FMO DATABASE

FMODB ID: LJ4K9

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

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	592
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-13018384.92067
FMO2-HF: Nuclear repulsion	12779488.015809
FMO2-HF: Total energy	-238896.904862
FMO2-MP2: Total energy	-239601.477775

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.
-3.264	0.59	2.345	-2.179	-4.019	-0.003

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 : -0.053 / q_NPA : -0.049

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	-0.039	-0.006	3.807	0.605	2.428	-0.031	-0.839	-0.953	-0.002
4	B	141	ALA	0	0.057	0.021	6.391	-0.250	-0.250	0.000	0.000	0.000	0.000
5	B	142	LEU	0	-0.023	-0.025	9.903	0.133	0.133	0.000	0.000	0.000	0.000
6	B	143	ILE	0	-0.001	0.012	13.390	-0.059	-0.059	0.000	0.000	0.000	0.000
7	B	144	PRO	0	0.063	0.023	16.870	0.032	0.032	0.000	0.000	0.000	0.000
8	B	145	SER	0	0.035	0.018	19.780	0.018	0.018	0.000	0.000	0.000	0.000
9	B	146	ASN	0	-0.078	-0.048	19.222	0.013	0.013	0.000	0.000	0.000	0.000
10	B	147	TRP	0	-0.012	-0.004	16.413	0.025	0.025	0.000	0.000	0.000	0.000
11	B	148	THR	0	0.064	0.045	21.594	-0.001	-0.001	0.000	0.000	0.000	0.000
12	B	149	SER	0	0.063	0.047	24.721	0.015	0.015	0.000	0.000	0.000	0.000
13	B	150	VAL	0	-0.076	-0.047	26.664	-0.004	-0.004	0.000	0.000	0.000	0.000
14	B	151	ILE	0	0.020	0.011	28.355	-0.005	-0.005	0.000	0.000	0.000	0.000
15	B	152	PRO	0	-0.055	-0.005	28.978	-0.005	-0.005	0.000	0.000	0.000	0.000
16	B	153	LEU	0	0.018	0.019	29.176	-0.002	-0.002	0.000	0.000	0.000	0.000
17	B	154	LEU	0	-0.038	-0.002	32.270	0.001	0.001	0.000	0.000	0.000	0.000
18	B	155	THR	0	-0.005	-0.023	33.585	-0.002	-0.002	0.000	0.000	0.000	0.000
19	B	156	SER	0	0.018	-0.014	36.347	0.002	0.002	0.000	0.000	0.000	0.000
20	B	157	ASP	-1	-0.874	-0.925	35.120	-0.005	-0.005	0.000	0.000	0.000	0.000
21	B	158	PHE	0	0.027	0.007	32.964	0.001	0.001	0.000	0.000	0.000	0.000
22	B	159	LYS	1	0.836	0.930	37.914	-0.013	-0.013	0.000	0.000	0.000	0.000
23	B	160	ASN	0	0.059	0.024	40.350	0.000	0.000	0.000	0.000	0.000	0.000
24	B	161	GLN	0	0.032	0.014	41.024	0.000	0.000	0.000	0.000	0.000	0.000
25	B	162	TYR	0	-0.031	-0.033	44.138	0.003	0.003	0.000	0.000	0.000	0.000
26	B	163	SER	0	-0.058	-0.029	45.154	0.001	0.001	0.000	0.000	0.000	0.000
27	B	164	VAL	0	0.037	0.032	47.394	0.001	0.001	0.000	0.000	0.000	0.000
28	B	165	ILE	0	-0.053	-0.022	48.708	0.000	0.000	0.000	0.000	0.000	0.000
29	B	166	SER	0	0.087	0.028	51.920	0.000	0.000	0.000	0.000	0.000	0.000
30	B	167	ARG	1	0.889	0.977	48.254	-0.018	-0.018	0.000	0.000	0.000	0.000
31	B	168	LEU	0	0.032	-0.011	49.249	0.001	0.001	0.000	0.000	0.000	0.000
32	B	169	LYS	1	0.984	0.994	53.818	-0.014	-0.014	0.000	0.000	0.000	0.000
33	B	170	ASN	0	0.028	0.016	54.021	0.000	0.000	0.000	0.000	0.000	0.000
34	B	171	PRO	0	0.069	0.016	58.036	0.000	0.000	0.000	0.000	0.000	0.000
35	B	172	ASN	0	-0.008	0.006	55.900	-0.002	-0.002	0.000	0.000	0.000	0.000
36	B	173	MET	0	-0.124	-0.046	52.222	-0.001	-0.001	0.000	0.000	0.000	0.000
37	B	174	LYS	1	0.943	0.985	56.446	-0.020	-0.020	0.000	0.000	0.000	0.000
38	B	175	PRO	0	0.015	-0.001	57.258	0.001	0.001	0.000	0.000	0.000	0.000
39	B	176	VAL	0	0.004	0.013	56.308	0.000	0.000	0.000	0.000	0.000	0.000
40	B	177	PRO	0	0.029	0.032	56.653	0.000	0.000	0.000	0.000	0.000	0.000
41	B	178	TYR	0	0.056	0.005	57.362	0.000	0.000	0.000	0.000	0.000	0.000
42	B	179	ALA	0	0.013	0.007	53.682	0.000	0.000	0.000	0.000	0.000	0.000
43	B	180	GLY	0	0.007	-0.009	52.035	0.001	0.001	0.000	0.000	0.000	0.000
44	B	181	ASP	-1	-0.821	-0.911	52.358	0.007	0.007	0.000	0.000	0.000	0.000
45	B	182	ILE	0	0.018	0.009	54.241	0.000	0.000	0.000	0.000	0.000	0.000
46	B	183	ILE	0	0.006	0.001	48.460	0.001	0.001	0.000	0.000	0.000	0.000
47	B	184	LYS	1	0.867	0.947	49.558	-0.005	-0.005	0.000	0.000	0.000	0.000
48	B	185	LEU	0	-0.016	-0.001	50.540	0.000	0.000	0.000	0.000	0.000	0.000
49	B	186	MET	0	-0.013	0.012	50.420	0.001	0.001	0.000	0.000	0.000	0.000
50	B	187	ALA	0	-0.029	-0.021	46.300	0.001	0.001	0.000	0.000	0.000	0.000
51	B	188	PHE	0	-0.016	-0.011	47.053	0.001	0.001	0.000	0.000	0.000	0.000
52	B	189	ILE	0	0.002	0.003	48.935	0.000	0.000	0.000	0.000	0.000	0.000
53	B	190	ASN	0	0.007	-0.010	43.336	0.002	0.002	0.000	0.000	0.000	0.000
54	B	191	LYS	1	0.791	0.895	41.212	-0.018	-0.018	0.000	0.000	0.000	0.000
55	B	192	PHE	0	-0.032	-0.013	44.965	-0.001	-0.001	0.000	0.000	0.000	0.000
56	B	193	SER	0	0.010	0.022	46.313	-0.001	-0.001	0.000	0.000	0.000	0.000
57	B	194	SER	0	-0.070	-0.037	46.847	0.000	0.000	0.000	0.000	0.000	0.000
58	B	195	PHE	0	-0.038	-0.028	47.644	-0.001	-0.001	0.000	0.000	0.000	0.000
59	B	196	PHE	0	0.013	0.027	51.336	-0.001	-0.001	0.000	0.000	0.000	0.000
60	B	197	HIS	0	0.085	0.051	53.553	0.002	0.002	0.000	0.000	0.000	0.000
61	B	198	SER	0	0.010	-0.016	53.740	0.001	0.001	0.000	0.000	0.000	0.000
62	B	199	ASP	-1	-0.921	-0.970	54.585	0.021	0.021	0.000	0.000	0.000	0.000
63	B	200	LEU	0	-0.025	-0.010	55.395	0.000	0.000	0.000	0.000	0.000	0.000
64	B	201	GLN	0	-0.011	-0.009	49.820	0.001	0.001	0.000	0.000	0.000	0.000
65	B	202	ASN	0	0.020	0.007	51.043	0.001	0.001	0.000	0.000	0.000	0.000
66	B	203	LEU	0	-0.030	-0.001	53.240	0.000	0.000	0.000	0.000	0.000	0.000
67	B	204	SER	0	0.025	0.015	53.305	0.002	0.002	0.000	0.000	0.000	0.000
68	B	205	PHE	0	-0.008	-0.022	52.945	-0.001	-0.001	0.000	0.000	0.000	0.000
69	B	206	GLN	0	0.046	-0.007	55.009	-0.001	-0.001	0.000	0.000	0.000	0.000
70	B	207	ASP	-1	-0.852	-0.929	57.903	0.020	0.020	0.000	0.000	0.000	0.000
71	B	208	PHE	0	-0.002	-0.023	55.115	-0.001	-0.001	0.000	0.000	0.000	0.000
72	B	209	GLU	-1	-0.867	-0.939	58.901	0.017	0.017	0.000	0.000	0.000	0.000
73	B	210	VAL	0	0.050	0.022	61.580	-0.001	-0.001	0.000	0.000	0.000	0.000
74	B	211	GLY	0	-0.021	0.000	62.883	-0.001	-0.001	0.000	0.000	0.000	0.000
75	B	212	LEU	0	-0.121	-0.091	61.384	-0.001	-0.001	0.000	0.000	0.000	0.000
76	B	213	ASP	-1	-0.869	-0.938	64.973	0.011	0.011	0.000	0.000	0.000	0.000
77	B	214	LEU	0	-0.060	-0.022	60.702	-0.001	-0.001	0.000	0.000	0.000	0.000
78	B	215	TYR	0	0.083	0.038	63.849	0.001	0.001	0.000	0.000	0.000	0.000
79	B	216	PRO	0	-0.060	-0.006	59.480	-0.001	-0.001	0.000	0.000	0.000	0.000
80	B	217	GLY	0	-0.002	-0.007	60.939	0.000	0.000	0.000	0.000	0.000	0.000
81	B	218	ASP	-1	-0.851	-0.933	62.494	0.008	0.008	0.000	0.000	0.000	0.000
82	B	219	PRO	0	-0.053	-0.033	61.649	0.000	0.000	0.000	0.000	0.000	0.000
83	B	220	ASN	0	-0.028	0.001	62.444	-0.001	-0.001	0.000	0.000	0.000	0.000
84	B	221	GLY	0	0.015	-0.005	63.605	0.000	0.000	0.000	0.000	0.000	0.000
85	B	222	SER	0	-0.040	-0.025	63.497	0.001	0.001	0.000	0.000	0.000	0.000
86	B	223	ALA	0	-0.046	-0.031	65.035	-0.001	-0.001	0.000	0.000	0.000	0.000
87	B	224	ALA	0	0.011	0.000	66.902	0.000	0.000	0.000	0.000	0.000	0.000
88	B	225	GLY	0	0.037	0.013	68.784	0.000	0.000	0.000	0.000	0.000	0.000
89	B	226	ILE	0	-0.062	-0.028	64.535	0.000	0.000	0.000	0.000	0.000	0.000
90	B	227	VAL	0	-0.019	-0.011	64.328	0.000	0.000	0.000	0.000	0.000	0.000
91	B	228	LYS	1	0.932	0.977	66.048	-0.018	-0.018	0.000	0.000	0.000	0.000
92	B	229	GLY	0	0.012	0.011	65.525	0.000	0.000	0.000	0.000	0.000	0.000
93	B	230	PRO	0	-0.013	-0.022	62.801	-0.001	-0.001	0.000	0.000	0.000	0.000
94	B	231	GLU	-1	-0.980	-0.987	64.896	0.020	0.020	0.000	0.000	0.000	0.000
95	B	232	ASP	-1	-0.780	-0.906	68.499	0.015	0.015	0.000	0.000	0.000	0.000
96	B	233	THR	0	-0.158	-0.070	69.969	-0.001	-0.001	0.000	0.000	0.000	0.000
97	B	234	SER	0	0.036	0.039	71.275	-0.001	-0.001	0.000	0.000	0.000	0.000
98	B	235	LEU	0	-0.067	-0.032	70.559	0.001	0.001	0.000	0.000	0.000	0.000
99	B	236	LEU	0	-0.023	-0.010	69.336	0.000	0.000	0.000	0.000	0.000	0.000
100	B	237	LEU	0	0.089	0.034	69.852	0.000	0.000	0.000	0.000	0.000	0.000
101	B	238	TYR	0	0.002	-0.028	63.487	0.001	0.001	0.000	0.000	0.000	0.000
102	B	239	PRO	0	-0.064	-0.046	69.236	0.001	0.001	0.000	0.000	0.000	0.000
103	B	240	ASP	-1	-0.848	-0.909	72.351	0.013	0.013	0.000	0.000	0.000	0.000
104	B	241	PHE	0	-0.089	-0.034	64.649	0.001	0.001	0.000	0.000	0.000	0.000
105	B	242	MET	0	-0.042	-0.020	64.513	0.001	0.001	0.000	0.000	0.000	0.000
106	B	243	ALA	0	0.051	0.037	69.185	-0.001	-0.001	0.000	0.000	0.000	0.000
107	B	244	ILE	0	0.076	0.020	70.172	0.000	0.000	0.000	0.000	0.000	0.000
108	B	245	LYS	1	0.932	0.971	67.563	-0.018	-0.018	0.000	0.000	0.000	0.000
109	B	246	ASP	-1	-0.867	-0.952	66.377	0.019	0.019	0.000	0.000	0.000	0.000
110	B	247	ILE	0	0.024	0.015	66.037	0.000	0.000	0.000	0.000	0.000	0.000
111	B	248	VAL	0	-0.012	-0.019	67.157	0.000	0.000	0.000	0.000	0.000	0.000
112	B	249	TYR	0	-0.099	-0.038	60.512	-0.001	-0.001	0.000	0.000	0.000	0.000
113	B	250	CYS	0	-0.010	-0.003	62.829	0.000	0.000	0.000	0.000	0.000	0.000
114	B	251	GLN	0	0.003	-0.003	63.400	-0.001	-0.001	0.000	0.000	0.000	0.000
115	B	252	ASP	-1	-0.931	-0.966	65.346	0.013	0.013	0.000	0.000	0.000	0.000
116	B	253	LYS	1	0.809	0.923	58.112	-0.021	-0.021	0.000	0.000	0.000	0.000
117	B	254	MET	0	0.027	0.032	59.155	0.000	0.000	0.000	0.000	0.000	0.000
118	B	255	ASN	0	0.101	0.053	62.188	-0.001	-0.001	0.000	0.000	0.000	0.000
119	B	256	LEU	0	-0.016	0.011	59.917	-0.001	-0.001	0.000	0.000	0.000	0.000
120	B	257	LEU	0	-0.004	0.006	56.016	0.000	0.000	0.000	0.000	0.000	0.000
121	B	258	PHE	0	0.008	-0.012	59.529	-0.001	-0.001	0.000	0.000	0.000	0.000
122	B	259	LEU	0	-0.008	-0.014	62.067	-0.001	-0.001	0.000	0.000	0.000	0.000
123	B	260	SER	0	-0.013	-0.030	58.000	0.000	0.000	0.000	0.000	0.000	0.000
124	B	261	LEU	0	-0.035	-0.006	55.544	-0.001	-0.001	0.000	0.000	0.000	0.000
125	B	262	LEU	0	-0.019	-0.004	58.562	-0.001	-0.001	0.000	0.000	0.000	0.000
126	B	263	ASP	-1	-0.853	-0.947	60.938	0.006	0.006	0.000	0.000	0.000	0.000
127	B	264	LEU	0	-0.002	0.017	53.251	-0.001	-0.001	0.000	0.000	0.000	0.000
128	B	265	THR	0	-0.026	-0.012	56.564	-0.001	-0.001	0.000	0.000	0.000	0.000
129	B	266	PHE	0	-0.100	-0.050	58.155	-0.001	-0.001	0.000	0.000	0.000	0.000
130	B	267	THR	0	-0.075	-0.046	61.432	-0.001	-0.001	0.000	0.000	0.000	0.000
131	B	268	GLU	-1	-0.889	-0.926	56.833	0.008	0.008	0.000	0.000	0.000	0.000
132	B	269	ASN	0	0.036	0.008	57.384	0.000	0.000	0.000	0.000	0.000	0.000
133	B	270	PHE	0	-0.073	-0.014	58.542	-0.001	-0.001	0.000	0.000	0.000	0.000
134	B	271	ASP	-1	-0.849	-0.928	55.436	0.004	0.004	0.000	0.000	0.000	0.000
135	B	272	GLY	0	0.049	0.013	56.233	-0.001	-0.001	0.000	0.000	0.000	0.000
136	B	273	LYS	1	0.782	0.892	51.728	-0.004	-0.004	0.000	0.000	0.000	0.000
137	B	274	SER	0	0.062	0.020	52.200	-0.001	-0.001	0.000	0.000	0.000	0.000
138	B	275	ALA	0	-0.001	-0.002	48.583	0.000	0.000	0.000	0.000	0.000	0.000
139	B	276	LYS	1	0.959	0.981	47.447	-0.013	-0.013	0.000	0.000	0.000	0.000
140	B	277	LYS	1	0.918	0.965	49.438	-0.008	-0.008	0.000	0.000	0.000	0.000
141	B	278	LYS	1	1.006	0.993	50.020	-0.018	-0.018	0.000	0.000	0.000	0.000
142	B	279	GLY	0	-0.023	0.004	52.897	0.001	0.001	0.000	0.000	0.000	0.000
143	B	280	PRO	0	-0.011	-0.025	56.643	0.000	0.000	0.000	0.000	0.000	0.000
144	B	281	LEU	0	0.045	0.036	54.362	0.000	0.000	0.000	0.000	0.000	0.000
145	B	282	THR	0	0.083	0.041	58.103	-0.001	-0.001	0.000	0.000	0.000	0.000
146	B	283	THR	0	-0.048	-0.015	60.668	0.001	0.001	0.000	0.000	0.000	0.000
147	B	284	TRP	0	0.037	-0.008	62.561	0.000	0.000	0.000	0.000	0.000	0.000
148	B	285	GLU	-1	-0.952	-0.975	63.992	0.011	0.011	0.000	0.000	0.000	0.000
149	B	286	ASN	0	-0.015	-0.013	64.698	0.000	0.000	0.000	0.000	0.000	0.000
150	B	287	LEU	0	0.035	0.020	64.891	-0.001	-0.001	0.000	0.000	0.000	0.000
151	B	288	LYS	1	0.885	0.963	67.288	-0.015	-0.015	0.000	0.000	0.000	0.000
152	B	289	SER	0	0.064	0.050	70.377	0.000	0.000	0.000	0.000	0.000	0.000
153	B	290	SER	0	0.008	0.007	72.336	0.000	0.000	0.000	0.000	0.000	0.000
154	B	291	SER	0	-0.059	-0.039	74.175	-0.001	-0.001	0.000	0.000	0.000	0.000
155	B	292	LYS	1	0.992	0.976	75.420	-0.006	-0.006	0.000	0.000	0.000	0.000
156	B	293	LYS	1	0.903	0.939	73.477	-0.003	-0.003	0.000	0.000	0.000	0.000
157	B	294	VAL	0	0.032	0.029	69.174	0.000	0.000	0.000	0.000	0.000	0.000
158	B	295	PHE	0	0.101	0.043	66.268	0.000	0.000	0.000	0.000	0.000	0.000
159	B	296	SER	0	-0.049	-0.003	69.827	-0.001	-0.001	0.000	0.000	0.000	0.000
160	B	297	ASN	0	0.016	-0.002	70.202	-0.001	-0.001	0.000	0.000	0.000	0.000
161	B	298	PRO	0	0.041	0.026	65.500	-0.001	-0.001	0.000	0.000	0.000	0.000
162	B	299	LEU	0	0.063	0.022	66.904	-0.001	-0.001	0.000	0.000	0.000	0.000
163	B	300	TYR	0	-0.035	-0.001	68.559	-0.001	-0.001	0.000	0.000	0.000	0.000
164	B	301	ARG	1	0.955	0.981	63.685	-0.001	-0.001	0.000	0.000	0.000	0.000
165	B	302	LEU	0	0.024	0.015	62.816	-0.001	-0.001	0.000	0.000	0.000	0.000
166	B	303	ARG	1	0.828	0.898	65.949	-0.003	-0.003	0.000	0.000	0.000	0.000
167	B	304	LEU	0	-0.040	0.000	68.288	0.000	0.000	0.000	0.000	0.000	0.000
168	B	305	VAL	0	0.013	0.008	63.161	-0.001	-0.001	0.000	0.000	0.000	0.000
169	B	306	ALA	0	-0.042	-0.017	64.162	-0.001	-0.001	0.000	0.000	0.000	0.000
170	B	307	ARG	1	0.834	0.904	64.517	0.006	0.006	0.000	0.000	0.000	0.000
171	B	308	GLU	-1	-0.902	-0.953	62.779	-0.007	-0.007	0.000	0.000	0.000	0.000
172	B	309	TRP	0	-0.051	-0.035	60.061	0.000	0.000	0.000	0.000	0.000	0.000
173	B	310	GLY	0	0.041	0.040	59.603	0.000	0.000	0.000	0.000	0.000	0.000
174	B	311	TYR	0	0.039	0.014	61.102	0.001	0.001	0.000	0.000	0.000	0.000
175	B	312	PRO	0	0.037	0.010	60.303	-0.001	-0.001	0.000	0.000	0.000	0.000
176	B	313	ARG	1	0.943	0.949	57.445	0.002	0.002	0.000	0.000	0.000	0.000
177	B	314	GLU	-1	-0.878	-0.932	60.425	0.003	0.003	0.000	0.000	0.000	0.000
178	B	315	TRP	0	-0.029	-0.027	64.058	0.000	0.000	0.000	0.000	0.000	0.000
179	B	316	ARG	1	0.850	0.941	59.620	0.003	0.003	0.000	0.000	0.000	0.000
180	B	317	GLN	0	0.039	0.006	66.560	0.001	0.001	0.000	0.000	0.000	0.000
181	B	318	GLN	0	-0.055	-0.007	68.002	-0.001	-0.001	0.000	0.000	0.000	0.000
182	B	319	LEU	0	0.013	-0.010	67.662	0.000	0.000	0.000	0.000	0.000	0.000
183	B	320	PRO	0	-0.022	-0.022	71.309	0.000	0.000	0.000	0.000	0.000	0.000
184	B	321	SER	0	0.037	0.029	73.126	0.000	0.000	0.000	0.000	0.000	0.000
185	B	322	ASP	-1	-0.923	-0.937	71.488	-0.005	-0.005	0.000	0.000	0.000	0.000
186	B	323	GLN	0	-0.100	-0.071	71.906	-0.001	-0.001	0.000	0.000	0.000	0.000
187	B	324	ASP	-1	-0.853	-0.920	70.644	-0.009	-0.009	0.000	0.000	0.000	0.000
188	B	325	ILE	0	-0.081	-0.049	64.483	0.000	0.000	0.000	0.000	0.000	0.000
189	B	326	SER	0	0.032	0.008	63.481	0.000	0.000	0.000	0.000	0.000	0.000
190	B	327	LYS	1	0.861	0.933	58.660	0.009	0.009	0.000	0.000	0.000	0.000
191	B	328	PRO	0	0.014	0.008	62.213	-0.001	-0.001	0.000	0.000	0.000	0.000
192	B	329	LYS	1	0.917	0.970	64.393	0.017	0.017	0.000	0.000	0.000	0.000
193	B	330	THR	0	-0.045	-0.020	67.241	0.000	0.000	0.000	0.000	0.000	0.000
194	B	331	ALA	0	0.070	0.033	70.818	0.001	0.001	0.000	0.000	0.000	0.000
195	B	332	LEU	0	-0.039	0.011	72.589	-0.001	-0.001	0.000	0.000	0.000	0.000
196	B	333	PHE	0	-0.039	-0.010	74.389	0.001	0.001	0.000	0.000	0.000	0.000
197	B	334	GLU	-1	-0.836	-0.934	75.750	-0.013	-0.013	0.000	0.000	0.000	0.000
198	B	335	GLN	0	-0.073	-0.040	76.968	0.000	0.000	0.000	0.000	0.000	0.000
199	B	336	ASP	-1	-0.943	-0.979	78.441	-0.014	-0.014	0.000	0.000	0.000	0.000
200	B	337	GLU	-1	-0.957	-0.965	72.003	-0.017	-0.017	0.000	0.000	0.000	0.000
201	B	338	GLN	0	0.006	-0.002	73.487	0.000	0.000	0.000	0.000	0.000	0.000
202	B	339	THR	0	-0.041	-0.031	75.510	0.000	0.000	0.000	0.000	0.000	0.000
203	B	340	PRO	0	-0.020	-0.007	76.848	-0.001	-0.001	0.000	0.000	0.000	0.000
204	B	341	VAL	0	-0.005	0.014	73.901	0.000	0.000	0.000	0.000	0.000	0.000
205	B	342	VAL	0	0.045	0.016	75.273	0.000	0.000	0.000	0.000	0.000	0.000
206	B	343	ASP	-1	-0.812	-0.919	72.717	-0.022	-0.022	0.000	0.000	0.000	0.000
207	B	344	PRO	0	-0.010	-0.009	73.427	-0.001	-0.001	0.000	0.000	0.000	0.000
208	B	345	SER	0	-0.023	-0.003	72.359	-0.001	-0.001	0.000	0.000	0.000	0.000
209	B	346	HIS	1	0.758	0.875	67.584	0.024	0.024	0.000	0.000	0.000	0.000
210	B	347	PRO	0	-0.001	0.005	69.594	0.000	0.000	0.000	0.000	0.000	0.000
211	B	348	GLU	-1	-0.940	-0.966	66.156	-0.027	-0.027	0.000	0.000	0.000	0.000
212	B	349	ILE	0	-0.013	-0.011	67.889	0.000	0.000	0.000	0.000	0.000	0.000
213	B	350	LEU	0	0.037	0.020	63.960	0.000	0.000	0.000	0.000	0.000	0.000
214	B	351	THR	0	-0.078	-0.046	66.514	0.000	0.000	0.000	0.000	0.000	0.000
215	B	352	PRO	0	0.001	0.011	68.066	0.001	0.001	0.000	0.000	0.000	0.000
216	B	353	ASN	0	0.104	0.037	70.651	0.000	0.000	0.000	0.000	0.000	0.000
217	B	354	ILE	0	-0.019	0.010	70.490	0.000	0.000	0.000	0.000	0.000	0.000
218	B	355	TYR	0	0.002	-0.013	68.247	0.001	0.001	0.000	0.000	0.000	0.000
219	B	356	THR	0	-0.032	-0.017	69.418	0.000	0.000	0.000	0.000	0.000	0.000
220	B	357	TRP	0	0.004	0.000	64.957	0.000	0.000	0.000	0.000	0.000	0.000
221	B	358	ASN	0	0.048	0.017	67.860	0.000	0.000	0.000	0.000	0.000	0.000
222	B	359	ALA	0	0.004	0.004	63.726	0.000	0.000	0.000	0.000	0.000	0.000
223	B	360	ASN	0	-0.052	-0.047	60.802	0.001	0.001	0.000	0.000	0.000	0.000
224	B	361	GLU	-1	-0.748	-0.852	64.833	-0.006	-0.006	0.000	0.000	0.000	0.000
225	B	362	PRO	0	-0.050	-0.023	67.610	0.001	0.001	0.000	0.000	0.000	0.000
226	B	363	LEU	0	0.001	0.018	68.830	0.000	0.000	0.000	0.000	0.000	0.000
227	B	364	PRO	0	0.034	0.017	71.259	0.000	0.000	0.000	0.000	0.000	0.000
228	B	365	LEU	0	0.006	-0.007	74.623	0.001	0.001	0.000	0.000	0.000	0.000
229	B	366	GLU	-1	-0.917	-0.968	76.252	0.001	0.001	0.000	0.000	0.000	0.000
230	B	367	SER	0	-0.042	-0.022	74.609	0.000	0.000	0.000	0.000	0.000	0.000
231	B	368	ASN	0	-0.004	0.015	69.782	0.001	0.001	0.000	0.000	0.000	0.000
232	B	369	PRO	0	0.052	0.019	68.488	0.000	0.000	0.000	0.000	0.000	0.000
233	B	370	LEU	0	-0.004	0.005	66.526	0.001	0.001	0.000	0.000	0.000	0.000
234	B	371	TYR	0	-0.050	-0.035	69.356	0.000	0.000	0.000	0.000	0.000	0.000
235	B	372	ASN	0	0.044	0.013	72.310	0.000	0.000	0.000	0.000	0.000	0.000
236	B	373	ARG	1	0.953	0.974	73.995	-0.002	-0.002	0.000	0.000	0.000	0.000
237	B	374	GLU	-1	-0.936	-0.971	75.621	0.006	0.006	0.000	0.000	0.000	0.000
238	B	375	MET	0	-0.088	-0.037	69.018	0.001	0.001	0.000	0.000	0.000	0.000
239	B	376	ASP	-1	-0.876	-0.926	72.261	0.004	0.004	0.000	0.000	0.000	0.000
240	B	377	LYS	1	0.916	0.952	73.376	-0.005	-0.005	0.000	0.000	0.000	0.000
241	B	378	ASN	0	-0.017	0.005	73.759	0.001	0.001	0.000	0.000	0.000	0.000
242	B	379	GLY	0	0.092	0.037	69.869	0.000	0.000	0.000	0.000	0.000	0.000
243	B	380	ILE	0	-0.014	-0.016	63.646	-0.001	-0.001	0.000	0.000	0.000	0.000
244	B	381	LEU	0	-0.029	-0.034	67.797	0.000	0.000	0.000	0.000	0.000	0.000
245	B	382	ALA	0	-0.030	0.011	69.509	0.000	0.000	0.000	0.000	0.000	0.000
246	B	383	LEU	0	-0.038	-0.006	68.173	0.000	0.000	0.000	0.000	0.000	0.000
247	B	384	LYS	1	1.013	1.000	69.597	-0.004	-0.004	0.000	0.000	0.000	0.000
248	B	385	PRO	0	0.069	0.031	67.132	0.000	0.000	0.000	0.000	0.000	0.000
249	B	386	MET	0	0.029	0.017	61.474	0.001	0.001	0.000	0.000	0.000	0.000
250	B	387	ASP	-1	-0.810	-0.912	63.804	0.004	0.004	0.000	0.000	0.000	0.000
251	B	388	ARG	1	0.850	0.939	64.344	-0.010	-0.010	0.000	0.000	0.000	0.000
252	B	389	VAL	0	0.036	0.017	58.849	0.000	0.000	0.000	0.000	0.000	0.000
253	B	390	VAL	0	-0.002	0.017	59.891	0.000	0.000	0.000	0.000	0.000	0.000
254	B	391	LEU	0	-0.006	0.002	60.429	-0.001	-0.001	0.000	0.000	0.000	0.000
255	B	392	LEU	0	0.020	0.006	58.650	0.000	0.000	0.000	0.000	0.000	0.000
256	B	393	ARG	1	0.794	0.884	55.417	-0.004	-0.004	0.000	0.000	0.000	0.000
257	B	394	ALA	0	0.023	-0.011	56.433	-0.001	-0.001	0.000	0.000	0.000	0.000
258	B	395	LEU	0	-0.005	-0.002	58.080	-0.001	-0.001	0.000	0.000	0.000	0.000
259	B	396	THR	0	-0.044	-0.001	52.616	0.000	0.000	0.000	0.000	0.000	0.000
260	B	397	ASP	-1	-0.886	-0.930	52.980	0.002	0.002	0.000	0.000	0.000	0.000
261	B	398	TRP	0	-0.026	-0.035	54.108	0.000	0.000	0.000	0.000	0.000	0.000
262	B	399	CYS	0	0.011	-0.002	54.789	-0.001	-0.001	0.000	0.000	0.000	0.000
263	B	400	ALA	0	0.048	0.010	50.190	0.000	0.000	0.000	0.000	0.000	0.000
264	B	401	SER	0	-0.064	-0.021	51.007	-0.002	-0.002	0.000	0.000	0.000	0.000
265	B	402	HIS	1	0.840	0.924	53.374	0.003	0.003	0.000	0.000	0.000	0.000
266	B	403	SER	0	0.024	0.015	53.752	0.000	0.000	0.000	0.000	0.000	0.000
267	B	404	SER	0	-0.011	-0.002	52.969	0.000	0.000	0.000	0.000	0.000	0.000
268	B	405	ALA	0	0.014	0.023	52.055	0.000	0.000	0.000	0.000	0.000	0.000
269	B	406	ILE	0	0.030	-0.002	49.345	0.000	0.000	0.000	0.000	0.000	0.000
270	B	407	HIS	0	-0.038	-0.015	48.196	-0.001	-0.001	0.000	0.000	0.000	0.000
271	B	408	ASP	-1	-0.856	-0.930	47.703	-0.006	-0.006	0.000	0.000	0.000	0.000
272	B	409	GLU	-1	-1.048	-1.028	44.050	0.009	0.009	0.000	0.000	0.000	0.000
273	B	410	ILE	0	0.043	0.008	43.861	0.000	0.000	0.000	0.000	0.000	0.000
274	B	411	TYR	0	0.015	0.006	42.572	-0.001	-0.001	0.000	0.000	0.000	0.000
275	B	412	LYS	1	0.913	0.943	41.530	-0.006	-0.006	0.000	0.000	0.000	0.000
276	B	413	LEU	0	-0.069	-0.024	37.880	0.002	0.002	0.000	0.000	0.000	0.000
277	B	414	THR	0	-0.077	-0.020	38.164	0.001	0.001	0.000	0.000	0.000	0.000
278	B	415	HIS	0	-0.048	-0.007	37.835	-0.006	-0.006	0.000	0.000	0.000	0.000
279	B	416	GLY	0	0.020	0.017	34.530	0.001	0.001	0.000	0.000	0.000	0.000
280	B	417	LYS	1	0.926	0.945	32.381	0.019	0.019	0.000	0.000	0.000	0.000
281	B	418	LYS	1	0.923	0.971	24.635	-0.018	-0.018	0.000	0.000	0.000	0.000
282	B	419	ASP	-1	-0.821	-0.906	29.368	-0.027	-0.027	0.000	0.000	0.000	0.000
283	B	420	PRO	0	-0.038	-0.020	27.972	0.001	0.001	0.000	0.000	0.000	0.000
284	B	421	VAL	0	0.037	0.018	22.821	-0.006	-0.006	0.000	0.000	0.000	0.000
285	B	422	PHE	0	-0.076	-0.042	25.673	-0.010	-0.010	0.000	0.000	0.000	0.000
286	B	423	GLY	0	0.028	0.024	27.488	0.000	0.000	0.000	0.000	0.000	0.000
287	B	424	ILE	0	-0.003	-0.004	30.119	0.008	0.008	0.000	0.000	0.000	0.000
288	B	425	GLN	0	0.012	-0.002	32.529	-0.001	-0.001	0.000	0.000	0.000	0.000
289	B	426	THR	0	-0.033	-0.018	35.328	0.002	0.002	0.000	0.000	0.000	0.000
290	B	427	GLN	0	-0.014	-0.013	37.649	-0.001	-0.001	0.000	0.000	0.000	0.000
291	B	428	GLN	0	0.027	0.009	33.676	0.003	0.003	0.000	0.000	0.000	0.000
292	B	429	VAL	0	0.031	0.020	34.280	0.000	0.000	0.000	0.000	0.000	0.000
293	B	430	PRO	0	0.125	0.045	32.872	0.002	0.002	0.000	0.000	0.000	0.000
294	B	431	ARG	1	0.867	0.962	24.734	-0.077	-0.077	0.000	0.000	0.000	0.000
295	B	432	TYR	0	0.064	0.012	30.595	-0.003	-0.003	0.000	0.000	0.000	0.000
296	B	433	THR	0	-0.047	-0.017	32.464	-0.002	-0.002	0.000	0.000	0.000	0.000
297	B	434	ILE	0	-0.005	-0.015	31.746	-0.006	-0.006	0.000	0.000	0.000	0.000
298	B	435	GLU	-1	-0.976	-0.993	28.151	0.079	0.079	0.000	0.000	0.000	0.000
299	B	436	GLY	0	0.018	0.020	31.022	0.003	0.003	0.000	0.000	0.000	0.000
300	B	437	VAL	0	0.080	0.027	30.825	0.009	0.009	0.000	0.000	0.000	0.000
301	B	438	ASP	-1	-0.823	-0.920	30.186	0.118	0.118	0.000	0.000	0.000	0.000
302	B	439	ASN	0	-0.116	-0.062	27.831	0.019	0.019	0.000	0.000	0.000	0.000
303	B	440	THR	0	-0.039	-0.024	26.359	0.006	0.006	0.000	0.000	0.000	0.000
304	B	441	ILE	0	0.029	0.024	25.619	0.014	0.014	0.000	0.000	0.000	0.000
305	B	442	ASN	0	-0.022	-0.020	23.511	0.030	0.030	0.000	0.000	0.000	0.000
306	B	443	GLN	0	-0.044	-0.022	21.573	0.028	0.028	0.000	0.000	0.000	0.000
307	B	444	PHE	0	0.108	0.064	20.588	0.015	0.015	0.000	0.000	0.000	0.000
308	B	445	LYS	1	1.014	1.012	19.649	-0.200	-0.200	0.000	0.000	0.000	0.000
309	B	446	LYS	1	0.920	0.957	17.167	-0.154	-0.154	0.000	0.000	0.000	0.000
310	B	447	LEU	0	0.028	0.024	15.653	0.057	0.057	0.000	0.000	0.000	0.000
311	B	448	CYS	0	0.014	-0.007	15.258	0.030	0.030	0.000	0.000	0.000	0.000
312	B	449	SER	0	-0.034	-0.019	13.745	0.068	0.068	0.000	0.000	0.000	0.000
313	B	450	LEU	0	-0.037	-0.012	11.173	0.176	0.176	0.000	0.000	0.000	0.000
314	B	451	ILE	0	-0.037	-0.011	10.408	0.091	0.091	0.000	0.000	0.000	0.000
315	B	452	GLN	0	0.003	0.015	10.347	-0.079	-0.079	0.000	0.000	0.000	0.000
316	B	453	SER	0	0.016	-0.003	6.189	0.242	0.242	0.000	0.000	0.000	0.000
317	B	454	ARG	1	0.868	0.945	6.060	0.075	0.075	0.000	0.000	0.000	0.000
318	B	455	TYR	0	0.035	0.018	8.216	-0.169	-0.169	0.000	0.000	0.000	0.000
319	B	456	GLU	-1	-1.011	-1.000	6.042	1.516	1.516	0.000	0.000	0.000	0.000
320	B	457	ILE	0	0.054	0.043	2.209	0.261	0.906	2.291	-1.084	-1.852	0.001
321	B	458	ARG	1	0.885	0.924	3.422	-3.777	-3.212	0.051	-0.034	-0.582	-0.002
322	B	459	SER	0	0.053	0.040	3.021	-0.490	0.250	0.035	-0.217	-0.558	0.000
323	B	460	LYS	1	0.936	0.959	4.708	0.180	0.261	-0.001	-0.005	-0.074	0.000
324	B	461	LYS	1	1.034	1.008	7.679	-0.948	-0.948	0.000	0.000	0.000	0.000
325	B	462	LYS	1	0.953	0.985	9.740	0.034	0.034	0.000	0.000	0.000	0.000
326	B	463	HIS	0	-0.022	-0.016	12.060	-0.040	-0.040	0.000	0.000	0.000	0.000
327	B	464	PHE	0	-0.022	-0.016	11.670	-0.016	-0.016	0.000	0.000	0.000	0.000
328	B	465	VAL	0	0.010	-0.001	11.972	0.008	0.008	0.000	0.000	0.000	0.000
329	B	466	LYS	1	0.954	0.984	14.772	-0.129	-0.129	0.000	0.000	0.000	0.000
330	B	467	GLN	0	0.034	0.019	17.304	-0.001	-0.001	0.000	0.000	0.000	0.000
331	B	468	LEU	0	0.059	0.036	18.650	0.010	0.010	0.000	0.000	0.000	0.000
332	B	469	LYS	1	0.952	0.971	19.832	-0.007	-0.007	0.000	0.000	0.000	0.000
333	B	470	GLU	-1	-0.966	-1.000	21.676	0.066	0.066	0.000	0.000	0.000	0.000
334	B	471	GLY	0	0.130	0.072	22.830	-0.012	-0.012	0.000	0.000	0.000	0.000
335	B	472	LYS	1	0.898	0.939	16.675	0.028	0.028	0.000	0.000	0.000	0.000
336	B	473	LYS	1	0.977	0.989	17.539	-0.064	-0.064	0.000	0.000	0.000	0.000
337	B	474	PRO	0	0.028	0.021	19.301	0.025	0.025	0.000	0.000	0.000	0.000
338	B	475	ASP	-1	-0.786	-0.881	16.380	0.146	0.146	0.000	0.000	0.000	0.000
339	B	476	LEU	0	-0.107	-0.081	13.416	0.045	0.045	0.000	0.000	0.000	0.000
340	B	477	SER	0	-0.026	-0.011	15.873	0.037	0.037	0.000	0.000	0.000	0.000
341	B	478	ARG	1	1.001	0.994	18.556	-0.160	-0.160	0.000	0.000	0.000	0.000
342	B	479	LYS	1	0.888	0.969	11.877	-0.270	-0.270	0.000	0.000	0.000	0.000
343	B	480	LEU	0	-0.041	-0.020	14.165	0.070	0.070	0.000	0.000	0.000	0.000
344	B	481	GLU	-1	-0.888	-0.948	16.312	0.224	0.224	0.000	0.000	0.000	0.000
345	B	482	ILE	0	0.066	0.033	14.480	0.010	0.010	0.000	0.000	0.000	0.000
346	B	483	LEU	0	-0.028	-0.008	11.622	0.028	0.028	0.000	0.000	0.000	0.000
347	B	484	LYS	1	0.837	0.907	16.008	-0.283	-0.283	0.000	0.000	0.000	0.000
348	B	485	GLU	-1	-0.852	-0.920	19.021	0.219	0.219	0.000	0.000	0.000	0.000
349	B	486	ILE	0	0.041	0.025	15.041	-0.005	-0.005	0.000	0.000	0.000	0.000
350	B	487	LYS	1	0.870	0.924	13.916	-0.582	-0.582	0.000	0.000	0.000	0.000
351	B	488	ALA	0	-0.039	-0.007	19.873	-0.015	-0.015	0.000	0.000	0.000	0.000
352	B	489	GLU	-1	-0.825	-0.899	22.507	0.210	0.210	0.000	0.000	0.000	0.000
353	B	490	LEU	0	-0.069	-0.051	18.329	-0.005	-0.005	0.000	0.000	0.000	0.000
354	B	491	LYS	1	0.856	0.921	18.817	-0.383	-0.383	0.000	0.000	0.000	0.000
355	B	492	ASN	0	-0.042	-0.005	24.057	-0.014	-0.014	0.000	0.000	0.000	0.000
356	B	493	ALA	0	0.123	0.061	26.927	-0.008	-0.008	0.000	0.000	0.000	0.000
357	B	494	VAL	0	-0.036	-0.014	27.512	-0.010	-0.010	0.000	0.000	0.000	0.000
358	B	495	LYS	1	0.882	0.937	27.391	-0.200	-0.200	0.000	0.000	0.000	0.000
359	B	496	SER	0	0.062	0.046	28.660	-0.012	-0.012	0.000	0.000	0.000	0.000
360	B	497	GLU	-1	-0.851	-0.933	29.551	0.137	0.137	0.000	0.000	0.000	0.000
361	B	498	LYS	1	0.826	0.900	25.544	-0.199	-0.199	0.000	0.000	0.000	0.000
362	B	499	ASP	-1	-0.840	-0.904	27.256	0.155	0.155	0.000	0.000	0.000	0.000
363	B	500	GLU	-1	-0.836	-0.928	28.794	0.160	0.160	0.000	0.000	0.000	0.000
364	B	501	LEU	0	-0.114	-0.035	21.674	0.017	0.017	0.000	0.000	0.000	0.000
365	B	502	LEU	0	-0.046	-0.056	23.946	0.018	0.018	0.000	0.000	0.000	0.000
366	B	503	PHE	0	0.007	0.001	25.834	-0.004	-0.004	0.000	0.000	0.000	0.000
367	B	504	SER	0	0.031	0.030	27.747	-0.005	-0.005	0.000	0.000	0.000	0.000
368	B	505	LEU	0	-0.036	-0.017	21.588	0.020	0.020	0.000	0.000	0.000	0.000
369	B	506	TYR	0	-0.064	-0.040	23.613	0.009	0.009	0.000	0.000	0.000	0.000
370	B	507	ASP	-1	-0.847	-0.929	25.034	0.139	0.139	0.000	0.000	0.000	0.000
371	B	508	LYS	1	0.906	0.944	22.650	-0.211	-0.211	0.000	0.000	0.000	0.000
372	B	509	TRP	0	0.019	0.002	15.699	0.026	0.026	0.000	0.000	0.000	0.000
373	B	510	VAL	0	0.022	0.021	20.202	0.007	0.007	0.000	0.000	0.000	0.000
374	B	511	PRO	0	-0.025	-0.027	21.549	-0.006	-0.006	0.000	0.000	0.000	0.000
375	B	512	LEU	0	-0.067	-0.019	14.668	0.008	0.008	0.000	0.000	0.000	0.000
376	B	513	PHE	0	-0.021	-0.033	17.397	0.007	0.007	0.000	0.000	0.000	0.000
377	B	514	GLU	-1	-0.938	-0.951	18.811	0.055	0.055	0.000	0.000	0.000	0.000
378	B	515	GLY	0	0.018	0.006	18.078	0.002	0.002	0.000	0.000	0.000	0.000
379	B	516	GLU	-1	-0.978	-0.989	13.146	0.110	0.110	0.000	0.000	0.000	0.000
380	B	517	LEU	0	-0.050	-0.028	15.339	-0.029	-0.029	0.000	0.000	0.000	0.000
381	B	518	PRO	0	-0.029	-0.022	18.774	0.013	0.013	0.000	0.000	0.000	0.000
382	B	519	ASP	-1	-0.857	-0.919	21.885	0.042	0.042	0.000	0.000	0.000	0.000
383	B	520	GLN	0	0.051	0.010	21.685	0.008	0.008	0.000	0.000	0.000	0.000
384	B	521	PRO	0	-0.013	-0.023	22.369	-0.010	-0.010	0.000	0.000	0.000	0.000
385	B	522	LEU	0	-0.084	-0.054	24.627	0.006	0.006	0.000	0.000	0.000	0.000
386	B	523	ALA	0	0.080	0.072	26.956	0.000	0.000	0.000	0.000	0.000	0.000
387	B	524	ASN	0	0.030	0.010	28.499	-0.005	-0.005	0.000	0.000	0.000	0.000
388	B	525	PRO	0	0.037	0.014	31.470	-0.004	-0.004	0.000	0.000	0.000	0.000
389	B	526	PHE	0	-0.069	-0.027	32.887	-0.007	-0.007	0.000	0.000	0.000	0.000
390	B	527	SER	0	-0.008	-0.020	33.249	-0.001	-0.001	0.000	0.000	0.000	0.000
391	B	528	GLU	-1	-0.850	-0.911	30.291	0.046	0.046	0.000	0.000	0.000	0.000
392	B	529	ARG	1	0.875	0.930	33.703	-0.020	-0.020	0.000	0.000	0.000	0.000
393	B	530	LEU	0	0.008	0.009	30.066	-0.004	-0.004	0.000	0.000	0.000	0.000
394	B	531	TYR	0	0.037	0.007	27.483	-0.005	-0.005	0.000	0.000	0.000	0.000
395	B	532	LYS	1	0.910	0.976	34.317	-0.022	-0.022	0.000	0.000	0.000	0.000
396	B	533	LEU	0	0.033	0.014	37.741	0.001	0.001	0.000	0.000	0.000	0.000
397	B	534	ARG	1	0.949	0.968	37.462	0.008	0.008	0.000	0.000	0.000	0.000
398	B	535	LEU	0	-0.005	0.024	35.326	0.001	0.001	0.000	0.000	0.000	0.000
399	B	536	GLN	0	-0.028	-0.005	37.927	-0.005	-0.005	0.000	0.000	0.000	0.000
400	B	537	GLU	-1	-0.734	-0.862	39.938	0.029	0.029	0.000	0.000	0.000	0.000
401	B	538	PHE	0	-0.025	0.002	41.334	-0.002	-0.002	0.000	0.000	0.000	0.000
402	B	539	PHE	0	-0.028	-0.017	37.076	0.000	0.000	0.000	0.000	0.000	0.000
403	B	540	LEU	0	0.004	-0.007	40.021	0.003	0.003	0.000	0.000	0.000	0.000
404	B	541	GLY	0	0.068	0.032	38.405	0.004	0.004	0.000	0.000	0.000	0.000
405	B	542	ARG	1	0.757	0.899	37.433	-0.023	-0.023	0.000	0.000	0.000	0.000
406	B	543	VAL	0	0.009	0.014	38.878	0.003	0.003	0.000	0.000	0.000	0.000
407	B	544	PRO	0	-0.026	-0.027	38.142	-0.004	-0.004	0.000	0.000	0.000	0.000
408	B	545	HIS	0	-0.025	-0.030	40.918	0.000	0.000	0.000	0.000	0.000	0.000
409	B	546	ILE	0	0.000	0.011	44.003	0.000	0.000	0.000	0.000	0.000	0.000
410	B	547	GLY	0	-0.016	0.005	43.938	-0.002	-0.002	0.000	0.000	0.000	0.000
411	B	548	ASP	-1	-0.831	-0.916	41.891	0.021	0.021	0.000	0.000	0.000	0.000
412	B	549	PHE	0	0.013	0.008	42.945	-0.001	-0.001	0.000	0.000	0.000	0.000
413	B	550	TYR	0	-0.026	-0.013	42.626	0.001	0.001	0.000	0.000	0.000	0.000
414	B	551	MET	0	0.019	0.012	44.264	0.000	0.000	0.000	0.000	0.000	0.000
415	B	552	PRO	0	-0.028	-0.005	46.458	0.001	0.001	0.000	0.000	0.000	0.000
416	B	553	ARG	1	0.896	0.955	45.761	-0.038	-0.038	0.000	0.000	0.000	0.000
417	B	554	LEU	0	0.048	0.003	46.709	0.000	0.000	0.000	0.000	0.000	0.000
418	B	555	HIS	1	0.858	0.942	46.245	-0.030	-0.030	0.000	0.000	0.000	0.000
419	B	556	SER	0	-0.011	-0.006	41.296	0.002	0.002	0.000	0.000	0.000	0.000
420	B	557	TYR	0	0.022	-0.032	39.479	0.001	0.001	0.000	0.000	0.000	0.000
421	B	558	GLY	0	-0.050	-0.035	42.243	-0.003	-0.003	0.000	0.000	0.000	0.000
422	B	559	ASP	-1	-0.901	-0.938	43.114	0.034	0.034	0.000	0.000	0.000	0.000
423	B	560	SER	0	0.009	-0.015	45.386	0.000	0.000	0.000	0.000	0.000	0.000
424	B	561	LEU	0	-0.071	-0.007	40.443	-0.001	-0.001	0.000	0.000	0.000	0.000
425	B	562	GLU	-1	-0.938	-0.969	41.947	0.056	0.056	0.000	0.000	0.000	0.000
426	B	563	MET	0	-0.022	-0.016	42.782	0.003	0.003	0.000	0.000	0.000	0.000
427	B	564	SER	0	-0.042	-0.007	41.810	0.000	0.000	0.000	0.000	0.000	0.000
428	B	565	THR	0	0.026	-0.003	41.136	0.001	0.001	0.000	0.000	0.000	0.000
429	B	566	PHE	0	-0.062	-0.010	39.136	0.003	0.003	0.000	0.000	0.000	0.000
430	B	567	THR	0	0.048	0.017	35.276	-0.001	-0.001	0.000	0.000	0.000	0.000
431	B	568	ASP	-1	-0.842	-0.935	30.830	0.093	0.093	0.000	0.000	0.000	0.000
432	B	569	LEU	0	-0.012	-0.014	30.409	0.000	0.000	0.000	0.000	0.000	0.000
433	B	570	ARG	1	0.939	0.984	29.039	-0.130	-0.130	0.000	0.000	0.000	0.000
434	B	571	ASN	0	0.039	0.013	31.982	0.000	0.000	0.000	0.000	0.000	0.000
435	B	572	LEU	0	-0.027	0.004	35.149	-0.004	-0.004	0.000	0.000	0.000	0.000
436	B	573	GLN	0	0.006	-0.003	34.534	-0.006	-0.006	0.000	0.000	0.000	0.000
437	B	574	ALA	0	-0.025	-0.009	35.433	0.000	0.000	0.000	0.000	0.000	0.000
438	B	575	LEU	0	-0.021	-0.003	37.262	-0.003	-0.003	0.000	0.000	0.000	0.000
439	B	576	LEU	0	0.009	-0.013	39.741	-0.003	-0.003	0.000	0.000	0.000	0.000
440	B	577	SER	0	0.008	0.004	39.092	-0.001	-0.001	0.000	0.000	0.000	0.000
441	B	578	LYS	1	0.934	0.982	39.838	-0.077	-0.077	0.000	0.000	0.000	0.000
442	B	579	PHE	0	0.013	0.002	43.482	-0.003	-0.003	0.000	0.000	0.000	0.000
443	B	580	LYS	1	0.925	0.974	41.627	-0.074	-0.074	0.000	0.000	0.000	0.000
444	B	581	ASN	0	-0.046	-0.025	43.876	-0.003	-0.003	0.000	0.000	0.000	0.000
445	B	582	ASN	0	-0.044	-0.027	46.193	-0.002	-0.002	0.000	0.000	0.000	0.000
446	B	583	GLU	-1	-0.928	-0.941	44.014	0.071	0.071	0.000	0.000	0.000	0.000
447	B	584	TYR	0	-0.039	-0.027	44.350	0.000	0.000	0.000	0.000	0.000	0.000
448	B	585	ASN	0	0.055	0.027	48.316	-0.001	-0.001	0.000	0.000	0.000	0.000
449	B	586	ALA	0	0.079	0.028	51.442	0.000	0.000	0.000	0.000	0.000	0.000
450	B	587	PHE	0	-0.048	-0.023	53.212	-0.001	-0.001	0.000	0.000	0.000	0.000
451	B	588	THR	0	-0.015	-0.034	49.346	0.000	0.000	0.000	0.000	0.000	0.000
452	B	589	LEU	0	0.028	0.028	49.360	0.000	0.000	0.000	0.000	0.000	0.000
453	B	590	PHE	0	-0.051	-0.012	51.059	-0.001	-0.001	0.000	0.000	0.000	0.000
454	B	591	GLU	-1	-0.940	-0.976	51.817	0.037	0.037	0.000	0.000	0.000	0.000
455	B	592	ASN	0	-0.034	0.001	46.547	-0.001	-0.001	0.000	0.000	0.000	0.000
456	B	593	ASP	-1	-0.868	-0.946	48.637	0.036	0.036	0.000	0.000	0.000	0.000
457	B	594	GLY	0	0.037	0.003	49.691	0.000	0.000	0.000	0.000	0.000	0.000
458	B	595	GLN	0	0.017	-0.013	50.732	-0.001	-0.001	0.000	0.000	0.000	0.000
459	B	596	SER	0	-0.088	-0.037	50.014	-0.002	-0.002	0.000	0.000	0.000	0.000
460	B	597	MET	0	-0.054	-0.004	45.384	0.000	0.000	0.000	0.000	0.000	0.000
461	B	598	SER	0	-0.054	-0.012	49.730	-0.002	-0.002	0.000	0.000	0.000	0.000
462	B	599	ALA	0	-0.015	0.008	51.267	0.001	0.001	0.000	0.000	0.000	0.000
463	B	600	GLN	0	0.045	0.022	52.997	0.001	0.001	0.000	0.000	0.000	0.000
464	B	601	PHE	0	0.012	-0.008	49.865	0.000	0.000	0.000	0.000	0.000	0.000
465	B	602	LYS	1	0.860	0.968	51.415	-0.021	-0.021	0.000	0.000	0.000	0.000
466	B	603	LEU	0	-0.011	-0.001	46.319	0.001	0.001	0.000	0.000	0.000	0.000
467	B	604	PHE	0	0.027	0.001	49.128	-0.001	-0.001	0.000	0.000	0.000	0.000
468	B	605	TYR	0	-0.048	-0.041	47.179	0.001	0.001	0.000	0.000	0.000	0.000
469	B	606	HIS	0	-0.014	-0.023	46.473	-0.003	-0.003	0.000	0.000	0.000	0.000
470	B	607	ASP	-1	-0.723	-0.870	47.233	0.011	0.011	0.000	0.000	0.000	0.000
471	B	608	THR	0	-0.014	-0.017	43.958	-0.002	-0.002	0.000	0.000	0.000	0.000
472	B	609	PRO	0	-0.040	-0.015	45.115	-0.002	-0.002	0.000	0.000	0.000	0.000
473	B	610	SER	0	0.011	-0.012	46.781	-0.003	-0.003	0.000	0.000	0.000	0.000
474	B	611	LEU	0	0.015	0.028	47.908	-0.002	-0.002	0.000	0.000	0.000	0.000
475	B	612	ALA	0	0.014	-0.002	45.237	-0.002	-0.002	0.000	0.000	0.000	0.000
476	B	613	HIS	1	0.816	0.917	45.821	0.000	0.000	0.000	0.000	0.000	0.000
477	B	614	ASP	-1	-0.873	-0.947	49.145	-0.001	-0.001	0.000	0.000	0.000	0.000
478	B	615	VAL	0	-0.036	-0.024	49.125	-0.001	-0.001	0.000	0.000	0.000	0.000
479	B	616	ALA	0	-0.024	-0.007	47.535	-0.002	-0.002	0.000	0.000	0.000	0.000
480	B	617	ARG	1	0.914	0.977	49.268	0.002	0.002	0.000	0.000	0.000	0.000
481	B	618	GLY	0	0.043	0.009	52.685	-0.001	-0.001	0.000	0.000	0.000	0.000
482	B	619	ARG	1	0.906	0.964	52.136	0.012	0.012	0.000	0.000	0.000	0.000
483	B	620	ASN	0	-0.015	-0.012	55.948	0.001	0.001	0.000	0.000	0.000	0.000
484	B	621	THR	0	0.016	-0.003	53.636	0.000	0.000	0.000	0.000	0.000	0.000
485	B	622	SER	0	-0.055	-0.033	56.985	0.001	0.001	0.000	0.000	0.000	0.000
486	B	623	GLY	0	0.122	0.065	59.743	0.000	0.000	0.000	0.000	0.000	0.000
487	B	624	LYS	1	0.871	0.964	56.350	0.000	0.000	0.000	0.000	0.000	0.000
488	B	625	VAL	0	0.060	0.029	56.169	0.000	0.000	0.000	0.000	0.000	0.000
489	B	626	TYR	0	-0.061	-0.036	51.117	0.000	0.000	0.000	0.000	0.000	0.000
490	B	627	TRP	0	0.027	0.040	47.464	0.002	0.002	0.000	0.000	0.000	0.000
491	B	628	TYR	0	-0.001	-0.004	52.199	-0.001	-0.001	0.000	0.000	0.000	0.000
492	B	629	GLU	-1	-0.804	-0.916	52.463	0.022	0.022	0.000	0.000	0.000	0.000
493	B	630	LEU	0	-0.056	-0.029	49.040	-0.001	-0.001	0.000	0.000	0.000	0.000
494	B	631	CYS	0	0.000	0.004	52.037	0.001	0.001	0.000	0.000	0.000	0.000
495	B	632	HIS	0	-0.011	-0.010	54.301	0.000	0.000	0.000	0.000	0.000	0.000
496	B	633	ASP	-1	-0.757	-0.854	55.324	0.028	0.028	0.000	0.000	0.000	0.000
497	B	634	SER	0	-0.078	-0.077	52.748	0.001	0.001	0.000	0.000	0.000	0.000
498	B	635	ALA	0	-0.005	0.001	53.687	0.001	0.001	0.000	0.000	0.000	0.000
499	B	636	THR	0	0.050	-0.010	55.768	0.001	0.001	0.000	0.000	0.000	0.000
500	B	637	LEU	0	-0.039	-0.027	48.399	0.000	0.000	0.000	0.000	0.000	0.000
501	B	638	LEU	0	-0.010	-0.012	50.604	0.001	0.001	0.000	0.000	0.000	0.000
502	B	639	GLU	-1	-0.806	-0.889	52.375	0.028	0.028	0.000	0.000	0.000	0.000
503	B	640	PHE	0	-0.047	-0.024	47.540	-0.001	-0.001	0.000	0.000	0.000	0.000
504	B	641	LEU	0	-0.067	-0.041	45.888	0.001	0.001	0.000	0.000	0.000	0.000
505	B	642	GLU	-1	-0.906	-0.934	49.106	0.035	0.035	0.000	0.000	0.000	0.000
506	B	643	PHE	0	-0.049	-0.016	51.449	-0.002	-0.002	0.000	0.000	0.000	0.000
507	B	644	LEU	0	-0.047	-0.040	45.199	-0.001	-0.001	0.000	0.000	0.000	0.000
508	B	645	ASP	-1	-0.796	-0.923	47.235	0.044	0.044	0.000	0.000	0.000	0.000
509	B	646	TYR	0	-0.039	-0.018	48.203	0.000	0.000	0.000	0.000	0.000	0.000
510	B	647	LYS	1	0.800	0.913	46.777	-0.028	-0.028	0.000	0.000	0.000	0.000
511	B	648	ILE	0	-0.047	-0.005	43.099	0.000	0.000	0.000	0.000	0.000	0.000
512	B	649	VAL	0	0.020	0.039	43.521	0.003	0.003	0.000	0.000	0.000	0.000
513	B	650	LYS	1	0.946	0.951	40.861	-0.044	-0.044	0.000	0.000	0.000	0.000
514	B	651	PRO	0	-0.053	-0.039	44.583	0.001	0.001	0.000	0.000	0.000	0.000
515	B	652	GLN	0	-0.016	-0.001	46.832	0.001	0.001	0.000	0.000	0.000	0.000
516	B	653	ASP	-1	-0.918	-0.955	48.356	0.026	0.026	0.000	0.000	0.000	0.000
517	B	654	GLU	-1	-0.970	-0.975	50.314	0.024	0.024	0.000	0.000	0.000	0.000
518	B	655	LYS	1	0.912	0.952	53.163	-0.026	-0.026	0.000	0.000	0.000	0.000
519	B	656	LYS	1	0.965	0.982	56.523	-0.017	-0.017	0.000	0.000	0.000	0.000
520	B	657	GLU	-1	-0.901	-0.956	60.054	0.022	0.022	0.000	0.000	0.000	0.000
521	B	658	GLY	0	-0.045	-0.024	61.335	0.000	0.000	0.000	0.000	0.000	0.000
522	B	659	ASN	0	0.026	0.018	63.885	0.000	0.000	0.000	0.000	0.000	0.000
523	B	660	GLU	-1	-0.968	-0.970	66.591	0.015	0.015	0.000	0.000	0.000	0.000
524	B	661	LYS	1	0.945	0.973	70.242	-0.014	-0.014	0.000	0.000	0.000	0.000
525	B	679	THR	0	0.000	-0.013	68.029	0.000	0.000	0.000	0.000	0.000	0.000
526	B	680	ASP	-1	-0.934	-0.952	64.767	0.009	0.009	0.000	0.000	0.000	0.000
527	B	681	ASN	0	0.005	-0.010	67.373	0.000	0.000	0.000	0.000	0.000	0.000
528	B	682	LYS	1	0.877	0.924	59.640	-0.014	-0.014	0.000	0.000	0.000	0.000
529	B	683	PRO	0	0.048	0.040	65.217	0.000	0.000	0.000	0.000	0.000	0.000
530	B	684	SER	0	0.049	0.021	62.715	0.000	0.000	0.000	0.000	0.000	0.000
531	B	685	ILE	0	-0.019	-0.016	56.263	0.000	0.000	0.000	0.000	0.000	0.000
532	B	686	ASN	0	0.016	0.020	59.299	0.001	0.001	0.000	0.000	0.000	0.000
533	B	687	THR	0	-0.136	-0.069	54.168	-0.001	-0.001	0.000	0.000	0.000	0.000
534	B	688	ASN	0	0.120	0.038	53.081	0.001	0.001	0.000	0.000	0.000	0.000
535	B	689	PRO	0	0.022	0.016	51.240	0.001	0.001	0.000	0.000	0.000	0.000
536	B	690	LEU	0	0.012	0.007	45.374	-0.002	-0.002	0.000	0.000	0.000	0.000
537	B	691	PRO	0	-0.059	-0.034	43.936	-0.002	-0.002	0.000	0.000	0.000	0.000
538	B	692	LYS	1	0.982	0.990	45.790	-0.012	-0.012	0.000	0.000	0.000	0.000
539	B	693	ASP	-1	-0.821	-0.906	43.812	0.016	0.016	0.000	0.000	0.000	0.000
540	B	694	ALA	0	-0.005	-0.014	39.820	0.003	0.003	0.000	0.000	0.000	0.000
541	B	695	LYS	1	0.986	1.002	39.743	-0.008	-0.008	0.000	0.000	0.000	0.000
542	B	696	TYR	0	-0.046	-0.024	40.107	0.000	0.000	0.000	0.000	0.000	0.000
543	B	697	ASN	0	0.040	-0.012	36.866	0.004	0.004	0.000	0.000	0.000	0.000
544	B	698	THR	0	-0.043	-0.022	35.682	0.005	0.005	0.000	0.000	0.000	0.000
545	B	699	ALA	0	0.009	-0.002	37.233	0.003	0.003	0.000	0.000	0.000	0.000
546	B	700	ARG	1	0.977	1.007	40.126	-0.034	-0.034	0.000	0.000	0.000	0.000
547	B	701	LYS	1	0.984	0.997	32.838	-0.062	-0.062	0.000	0.000	0.000	0.000
548	B	702	LYS	1	0.945	0.980	33.232	-0.048	-0.048	0.000	0.000	0.000	0.000
549	B	703	LEU	0	0.004	0.011	38.135	-0.001	-0.001	0.000	0.000	0.000	0.000
550	B	704	GLN	0	0.045	0.017	39.105	0.002	0.002	0.000	0.000	0.000	0.000
551	B	705	ILE	0	0.065	0.028	35.253	0.001	0.001	0.000	0.000	0.000	0.000
552	B	706	LEU	0	-0.016	0.002	38.190	0.001	0.001	0.000	0.000	0.000	0.000
553	B	707	LYS	1	0.936	0.966	41.039	-0.052	-0.052	0.000	0.000	0.000	0.000
554	B	708	GLU	-1	-0.947	-0.964	36.790	0.078	0.078	0.000	0.000	0.000	0.000
555	B	709	PHE	0	0.004	-0.002	34.894	0.000	0.000	0.000	0.000	0.000	0.000
556	B	710	LEU	0	0.008	-0.004	40.681	-0.001	-0.001	0.000	0.000	0.000	0.000
557	B	711	SER	0	-0.002	0.002	43.380	-0.002	-0.002	0.000	0.000	0.000	0.000
558	B	712	ASP	-1	-0.918	-0.956	39.817	0.070	0.070	0.000	0.000	0.000	0.000
559	B	713	TYR	0	-0.055	-0.053	39.663	-0.002	-0.002	0.000	0.000	0.000	0.000
560	B	714	TYR	0	0.035	0.025	44.594	-0.002	-0.002	0.000	0.000	0.000	0.000
561	B	715	PHE	0	0.013	0.003	45.408	-0.002	-0.002	0.000	0.000	0.000	0.000
562	B	716	ILE	0	0.017	0.005	44.878	-0.002	-0.002	0.000	0.000	0.000	0.000
563	B	717	LEU	0	-0.008	-0.006	47.531	-0.002	-0.002	0.000	0.000	0.000	0.000
564	B	718	ARG	1	0.966	0.996	49.798	-0.043	-0.043	0.000	0.000	0.000	0.000
565	B	719	GLN	0	-0.044	-0.021	50.564	-0.003	-0.003	0.000	0.000	0.000	0.000
566	B	720	PHE	0	0.036	0.005	47.123	-0.001	-0.001	0.000	0.000	0.000	0.000
567	B	721	GLU	-1	-0.778	-0.863	52.643	0.031	0.031	0.000	0.000	0.000	0.000
568	B	722	GLN	0	0.024	0.015	55.765	-0.002	-0.002	0.000	0.000	0.000	0.000
569	B	723	MET	0	-0.043	-0.015	53.173	0.000	0.000	0.000	0.000	0.000	0.000
570	B	724	LYS	1	0.924	0.966	56.545	-0.024	-0.024	0.000	0.000	0.000	0.000
571	B	725	VAL	0	-0.054	-0.018	58.668	-0.001	-0.001	0.000	0.000	0.000	0.000
572	B	726	GLN	0	-0.062	-0.020	59.776	-0.001	-0.001	0.000	0.000	0.000	0.000
573	B	727	PHE	0	-0.024	-0.021	57.346	-0.001	-0.001	0.000	0.000	0.000	0.000
574	B	728	ALA	0	0.037	0.022	59.503	0.000	0.000	0.000	0.000	0.000	0.000
575	B	729	ASP	-1	-0.838	-0.908	58.156	0.024	0.024	0.000	0.000	0.000	0.000
576	B	730	MET	0	-0.029	-0.004	59.963	-0.001	-0.001	0.000	0.000	0.000	0.000
577	B	731	LYS	1	0.931	0.939	59.715	-0.021	-0.021	0.000	0.000	0.000	0.000
578	B	732	PRO	0	0.066	0.051	56.327	-0.001	-0.001	0.000	0.000	0.000	0.000
579	B	733	GLY	0	-0.016	0.000	59.205	-0.001	-0.001	0.000	0.000	0.000	0.000
580	B	734	LYS	1	0.978	0.965	58.766	-0.026	-0.026	0.000	0.000	0.000	0.000
581	B	735	ARG	1	0.990	0.984	60.309	-0.023	-0.023	0.000	0.000	0.000	0.000
582	B	736	GLN	0	-0.024	-0.037	62.929	0.001	0.001	0.000	0.000	0.000	0.000
583	B	737	LEU	0	0.060	0.043	55.150	0.000	0.000	0.000	0.000	0.000	0.000
584	B	738	ARG	1	1.028	1.025	57.179	-0.034	-0.034	0.000	0.000	0.000	0.000
585	B	739	ARG	1	0.873	0.942	59.773	-0.028	-0.028	0.000	0.000	0.000	0.000
586	B	740	ILE	0	0.056	0.024	59.803	0.000	0.000	0.000	0.000	0.000	0.000
587	B	741	GLN	0	0.050	0.045	54.286	0.000	0.000	0.000	0.000	0.000	0.000
588	B	742	ARG	1	0.868	0.927	58.609	-0.035	-0.035	0.000	0.000	0.000	0.000
589	B	743	GLN	0	-0.031	-0.007	61.066	0.000	0.000	0.000	0.000	0.000	0.000
590	B	744	THR	0	-0.021	-0.005	61.160	0.000	0.000	0.000	0.000	0.000	0.000
591	B	745	VAL	0	-0.018	-0.002	61.436	-0.001	-0.001	0.000	0.000	0.000	0.000
592	B	746	ASN	0	0.042	0.029	61.570	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)