FMO DATABASE

FMODB ID: 9G912

Calculation Name: 2Y9Y-B-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2Y9Y

Chain ID: B

ChEMBL ID:

UniProt ID: P43596

Base Structure: X-ray

Registration Date: 2023-06-20

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	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	592
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-13017853.431072
FMO2-HF: Nuclear repulsion	12778951.060349
FMO2-HF: Total energy	-238902.370722
FMO2-MP2: Total energy	-239606.55963

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(B:138:VAL)

Summations of interaction energy for fragment #1(B:138:VAL)

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.
-6.576	-2.094	3.158	-3.008	-4.635	-0.002

Interaction energy analysis for fragmet #1(B:138:VAL)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.031 / q_NPA : -0.021

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	B	140	PRO	0	-0.031	0.005	3.807	-0.483	1.918	-0.033	-1.238	-1.131	0.001
4	B	141	ALA	0	0.033	0.010	6.359	-0.167	-0.167	0.000	0.000	0.000	0.000
5	B	142	LEU	0	-0.038	-0.027	9.858	0.201	0.201	0.000	0.000	0.000	0.000
6	B	143	ILE	0	0.007	0.012	13.351	-0.027	-0.027	0.000	0.000	0.000	0.000
7	B	144	PRO	0	0.070	0.020	16.824	0.047	0.047	0.000	0.000	0.000	0.000
8	B	145	SER	0	0.029	0.021	19.743	0.022	0.022	0.000	0.000	0.000	0.000
9	B	146	ASN	0	-0.071	-0.044	18.950	0.017	0.017	0.000	0.000	0.000	0.000
10	B	147	TRP	0	-0.008	-0.008	16.281	0.046	0.046	0.000	0.000	0.000	0.000
11	B	148	THR	0	0.060	0.051	21.547	0.012	0.012	0.000	0.000	0.000	0.000
12	B	149	SER	0	0.021	0.023	24.680	0.013	0.013	0.000	0.000	0.000	0.000
13	B	150	VAL	0	-0.093	-0.053	26.625	0.007	0.007	0.000	0.000	0.000	0.000
14	B	151	ILE	0	0.032	0.014	28.313	0.008	0.008	0.000	0.000	0.000	0.000
15	B	152	PRO	0	-0.047	0.000	28.495	-0.013	-0.013	0.000	0.000	0.000	0.000
16	B	153	LEU	0	0.024	0.018	28.705	0.010	0.010	0.000	0.000	0.000	0.000
17	B	154	LEU	0	-0.029	-0.003	32.078	-0.002	-0.002	0.000	0.000	0.000	0.000
18	B	155	THR	0	0.004	-0.022	33.091	0.005	0.005	0.000	0.000	0.000	0.000
19	B	156	SER	0	0.031	0.002	35.888	0.005	0.005	0.000	0.000	0.000	0.000
20	B	157	ASP	-1	-0.865	-0.914	34.492	-0.125	-0.125	0.000	0.000	0.000	0.000
21	B	158	PHE	0	-0.002	-0.001	32.137	0.004	0.004	0.000	0.000	0.000	0.000
22	B	159	LYS	1	0.798	0.921	37.098	0.074	0.074	0.000	0.000	0.000	0.000
23	B	160	ASN	0	0.047	0.019	39.677	0.010	0.010	0.000	0.000	0.000	0.000
24	B	161	GLN	0	0.016	0.006	39.792	0.001	0.001	0.000	0.000	0.000	0.000
25	B	162	TYR	0	-0.007	-0.008	43.413	0.003	0.003	0.000	0.000	0.000	0.000
26	B	163	SER	0	-0.056	-0.035	44.324	0.001	0.001	0.000	0.000	0.000	0.000
27	B	164	VAL	0	0.036	0.035	46.525	-0.001	-0.001	0.000	0.000	0.000	0.000
28	B	165	ILE	0	-0.060	-0.027	47.746	0.002	0.002	0.000	0.000	0.000	0.000
29	B	166	SER	0	0.085	0.030	51.054	0.000	0.000	0.000	0.000	0.000	0.000
30	B	167	ARG	1	0.917	0.981	47.444	0.046	0.046	0.000	0.000	0.000	0.000
31	B	168	LEU	0	0.039	0.001	48.355	0.000	0.000	0.000	0.000	0.000	0.000
32	B	169	LYS	1	0.969	0.999	53.023	0.026	0.026	0.000	0.000	0.000	0.000
33	B	170	ASN	0	0.008	0.003	53.788	0.002	0.002	0.000	0.000	0.000	0.000
34	B	171	PRO	0	0.083	0.025	57.373	-0.001	-0.001	0.000	0.000	0.000	0.000
35	B	172	ASN	0	0.001	0.002	55.935	0.000	0.000	0.000	0.000	0.000	0.000
36	B	173	MET	0	-0.110	-0.028	51.557	-0.001	-0.001	0.000	0.000	0.000	0.000
37	B	174	LYS	1	0.865	0.919	55.954	0.021	0.021	0.000	0.000	0.000	0.000
38	B	175	PRO	0	0.019	0.003	56.822	-0.001	-0.001	0.000	0.000	0.000	0.000
39	B	176	VAL	0	-0.001	0.009	56.130	0.002	0.002	0.000	0.000	0.000	0.000
40	B	177	PRO	0	0.033	0.033	56.406	-0.002	-0.002	0.000	0.000	0.000	0.000
41	B	178	TYR	0	0.003	-0.027	57.160	-0.002	-0.002	0.000	0.000	0.000	0.000
42	B	179	ALA	0	0.013	0.006	53.563	0.000	0.000	0.000	0.000	0.000	0.000
43	B	180	GLY	0	0.008	-0.008	51.938	0.000	0.000	0.000	0.000	0.000	0.000
44	B	181	ASP	-1	-0.809	-0.886	52.313	-0.039	-0.039	0.000	0.000	0.000	0.000
45	B	182	ILE	0	0.012	0.006	54.199	0.000	0.000	0.000	0.000	0.000	0.000
46	B	183	ILE	0	0.000	0.005	48.465	0.001	0.001	0.000	0.000	0.000	0.000
47	B	184	LYS	1	0.796	0.898	49.517	0.045	0.045	0.000	0.000	0.000	0.000
48	B	185	LEU	0	-0.007	0.001	50.503	0.000	0.000	0.000	0.000	0.000	0.000
49	B	186	MET	0	-0.007	0.019	50.306	0.002	0.002	0.000	0.000	0.000	0.000
50	B	187	ALA	0	-0.040	-0.029	46.281	0.000	0.000	0.000	0.000	0.000	0.000
51	B	188	PHE	0	-0.023	-0.014	47.020	-0.001	-0.001	0.000	0.000	0.000	0.000
52	B	189	ILE	0	0.003	0.003	48.906	0.000	0.000	0.000	0.000	0.000	0.000
53	B	190	ASN	0	0.009	-0.003	43.206	0.004	0.004	0.000	0.000	0.000	0.000
54	B	191	LYS	1	0.774	0.886	40.893	0.053	0.053	0.000	0.000	0.000	0.000
55	B	192	PHE	0	-0.039	-0.023	44.942	-0.002	-0.002	0.000	0.000	0.000	0.000
56	B	193	SER	0	0.025	0.031	46.227	0.001	0.001	0.000	0.000	0.000	0.000
57	B	194	SER	0	-0.041	-0.022	46.861	0.001	0.001	0.000	0.000	0.000	0.000
58	B	195	PHE	0	-0.041	-0.030	47.552	0.001	0.001	0.000	0.000	0.000	0.000
59	B	196	PHE	0	0.007	0.017	51.436	0.001	0.001	0.000	0.000	0.000	0.000
60	B	197	HIS	0	0.063	0.039	53.534	0.001	0.001	0.000	0.000	0.000	0.000
61	B	198	SER	0	0.043	0.001	53.715	-0.001	-0.001	0.000	0.000	0.000	0.000
62	B	199	ASP	-1	-0.868	-0.929	54.560	-0.010	-0.010	0.000	0.000	0.000	0.000
63	B	200	LEU	0	-0.009	0.000	55.366	0.000	0.000	0.000	0.000	0.000	0.000
64	B	201	GLN	0	-0.033	-0.019	49.604	-0.002	-0.002	0.000	0.000	0.000	0.000
65	B	202	ASN	0	0.000	-0.015	51.015	-0.001	-0.001	0.000	0.000	0.000	0.000
66	B	203	LEU	0	-0.029	0.005	53.210	0.001	0.001	0.000	0.000	0.000	0.000
67	B	204	SER	0	0.000	-0.016	53.268	-0.001	-0.001	0.000	0.000	0.000	0.000
68	B	205	PHE	0	0.006	-0.017	53.014	-0.001	-0.001	0.000	0.000	0.000	0.000
69	B	206	GLN	0	0.023	-0.012	54.967	-0.001	-0.001	0.000	0.000	0.000	0.000
70	B	207	ASP	-1	-0.797	-0.879	57.777	-0.013	-0.013	0.000	0.000	0.000	0.000
71	B	208	PHE	0	0.041	-0.003	54.839	0.000	0.000	0.000	0.000	0.000	0.000
72	B	209	GLU	-1	-0.789	-0.878	58.957	-0.022	-0.022	0.000	0.000	0.000	0.000
73	B	210	VAL	0	0.046	0.019	61.536	0.000	0.000	0.000	0.000	0.000	0.000
74	B	211	GLY	0	-0.025	0.003	62.842	0.001	0.001	0.000	0.000	0.000	0.000
75	B	212	LEU	0	-0.065	-0.058	61.394	0.000	0.000	0.000	0.000	0.000	0.000
76	B	213	ASP	-1	-0.868	-0.909	64.932	-0.017	-0.017	0.000	0.000	0.000	0.000
77	B	214	LEU	0	-0.043	-0.016	60.655	-0.001	-0.001	0.000	0.000	0.000	0.000
78	B	215	TYR	0	0.052	0.011	63.742	0.001	0.001	0.000	0.000	0.000	0.000
79	B	216	PRO	0	0.003	0.013	59.354	-0.001	-0.001	0.000	0.000	0.000	0.000
80	B	217	GLY	0	0.004	-0.008	60.637	0.001	0.001	0.000	0.000	0.000	0.000
81	B	218	ASP	-1	-0.803	-0.910	62.076	-0.026	-0.026	0.000	0.000	0.000	0.000
82	B	219	PRO	0	-0.055	-0.035	61.236	-0.001	-0.001	0.000	0.000	0.000	0.000
83	B	220	ASN	0	-0.058	-0.022	62.035	-0.002	-0.002	0.000	0.000	0.000	0.000
84	B	221	GLY	0	-0.017	-0.012	63.302	-0.001	-0.001	0.000	0.000	0.000	0.000
85	B	222	SER	0	-0.044	-0.020	63.273	-0.001	-0.001	0.000	0.000	0.000	0.000
86	B	223	ALA	0	-0.041	-0.039	64.829	0.000	0.000	0.000	0.000	0.000	0.000
87	B	224	ALA	0	0.008	0.000	66.661	0.000	0.000	0.000	0.000	0.000	0.000
88	B	225	GLY	0	0.033	0.014	68.575	0.001	0.001	0.000	0.000	0.000	0.000
89	B	226	ILE	0	-0.072	-0.029	64.507	-0.001	-0.001	0.000	0.000	0.000	0.000
90	B	227	VAL	0	-0.007	-0.009	64.091	0.001	0.001	0.000	0.000	0.000	0.000
91	B	228	LYS	1	0.900	0.966	65.797	0.010	0.010	0.000	0.000	0.000	0.000
92	B	229	GLY	0	0.028	0.020	65.266	0.000	0.000	0.000	0.000	0.000	0.000
93	B	230	PRO	0	-0.019	-0.025	62.374	-0.001	-0.001	0.000	0.000	0.000	0.000
94	B	231	GLU	-1	-0.984	-0.992	64.489	-0.011	-0.011	0.000	0.000	0.000	0.000
95	B	232	ASP	-1	-0.785	-0.890	68.045	-0.010	-0.010	0.000	0.000	0.000	0.000
96	B	233	THR	0	-0.145	-0.065	69.482	0.000	0.000	0.000	0.000	0.000	0.000
97	B	234	SER	0	0.023	0.019	70.834	-0.001	-0.001	0.000	0.000	0.000	0.000
98	B	235	LEU	0	-0.071	-0.038	70.298	0.000	0.000	0.000	0.000	0.000	0.000
99	B	236	LEU	0	-0.051	-0.020	69.569	0.001	0.001	0.000	0.000	0.000	0.000
100	B	237	LEU	0	0.085	0.037	69.770	-0.001	-0.001	0.000	0.000	0.000	0.000
101	B	238	TYR	0	-0.003	-0.039	63.631	0.001	0.001	0.000	0.000	0.000	0.000
102	B	239	PRO	0	-0.058	-0.041	69.190	0.001	0.001	0.000	0.000	0.000	0.000
103	B	240	ASP	-1	-0.824	-0.906	72.302	-0.011	-0.011	0.000	0.000	0.000	0.000
104	B	241	PHE	0	-0.062	-0.017	64.689	0.001	0.001	0.000	0.000	0.000	0.000
105	B	242	MET	0	-0.047	-0.026	64.012	0.001	0.001	0.000	0.000	0.000	0.000
106	B	243	ALA	0	0.046	0.036	69.142	0.000	0.000	0.000	0.000	0.000	0.000
107	B	244	ILE	0	0.075	0.019	70.132	-0.001	-0.001	0.000	0.000	0.000	0.000
108	B	245	LYS	1	0.867	0.932	66.237	0.006	0.006	0.000	0.000	0.000	0.000
109	B	246	ASP	-1	-0.826	-0.921	66.294	-0.007	-0.007	0.000	0.000	0.000	0.000
110	B	247	ILE	0	0.042	0.029	66.000	-0.001	-0.001	0.000	0.000	0.000	0.000
111	B	248	VAL	0	0.002	-0.011	67.120	-0.001	-0.001	0.000	0.000	0.000	0.000
112	B	249	TYR	0	-0.110	-0.064	60.699	0.000	0.000	0.000	0.000	0.000	0.000
113	B	250	CYS	0	-0.010	-0.005	62.790	-0.001	-0.001	0.000	0.000	0.000	0.000
114	B	251	GLN	0	0.000	-0.008	63.365	-0.001	-0.001	0.000	0.000	0.000	0.000
115	B	252	ASP	-1	-0.852	-0.924	65.271	-0.012	-0.012	0.000	0.000	0.000	0.000
116	B	253	LYS	1	0.776	0.901	58.100	0.011	0.011	0.000	0.000	0.000	0.000
117	B	254	MET	0	0.044	0.034	58.847	-0.001	-0.001	0.000	0.000	0.000	0.000
118	B	255	ASN	0	0.056	0.029	62.155	-0.002	-0.002	0.000	0.000	0.000	0.000
119	B	256	LEU	0	-0.009	0.013	60.023	0.000	0.000	0.000	0.000	0.000	0.000
120	B	257	LEU	0	0.008	0.000	56.091	-0.001	-0.001	0.000	0.000	0.000	0.000
121	B	258	PHE	0	0.002	-0.020	59.501	-0.001	-0.001	0.000	0.000	0.000	0.000
122	B	259	LEU	0	-0.026	-0.017	62.037	-0.001	-0.001	0.000	0.000	0.000	0.000
123	B	260	SER	0	-0.004	-0.035	57.869	0.000	0.000	0.000	0.000	0.000	0.000
124	B	261	LEU	0	-0.026	-0.010	55.364	-0.001	-0.001	0.000	0.000	0.000	0.000
125	B	262	LEU	0	-0.024	-0.008	58.537	-0.001	-0.001	0.000	0.000	0.000	0.000
126	B	263	ASP	-1	-0.836	-0.904	60.917	-0.021	-0.021	0.000	0.000	0.000	0.000
127	B	264	LEU	0	0.029	0.033	53.200	-0.001	-0.001	0.000	0.000	0.000	0.000
128	B	265	THR	0	-0.037	-0.026	56.547	-0.003	-0.003	0.000	0.000	0.000	0.000
129	B	266	PHE	0	-0.069	-0.027	58.135	-0.001	-0.001	0.000	0.000	0.000	0.000
130	B	267	THR	0	-0.092	-0.081	61.417	0.000	0.000	0.000	0.000	0.000	0.000
131	B	268	GLU	-1	-0.910	-0.936	56.638	-0.022	-0.022	0.000	0.000	0.000	0.000
132	B	269	ASN	0	0.012	0.001	57.371	-0.001	-0.001	0.000	0.000	0.000	0.000
133	B	270	PHE	0	-0.053	-0.014	58.534	-0.001	-0.001	0.000	0.000	0.000	0.000
134	B	271	ASP	-1	-0.752	-0.872	55.013	-0.023	-0.023	0.000	0.000	0.000	0.000
135	B	272	GLY	0	0.044	0.025	56.233	-0.001	-0.001	0.000	0.000	0.000	0.000
136	B	273	LYS	1	0.788	0.895	51.219	0.031	0.031	0.000	0.000	0.000	0.000
137	B	274	SER	0	0.062	0.020	52.208	0.000	0.000	0.000	0.000	0.000	0.000
138	B	275	ALA	0	-0.020	-0.012	48.591	0.001	0.001	0.000	0.000	0.000	0.000
139	B	276	LYS	1	0.962	0.978	47.456	0.010	0.010	0.000	0.000	0.000	0.000
140	B	277	LYS	1	0.857	0.925	49.440	0.022	0.022	0.000	0.000	0.000	0.000
141	B	278	LYS	1	0.993	0.985	50.153	0.008	0.008	0.000	0.000	0.000	0.000
142	B	279	GLY	0	-0.013	0.011	52.892	0.001	0.001	0.000	0.000	0.000	0.000
143	B	280	PRO	0	-0.017	-0.022	56.638	0.000	0.000	0.000	0.000	0.000	0.000
144	B	281	LEU	0	0.054	0.034	54.076	-0.001	-0.001	0.000	0.000	0.000	0.000
145	B	282	THR	0	0.069	0.056	58.090	0.000	0.000	0.000	0.000	0.000	0.000
146	B	283	THR	0	-0.016	-0.013	60.652	0.001	0.001	0.000	0.000	0.000	0.000
147	B	284	TRP	0	0.021	-0.008	62.453	0.000	0.000	0.000	0.000	0.000	0.000
148	B	285	GLU	-1	-0.933	-0.970	63.973	-0.008	-0.008	0.000	0.000	0.000	0.000
149	B	286	ASN	0	-0.018	0.003	64.781	0.000	0.000	0.000	0.000	0.000	0.000
150	B	287	LEU	0	0.024	0.011	65.082	0.000	0.000	0.000	0.000	0.000	0.000
151	B	288	LYS	1	0.804	0.913	67.091	0.010	0.010	0.000	0.000	0.000	0.000
152	B	289	SER	0	0.060	0.049	70.355	0.001	0.001	0.000	0.000	0.000	0.000
153	B	290	SER	0	0.003	0.003	72.317	0.000	0.000	0.000	0.000	0.000	0.000
154	B	291	SER	0	-0.057	-0.034	74.087	0.000	0.000	0.000	0.000	0.000	0.000
155	B	292	LYS	1	0.991	0.975	75.398	0.011	0.011	0.000	0.000	0.000	0.000
156	B	293	LYS	1	0.871	0.933	73.373	0.015	0.015	0.000	0.000	0.000	0.000
157	B	294	VAL	0	0.024	0.025	69.241	-0.001	-0.001	0.000	0.000	0.000	0.000
158	B	295	PHE	0	0.093	0.039	66.326	-0.001	-0.001	0.000	0.000	0.000	0.000
159	B	296	SER	0	-0.071	-0.047	69.803	-0.001	-0.001	0.000	0.000	0.000	0.000
160	B	297	ASN	0	0.010	-0.001	70.173	0.000	0.000	0.000	0.000	0.000	0.000
161	B	298	PRO	0	0.059	0.030	65.388	-0.001	-0.001	0.000	0.000	0.000	0.000
162	B	299	LEU	0	0.064	0.024	66.905	-0.001	-0.001	0.000	0.000	0.000	0.000
163	B	300	TYR	0	-0.029	0.000	68.534	-0.001	-0.001	0.000	0.000	0.000	0.000
164	B	301	ARG	1	0.937	0.973	63.291	0.024	0.024	0.000	0.000	0.000	0.000
165	B	302	LEU	0	0.020	0.014	62.820	-0.001	-0.001	0.000	0.000	0.000	0.000
166	B	303	ARG	1	0.793	0.862	65.924	0.020	0.020	0.000	0.000	0.000	0.000
167	B	304	LEU	0	-0.014	0.007	68.438	0.000	0.000	0.000	0.000	0.000	0.000
168	B	305	VAL	0	0.017	0.008	63.044	-0.001	-0.001	0.000	0.000	0.000	0.000
169	B	306	ALA	0	-0.040	-0.015	64.135	-0.001	-0.001	0.000	0.000	0.000	0.000
170	B	307	ARG	1	0.794	0.864	64.486	0.031	0.031	0.000	0.000	0.000	0.000
171	B	308	GLU	-1	-0.900	-0.951	62.793	-0.036	-0.036	0.000	0.000	0.000	0.000
172	B	309	TRP	0	-0.050	-0.042	60.057	-0.002	-0.002	0.000	0.000	0.000	0.000
173	B	310	GLY	0	0.047	0.045	59.571	-0.001	-0.001	0.000	0.000	0.000	0.000
174	B	311	TYR	0	0.026	0.013	61.068	0.001	0.001	0.000	0.000	0.000	0.000
175	B	312	PRO	0	0.038	0.014	60.183	-0.002	-0.002	0.000	0.000	0.000	0.000
176	B	313	ARG	1	0.907	0.943	56.932	0.044	0.044	0.000	0.000	0.000	0.000
177	B	314	GLU	-1	-0.850	-0.924	60.499	-0.037	-0.037	0.000	0.000	0.000	0.000
178	B	315	TRP	0	-0.033	-0.041	63.962	0.001	0.001	0.000	0.000	0.000	0.000
179	B	316	ARG	1	0.848	0.933	59.548	0.041	0.041	0.000	0.000	0.000	0.000
180	B	317	GLN	0	0.035	0.007	66.496	0.000	0.000	0.000	0.000	0.000	0.000
181	B	318	GLN	0	-0.061	-0.014	67.692	-0.002	-0.002	0.000	0.000	0.000	0.000
182	B	319	LEU	0	0.029	-0.003	67.317	0.001	0.001	0.000	0.000	0.000	0.000
183	B	320	PRO	0	-0.008	-0.012	70.936	-0.001	-0.001	0.000	0.000	0.000	0.000
184	B	321	SER	0	0.027	0.022	72.710	0.000	0.000	0.000	0.000	0.000	0.000
185	B	322	ASP	-1	-0.925	-0.942	70.930	-0.033	-0.033	0.000	0.000	0.000	0.000
186	B	323	GLN	0	-0.103	-0.061	71.326	-0.001	-0.001	0.000	0.000	0.000	0.000
187	B	324	ASP	-1	-0.788	-0.869	70.263	-0.035	-0.035	0.000	0.000	0.000	0.000
188	B	325	ILE	0	-0.069	-0.046	64.041	-0.001	-0.001	0.000	0.000	0.000	0.000
189	B	326	SER	0	0.040	0.015	63.129	-0.001	-0.001	0.000	0.000	0.000	0.000
190	B	327	LYS	1	0.868	0.937	58.622	0.049	0.049	0.000	0.000	0.000	0.000
191	B	328	PRO	0	0.003	0.006	61.789	-0.001	-0.001	0.000	0.000	0.000	0.000
192	B	329	LYS	1	0.895	0.972	63.926	0.045	0.045	0.000	0.000	0.000	0.000
193	B	330	THR	0	-0.054	-0.063	66.832	-0.001	-0.001	0.000	0.000	0.000	0.000
194	B	331	ALA	0	0.040	0.026	70.407	0.001	0.001	0.000	0.000	0.000	0.000
195	B	332	LEU	0	-0.029	0.008	72.274	-0.001	-0.001	0.000	0.000	0.000	0.000
196	B	333	PHE	0	-0.035	-0.005	74.052	0.001	0.001	0.000	0.000	0.000	0.000
197	B	334	GLU	-1	-0.822	-0.924	75.253	-0.034	-0.034	0.000	0.000	0.000	0.000
198	B	335	GLN	0	-0.068	-0.041	76.675	-0.001	-0.001	0.000	0.000	0.000	0.000
199	B	336	ASP	-1	-0.941	-0.977	78.179	-0.034	-0.034	0.000	0.000	0.000	0.000
200	B	337	GLU	-1	-0.880	-0.927	71.933	-0.041	-0.041	0.000	0.000	0.000	0.000
201	B	338	GLN	0	0.000	-0.006	73.546	0.001	0.001	0.000	0.000	0.000	0.000
202	B	339	THR	0	-0.020	-0.024	75.382	0.000	0.000	0.000	0.000	0.000	0.000
203	B	340	PRO	0	-0.029	0.001	76.926	-0.001	-0.001	0.000	0.000	0.000	0.000
204	B	341	VAL	0	-0.008	0.001	73.903	0.000	0.000	0.000	0.000	0.000	0.000
205	B	342	VAL	0	0.049	0.019	75.586	0.001	0.001	0.000	0.000	0.000	0.000
206	B	343	ASP	-1	-0.777	-0.871	73.203	-0.039	-0.039	0.000	0.000	0.000	0.000
207	B	344	PRO	0	-0.005	-0.005	73.685	-0.001	-0.001	0.000	0.000	0.000	0.000
208	B	345	SER	0	-0.045	-0.033	72.734	-0.001	-0.001	0.000	0.000	0.000	0.000
209	B	346	HIS	1	0.750	0.859	68.233	0.042	0.042	0.000	0.000	0.000	0.000
210	B	347	PRO	0	0.001	0.007	69.624	0.000	0.000	0.000	0.000	0.000	0.000
211	B	348	GLU	-1	-0.943	-0.970	66.081	-0.051	-0.051	0.000	0.000	0.000	0.000
212	B	349	ILE	0	-0.023	-0.016	67.999	0.000	0.000	0.000	0.000	0.000	0.000
213	B	350	LEU	0	0.034	0.022	64.081	-0.001	-0.001	0.000	0.000	0.000	0.000
214	B	351	THR	0	-0.060	-0.038	66.406	-0.001	-0.001	0.000	0.000	0.000	0.000
215	B	352	PRO	0	-0.006	0.007	67.977	0.001	0.001	0.000	0.000	0.000	0.000
216	B	353	ASN	0	0.037	0.011	70.421	0.000	0.000	0.000	0.000	0.000	0.000
217	B	354	ILE	0	-0.049	-0.006	70.267	-0.001	-0.001	0.000	0.000	0.000	0.000
218	B	355	TYR	0	-0.002	-0.018	67.878	0.000	0.000	0.000	0.000	0.000	0.000
219	B	356	THR	0	-0.008	-0.005	69.210	0.000	0.000	0.000	0.000	0.000	0.000
220	B	357	TRP	0	-0.005	-0.011	63.994	0.000	0.000	0.000	0.000	0.000	0.000
221	B	358	ASN	0	-0.013	-0.015	67.620	0.000	0.000	0.000	0.000	0.000	0.000
222	B	359	ALA	0	-0.008	0.000	63.713	-0.001	-0.001	0.000	0.000	0.000	0.000
223	B	360	ASN	0	-0.045	-0.045	60.545	0.002	0.002	0.000	0.000	0.000	0.000
224	B	361	GLU	-1	-0.712	-0.814	64.745	-0.033	-0.033	0.000	0.000	0.000	0.000
225	B	362	PRO	0	-0.022	-0.010	67.601	0.000	0.000	0.000	0.000	0.000	0.000
226	B	363	LEU	0	-0.001	0.020	68.793	0.000	0.000	0.000	0.000	0.000	0.000
227	B	364	PRO	0	0.040	0.020	71.219	0.000	0.000	0.000	0.000	0.000	0.000
228	B	365	LEU	0	0.003	-0.006	74.584	0.000	0.000	0.000	0.000	0.000	0.000
229	B	366	GLU	-1	-0.902	-0.960	76.215	-0.020	-0.020	0.000	0.000	0.000	0.000
230	B	367	SER	0	-0.013	-0.013	73.533	0.001	0.001	0.000	0.000	0.000	0.000
231	B	368	ASN	0	-0.044	-0.010	69.782	0.000	0.000	0.000	0.000	0.000	0.000
232	B	369	PRO	0	0.038	0.014	68.492	0.001	0.001	0.000	0.000	0.000	0.000
233	B	370	LEU	0	0.007	0.012	66.098	0.001	0.001	0.000	0.000	0.000	0.000
234	B	371	TYR	0	-0.048	-0.033	69.322	0.001	0.001	0.000	0.000	0.000	0.000
235	B	372	ASN	0	0.022	0.012	72.275	0.001	0.001	0.000	0.000	0.000	0.000
236	B	373	ARG	1	0.948	0.966	73.962	0.020	0.020	0.000	0.000	0.000	0.000
237	B	374	GLU	-1	-0.919	-0.961	75.507	-0.015	-0.015	0.000	0.000	0.000	0.000
238	B	375	MET	0	-0.070	-0.030	68.960	0.000	0.000	0.000	0.000	0.000	0.000
239	B	376	ASP	-1	-0.826	-0.863	72.231	-0.019	-0.019	0.000	0.000	0.000	0.000
240	B	377	LYS	1	0.948	0.969	73.349	0.013	0.013	0.000	0.000	0.000	0.000
241	B	378	ASN	0	-0.048	-0.008	73.594	0.001	0.001	0.000	0.000	0.000	0.000
242	B	379	GLY	0	0.087	0.045	69.838	0.000	0.000	0.000	0.000	0.000	0.000
243	B	380	ILE	0	0.001	-0.012	63.689	-0.001	-0.001	0.000	0.000	0.000	0.000
244	B	381	LEU	0	-0.014	-0.021	67.763	-0.001	-0.001	0.000	0.000	0.000	0.000
245	B	382	ALA	0	-0.019	0.019	69.472	0.000	0.000	0.000	0.000	0.000	0.000
246	B	383	LEU	0	-0.035	-0.007	67.705	0.000	0.000	0.000	0.000	0.000	0.000
247	B	384	LYS	1	0.946	0.960	69.572	0.024	0.024	0.000	0.000	0.000	0.000
248	B	385	PRO	0	0.065	0.028	66.991	-0.001	-0.001	0.000	0.000	0.000	0.000
249	B	386	MET	0	0.032	0.020	61.149	0.000	0.000	0.000	0.000	0.000	0.000
250	B	387	ASP	-1	-0.784	-0.887	63.760	-0.027	-0.027	0.000	0.000	0.000	0.000
251	B	388	ARG	1	0.795	0.898	64.303	0.018	0.018	0.000	0.000	0.000	0.000
252	B	389	VAL	0	0.032	0.016	58.847	0.000	0.000	0.000	0.000	0.000	0.000
253	B	390	VAL	0	-0.008	0.008	59.851	-0.001	-0.001	0.000	0.000	0.000	0.000
254	B	391	LEU	0	-0.014	0.007	60.390	-0.001	-0.001	0.000	0.000	0.000	0.000
255	B	392	LEU	0	0.031	0.008	58.646	-0.001	-0.001	0.000	0.000	0.000	0.000
256	B	393	ARG	1	0.753	0.857	55.247	0.036	0.036	0.000	0.000	0.000	0.000
257	B	394	ALA	0	0.010	-0.012	56.397	-0.002	-0.002	0.000	0.000	0.000	0.000
258	B	395	LEU	0	0.002	0.001	58.047	-0.001	-0.001	0.000	0.000	0.000	0.000
259	B	396	THR	0	-0.034	-0.004	52.606	0.000	0.000	0.000	0.000	0.000	0.000
260	B	397	ASP	-1	-0.824	-0.893	52.671	-0.046	-0.046	0.000	0.000	0.000	0.000
261	B	398	TRP	0	-0.014	-0.028	54.078	0.000	0.000	0.000	0.000	0.000	0.000
262	B	399	CYS	0	-0.002	-0.002	54.782	-0.001	-0.001	0.000	0.000	0.000	0.000
263	B	400	ALA	0	0.038	0.018	50.151	0.000	0.000	0.000	0.000	0.000	0.000
264	B	401	SER	0	-0.060	-0.018	50.982	-0.003	-0.003	0.000	0.000	0.000	0.000
265	B	402	HIS	1	0.837	0.918	53.349	0.039	0.039	0.000	0.000	0.000	0.000
266	B	403	SER	0	0.044	0.014	53.603	0.001	0.001	0.000	0.000	0.000	0.000
267	B	404	SER	0	-0.046	-0.009	52.952	-0.001	-0.001	0.000	0.000	0.000	0.000
268	B	405	ALA	0	-0.022	-0.003	52.043	-0.001	-0.001	0.000	0.000	0.000	0.000
269	B	406	ILE	0	0.048	0.009	49.311	-0.001	-0.001	0.000	0.000	0.000	0.000
270	B	407	HIS	0	-0.043	-0.020	48.177	-0.004	-0.004	0.000	0.000	0.000	0.000
271	B	408	ASP	-1	-0.851	-0.932	47.686	-0.045	-0.045	0.000	0.000	0.000	0.000
272	B	409	GLU	-1	-0.926	-0.966	43.957	-0.044	-0.044	0.000	0.000	0.000	0.000
273	B	410	ILE	0	0.040	-0.002	43.804	-0.003	-0.003	0.000	0.000	0.000	0.000
274	B	411	TYR	0	0.022	0.024	42.553	-0.004	-0.004	0.000	0.000	0.000	0.000
275	B	412	LYS	1	0.921	0.947	41.510	0.036	0.036	0.000	0.000	0.000	0.000
276	B	413	LEU	0	-0.096	-0.032	38.131	-0.001	-0.001	0.000	0.000	0.000	0.000
277	B	414	THR	0	-0.053	-0.019	38.145	-0.005	-0.005	0.000	0.000	0.000	0.000
278	B	415	HIS	0	-0.043	-0.008	37.779	-0.008	-0.008	0.000	0.000	0.000	0.000
279	B	416	GLY	0	0.025	0.023	34.518	0.004	0.004	0.000	0.000	0.000	0.000
280	B	417	LYS	1	0.924	0.943	32.337	0.072	0.072	0.000	0.000	0.000	0.000
281	B	418	LYS	1	0.853	0.922	25.505	0.110	0.110	0.000	0.000	0.000	0.000
282	B	419	ASP	-1	-0.820	-0.912	29.293	-0.124	-0.124	0.000	0.000	0.000	0.000
283	B	420	PRO	0	-0.033	-0.014	27.951	-0.009	-0.009	0.000	0.000	0.000	0.000
284	B	421	VAL	0	0.028	0.013	22.681	-0.011	-0.011	0.000	0.000	0.000	0.000
285	B	422	PHE	0	-0.092	-0.047	25.641	-0.019	-0.019	0.000	0.000	0.000	0.000
286	B	423	GLY	0	0.027	0.021	27.447	0.006	0.006	0.000	0.000	0.000	0.000
287	B	424	ILE	0	-0.004	-0.004	30.083	0.009	0.009	0.000	0.000	0.000	0.000
288	B	425	GLN	0	0.021	0.007	32.129	0.004	0.004	0.000	0.000	0.000	0.000
289	B	426	THR	0	-0.028	-0.024	35.255	0.006	0.006	0.000	0.000	0.000	0.000
290	B	427	GLN	0	-0.035	-0.022	37.524	0.003	0.003	0.000	0.000	0.000	0.000
291	B	428	GLN	0	0.044	0.016	33.621	-0.005	-0.005	0.000	0.000	0.000	0.000
292	B	429	VAL	0	0.023	0.015	34.335	0.007	0.007	0.000	0.000	0.000	0.000
293	B	430	PRO	0	0.122	0.046	32.819	-0.007	-0.007	0.000	0.000	0.000	0.000
294	B	431	ARG	1	0.819	0.922	24.837	0.137	0.137	0.000	0.000	0.000	0.000
295	B	432	TYR	0	0.062	0.009	30.544	-0.006	-0.006	0.000	0.000	0.000	0.000
296	B	433	THR	0	-0.034	-0.010	32.375	0.001	0.001	0.000	0.000	0.000	0.000
297	B	434	ILE	0	0.012	-0.005	31.488	-0.002	-0.002	0.000	0.000	0.000	0.000
298	B	435	GLU	-1	-0.834	-0.883	26.887	-0.120	-0.120	0.000	0.000	0.000	0.000
299	B	436	GLY	0	0.025	0.024	30.586	0.002	0.002	0.000	0.000	0.000	0.000
300	B	437	VAL	0	0.079	0.024	30.549	-0.004	-0.004	0.000	0.000	0.000	0.000
301	B	438	ASP	-1	-0.804	-0.911	30.025	-0.005	-0.005	0.000	0.000	0.000	0.000
302	B	439	ASN	0	-0.158	-0.091	27.311	0.002	0.002	0.000	0.000	0.000	0.000
303	B	440	THR	0	-0.040	-0.021	25.974	-0.015	-0.015	0.000	0.000	0.000	0.000
304	B	441	ILE	0	0.049	0.034	25.567	0.000	0.000	0.000	0.000	0.000	0.000
305	B	442	ASN	0	-0.001	-0.009	23.111	0.023	0.023	0.000	0.000	0.000	0.000
306	B	443	GLN	0	-0.061	-0.037	21.302	-0.002	-0.002	0.000	0.000	0.000	0.000
307	B	444	PHE	0	0.086	0.052	20.535	-0.016	-0.016	0.000	0.000	0.000	0.000
308	B	445	LYS	1	0.974	0.992	19.604	-0.018	-0.018	0.000	0.000	0.000	0.000
309	B	446	LYS	1	0.935	0.968	16.866	0.150	0.150	0.000	0.000	0.000	0.000
310	B	447	LEU	0	0.032	0.022	15.585	-0.015	-0.015	0.000	0.000	0.000	0.000
311	B	448	CYS	0	-0.002	-0.001	15.217	-0.006	-0.006	0.000	0.000	0.000	0.000
312	B	449	SER	0	-0.040	-0.031	13.696	0.066	0.066	0.000	0.000	0.000	0.000
313	B	450	LEU	0	-0.028	-0.009	11.056	0.035	0.035	0.000	0.000	0.000	0.000
314	B	451	ILE	0	-0.031	-0.017	10.368	-0.061	-0.061	0.000	0.000	0.000	0.000
315	B	452	GLN	0	-0.026	-0.005	10.439	-0.062	-0.062	0.000	0.000	0.000	0.000
316	B	453	SER	0	-0.004	-0.007	5.551	-0.039	-0.039	0.000	0.000	0.000	0.000
317	B	454	ARG	1	0.842	0.904	6.043	0.523	0.523	0.000	0.000	0.000	0.000
318	B	455	TYR	0	-0.004	-0.025	8.218	0.016	0.016	0.000	0.000	0.000	0.000
319	B	456	GLU	-1	-0.985	-0.973	5.807	1.628	1.628	0.000	0.000	0.000	0.000
320	B	457	ILE	0	0.035	0.026	2.102	0.799	1.412	3.100	-1.535	-2.178	-0.001
321	B	458	ARG	1	0.880	0.934	3.308	-5.329	-4.539	0.079	-0.100	-0.769	-0.003
322	B	459	SER	0	0.078	0.045	3.069	0.167	0.766	0.013	-0.130	-0.483	0.001
323	B	460	LYS	1	0.932	0.959	4.666	-0.178	-0.099	-0.001	-0.005	-0.074	0.000
324	B	461	LYS	1	1.068	1.028	7.381	-1.625	-1.625	0.000	0.000	0.000	0.000
325	B	462	LYS	1	0.937	0.974	9.640	-0.492	-0.492	0.000	0.000	0.000	0.000
326	B	463	HIS	0	-0.046	-0.025	12.036	-0.085	-0.085	0.000	0.000	0.000	0.000
327	B	464	PHE	0	-0.010	-0.009	11.601	-0.042	-0.042	0.000	0.000	0.000	0.000
328	B	465	VAL	0	0.017	0.001	12.083	-0.005	-0.005	0.000	0.000	0.000	0.000
329	B	466	LYS	1	0.958	0.987	14.789	-0.440	-0.440	0.000	0.000	0.000	0.000
330	B	467	GLN	0	0.053	0.031	17.186	-0.035	-0.035	0.000	0.000	0.000	0.000
331	B	468	LEU	0	0.055	0.037	18.658	0.008	0.008	0.000	0.000	0.000	0.000
332	B	469	LYS	1	0.914	0.945	19.405	-0.126	-0.126	0.000	0.000	0.000	0.000
333	B	470	GLU	-1	-0.866	-0.960	21.693	0.110	0.110	0.000	0.000	0.000	0.000
334	B	471	GLY	0	0.075	0.048	22.751	-0.015	-0.015	0.000	0.000	0.000	0.000
335	B	472	LYS	1	0.912	0.947	16.541	-0.013	-0.013	0.000	0.000	0.000	0.000
336	B	473	LYS	1	0.953	0.985	17.515	-0.112	-0.112	0.000	0.000	0.000	0.000
337	B	474	PRO	0	0.022	0.023	19.236	0.031	0.031	0.000	0.000	0.000	0.000
338	B	475	ASP	-1	-0.767	-0.875	15.743	0.169	0.169	0.000	0.000	0.000	0.000
339	B	476	LEU	0	-0.056	-0.035	13.296	0.048	0.048	0.000	0.000	0.000	0.000
340	B	477	SER	0	-0.043	-0.023	15.793	0.045	0.045	0.000	0.000	0.000	0.000
341	B	478	ARG	1	0.961	0.954	18.495	-0.153	-0.153	0.000	0.000	0.000	0.000
342	B	479	LYS	1	0.826	0.919	11.984	-0.227	-0.227	0.000	0.000	0.000	0.000
343	B	480	LEU	0	-0.044	-0.018	13.981	0.090	0.090	0.000	0.000	0.000	0.000
344	B	481	GLU	-1	-0.866	-0.920	16.143	0.235	0.235	0.000	0.000	0.000	0.000
345	B	482	ILE	0	0.072	0.033	14.414	0.010	0.010	0.000	0.000	0.000	0.000
346	B	483	LEU	0	-0.015	-0.006	11.310	0.022	0.022	0.000	0.000	0.000	0.000
347	B	484	LYS	1	0.835	0.910	15.771	-0.354	-0.354	0.000	0.000	0.000	0.000
348	B	485	GLU	-1	-0.777	-0.859	18.795	0.182	0.182	0.000	0.000	0.000	0.000
349	B	486	ILE	0	0.063	0.035	14.664	-0.005	-0.005	0.000	0.000	0.000	0.000
350	B	487	LYS	1	0.877	0.931	13.112	-0.728	-0.728	0.000	0.000	0.000	0.000
351	B	488	ALA	0	-0.046	-0.016	19.613	-0.007	-0.007	0.000	0.000	0.000	0.000
352	B	489	GLU	-1	-0.838	-0.909	22.247	0.154	0.154	0.000	0.000	0.000	0.000
353	B	490	LEU	0	-0.039	-0.032	18.365	-0.004	-0.004	0.000	0.000	0.000	0.000
354	B	491	LYS	1	0.861	0.926	19.139	-0.431	-0.431	0.000	0.000	0.000	0.000
355	B	492	ASN	0	-0.069	-0.018	23.792	-0.001	-0.001	0.000	0.000	0.000	0.000
356	B	493	ALA	0	0.128	0.068	26.744	-0.011	-0.011	0.000	0.000	0.000	0.000
357	B	494	VAL	0	-0.044	-0.022	27.233	-0.011	-0.011	0.000	0.000	0.000	0.000
358	B	495	LYS	1	0.886	0.937	27.322	-0.135	-0.135	0.000	0.000	0.000	0.000
359	B	496	SER	0	0.056	0.051	28.622	-0.011	-0.011	0.000	0.000	0.000	0.000
360	B	497	GLU	-1	-0.884	-0.946	29.514	0.075	0.075	0.000	0.000	0.000	0.000
361	B	498	LYS	1	0.850	0.913	25.139	-0.069	-0.069	0.000	0.000	0.000	0.000
362	B	499	ASP	-1	-0.854	-0.919	27.214	0.057	0.057	0.000	0.000	0.000	0.000
363	B	500	GLU	-1	-0.763	-0.877	28.746	0.098	0.098	0.000	0.000	0.000	0.000
364	B	501	LEU	0	-0.103	-0.027	21.750	0.012	0.012	0.000	0.000	0.000	0.000
365	B	502	LEU	0	-0.053	-0.057	23.910	-0.007	-0.007	0.000	0.000	0.000	0.000
366	B	503	PHE	0	0.004	-0.001	25.801	-0.005	-0.005	0.000	0.000	0.000	0.000
367	B	504	SER	0	0.009	-0.002	27.753	-0.002	-0.002	0.000	0.000	0.000	0.000
368	B	505	LEU	0	-0.036	-0.022	21.396	0.019	0.019	0.000	0.000	0.000	0.000
369	B	506	TYR	0	-0.076	-0.046	23.599	0.004	0.004	0.000	0.000	0.000	0.000
370	B	507	ASP	-1	-0.776	-0.882	25.019	0.061	0.061	0.000	0.000	0.000	0.000
371	B	508	LYS	1	0.823	0.894	22.530	-0.173	-0.173	0.000	0.000	0.000	0.000
372	B	509	TRP	0	0.028	0.001	15.795	0.018	0.018	0.000	0.000	0.000	0.000
373	B	510	VAL	0	0.015	0.021	20.195	-0.008	-0.008	0.000	0.000	0.000	0.000
374	B	511	PRO	0	-0.009	-0.020	21.594	-0.012	-0.012	0.000	0.000	0.000	0.000
375	B	512	LEU	0	-0.071	-0.017	14.262	0.010	0.010	0.000	0.000	0.000	0.000
376	B	513	PHE	0	-0.009	-0.029	17.400	-0.017	-0.017	0.000	0.000	0.000	0.000
377	B	514	GLU	-1	-0.954	-0.959	18.803	-0.063	-0.063	0.000	0.000	0.000	0.000
378	B	515	GLY	0	0.016	0.004	18.095	0.020	0.020	0.000	0.000	0.000	0.000
379	B	516	GLU	-1	-0.862	-0.906	12.704	-0.162	-0.162	0.000	0.000	0.000	0.000
380	B	517	LEU	0	-0.045	-0.020	15.137	-0.042	-0.042	0.000	0.000	0.000	0.000
381	B	518	PRO	0	-0.003	-0.001	18.755	0.026	0.026	0.000	0.000	0.000	0.000
382	B	519	ASP	-1	-0.773	-0.853	21.885	-0.101	-0.101	0.000	0.000	0.000	0.000
383	B	520	GLN	0	0.065	0.029	21.449	-0.009	-0.009	0.000	0.000	0.000	0.000
384	B	521	PRO	0	-0.008	-0.016	22.301	0.009	0.009	0.000	0.000	0.000	0.000
385	B	522	LEU	0	-0.054	-0.046	24.794	0.009	0.009	0.000	0.000	0.000	0.000
386	B	523	ALA	0	0.047	0.060	26.914	0.011	0.011	0.000	0.000	0.000	0.000
387	B	524	ASN	0	0.032	0.005	28.472	-0.010	-0.010	0.000	0.000	0.000	0.000
388	B	525	PRO	0	0.028	0.024	31.891	-0.003	-0.003	0.000	0.000	0.000	0.000
389	B	526	PHE	0	-0.050	-0.027	32.855	-0.005	-0.005	0.000	0.000	0.000	0.000
390	B	527	SER	0	-0.010	-0.021	33.491	0.005	0.005	0.000	0.000	0.000	0.000
391	B	528	GLU	-1	-0.856	-0.918	30.407	-0.060	-0.060	0.000	0.000	0.000	0.000
392	B	529	ARG	1	0.849	0.912	33.684	0.041	0.041	0.000	0.000	0.000	0.000
393	B	530	LEU	0	-0.030	-0.014	29.837	-0.002	-0.002	0.000	0.000	0.000	0.000
394	B	531	TYR	0	-0.001	-0.029	27.395	-0.011	-0.011	0.000	0.000	0.000	0.000
395	B	532	LYS	1	0.870	0.956	34.288	0.043	0.043	0.000	0.000	0.000	0.000
396	B	533	LEU	0	0.017	0.010	37.714	0.001	0.001	0.000	0.000	0.000	0.000
397	B	534	ARG	1	0.954	0.971	37.362	0.090	0.090	0.000	0.000	0.000	0.000
398	B	535	LEU	0	-0.012	0.023	35.364	-0.003	-0.003	0.000	0.000	0.000	0.000
399	B	536	GLN	0	-0.016	0.008	37.889	0.003	0.003	0.000	0.000	0.000	0.000
400	B	537	GLU	-1	-0.710	-0.834	39.893	-0.048	-0.048	0.000	0.000	0.000	0.000
401	B	538	PHE	0	-0.021	0.000	41.293	-0.002	-0.002	0.000	0.000	0.000	0.000
402	B	539	PHE	0	-0.037	-0.020	36.852	0.000	0.000	0.000	0.000	0.000	0.000
403	B	540	LEU	0	0.020	0.001	39.971	0.001	0.001	0.000	0.000	0.000	0.000
404	B	541	GLY	0	0.059	0.033	38.067	0.000	0.000	0.000	0.000	0.000	0.000
405	B	542	ARG	1	0.700	0.812	36.926	0.084	0.084	0.000	0.000	0.000	0.000
406	B	543	VAL	0	0.020	0.024	38.219	-0.004	-0.004	0.000	0.000	0.000	0.000
407	B	544	PRO	0	-0.014	-0.023	37.089	0.001	0.001	0.000	0.000	0.000	0.000
408	B	545	HIS	0	-0.018	-0.023	39.894	0.006	0.006	0.000	0.000	0.000	0.000
409	B	546	ILE	0	0.010	0.012	43.164	0.004	0.004	0.000	0.000	0.000	0.000
410	B	547	GLY	0	-0.021	0.002	43.181	0.001	0.001	0.000	0.000	0.000	0.000
411	B	548	ASP	-1	-0.782	-0.865	41.617	-0.071	-0.071	0.000	0.000	0.000	0.000
412	B	549	PHE	0	0.035	0.021	42.584	0.003	0.003	0.000	0.000	0.000	0.000
413	B	550	TYR	0	-0.029	-0.018	42.808	-0.003	-0.003	0.000	0.000	0.000	0.000
414	B	551	MET	0	0.013	0.011	44.327	0.003	0.003	0.000	0.000	0.000	0.000
415	B	552	PRO	0	-0.023	-0.003	46.412	0.000	0.000	0.000	0.000	0.000	0.000
416	B	553	ARG	1	0.838	0.915	45.827	0.018	0.018	0.000	0.000	0.000	0.000
417	B	554	LEU	0	0.028	0.004	46.672	-0.002	-0.002	0.000	0.000	0.000	0.000
418	B	555	HIS	1	0.840	0.920	46.261	0.015	0.015	0.000	0.000	0.000	0.000
419	B	556	SER	0	-0.025	-0.010	41.369	0.001	0.001	0.000	0.000	0.000	0.000
420	B	557	TYR	0	0.003	-0.049	39.713	0.001	0.001	0.000	0.000	0.000	0.000
421	B	558	GLY	0	-0.041	-0.028	42.219	-0.001	-0.001	0.000	0.000	0.000	0.000
422	B	559	ASP	-1	-0.911	-0.944	43.098	-0.008	-0.008	0.000	0.000	0.000	0.000
423	B	560	SER	0	-0.017	-0.031	45.326	-0.001	-0.001	0.000	0.000	0.000	0.000
424	B	561	LEU	0	-0.084	-0.014	40.335	-0.001	-0.001	0.000	0.000	0.000	0.000
425	B	562	GLU	-1	-0.904	-0.963	41.923	0.007	0.007	0.000	0.000	0.000	0.000
426	B	563	MET	0	-0.020	-0.011	42.758	0.002	0.002	0.000	0.000	0.000	0.000
427	B	564	SER	0	-0.012	-0.001	41.793	-0.003	-0.003	0.000	0.000	0.000	0.000
428	B	565	THR	0	0.008	-0.006	41.089	0.001	0.001	0.000	0.000	0.000	0.000
429	B	566	PHE	0	-0.074	-0.021	39.102	-0.003	-0.003	0.000	0.000	0.000	0.000
430	B	567	THR	0	0.060	0.026	35.357	0.001	0.001	0.000	0.000	0.000	0.000
431	B	568	ASP	-1	-0.819	-0.901	30.949	-0.007	-0.007	0.000	0.000	0.000	0.000
432	B	569	LEU	0	-0.021	-0.020	30.000	0.003	0.003	0.000	0.000	0.000	0.000
433	B	570	ARG	1	0.832	0.902	29.288	-0.045	-0.045	0.000	0.000	0.000	0.000
434	B	571	ASN	0	0.027	-0.006	31.947	0.007	0.007	0.000	0.000	0.000	0.000
435	B	572	LEU	0	-0.030	0.006	35.107	0.001	0.001	0.000	0.000	0.000	0.000
436	B	573	GLN	0	-0.037	-0.031	34.430	-0.003	-0.003	0.000	0.000	0.000	0.000
437	B	574	ALA	0	-0.012	-0.002	35.368	0.003	0.003	0.000	0.000	0.000	0.000
438	B	575	LEU	0	-0.007	0.003	37.226	0.002	0.002	0.000	0.000	0.000	0.000
439	B	576	LEU	0	-0.002	-0.017	39.746	0.001	0.001	0.000	0.000	0.000	0.000
440	B	577	SER	0	0.013	0.006	39.033	0.001	0.001	0.000	0.000	0.000	0.000
441	B	578	LYS	1	0.850	0.925	40.326	-0.024	-0.024	0.000	0.000	0.000	0.000
442	B	579	PHE	0	-0.022	-0.019	43.447	0.000	0.000	0.000	0.000	0.000	0.000
443	B	580	LYS	1	0.822	0.907	40.931	-0.005	-0.005	0.000	0.000	0.000	0.000
444	B	581	ASN	0	-0.028	-0.013	44.070	0.000	0.000	0.000	0.000	0.000	0.000
445	B	582	ASN	0	-0.059	-0.032	46.152	0.000	0.000	0.000	0.000	0.000	0.000
446	B	583	GLU	-1	-0.831	-0.888	43.537	0.029	0.029	0.000	0.000	0.000	0.000
447	B	584	TYR	0	-0.026	-0.013	44.064	0.001	0.001	0.000	0.000	0.000	0.000
448	B	585	ASN	0	0.059	0.020	48.284	-0.003	-0.003	0.000	0.000	0.000	0.000
449	B	586	ALA	0	0.059	0.028	51.411	0.000	0.000	0.000	0.000	0.000	0.000
450	B	587	PHE	0	-0.022	-0.015	53.178	-0.001	-0.001	0.000	0.000	0.000	0.000
451	B	588	THR	0	-0.003	-0.023	49.316	0.000	0.000	0.000	0.000	0.000	0.000
452	B	589	LEU	0	0.036	0.026	49.011	0.000	0.000	0.000	0.000	0.000	0.000
453	B	590	PHE	0	-0.057	-0.018	51.031	-0.001	-0.001	0.000	0.000	0.000	0.000
454	B	591	GLU	-1	-0.938	-0.975	51.758	0.011	0.011	0.000	0.000	0.000	0.000
455	B	592	ASN	0	-0.061	-0.023	47.031	0.002	0.002	0.000	0.000	0.000	0.000
456	B	593	ASP	-1	-0.842	-0.914	48.615	0.000	0.000	0.000	0.000	0.000	0.000
457	B	594	GLY	0	0.031	-0.001	49.664	-0.002	-0.002	0.000	0.000	0.000	0.000
458	B	595	GLN	0	0.004	-0.026	50.704	-0.002	-0.002	0.000	0.000	0.000	0.000
459	B	596	SER	0	-0.063	-0.019	49.917	-0.001	-0.001	0.000	0.000	0.000	0.000
460	B	597	MET	0	-0.040	0.001	45.450	-0.002	-0.002	0.000	0.000	0.000	0.000
461	B	598	SER	0	-0.024	0.000	49.689	0.000	0.000	0.000	0.000	0.000	0.000
462	B	599	ALA	0	0.002	0.017	51.228	0.000	0.000	0.000	0.000	0.000	0.000
463	B	600	GLN	0	0.064	0.040	52.956	0.000	0.000	0.000	0.000	0.000	0.000
464	B	601	PHE	0	0.019	-0.005	50.103	-0.002	-0.002	0.000	0.000	0.000	0.000
465	B	602	LYS	1	0.834	0.921	51.380	0.022	0.022	0.000	0.000	0.000	0.000
466	B	603	LEU	0	0.000	0.007	46.118	-0.002	-0.002	0.000	0.000	0.000	0.000
467	B	604	PHE	0	0.024	0.001	48.985	0.000	0.000	0.000	0.000	0.000	0.000
468	B	605	TYR	0	-0.051	-0.043	46.592	-0.001	-0.001	0.000	0.000	0.000	0.000
469	B	606	HIS	0	-0.013	-0.028	46.091	-0.001	-0.001	0.000	0.000	0.000	0.000
470	B	607	ASP	-1	-0.738	-0.853	46.693	-0.054	-0.054	0.000	0.000	0.000	0.000
471	B	608	THR	0	0.000	-0.020	43.353	-0.002	-0.002	0.000	0.000	0.000	0.000
472	B	609	PRO	0	-0.007	0.005	44.416	-0.003	-0.003	0.000	0.000	0.000	0.000
473	B	610	SER	0	-0.010	-0.033	46.010	-0.002	-0.002	0.000	0.000	0.000	0.000
474	B	611	LEU	0	-0.014	0.017	47.120	-0.001	-0.001	0.000	0.000	0.000	0.000
475	B	612	ALA	0	0.014	-0.004	44.494	-0.001	-0.001	0.000	0.000	0.000	0.000
476	B	613	HIS	1	0.846	0.920	44.440	0.074	0.074	0.000	0.000	0.000	0.000
477	B	614	ASP	-1	-0.798	-0.874	48.417	-0.053	-0.053	0.000	0.000	0.000	0.000
478	B	615	VAL	0	-0.021	-0.011	48.376	0.001	0.001	0.000	0.000	0.000	0.000
479	B	616	ALA	0	-0.017	0.006	46.804	-0.001	-0.001	0.000	0.000	0.000	0.000
480	B	617	ARG	1	0.869	0.944	48.623	0.058	0.058	0.000	0.000	0.000	0.000
481	B	618	GLY	0	0.047	0.019	52.065	0.000	0.000	0.000	0.000	0.000	0.000
482	B	619	ARG	1	0.871	0.934	51.393	0.064	0.064	0.000	0.000	0.000	0.000
483	B	620	ASN	0	-0.019	-0.016	55.407	0.002	0.002	0.000	0.000	0.000	0.000
484	B	621	THR	0	0.007	-0.008	53.085	0.001	0.001	0.000	0.000	0.000	0.000
485	B	622	SER	0	-0.018	-0.011	56.477	0.001	0.001	0.000	0.000	0.000	0.000
486	B	623	GLY	0	0.106	0.061	59.331	0.001	0.001	0.000	0.000	0.000	0.000
487	B	624	LYS	1	0.824	0.927	55.247	0.049	0.049	0.000	0.000	0.000	0.000
488	B	625	VAL	0	0.052	0.026	55.776	0.000	0.000	0.000	0.000	0.000	0.000
489	B	626	TYR	0	-0.040	-0.049	50.652	-0.001	-0.001	0.000	0.000	0.000	0.000
490	B	627	TRP	0	0.049	0.050	47.535	-0.002	-0.002	0.000	0.000	0.000	0.000
491	B	628	TYR	0	-0.004	-0.007	51.790	0.002	0.002	0.000	0.000	0.000	0.000
492	B	629	GLU	-1	-0.772	-0.864	52.103	-0.023	-0.023	0.000	0.000	0.000	0.000
493	B	630	LEU	0	-0.055	-0.028	48.759	0.000	0.000	0.000	0.000	0.000	0.000
494	B	631	CYS	0	-0.015	-0.004	52.064	0.001	0.001	0.000	0.000	0.000	0.000
495	B	632	HIS	0	-0.032	-0.017	54.159	-0.002	-0.002	0.000	0.000	0.000	0.000
496	B	633	ASP	-1	-0.754	-0.844	55.294	-0.012	-0.012	0.000	0.000	0.000	0.000
497	B	634	SER	0	-0.061	-0.081	52.716	0.000	0.000	0.000	0.000	0.000	0.000
498	B	635	ALA	0	-0.013	0.000	53.571	0.000	0.000	0.000	0.000	0.000	0.000
499	B	636	THR	0	0.049	-0.021	55.543	-0.001	-0.001	0.000	0.000	0.000	0.000
500	B	637	LEU	0	-0.056	-0.032	48.099	-0.002	-0.002	0.000	0.000	0.000	0.000
501	B	638	LEU	0	0.000	-0.004	50.450	-0.001	-0.001	0.000	0.000	0.000	0.000
502	B	639	GLU	-1	-0.797	-0.886	51.968	-0.014	-0.014	0.000	0.000	0.000	0.000
503	B	640	PHE	0	-0.028	-0.020	46.954	-0.002	-0.002	0.000	0.000	0.000	0.000
504	B	641	LEU	0	-0.044	-0.029	45.627	-0.002	-0.002	0.000	0.000	0.000	0.000
505	B	642	GLU	-1	-0.923	-0.948	48.530	-0.012	-0.012	0.000	0.000	0.000	0.000
506	B	643	PHE	0	-0.035	-0.018	50.609	-0.002	-0.002	0.000	0.000	0.000	0.000
507	B	644	LEU	0	-0.025	-0.026	44.490	-0.003	-0.003	0.000	0.000	0.000	0.000
508	B	645	ASP	-1	-0.735	-0.865	46.459	-0.019	-0.019	0.000	0.000	0.000	0.000
509	B	646	TYR	0	-0.023	-0.015	47.296	-0.002	-0.002	0.000	0.000	0.000	0.000
510	B	647	LYS	1	0.756	0.888	45.888	0.028	0.028	0.000	0.000	0.000	0.000
511	B	648	ILE	0	-0.028	-0.001	42.109	-0.004	-0.004	0.000	0.000	0.000	0.000
512	B	649	VAL	0	-0.001	0.028	42.559	-0.001	-0.001	0.000	0.000	0.000	0.000
513	B	650	LYS	1	0.916	0.944	40.341	0.028	0.028	0.000	0.000	0.000	0.000
514	B	651	PRO	0	-0.038	-0.035	43.611	0.003	0.003	0.000	0.000	0.000	0.000
515	B	652	GLN	0	-0.001	0.000	44.612	-0.004	-0.004	0.000	0.000	0.000	0.000
516	B	653	ASP	-1	-0.899	-0.943	47.394	-0.020	-0.020	0.000	0.000	0.000	0.000
517	B	654	GLU	-1	-0.907	-0.936	49.613	-0.029	-0.029	0.000	0.000	0.000	0.000
518	B	655	LYS	1	0.849	0.913	51.858	0.022	0.022	0.000	0.000	0.000	0.000
519	B	656	LYS	1	0.906	0.963	55.590	0.014	0.014	0.000	0.000	0.000	0.000
520	B	657	GLU	-1	-0.856	-0.918	59.102	-0.014	-0.014	0.000	0.000	0.000	0.000
521	B	658	GLY	0	-0.055	-0.039	60.378	0.001	0.001	0.000	0.000	0.000	0.000
522	B	659	ASN	0	-0.027	-0.015	63.093	0.002	0.002	0.000	0.000	0.000	0.000
523	B	660	GLU	-1	-0.915	-0.956	65.639	-0.014	-0.014	0.000	0.000	0.000	0.000
524	B	661	LYS	1	0.968	0.989	69.287	0.013	0.013	0.000	0.000	0.000	0.000
525	B	679	THR	0	0.065	0.026	67.169	0.000	0.000	0.000	0.000	0.000	0.000
526	B	680	ASP	-1	-0.914	-0.936	63.009	-0.028	-0.028	0.000	0.000	0.000	0.000
527	B	681	ASN	0	0.025	0.011	66.420	0.000	0.000	0.000	0.000	0.000	0.000
528	B	682	LYS	1	0.798	0.863	60.320	0.028	0.028	0.000	0.000	0.000	0.000
529	B	683	PRO	0	0.045	0.032	64.567	0.000	0.000	0.000	0.000	0.000	0.000
530	B	684	SER	0	0.028	0.011	62.078	0.001	0.001	0.000	0.000	0.000	0.000
531	B	685	ILE	0	-0.022	-0.015	55.209	-0.002	-0.002	0.000	0.000	0.000	0.000
532	B	686	ASN	0	0.019	0.016	58.342	0.001	0.001	0.000	0.000	0.000	0.000
533	B	687	THR	0	-0.087	-0.044	53.232	-0.001	-0.001	0.000	0.000	0.000	0.000
534	B	688	ASN	0	0.101	0.035	52.086	0.000	0.000	0.000	0.000	0.000	0.000
535	B	689	PRO	0	0.033	0.023	50.231	-0.001	-0.001	0.000	0.000	0.000	0.000
536	B	690	LEU	0	0.006	0.000	44.432	-0.001	-0.001	0.000	0.000	0.000	0.000
537	B	691	PRO	0	-0.052	-0.019	42.810	-0.004	-0.004	0.000	0.000	0.000	0.000
538	B	692	LYS	1	0.997	1.001	44.820	0.045	0.045	0.000	0.000	0.000	0.000
539	B	693	ASP	-1	-0.819	-0.906	43.170	-0.065	-0.065	0.000	0.000	0.000	0.000
540	B	694	ALA	0	-0.008	-0.014	39.006	0.001	0.001	0.000	0.000	0.000	0.000
541	B	695	LYS	1	0.966	0.995	38.871	0.064	0.064	0.000	0.000	0.000	0.000
542	B	696	TYR	0	-0.023	-0.016	39.222	-0.004	-0.004	0.000	0.000	0.000	0.000
543	B	697	ASN	0	0.049	0.016	35.597	0.008	0.008	0.000	0.000	0.000	0.000
544	B	698	THR	0	-0.027	-0.021	34.532	0.004	0.004	0.000	0.000	0.000	0.000
545	B	699	ALA	0	0.012	0.002	36.256	0.000	0.000	0.000	0.000	0.000	0.000
546	B	700	ARG	1	0.924	0.956	38.949	0.052	0.052	0.000	0.000	0.000	0.000
547	B	701	LYS	1	0.984	0.994	31.799	0.071	0.071	0.000	0.000	0.000	0.000
548	B	702	LYS	1	0.875	0.933	31.905	0.086	0.086	0.000	0.000	0.000	0.000
549	B	703	LEU	0	-0.004	0.009	37.384	0.001	0.001	0.000	0.000	0.000	0.000
550	B	704	GLN	0	-0.029	-0.033	37.599	-0.001	-0.001	0.000	0.000	0.000	0.000
551	B	705	ILE	0	0.040	0.017	34.297	0.002	0.002	0.000	0.000	0.000	0.000
552	B	706	LEU	0	-0.031	-0.005	37.657	0.002	0.002	0.000	0.000	0.000	0.000
553	B	707	LYS	1	0.828	0.889	40.600	0.018	0.018	0.000	0.000	0.000	0.000
554	B	708	GLU	-1	-0.858	-0.907	36.430	-0.017	-0.017	0.000	0.000	0.000	0.000
555	B	709	PHE	0	-0.006	-0.009	34.641	0.003	0.003	0.000	0.000	0.000	0.000
556	B	710	LEU	0	0.008	-0.003	40.525	0.003	0.003	0.000	0.000	0.000	0.000
557	B	711	SER	0	0.022	0.017	43.162	0.002	0.002	0.000	0.000	0.000	0.000
558	B	712	ASP	-1	-0.819	-0.891	40.103	0.003	0.003	0.000	0.000	0.000	0.000
559	B	713	TYR	0	-0.025	-0.038	40.007	0.001	0.001	0.000	0.000	0.000	0.000
560	B	714	TYR	0	0.043	0.029	44.546	0.001	0.001	0.000	0.000	0.000	0.000
561	B	715	PHE	0	0.020	0.010	45.640	0.001	0.001	0.000	0.000	0.000	0.000
562	B	716	ILE	0	-0.003	-0.004	44.791	0.000	0.000	0.000	0.000	0.000	0.000
563	B	717	LEU	0	-0.014	-0.005	47.318	0.000	0.000	0.000	0.000	0.000	0.000
564	B	718	ARG	1	0.929	0.978	49.754	-0.002	-0.002	0.000	0.000	0.000	0.000
565	B	719	GLN	0	-0.021	-0.005	50.568	0.000	0.000	0.000	0.000	0.000	0.000
566	B	720	PHE	0	0.042	0.009	46.966	0.000	0.000	0.000	0.000	0.000	0.000
567	B	721	GLU	-1	-0.775	-0.853	52.605	-0.009	-0.009	0.000	0.000	0.000	0.000
568	B	722	GLN	0	0.026	0.011	55.724	-0.001	-0.001	0.000	0.000	0.000	0.000
569	B	723	MET	0	-0.047	-0.014	53.446	0.001	0.001	0.000	0.000	0.000	0.000
570	B	724	LYS	1	0.842	0.916	56.511	0.011	0.011	0.000	0.000	0.000	0.000
571	B	725	VAL	0	-0.049	-0.017	58.633	0.000	0.000	0.000	0.000	0.000	0.000
572	B	726	GLN	0	-0.062	-0.016	59.747	0.001	0.001	0.000	0.000	0.000	0.000
573	B	727	PHE	0	-0.025	-0.020	57.435	0.000	0.000	0.000	0.000	0.000	0.000
574	B	728	ALA	0	0.046	0.026	59.472	-0.001	-0.001	0.000	0.000	0.000	0.000
575	B	729	ASP	-1	-0.815	-0.882	58.264	-0.008	-0.008	0.000	0.000	0.000	0.000
576	B	730	MET	0	-0.015	0.008	59.936	0.000	0.000	0.000	0.000	0.000	0.000
577	B	731	LYS	1	0.901	0.925	59.693	0.004	0.004	0.000	0.000	0.000	0.000
578	B	732	PRO	0	0.068	0.057	56.244	0.001	0.001	0.000	0.000	0.000	0.000
579	B	733	GLY	0	-0.008	0.003	59.205	0.001	0.001	0.000	0.000	0.000	0.000
580	B	734	LYS	1	0.972	0.961	58.465	-0.007	-0.007	0.000	0.000	0.000	0.000
581	B	735	ARG	1	0.990	0.986	60.300	-0.008	-0.008	0.000	0.000	0.000	0.000
582	B	736	GLN	0	-0.004	-0.025	62.917	0.001	0.001	0.000	0.000	0.000	0.000
583	B	737	LEU	0	0.048	0.039	55.155	0.000	0.000	0.000	0.000	0.000	0.000
584	B	738	ARG	1	1.018	1.018	57.007	-0.016	-0.016	0.000	0.000	0.000	0.000
585	B	739	ARG	1	0.847	0.913	59.760	-0.009	-0.009	0.000	0.000	0.000	0.000
586	B	740	ILE	0	0.050	0.023	59.442	0.000	0.000	0.000	0.000	0.000	0.000
587	B	741	GLN	0	0.037	0.029	53.968	0.000	0.000	0.000	0.000	0.000	0.000
588	B	742	ARG	1	0.877	0.934	58.590	-0.017	-0.017	0.000	0.000	0.000	0.000
589	B	743	GLN	0	0.018	0.035	61.047	0.000	0.000	0.000	0.000	0.000	0.000
590	B	744	THR	0	-0.028	-0.012	61.126	0.000	0.000	0.000	0.000	0.000	0.000
591	B	745	VAL	0	-0.016	-0.005	61.412	0.000	0.000	0.000	0.000	0.000	0.000
592	B	746	ASN	0	0.045	0.034	61.389	0.000	0.000	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(B:138:VAL)