FMO DATABASE

FMODB ID: 4J49N

Calculation Name: 5WTY-B-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5WTY

Chain ID: B

ChEMBL ID:

UniProt ID: P47077

Base Structure: X-ray

Registration Date: 2023-09-24

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	547
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-11097417.461661
FMO2-HF: Nuclear repulsion	10874944.947926
FMO2-HF: Total energy	-222472.513735
FMO2-MP2: Total energy	-223123.458665

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:48:GLY)

Summations of interaction energy for fragment #1(B:48:GLY)

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.
-5.325	-2.244	3.074	-2.881	-3.274	-0.024

Interaction energy analysis for fragmet #1(B:48:GLY)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.015 / q_NPA : -0.015

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	50	GLU	-1	-0.864	-0.947	2.389	-6.068	-3.508	3.074	-2.773	-2.861	-0.024
4	B	51	ALA	0	-0.011	-0.011	4.921	1.163	1.254	-0.001	-0.009	-0.081	0.000
5	B	52	SER	0	-0.046	-0.006	5.434	-0.184	-0.184	0.000	0.000	0.000	0.000
6	B	53	PHE	0	0.052	0.017	4.913	0.006	0.006	0.000	0.000	0.000	0.000
7	B	54	GLY	0	-0.019	-0.003	8.852	-0.004	-0.004	0.000	0.000	0.000	0.000
8	B	55	VAL	0	-0.025	-0.025	10.051	0.132	0.132	0.000	0.000	0.000	0.000
9	B	56	LEU	0	0.008	0.003	12.615	-0.063	-0.063	0.000	0.000	0.000	0.000
10	B	57	ASP	-1	-0.791	-0.880	15.952	0.235	0.235	0.000	0.000	0.000	0.000
11	B	58	ARG	1	0.937	0.947	19.015	-0.170	-0.170	0.000	0.000	0.000	0.000
12	B	59	GLU	-1	-0.970	-0.990	21.387	0.143	0.143	0.000	0.000	0.000	0.000
13	B	60	GLU	-1	-0.819	-0.912	18.848	0.159	0.159	0.000	0.000	0.000	0.000
14	B	61	LEU	0	-0.064	-0.045	16.292	0.003	0.003	0.000	0.000	0.000	0.000
15	B	62	GLU	-1	-0.951	-0.974	19.949	0.168	0.168	0.000	0.000	0.000	0.000
16	B	63	TYR	0	0.017	0.022	23.439	-0.011	-0.011	0.000	0.000	0.000	0.000
17	B	64	PHE	0	0.032	0.001	20.059	-0.006	-0.006	0.000	0.000	0.000	0.000
18	B	65	LYS	1	0.929	0.961	20.933	-0.233	-0.233	0.000	0.000	0.000	0.000
19	B	66	GLN	0	-0.006	0.022	22.674	-0.013	-0.013	0.000	0.000	0.000	0.000
20	B	67	ALA	0	0.039	0.017	24.236	-0.009	-0.009	0.000	0.000	0.000	0.000
21	B	68	GLU	-1	-0.911	-0.967	20.749	0.169	0.169	0.000	0.000	0.000	0.000
22	B	69	SER	0	-0.028	-0.020	24.653	-0.007	-0.007	0.000	0.000	0.000	0.000
23	B	70	THR	0	-0.015	-0.033	27.390	-0.008	-0.008	0.000	0.000	0.000	0.000
24	B	71	LEU	0	-0.017	0.008	26.432	-0.008	-0.008	0.000	0.000	0.000	0.000
25	B	72	GLN	0	-0.099	-0.058	24.772	0.003	0.003	0.000	0.000	0.000	0.000
26	B	73	LEU	0	-0.052	-0.019	28.776	-0.003	-0.003	0.000	0.000	0.000	0.000
27	B	74	ASP	-1	-0.956	-0.973	31.160	0.060	0.060	0.000	0.000	0.000	0.000
28	B	75	ALA	0	-0.041	-0.010	33.371	-0.004	-0.004	0.000	0.000	0.000	0.000
29	B	76	PHE	0	0.000	-0.009	31.442	-0.001	-0.001	0.000	0.000	0.000	0.000
30	B	77	GLU	-1	-0.934	-0.962	36.996	0.037	0.037	0.000	0.000	0.000	0.000
31	B	78	ALA	0	-0.012	-0.012	38.947	-0.003	-0.003	0.000	0.000	0.000	0.000
32	B	79	PRO	0	-0.037	-0.014	36.772	0.003	0.003	0.000	0.000	0.000	0.000
33	B	80	GLU	-1	-0.867	-0.958	35.730	0.024	0.024	0.000	0.000	0.000	0.000
34	B	81	GLU	-1	-0.914	-0.941	36.063	0.041	0.041	0.000	0.000	0.000	0.000
35	B	82	LYS	1	0.957	0.992	30.694	-0.044	-0.044	0.000	0.000	0.000	0.000
36	B	83	PHE	0	-0.027	-0.017	31.038	0.003	0.003	0.000	0.000	0.000	0.000
37	B	84	GLN	0	-0.009	-0.022	31.302	0.002	0.002	0.000	0.000	0.000	0.000
38	B	85	PHE	0	0.000	0.008	28.230	0.001	0.001	0.000	0.000	0.000	0.000
39	B	86	VAL	0	0.027	0.014	26.148	0.006	0.006	0.000	0.000	0.000	0.000
40	B	87	THR	0	-0.017	-0.010	26.857	0.000	0.000	0.000	0.000	0.000	0.000
41	B	88	SER	0	-0.014	0.002	28.130	-0.001	-0.001	0.000	0.000	0.000	0.000
42	B	89	ILE	0	-0.012	0.001	22.998	0.006	0.006	0.000	0.000	0.000	0.000
43	B	90	ILE	0	-0.064	-0.057	23.202	0.004	0.004	0.000	0.000	0.000	0.000
44	B	91	GLU	-1	-0.970	-0.980	23.795	0.022	0.022	0.000	0.000	0.000	0.000
45	B	92	GLU	-1	-0.932	-0.952	24.272	0.073	0.073	0.000	0.000	0.000	0.000
46	B	93	ALA	0	-0.074	-0.041	19.973	0.012	0.012	0.000	0.000	0.000	0.000
47	B	94	LYS	1	1.008	1.017	19.908	0.008	0.008	0.000	0.000	0.000	0.000
48	B	95	GLY	0	-0.075	-0.035	20.015	0.007	0.007	0.000	0.000	0.000	0.000
49	B	96	LYS	1	0.848	0.921	16.838	-0.106	-0.106	0.000	0.000	0.000	0.000
50	B	97	GLU	-1	-0.755	-0.891	16.014	0.042	0.042	0.000	0.000	0.000	0.000
51	B	98	LEU	0	-0.035	-0.023	11.109	0.016	0.016	0.000	0.000	0.000	0.000
52	B	99	LYS	1	0.915	0.974	10.846	-0.123	-0.123	0.000	0.000	0.000	0.000
53	B	100	LEU	0	0.022	0.023	12.326	0.082	0.082	0.000	0.000	0.000	0.000
54	B	101	VAL	0	0.003	0.023	10.943	0.032	0.032	0.000	0.000	0.000	0.000
55	B	102	THR	0	-0.055	-0.046	7.210	0.062	0.062	0.000	0.000	0.000	0.000
56	B	103	SER	0	0.039	0.030	8.550	0.290	0.290	0.000	0.000	0.000	0.000
57	B	104	GLN	0	-0.004	-0.025	11.289	-0.107	-0.107	0.000	0.000	0.000	0.000
58	B	105	ILE	0	-0.071	-0.036	12.865	-0.057	-0.057	0.000	0.000	0.000	0.000
59	B	106	THR	0	0.044	0.000	14.903	-0.023	-0.023	0.000	0.000	0.000	0.000
60	B	107	SER	0	-0.030	0.008	12.322	-0.050	-0.050	0.000	0.000	0.000	0.000
61	B	108	LYS	1	0.988	0.985	14.468	-0.265	-0.265	0.000	0.000	0.000	0.000
62	B	109	LEU	0	0.057	0.038	17.583	-0.028	-0.028	0.000	0.000	0.000	0.000
63	B	110	MET	0	0.007	0.002	15.731	-0.024	-0.024	0.000	0.000	0.000	0.000
64	B	111	GLU	-1	-0.872	-0.933	16.855	0.100	0.100	0.000	0.000	0.000	0.000
65	B	112	ARG	1	0.935	0.968	19.141	-0.100	-0.100	0.000	0.000	0.000	0.000
66	B	113	VAL	0	0.021	0.015	21.077	-0.013	-0.013	0.000	0.000	0.000	0.000
67	B	114	ILE	0	-0.041	-0.013	18.647	-0.013	-0.013	0.000	0.000	0.000	0.000
68	B	115	LEU	0	-0.053	-0.035	21.927	-0.013	-0.013	0.000	0.000	0.000	0.000
69	B	116	GLU	-1	-0.935	-0.971	24.696	0.046	0.046	0.000	0.000	0.000	0.000
70	B	117	CYS	0	-0.070	-0.004	25.068	-0.002	-0.002	0.000	0.000	0.000	0.000
71	B	118	ASP	-1	-0.854	-0.906	27.347	-0.003	-0.003	0.000	0.000	0.000	0.000
72	B	119	GLU	-1	-0.848	-0.947	27.629	-0.014	-0.014	0.000	0.000	0.000	0.000
73	B	120	THR	0	-0.032	-0.025	28.291	-0.008	-0.008	0.000	0.000	0.000	0.000
74	B	121	GLN	0	0.108	0.017	25.877	-0.003	-0.003	0.000	0.000	0.000	0.000
75	B	122	LEU	0	-0.014	0.016	22.482	-0.003	-0.003	0.000	0.000	0.000	0.000
76	B	123	LYS	1	0.831	0.904	22.969	0.035	0.035	0.000	0.000	0.000	0.000
77	B	124	ASP	-1	-0.935	-0.959	23.758	-0.034	-0.034	0.000	0.000	0.000	0.000
78	B	125	ILE	0	-0.019	-0.007	18.449	-0.008	-0.008	0.000	0.000	0.000	0.000
79	B	126	PHE	0	0.019	0.003	18.790	-0.015	-0.015	0.000	0.000	0.000	0.000
80	B	127	GLN	0	-0.030	-0.020	18.818	-0.027	-0.027	0.000	0.000	0.000	0.000
81	B	128	SER	0	-0.069	-0.030	18.010	-0.014	-0.014	0.000	0.000	0.000	0.000
82	B	129	PHE	0	0.007	-0.009	14.376	-0.003	-0.003	0.000	0.000	0.000	0.000
83	B	130	ASN	0	0.016	-0.002	14.809	-0.055	-0.055	0.000	0.000	0.000	0.000
84	B	131	GLY	0	-0.045	-0.009	15.601	0.008	0.008	0.000	0.000	0.000	0.000
85	B	132	VAL	0	-0.008	-0.006	10.401	-0.087	-0.087	0.000	0.000	0.000	0.000
86	B	133	PHE	0	0.077	0.038	10.371	-0.061	-0.061	0.000	0.000	0.000	0.000
87	B	134	PHE	0	-0.002	-0.013	8.461	-0.002	-0.002	0.000	0.000	0.000	0.000
88	B	135	GLY	0	0.044	0.017	6.557	-0.113	-0.113	0.000	0.000	0.000	0.000
89	B	136	LEU	0	0.011	0.000	5.918	-0.030	-0.030	0.000	0.000	0.000	0.000
90	B	137	SER	0	0.045	-0.001	7.958	0.153	0.153	0.000	0.000	0.000	0.000
91	B	138	CYS	0	-0.111	-0.031	4.636	0.113	0.127	-0.001	-0.009	-0.004	0.000
92	B	139	HIS	0	0.064	0.045	3.721	-0.210	0.209	0.003	-0.085	-0.338	0.000
93	B	140	LYS	1	0.919	0.970	4.823	-1.015	-1.015	0.000	0.000	0.000	0.000
94	B	141	TYR	0	-0.029	-0.029	6.945	-0.068	-0.068	0.000	0.000	0.000	0.000
95	B	142	ALA	0	0.074	0.033	7.952	-0.093	-0.093	0.000	0.000	0.000	0.000
96	B	143	SER	0	-0.088	-0.036	8.721	-0.071	-0.071	0.000	0.000	0.000	0.000
97	B	144	HIS	0	0.048	0.020	10.368	-0.057	-0.057	0.000	0.000	0.000	0.000
98	B	145	VAL	0	0.018	0.030	12.660	-0.020	-0.020	0.000	0.000	0.000	0.000
99	B	146	LEU	0	-0.011	-0.019	11.326	-0.027	-0.027	0.000	0.000	0.000	0.000
100	B	147	GLU	-1	-0.933	-0.966	14.571	-0.025	-0.025	0.000	0.000	0.000	0.000
101	B	148	THR	0	-0.009	-0.014	16.707	-0.012	-0.012	0.000	0.000	0.000	0.000
102	B	149	LEU	0	-0.027	-0.009	16.757	-0.009	-0.009	0.000	0.000	0.000	0.000
103	B	150	PHE	0	-0.005	-0.012	16.203	-0.011	-0.011	0.000	0.000	0.000	0.000
104	B	151	VAL	0	0.008	0.008	20.174	-0.005	-0.005	0.000	0.000	0.000	0.000
105	B	152	ARG	1	0.871	0.923	22.708	-0.007	-0.007	0.000	0.000	0.000	0.000
106	B	153	SER	0	-0.014	-0.024	21.821	-0.004	-0.004	0.000	0.000	0.000	0.000
107	B	154	ALA	0	-0.010	-0.002	24.318	-0.002	-0.002	0.000	0.000	0.000	0.000
108	B	155	ALA	0	-0.016	-0.006	26.066	0.000	0.000	0.000	0.000	0.000	0.000
109	B	156	LEU	0	-0.023	-0.011	27.248	0.000	0.000	0.000	0.000	0.000	0.000
110	B	157	VAL	0	-0.015	-0.020	26.749	-0.001	-0.001	0.000	0.000	0.000	0.000
111	B	158	GLU	-1	-0.827	-0.920	29.629	-0.027	-0.027	0.000	0.000	0.000	0.000
112	B	159	ARG	1	0.874	0.948	32.477	0.014	0.014	0.000	0.000	0.000	0.000
113	B	160	GLU	-1	-0.813	-0.926	31.016	-0.043	-0.043	0.000	0.000	0.000	0.000
114	B	161	LEU	0	-0.022	-0.013	33.985	-0.002	-0.002	0.000	0.000	0.000	0.000
115	B	162	LEU	0	-0.079	-0.035	35.715	0.001	0.001	0.000	0.000	0.000	0.000
116	B	163	THR	0	-0.086	-0.046	37.718	0.004	0.004	0.000	0.000	0.000	0.000
117	B	164	PRO	0	-0.025	0.017	37.775	0.001	0.001	0.000	0.000	0.000	0.000
118	B	176	VAL	0	0.038	0.014	27.121	0.002	0.002	0.000	0.000	0.000	0.000
119	B	177	THR	0	0.014	0.008	29.411	0.001	0.001	0.000	0.000	0.000	0.000
120	B	178	MET	0	0.056	0.024	23.310	-0.004	-0.004	0.000	0.000	0.000	0.000
121	B	179	GLU	-1	-0.856	-0.919	26.176	-0.076	-0.076	0.000	0.000	0.000	0.000
122	B	180	ASN	0	-0.039	-0.036	26.895	-0.013	-0.013	0.000	0.000	0.000	0.000
123	B	181	MET	0	-0.029	-0.005	23.425	-0.010	-0.010	0.000	0.000	0.000	0.000
124	B	182	PHE	0	0.016	0.007	21.403	-0.017	-0.017	0.000	0.000	0.000	0.000
125	B	183	LEU	0	0.019	0.002	21.946	-0.018	-0.018	0.000	0.000	0.000	0.000
126	B	184	PHE	0	-0.065	-0.004	19.979	-0.015	-0.015	0.000	0.000	0.000	0.000
127	B	185	MET	0	0.063	0.048	16.854	-0.016	-0.016	0.000	0.000	0.000	0.000
128	B	186	LEU	0	0.009	-0.021	17.825	-0.033	-0.033	0.000	0.000	0.000	0.000
129	B	187	ASN	0	-0.107	-0.046	19.263	-0.022	-0.022	0.000	0.000	0.000	0.000
130	B	188	GLU	-1	-0.849	-0.912	15.099	-0.333	-0.333	0.000	0.000	0.000	0.000
131	B	189	LEU	0	-0.018	-0.022	12.904	-0.070	-0.070	0.000	0.000	0.000	0.000
132	B	190	LYS	1	0.958	0.987	15.650	0.148	0.148	0.000	0.000	0.000	0.000
133	B	191	PRO	0	0.000	0.005	16.142	-0.001	-0.001	0.000	0.000	0.000	0.000
134	B	192	HIS	1	0.874	0.934	12.098	0.591	0.591	0.000	0.000	0.000	0.000
135	B	193	LEU	0	0.069	0.052	13.479	-0.033	-0.033	0.000	0.000	0.000	0.000
136	B	194	LYS	1	0.970	0.991	15.391	0.260	0.260	0.000	0.000	0.000	0.000
137	B	195	THR	0	-0.038	-0.023	9.852	-0.018	-0.018	0.000	0.000	0.000	0.000
138	B	196	MET	0	-0.004	-0.017	10.935	-0.022	-0.022	0.000	0.000	0.000	0.000
139	B	197	MET	0	-0.013	0.005	12.004	0.031	0.031	0.000	0.000	0.000	0.000
140	B	198	ASN	0	0.046	-0.004	13.098	0.039	0.039	0.000	0.000	0.000	0.000
141	B	199	HIS	0	0.016	0.038	4.626	0.321	0.318	-0.001	-0.005	0.010	0.000
142	B	200	GLN	0	-0.020	-0.027	7.548	0.071	0.071	0.000	0.000	0.000	0.000
143	B	201	TYR	0	-0.057	-0.020	5.076	0.179	0.179	0.000	0.000	0.000	0.000
144	B	202	ALA	0	0.099	0.038	8.470	0.032	0.032	0.000	0.000	0.000	0.000
145	B	203	SER	0	-0.070	-0.004	10.084	0.054	0.054	0.000	0.000	0.000	0.000
146	B	204	HIS	0	0.018	-0.013	12.654	0.026	0.026	0.000	0.000	0.000	0.000
147	B	205	VAL	0	0.084	0.054	12.177	0.016	0.016	0.000	0.000	0.000	0.000
148	B	206	LEU	0	-0.034	-0.026	14.459	0.008	0.008	0.000	0.000	0.000	0.000
149	B	207	ARG	1	0.886	0.946	16.010	0.119	0.119	0.000	0.000	0.000	0.000
150	B	208	LEU	0	0.029	0.029	18.008	0.008	0.008	0.000	0.000	0.000	0.000
151	B	209	LEU	0	0.008	0.008	16.684	0.006	0.006	0.000	0.000	0.000	0.000
152	B	210	ILE	0	-0.003	-0.005	20.195	0.009	0.009	0.000	0.000	0.000	0.000
153	B	211	LEU	0	-0.045	-0.004	22.438	0.009	0.009	0.000	0.000	0.000	0.000
154	B	212	ILE	0	0.046	0.024	21.697	0.006	0.006	0.000	0.000	0.000	0.000
155	B	213	LEU	0	-0.054	-0.021	22.660	0.004	0.004	0.000	0.000	0.000	0.000
156	B	214	SER	0	-0.080	-0.058	26.087	0.004	0.004	0.000	0.000	0.000	0.000
157	B	215	SER	0	-0.038	-0.003	28.384	0.004	0.004	0.000	0.000	0.000	0.000
158	B	216	LYS	1	0.861	0.924	27.427	0.054	0.054	0.000	0.000	0.000	0.000
159	B	217	THR	0	0.001	-0.013	28.524	0.002	0.002	0.000	0.000	0.000	0.000
160	B	218	LEU	0	-0.030	-0.017	24.175	-0.004	-0.004	0.000	0.000	0.000	0.000
161	B	219	PRO	0	0.001	0.000	21.086	0.005	0.005	0.000	0.000	0.000	0.000
162	B	220	ASN	0	0.012	0.022	23.062	-0.003	-0.003	0.000	0.000	0.000	0.000
163	B	249	ASN	0	-0.003	0.002	29.676	0.001	0.001	0.000	0.000	0.000	0.000
164	B	250	LYS	1	0.945	0.963	30.220	0.005	0.005	0.000	0.000	0.000	0.000
165	B	251	VAL	0	0.004	0.004	29.867	-0.002	-0.002	0.000	0.000	0.000	0.000
166	B	252	TYR	0	0.009	0.007	27.592	0.005	0.005	0.000	0.000	0.000	0.000
167	B	253	GLN	0	-0.012	-0.006	31.283	-0.006	-0.006	0.000	0.000	0.000	0.000
168	B	254	THR	0	-0.030	-0.011	28.885	0.000	0.000	0.000	0.000	0.000	0.000
169	B	255	PRO	0	0.071	0.043	30.499	0.002	0.002	0.000	0.000	0.000	0.000
170	B	256	GLU	-1	-0.875	-0.952	31.925	-0.062	-0.062	0.000	0.000	0.000	0.000
171	B	257	SER	0	-0.049	-0.032	29.797	-0.005	-0.005	0.000	0.000	0.000	0.000
172	B	258	PHE	0	0.068	0.030	26.042	-0.009	-0.009	0.000	0.000	0.000	0.000
173	B	259	LYS	1	0.991	1.014	27.849	0.058	0.058	0.000	0.000	0.000	0.000
174	B	260	SER	0	-0.048	-0.048	30.051	-0.002	-0.002	0.000	0.000	0.000	0.000
175	B	261	GLU	-1	-0.863	-0.939	24.297	-0.135	-0.135	0.000	0.000	0.000	0.000
176	B	262	LEU	0	-0.029	0.004	25.130	-0.010	-0.010	0.000	0.000	0.000	0.000
177	B	263	ARG	1	0.904	0.947	26.193	0.084	0.084	0.000	0.000	0.000	0.000
178	B	264	ASP	-1	-0.879	-0.939	25.828	-0.148	-0.148	0.000	0.000	0.000	0.000
179	B	265	ILE	0	0.016	-0.007	20.381	-0.011	-0.011	0.000	0.000	0.000	0.000
180	B	266	ILE	0	-0.048	-0.018	23.167	-0.008	-0.008	0.000	0.000	0.000	0.000
181	B	267	THR	0	-0.025	-0.027	25.372	-0.004	-0.004	0.000	0.000	0.000	0.000
182	B	268	THR	0	0.017	0.033	21.597	-0.003	-0.003	0.000	0.000	0.000	0.000
183	B	269	LEU	0	-0.027	-0.022	18.899	-0.011	-0.011	0.000	0.000	0.000	0.000
184	B	270	TYR	0	-0.005	0.003	22.717	0.001	0.001	0.000	0.000	0.000	0.000
185	B	271	LYS	1	0.955	0.974	26.149	0.116	0.116	0.000	0.000	0.000	0.000
186	B	272	GLY	0	-0.034	0.005	22.692	0.001	0.001	0.000	0.000	0.000	0.000
187	B	273	PHE	0	-0.052	-0.061	19.937	-0.019	-0.019	0.000	0.000	0.000	0.000
188	B	274	THR	0	-0.043	-0.023	24.502	0.008	0.008	0.000	0.000	0.000	0.000
189	B	275	ASN	0	-0.082	-0.035	26.171	-0.001	-0.001	0.000	0.000	0.000	0.000
190	B	276	GLY	0	0.076	0.056	27.979	0.007	0.007	0.000	0.000	0.000	0.000
191	B	277	ALA	0	0.005	-0.015	29.438	-0.006	-0.006	0.000	0.000	0.000	0.000
192	B	278	GLU	-1	-0.917	-0.963	32.612	-0.071	-0.071	0.000	0.000	0.000	0.000
193	B	279	SER	0	0.014	0.008	36.218	-0.001	-0.001	0.000	0.000	0.000	0.000
194	B	280	ARG	1	0.964	0.989	34.825	0.071	0.071	0.000	0.000	0.000	0.000
195	B	281	SER	0	-0.052	-0.048	36.180	-0.001	-0.001	0.000	0.000	0.000	0.000
196	B	282	ASP	-1	-0.908	-0.930	36.408	-0.074	-0.074	0.000	0.000	0.000	0.000
197	B	283	ILE	0	-0.056	-0.010	31.212	-0.005	-0.005	0.000	0.000	0.000	0.000
198	B	284	SER	0	0.049	0.029	31.408	0.004	0.004	0.000	0.000	0.000	0.000
199	B	285	GLN	0	0.026	-0.015	32.188	-0.005	-0.005	0.000	0.000	0.000	0.000
200	B	286	SER	0	0.013	-0.002	29.934	0.001	0.001	0.000	0.000	0.000	0.000
201	B	287	THR	0	-0.042	-0.023	27.553	-0.007	-0.007	0.000	0.000	0.000	0.000
202	B	288	ILE	0	0.053	0.034	27.699	-0.004	-0.004	0.000	0.000	0.000	0.000
203	B	289	THR	0	-0.035	-0.014	27.911	0.002	0.002	0.000	0.000	0.000	0.000
204	B	290	LYS	1	0.980	0.991	22.937	0.143	0.143	0.000	0.000	0.000	0.000
205	B	291	PHE	0	0.018	0.013	23.568	-0.007	-0.007	0.000	0.000	0.000	0.000
206	B	292	ARG	1	0.858	0.910	24.627	0.067	0.067	0.000	0.000	0.000	0.000
207	B	293	GLU	-1	-0.936	-0.958	22.264	-0.121	-0.121	0.000	0.000	0.000	0.000
208	B	294	TYR	0	-0.036	-0.013	17.452	0.002	0.002	0.000	0.000	0.000	0.000
209	B	295	SER	0	-0.043	-0.027	21.240	0.004	0.004	0.000	0.000	0.000	0.000
210	B	296	VAL	0	0.017	0.018	23.620	0.010	0.010	0.000	0.000	0.000	0.000
211	B	297	ASP	-1	-0.827	-0.911	16.750	-0.155	-0.155	0.000	0.000	0.000	0.000
212	B	298	LYS	1	0.946	0.957	14.722	0.033	0.033	0.000	0.000	0.000	0.000
213	B	299	VAL	0	-0.068	-0.026	13.036	0.019	0.019	0.000	0.000	0.000	0.000
214	B	300	ALA	0	0.014	0.009	16.239	-0.006	-0.006	0.000	0.000	0.000	0.000
215	B	301	SER	0	0.005	-0.003	17.829	0.007	0.007	0.000	0.000	0.000	0.000
216	B	302	PRO	0	0.012	-0.003	18.824	0.004	0.004	0.000	0.000	0.000	0.000
217	B	303	VAL	0	0.012	0.013	16.893	0.005	0.005	0.000	0.000	0.000	0.000
218	B	304	ILE	0	-0.009	-0.005	20.283	0.002	0.002	0.000	0.000	0.000	0.000
219	B	305	GLN	0	-0.033	-0.011	23.128	0.009	0.009	0.000	0.000	0.000	0.000
220	B	306	LEU	0	-0.006	0.002	21.693	0.006	0.006	0.000	0.000	0.000	0.000
221	B	307	ILE	0	0.033	0.018	21.666	0.004	0.004	0.000	0.000	0.000	0.000
222	B	308	ILE	0	-0.019	-0.008	25.494	0.005	0.005	0.000	0.000	0.000	0.000
223	B	309	GLN	0	0.005	0.036	27.493	0.010	0.010	0.000	0.000	0.000	0.000
224	B	310	VAL	0	-0.033	-0.024	26.595	0.006	0.006	0.000	0.000	0.000	0.000
225	B	311	GLU	-1	-0.768	-0.881	29.297	-0.086	-0.086	0.000	0.000	0.000	0.000
226	B	312	GLY	0	-0.083	-0.048	30.515	0.002	0.002	0.000	0.000	0.000	0.000
227	B	313	ILE	0	-0.033	-0.008	30.725	0.004	0.004	0.000	0.000	0.000	0.000
228	B	314	PHE	0	-0.007	-0.015	29.216	0.002	0.002	0.000	0.000	0.000	0.000
229	B	315	ASP	-1	-0.759	-0.877	32.720	-0.075	-0.075	0.000	0.000	0.000	0.000
230	B	316	ARG	1	0.858	0.925	34.776	0.051	0.051	0.000	0.000	0.000	0.000
231	B	317	ASP	-1	-0.864	-0.938	37.009	-0.054	-0.054	0.000	0.000	0.000	0.000
232	B	318	ARG	1	0.796	0.912	33.504	0.057	0.057	0.000	0.000	0.000	0.000
233	B	319	SER	0	0.060	0.023	31.210	0.002	0.002	0.000	0.000	0.000	0.000
234	B	320	PHE	0	-0.005	-0.023	24.876	-0.002	-0.002	0.000	0.000	0.000	0.000
235	B	321	TRP	0	0.013	0.016	29.667	0.000	0.000	0.000	0.000	0.000	0.000
236	B	322	ARG	1	0.880	0.939	32.121	0.060	0.060	0.000	0.000	0.000	0.000
237	B	323	LEU	0	-0.017	0.008	27.133	0.001	0.001	0.000	0.000	0.000	0.000
238	B	324	VAL	0	-0.046	0.000	28.291	-0.001	-0.001	0.000	0.000	0.000	0.000
239	B	325	PHE	0	0.023	0.014	30.919	0.003	0.003	0.000	0.000	0.000	0.000
240	B	326	ASN	0	-0.039	-0.029	34.575	-0.002	-0.002	0.000	0.000	0.000	0.000
241	B	327	THR	0	-0.059	-0.061	37.807	0.001	0.001	0.000	0.000	0.000	0.000
242	B	328	ALA	0	0.052	0.046	40.924	0.001	0.001	0.000	0.000	0.000	0.000
243	B	329	ASP	-1	-0.939	-0.960	43.804	-0.033	-0.033	0.000	0.000	0.000	0.000
244	B	330	GLU	-1	-0.931	-0.964	44.999	-0.033	-0.033	0.000	0.000	0.000	0.000
245	B	331	LYS	1	0.882	0.937	42.489	0.025	0.025	0.000	0.000	0.000	0.000
246	B	332	ASP	-1	-0.836	-0.904	39.274	-0.049	-0.049	0.000	0.000	0.000	0.000
247	B	333	PRO	0	0.042	0.008	39.712	0.000	0.000	0.000	0.000	0.000	0.000
248	B	334	LYS	1	0.929	0.956	34.907	0.059	0.059	0.000	0.000	0.000	0.000
249	B	335	GLU	-1	-0.768	-0.815	35.138	-0.049	-0.049	0.000	0.000	0.000	0.000
250	B	336	GLU	-1	-0.848	-0.929	35.988	-0.030	-0.030	0.000	0.000	0.000	0.000
251	B	337	SER	0	-0.034	-0.019	35.043	0.002	0.002	0.000	0.000	0.000	0.000
252	B	338	PHE	0	0.015	0.002	28.335	0.001	0.001	0.000	0.000	0.000	0.000
253	B	339	LEU	0	0.009	-0.017	32.739	0.001	0.001	0.000	0.000	0.000	0.000
254	B	340	GLU	-1	-0.830	-0.912	34.861	-0.019	-0.019	0.000	0.000	0.000	0.000
255	B	341	TYR	0	0.012	0.028	25.812	0.002	0.002	0.000	0.000	0.000	0.000
256	B	342	LEU	0	-0.034	-0.014	28.950	0.002	0.002	0.000	0.000	0.000	0.000
257	B	343	LEU	0	-0.043	-0.033	31.404	0.003	0.003	0.000	0.000	0.000	0.000
258	B	344	SER	0	-0.047	-0.039	32.861	0.004	0.004	0.000	0.000	0.000	0.000
259	B	345	ASP	-1	-0.835	-0.895	26.409	-0.032	-0.032	0.000	0.000	0.000	0.000
260	B	346	PRO	0	0.014	0.002	25.727	-0.002	-0.002	0.000	0.000	0.000	0.000
261	B	347	VAL	0	0.006	0.007	21.972	0.000	0.000	0.000	0.000	0.000	0.000
262	B	348	GLY	0	0.034	0.002	25.090	-0.005	-0.005	0.000	0.000	0.000	0.000
263	B	349	SER	0	0.006	0.004	27.824	0.001	0.001	0.000	0.000	0.000	0.000
264	B	350	HIS	0	0.012	0.004	26.129	-0.003	-0.003	0.000	0.000	0.000	0.000
265	B	351	PHE	0	-0.025	-0.004	25.242	-0.002	-0.002	0.000	0.000	0.000	0.000
266	B	352	LEU	0	-0.032	-0.036	27.575	-0.001	-0.001	0.000	0.000	0.000	0.000
267	B	353	GLU	-1	-0.942	-0.980	30.607	-0.016	-0.016	0.000	0.000	0.000	0.000
268	B	354	ASN	0	-0.050	-0.014	27.594	-0.004	-0.004	0.000	0.000	0.000	0.000
269	B	355	VAL	0	0.014	0.011	28.979	-0.002	-0.002	0.000	0.000	0.000	0.000
270	B	356	ILE	0	-0.030	-0.019	31.134	-0.001	-0.001	0.000	0.000	0.000	0.000
271	B	357	GLY	0	0.013	0.006	33.786	0.001	0.001	0.000	0.000	0.000	0.000
272	B	358	SER	0	-0.080	-0.030	31.842	-0.002	-0.002	0.000	0.000	0.000	0.000
273	B	359	ALA	0	0.024	0.036	34.196	-0.004	-0.004	0.000	0.000	0.000	0.000
274	B	360	ARG	1	0.841	0.921	35.810	0.051	0.051	0.000	0.000	0.000	0.000
275	B	361	LEU	0	0.057	0.033	39.256	-0.001	-0.001	0.000	0.000	0.000	0.000
276	B	362	LYS	1	0.985	0.988	41.939	0.035	0.035	0.000	0.000	0.000	0.000
277	B	363	TYR	0	-0.022	-0.032	37.564	-0.001	-0.001	0.000	0.000	0.000	0.000
278	B	364	VAL	0	0.052	0.042	37.539	-0.001	-0.001	0.000	0.000	0.000	0.000
279	B	365	GLU	-1	-0.885	-0.974	39.875	-0.024	-0.024	0.000	0.000	0.000	0.000
280	B	366	ARG	1	0.744	0.851	38.848	0.043	0.043	0.000	0.000	0.000	0.000
281	B	367	LEU	0	0.020	0.015	36.009	0.001	0.001	0.000	0.000	0.000	0.000
282	B	368	TYR	0	0.036	0.025	40.377	0.002	0.002	0.000	0.000	0.000	0.000
283	B	369	ARG	1	0.936	0.963	42.580	0.029	0.029	0.000	0.000	0.000	0.000
284	B	370	LEU	0	-0.037	-0.006	42.354	0.001	0.001	0.000	0.000	0.000	0.000
285	B	371	TYR	0	0.005	-0.024	39.315	0.001	0.001	0.000	0.000	0.000	0.000
286	B	372	MET	0	-0.027	-0.001	37.483	0.002	0.002	0.000	0.000	0.000	0.000
287	B	373	LYS	1	0.941	0.976	42.652	0.020	0.020	0.000	0.000	0.000	0.000
288	B	374	ASP	-1	-0.952	-0.961	46.131	-0.017	-0.017	0.000	0.000	0.000	0.000
289	B	375	ARG	1	0.799	0.849	39.621	0.023	0.023	0.000	0.000	0.000	0.000
290	B	376	ILE	0	0.014	0.021	42.730	0.001	0.001	0.000	0.000	0.000	0.000
291	B	377	VAL	0	0.066	0.031	43.917	0.001	0.001	0.000	0.000	0.000	0.000
292	B	378	LYS	1	0.918	0.948	43.153	0.011	0.011	0.000	0.000	0.000	0.000
293	B	379	LEU	0	0.004	-0.001	38.728	0.001	0.001	0.000	0.000	0.000	0.000
294	B	380	ALA	0	0.032	0.019	39.406	0.001	0.001	0.000	0.000	0.000	0.000
295	B	381	LYS	1	0.900	0.952	40.703	0.003	0.003	0.000	0.000	0.000	0.000
296	B	382	ARG	1	0.846	0.943	36.250	0.016	0.016	0.000	0.000	0.000	0.000
297	B	383	ASP	-1	-0.796	-0.879	36.151	0.005	0.005	0.000	0.000	0.000	0.000
298	B	384	THR	0	-0.032	-0.022	30.985	-0.001	-0.001	0.000	0.000	0.000	0.000
299	B	385	THR	0	-0.031	-0.066	30.421	-0.002	-0.002	0.000	0.000	0.000	0.000
300	B	386	GLY	0	0.047	0.070	32.743	-0.001	-0.001	0.000	0.000	0.000	0.000
301	B	387	ALA	0	0.023	0.026	35.505	-0.001	-0.001	0.000	0.000	0.000	0.000
302	B	388	PHE	0	-0.011	-0.005	32.232	0.000	0.000	0.000	0.000	0.000	0.000
303	B	389	VAL	0	0.025	0.026	33.804	-0.002	-0.002	0.000	0.000	0.000	0.000
304	B	390	VAL	0	-0.021	-0.016	36.021	-0.001	-0.001	0.000	0.000	0.000	0.000
305	B	391	ARG	1	0.979	0.986	33.543	0.006	0.006	0.000	0.000	0.000	0.000
306	B	392	ALA	0	0.042	0.033	35.394	0.000	0.000	0.000	0.000	0.000	0.000
307	B	393	LEU	0	-0.050	-0.043	37.516	-0.001	-0.001	0.000	0.000	0.000	0.000
308	B	394	LEU	0	-0.041	-0.031	40.567	0.000	0.000	0.000	0.000	0.000	0.000
309	B	395	GLU	-1	-0.964	-0.965	37.766	-0.013	-0.013	0.000	0.000	0.000	0.000
310	B	396	HIS	0	-0.068	-0.018	36.610	-0.002	-0.002	0.000	0.000	0.000	0.000
311	B	397	LEU	0	-0.033	0.002	41.136	-0.002	-0.002	0.000	0.000	0.000	0.000
312	B	398	LYS	1	0.919	0.959	44.049	0.021	0.021	0.000	0.000	0.000	0.000
313	B	399	GLU	-1	-0.869	-0.945	47.473	-0.012	-0.012	0.000	0.000	0.000	0.000
314	B	400	LYS	1	0.925	0.947	50.540	0.015	0.015	0.000	0.000	0.000	0.000
315	B	401	ASP	-1	-0.864	-0.945	47.252	-0.018	-0.018	0.000	0.000	0.000	0.000
316	B	402	VAL	0	0.028	0.021	46.134	0.001	0.001	0.000	0.000	0.000	0.000
317	B	403	LYS	1	0.857	0.940	47.707	0.011	0.011	0.000	0.000	0.000	0.000
318	B	404	GLN	0	0.026	0.023	50.158	0.000	0.000	0.000	0.000	0.000	0.000
319	B	405	ILE	0	-0.006	0.006	44.552	0.001	0.001	0.000	0.000	0.000	0.000
320	B	406	LEU	0	-0.011	-0.009	47.762	0.001	0.001	0.000	0.000	0.000	0.000
321	B	407	ASP	-1	-0.818	-0.881	49.699	-0.007	-0.007	0.000	0.000	0.000	0.000
322	B	408	ALA	0	-0.071	-0.029	48.897	0.001	0.001	0.000	0.000	0.000	0.000
323	B	409	VAL	0	-0.005	-0.018	45.375	0.001	0.001	0.000	0.000	0.000	0.000
324	B	410	VAL	0	0.020	0.022	48.381	0.001	0.001	0.000	0.000	0.000	0.000
325	B	411	PRO	0	-0.026	-0.013	50.532	0.001	0.001	0.000	0.000	0.000	0.000
326	B	412	GLU	-1	-0.917	-0.970	47.833	0.000	0.000	0.000	0.000	0.000	0.000
327	B	413	LEU	0	-0.005	0.005	45.810	0.001	0.001	0.000	0.000	0.000	0.000
328	B	414	SER	0	-0.006	-0.012	46.752	0.001	0.001	0.000	0.000	0.000	0.000
329	B	415	MET	0	-0.029	-0.017	47.410	0.001	0.001	0.000	0.000	0.000	0.000
330	B	416	LEU	0	-0.020	-0.015	42.808	0.001	0.001	0.000	0.000	0.000	0.000
331	B	417	LEU	0	-0.053	-0.022	42.499	0.001	0.001	0.000	0.000	0.000	0.000
332	B	418	ASN	0	-0.070	-0.035	43.428	0.003	0.003	0.000	0.000	0.000	0.000
333	B	419	SER	0	-0.064	-0.049	38.433	0.002	0.002	0.000	0.000	0.000	0.000
334	B	420	ASN	0	0.036	0.017	37.100	0.003	0.003	0.000	0.000	0.000	0.000
335	B	421	MET	0	0.003	0.010	38.946	-0.001	-0.001	0.000	0.000	0.000	0.000
336	B	422	ASP	-1	-0.892	-0.941	35.816	0.012	0.012	0.000	0.000	0.000	0.000
337	B	423	PHE	0	-0.062	-0.038	38.762	-0.003	-0.003	0.000	0.000	0.000	0.000
338	B	424	GLY	0	0.025	0.001	40.619	-0.001	-0.001	0.000	0.000	0.000	0.000
339	B	425	THR	0	0.029	0.009	40.210	-0.001	-0.001	0.000	0.000	0.000	0.000
340	B	426	ALA	0	-0.009	0.005	39.973	-0.001	-0.001	0.000	0.000	0.000	0.000
341	B	427	ILE	0	0.019	0.009	41.881	-0.002	-0.002	0.000	0.000	0.000	0.000
342	B	428	ILE	0	-0.007	0.014	45.469	-0.001	-0.001	0.000	0.000	0.000	0.000
343	B	429	ASN	0	0.010	-0.003	41.496	0.000	0.000	0.000	0.000	0.000	0.000
344	B	430	ALA	0	-0.003	0.003	44.748	-0.001	-0.001	0.000	0.000	0.000	0.000
345	B	431	SER	0	-0.061	-0.061	46.273	-0.001	-0.001	0.000	0.000	0.000	0.000
346	B	432	ASN	0	0.014	-0.007	48.212	0.000	0.000	0.000	0.000	0.000	0.000
347	B	433	LYS	1	0.937	0.967	44.670	0.013	0.013	0.000	0.000	0.000	0.000
348	B	434	GLN	0	-0.042	-0.021	47.855	-0.001	-0.001	0.000	0.000	0.000	0.000
349	B	435	GLY	0	0.030	0.014	51.600	0.000	0.000	0.000	0.000	0.000	0.000
350	B	436	GLY	0	0.011	0.014	53.051	0.000	0.000	0.000	0.000	0.000	0.000
351	B	437	TYR	0	-0.060	-0.067	52.488	0.000	0.000	0.000	0.000	0.000	0.000
352	B	438	LEU	0	0.008	0.020	53.105	0.000	0.000	0.000	0.000	0.000	0.000
353	B	439	ARG	1	0.892	0.949	53.765	-0.001	-0.001	0.000	0.000	0.000	0.000
354	B	440	ASP	-1	-0.908	-0.957	54.843	0.002	0.002	0.000	0.000	0.000	0.000
355	B	441	ASP	-1	-0.877	-0.938	55.138	0.000	0.000	0.000	0.000	0.000	0.000
356	B	442	VAL	0	-0.026	-0.018	49.813	0.001	0.001	0.000	0.000	0.000	0.000
357	B	443	ILE	0	0.003	0.003	51.885	0.001	0.001	0.000	0.000	0.000	0.000
358	B	444	ALA	0	0.000	-0.001	53.998	0.001	0.001	0.000	0.000	0.000	0.000
359	B	445	GLN	0	0.000	0.007	50.927	0.002	0.002	0.000	0.000	0.000	0.000
360	B	446	LEU	0	0.028	0.004	47.371	0.001	0.001	0.000	0.000	0.000	0.000
361	B	447	ILE	0	-0.015	-0.003	50.793	0.001	0.001	0.000	0.000	0.000	0.000
362	B	448	GLN	0	-0.049	-0.009	53.330	0.001	0.001	0.000	0.000	0.000	0.000
363	B	449	LYS	1	0.908	0.971	45.672	-0.013	-0.013	0.000	0.000	0.000	0.000
364	B	450	TYR	0	-0.017	-0.030	44.625	0.002	0.002	0.000	0.000	0.000	0.000
365	B	451	TYR	0	-0.042	-0.038	50.526	0.001	0.001	0.000	0.000	0.000	0.000
366	B	452	PRO	0	0.028	0.026	53.442	-0.001	-0.001	0.000	0.000	0.000	0.000
367	B	453	GLU	-1	-0.955	-0.994	56.351	0.008	0.008	0.000	0.000	0.000	0.000
368	B	454	LYS	1	0.976	0.975	58.134	-0.008	-0.008	0.000	0.000	0.000	0.000
369	B	455	SER	0	-0.025	0.008	57.335	0.000	0.000	0.000	0.000	0.000	0.000
370	B	456	ASP	-1	-0.829	-0.918	59.759	0.012	0.012	0.000	0.000	0.000	0.000
371	B	457	ALA	0	-0.055	-0.040	55.461	0.000	0.000	0.000	0.000	0.000	0.000
372	B	458	LYS	1	0.868	0.963	54.813	-0.010	-0.010	0.000	0.000	0.000	0.000
373	B	459	ASN	0	0.044	0.002	52.189	0.001	0.001	0.000	0.000	0.000	0.000
374	B	460	ILE	0	0.024	0.019	49.195	0.001	0.001	0.000	0.000	0.000	0.000
375	B	461	LEU	0	0.025	0.005	48.278	0.000	0.000	0.000	0.000	0.000	0.000
376	B	462	GLU	-1	-0.867	-0.909	47.226	0.027	0.027	0.000	0.000	0.000	0.000
377	B	463	SER	0	-0.064	-0.033	46.845	0.001	0.001	0.000	0.000	0.000	0.000
378	B	464	CYS	0	-0.045	-0.026	44.362	-0.001	-0.001	0.000	0.000	0.000	0.000
379	B	465	LEU	0	-0.036	-0.014	42.989	0.000	0.000	0.000	0.000	0.000	0.000
380	B	466	LEU	0	-0.035	0.006	40.793	0.002	0.002	0.000	0.000	0.000	0.000
381	B	467	LEU	0	0.053	0.015	43.774	0.002	0.002	0.000	0.000	0.000	0.000
382	B	468	SER	0	-0.097	-0.029	45.522	0.003	0.003	0.000	0.000	0.000	0.000
383	B	469	ALA	0	-0.034	-0.003	42.518	0.001	0.001	0.000	0.000	0.000	0.000
384	B	470	SER	0	-0.020	-0.041	40.848	0.002	0.002	0.000	0.000	0.000	0.000
385	B	471	THR	0	-0.044	-0.026	37.349	0.000	0.000	0.000	0.000	0.000	0.000
386	B	472	LEU	0	-0.028	-0.002	40.615	0.001	0.001	0.000	0.000	0.000	0.000
387	B	473	GLY	0	0.007	0.007	44.012	-0.001	-0.001	0.000	0.000	0.000	0.000
388	B	474	ASN	0	0.006	-0.012	40.606	-0.002	-0.002	0.000	0.000	0.000	0.000
389	B	475	THR	0	0.013	-0.010	43.421	0.001	0.001	0.000	0.000	0.000	0.000
390	B	476	ARG	1	0.877	0.925	38.930	-0.057	-0.057	0.000	0.000	0.000	0.000
391	B	477	ASP	-1	-0.894	-0.925	37.967	0.067	0.067	0.000	0.000	0.000	0.000
392	B	478	ASP	-1	-0.943	-0.954	36.212	0.067	0.067	0.000	0.000	0.000	0.000
393	B	479	TRP	0	-0.060	-0.034	32.666	-0.003	-0.003	0.000	0.000	0.000	0.000
394	B	480	PRO	0	-0.007	-0.008	35.644	0.000	0.000	0.000	0.000	0.000	0.000
395	B	481	THR	0	0.036	0.026	33.422	0.003	0.003	0.000	0.000	0.000	0.000
396	B	482	ALA	0	0.013	-0.013	30.839	-0.003	-0.003	0.000	0.000	0.000	0.000
397	B	483	GLU	-1	-0.878	-0.939	32.894	0.030	0.030	0.000	0.000	0.000	0.000
398	B	484	GLU	-1	-0.721	-0.844	35.191	0.040	0.040	0.000	0.000	0.000	0.000
399	B	485	ARG	1	0.973	0.986	34.061	-0.032	-0.032	0.000	0.000	0.000	0.000
400	B	486	ARG	1	0.938	0.960	31.574	-0.034	-0.034	0.000	0.000	0.000	0.000
401	B	487	ARG	1	0.860	0.929	36.906	-0.029	-0.029	0.000	0.000	0.000	0.000
402	B	488	SER	0	0.002	-0.008	40.241	-0.002	-0.002	0.000	0.000	0.000	0.000
403	B	489	VAL	0	0.013	0.017	38.034	-0.002	-0.002	0.000	0.000	0.000	0.000
404	B	490	PHE	0	0.008	0.002	40.864	-0.002	-0.002	0.000	0.000	0.000	0.000
405	B	491	LEU	0	0.022	-0.013	42.371	-0.002	-0.002	0.000	0.000	0.000	0.000
406	B	492	GLU	-1	-0.924	-0.967	43.205	0.019	0.019	0.000	0.000	0.000	0.000
407	B	493	GLN	0	0.005	0.004	40.220	-0.002	-0.002	0.000	0.000	0.000	0.000
408	B	494	LEU	0	-0.001	-0.004	45.696	-0.002	-0.002	0.000	0.000	0.000	0.000
409	B	495	ILE	0	-0.076	-0.032	48.264	-0.001	-0.001	0.000	0.000	0.000	0.000
410	B	496	ASP	-1	-0.885	-0.920	46.909	0.009	0.009	0.000	0.000	0.000	0.000
411	B	497	TYR	0	-0.078	-0.016	49.219	-0.001	-0.001	0.000	0.000	0.000	0.000
412	B	498	ASP	-1	-0.794	-0.911	50.942	0.003	0.003	0.000	0.000	0.000	0.000
413	B	499	ASP	-1	-0.778	-0.876	54.314	0.007	0.007	0.000	0.000	0.000	0.000
414	B	500	LYS	1	0.887	0.931	56.744	-0.004	-0.004	0.000	0.000	0.000	0.000
415	B	501	PHE	0	-0.004	-0.007	51.718	0.001	0.001	0.000	0.000	0.000	0.000
416	B	502	LEU	0	0.029	0.024	53.599	0.001	0.001	0.000	0.000	0.000	0.000
417	B	503	ASN	0	-0.024	-0.031	54.641	0.001	0.001	0.000	0.000	0.000	0.000
418	B	504	ILE	0	0.008	0.022	53.533	0.001	0.001	0.000	0.000	0.000	0.000
419	B	505	THR	0	-0.005	-0.003	50.903	0.001	0.001	0.000	0.000	0.000	0.000
420	B	506	ILE	0	0.057	0.027	53.400	0.001	0.001	0.000	0.000	0.000	0.000
421	B	507	ASP	-1	-0.873	-0.950	56.100	0.012	0.012	0.000	0.000	0.000	0.000
422	B	508	SER	0	-0.077	-0.037	53.187	0.001	0.001	0.000	0.000	0.000	0.000
423	B	509	MET	0	-0.013	-0.015	50.571	0.001	0.001	0.000	0.000	0.000	0.000
424	B	510	LEU	0	-0.050	-0.019	54.660	0.001	0.001	0.000	0.000	0.000	0.000
425	B	511	ALA	0	-0.030	-0.003	56.851	0.000	0.000	0.000	0.000	0.000	0.000
426	B	512	LEU	0	-0.065	-0.017	51.222	0.001	0.001	0.000	0.000	0.000	0.000
427	B	513	PRO	0	0.057	0.029	54.488	-0.001	-0.001	0.000	0.000	0.000	0.000
428	B	514	GLU	-1	-0.847	-0.946	55.437	0.019	0.019	0.000	0.000	0.000	0.000
429	B	515	GLU	-1	-0.968	-0.983	53.712	0.028	0.028	0.000	0.000	0.000	0.000
430	B	516	ARG	1	0.899	0.956	46.551	-0.030	-0.030	0.000	0.000	0.000	0.000
431	B	517	LEU	0	0.038	0.011	50.693	0.001	0.001	0.000	0.000	0.000	0.000
432	B	518	ILE	0	-0.021	-0.016	51.470	0.000	0.000	0.000	0.000	0.000	0.000
433	B	519	GLN	0	0.039	0.011	47.926	0.001	0.001	0.000	0.000	0.000	0.000
434	B	520	MET	0	-0.014	0.002	46.604	0.001	0.001	0.000	0.000	0.000	0.000
435	B	521	CYS	0	-0.038	-0.008	46.602	0.000	0.000	0.000	0.000	0.000	0.000
436	B	522	TYR	0	-0.051	-0.037	46.443	0.000	0.000	0.000	0.000	0.000	0.000
437	B	523	HIS	0	0.029	0.029	39.975	0.001	0.001	0.000	0.000	0.000	0.000
438	B	524	GLY	0	0.043	0.002	39.553	-0.002	-0.002	0.000	0.000	0.000	0.000
439	B	525	VAL	0	-0.040	-0.012	37.346	-0.001	-0.001	0.000	0.000	0.000	0.000
440	B	526	PHE	0	0.048	-0.012	40.376	-0.003	-0.003	0.000	0.000	0.000	0.000
441	B	527	SER	0	-0.039	-0.003	43.536	-0.003	-0.003	0.000	0.000	0.000	0.000
442	B	528	HIS	0	0.024	0.008	40.924	-0.002	-0.002	0.000	0.000	0.000	0.000
443	B	529	VAL	0	0.021	0.013	44.356	-0.002	-0.002	0.000	0.000	0.000	0.000
444	B	530	VAL	0	-0.029	-0.027	46.724	-0.002	-0.002	0.000	0.000	0.000	0.000
445	B	531	GLU	-1	-0.908	-0.966	46.611	0.019	0.019	0.000	0.000	0.000	0.000
446	B	532	HIS	0	-0.017	-0.010	46.865	0.000	0.000	0.000	0.000	0.000	0.000
447	B	533	VAL	0	0.014	0.009	49.377	-0.002	-0.002	0.000	0.000	0.000	0.000
448	B	534	LEU	0	-0.061	-0.018	52.604	-0.001	-0.001	0.000	0.000	0.000	0.000
449	B	535	GLN	0	-0.006	-0.007	51.450	-0.001	-0.001	0.000	0.000	0.000	0.000
450	B	536	THR	0	0.035	-0.005	55.809	0.000	0.000	0.000	0.000	0.000	0.000
451	B	537	THR	0	-0.063	-0.031	59.402	0.000	0.000	0.000	0.000	0.000	0.000
452	B	538	ARG	1	0.822	0.884	52.902	-0.008	-0.008	0.000	0.000	0.000	0.000
453	B	539	VAL	0	0.013	0.031	57.546	0.000	0.000	0.000	0.000	0.000	0.000
454	B	540	ASP	-1	-0.858	-0.935	60.456	0.010	0.010	0.000	0.000	0.000	0.000
455	B	541	ILE	0	0.004	-0.018	63.694	0.001	0.001	0.000	0.000	0.000	0.000
456	B	542	ILE	0	0.002	-0.003	65.710	0.001	0.001	0.000	0.000	0.000	0.000
457	B	543	LYS	1	0.963	0.981	60.084	-0.010	-0.010	0.000	0.000	0.000	0.000
458	B	544	ARG	1	0.863	0.949	60.657	-0.009	-0.009	0.000	0.000	0.000	0.000
459	B	545	LYS	1	0.928	0.975	61.784	-0.011	-0.011	0.000	0.000	0.000	0.000
460	B	546	MET	0	-0.017	-0.024	62.457	0.000	0.000	0.000	0.000	0.000	0.000
461	B	547	LEU	0	0.070	0.048	56.510	0.001	0.001	0.000	0.000	0.000	0.000
462	B	548	LEU	0	-0.007	-0.001	59.184	0.001	0.001	0.000	0.000	0.000	0.000
463	B	549	ASN	0	-0.021	-0.001	61.114	0.000	0.000	0.000	0.000	0.000	0.000
464	B	550	ILE	0	-0.002	0.018	56.832	0.001	0.001	0.000	0.000	0.000	0.000
465	B	551	LEU	0	0.043	0.011	54.214	0.001	0.001	0.000	0.000	0.000	0.000
466	B	552	SER	0	-0.037	-0.042	57.584	0.001	0.001	0.000	0.000	0.000	0.000
467	B	553	LYS	1	0.827	0.933	59.555	-0.019	-0.019	0.000	0.000	0.000	0.000
468	B	554	GLU	-1	-0.816	-0.895	54.855	0.027	0.027	0.000	0.000	0.000	0.000
469	B	555	SER	0	-0.043	-0.034	55.848	0.001	0.001	0.000	0.000	0.000	0.000
470	B	556	VAL	0	0.038	0.011	56.138	0.000	0.000	0.000	0.000	0.000	0.000
471	B	557	ASN	0	-0.012	-0.010	53.075	0.001	0.001	0.000	0.000	0.000	0.000
472	B	558	LEU	0	0.005	-0.001	51.443	0.001	0.001	0.000	0.000	0.000	0.000
473	B	559	ALA	0	-0.033	-0.019	51.318	0.001	0.001	0.000	0.000	0.000	0.000
474	B	560	CYS	0	-0.084	-0.041	50.925	0.000	0.000	0.000	0.000	0.000	0.000
475	B	561	ASN	0	0.035	0.035	46.094	0.002	0.002	0.000	0.000	0.000	0.000
476	B	562	VAL	0	0.036	0.000	41.604	-0.002	-0.002	0.000	0.000	0.000	0.000
477	B	563	TYR	0	0.019	0.024	39.787	-0.001	-0.001	0.000	0.000	0.000	0.000
478	B	564	GLY	0	0.045	0.024	45.600	-0.002	-0.002	0.000	0.000	0.000	0.000
479	B	565	SER	0	-0.038	-0.013	47.515	-0.002	-0.002	0.000	0.000	0.000	0.000
480	B	566	HIS	0	0.057	0.028	44.326	-0.003	-0.003	0.000	0.000	0.000	0.000
481	B	567	ILE	0	-0.004	0.006	48.850	-0.002	-0.002	0.000	0.000	0.000	0.000
482	B	568	MET	0	-0.044	-0.030	51.356	-0.002	-0.002	0.000	0.000	0.000	0.000
483	B	569	ASP	-1	-0.825	-0.914	50.862	0.019	0.019	0.000	0.000	0.000	0.000
484	B	570	LYS	1	0.933	0.973	49.407	-0.017	-0.017	0.000	0.000	0.000	0.000
485	B	571	LEU	0	-0.012	-0.005	54.145	-0.001	-0.001	0.000	0.000	0.000	0.000
486	B	572	TRP	0	-0.018	-0.012	57.180	-0.001	-0.001	0.000	0.000	0.000	0.000
487	B	573	GLU	-1	-0.871	-0.953	57.318	0.010	0.010	0.000	0.000	0.000	0.000
488	B	574	PHE	0	0.000	0.030	57.608	-0.001	-0.001	0.000	0.000	0.000	0.000
489	B	575	THR	0	-0.014	-0.021	59.631	-0.001	-0.001	0.000	0.000	0.000	0.000
490	B	576	ALA	0	0.008	0.005	62.592	0.000	0.000	0.000	0.000	0.000	0.000
491	B	577	LYS	1	0.869	0.940	64.675	-0.007	-0.007	0.000	0.000	0.000	0.000
492	B	578	LEU	0	-0.016	-0.007	64.400	0.000	0.000	0.000	0.000	0.000	0.000
493	B	579	THR	0	0.052	0.028	66.895	0.001	0.001	0.000	0.000	0.000	0.000
494	B	580	LEU	0	-0.013	0.001	68.482	0.000	0.000	0.000	0.000	0.000	0.000
495	B	581	TYR	0	-0.047	-0.044	64.010	0.000	0.000	0.000	0.000	0.000	0.000
496	B	582	LYS	1	0.905	0.982	62.793	-0.011	-0.011	0.000	0.000	0.000	0.000
497	B	583	GLU	-1	-0.941	-0.980	64.913	0.012	0.012	0.000	0.000	0.000	0.000
498	B	584	ARG	1	0.922	0.968	65.272	-0.014	-0.014	0.000	0.000	0.000	0.000
499	B	585	ILE	0	0.068	0.038	59.931	0.001	0.001	0.000	0.000	0.000	0.000
500	B	586	ALA	0	0.016	0.005	62.233	0.001	0.001	0.000	0.000	0.000	0.000
501	B	587	ARG	1	0.893	0.957	63.503	-0.015	-0.015	0.000	0.000	0.000	0.000
502	B	588	ALA	0	0.013	0.003	62.044	0.000	0.000	0.000	0.000	0.000	0.000
503	B	589	LEU	0	0.002	-0.004	57.643	0.001	0.001	0.000	0.000	0.000	0.000
504	B	590	VAL	0	0.012	0.007	60.770	0.001	0.001	0.000	0.000	0.000	0.000
505	B	591	LEU	0	-0.042	0.033	63.376	0.000	0.000	0.000	0.000	0.000	0.000
506	B	592	GLU	-1	-0.882	-0.929	59.147	0.024	0.024	0.000	0.000	0.000	0.000
507	B	593	THR	0	-0.037	-0.092	59.299	0.001	0.001	0.000	0.000	0.000	0.000
508	B	594	GLU	-1	-1.013	-1.012	58.384	0.026	0.026	0.000	0.000	0.000	0.000
509	B	595	LYS	1	1.008	1.025	54.212	-0.028	-0.028	0.000	0.000	0.000	0.000
510	B	596	VAL	0	-0.017	-0.001	54.573	0.001	0.001	0.000	0.000	0.000	0.000
511	B	597	LYS	1	0.888	0.924	54.187	-0.019	-0.019	0.000	0.000	0.000	0.000
512	B	598	ASN	0	-0.071	-0.033	52.823	0.001	0.001	0.000	0.000	0.000	0.000
513	B	599	SER	0	0.133	0.082	50.082	0.002	0.002	0.000	0.000	0.000	0.000
514	B	600	ILE	0	-0.026	-0.026	44.674	-0.002	-0.002	0.000	0.000	0.000	0.000
515	B	601	TYR	0	0.046	0.023	42.829	-0.001	-0.001	0.000	0.000	0.000	0.000
516	B	602	GLY	0	0.094	0.053	48.865	-0.002	-0.002	0.000	0.000	0.000	0.000
517	B	603	ARG	1	0.907	0.951	49.512	-0.030	-0.030	0.000	0.000	0.000	0.000
518	B	604	GLN	0	0.012	0.012	48.621	-0.001	-0.001	0.000	0.000	0.000	0.000
519	B	605	VAL	0	0.107	0.070	52.016	-0.001	-0.001	0.000	0.000	0.000	0.000
520	B	606	TRP	0	-0.066	-0.046	54.141	-0.001	-0.001	0.000	0.000	0.000	0.000
521	B	607	LYS	1	0.846	0.914	51.411	-0.022	-0.022	0.000	0.000	0.000	0.000
522	B	608	ASN	0	0.003	-0.003	51.778	-0.002	-0.002	0.000	0.000	0.000	0.000
523	B	609	TRP	0	0.001	0.004	56.209	-0.001	-0.001	0.000	0.000	0.000	0.000
524	B	610	LYS	1	0.845	0.929	58.407	-0.014	-0.014	0.000	0.000	0.000	0.000
525	B	611	LEU	0	0.055	0.021	59.764	-0.001	-0.001	0.000	0.000	0.000	0.000
526	B	612	GLU	-1	-0.858	-0.927	61.426	0.016	0.016	0.000	0.000	0.000	0.000
527	B	613	LEU	0	-0.007	-0.012	63.433	0.000	0.000	0.000	0.000	0.000	0.000
528	B	614	TYR	0	-0.016	-0.006	65.096	0.000	0.000	0.000	0.000	0.000	0.000
529	B	615	VAL	0	-0.016	0.004	65.191	0.000	0.000	0.000	0.000	0.000	0.000
530	B	616	ARG	1	0.905	0.950	65.198	-0.015	-0.015	0.000	0.000	0.000	0.000
531	B	617	LYS	1	0.904	0.956	69.217	-0.010	-0.010	0.000	0.000	0.000	0.000
532	B	618	MET	0	0.093	0.057	70.335	0.000	0.000	0.000	0.000	0.000	0.000
533	B	619	TRP	0	0.015	-0.003	71.242	0.000	0.000	0.000	0.000	0.000	0.000
534	B	620	ASP	-1	-0.862	-0.936	69.363	0.009	0.009	0.000	0.000	0.000	0.000
535	B	621	TRP	0	-0.039	-0.016	63.529	0.000	0.000	0.000	0.000	0.000	0.000
536	B	622	LYS	1	0.924	0.948	67.850	-0.011	-0.011	0.000	0.000	0.000	0.000
537	B	623	LYS	1	0.930	0.970	70.184	-0.007	-0.007	0.000	0.000	0.000	0.000
538	B	624	LEU	0	0.037	0.021	63.807	0.000	0.000	0.000	0.000	0.000	0.000
539	B	625	ILE	0	-0.010	0.007	66.120	0.000	0.000	0.000	0.000	0.000	0.000
540	B	626	LYS	1	0.911	0.948	67.294	-0.008	-0.008	0.000	0.000	0.000	0.000
541	B	627	GLU	-1	-0.906	-0.959	67.240	0.007	0.007	0.000	0.000	0.000	0.000
542	B	628	GLN	0	0.039	0.031	61.126	0.000	0.000	0.000	0.000	0.000	0.000
543	B	629	GLU	-1	-0.913	-0.976	65.217	0.009	0.009	0.000	0.000	0.000	0.000
544	B	630	PHE	0	-0.080	-0.040	67.342	0.000	0.000	0.000	0.000	0.000	0.000
545	B	631	GLU	-1	-0.944	-0.962	61.645	0.006	0.006	0.000	0.000	0.000	0.000
546	B	632	ILE	0	-0.019	0.000	60.861	0.000	0.000	0.000	0.000	0.000	0.000
547	B	633	PHE	0	-0.071	-0.035	63.866	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:48:GLY)