041	-0.011	39.520	0.001	0.001	0.000	0.000	0.000	0.000
398	A	495	ILE	0	-0.002	0.001	39.440	0.002	0.002	0.000	0.000	0.000	0.000
399	A	496	ASN	0	-0.019	-0.019	42.864	0.003	0.003	0.000	0.000	0.000	0.000
400	A	497	GLY	0	0.006	0.010	45.645	0.000	0.000	0.000	0.000	0.000	0.000
401	A	498	ARG	1	0.831	0.922	39.549	0.004	0.004	0.000	0.000	0.000	0.000
402	A	499	ASP	-1	-0.773	-0.908	37.126	-0.027	-0.027	0.000	0.000	0.000	0.000
403	A	500	ILE	0	-0.016	-0.006	35.550	0.004	0.004	0.000	0.000	0.000	0.000
404	A	501	LYS	1	0.805	0.882	32.807	0.056	0.056	0.000	0.000	0.000	0.000
405	A	502	GLU	-1	-0.850	-0.907	32.887	-0.016	-0.016	0.000	0.000	0.000	0.000
406	A	503	TYR	0	-0.034	-0.025	34.857	0.005	0.005	0.000	0.000	0.000	0.000
407	A	504	ASP	-1	-0.815	-0.913	30.085	0.060	0.060	0.000	0.000	0.000	0.000
408	A	505	ILE	0	-0.045	-0.021	27.398	0.000	0.000	0.000	0.000	0.000	0.000
409	A	506	ASP	-1	-0.869	-0.931	27.416	0.097	0.097	0.000	0.000	0.000	0.000
410	A	507	ALA	0	-0.014	-0.016	30.912	0.003	0.003	0.000	0.000	0.000	0.000
411	A	508	LEU	0	0.007	0.009	33.527	0.000	0.000	0.000	0.000	0.000	0.000
412	A	509	ARG	1	0.806	0.896	27.249	-0.056	-0.056	0.000	0.000	0.000	0.000
413	A	510	LYS	1	0.926	0.971	34.239	-0.087	-0.087	0.000	0.000	0.000	0.000
414	A	511	VAL	0	0.033	0.022	35.778	0.002	0.002	0.000	0.000	0.000	0.000
415	A	512	ILE	0	0.016	0.029	36.557	-0.004	-0.004	0.000	0.000	0.000	0.000
416	A	513	GLY	0	-0.001	-0.004	37.925	0.008	0.008	0.000	0.000	0.000	0.000
417	A	514	VAL	0	-0.020	-0.022	37.080	-0.006	-0.006	0.000	0.000	0.000	0.000
418	A	515	VAL	0	0.021	0.022	39.780	0.006	0.006	0.000	0.000	0.000	0.000
419	A	516	PRO	0	0.006	-0.001	37.841	-0.005	-0.005	0.000	0.000	0.000	0.000
420	A	517	GLN	0	0.055	0.045	40.095	0.000	0.000	0.000	0.000	0.000	0.000
421	A	518	ASP	-1	-0.817	-0.899	39.488	0.046	0.046	0.000	0.000	0.000	0.000
422	A	519	THR	0	-0.026	-0.010	38.495	0.003	0.003	0.000	0.000	0.000	0.000
423	A	520	PRO	0	-0.025	-0.004	33.996	0.001	0.001	0.000	0.000	0.000	0.000
424	A	521	LEU	0	0.019	0.008	35.904	0.001	0.001	0.000	0.000	0.000	0.000
425	A	522	PHE	0	-0.020	-0.010	30.304	0.005	0.005	0.000	0.000	0.000	0.000
426	A	523	ASN	0	-0.052	-0.035	30.544	-0.013	-0.013	0.000	0.000	0.000	0.000
427	A	524	ASP	-1	-0.818	-0.897	32.906	0.167	0.167	0.000	0.000	0.000	0.000
428	A	525	THR	0	0.010	0.000	35.198	-0.012	-0.012	0.000	0.000	0.000	0.000
429	A	526	ILE	0	0.001	0.000	38.498	0.000	0.000	0.000	0.000	0.000	0.000
430	A	527	TRP	0	-0.006	0.000	40.008	-0.001	-0.001	0.000	0.000	0.000	0.000
431	A	528	GLU	-1	-0.802	-0.917	35.705	0.129	0.129	0.000	0.000	0.000	0.000
432	A	529	ASN	0	-0.090	-0.050	36.287	-0.002	-0.002	0.000	0.000	0.000	0.000
433	A	530	VAL	0	0.010	0.002	37.800	-0.004	-0.004	0.000	0.000	0.000	0.000
434	A	531	LYS	1	0.896	0.960	37.728	-0.117	-0.117	0.000	0.000	0.000	0.000
435	A	532	PHE	0	-0.036	-0.023	30.399	0.002	0.002	0.000	0.000	0.000	0.000
436	A	533	GLY	0	-0.049	-0.014	35.371	0.000	0.000	0.000	0.000	0.000	0.000
437	A	534	ARG	1	0.681	0.811	36.997	-0.084	-0.084	0.000	0.000	0.000	0.000
438	A	535	ILE	0	0.030	0.019	32.572	0.000	0.000	0.000	0.000	0.000	0.000
439	A	536	ASP	-1	-0.909	-0.960	36.035	0.101	0.101	0.000	0.000	0.000	0.000
440	A	537	ALA	0	-0.016	0.011	38.188	-0.003	-0.003	0.000	0.000	0.000	0.000
441	A	538	THR	0	0.013	-0.003	41.488	0.005	0.005	0.000	0.000	0.000	0.000
442	A	539	ASP	-1	-0.843	-0.942	44.212	0.094	0.094	0.000	0.000	0.000	0.000
443	A	540	GLU	-1	-0.921	-0.960	45.456	0.060	0.060	0.000	0.000	0.000	0.000
444	A	541	GLU	-1	-0.793	-0.861	44.436	0.072	0.072	0.000	0.000	0.000	0.000
445	A	542	VAL	0	0.006	-0.002	42.255	-0.003	-0.003	0.000	0.000	0.000	0.000
446	A	543	ILE	0	-0.033	-0.007	45.182	-0.002	-0.002	0.000	0.000	0.000	0.000
447	A	544	THR	0	0.030	0.001	48.704	-0.003	-0.003	0.000	0.000	0.000	0.000
448	A	545	VAL	0	-0.055	-0.014	45.388	-0.004	-0.004	0.000	0.000	0.000	0.000
449	A	546	VAL	0	0.003	-0.003	46.038	-0.003	-0.003	0.000	0.000	0.000	0.000
450	A	547	GLU	-1	-0.943	-0.978	48.499	0.051	0.051	0.000	0.000	0.000	0.000
451	A	548	LYS	1	0.965	0.989	50.264	-0.052	-0.052	0.000	0.000	0.000	0.000
452	A	549	ALA	0	-0.008	0.010	48.300	-0.003	-0.003	0.000	0.000	0.000	0.000
453	A	550	GLN	0	-0.056	-0.041	50.333	-0.002	-0.002	0.000	0.000	0.000	0.000
454	A	551	LEU	0	-0.016	-0.012	45.518	-0.001	-0.001	0.000	0.000	0.000	0.000
455	A	552	ALA	0	0.036	0.018	50.145	0.002	0.002	0.000	0.000	0.000	0.000
456	A	553	PRO	0	0.017	-0.006	51.951	0.001	0.001	0.000	0.000	0.000	0.000
457	A	554	LEU	0	0.016	0.028	45.599	0.000	0.000	0.000	0.000	0.000	0.000
458	A	555	ILE	0	-0.025	-0.018	47.213	0.001	0.001	0.000	0.000	0.000	0.000
459	A	556	LYS	1	0.901	0.953	49.786	-0.058	-0.058	0.000	0.000	0.000	0.000
460	A	557	LYS	1	0.857	0.922	50.429	-0.050	-0.050	0.000	0.000	0.000	0.000
461	A	558	LEU	0	-0.009	0.002	45.743	0.000	0.000	0.000	0.000	0.000	0.000
462	A	559	PRO	0	0.019	0.009	48.729	0.001	0.001	0.000	0.000	0.000	0.000
463	A	560	GLN	0	-0.003	-0.005	43.849	0.003	0.003	0.000	0.000	0.000	0.000
464	A	561	GLY	0	0.032	0.026	45.899	0.003	0.003	0.000	0.000	0.000	0.000
465	A	562	PHE	0	0.021	-0.003	44.344	0.001	0.001	0.000	0.000	0.000	0.000
466	A	563	ASP	-1	-0.869	-0.932	41.873	0.104	0.104	0.000	0.000	0.000	0.000
467	A	564	THR	0	-0.049	-0.040	41.301	0.004	0.004	0.000	0.000	0.000	0.000
468	A	565	ILE	0	0.000	0.006	36.405	0.002	0.002	0.000	0.000	0.000	0.000
469	A	566	VAL	0	-0.013	-0.002	38.284	-0.007	-0.007	0.000	0.000	0.000	0.000
470	A	567	GLY	0	0.002	-0.004	35.998	0.008	0.008	0.000	0.000	0.000	0.000
471	A	568	GLU	-1	-0.893	-0.930	30.181	0.139	0.139	0.000	0.000	0.000	0.000
472	A	569	ARG	1	0.829	0.906	29.682	-0.161	-0.161	0.000	0.000	0.000	0.000
473	A	570	GLY	0	0.029	0.020	34.865	0.008	0.008	0.000	0.000	0.000	0.000
474	A	571	LEU	0	-0.017	0.001	38.147	-0.006	-0.006	0.000	0.000	0.000	0.000
475	A	572	MET	0	-0.009	-0.008	40.311	0.002	0.002	0.000	0.000	0.000	0.000
476	A	573	ILE	0	0.014	0.004	42.367	-0.002	-0.002	0.000	0.000	0.000	0.000
477	A	574	SER	0	0.007	-0.027	44.472	-0.002	-0.002	0.000	0.000	0.000	0.000
478	A	575	GLY	0	0.074	0.024	44.974	0.003	0.003	0.000	0.000	0.000	0.000
479	A	576	GLY	0	0.069	0.017	46.054	0.001	0.001	0.000	0.000	0.000	0.000
480	A	577	GLU	-1	-0.811	-0.862	46.846	0.050	0.050	0.000	0.000	0.000	0.000
481	A	578	LYS	1	0.824	0.882	39.742	-0.052	-0.052	0.000	0.000	0.000	0.000
482	A	579	GLN	0	-0.015	-0.016	42.683	0.007	0.007	0.000	0.000	0.000	0.000
483	A	580	ARG	1	0.862	0.940	44.625	-0.043	-0.043	0.000	0.000	0.000	0.000
484	A	581	LEU	0	0.033	0.019	40.184	0.001	0.001	0.000	0.000	0.000	0.000
485	A	582	ALA	0	-0.006	0.002	40.719	0.004	0.004	0.000	0.000	0.000	0.000
486	A	583	ILE	0	0.006	0.003	41.901	0.001	0.001	0.000	0.000	0.000	0.000
487	A	584	ALA	0	0.036	0.007	44.014	0.000	0.000	0.000	0.000	0.000	0.000
488	A	585	ARG	1	0.801	0.895	36.862	-0.088	-0.088	0.000	0.000	0.000	0.000
489	A	586	VAL	0	-0.013	-0.016	40.421	0.003	0.003	0.000	0.000	0.000	0.000
490	A	587	LEU	0	-0.025	-0.008	42.105	-0.001	-0.001	0.000	0.000	0.000	0.000
491	A	588	LEU	0	-0.005	0.009	41.199	0.000	0.000	0.000	0.000	0.000	0.000
492	A	589	LYS	1	0.790	0.894	35.520	-0.069	-0.069	0.000	0.000	0.000	0.000
493	A	590	ASN	0	0.003	0.019	40.573	-0.004	-0.004	0.000	0.000	0.000	0.000
494	A	591	ALA	0	0.010	0.017	40.708	-0.002	-0.002	0.000	0.000	0.000	0.000
495	A	592	ARG	1	0.889	0.936	42.439	-0.032	-0.032	0.000	0.000	0.000	0.000
496	A	593	ILE	0	0.016	0.015	40.989	-0.004	-0.004	0.000	0.000	0.000	0.000
497	A	594	MET	0	-0.021	-0.001	42.427	0.006	0.006	0.000	0.000	0.000	0.000
498	A	595	PHE	0	0.036	0.008	40.963	-0.005	-0.005	0.000	0.000	0.000	0.000
499	A	596	PHE	0	0.006	-0.002	43.056	0.005	0.005	0.000	0.000	0.000	0.000
500	A	597	ASP	-1	-0.916	-0.968	39.539	0.007	0.007	0.000	0.000	0.000	0.000
501	A	598	GLU	-1	-0.758	-0.881	42.600	0.003	0.003	0.000	0.000	0.000	0.000
502	A	599	ALA	0	-0.051	-0.020	44.435	0.001	0.001	0.000	0.000	0.000	0.000
503	A	600	THR	0	-0.011	-0.029	45.425	0.004	0.004	0.000	0.000	0.000	0.000
504	A	601	SER	0	-0.008	-0.002	45.501	-0.001	-0.001	0.000	0.000	0.000	0.000
505	A	602	ALA	0	-0.035	-0.019	47.087	0.001	0.001	0.000	0.000	0.000	0.000
506	A	603	LEU	0	-0.010	0.000	47.333	-0.002	-0.002	0.000	0.000	0.000	0.000
507	A	604	ASP	-1	-0.785	-0.863	49.842	0.024	0.024	0.000	0.000	0.000	0.000
508	A	605	THR	0	0.054	0.014	53.391	0.001	0.001	0.000	0.000	0.000	0.000
509	A	606	HIS	0	-0.036	-0.014	56.253	0.000	0.000	0.000	0.000	0.000	0.000
510	A	607	THR	0	-0.054	-0.054	50.309	0.002	0.002	0.000	0.000	0.000	0.000
511	A	608	GLU	-1	-0.778	-0.863	52.164	0.015	0.015	0.000	0.000	0.000	0.000
512	A	609	GLN	0	0.044	0.027	53.396	0.001	0.001	0.000	0.000	0.000	0.000
513	A	610	ALA	0	-0.053	-0.023	54.550	0.000	0.000	0.000	0.000	0.000	0.000
514	A	611	LEU	0	-0.005	-0.007	48.610	0.001	0.001	0.000	0.000	0.000	0.000
515	A	612	LEU	0	0.050	0.026	51.955	0.001	0.001	0.000	0.000	0.000	0.000
516	A	613	ARG	1	0.918	0.977	53.707	-0.026	-0.026	0.000	0.000	0.000	0.000
517	A	614	THR	0	-0.004	-0.009	51.758	0.001	0.001	0.000	0.000	0.000	0.000
518	A	615	ILE	0	0.006	0.003	48.748	0.002	0.002	0.000	0.000	0.000	0.000
519	A	616	ARG	1	0.901	0.935	51.494	-0.021	-0.021	0.000	0.000	0.000	0.000
520	A	617	ASP	-1	-0.898	-0.935	54.567	0.026	0.026	0.000	0.000	0.000	0.000
521	A	618	ASN	0	-0.090	-0.050	50.453	0.002	0.002	0.000	0.000	0.000	0.000
522	A	619	PHE	0	-0.050	-0.028	46.744	0.002	0.002	0.000	0.000	0.000	0.000
523	A	620	THR	0	0.009	-0.007	51.656	-0.003	-0.003	0.000	0.000	0.000	0.000
524	A	621	SER	0	0.023	0.013	53.339	0.001	0.001	0.000	0.000	0.000	0.000
525	A	622	GLY	0	0.038	0.042	53.321	-0.001	-0.001	0.000	0.000	0.000	0.000
526	A	623	SER	0	-0.023	-0.020	51.800	0.002	0.002	0.000	0.000	0.000	0.000
527	A	624	ARG	1	0.838	0.913	45.779	-0.039	-0.039	0.000	0.000	0.000	0.000
528	A	625	THR	0	-0.034	0.008	45.907	-0.001	-0.001	0.000	0.000	0.000	0.000
529	A	626	SER	0	0.007	-0.008	46.608	0.004	0.004	0.000	0.000	0.000	0.000
530	A	627	VAL	0	-0.019	-0.011	44.491	-0.003	-0.003	0.000	0.000	0.000	0.000
531	A	628	TYR	0	0.035	0.010	45.501	0.002	0.002	0.000	0.000	0.000	0.000
532	A	629	ILE	0	-0.029	-0.004	42.705	-0.004	-0.004	0.000	0.000	0.000	0.000
533	A	630	ALA	0	0.035	0.012	46.125	0.003	0.003	0.000	0.000	0.000	0.000
534	A	631	HIS	1	0.799	0.865	48.112	-0.004	-0.004	0.000	0.000	0.000	0.000
535	A	632	ARG	1	0.805	0.885	50.097	-0.007	-0.007	0.000	0.000	0.000	0.000
536	A	633	LEU	0	0.024	0.008	53.148	0.002	0.002	0.000	0.000	0.000	0.000
537	A	634	ARG	1	0.872	0.919	55.094	-0.007	-0.007	0.000	0.000	0.000	0.000
538	A	635	THR	0	-0.065	-0.030	51.609	0.001	0.001	0.000	0.000	0.000	0.000
539	A	636	ILE	0	-0.031	-0.020	51.260	0.002	0.002	0.000	0.000	0.000	0.000
540	A	637	ALA	0	0.021	0.014	54.599	-0.001	-0.001	0.000	0.000	0.000	0.000
541	A	638	ASP	-1	-0.847	-0.908	56.245	0.012	0.012	0.000	0.000	0.000	0.000
542	A	639	ALA	0	-0.030	-0.010	54.151	0.001	0.001	0.000	0.000	0.000	0.000
543	A	640	ASP	-1	-0.861	-0.919	55.124	0.009	0.009	0.000	0.000	0.000	0.000
544	A	641	LYS	1	0.770	0.877	52.030	0.007	0.007	0.000	0.000	0.000	0.000
545	A	642	ILE	0	0.016	0.019	53.380	0.002	0.002	0.000	0.000	0.000	0.000
546	A	643	ILE	0	-0.004	-0.002	49.422	-0.002	-0.002	0.000	0.000	0.000	0.000
547	A	644	VAL	0	0.011	0.015	50.877	0.001	0.001	0.000	0.000	0.000	0.000
548	A	645	LEU	0	-0.050	-0.025	45.860	-0.002	-0.002	0.000	0.000	0.000	0.000
549	A	646	ASP	-1	-0.797	-0.913	49.732	-0.028	-0.028	0.000	0.000	0.000	0.000
550	A	647	ASN	0	-0.024	-0.019	46.696	-0.006	-0.006	0.000	0.000	0.000	0.000
551	A	648	GLY	0	0.091	0.058	44.745	-0.005	-0.005	0.000	0.000	0.000	0.000
552	A	649	ARG	1	0.838	0.899	45.387	0.045	0.045	0.000	0.000	0.000	0.000
553	A	650	VAL	0	0.021	0.010	48.091	0.002	0.002	0.000	0.000	0.000	0.000
554	A	651	ARG	1	0.825	0.919	50.540	0.022	0.022	0.000	0.000	0.000	0.000
555	A	652	GLU	-1	-0.740	-0.872	54.007	-0.018	-0.018	0.000	0.000	0.000	0.000
556	A	653	GLU	-1	-0.842	-0.930	52.296	-0.012	-0.012	0.000	0.000	0.000	0.000
557	A	654	GLY	0	0.043	0.033	56.143	-0.001	-0.001	0.000	0.000	0.000	0.000
558	A	655	LYS	1	0.877	0.922	57.432	-0.002	-0.002	0.000	0.000	0.000	0.000
559	A	656	HIS	0	0.069	0.048	59.643	-0.002	-0.002	0.000	0.000	0.000	0.000
560	A	657	LEU	0	0.033	0.005	60.695	-0.001	-0.001	0.000	0.000	0.000	0.000
561	A	658	GLU	-1	-0.858	-0.916	61.697	-0.006	-0.006	0.000	0.000	0.000	0.000
562	A	659	LEU	0	-0.006	-0.009	56.917	-0.001	-0.001	0.000	0.000	0.000	0.000
563	A	660	LEU	0	-0.042	-0.010	61.619	-0.001	-0.001	0.000	0.000	0.000	0.000
564	A	661	ALA	0	-0.012	-0.001	63.778	-0.001	-0.001	0.000	0.000	0.000	0.000
565	A	662	MET	0	-0.033	-0.003	60.777	-0.001	-0.001	0.000	0.000	0.000	0.000
566	A	663	PRO	0	-0.005	0.000	64.828	0.000	0.000	0.000	0.000	0.000	0.000
567	A	664	GLY	0	0.011	0.001	64.325	-0.001	-0.001	0.000	0.000	0.000	0.000
568	A	665	SER	0	-0.057	-0.023	60.296	-0.002	-0.002	0.000	0.000	0.000	0.000
569	A	666	LEU	0	-0.001	-0.022	53.630	0.000	0.000	0.000	0.000	0.000	0.000
570	A	667	TYR	0	-0.039	-0.048	56.129	0.001	0.001	0.000	0.000	0.000	0.000
571	A	668	ARG	1	0.881	0.920	58.275	0.012	0.012	0.000	0.000	0.000	0.000
572	A	669	GLU	-1	-0.847	-0.879	58.968	-0.013	-0.013	0.000	0.000	0.000	0.000
573	A	670	LEU	0	-0.039	-0.035	53.454	0.001	0.001	0.000	0.000	0.000	0.000
574	A	671	TRP	0	-0.037	-0.027	57.140	0.002	0.002	0.000	0.000	0.000	0.000
575	A	672	THR	0	-0.005	-0.007	59.365	0.001	0.001	0.000	0.000	0.000	0.000
576	A	673	ILE	0	0.012	0.009	56.475	0.000	0.000	0.000	0.000	0.000	0.000
577	A	674	GLN	0	-0.078	-0.051	53.962	0.000	0.000	0.000	0.000	0.000	0.000
578	A	675	GLU	-1	-0.843	-0.920	57.598	0.000	0.000	0.000	0.000	0.000	0.000
579	A	676	ASP	-1	-0.888	-0.942	61.018	-0.006	-0.006	0.000	0.000	0.000	0.000
580	A	677	LEU	0	-0.072	-0.035	53.767	0.001	0.001	0.000	0.000	0.000	0.000
581	A	678	ASP	-1	-0.801	-0.889	57.052	0.004	0.004	0.000	0.000	0.000	0.000
582	A	679	HIS	0	-0.032	-0.007	59.088	0.002	0.002	0.000	0.000	0.000	0.000
583	A	680	LEU	0	0.015	0.009	59.182	0.001	0.001	0.000	0.000	0.000	0.000
584	A	681	GLU	-1	-0.851	-0.904	55.029	0.006	0.006	0.000	0.000	0.000	0.000
585	A	682	ASN	0	-0.074	-0.056	58.467	0.003	0.003	0.000	0.000	0.000	0.000
586	A	683	GLU	-1	-0.838	-0.905	61.125	0.001	0.001	0.000	0.000	0.000	0.000
587	A	684	LEU	0	-0.020	-0.005	57.321	0.000	0.000	0.000	0.000	0.000	0.000
588	A	685	LYS	1	0.854	0.930	58.279	-0.011	-0.011	0.000	0.000	0.000	0.000
589	A	686	ASP	-1	-0.880	-0.947	60.304	0.011	0.011	0.000	0.000	0.000	0.000
590	A	687	GLN	0	-0.013	-0.014	63.880	0.001	0.001	0.000	0.000	0.000	0.000
591	A	688	GLN	0	-0.062	-0.036	56.665	-0.001	-0.001	0.000	0.000	0.000	0.000
592	A	689	GLU	-1	-0.833	-0.908	61.931	0.015	0.015	0.000	0.000	0.000	0.000
593	A	690	LEU	0	-0.021	-0.007	63.571	0.001	0.001	0.000	0.000	0.000	0.000
594	A	691	TRP	0	-0.042	-0.014	62.568	0.000	0.000	0.000	0.000	0.000	0.000
595	A	692	SER	0	-0.066	-0.016	61.132	0.001	0.001	0.000	0.000	0.000	0.000
596	A	693	HIS	1	0.756	0.861	62.824	-0.011	-0.011	0.000	0.000	0.000	0.000
597	A	694	PRO	0	0.017	0.000	65.632	-0.001	-0.001	0.000	0.000	0.000	0.000
598	A	695	GLN	0	0.022	0.032	68.849	0.000	0.000	0.000	0.000	0.000	0.000

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