FMO DATABASE

FMODB ID: M3YQZ

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	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	592
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-13030085.810065
FMO2-HF: Nuclear repulsion	12791179.96238
FMO2-HF: Total energy	-238905.847685
FMO2-MP2: Total energy	-239609.590918

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.
-7.33	-1.98	2.93	-2.831	-5.449	-0.011

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 : -0.028 / q_NPA : -0.014

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	-0.051	-0.013	3.865	0.399	2.147	-0.019	-0.863	-0.866	0.002
4	B	141	ALA	0	0.054	0.025	6.550	-0.010	-0.010	0.000	0.000	0.000	0.000
5	B	142	LEU	0	-0.034	-0.038	9.808	0.179	0.179	0.000	0.000	0.000	0.000
6	B	143	ILE	0	-0.002	0.013	13.251	-0.029	-0.029	0.000	0.000	0.000	0.000
7	B	144	PRO	0	0.062	0.022	16.705	0.055	0.055	0.000	0.000	0.000	0.000
8	B	145	SER	0	0.031	0.022	19.593	0.026	0.026	0.000	0.000	0.000	0.000
9	B	146	ASN	0	-0.045	-0.024	19.279	0.032	0.032	0.000	0.000	0.000	0.000
10	B	147	TRP	0	-0.018	-0.012	16.235	0.052	0.052	0.000	0.000	0.000	0.000
11	B	148	THR	0	0.053	0.031	21.600	0.014	0.014	0.000	0.000	0.000	0.000
12	B	149	SER	0	0.015	-0.004	24.975	0.012	0.012	0.000	0.000	0.000	0.000
13	B	150	VAL	0	-0.064	-0.024	26.909	0.010	0.010	0.000	0.000	0.000	0.000
14	B	151	ILE	0	0.046	0.030	28.463	0.008	0.008	0.000	0.000	0.000	0.000
15	B	152	PRO	0	-0.037	-0.005	29.041	-0.015	-0.015	0.000	0.000	0.000	0.000
16	B	153	LEU	0	0.013	0.012	29.238	0.010	0.010	0.000	0.000	0.000	0.000
17	B	154	LEU	0	-0.055	-0.021	32.370	0.000	0.000	0.000	0.000	0.000	0.000
18	B	155	THR	0	0.022	-0.015	33.633	0.004	0.004	0.000	0.000	0.000	0.000
19	B	156	SER	0	0.021	-0.007	36.374	0.005	0.005	0.000	0.000	0.000	0.000
20	B	157	ASP	-1	-0.822	-0.886	34.873	-0.126	-0.126	0.000	0.000	0.000	0.000
21	B	158	PHE	0	-0.013	-0.018	32.414	0.005	0.005	0.000	0.000	0.000	0.000
22	B	159	LYS	1	0.807	0.921	37.389	0.080	0.080	0.000	0.000	0.000	0.000
23	B	160	ASN	0	0.048	0.029	40.141	0.009	0.009	0.000	0.000	0.000	0.000
24	B	161	GLN	0	0.006	0.006	39.495	0.002	0.002	0.000	0.000	0.000	0.000
25	B	162	TYR	0	0.014	0.005	43.459	0.003	0.003	0.000	0.000	0.000	0.000
26	B	163	SER	0	-0.050	-0.035	44.472	0.001	0.001	0.000	0.000	0.000	0.000
27	B	164	VAL	0	0.030	0.030	46.766	0.000	0.000	0.000	0.000	0.000	0.000
28	B	165	ILE	0	-0.054	-0.024	48.014	0.002	0.002	0.000	0.000	0.000	0.000
29	B	166	SER	0	0.104	0.045	51.047	0.000	0.000	0.000	0.000	0.000	0.000
30	B	167	ARG	1	0.847	0.945	47.783	0.046	0.046	0.000	0.000	0.000	0.000
31	B	168	LEU	0	0.001	-0.012	48.849	0.001	0.001	0.000	0.000	0.000	0.000
32	B	169	LYS	1	0.930	0.976	53.466	0.026	0.026	0.000	0.000	0.000	0.000
33	B	170	ASN	0	0.004	-0.008	54.424	0.002	0.002	0.000	0.000	0.000	0.000
34	B	171	PRO	0	0.082	0.031	58.212	-0.001	-0.001	0.000	0.000	0.000	0.000
35	B	172	ASN	0	0.004	0.006	56.159	0.000	0.000	0.000	0.000	0.000	0.000
36	B	173	MET	0	-0.094	-0.020	51.889	-0.001	-0.001	0.000	0.000	0.000	0.000
37	B	174	LYS	1	0.864	0.920	56.274	0.025	0.025	0.000	0.000	0.000	0.000
38	B	175	PRO	0	0.004	-0.003	57.136	-0.001	-0.001	0.000	0.000	0.000	0.000
39	B	176	VAL	0	0.003	0.005	56.201	0.002	0.002	0.000	0.000	0.000	0.000
40	B	177	PRO	0	0.013	0.023	56.590	-0.002	-0.002	0.000	0.000	0.000	0.000
41	B	178	TYR	0	-0.003	-0.030	57.084	-0.002	-0.002	0.000	0.000	0.000	0.000
42	B	179	ALA	0	0.013	0.007	53.493	0.000	0.000	0.000	0.000	0.000	0.000
43	B	180	GLY	0	0.008	0.001	51.715	-0.001	-0.001	0.000	0.000	0.000	0.000
44	B	181	ASP	-1	-0.814	-0.889	52.071	-0.045	-0.045	0.000	0.000	0.000	0.000
45	B	182	ILE	0	0.015	0.006	54.164	0.000	0.000	0.000	0.000	0.000	0.000
46	B	183	ILE	0	-0.009	0.001	48.331	0.000	0.000	0.000	0.000	0.000	0.000
47	B	184	LYS	1	0.772	0.880	49.593	0.050	0.050	0.000	0.000	0.000	0.000
48	B	185	LEU	0	-0.003	0.007	50.461	-0.001	-0.001	0.000	0.000	0.000	0.000
49	B	186	MET	0	0.005	0.013	50.051	0.001	0.001	0.000	0.000	0.000	0.000
50	B	187	ALA	0	-0.022	-0.011	46.202	0.000	0.000	0.000	0.000	0.000	0.000
51	B	188	PHE	0	-0.011	-0.013	46.986	-0.001	-0.001	0.000	0.000	0.000	0.000
52	B	189	ILE	0	-0.004	-0.004	49.063	0.000	0.000	0.000	0.000	0.000	0.000
53	B	190	ASN	0	-0.024	-0.009	43.307	0.004	0.004	0.000	0.000	0.000	0.000
54	B	191	LYS	1	0.781	0.871	41.108	0.063	0.063	0.000	0.000	0.000	0.000
55	B	192	PHE	0	-0.027	-0.019	45.353	-0.002	-0.002	0.000	0.000	0.000	0.000
56	B	193	SER	0	0.030	0.021	46.074	0.002	0.002	0.000	0.000	0.000	0.000
57	B	194	SER	0	-0.036	-0.020	47.126	0.002	0.002	0.000	0.000	0.000	0.000
58	B	195	PHE	0	-0.055	-0.034	47.725	0.001	0.001	0.000	0.000	0.000	0.000
59	B	196	PHE	0	0.017	0.010	51.775	0.001	0.001	0.000	0.000	0.000	0.000
60	B	197	HIS	0	0.060	0.032	53.484	0.000	0.000	0.000	0.000	0.000	0.000
61	B	198	SER	0	0.043	0.003	53.781	-0.001	-0.001	0.000	0.000	0.000	0.000
62	B	199	ASP	-1	-0.862	-0.922	54.746	-0.016	-0.016	0.000	0.000	0.000	0.000
63	B	200	LEU	0	-0.022	-0.008	55.511	0.000	0.000	0.000	0.000	0.000	0.000
64	B	201	GLN	0	-0.043	-0.021	49.771	-0.002	-0.002	0.000	0.000	0.000	0.000
65	B	202	ASN	0	0.006	0.001	51.314	-0.001	-0.001	0.000	0.000	0.000	0.000
66	B	203	LEU	0	-0.027	0.006	53.619	0.001	0.001	0.000	0.000	0.000	0.000
67	B	204	SER	0	-0.004	-0.021	53.377	-0.001	-0.001	0.000	0.000	0.000	0.000
68	B	205	PHE	0	-0.036	-0.031	53.013	-0.001	-0.001	0.000	0.000	0.000	0.000
69	B	206	GLN	0	0.030	-0.010	55.167	-0.001	-0.001	0.000	0.000	0.000	0.000
70	B	207	ASP	-1	-0.778	-0.862	57.765	-0.018	-0.018	0.000	0.000	0.000	0.000
71	B	208	PHE	0	0.048	-0.004	54.541	0.000	0.000	0.000	0.000	0.000	0.000
72	B	209	GLU	-1	-0.781	-0.874	58.915	-0.026	-0.026	0.000	0.000	0.000	0.000
73	B	210	VAL	0	0.027	0.015	61.437	0.000	0.000	0.000	0.000	0.000	0.000
74	B	211	GLY	0	-0.021	-0.011	62.805	0.001	0.001	0.000	0.000	0.000	0.000
75	B	212	LEU	0	-0.056	-0.044	61.236	0.000	0.000	0.000	0.000	0.000	0.000
76	B	213	ASP	-1	-0.899	-0.916	64.797	-0.020	-0.020	0.000	0.000	0.000	0.000
77	B	214	LEU	0	-0.018	0.004	60.903	-0.001	-0.001	0.000	0.000	0.000	0.000
78	B	215	TYR	0	0.046	0.008	63.743	0.001	0.001	0.000	0.000	0.000	0.000
79	B	216	PRO	0	0.005	-0.005	59.690	-0.001	-0.001	0.000	0.000	0.000	0.000
80	B	217	GLY	0	0.010	0.004	60.981	0.001	0.001	0.000	0.000	0.000	0.000
81	B	218	ASP	-1	-0.751	-0.869	62.441	-0.029	-0.029	0.000	0.000	0.000	0.000
82	B	219	PRO	0	-0.061	-0.044	61.445	-0.001	-0.001	0.000	0.000	0.000	0.000
83	B	220	ASN	0	-0.082	-0.049	62.174	-0.002	-0.002	0.000	0.000	0.000	0.000
84	B	221	GLY	0	-0.035	-0.034	63.282	-0.001	-0.001	0.000	0.000	0.000	0.000
85	B	222	SER	0	-0.037	-0.028	63.019	-0.001	-0.001	0.000	0.000	0.000	0.000
86	B	223	ALA	0	-0.026	0.000	65.176	0.000	0.000	0.000	0.000	0.000	0.000
87	B	224	ALA	0	0.008	-0.006	67.129	0.000	0.000	0.000	0.000	0.000	0.000
88	B	225	GLY	0	0.030	0.022	68.653	0.001	0.001	0.000	0.000	0.000	0.000
89	B	226	ILE	0	-0.067	-0.031	64.429	-0.001	-0.001	0.000	0.000	0.000	0.000
90	B	227	VAL	0	0.028	0.007	64.893	0.001	0.001	0.000	0.000	0.000	0.000
91	B	228	LYS	1	0.893	0.967	66.371	0.013	0.013	0.000	0.000	0.000	0.000
92	B	229	GLY	0	0.008	0.001	65.052	0.001	0.001	0.000	0.000	0.000	0.000
93	B	230	PRO	0	-0.043	-0.040	62.557	-0.001	-0.001	0.000	0.000	0.000	0.000
94	B	231	GLU	-1	-0.976	-0.984	64.928	-0.012	-0.012	0.000	0.000	0.000	0.000
95	B	232	ASP	-1	-0.789	-0.859	68.563	-0.012	-0.012	0.000	0.000	0.000	0.000
96	B	233	THR	0	-0.112	-0.073	69.536	0.000	0.000	0.000	0.000	0.000	0.000
97	B	234	SER	0	0.009	0.002	70.995	-0.001	-0.001	0.000	0.000	0.000	0.000
98	B	235	LEU	0	-0.078	-0.044	70.300	0.000	0.000	0.000	0.000	0.000	0.000
99	B	236	LEU	0	-0.050	-0.007	69.586	0.001	0.001	0.000	0.000	0.000	0.000
100	B	237	LEU	0	0.053	0.021	69.874	-0.001	-0.001	0.000	0.000	0.000	0.000
101	B	238	TYR	0	-0.007	-0.039	63.609	0.001	0.001	0.000	0.000	0.000	0.000
102	B	239	PRO	0	-0.054	-0.045	69.259	0.001	0.001	0.000	0.000	0.000	0.000
103	B	240	ASP	-1	-0.774	-0.884	72.398	-0.013	-0.013	0.000	0.000	0.000	0.000
104	B	241	PHE	0	-0.059	-0.017	65.014	0.001	0.001	0.000	0.000	0.000	0.000
105	B	242	MET	0	-0.054	-0.029	64.179	0.000	0.000	0.000	0.000	0.000	0.000
106	B	243	ALA	0	0.053	0.034	69.471	0.000	0.000	0.000	0.000	0.000	0.000
107	B	244	ILE	0	0.068	0.019	70.188	-0.001	-0.001	0.000	0.000	0.000	0.000
108	B	245	LYS	1	0.867	0.922	66.171	0.010	0.010	0.000	0.000	0.000	0.000
109	B	246	ASP	-1	-0.828	-0.912	65.992	-0.011	-0.011	0.000	0.000	0.000	0.000
110	B	247	ILE	0	0.045	0.031	66.072	-0.001	-0.001	0.000	0.000	0.000	0.000
111	B	248	VAL	0	0.010	0.005	67.179	-0.001	-0.001	0.000	0.000	0.000	0.000
112	B	249	TYR	0	-0.108	-0.077	61.080	0.000	0.000	0.000	0.000	0.000	0.000
113	B	250	CYS	0	-0.008	0.007	62.854	-0.001	-0.001	0.000	0.000	0.000	0.000
114	B	251	GLN	0	0.031	0.002	63.470	-0.001	-0.001	0.000	0.000	0.000	0.000
115	B	252	ASP	-1	-0.844	-0.905	65.786	-0.017	-0.017	0.000	0.000	0.000	0.000
116	B	253	LYS	1	0.799	0.889	58.357	0.017	0.017	0.000	0.000	0.000	0.000
117	B	254	MET	0	0.019	0.017	58.956	-0.001	-0.001	0.000	0.000	0.000	0.000
118	B	255	ASN	0	-0.024	-0.017	62.377	-0.002	-0.002	0.000	0.000	0.000	0.000
119	B	256	LEU	0	-0.010	0.010	60.485	0.000	0.000	0.000	0.000	0.000	0.000
120	B	257	LEU	0	-0.002	0.000	56.115	-0.001	-0.001	0.000	0.000	0.000	0.000
121	B	258	PHE	0	0.005	-0.014	59.680	-0.002	-0.002	0.000	0.000	0.000	0.000
122	B	259	LEU	0	-0.006	0.001	62.185	-0.001	-0.001	0.000	0.000	0.000	0.000
123	B	260	SER	0	0.005	-0.024	57.885	0.000	0.000	0.000	0.000	0.000	0.000
124	B	261	LEU	0	-0.033	-0.014	55.441	-0.001	-0.001	0.000	0.000	0.000	0.000
125	B	262	LEU	0	-0.018	0.001	58.565	-0.001	-0.001	0.000	0.000	0.000	0.000
126	B	263	ASP	-1	-0.815	-0.898	61.260	-0.027	-0.027	0.000	0.000	0.000	0.000
127	B	264	LEU	0	0.038	0.031	53.266	-0.001	-0.001	0.000	0.000	0.000	0.000
128	B	265	THR	0	-0.014	-0.022	56.776	-0.003	-0.003	0.000	0.000	0.000	0.000
129	B	266	PHE	0	-0.058	-0.008	58.514	-0.001	-0.001	0.000	0.000	0.000	0.000
130	B	267	THR	0	-0.065	-0.062	61.760	0.000	0.000	0.000	0.000	0.000	0.000
131	B	268	GLU	-1	-0.918	-0.954	56.743	-0.030	-0.030	0.000	0.000	0.000	0.000
132	B	269	ASN	0	-0.008	-0.010	57.377	-0.001	-0.001	0.000	0.000	0.000	0.000
133	B	270	PHE	0	-0.032	-0.007	58.799	-0.001	-0.001	0.000	0.000	0.000	0.000
134	B	271	ASP	-1	-0.782	-0.869	54.789	-0.032	-0.032	0.000	0.000	0.000	0.000
135	B	272	GLY	0	0.065	0.034	55.882	-0.002	-0.002	0.000	0.000	0.000	0.000
136	B	273	LYS	1	0.830	0.913	51.167	0.042	0.042	0.000	0.000	0.000	0.000
137	B	274	SER	0	0.030	0.001	52.504	0.001	0.001	0.000	0.000	0.000	0.000
138	B	275	ALA	0	-0.013	-0.005	48.400	0.000	0.000	0.000	0.000	0.000	0.000
139	B	276	LYS	1	0.949	0.974	47.626	0.022	0.022	0.000	0.000	0.000	0.000
140	B	277	LYS	1	0.821	0.891	49.599	0.032	0.032	0.000	0.000	0.000	0.000
141	B	278	LYS	1	0.989	0.993	50.143	0.018	0.018	0.000	0.000	0.000	0.000
142	B	279	GLY	0	0.025	0.021	53.090	0.001	0.001	0.000	0.000	0.000	0.000
143	B	280	PRO	0	-0.034	-0.026	56.908	0.001	0.001	0.000	0.000	0.000	0.000
144	B	281	LEU	0	0.042	0.044	54.209	-0.001	-0.001	0.000	0.000	0.000	0.000
145	B	282	THR	0	0.057	0.044	58.393	0.001	0.001	0.000	0.000	0.000	0.000
146	B	283	THR	0	-0.012	-0.017	60.335	0.001	0.001	0.000	0.000	0.000	0.000
147	B	284	TRP	0	-0.006	-0.029	62.629	0.000	0.000	0.000	0.000	0.000	0.000
148	B	285	GLU	-1	-0.914	-0.954	64.201	-0.014	-0.014	0.000	0.000	0.000	0.000
149	B	286	ASN	0	-0.022	0.003	64.736	0.000	0.000	0.000	0.000	0.000	0.000
150	B	287	LEU	0	-0.008	-0.007	65.396	0.000	0.000	0.000	0.000	0.000	0.000
151	B	288	LYS	1	0.804	0.899	67.188	0.015	0.015	0.000	0.000	0.000	0.000
152	B	289	SER	0	0.047	0.051	70.717	0.001	0.001	0.000	0.000	0.000	0.000
153	B	290	SER	0	0.024	0.006	72.663	0.000	0.000	0.000	0.000	0.000	0.000
154	B	291	SER	0	-0.044	-0.025	74.003	0.000	0.000	0.000	0.000	0.000	0.000
155	B	292	LYS	1	0.922	0.938	76.139	0.016	0.016	0.000	0.000	0.000	0.000
156	B	293	LYS	1	0.910	0.948	73.433	0.020	0.020	0.000	0.000	0.000	0.000
157	B	294	VAL	0	0.010	0.027	68.988	-0.001	-0.001	0.000	0.000	0.000	0.000
158	B	295	PHE	0	0.092	0.046	66.238	-0.001	-0.001	0.000	0.000	0.000	0.000
159	B	296	SER	0	-0.027	-0.029	69.596	-0.001	-0.001	0.000	0.000	0.000	0.000
160	B	297	ASN	0	0.006	0.004	70.137	0.000	0.000	0.000	0.000	0.000	0.000
161	B	298	PRO	0	0.050	0.014	65.306	-0.001	-0.001	0.000	0.000	0.000	0.000
162	B	299	LEU	0	0.041	0.020	66.941	-0.001	-0.001	0.000	0.000	0.000	0.000
163	B	300	TYR	0	-0.035	-0.009	68.850	-0.001	-0.001	0.000	0.000	0.000	0.000
164	B	301	ARG	1	0.840	0.914	63.643	0.030	0.030	0.000	0.000	0.000	0.000
165	B	302	LEU	0	0.018	0.011	62.987	-0.001	-0.001	0.000	0.000	0.000	0.000
166	B	303	ARG	1	0.793	0.851	66.117	0.025	0.025	0.000	0.000	0.000	0.000
167	B	304	LEU	0	-0.020	0.021	68.723	0.000	0.000	0.000	0.000	0.000	0.000
168	B	305	VAL	0	0.043	0.020	63.295	-0.001	-0.001	0.000	0.000	0.000	0.000
169	B	306	ALA	0	-0.008	-0.003	63.985	-0.002	-0.002	0.000	0.000	0.000	0.000
170	B	307	ARG	1	0.773	0.846	64.553	0.035	0.035	0.000	0.000	0.000	0.000
171	B	308	GLU	-1	-0.926	-0.958	62.869	-0.041	-0.041	0.000	0.000	0.000	0.000
172	B	309	TRP	0	-0.052	-0.047	60.107	-0.002	-0.002	0.000	0.000	0.000	0.000
173	B	310	GLY	0	0.046	0.043	59.512	-0.002	-0.002	0.000	0.000	0.000	0.000
174	B	311	TYR	0	0.038	0.020	60.994	0.001	0.001	0.000	0.000	0.000	0.000
175	B	312	PRO	0	0.033	0.016	60.401	-0.002	-0.002	0.000	0.000	0.000	0.000
176	B	313	ARG	1	0.847	0.916	57.173	0.047	0.047	0.000	0.000	0.000	0.000
177	B	314	GLU	-1	-0.794	-0.893	60.610	-0.041	-0.041	0.000	0.000	0.000	0.000
178	B	315	TRP	0	-0.065	-0.047	64.232	0.001	0.001	0.000	0.000	0.000	0.000
179	B	316	ARG	1	0.839	0.922	59.979	0.045	0.045	0.000	0.000	0.000	0.000
180	B	317	GLN	0	0.029	0.013	66.866	0.001	0.001	0.000	0.000	0.000	0.000
181	B	318	GLN	0	-0.054	-0.021	67.967	-0.001	-0.001	0.000	0.000	0.000	0.000
182	B	319	LEU	0	0.010	-0.007	67.484	0.001	0.001	0.000	0.000	0.000	0.000
183	B	320	PRO	0	0.007	0.002	71.278	-0.001	-0.001	0.000	0.000	0.000	0.000
184	B	321	SER	0	0.015	0.015	73.076	0.001	0.001	0.000	0.000	0.000	0.000
185	B	322	ASP	-1	-0.922	-0.952	71.203	-0.035	-0.035	0.000	0.000	0.000	0.000
186	B	323	GLN	0	-0.093	-0.052	71.553	-0.001	-0.001	0.000	0.000	0.000	0.000
187	B	324	ASP	-1	-0.803	-0.871	70.411	-0.038	-0.038	0.000	0.000	0.000	0.000
188	B	325	ILE	0	-0.029	-0.031	64.086	-0.001	-0.001	0.000	0.000	0.000	0.000
189	B	326	SER	0	0.032	0.019	63.660	-0.001	-0.001	0.000	0.000	0.000	0.000
190	B	327	LYS	1	0.846	0.908	59.164	0.050	0.050	0.000	0.000	0.000	0.000
191	B	328	PRO	0	-0.004	0.001	62.073	-0.002	-0.002	0.000	0.000	0.000	0.000
192	B	329	LYS	1	0.905	0.982	64.264	0.047	0.047	0.000	0.000	0.000	0.000
193	B	330	THR	0	-0.068	-0.059	66.973	0.000	0.000	0.000	0.000	0.000	0.000
194	B	331	ALA	0	0.028	0.032	70.366	0.001	0.001	0.000	0.000	0.000	0.000
195	B	332	LEU	0	-0.002	-0.006	71.746	-0.002	-0.002	0.000	0.000	0.000	0.000
196	B	333	PHE	0	-0.057	-0.011	74.018	0.001	0.001	0.000	0.000	0.000	0.000
197	B	334	GLU	-1	-0.772	-0.896	75.187	-0.037	-0.037	0.000	0.000	0.000	0.000
198	B	335	GLN	0	-0.053	-0.038	76.508	-0.001	-0.001	0.000	0.000	0.000	0.000
199	B	336	ASP	-1	-0.926	-0.962	77.820	-0.036	-0.036	0.000	0.000	0.000	0.000
200	B	337	GLU	-1	-0.852	-0.893	71.529	-0.043	-0.043	0.000	0.000	0.000	0.000
201	B	338	GLN	0	-0.017	-0.023	73.531	0.000	0.000	0.000	0.000	0.000	0.000
202	B	339	THR	0	-0.017	-0.016	75.224	0.000	0.000	0.000	0.000	0.000	0.000
203	B	340	PRO	0	-0.031	-0.007	76.836	-0.001	-0.001	0.000	0.000	0.000	0.000
204	B	341	VAL	0	0.006	0.004	73.594	0.000	0.000	0.000	0.000	0.000	0.000
205	B	342	VAL	0	0.026	0.009	75.406	0.001	0.001	0.000	0.000	0.000	0.000
206	B	343	ASP	-1	-0.753	-0.854	73.395	-0.041	-0.041	0.000	0.000	0.000	0.000
207	B	344	PRO	0	-0.014	-0.012	73.935	-0.001	-0.001	0.000	0.000	0.000	0.000
208	B	345	SER	0	-0.064	-0.042	72.794	-0.001	-0.001	0.000	0.000	0.000	0.000
209	B	346	HIS	1	0.781	0.882	67.883	0.045	0.045	0.000	0.000	0.000	0.000
210	B	347	PRO	0	-0.008	0.003	69.692	0.000	0.000	0.000	0.000	0.000	0.000
211	B	348	GLU	-1	-0.943	-0.972	65.942	-0.053	-0.053	0.000	0.000	0.000	0.000
212	B	349	ILE	0	-0.016	-0.018	67.276	-0.001	-0.001	0.000	0.000	0.000	0.000
213	B	350	LEU	0	0.024	0.012	63.800	0.000	0.000	0.000	0.000	0.000	0.000
214	B	351	THR	0	-0.079	-0.048	66.086	-0.001	-0.001	0.000	0.000	0.000	0.000
215	B	352	PRO	0	-0.004	0.014	67.965	0.001	0.001	0.000	0.000	0.000	0.000
216	B	353	ASN	0	0.007	0.000	70.723	0.000	0.000	0.000	0.000	0.000	0.000
217	B	354	ILE	0	-0.040	-0.008	70.460	-0.002	-0.002	0.000	0.000	0.000	0.000
218	B	355	TYR	0	-0.048	-0.056	68.357	0.000	0.000	0.000	0.000	0.000	0.000
219	B	356	THR	0	-0.008	-0.006	69.333	0.000	0.000	0.000	0.000	0.000	0.000
220	B	357	TRP	0	-0.010	-0.010	63.973	0.000	0.000	0.000	0.000	0.000	0.000
221	B	358	ASN	0	-0.021	-0.020	67.959	0.000	0.000	0.000	0.000	0.000	0.000
222	B	359	ALA	0	0.027	0.017	64.186	-0.001	-0.001	0.000	0.000	0.000	0.000
223	B	360	ASN	0	-0.014	-0.023	60.690	0.002	0.002	0.000	0.000	0.000	0.000
224	B	361	GLU	-1	-0.726	-0.819	64.544	-0.037	-0.037	0.000	0.000	0.000	0.000
225	B	362	PRO	0	-0.017	-0.017	67.518	0.000	0.000	0.000	0.000	0.000	0.000
226	B	363	LEU	0	0.004	0.021	68.670	0.001	0.001	0.000	0.000	0.000	0.000
227	B	364	PRO	0	0.052	0.018	71.042	0.000	0.000	0.000	0.000	0.000	0.000
228	B	365	LEU	0	-0.002	-0.002	74.727	0.000	0.000	0.000	0.000	0.000	0.000
229	B	366	GLU	-1	-0.879	-0.935	76.173	-0.023	-0.023	0.000	0.000	0.000	0.000
230	B	367	SER	0	0.002	-0.012	73.730	0.001	0.001	0.000	0.000	0.000	0.000
231	B	368	ASN	0	-0.056	-0.025	69.968	0.000	0.000	0.000	0.000	0.000	0.000
232	B	369	PRO	0	0.037	0.010	68.553	0.001	0.001	0.000	0.000	0.000	0.000
233	B	370	LEU	0	0.014	0.020	65.907	0.001	0.001	0.000	0.000	0.000	0.000
234	B	371	TYR	0	-0.025	-0.023	69.164	0.001	0.001	0.000	0.000	0.000	0.000
235	B	372	ASN	0	-0.001	0.006	72.245	0.002	0.002	0.000	0.000	0.000	0.000
236	B	373	ARG	1	0.889	0.926	73.987	0.024	0.024	0.000	0.000	0.000	0.000
237	B	374	GLU	-1	-0.801	-0.876	75.688	-0.018	-0.018	0.000	0.000	0.000	0.000
238	B	375	MET	0	-0.058	-0.020	69.086	0.000	0.000	0.000	0.000	0.000	0.000
239	B	376	ASP	-1	-0.815	-0.856	71.979	-0.023	-0.023	0.000	0.000	0.000	0.000
240	B	377	LYS	1	0.860	0.917	73.696	0.018	0.018	0.000	0.000	0.000	0.000
241	B	378	ASN	0	-0.074	-0.029	73.487	0.001	0.001	0.000	0.000	0.000	0.000
242	B	379	GLY	0	0.092	0.037	69.822	0.000	0.000	0.000	0.000	0.000	0.000
243	B	380	ILE	0	-0.020	-0.011	63.751	0.000	0.000	0.000	0.000	0.000	0.000
244	B	381	LEU	0	0.026	-0.001	67.850	-0.001	-0.001	0.000	0.000	0.000	0.000
245	B	382	ALA	0	-0.018	0.016	69.996	0.000	0.000	0.000	0.000	0.000	0.000
246	B	383	LEU	0	-0.053	-0.016	67.613	0.000	0.000	0.000	0.000	0.000	0.000
247	B	384	LYS	1	0.932	0.947	69.585	0.027	0.027	0.000	0.000	0.000	0.000
248	B	385	PRO	0	0.058	0.018	66.936	-0.001	-0.001	0.000	0.000	0.000	0.000
249	B	386	MET	0	0.042	0.024	60.839	-0.001	-0.001	0.000	0.000	0.000	0.000
250	B	387	ASP	-1	-0.794	-0.884	63.682	-0.030	-0.030	0.000	0.000	0.000	0.000
251	B	388	ARG	1	0.813	0.904	64.536	0.022	0.022	0.000	0.000	0.000	0.000
252	B	389	VAL	0	0.036	0.016	58.711	-0.001	-0.001	0.000	0.000	0.000	0.000
253	B	390	VAL	0	-0.035	-0.003	59.844	-0.002	-0.002	0.000	0.000	0.000	0.000
254	B	391	LEU	0	-0.001	0.002	60.724	-0.001	-0.001	0.000	0.000	0.000	0.000
255	B	392	LEU	0	0.027	0.013	58.622	-0.001	-0.001	0.000	0.000	0.000	0.000
256	B	393	ARG	1	0.756	0.861	55.234	0.041	0.041	0.000	0.000	0.000	0.000
257	B	394	ALA	0	0.007	0.003	56.306	-0.002	-0.002	0.000	0.000	0.000	0.000
258	B	395	LEU	0	0.005	0.001	57.931	-0.001	-0.001	0.000	0.000	0.000	0.000
259	B	396	THR	0	0.004	0.007	52.276	0.000	0.000	0.000	0.000	0.000	0.000
260	B	397	ASP	-1	-0.793	-0.892	52.848	-0.052	-0.052	0.000	0.000	0.000	0.000
261	B	398	TRP	0	-0.037	-0.030	54.097	-0.001	-0.001	0.000	0.000	0.000	0.000
262	B	399	CYS	0	0.002	0.015	54.926	-0.001	-0.001	0.000	0.000	0.000	0.000
263	B	400	ALA	0	0.036	0.014	50.072	-0.001	-0.001	0.000	0.000	0.000	0.000
264	B	401	SER	0	-0.058	-0.024	51.087	-0.003	-0.003	0.000	0.000	0.000	0.000
265	B	402	HIS	1	0.834	0.919	53.347	0.046	0.046	0.000	0.000	0.000	0.000
266	B	403	SER	0	0.012	0.009	53.751	0.001	0.001	0.000	0.000	0.000	0.000
267	B	404	SER	0	-0.050	-0.040	52.896	-0.001	-0.001	0.000	0.000	0.000	0.000
268	B	405	ALA	0	-0.004	-0.003	51.495	-0.002	-0.002	0.000	0.000	0.000	0.000
269	B	406	ILE	0	0.027	0.004	49.269	-0.001	-0.001	0.000	0.000	0.000	0.000
270	B	407	HIS	0	-0.032	-0.011	48.211	-0.005	-0.005	0.000	0.000	0.000	0.000
271	B	408	ASP	-1	-0.803	-0.901	47.523	-0.054	-0.054	0.000	0.000	0.000	0.000
272	B	409	GLU	-1	-0.888	-0.932	43.758	-0.058	-0.058	0.000	0.000	0.000	0.000
273	B	410	ILE	0	0.051	0.011	43.564	-0.004	-0.004	0.000	0.000	0.000	0.000
274	B	411	TYR	0	0.041	0.038	42.681	-0.006	-0.006	0.000	0.000	0.000	0.000
275	B	412	LYS	1	0.892	0.951	41.600	0.047	0.047	0.000	0.000	0.000	0.000
276	B	413	LEU	0	-0.044	-0.023	38.005	0.002	0.002	0.000	0.000	0.000	0.000
277	B	414	THR	0	-0.037	-0.019	37.863	-0.006	-0.006	0.000	0.000	0.000	0.000
278	B	415	HIS	0	-0.010	0.005	37.575	-0.007	-0.007	0.000	0.000	0.000	0.000
279	B	416	GLY	0	0.020	0.020	34.774	0.003	0.003	0.000	0.000	0.000	0.000
280	B	417	LYS	1	0.917	0.944	32.343	0.096	0.096	0.000	0.000	0.000	0.000
281	B	418	LYS	1	0.878	0.924	25.818	0.136	0.136	0.000	0.000	0.000	0.000
282	B	419	ASP	-1	-0.816	-0.911	29.701	-0.143	-0.143	0.000	0.000	0.000	0.000
283	B	420	PRO	0	-0.037	-0.009	28.375	-0.009	-0.009	0.000	0.000	0.000	0.000
284	B	421	VAL	0	-0.002	-0.003	22.703	-0.010	-0.010	0.000	0.000	0.000	0.000
285	B	422	PHE	0	-0.041	-0.018	25.550	-0.022	-0.022	0.000	0.000	0.000	0.000
286	B	423	GLY	0	0.028	0.023	27.642	0.001	0.001	0.000	0.000	0.000	0.000
287	B	424	ILE	0	0.003	0.001	30.546	0.008	0.008	0.000	0.000	0.000	0.000
288	B	425	GLN	0	-0.016	-0.017	31.038	0.010	0.010	0.000	0.000	0.000	0.000
289	B	426	THR	0	-0.018	-0.020	35.246	0.006	0.006	0.000	0.000	0.000	0.000
290	B	427	GLN	0	-0.025	-0.008	37.717	0.003	0.003	0.000	0.000	0.000	0.000
291	B	428	GLN	0	0.024	0.005	33.687	-0.007	-0.007	0.000	0.000	0.000	0.000
292	B	429	VAL	0	0.012	0.014	34.077	0.008	0.008	0.000	0.000	0.000	0.000
293	B	430	PRO	0	0.106	0.053	33.225	-0.007	-0.007	0.000	0.000	0.000	0.000
294	B	431	ARG	1	0.758	0.878	24.202	0.155	0.155	0.000	0.000	0.000	0.000
295	B	432	TYR	0	0.047	-0.008	30.950	-0.003	-0.003	0.000	0.000	0.000	0.000
296	B	433	THR	0	-0.025	-0.023	32.557	0.002	0.002	0.000	0.000	0.000	0.000
297	B	434	ILE	0	0.007	0.003	31.763	0.000	0.000	0.000	0.000	0.000	0.000
298	B	435	GLU	-1	-0.824	-0.873	27.598	-0.126	-0.126	0.000	0.000	0.000	0.000
299	B	436	GLY	0	0.025	0.023	31.241	0.004	0.004	0.000	0.000	0.000	0.000
300	B	437	VAL	0	0.039	0.011	31.069	-0.006	-0.006	0.000	0.000	0.000	0.000
301	B	438	ASP	-1	-0.823	-0.923	30.027	-0.010	-0.010	0.000	0.000	0.000	0.000
302	B	439	ASN	0	-0.124	-0.073	27.541	0.000	0.000	0.000	0.000	0.000	0.000
303	B	440	THR	0	0.025	0.007	26.063	-0.012	-0.012	0.000	0.000	0.000	0.000
304	B	441	ILE	0	0.030	0.023	25.515	-0.003	-0.003	0.000	0.000	0.000	0.000
305	B	442	ASN	0	0.004	0.002	23.610	0.020	0.020	0.000	0.000	0.000	0.000
306	B	443	GLN	0	-0.097	-0.057	21.758	-0.007	-0.007	0.000	0.000	0.000	0.000
307	B	444	PHE	0	0.070	0.037	20.463	-0.015	-0.015	0.000	0.000	0.000	0.000
308	B	445	LYS	1	0.959	0.984	19.782	-0.014	-0.014	0.000	0.000	0.000	0.000
309	B	446	LYS	1	0.933	0.965	17.304	0.139	0.139	0.000	0.000	0.000	0.000
310	B	447	LEU	0	0.015	0.012	15.734	-0.015	-0.015	0.000	0.000	0.000	0.000
311	B	448	CYS	0	0.001	-0.003	15.269	-0.012	-0.012	0.000	0.000	0.000	0.000
312	B	449	SER	0	-0.030	-0.013	13.693	0.056	0.056	0.000	0.000	0.000	0.000
313	B	450	LEU	0	-0.020	-0.008	11.106	0.037	0.037	0.000	0.000	0.000	0.000
314	B	451	ILE	0	-0.010	-0.006	10.570	-0.069	-0.069	0.000	0.000	0.000	0.000
315	B	452	GLN	0	-0.020	-0.007	10.348	-0.069	-0.069	0.000	0.000	0.000	0.000
316	B	453	SER	0	-0.038	-0.015	6.083	-0.034	-0.034	0.000	0.000	0.000	0.000
317	B	454	ARG	1	0.866	0.901	6.423	0.640	0.640	0.000	0.000	0.000	0.000
318	B	455	TYR	0	-0.027	-0.037	8.360	-0.042	-0.042	0.000	0.000	0.000	0.000
319	B	456	GLU	-1	-0.855	-0.931	6.151	1.299	1.299	0.000	0.000	0.000	0.000
320	B	457	ILE	0	-0.014	0.007	2.287	0.349	1.466	1.977	-1.050	-2.044	-0.003
321	B	458	ARG	1	0.924	0.962	2.673	-6.292	-4.798	0.770	-0.626	-1.638	-0.011
322	B	459	SER	0	0.042	0.019	2.768	-0.234	0.634	0.202	-0.271	-0.799	0.001
323	B	460	LYS	1	0.937	0.963	4.309	-0.125	-0.002	0.000	-0.021	-0.102	0.000
324	B	461	LYS	1	1.027	1.004	7.566	-1.462	-1.462	0.000	0.000	0.000	0.000
325	B	462	LYS	1	0.947	0.976	9.519	-0.477	-0.477	0.000	0.000	0.000	0.000
326	B	463	HIS	0	-0.011	0.004	12.041	-0.063	-0.063	0.000	0.000	0.000	0.000
327	B	464	PHE	0	0.008	-0.002	11.100	-0.029	-0.029	0.000	0.000	0.000	0.000
328	B	465	VAL	0	0.021	0.001	12.044	-0.006	-0.006	0.000	0.000	0.000	0.000
329	B	466	LYS	1	0.966	0.994	14.827	-0.384	-0.384	0.000	0.000	0.000	0.000
330	B	467	GLN	0	0.061	0.038	17.301	-0.041	-0.041	0.000	0.000	0.000	0.000
331	B	468	LEU	0	0.049	0.046	19.357	-0.018	-0.018	0.000	0.000	0.000	0.000
332	B	469	LYS	1	0.878	0.922	18.604	-0.065	-0.065	0.000	0.000	0.000	0.000
333	B	470	GLU	-1	-0.815	-0.912	21.577	0.066	0.066	0.000	0.000	0.000	0.000
334	B	471	GLY	0	0.000	-0.002	22.694	-0.010	-0.010	0.000	0.000	0.000	0.000
335	B	472	LYS	1	0.849	0.920	16.726	0.065	0.065	0.000	0.000	0.000	0.000
336	B	473	LYS	1	0.978	0.979	17.524	-0.076	-0.076	0.000	0.000	0.000	0.000
337	B	474	PRO	0	0.042	0.031	19.528	0.025	0.025	0.000	0.000	0.000	0.000
338	B	475	ASP	-1	-0.742	-0.854	15.646	0.090	0.090	0.000	0.000	0.000	0.000
339	B	476	LEU	0	-0.052	-0.025	13.763	0.042	0.042	0.000	0.000	0.000	0.000
340	B	477	SER	0	-0.046	-0.031	16.295	0.044	0.044	0.000	0.000	0.000	0.000
341	B	478	ARG	1	0.949	0.951	18.791	-0.103	-0.103	0.000	0.000	0.000	0.000
342	B	479	LYS	1	0.833	0.914	12.584	-0.060	-0.060	0.000	0.000	0.000	0.000
343	B	480	LEU	0	-0.035	-0.015	14.044	0.077	0.077	0.000	0.000	0.000	0.000
344	B	481	GLU	-1	-0.880	-0.922	16.039	0.194	0.194	0.000	0.000	0.000	0.000
345	B	482	ILE	0	0.057	0.026	14.283	0.015	0.015	0.000	0.000	0.000	0.000
346	B	483	LEU	0	-0.037	-0.012	11.032	0.028	0.028	0.000	0.000	0.000	0.000
347	B	484	LYS	1	0.908	0.945	15.325	-0.291	-0.291	0.000	0.000	0.000	0.000
348	B	485	GLU	-1	-0.797	-0.878	18.470	0.161	0.161	0.000	0.000	0.000	0.000
349	B	486	ILE	0	0.046	0.024	14.435	0.003	0.003	0.000	0.000	0.000	0.000
350	B	487	LYS	1	0.814	0.908	11.912	-0.729	-0.729	0.000	0.000	0.000	0.000
351	B	488	ALA	0	-0.030	-0.002	18.892	0.001	0.001	0.000	0.000	0.000	0.000
352	B	489	GLU	-1	-0.823	-0.897	21.825	0.138	0.138	0.000	0.000	0.000	0.000
353	B	490	LEU	0	-0.032	-0.029	17.969	-0.003	-0.003	0.000	0.000	0.000	0.000
354	B	491	LYS	1	0.874	0.937	19.147	-0.400	-0.400	0.000	0.000	0.000	0.000
355	B	492	ASN	0	-0.048	-0.029	23.442	-0.002	-0.002	0.000	0.000	0.000	0.000
356	B	493	ALA	0	0.084	0.058	26.106	-0.013	-0.013	0.000	0.000	0.000	0.000
357	B	494	VAL	0	-0.053	-0.029	27.033	-0.011	-0.011	0.000	0.000	0.000	0.000
358	B	495	LYS	1	0.878	0.930	27.139	-0.134	-0.134	0.000	0.000	0.000	0.000
359	B	496	SER	0	-0.006	-0.003	28.313	-0.010	-0.010	0.000	0.000	0.000	0.000
360	B	497	GLU	-1	-0.883	-0.914	29.717	0.072	0.072	0.000	0.000	0.000	0.000
361	B	498	LYS	1	0.850	0.910	25.844	-0.064	-0.064	0.000	0.000	0.000	0.000
362	B	499	ASP	-1	-0.829	-0.909	27.104	0.048	0.048	0.000	0.000	0.000	0.000
363	B	500	GLU	-1	-0.741	-0.860	28.487	0.079	0.079	0.000	0.000	0.000	0.000
364	B	501	LEU	0	-0.064	-0.024	21.581	0.004	0.004	0.000	0.000	0.000	0.000
365	B	502	LEU	0	-0.069	-0.052	23.616	-0.006	-0.006	0.000	0.000	0.000	0.000
366	B	503	PHE	0	-0.015	-0.007	25.627	-0.007	-0.007	0.000	0.000	0.000	0.000
367	B	504	SER	0	0.017	-0.001	28.023	-0.004	-0.004	0.000	0.000	0.000	0.000
368	B	505	LEU	0	-0.029	-0.008	21.377	0.012	0.012	0.000	0.000	0.000	0.000
369	B	506	TYR	0	-0.050	-0.035	23.624	0.001	0.001	0.000	0.000	0.000	0.000
370	B	507	ASP	-1	-0.765	-0.870	24.546	0.033	0.033	0.000	0.000	0.000	0.000
371	B	508	LYS	1	0.800	0.886	22.397	-0.136	-0.136	0.000	0.000	0.000	0.000
372	B	509	TRP	0	0.021	-0.002	15.906	0.010	0.010	0.000	0.000	0.000	0.000
373	B	510	VAL	0	0.009	0.015	20.471	-0.016	-0.016	0.000	0.000	0.000	0.000
374	B	511	PRO	0	-0.024	-0.026	21.616	-0.016	-0.016	0.000	0.000	0.000	0.000
375	B	512	LEU	0	-0.065	-0.016	14.350	0.008	0.008	0.000	0.000	0.000	0.000
376	B	513	PHE	0	0.000	-0.022	17.619	-0.030	-0.030	0.000	0.000	0.000	0.000
377	B	514	GLU	-1	-0.937	-0.946	19.375	-0.119	-0.119	0.000	0.000	0.000	0.000
378	B	515	GLY	0	0.002	-0.016	18.226	0.018	0.018	0.000	0.000	0.000	0.000
379	B	516	GLU	-1	-0.842	-0.880	12.630	-0.338	-0.338	0.000	0.000	0.000	0.000
380	B	517	LEU	0	-0.038	-0.030	15.657	-0.054	-0.054	0.000	0.000	0.000	0.000
381	B	518	PRO	0	0.021	0.019	19.082	0.028	0.028	0.000	0.000	0.000	0.000
382	B	519	ASP	-1	-0.803	-0.850	22.058	-0.140	-0.140	0.000	0.000	0.000	0.000
383	B	520	GLN	0	0.029	0.017	21.584	-0.006	-0.006	0.000	0.000	0.000	0.000
384	B	521	PRO	0	-0.022	-0.021	22.159	0.013	0.013	0.000	0.000	0.000	0.000
385	B	522	LEU	0	-0.035	-0.018	25.097	0.010	0.010	0.000	0.000	0.000	0.000
386	B	523	ALA	0	0.059	0.060	26.904	0.011	0.011	0.000	0.000	0.000	0.000
387	B	524	ASN	0	0.034	0.007	28.368	-0.003	-0.003	0.000	0.000	0.000	0.000
388	B	525	PRO	0	-0.019	-0.002	31.847	-0.004	-0.004	0.000	0.000	0.000	0.000
389	B	526	PHE	0	-0.009	-0.014	33.063	-0.004	-0.004	0.000	0.000	0.000	0.000
390	B	527	SER	0	-0.010	-0.010	34.043	0.005	0.005	0.000	0.000	0.000	0.000
391	B	528	GLU	-1	-0.880	-0.923	30.568	-0.090	-0.090	0.000	0.000	0.000	0.000
392	B	529	ARG	1	0.805	0.890	33.956	0.062	0.062	0.000	0.000	0.000	0.000
393	B	530	LEU	0	-0.032	-0.021	30.627	0.001	0.001	0.000	0.000	0.000	0.000
394	B	531	TYR	0	0.015	-0.029	27.542	-0.007	-0.007	0.000	0.000	0.000	0.000
395	B	532	LYS	1	0.840	0.942	34.524	0.056	0.056	0.000	0.000	0.000	0.000
396	B	533	LEU	0	-0.018	-0.001	38.159	0.003	0.003	0.000	0.000	0.000	0.000
397	B	534	ARG	1	0.949	0.960	37.166	0.102	0.102	0.000	0.000	0.000	0.000
398	B	535	LEU	0	0.000	0.023	35.528	-0.003	-0.003	0.000	0.000	0.000	0.000
399	B	536	GLN	0	-0.027	0.004	37.712	0.006	0.006	0.000	0.000	0.000	0.000
400	B	537	GLU	-1	-0.702	-0.824	39.830	-0.058	-0.058	0.000	0.000	0.000	0.000
401	B	538	PHE	0	0.001	-0.002	41.708	-0.001	-0.001	0.000	0.000	0.000	0.000
402	B	539	PHE	0	-0.057	-0.022	37.263	0.001	0.001	0.000	0.000	0.000	0.000
403	B	540	LEU	0	0.028	0.001	40.151	0.001	0.001	0.000	0.000	0.000	0.000
404	B	541	GLY	0	0.052	0.029	38.435	0.000	0.000	0.000	0.000	0.000	0.000
405	B	542	ARG	1	0.729	0.856	37.005	0.090	0.090	0.000	0.000	0.000	0.000
406	B	543	VAL	0	0.018	0.019	38.662	-0.002	-0.002	0.000	0.000	0.000	0.000
407	B	544	PRO	0	0.004	-0.012	37.260	0.001	0.001	0.000	0.000	0.000	0.000
408	B	545	HIS	0	0.025	-0.007	40.007	0.006	0.006	0.000	0.000	0.000	0.000
409	B	546	ILE	0	0.026	0.025	43.665	0.004	0.004	0.000	0.000	0.000	0.000
410	B	547	GLY	0	-0.013	0.001	43.736	0.001	0.001	0.000	0.000	0.000	0.000
411	B	548	ASP	-1	-0.787	-0.867	41.533	-0.079	-0.079	0.000	0.000	0.000	0.000
412	B	549	PHE	0	0.027	0.004	42.880	0.003	0.003	0.000	0.000	0.000	0.000
413	B	550	TYR	0	0.014	0.005	43.190	-0.004	-0.004	0.000	0.000	0.000	0.000
414	B	551	MET	0	0.004	0.007	44.572	0.003	0.003	0.000	0.000	0.000	0.000
415	B	552	PRO	0	-0.042	-0.012	46.461	0.000	0.000	0.000	0.000	0.000	0.000
416	B	553	ARG	1	0.825	0.904	46.026	0.025	0.025	0.000	0.000	0.000	0.000
417	B	554	LEU	0	0.025	0.013	46.664	-0.002	-0.002	0.000	0.000	0.000	0.000
418	B	555	HIS	1	0.836	0.918	46.473	0.025	0.025	0.000	0.000	0.000	0.000
419	B	556	SER	0	-0.031	-0.014	41.233	0.000	0.000	0.000	0.000	0.000	0.000
420	B	557	TYR	0	-0.001	-0.050	40.120	0.000	0.000	0.000	0.000	0.000	0.000
421	B	558	GLY	0	-0.011	0.002	42.741	-0.001	-0.001	0.000	0.000	0.000	0.000
422	B	559	ASP	-1	-0.906	-0.945	43.611	-0.020	-0.020	0.000	0.000	0.000	0.000
423	B	560	SER	0	-0.060	-0.065	45.846	-0.001	-0.001	0.000	0.000	0.000	0.000
424	B	561	LEU	0	0.003	0.014	40.746	-0.002	-0.002	0.000	0.000	0.000	0.000
425	B	562	GLU	-1	-0.869	-0.926	42.394	-0.008	-0.008	0.000	0.000	0.000	0.000
426	B	563	MET	0	-0.024	-0.002	42.964	0.002	0.002	0.000	0.000	0.000	0.000
427	B	564	SER	0	-0.018	-0.017	41.902	-0.003	-0.003	0.000	0.000	0.000	0.000
428	B	565	THR	0	-0.045	-0.021	41.392	0.001	0.001	0.000	0.000	0.000	0.000
429	B	566	PHE	0	-0.035	-0.023	39.128	-0.004	-0.004	0.000	0.000	0.000	0.000
430	B	567	THR	0	0.054	0.026	35.171	0.000	0.000	0.000	0.000	0.000	0.000
431	B	568	ASP	-1	-0.799	-0.881	30.812	-0.024	-0.024	0.000	0.000	0.000	0.000
432	B	569	LEU	0	-0.014	-0.015	30.157	0.004	0.004	0.000	0.000	0.000	0.000
433	B	570	ARG	1	0.802	0.871	29.255	-0.024	-0.024	0.000	0.000	0.000	0.000
434	B	571	ASN	0	0.016	-0.009	31.969	0.009	0.009	0.000	0.000	0.000	0.000
435	B	572	LEU	0	-0.024	0.005	35.124	0.002	0.002	0.000	0.000	0.000	0.000
436	B	573	GLN	0	-0.016	-0.022	34.630	-0.002	-0.002	0.000	0.000	0.000	0.000
437	B	574	ALA	0	0.008	0.008	35.699	0.003	0.003	0.000	0.000	0.000	0.000
438	B	575	LEU	0	0.000	0.006	37.474	0.002	0.002	0.000	0.000	0.000	0.000
439	B	576	LEU	0	-0.032	-0.028	39.524	0.001	0.001	0.000	0.000	0.000	0.000
440	B	577	SER	0	0.014	0.003	39.007	0.002	0.002	0.000	0.000	0.000	0.000
441	B	578	LYS	1	0.843	0.915	40.671	-0.014	-0.014	0.000	0.000	0.000	0.000
442	B	579	PHE	0	-0.022	-0.025	43.502	0.001	0.001	0.000	0.000	0.000	0.000
443	B	580	LYS	1	0.805	0.890	40.748	0.002	0.002	0.000	0.000	0.000	0.000
444	B	581	ASN	0	-0.040	-0.013	43.989	0.001	0.001	0.000	0.000	0.000	0.000
445	B	582	ASN	0	-0.056	-0.030	46.048	0.000	0.000	0.000	0.000	0.000	0.000
446	B	583	GLU	-1	-0.831	-0.886	43.797	0.020	0.020	0.000	0.000	0.000	0.000
447	B	584	TYR	0	-0.021	-0.001	44.032	0.001	0.001	0.000	0.000	0.000	0.000
448	B	585	ASN	0	0.085	0.028	48.646	-0.003	-0.003	0.000	0.000	0.000	0.000
449	B	586	ALA	0	0.066	0.040	51.762	0.000	0.000	0.000	0.000	0.000	0.000
450	B	587	PHE	0	-0.018	-0.001	53.547	-0.001	-0.001	0.000	0.000	0.000	0.000
451	B	588	THR	0	-0.026	-0.032	49.425	-0.001	-0.001	0.000	0.000	0.000	0.000
452	B	589	LEU	0	0.044	0.035	49.543	0.000	0.000	0.000	0.000	0.000	0.000
453	B	590	PHE	0	-0.046	-0.018	51.207	-0.001	-0.001	0.000	0.000	0.000	0.000
454	B	591	GLU	-1	-0.909	-0.969	51.830	0.005	0.005	0.000	0.000	0.000	0.000
455	B	592	ASN	0	-0.082	-0.042	47.782	0.001	0.001	0.000	0.000	0.000	0.000
456	B	593	ASP	-1	-0.829	-0.893	48.915	-0.010	-0.010	0.000	0.000	0.000	0.000
457	B	594	GLY	0	0.039	0.016	49.719	-0.002	-0.002	0.000	0.000	0.000	0.000
458	B	595	GLN	0	-0.027	-0.046	50.731	-0.002	-0.002	0.000	0.000	0.000	0.000
459	B	596	SER	0	-0.019	-0.012	50.094	-0.001	-0.001	0.000	0.000	0.000	0.000
460	B	597	MET	0	-0.056	-0.005	45.492	-0.002	-0.002	0.000	0.000	0.000	0.000
461	B	598	SER	0	-0.034	-0.002	50.004	0.000	0.000	0.000	0.000	0.000	0.000
462	B	599	ALA	0	-0.008	0.021	51.207	0.000	0.000	0.000	0.000	0.000	0.000
463	B	600	GLN	0	0.066	0.037	53.223	0.001	0.001	0.000	0.000	0.000	0.000
464	B	601	PHE	0	0.024	-0.009	49.887	-0.002	-0.002	0.000	0.000	0.000	0.000
465	B	602	LYS	1	0.834	0.929	51.408	0.027	0.027	0.000	0.000	0.000	0.000
466	B	603	LEU	0	0.002	0.008	46.368	-0.002	-0.002	0.000	0.000	0.000	0.000
467	B	604	PHE	0	0.015	-0.006	48.706	0.001	0.001	0.000	0.000	0.000	0.000
468	B	605	TYR	0	-0.042	-0.030	47.161	-0.002	-0.002	0.000	0.000	0.000	0.000
469	B	606	HIS	0	-0.003	-0.015	46.591	0.000	0.000	0.000	0.000	0.000	0.000
470	B	607	ASP	-1	-0.732	-0.831	46.933	-0.057	-0.057	0.000	0.000	0.000	0.000
471	B	608	THR	0	0.011	-0.034	43.629	-0.001	-0.001	0.000	0.000	0.000	0.000
472	B	609	PRO	0	-0.038	-0.013	44.841	-0.003	-0.003	0.000	0.000	0.000	0.000
473	B	610	SER	0	-0.025	-0.050	46.528	-0.002	-0.002	0.000	0.000	0.000	0.000
474	B	611	LEU	0	-0.015	0.016	47.109	-0.001	-0.001	0.000	0.000	0.000	0.000
475	B	612	ALA	0	0.026	0.006	44.729	-0.001	-0.001	0.000	0.000	0.000	0.000
476	B	613	HIS	1	0.829	0.908	44.594	0.076	0.076	0.000	0.000	0.000	0.000
477	B	614	ASP	-1	-0.780	-0.840	48.752	-0.054	-0.054	0.000	0.000	0.000	0.000
478	B	615	VAL	0	-0.002	-0.004	48.195	0.000	0.000	0.000	0.000	0.000	0.000
479	B	616	ALA	0	-0.011	0.004	46.767	-0.001	-0.001	0.000	0.000	0.000	0.000
480	B	617	ARG	1	0.859	0.926	48.643	0.060	0.060	0.000	0.000	0.000	0.000
481	B	618	GLY	0	0.049	0.007	51.979	0.000	0.000	0.000	0.000	0.000	0.000
482	B	619	ARG	1	0.854	0.944	51.427	0.069	0.069	0.000	0.000	0.000	0.000
483	B	620	ASN	0	-0.007	-0.004	55.264	0.002	0.002	0.000	0.000	0.000	0.000
484	B	621	THR	0	0.008	-0.013	53.323	0.001	0.001	0.000	0.000	0.000	0.000
485	B	622	SER	0	-0.018	-0.007	56.668	0.000	0.000	0.000	0.000	0.000	0.000
486	B	623	GLY	0	0.046	0.029	59.489	0.002	0.002	0.000	0.000	0.000	0.000
487	B	624	LYS	1	0.845	0.927	55.650	0.050	0.050	0.000	0.000	0.000	0.000
488	B	625	VAL	0	0.050	0.037	56.241	-0.001	-0.001	0.000	0.000	0.000	0.000
489	B	626	TYR	0	-0.035	-0.041	50.992	0.000	0.000	0.000	0.000	0.000	0.000
490	B	627	TRP	0	0.029	0.023	47.497	-0.002	-0.002	0.000	0.000	0.000	0.000
491	B	628	TYR	0	-0.002	-0.016	52.336	0.002	0.002	0.000	0.000	0.000	0.000
492	B	629	GLU	-1	-0.770	-0.859	52.473	-0.027	-0.027	0.000	0.000	0.000	0.000
493	B	630	LEU	0	-0.064	-0.042	49.106	0.000	0.000	0.000	0.000	0.000	0.000
494	B	631	CYS	0	-0.037	-0.005	52.189	0.001	0.001	0.000	0.000	0.000	0.000
495	B	632	HIS	0	-0.014	-0.008	54.409	-0.002	-0.002	0.000	0.000	0.000	0.000
496	B	633	ASP	-1	-0.735	-0.837	55.584	-0.015	-0.015	0.000	0.000	0.000	0.000
497	B	634	SER	0	-0.062	-0.079	52.691	0.000	0.000	0.000	0.000	0.000	0.000
498	B	635	ALA	0	0.000	0.008	53.520	0.001	0.001	0.000	0.000	0.000	0.000
499	B	636	THR	0	0.036	-0.025	55.505	-0.001	-0.001	0.000	0.000	0.000	0.000
500	B	637	LEU	0	-0.044	-0.028	48.199	-0.002	-0.002	0.000	0.000	0.000	0.000
501	B	638	LEU	0	0.001	0.001	50.670	-0.001	-0.001	0.000	0.000	0.000	0.000
502	B	639	GLU	-1	-0.823	-0.902	52.517	-0.016	-0.016	0.000	0.000	0.000	0.000
503	B	640	PHE	0	-0.027	-0.022	47.339	-0.002	-0.002	0.000	0.000	0.000	0.000
504	B	641	LEU	0	-0.036	-0.033	46.102	-0.002	-0.002	0.000	0.000	0.000	0.000
505	B	642	GLU	-1	-0.845	-0.902	49.008	-0.014	-0.014	0.000	0.000	0.000	0.000
506	B	643	PHE	0	-0.021	-0.014	50.769	-0.002	-0.002	0.000	0.000	0.000	0.000
507	B	644	LEU	0	-0.014	-0.022	44.791	-0.002	-0.002	0.000	0.000	0.000	0.000
508	B	645	ASP	-1	-0.720	-0.843	46.786	-0.020	-0.020	0.000	0.000	0.000	0.000
509	B	646	TYR	0	-0.079	-0.036	47.573	-0.002	-0.002	0.000	0.000	0.000	0.000
510	B	647	LYS	1	0.741	0.857	46.511	0.027	0.027	0.000	0.000	0.000	0.000
511	B	648	ILE	0	-0.021	0.000	42.395	-0.004	-0.004	0.000	0.000	0.000	0.000
512	B	649	VAL	0	-0.008	0.015	43.012	-0.001	-0.001	0.000	0.000	0.000	0.000
513	B	650	LYS	1	0.843	0.893	41.008	0.025	0.025	0.000	0.000	0.000	0.000
514	B	651	PRO	0	-0.026	-0.014	43.955	0.003	0.003	0.000	0.000	0.000	0.000
515	B	652	GLN	0	0.033	0.016	44.671	-0.003	-0.003	0.000	0.000	0.000	0.000
516	B	653	ASP	-1	-0.809	-0.891	47.828	-0.017	-0.017	0.000	0.000	0.000	0.000
517	B	654	GLU	-1	-0.963	-0.971	49.804	-0.026	-0.026	0.000	0.000	0.000	0.000
518	B	655	LYS	1	0.847	0.919	52.146	0.018	0.018	0.000	0.000	0.000	0.000
519	B	656	LYS	1	0.806	0.894	56.355	0.012	0.012	0.000	0.000	0.000	0.000
520	B	657	GLU	-1	-0.847	-0.909	59.832	-0.013	-0.013	0.000	0.000	0.000	0.000
521	B	658	GLY	0	-0.028	-0.025	60.901	0.001	0.001	0.000	0.000	0.000	0.000
522	B	659	ASN	0	-0.014	-0.002	63.601	0.002	0.002	0.000	0.000	0.000	0.000
523	B	660	GLU	-1	-0.818	-0.900	66.321	-0.012	-0.012	0.000	0.000	0.000	0.000
524	B	661	LYS	1	0.922	0.967	69.586	0.012	0.012	0.000	0.000	0.000	0.000
525	B	679	THR	0	0.023	-0.004	67.529	0.000	0.000	0.000	0.000	0.000	0.000
526	B	680	ASP	-1	-0.824	-0.888	63.423	-0.028	-0.028	0.000	0.000	0.000	0.000
527	B	681	ASN	0	0.013	0.001	66.207	0.000	0.000	0.000	0.000	0.000	0.000
528	B	682	LYS	1	0.808	0.877	60.515	0.028	0.028	0.000	0.000	0.000	0.000
529	B	683	PRO	0	0.057	0.034	64.487	-0.001	-0.001	0.000	0.000	0.000	0.000
530	B	684	SER	0	0.026	0.015	62.187	0.001	0.001	0.000	0.000	0.000	0.000
531	B	685	ILE	0	-0.007	-0.009	55.604	-0.002	-0.002	0.000	0.000	0.000	0.000
532	B	686	ASN	0	0.017	0.006	58.640	0.001	0.001	0.000	0.000	0.000	0.000
533	B	687	THR	0	-0.079	-0.032	53.877	-0.001	-0.001	0.000	0.000	0.000	0.000
534	B	688	ASN	0	0.129	0.058	52.124	-0.001	-0.001	0.000	0.000	0.000	0.000
535	B	689	PRO	0	0.040	0.028	50.480	-0.001	-0.001	0.000	0.000	0.000	0.000
536	B	690	LEU	0	-0.013	0.006	44.770	-0.003	-0.003	0.000	0.000	0.000	0.000
537	B	691	PRO	0	-0.009	-0.013	43.477	-0.004	-0.004	0.000	0.000	0.000	0.000
538	B	692	LYS	1	0.974	0.996	44.891	0.041	0.041	0.000	0.000	0.000	0.000
539	B	693	ASP	-1	-0.771	-0.888	43.199	-0.060	-0.060	0.000	0.000	0.000	0.000
540	B	694	ALA	0	0.013	0.004	39.071	0.000	0.000	0.000	0.000	0.000	0.000
541	B	695	LYS	1	0.861	0.941	39.133	0.064	0.064	0.000	0.000	0.000	0.000
542	B	696	TYR	0	0.000	-0.009	39.647	-0.004	-0.004	0.000	0.000	0.000	0.000
543	B	697	ASN	0	0.013	0.002	35.806	0.007	0.007	0.000	0.000	0.000	0.000
544	B	698	THR	0	-0.029	-0.018	34.999	0.003	0.003	0.000	0.000	0.000	0.000
545	B	699	ALA	0	0.017	0.004	36.709	0.001	0.001	0.000	0.000	0.000	0.000
546	B	700	ARG	1	0.878	0.933	39.356	0.049	0.049	0.000	0.000	0.000	0.000
547	B	701	LYS	1	1.012	1.003	32.150	0.065	0.065	0.000	0.000	0.000	0.000
548	B	702	LYS	1	0.876	0.934	32.287	0.088	0.088	0.000	0.000	0.000	0.000
549	B	703	LEU	0	0.011	0.006	37.961	0.001	0.001	0.000	0.000	0.000	0.000
550	B	704	GLN	0	-0.042	-0.032	37.623	-0.001	-0.001	0.000	0.000	0.000	0.000
551	B	705	ILE	0	0.022	0.008	34.733	0.002	0.002	0.000	0.000	0.000	0.000
552	B	706	LEU	0	-0.029	-0.004	38.065	0.001	0.001	0.000	0.000	0.000	0.000
553	B	707	LYS	1	0.827	0.886	40.873	0.019	0.019	0.000	0.000	0.000	0.000
554	B	708	GLU	-1	-0.862	-0.916	36.597	-0.023	-0.023	0.000	0.000	0.000	0.000
555	B	709	PHE	0	0.007	-0.003	34.534	0.002	0.002	0.000	0.000	0.000	0.000
556	B	710	LEU	0	0.007	0.000	40.516	0.002	0.002	0.000	0.000	0.000	0.000
557	B	711	SER	0	0.008	0.007	43.380	0.002	0.002	0.000	0.000	0.000	0.000
558	B	712	ASP	-1	-0.791	-0.876	40.432	-0.003	-0.003	0.000	0.000	0.000	0.000
559	B	713	TYR	0	-0.007	-0.030	39.983	0.001	0.001	0.000	0.000	0.000	0.000
560	B	714	TYR	0	0.006	0.010	44.585	0.001	0.001	0.000	0.000	0.000	0.000
561	B	715	PHE	0	0.002	0.016	45.851	0.001	0.001	0.000	0.000	0.000	0.000
562	B	716	ILE	0	0.022	0.013	44.664	0.001	0.001	0.000	0.000	0.000	0.000
563	B	717	LEU	0	-0.017	-0.010	47.127	0.000	0.000	0.000	0.000	0.000	0.000
564	B	718	ARG	1	0.956	0.981	49.828	0.004	0.004	0.000	0.000	0.000	0.000
565	B	719	GLN	0	-0.054	-0.015	50.215	0.000	0.000	0.000	0.000	0.000	0.000
566	B	720	PHE	0	0.019	-0.009	46.947	0.000	0.000	0.000	0.000	0.000	0.000
567	B	721	GLU	-1	-0.781	-0.863	52.592	-0.014	-0.014	0.000	0.000	0.000	0.000
568	B	722	GLN	0	0.049	0.025	55.684	0.000	0.000	0.000	0.000	0.000	0.000
569	B	723	MET	0	-0.042	-0.008	53.517	0.001	0.001	0.000	0.000	0.000	0.000
570	B	724	LYS	1	0.821	0.894	56.481	0.017	0.017	0.000	0.000	0.000	0.000
571	B	725	VAL	0	-0.027	-0.008	58.530	0.000	0.000	0.000	0.000	0.000	0.000
572	B	726	GLN	0	-0.066	-0.031	59.725	0.001	0.001	0.000	0.000	0.000	0.000
573	B	727	PHE	0	-0.032	-0.030	57.499	0.001	0.001	0.000	0.000	0.000	0.000
574	B	728	ALA	0	0.029	0.021	59.852	-0.001	-0.001	0.000	0.000	0.000	0.000
575	B	729	ASP	-1	-0.786	-0.844	58.602	-0.014	-0.014	0.000	0.000	0.000	0.000
576	B	730	MET	0	0.009	0.018	60.058	0.000	0.000	0.000	0.000	0.000	0.000
577	B	731	LYS	1	0.934	0.952	59.615	0.011	0.011	0.000	0.000	0.000	0.000
578	B	732	PRO	0	0.056	0.037	56.447	0.001	0.001	0.000	0.000	0.000	0.000
579	B	733	GLY	0	-0.022	-0.003	59.718	0.001	0.001	0.000	0.000	0.000	0.000
580	B	734	LYS	1	0.954	0.957	58.060	0.000	0.000	0.000	0.000	0.000	0.000
581	B	735	ARG	1	0.983	0.982	60.570	-0.003	-0.003	0.000	0.000	0.000	0.000
582	B	736	GLN	0	0.004	-0.002	63.251	0.001	0.001	0.000	0.000	0.000	0.000
583	B	737	LEU	0	0.077	0.055	55.348	0.001	0.001	0.000	0.000	0.000	0.000
584	B	738	ARG	1	1.016	1.001	56.842	-0.009	-0.009	0.000	0.000	0.000	0.000
585	B	739	ARG	1	0.876	0.942	60.006	-0.004	-0.004	0.000	0.000	0.000	0.000
586	B	740	ILE	0	0.028	0.014	59.680	0.001	0.001	0.000	0.000	0.000	0.000
587	B	741	GLN	0	-0.021	-0.014	54.662	0.002	0.002	0.000	0.000	0.000	0.000
588	B	742	ARG	1	0.880	0.929	58.496	-0.011	-0.011	0.000	0.000	0.000	0.000
589	B	743	GLN	0	-0.012	0.025	61.152	0.000	0.000	0.000	0.000	0.000	0.000
590	B	744	THR	0	-0.026	-0.012	61.368	0.000	0.000	0.000	0.000	0.000	0.000
591	B	745	VAL	0	-0.006	-0.002	61.905	0.000	0.000	0.000	0.000	0.000	0.000
592	B	746	ASN	0	0.027	0.025	61.116	-0.001	-0.001	0.000	0.000	0.000	0.000

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