FMO DATABASE

FMODB ID: 5JK2Z

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

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	547
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-11103854.30043
FMO2-HF: Nuclear repulsion	10881377.357452
FMO2-HF: Total energy	-222476.942977
FMO2-MP2: Total energy	-223127.934254

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.
-4.722	-2.335	4.23	-3.137	-3.478	-0.025

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 : -0.014

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	50	GLU	-1	-0.844	-0.927	2.317	-5.696	-3.848	4.228	-3.020	-3.056	-0.025
4	B	51	ALA	0	-0.011	-0.011	4.918	1.118	1.210	-0.001	-0.009	-0.081	0.000
5	B	52	SER	0	-0.045	-0.008	5.434	-0.186	-0.186	0.000	0.000	0.000	0.000
6	B	53	PHE	0	0.045	0.011	5.032	-0.001	-0.001	0.000	0.000	0.000	0.000
7	B	54	GLY	0	-0.012	0.009	8.859	0.000	0.000	0.000	0.000	0.000	0.000
8	B	55	VAL	0	-0.006	-0.017	10.053	0.122	0.122	0.000	0.000	0.000	0.000
9	B	56	LEU	0	-0.007	0.004	12.617	-0.063	-0.063	0.000	0.000	0.000	0.000
10	B	57	ASP	-1	-0.831	-0.899	15.953	0.223	0.223	0.000	0.000	0.000	0.000
11	B	58	ARG	1	0.860	0.894	19.017	-0.167	-0.167	0.000	0.000	0.000	0.000
12	B	59	GLU	-1	-0.837	-0.913	21.389	0.152	0.152	0.000	0.000	0.000	0.000
13	B	60	GLU	-1	-0.769	-0.888	18.374	0.154	0.154	0.000	0.000	0.000	0.000
14	B	61	LEU	0	-0.052	-0.035	16.071	0.000	0.000	0.000	0.000	0.000	0.000
15	B	62	GLU	-1	-0.831	-0.900	19.951	0.166	0.166	0.000	0.000	0.000	0.000
16	B	63	TYR	0	0.020	0.021	23.288	-0.011	-0.011	0.000	0.000	0.000	0.000
17	B	64	PHE	0	0.042	0.005	20.145	-0.007	-0.007	0.000	0.000	0.000	0.000
18	B	65	LYS	1	0.792	0.883	21.349	-0.187	-0.187	0.000	0.000	0.000	0.000
19	B	66	GLN	0	-0.021	0.001	22.676	-0.011	-0.011	0.000	0.000	0.000	0.000
20	B	67	ALA	0	0.043	0.019	24.212	-0.009	-0.009	0.000	0.000	0.000	0.000
21	B	68	GLU	-1	-0.859	-0.943	20.791	0.142	0.142	0.000	0.000	0.000	0.000
22	B	69	SER	0	-0.043	-0.011	24.654	-0.007	-0.007	0.000	0.000	0.000	0.000
23	B	70	THR	0	-0.010	-0.032	27.391	-0.008	-0.008	0.000	0.000	0.000	0.000
24	B	71	LEU	0	-0.025	0.004	25.577	-0.007	-0.007	0.000	0.000	0.000	0.000
25	B	72	GLN	0	-0.116	-0.070	24.312	-0.006	-0.006	0.000	0.000	0.000	0.000
26	B	73	LEU	0	-0.045	-0.022	28.776	-0.003	-0.003	0.000	0.000	0.000	0.000
27	B	74	ASP	-1	-0.824	-0.900	30.901	0.049	0.049	0.000	0.000	0.000	0.000
28	B	75	ALA	0	-0.029	-0.003	33.371	-0.004	-0.004	0.000	0.000	0.000	0.000
29	B	76	PHE	0	-0.015	-0.008	31.294	-0.001	-0.001	0.000	0.000	0.000	0.000
30	B	77	GLU	-1	-0.948	-0.974	36.996	0.032	0.032	0.000	0.000	0.000	0.000
31	B	78	ALA	0	-0.036	-0.020	38.952	-0.003	-0.003	0.000	0.000	0.000	0.000
32	B	79	PRO	0	-0.025	-0.011	36.767	0.002	0.002	0.000	0.000	0.000	0.000
33	B	80	GLU	-1	-0.869	-0.956	35.729	0.018	0.018	0.000	0.000	0.000	0.000
34	B	81	GLU	-1	-0.867	-0.922	36.062	0.035	0.035	0.000	0.000	0.000	0.000
35	B	82	LYS	1	0.811	0.905	30.462	-0.039	-0.039	0.000	0.000	0.000	0.000
36	B	83	PHE	0	-0.029	-0.017	30.886	0.003	0.003	0.000	0.000	0.000	0.000
37	B	84	GLN	0	-0.019	-0.024	31.301	0.002	0.002	0.000	0.000	0.000	0.000
38	B	85	PHE	0	0.006	0.011	28.405	0.001	0.001	0.000	0.000	0.000	0.000
39	B	86	VAL	0	0.022	0.011	26.061	0.005	0.005	0.000	0.000	0.000	0.000
40	B	87	THR	0	-0.020	-0.008	26.857	0.000	0.000	0.000	0.000	0.000	0.000
41	B	88	SER	0	0.019	0.012	28.130	-0.001	-0.001	0.000	0.000	0.000	0.000
42	B	89	ILE	0	-0.056	-0.020	22.976	0.006	0.006	0.000	0.000	0.000	0.000
43	B	90	ILE	0	-0.043	-0.044	23.198	0.003	0.003	0.000	0.000	0.000	0.000
44	B	91	GLU	-1	-0.948	-0.965	23.794	0.014	0.014	0.000	0.000	0.000	0.000
45	B	92	GLU	-1	-0.921	-0.942	24.129	0.077	0.077	0.000	0.000	0.000	0.000
46	B	93	ALA	0	-0.036	-0.028	19.979	0.011	0.011	0.000	0.000	0.000	0.000
47	B	94	LYS	1	0.868	0.942	19.908	0.017	0.017	0.000	0.000	0.000	0.000
48	B	95	GLY	0	-0.045	-0.023	20.011	0.008	0.008	0.000	0.000	0.000	0.000
49	B	96	LYS	1	0.809	0.911	16.851	-0.092	-0.092	0.000	0.000	0.000	0.000
50	B	97	GLU	-1	-0.788	-0.905	16.014	0.019	0.019	0.000	0.000	0.000	0.000
51	B	98	LEU	0	-0.014	-0.017	11.151	0.011	0.011	0.000	0.000	0.000	0.000
52	B	99	LYS	1	0.825	0.920	10.846	-0.148	-0.148	0.000	0.000	0.000	0.000
53	B	100	LEU	0	0.004	0.013	12.327	0.077	0.077	0.000	0.000	0.000	0.000
54	B	101	VAL	0	-0.006	0.019	10.840	0.027	0.027	0.000	0.000	0.000	0.000
55	B	102	THR	0	-0.049	-0.044	7.293	0.052	0.052	0.000	0.000	0.000	0.000
56	B	103	SER	0	0.041	0.032	8.551	0.274	0.274	0.000	0.000	0.000	0.000
57	B	104	GLN	0	0.024	0.023	11.290	-0.049	-0.049	0.000	0.000	0.000	0.000
58	B	105	ILE	0	-0.043	-0.024	12.866	-0.049	-0.049	0.000	0.000	0.000	0.000
59	B	106	THR	0	0.037	0.000	14.942	-0.023	-0.023	0.000	0.000	0.000	0.000
60	B	107	SER	0	-0.030	-0.008	12.317	-0.041	-0.041	0.000	0.000	0.000	0.000
61	B	108	LYS	1	0.959	0.974	14.468	-0.220	-0.220	0.000	0.000	0.000	0.000
62	B	109	LEU	0	0.063	0.039	17.583	-0.025	-0.025	0.000	0.000	0.000	0.000
63	B	110	MET	0	0.006	-0.002	15.688	-0.021	-0.021	0.000	0.000	0.000	0.000
64	B	111	GLU	-1	-0.899	-0.947	17.425	0.064	0.064	0.000	0.000	0.000	0.000
65	B	112	ARG	1	0.845	0.926	19.140	-0.080	-0.080	0.000	0.000	0.000	0.000
66	B	113	VAL	0	0.028	0.010	21.109	-0.011	-0.011	0.000	0.000	0.000	0.000
67	B	114	ILE	0	-0.037	-0.016	18.657	-0.012	-0.012	0.000	0.000	0.000	0.000
68	B	115	LEU	0	-0.042	-0.024	21.925	-0.011	-0.011	0.000	0.000	0.000	0.000
69	B	116	GLU	-1	-0.844	-0.899	24.695	0.039	0.039	0.000	0.000	0.000	0.000
70	B	117	CYS	0	-0.040	0.008	25.164	-0.001	-0.001	0.000	0.000	0.000	0.000
71	B	118	ASP	-1	-0.784	-0.878	27.346	-0.012	-0.012	0.000	0.000	0.000	0.000
72	B	119	GLU	-1	-0.785	-0.878	27.627	-0.022	-0.022	0.000	0.000	0.000	0.000
73	B	120	THR	0	-0.056	-0.038	28.289	-0.008	-0.008	0.000	0.000	0.000	0.000
74	B	121	GLN	0	0.058	-0.003	25.834	-0.004	-0.004	0.000	0.000	0.000	0.000
75	B	122	LEU	0	-0.022	0.012	22.428	-0.003	-0.003	0.000	0.000	0.000	0.000
76	B	123	LYS	1	0.824	0.888	22.966	0.040	0.040	0.000	0.000	0.000	0.000
77	B	124	ASP	-1	-0.871	-0.921	23.756	-0.039	-0.039	0.000	0.000	0.000	0.000
78	B	125	ILE	0	0.024	0.014	18.549	-0.008	-0.008	0.000	0.000	0.000	0.000
79	B	126	PHE	0	0.023	0.021	18.788	-0.015	-0.015	0.000	0.000	0.000	0.000
80	B	127	GLN	0	-0.024	-0.012	18.816	-0.025	-0.025	0.000	0.000	0.000	0.000
81	B	128	SER	0	-0.058	-0.035	18.118	-0.013	-0.013	0.000	0.000	0.000	0.000
82	B	129	PHE	0	-0.003	-0.019	14.358	-0.005	-0.005	0.000	0.000	0.000	0.000
83	B	130	ASN	0	0.009	-0.004	14.807	-0.051	-0.051	0.000	0.000	0.000	0.000
84	B	131	GLY	0	-0.052	-0.016	15.599	0.008	0.008	0.000	0.000	0.000	0.000
85	B	132	VAL	0	-0.017	-0.012	10.420	-0.083	-0.083	0.000	0.000	0.000	0.000
86	B	133	PHE	0	0.061	0.031	10.368	-0.068	-0.068	0.000	0.000	0.000	0.000
87	B	134	PHE	0	-0.006	-0.015	8.159	-0.007	-0.007	0.000	0.000	0.000	0.000
88	B	135	GLY	0	0.050	0.021	6.570	-0.121	-0.121	0.000	0.000	0.000	0.000
89	B	136	LEU	0	0.020	0.005	5.914	-0.061	-0.061	0.000	0.000	0.000	0.000
90	B	137	SER	0	0.019	-0.001	7.956	0.127	0.127	0.000	0.000	0.000	0.000
91	B	138	CYS	0	-0.116	-0.045	4.662	0.136	0.150	-0.001	-0.008	-0.004	0.000
92	B	139	HIS	0	0.060	0.044	3.615	-0.318	0.129	0.005	-0.095	-0.357	0.000
93	B	140	LYS	1	0.890	0.950	4.823	-0.810	-0.810	0.000	0.000	0.000	0.000
94	B	141	TYR	0	-0.025	-0.042	6.945	-0.061	-0.061	0.000	0.000	0.000	0.000
95	B	142	ALA	0	0.082	0.039	7.950	-0.080	-0.080	0.000	0.000	0.000	0.000
96	B	143	SER	0	-0.082	-0.033	8.720	-0.049	-0.049	0.000	0.000	0.000	0.000
97	B	144	HIS	0	0.031	0.007	10.365	-0.038	-0.038	0.000	0.000	0.000	0.000
98	B	145	VAL	0	0.022	0.022	12.656	-0.013	-0.013	0.000	0.000	0.000	0.000
99	B	146	LEU	0	-0.010	-0.011	11.413	-0.020	-0.020	0.000	0.000	0.000	0.000
100	B	147	GLU	-1	-0.935	-0.961	14.569	-0.072	-0.072	0.000	0.000	0.000	0.000
101	B	148	THR	0	-0.022	-0.015	16.704	-0.009	-0.009	0.000	0.000	0.000	0.000
102	B	149	LEU	0	-0.008	-0.004	16.723	-0.006	-0.006	0.000	0.000	0.000	0.000
103	B	150	PHE	0	-0.004	-0.007	15.987	-0.008	-0.008	0.000	0.000	0.000	0.000
104	B	151	VAL	0	0.011	0.011	20.171	-0.003	-0.003	0.000	0.000	0.000	0.000
105	B	152	ARG	1	0.844	0.900	22.713	0.006	0.006	0.000	0.000	0.000	0.000
106	B	153	SER	0	-0.020	-0.030	21.806	-0.002	-0.002	0.000	0.000	0.000	0.000
107	B	154	ALA	0	-0.019	-0.002	24.327	-0.001	-0.001	0.000	0.000	0.000	0.000
108	B	155	ALA	0	-0.013	-0.014	26.063	0.001	0.001	0.000	0.000	0.000	0.000
109	B	156	LEU	0	-0.013	-0.008	27.049	0.001	0.001	0.000	0.000	0.000	0.000
110	B	157	VAL	0	-0.003	-0.016	26.821	0.000	0.000	0.000	0.000	0.000	0.000
111	B	158	GLU	-1	-0.785	-0.885	29.626	-0.033	-0.033	0.000	0.000	0.000	0.000
112	B	159	ARG	1	0.813	0.881	32.468	0.021	0.021	0.000	0.000	0.000	0.000
113	B	160	GLU	-1	-0.765	-0.889	30.965	-0.051	-0.051	0.000	0.000	0.000	0.000
114	B	161	LEU	0	-0.040	-0.015	33.607	-0.001	-0.001	0.000	0.000	0.000	0.000
115	B	162	LEU	0	-0.064	-0.035	35.712	0.001	0.001	0.000	0.000	0.000	0.000
116	B	163	THR	0	-0.080	-0.044	37.722	0.004	0.004	0.000	0.000	0.000	0.000
117	B	164	PRO	0	-0.018	0.022	37.794	0.001	0.001	0.000	0.000	0.000	0.000
118	B	176	VAL	0	0.006	-0.006	27.318	0.002	0.002	0.000	0.000	0.000	0.000
119	B	177	THR	0	0.021	0.013	29.408	0.000	0.000	0.000	0.000	0.000	0.000
120	B	178	MET	0	0.057	0.024	23.207	-0.004	-0.004	0.000	0.000	0.000	0.000
121	B	179	GLU	-1	-0.854	-0.899	26.173	-0.083	-0.083	0.000	0.000	0.000	0.000
122	B	180	ASN	0	-0.035	-0.036	26.892	-0.013	-0.013	0.000	0.000	0.000	0.000
123	B	181	MET	0	-0.021	0.000	23.368	-0.010	-0.010	0.000	0.000	0.000	0.000
124	B	182	PHE	0	0.012	0.004	21.168	-0.018	-0.018	0.000	0.000	0.000	0.000
125	B	183	LEU	0	0.010	-0.001	21.957	-0.018	-0.018	0.000	0.000	0.000	0.000
126	B	184	PHE	0	-0.044	0.000	19.304	-0.013	-0.013	0.000	0.000	0.000	0.000
127	B	185	MET	0	0.040	0.027	16.720	-0.015	-0.015	0.000	0.000	0.000	0.000
128	B	186	LEU	0	0.016	-0.005	17.837	-0.033	-0.033	0.000	0.000	0.000	0.000
129	B	187	ASN	0	-0.058	-0.024	19.274	-0.018	-0.018	0.000	0.000	0.000	0.000
130	B	188	GLU	-1	-0.826	-0.903	14.752	-0.351	-0.351	0.000	0.000	0.000	0.000
131	B	189	LEU	0	-0.010	-0.023	12.853	-0.071	-0.071	0.000	0.000	0.000	0.000
132	B	190	LYS	1	0.828	0.898	15.660	0.136	0.136	0.000	0.000	0.000	0.000
133	B	191	PRO	0	-0.019	-0.004	16.097	0.000	0.000	0.000	0.000	0.000	0.000
134	B	192	HIS	1	0.872	0.935	12.114	0.572	0.572	0.000	0.000	0.000	0.000
135	B	193	LEU	0	0.069	0.047	13.486	-0.033	-0.033	0.000	0.000	0.000	0.000
136	B	194	LYS	1	0.955	0.979	15.397	0.254	0.254	0.000	0.000	0.000	0.000
137	B	195	THR	0	-0.015	-0.011	9.869	0.021	0.021	0.000	0.000	0.000	0.000
138	B	196	MET	0	-0.016	-0.014	10.937	-0.026	-0.026	0.000	0.000	0.000	0.000
139	B	197	MET	0	-0.007	0.006	12.009	0.029	0.029	0.000	0.000	0.000	0.000
140	B	198	ASN	0	-0.009	-0.022	13.229	0.037	0.037	0.000	0.000	0.000	0.000
141	B	199	HIS	0	0.032	0.032	4.734	0.378	0.364	-0.001	-0.005	0.020	0.000
142	B	200	GLN	0	-0.013	-0.009	7.972	0.099	0.099	0.000	0.000	0.000	0.000
143	B	201	TYR	0	-0.036	-0.016	5.368	0.196	0.196	0.000	0.000	0.000	0.000
144	B	202	ALA	0	0.079	0.028	8.464	0.040	0.040	0.000	0.000	0.000	0.000
145	B	203	SER	0	-0.071	-0.025	10.088	0.063	0.063	0.000	0.000	0.000	0.000
146	B	204	HIS	0	-0.013	-0.017	12.380	0.046	0.046	0.000	0.000	0.000	0.000
147	B	205	VAL	0	0.087	0.049	12.016	0.018	0.018	0.000	0.000	0.000	0.000
148	B	206	LEU	0	-0.041	-0.022	14.465	0.012	0.012	0.000	0.000	0.000	0.000
149	B	207	ARG	1	0.842	0.926	15.797	0.143	0.143	0.000	0.000	0.000	0.000
150	B	208	LEU	0	0.053	0.031	18.068	0.010	0.010	0.000	0.000	0.000	0.000
151	B	209	LEU	0	0.006	0.007	16.574	0.008	0.008	0.000	0.000	0.000	0.000
152	B	210	ILE	0	0.006	-0.004	20.202	0.011	0.011	0.000	0.000	0.000	0.000
153	B	211	LEU	0	-0.037	0.007	22.444	0.010	0.010	0.000	0.000	0.000	0.000
154	B	212	ILE	0	0.044	0.023	21.551	0.007	0.007	0.000	0.000	0.000	0.000
155	B	213	LEU	0	-0.055	-0.020	22.639	0.005	0.005	0.000	0.000	0.000	0.000
156	B	214	SER	0	-0.070	-0.057	26.095	0.005	0.005	0.000	0.000	0.000	0.000
157	B	215	SER	0	-0.062	-0.038	28.389	0.004	0.004	0.000	0.000	0.000	0.000
158	B	216	LYS	1	0.864	0.939	27.318	0.063	0.063	0.000	0.000	0.000	0.000
159	B	217	THR	0	0.001	-0.009	28.529	0.001	0.001	0.000	0.000	0.000	0.000
160	B	218	LEU	0	-0.032	-0.021	24.099	-0.004	-0.004	0.000	0.000	0.000	0.000
161	B	219	PRO	0	0.007	0.002	21.022	0.006	0.006	0.000	0.000	0.000	0.000
162	B	220	ASN	0	0.011	0.021	22.363	-0.001	-0.001	0.000	0.000	0.000	0.000
163	B	249	ASN	0	-0.008	0.001	29.715	0.001	0.001	0.000	0.000	0.000	0.000
164	B	250	LYS	1	0.882	0.938	30.225	0.025	0.025	0.000	0.000	0.000	0.000
165	B	251	VAL	0	0.024	0.015	29.864	-0.003	-0.003	0.000	0.000	0.000	0.000
166	B	252	TYR	0	0.022	0.013	28.074	0.005	0.005	0.000	0.000	0.000	0.000
167	B	253	GLN	0	-0.041	-0.013	31.290	-0.005	-0.005	0.000	0.000	0.000	0.000
168	B	254	THR	0	-0.017	-0.011	28.753	-0.002	-0.002	0.000	0.000	0.000	0.000
169	B	255	PRO	0	0.044	0.035	30.514	0.002	0.002	0.000	0.000	0.000	0.000
170	B	256	GLU	-1	-0.768	-0.886	31.934	-0.069	-0.069	0.000	0.000	0.000	0.000
171	B	257	SER	0	-0.044	-0.048	29.744	-0.004	-0.004	0.000	0.000	0.000	0.000
172	B	258	PHE	0	0.071	0.028	26.271	-0.009	-0.009	0.000	0.000	0.000	0.000
173	B	259	LYS	1	0.869	0.931	27.858	0.060	0.060	0.000	0.000	0.000	0.000
174	B	260	SER	0	-0.030	-0.021	30.060	-0.001	-0.001	0.000	0.000	0.000	0.000
175	B	261	GLU	-1	-0.812	-0.909	24.445	-0.136	-0.136	0.000	0.000	0.000	0.000
176	B	262	LEU	0	-0.007	0.013	24.924	-0.010	-0.010	0.000	0.000	0.000	0.000
177	B	263	ARG	1	0.882	0.936	26.201	0.089	0.089	0.000	0.000	0.000	0.000
178	B	264	ASP	-1	-0.845	-0.903	25.391	-0.152	-0.152	0.000	0.000	0.000	0.000
179	B	265	ILE	0	0.029	0.009	20.841	-0.010	-0.010	0.000	0.000	0.000	0.000
180	B	266	ILE	0	-0.032	-0.009	23.173	-0.008	-0.008	0.000	0.000	0.000	0.000
181	B	267	THR	0	-0.020	-0.030	25.379	-0.003	-0.003	0.000	0.000	0.000	0.000
182	B	268	THR	0	0.002	0.015	21.755	-0.002	-0.002	0.000	0.000	0.000	0.000
183	B	269	LEU	0	-0.027	-0.020	18.800	-0.009	-0.009	0.000	0.000	0.000	0.000
184	B	270	TYR	0	-0.005	0.001	22.723	0.001	0.001	0.000	0.000	0.000	0.000
185	B	271	LYS	1	0.922	0.957	26.154	0.114	0.114	0.000	0.000	0.000	0.000
186	B	272	GLY	0	-0.026	0.007	22.697	0.001	0.001	0.000	0.000	0.000	0.000
187	B	273	PHE	0	-0.059	-0.063	19.696	-0.019	-0.019	0.000	0.000	0.000	0.000
188	B	274	THR	0	-0.058	-0.030	24.505	0.010	0.010	0.000	0.000	0.000	0.000
189	B	275	ASN	0	-0.056	-0.024	25.989	0.000	0.000	0.000	0.000	0.000	0.000
190	B	276	GLY	0	0.087	0.066	27.982	0.008	0.008	0.000	0.000	0.000	0.000
191	B	277	ALA	0	0.005	-0.013	29.443	-0.006	-0.006	0.000	0.000	0.000	0.000
192	B	278	GLU	-1	-0.917	-0.967	32.617	-0.070	-0.070	0.000	0.000	0.000	0.000
193	B	279	SER	0	0.033	0.020	36.236	-0.001	-0.001	0.000	0.000	0.000	0.000
194	B	280	ARG	1	0.899	0.939	34.804	0.074	0.074	0.000	0.000	0.000	0.000
195	B	281	SER	0	-0.029	-0.025	36.183	-0.001	-0.001	0.000	0.000	0.000	0.000
196	B	282	ASP	-1	-0.927	-0.949	36.627	-0.076	-0.076	0.000	0.000	0.000	0.000
197	B	283	ILE	0	-0.051	-0.004	31.170	-0.005	-0.005	0.000	0.000	0.000	0.000
198	B	284	SER	0	0.044	0.024	31.163	0.004	0.004	0.000	0.000	0.000	0.000
199	B	285	GLN	0	0.076	0.006	32.188	-0.006	-0.006	0.000	0.000	0.000	0.000
200	B	286	SER	0	0.010	0.009	29.918	0.003	0.003	0.000	0.000	0.000	0.000
201	B	287	THR	0	0.001	-0.002	27.165	-0.005	-0.005	0.000	0.000	0.000	0.000
202	B	288	ILE	0	0.000	0.010	27.699	-0.005	-0.005	0.000	0.000	0.000	0.000
203	B	289	THR	0	-0.041	-0.029	28.157	0.001	0.001	0.000	0.000	0.000	0.000
204	B	290	LYS	1	0.920	0.978	22.610	0.139	0.139	0.000	0.000	0.000	0.000
205	B	291	PHE	0	0.018	0.004	23.258	-0.008	-0.008	0.000	0.000	0.000	0.000
206	B	292	ARG	1	0.837	0.904	24.626	0.068	0.068	0.000	0.000	0.000	0.000
207	B	293	GLU	-1	-0.884	-0.931	22.050	-0.127	-0.127	0.000	0.000	0.000	0.000
208	B	294	TYR	0	-0.016	-0.005	17.496	-0.003	-0.003	0.000	0.000	0.000	0.000
209	B	295	SER	0	-0.042	-0.034	21.237	0.003	0.003	0.000	0.000	0.000	0.000
210	B	296	VAL	0	0.024	0.024	23.636	0.009	0.009	0.000	0.000	0.000	0.000
211	B	297	ASP	-1	-0.793	-0.887	16.817	-0.159	-0.159	0.000	0.000	0.000	0.000
212	B	298	LYS	1	0.935	0.961	14.763	0.057	0.057	0.000	0.000	0.000	0.000
213	B	299	VAL	0	-0.064	-0.029	12.962	0.014	0.014	0.000	0.000	0.000	0.000
214	B	300	ALA	0	0.021	0.007	16.236	-0.007	-0.007	0.000	0.000	0.000	0.000
215	B	301	SER	0	0.002	-0.004	17.827	0.007	0.007	0.000	0.000	0.000	0.000
216	B	302	PRO	0	0.016	-0.001	18.830	0.004	0.004	0.000	0.000	0.000	0.000
217	B	303	VAL	0	0.007	0.006	16.877	0.005	0.005	0.000	0.000	0.000	0.000
218	B	304	ILE	0	-0.012	-0.008	20.284	0.003	0.003	0.000	0.000	0.000	0.000
219	B	305	GLN	0	-0.039	-0.018	23.129	0.011	0.011	0.000	0.000	0.000	0.000
220	B	306	LEU	0	0.013	0.014	21.846	0.006	0.006	0.000	0.000	0.000	0.000
221	B	307	ILE	0	0.022	0.011	21.486	0.004	0.004	0.000	0.000	0.000	0.000
222	B	308	ILE	0	-0.015	-0.011	25.497	0.006	0.006	0.000	0.000	0.000	0.000
223	B	309	GLN	0	-0.003	0.025	27.889	0.008	0.008	0.000	0.000	0.000	0.000
224	B	310	VAL	0	-0.033	-0.026	26.632	0.006	0.006	0.000	0.000	0.000	0.000
225	B	311	GLU	-1	-0.779	-0.878	29.559	-0.089	-0.089	0.000	0.000	0.000	0.000
226	B	312	GLY	0	-0.069	-0.053	30.519	0.002	0.002	0.000	0.000	0.000	0.000
227	B	313	ILE	0	-0.027	-0.008	30.686	0.005	0.005	0.000	0.000	0.000	0.000
228	B	314	PHE	0	0.026	0.004	29.205	0.002	0.002	0.000	0.000	0.000	0.000
229	B	315	ASP	-1	-0.720	-0.830	32.874	-0.074	-0.074	0.000	0.000	0.000	0.000
230	B	316	ARG	1	0.864	0.927	34.782	0.056	0.056	0.000	0.000	0.000	0.000
231	B	317	ASP	-1	-0.821	-0.911	36.963	-0.056	-0.056	0.000	0.000	0.000	0.000
232	B	318	ARG	1	0.799	0.937	33.513	0.061	0.061	0.000	0.000	0.000	0.000
233	B	319	SER	0	0.040	-0.011	31.227	0.002	0.002	0.000	0.000	0.000	0.000
234	B	320	PHE	0	0.008	-0.014	24.641	-0.001	-0.001	0.000	0.000	0.000	0.000
235	B	321	TRP	0	0.011	0.014	29.669	0.000	0.000	0.000	0.000	0.000	0.000
236	B	322	ARG	1	0.808	0.892	32.122	0.062	0.062	0.000	0.000	0.000	0.000
237	B	323	LEU	0	-0.021	0.008	27.146	0.001	0.001	0.000	0.000	0.000	0.000
238	B	324	VAL	0	-0.028	0.006	28.198	-0.001	-0.001	0.000	0.000	0.000	0.000
239	B	325	PHE	0	0.022	0.020	30.919	0.003	0.003	0.000	0.000	0.000	0.000
240	B	326	ASN	0	-0.040	-0.025	34.574	-0.004	-0.004	0.000	0.000	0.000	0.000
241	B	327	THR	0	-0.004	-0.035	37.807	0.000	0.000	0.000	0.000	0.000	0.000
242	B	328	ALA	0	0.002	0.026	40.924	0.002	0.002	0.000	0.000	0.000	0.000
243	B	329	ASP	-1	-0.848	-0.900	43.803	-0.033	-0.033	0.000	0.000	0.000	0.000
244	B	330	GLU	-1	-0.897	-0.953	45.086	-0.035	-0.035	0.000	0.000	0.000	0.000
245	B	331	LYS	1	0.841	0.901	42.490	0.026	0.026	0.000	0.000	0.000	0.000
246	B	332	ASP	-1	-0.772	-0.849	39.022	-0.052	-0.052	0.000	0.000	0.000	0.000
247	B	333	PRO	0	0.051	0.005	39.709	-0.001	-0.001	0.000	0.000	0.000	0.000
248	B	334	LYS	1	0.873	0.908	34.932	0.055	0.055	0.000	0.000	0.000	0.000
249	B	335	GLU	-1	-0.768	-0.820	35.134	-0.050	-0.050	0.000	0.000	0.000	0.000
250	B	336	GLU	-1	-0.795	-0.874	35.984	-0.031	-0.031	0.000	0.000	0.000	0.000
251	B	337	SER	0	-0.003	-0.008	34.801	0.002	0.002	0.000	0.000	0.000	0.000
252	B	338	PHE	0	-0.021	-0.014	28.344	0.001	0.001	0.000	0.000	0.000	0.000
253	B	339	LEU	0	0.016	-0.007	32.735	0.000	0.000	0.000	0.000	0.000	0.000
254	B	340	GLU	-1	-0.754	-0.860	34.856	-0.022	-0.022	0.000	0.000	0.000	0.000
255	B	341	TYR	0	-0.053	-0.028	26.431	0.000	0.000	0.000	0.000	0.000	0.000
256	B	342	LEU	0	-0.030	-0.010	28.897	0.001	0.001	0.000	0.000	0.000	0.000
257	B	343	LEU	0	-0.029	-0.027	31.399	0.003	0.003	0.000	0.000	0.000	0.000
258	B	344	SER	0	-0.065	-0.040	32.917	0.004	0.004	0.000	0.000	0.000	0.000
259	B	345	ASP	-1	-0.768	-0.835	26.509	-0.037	-0.037	0.000	0.000	0.000	0.000
260	B	346	PRO	0	0.019	0.002	25.788	-0.002	-0.002	0.000	0.000	0.000	0.000
261	B	347	VAL	0	0.016	0.008	22.053	-0.001	-0.001	0.000	0.000	0.000	0.000
262	B	348	GLY	0	0.021	-0.012	25.129	-0.005	-0.005	0.000	0.000	0.000	0.000
263	B	349	SER	0	0.037	0.016	27.819	0.001	0.001	0.000	0.000	0.000	0.000
264	B	350	HIS	0	-0.029	-0.013	26.119	-0.003	-0.003	0.000	0.000	0.000	0.000
265	B	351	PHE	0	-0.021	-0.001	25.251	-0.002	-0.002	0.000	0.000	0.000	0.000
266	B	352	LEU	0	-0.019	-0.031	27.572	-0.001	-0.001	0.000	0.000	0.000	0.000
267	B	353	GLU	-1	-0.851	-0.913	30.609	-0.021	-0.021	0.000	0.000	0.000	0.000
268	B	354	ASN	0	-0.049	-0.018	27.504	-0.003	-0.003	0.000	0.000	0.000	0.000
269	B	355	VAL	0	0.006	0.010	29.467	-0.002	-0.002	0.000	0.000	0.000	0.000
270	B	356	ILE	0	-0.017	-0.012	31.133	0.000	0.000	0.000	0.000	0.000	0.000
271	B	357	GLY	0	0.007	0.010	33.768	0.001	0.001	0.000	0.000	0.000	0.000
272	B	358	SER	0	-0.035	-0.019	31.797	0.000	0.000	0.000	0.000	0.000	0.000
273	B	359	ALA	0	-0.030	0.018	34.197	-0.004	-0.004	0.000	0.000	0.000	0.000
274	B	360	ARG	1	0.827	0.909	35.811	0.055	0.055	0.000	0.000	0.000	0.000
275	B	361	LEU	0	0.070	0.041	39.258	-0.001	-0.001	0.000	0.000	0.000	0.000
276	B	362	LYS	1	0.975	0.978	41.939	0.036	0.036	0.000	0.000	0.000	0.000
277	B	363	TYR	0	-0.014	-0.026	37.270	0.000	0.000	0.000	0.000	0.000	0.000
278	B	364	VAL	0	0.051	0.042	37.591	0.000	0.000	0.000	0.000	0.000	0.000
279	B	365	GLU	-1	-0.839	-0.933	39.874	-0.026	-0.026	0.000	0.000	0.000	0.000
280	B	366	ARG	1	0.744	0.847	38.790	0.045	0.045	0.000	0.000	0.000	0.000
281	B	367	LEU	0	0.026	0.014	36.010	0.001	0.001	0.000	0.000	0.000	0.000
282	B	368	TYR	0	0.018	0.019	40.375	0.002	0.002	0.000	0.000	0.000	0.000
283	B	369	ARG	1	0.825	0.895	42.578	0.031	0.031	0.000	0.000	0.000	0.000
284	B	370	LEU	0	-0.036	-0.004	42.689	0.001	0.001	0.000	0.000	0.000	0.000
285	B	371	TYR	0	0.006	-0.029	39.463	0.001	0.001	0.000	0.000	0.000	0.000
286	B	372	MET	0	-0.029	-0.009	37.126	0.002	0.002	0.000	0.000	0.000	0.000
287	B	373	LYS	1	0.862	0.923	42.648	0.022	0.022	0.000	0.000	0.000	0.000
288	B	374	ASP	-1	-0.925	-0.949	46.127	-0.019	-0.019	0.000	0.000	0.000	0.000
289	B	375	ARG	1	0.751	0.850	39.385	0.025	0.025	0.000	0.000	0.000	0.000
290	B	376	ILE	0	0.012	0.007	42.756	0.001	0.001	0.000	0.000	0.000	0.000
291	B	377	VAL	0	0.046	0.022	43.952	0.000	0.000	0.000	0.000	0.000	0.000
292	B	378	LYS	1	0.935	0.957	43.322	0.013	0.013	0.000	0.000	0.000	0.000
293	B	379	LEU	0	0.001	0.001	38.610	0.001	0.001	0.000	0.000	0.000	0.000
294	B	380	ALA	0	0.023	0.016	39.440	0.000	0.000	0.000	0.000	0.000	0.000
295	B	381	LYS	1	0.801	0.888	40.731	0.005	0.005	0.000	0.000	0.000	0.000
296	B	382	ARG	1	0.780	0.891	36.193	0.020	0.020	0.000	0.000	0.000	0.000
297	B	383	ASP	-1	-0.846	-0.922	35.902	0.002	0.002	0.000	0.000	0.000	0.000
298	B	384	THR	0	0.005	0.007	30.987	-0.001	-0.001	0.000	0.000	0.000	0.000
299	B	385	THR	0	-0.049	-0.039	30.259	-0.002	-0.002	0.000	0.000	0.000	0.000
300	B	386	GLY	0	0.069	0.045	32.776	0.000	0.000	0.000	0.000	0.000	0.000
301	B	387	ALA	0	0.020	0.022	35.541	-0.001	-0.001	0.000	0.000	0.000	0.000
302	B	388	PHE	0	-0.011	-0.013	31.416	0.000	0.000	0.000	0.000	0.000	0.000
303	B	389	VAL	0	0.022	0.023	33.731	-0.002	-0.002	0.000	0.000	0.000	0.000
304	B	390	VAL	0	-0.019	-0.017	36.017	-0.001	-0.001	0.000	0.000	0.000	0.000
305	B	391	ARG	1	0.881	0.922	32.803	0.014	0.014	0.000	0.000	0.000	0.000
306	B	392	ALA	0	0.039	0.031	35.388	0.000	0.000	0.000	0.000	0.000	0.000
307	B	393	LEU	0	-0.032	-0.031	37.514	-0.001	-0.001	0.000	0.000	0.000	0.000
308	B	394	LEU	0	-0.042	-0.032	40.565	0.000	0.000	0.000	0.000	0.000	0.000
309	B	395	GLU	-1	-0.964	-0.965	37.689	-0.017	-0.017	0.000	0.000	0.000	0.000
310	B	396	HIS	0	-0.066	-0.032	36.763	-0.002	-0.002	0.000	0.000	0.000	0.000
311	B	397	LEU	0	-0.034	0.003	41.135	-0.002	-0.002	0.000	0.000	0.000	0.000
312	B	398	LYS	1	0.793	0.865	44.048	0.024	0.024	0.000	0.000	0.000	0.000
313	B	399	GLU	-1	-0.844	-0.921	47.472	-0.014	-0.014	0.000	0.000	0.000	0.000
314	B	400	LYS	1	0.954	0.966	50.539	0.017	0.017	0.000	0.000	0.000	0.000
315	B	401	ASP	-1	-0.783	-0.900	47.505	-0.020	-0.020	0.000	0.000	0.000	0.000
316	B	402	VAL	0	0.035	0.024	45.949	0.001	0.001	0.000	0.000	0.000	0.000
317	B	403	LYS	1	0.821	0.901	47.705	0.014	0.014	0.000	0.000	0.000	0.000
318	B	404	GLN	0	0.047	0.045	50.306	0.000	0.000	0.000	0.000	0.000	0.000
319	B	405	ILE	0	-0.024	-0.002	44.035	0.001	0.001	0.000	0.000	0.000	0.000
320	B	406	LEU	0	0.007	-0.003	47.675	0.001	0.001	0.000	0.000	0.000	0.000
321	B	407	ASP	-1	-0.810	-0.890	49.695	-0.009	-0.009	0.000	0.000	0.000	0.000
322	B	408	ALA	0	-0.064	-0.026	48.960	0.001	0.001	0.000	0.000	0.000	0.000
323	B	409	VAL	0	-0.016	-0.020	45.208	0.001	0.001	0.000	0.000	0.000	0.000
324	B	410	VAL	0	0.029	0.027	48.409	0.001	0.001	0.000	0.000	0.000	0.000
325	B	411	PRO	0	-0.017	-0.011	50.555	0.001	0.001	0.000	0.000	0.000	0.000
326	B	412	GLU	-1	-0.796	-0.911	47.806	-0.003	-0.003	0.000	0.000	0.000	0.000
327	B	413	LEU	0	-0.012	0.009	45.976	0.001	0.001	0.000	0.000	0.000	0.000
328	B	414	SER	0	0.011	-0.015	46.769	0.001	0.001	0.000	0.000	0.000	0.000
329	B	415	MET	0	-0.058	-0.028	47.486	0.001	0.001	0.000	0.000	0.000	0.000
330	B	416	LEU	0	-0.013	-0.010	42.612	0.001	0.001	0.000	0.000	0.000	0.000
331	B	417	LEU	0	-0.022	-0.009	42.516	0.000	0.000	0.000	0.000	0.000	0.000
332	B	418	ASN	0	-0.085	-0.035	43.438	0.003	0.003	0.000	0.000	0.000	0.000
333	B	419	SER	0	-0.028	-0.020	38.414	0.001	0.001	0.000	0.000	0.000	0.000
334	B	420	ASN	0	0.021	0.010	36.977	0.002	0.002	0.000	0.000	0.000	0.000
335	B	421	MET	0	0.011	0.017	38.960	-0.001	-0.001	0.000	0.000	0.000	0.000
336	B	422	ASP	-1	-0.896	-0.948	36.292	0.005	0.005	0.000	0.000	0.000	0.000
337	B	423	PHE	0	-0.040	-0.025	38.771	-0.003	-0.003	0.000	0.000	0.000	0.000
338	B	424	GLY	0	0.026	0.004	40.635	-0.001	-0.001	0.000	0.000	0.000	0.000
339	B	425	THR	0	0.024	0.009	39.996	-0.001	-0.001	0.000	0.000	0.000	0.000
340	B	426	ALA	0	0.000	0.010	39.945	-0.001	-0.001	0.000	0.000	0.000	0.000
341	B	427	ILE	0	0.010	-0.001	41.896	-0.002	-0.002	0.000	0.000	0.000	0.000
342	B	428	ILE	0	-0.006	0.015	45.485	-0.001	-0.001	0.000	0.000	0.000	0.000
343	B	429	ASN	0	0.012	-0.002	41.496	0.000	0.000	0.000	0.000	0.000	0.000
344	B	430	ALA	0	0.000	0.004	44.713	-0.001	-0.001	0.000	0.000	0.000	0.000
345	B	431	SER	0	-0.057	-0.040	46.271	-0.001	-0.001	0.000	0.000	0.000	0.000
346	B	432	ASN	0	0.014	-0.008	48.058	0.000	0.000	0.000	0.000	0.000	0.000
347	B	433	LYS	1	0.922	0.967	44.324	0.017	0.017	0.000	0.000	0.000	0.000
348	B	434	GLN	0	-0.037	-0.007	48.043	-0.001	-0.001	0.000	0.000	0.000	0.000
349	B	435	GLY	0	0.035	0.013	51.598	0.000	0.000	0.000	0.000	0.000	0.000
350	B	436	GLY	0	0.013	0.014	53.050	0.001	0.001	0.000	0.000	0.000	0.000
351	B	437	TYR	0	-0.067	-0.061	52.442	0.001	0.001	0.000	0.000	0.000	0.000
352	B	438	LEU	0	0.010	0.007	53.100	0.000	0.000	0.000	0.000	0.000	0.000
353	B	439	ARG	1	0.867	0.922	53.783	0.002	0.002	0.000	0.000	0.000	0.000
354	B	440	ASP	-1	-0.914	-0.961	54.857	-0.001	-0.001	0.000	0.000	0.000	0.000
355	B	441	ASP	-1	-0.885	-0.940	55.167	-0.003	-0.003	0.000	0.000	0.000	0.000
356	B	442	VAL	0	-0.034	-0.026	49.653	0.001	0.001	0.000	0.000	0.000	0.000
357	B	443	ILE	0	-0.002	0.002	51.897	0.001	0.001	0.000	0.000	0.000	0.000
358	B	444	ALA	0	0.008	0.005	54.007	0.001	0.001	0.000	0.000	0.000	0.000
359	B	445	GLN	0	0.002	0.023	50.923	0.002	0.002	0.000	0.000	0.000	0.000
360	B	446	LEU	0	0.027	0.005	47.393	0.001	0.001	0.000	0.000	0.000	0.000
361	B	447	ILE	0	-0.016	-0.004	50.800	0.001	0.001	0.000	0.000	0.000	0.000
362	B	448	GLN	0	-0.063	-0.021	53.147	0.001	0.001	0.000	0.000	0.000	0.000
363	B	449	LYS	1	0.867	0.950	45.667	-0.009	-0.009	0.000	0.000	0.000	0.000
364	B	450	TYR	0	-0.011	-0.028	44.333	0.002	0.002	0.000	0.000	0.000	0.000
365	B	451	TYR	0	-0.037	-0.024	50.527	0.001	0.001	0.000	0.000	0.000	0.000
366	B	452	PRO	0	0.035	0.026	53.440	-0.001	-0.001	0.000	0.000	0.000	0.000
367	B	453	GLU	-1	-0.886	-0.960	56.355	0.006	0.006	0.000	0.000	0.000	0.000
368	B	454	LYS	1	0.961	0.993	58.288	-0.005	-0.005	0.000	0.000	0.000	0.000
369	B	455	SER	0	-0.020	0.005	57.296	0.000	0.000	0.000	0.000	0.000	0.000
370	B	456	ASP	-1	-0.830	-0.909	59.761	0.010	0.010	0.000	0.000	0.000	0.000
371	B	457	ALA	0	-0.046	-0.039	55.502	0.000	0.000	0.000	0.000	0.000	0.000
372	B	458	LYS	1	0.803	0.910	54.807	-0.008	-0.008	0.000	0.000	0.000	0.000
373	B	459	ASN	0	0.045	0.007	52.191	0.000	0.000	0.000	0.000	0.000	0.000
374	B	460	ILE	0	0.027	0.023	49.417	0.001	0.001	0.000	0.000	0.000	0.000
375	B	461	LEU	0	0.023	0.001	48.271	0.000	0.000	0.000	0.000	0.000	0.000
376	B	462	GLU	-1	-0.822	-0.869	47.214	0.023	0.023	0.000	0.000	0.000	0.000
377	B	463	SER	0	-0.060	-0.045	46.839	0.001	0.001	0.000	0.000	0.000	0.000
378	B	464	CYS	0	-0.044	-0.019	44.302	-0.001	-0.001	0.000	0.000	0.000	0.000
379	B	465	LEU	0	-0.037	-0.016	43.050	0.000	0.000	0.000	0.000	0.000	0.000
380	B	466	LEU	0	-0.059	-0.004	40.899	0.002	0.002	0.000	0.000	0.000	0.000
381	B	467	LEU	0	0.073	0.025	43.761	0.002	0.002	0.000	0.000	0.000	0.000
382	B	468	SER	0	-0.111	-0.064	45.503	0.003	0.003	0.000	0.000	0.000	0.000
383	B	469	ALA	0	-0.045	-0.012	42.592	0.001	0.001	0.000	0.000	0.000	0.000
384	B	470	SER	0	-0.018	-0.028	40.828	0.002	0.002	0.000	0.000	0.000	0.000
385	B	471	THR	0	-0.027	-0.030	37.225	0.000	0.000	0.000	0.000	0.000	0.000
386	B	472	LEU	0	-0.043	-0.009	40.589	0.001	0.001	0.000	0.000	0.000	0.000
387	B	473	GLY	0	0.022	0.021	43.985	-0.001	-0.001	0.000	0.000	0.000	0.000
388	B	474	ASN	0	0.011	-0.005	40.683	-0.001	-0.001	0.000	0.000	0.000	0.000
389	B	475	THR	0	-0.002	-0.015	43.383	0.001	0.001	0.000	0.000	0.000	0.000
390	B	476	ARG	1	0.853	0.922	38.311	-0.052	-0.052	0.000	0.000	0.000	0.000
391	B	477	ASP	-1	-0.895	-0.934	38.262	0.061	0.061	0.000	0.000	0.000	0.000
392	B	478	ASP	-1	-0.913	-0.946	36.177	0.059	0.059	0.000	0.000	0.000	0.000
393	B	479	TRP	0	-0.052	-0.026	31.947	-0.002	-0.002	0.000	0.000	0.000	0.000
394	B	480	PRO	0	0.005	0.002	35.613	0.000	0.000	0.000	0.000	0.000	0.000
395	B	481	THR	0	0.027	0.006	33.398	0.002	0.002	0.000	0.000	0.000	0.000
396	B	482	ALA	0	0.017	-0.012	30.796	-0.003	-0.003	0.000	0.000	0.000	0.000
397	B	483	GLU	-1	-0.797	-0.875	32.877	0.021	0.021	0.000	0.000	0.000	0.000
398	B	484	GLU	-1	-0.731	-0.835	35.181	0.034	0.034	0.000	0.000	0.000	0.000
399	B	485	ARG	1	0.975	0.997	34.221	-0.024	-0.024	0.000	0.000	0.000	0.000
400	B	486	ARG	1	0.858	0.920	32.258	-0.025	-0.025	0.000	0.000	0.000	0.000
401	B	487	ARG	1	0.875	0.923	36.896	-0.023	-0.023	0.000	0.000	0.000	0.000
402	B	488	SER	0	-0.012	-0.029	40.233	-0.002	-0.002	0.000	0.000	0.000	0.000
403	B	489	VAL	0	0.013	0.021	38.172	-0.001	-0.001	0.000	0.000	0.000	0.000
404	B	490	PHE	0	0.009	0.000	40.827	-0.002	-0.002	0.000	0.000	0.000	0.000
405	B	491	LEU	0	0.021	-0.013	42.366	-0.002	-0.002	0.000	0.000	0.000	0.000
406	B	492	GLU	-1	-0.899	-0.960	42.849	0.014	0.014	0.000	0.000	0.000	0.000
407	B	493	GLN	0	0.010	0.002	40.197	-0.002	-0.002	0.000	0.000	0.000	0.000
408	B	494	LEU	0	0.011	0.000	45.691	-0.002	-0.002	0.000	0.000	0.000	0.000
409	B	495	ILE	0	-0.065	-0.028	48.261	-0.001	-0.001	0.000	0.000	0.000	0.000
410	B	496	ASP	-1	-0.892	-0.933	47.246	0.004	0.004	0.000	0.000	0.000	0.000
411	B	497	TYR	0	-0.057	-0.004	49.185	-0.001	-0.001	0.000	0.000	0.000	0.000
412	B	498	ASP	-1	-0.780	-0.901	50.941	0.000	0.000	0.000	0.000	0.000	0.000
413	B	499	ASP	-1	-0.762	-0.871	54.310	0.004	0.004	0.000	0.000	0.000	0.000
414	B	500	LYS	1	0.898	0.958	56.462	-0.001	-0.001	0.000	0.000	0.000	0.000
415	B	501	PHE	0	0.005	-0.002	51.718	0.001	0.001	0.000	0.000	0.000	0.000
416	B	502	LEU	0	0.011	0.020	53.535	0.001	0.001	0.000	0.000	0.000	0.000
417	B	503	ASN	0	-0.035	-0.037	54.631	0.001	0.001	0.000	0.000	0.000	0.000
418	B	504	ILE	0	0.036	0.037	53.554	0.001	0.001	0.000	0.000	0.000	0.000
419	B	505	THR	0	0.037	0.021	50.627	0.001	0.001	0.000	0.000	0.000	0.000
420	B	506	ILE	0	-0.018	0.005	53.388	0.001	0.001	0.000	0.000	0.000	0.000
421	B	507	ASP	-1	-0.870	-0.953	56.084	0.010	0.010	0.000	0.000	0.000	0.000
422	B	508	SER	0	-0.075	-0.052	53.248	0.001	0.001	0.000	0.000	0.000	0.000
423	B	509	MET	0	-0.030	-0.022	50.325	0.001	0.001	0.000	0.000	0.000	0.000
424	B	510	LEU	0	-0.062	-0.026	54.642	0.001	0.001	0.000	0.000	0.000	0.000
425	B	511	ALA	0	-0.022	0.000	56.836	0.000	0.000	0.000	0.000	0.000	0.000
426	B	512	LEU	0	-0.063	-0.013	51.238	0.001	0.001	0.000	0.000	0.000	0.000
427	B	513	PRO	0	0.058	0.028	54.442	0.000	0.000	0.000	0.000	0.000	0.000
428	B	514	GLU	-1	-0.787	-0.892	55.412	0.017	0.017	0.000	0.000	0.000	0.000
429	B	515	GLU	-1	-0.954	-0.980	53.436	0.025	0.025	0.000	0.000	0.000	0.000
430	B	516	ARG	1	0.847	0.913	46.146	-0.027	-0.027	0.000	0.000	0.000	0.000
431	B	517	LEU	0	0.028	0.008	50.665	0.001	0.001	0.000	0.000	0.000	0.000
432	B	518	ILE	0	-0.009	-0.011	51.441	0.000	0.000	0.000	0.000	0.000	0.000
433	B	519	GLN	0	0.045	0.024	47.878	0.001	0.001	0.000	0.000	0.000	0.000
434	B	520	MET	0	-0.021	0.003	46.580	0.001	0.001	0.000	0.000	0.000	0.000
435	B	521	CYS	0	-0.046	-0.016	46.571	-0.001	-0.001	0.000	0.000	0.000	0.000
436	B	522	TYR	0	-0.078	-0.080	46.431	0.000	0.000	0.000	0.000	0.000	0.000
437	B	523	HIS	0	0.034	0.033	40.115	0.001	0.001	0.000	0.000	0.000	0.000
438	B	524	GLY	0	0.045	0.028	39.515	-0.002	-0.002	0.000	0.000	0.000	0.000
439	B	525	VAL	0	-0.028	-0.008	37.260	-0.001	-0.001	0.000	0.000	0.000	0.000
440	B	526	PHE	0	0.046	-0.010	40.349	-0.002	-0.002	0.000	0.000	0.000	0.000
441	B	527	SER	0	-0.034	-0.012	43.513	-0.002	-0.002	0.000	0.000	0.000	0.000
442	B	528	HIS	0	0.004	-0.005	40.822	-0.002	-0.002	0.000	0.000	0.000	0.000
443	B	529	VAL	0	0.019	0.010	44.304	-0.002	-0.002	0.000	0.000	0.000	0.000
444	B	530	VAL	0	-0.030	-0.026	46.702	-0.002	-0.002	0.000	0.000	0.000	0.000
445	B	531	GLU	-1	-0.914	-0.971	47.096	0.014	0.014	0.000	0.000	0.000	0.000
446	B	532	HIS	0	-0.021	-0.005	47.265	0.000	0.000	0.000	0.000	0.000	0.000
447	B	533	VAL	0	0.026	0.011	49.357	-0.002	-0.002	0.000	0.000	0.000	0.000
448	B	534	LEU	0	-0.072	-0.021	52.631	-0.001	-0.001	0.000	0.000	0.000	0.000
449	B	535	GLN	0	-0.004	-0.008	51.261	-0.001	-0.001	0.000	0.000	0.000	0.000
450	B	536	THR	0	-0.015	-0.053	55.789	0.000	0.000	0.000	0.000	0.000	0.000
451	B	537	THR	0	-0.058	-0.033	59.381	0.000	0.000	0.000	0.000	0.000	0.000
452	B	538	ARG	1	0.785	0.873	52.705	-0.005	-0.005	0.000	0.000	0.000	0.000
453	B	539	VAL	0	0.013	0.031	57.446	0.000	0.000	0.000	0.000	0.000	0.000
454	B	540	ASP	-1	-0.813	-0.905	60.440	0.007	0.007	0.000	0.000	0.000	0.000
455	B	541	ILE	0	0.004	-0.021	63.676	0.001	0.001	0.000	0.000	0.000	0.000
456	B	542	ILE	0	0.002	0.000	65.688	0.001	0.001	0.000	0.000	0.000	0.000
457	B	543	LYS	1	0.914	0.940	60.460	-0.007	-0.007	0.000	0.000	0.000	0.000
458	B	544	ARG	1	0.848	0.932	60.553	-0.007	-0.007	0.000	0.000	0.000	0.000
459	B	545	LYS	1	0.920	0.975	61.758	-0.008	-0.008	0.000	0.000	0.000	0.000
460	B	546	MET	0	-0.033	-0.026	62.368	0.001	0.001	0.000	0.000	0.000	0.000
461	B	547	LEU	0	0.069	0.046	56.275	0.001	0.001	0.000	0.000	0.000	0.000
462	B	548	LEU	0	0.007	0.003	59.156	0.001	0.001	0.000	0.000	0.000	0.000
463	B	549	ASN	0	-0.028	0.008	61.085	0.000	0.000	0.000	0.000	0.000	0.000
464	B	550	ILE	0	0.000	0.012	57.038	0.001	0.001	0.000	0.000	0.000	0.000
465	B	551	LEU	0	0.059	0.023	54.116	0.001	0.001	0.000	0.000	0.000	0.000
466	B	552	SER	0	-0.043	-0.049	57.551	0.000	0.000	0.000	0.000	0.000	0.000
467	B	553	LYS	1	0.756	0.872	59.502	-0.016	-0.016	0.000	0.000	0.000	0.000
468	B	554	GLU	-1	-0.747	-0.827	54.316	0.024	0.024	0.000	0.000	0.000	0.000
469	B	555	SER	0	-0.047	-0.025	55.806	0.000	0.000	0.000	0.000	0.000	0.000
470	B	556	VAL	0	0.016	0.000	56.095	0.000	0.000	0.000	0.000	0.000	0.000
471	B	557	ASN	0	-0.034	-0.034	53.119	0.001	0.001	0.000	0.000	0.000	0.000
472	B	558	LEU	0	0.009	-0.001	51.335	0.001	0.001	0.000	0.000	0.000	0.000
473	B	559	ALA	0	-0.039	-0.019	51.275	0.000	0.000	0.000	0.000	0.000	0.000
474	B	560	CYS	0	-0.053	-0.028	50.929	0.000	0.000	0.000	0.000	0.000	0.000
475	B	561	ASN	0	0.046	0.040	46.010	0.001	0.001	0.000	0.000	0.000	0.000
476	B	562	VAL	0	0.021	0.008	41.416	-0.002	-0.002	0.000	0.000	0.000	0.000
477	B	563	TYR	0	0.027	0.016	39.161	0.000	0.000	0.000	0.000	0.000	0.000
478	B	564	GLY	0	0.057	0.030	45.561	-0.002	-0.002	0.000	0.000	0.000	0.000
479	B	565	SER	0	-0.035	-0.023	47.719	-0.002	-0.002	0.000	0.000	0.000	0.000
480	B	566	HIS	0	0.034	0.018	44.313	-0.003	-0.003	0.000	0.000	0.000	0.000
481	B	567	ILE	0	0.002	0.006	48.659	-0.002	-0.002	0.000	0.000	0.000	0.000
482	B	568	MET	0	-0.031	-0.019	51.322	-0.001	-0.001	0.000	0.000	0.000	0.000
483	B	569	ASP	-1	-0.821	-0.905	51.268	0.014	0.014	0.000	0.000	0.000	0.000
484	B	570	LYS	1	0.935	0.981	49.718	-0.012	-0.012	0.000	0.000	0.000	0.000
485	B	571	LEU	0	-0.005	-0.008	54.144	-0.001	-0.001	0.000	0.000	0.000	0.000
486	B	572	TRP	0	0.008	0.003	57.187	-0.001	-0.001	0.000	0.000	0.000	0.000
487	B	573	GLU	-1	-0.849	-0.899	56.948	0.007	0.007	0.000	0.000	0.000	0.000
488	B	574	PHE	0	0.070	0.053	57.544	0.000	0.000	0.000	0.000	0.000	0.000
489	B	575	THR	0	-0.061	-0.024	59.604	0.000	0.000	0.000	0.000	0.000	0.000
490	B	576	ALA	0	0.026	0.009	62.562	0.000	0.000	0.000	0.000	0.000	0.000
491	B	577	LYS	1	0.865	0.943	64.669	-0.005	-0.005	0.000	0.000	0.000	0.000
492	B	578	LEU	0	-0.006	0.001	64.428	0.000	0.000	0.000	0.000	0.000	0.000
493	B	579	THR	0	0.057	0.031	66.863	0.001	0.001	0.000	0.000	0.000	0.000
494	B	580	LEU	0	-0.025	-0.002	68.447	0.000	0.000	0.000	0.000	0.000	0.000
495	B	581	TYR	0	-0.055	-0.066	63.989	0.000	0.000	0.000	0.000	0.000	0.000
496	B	582	LYS	1	0.902	0.972	62.663	-0.009	-0.009	0.000	0.000	0.000	0.000
497	B	583	GLU	-1	-0.835	-0.920	64.913	0.010	0.010	0.000	0.000	0.000	0.000
498	B	584	ARG	1	0.910	0.968	65.200	-0.012	-0.012	0.000	0.000	0.000	0.000
499	B	585	ILE	0	0.060	0.032	59.830	0.001	0.001	0.000	0.000	0.000	0.000
500	B	586	ALA	0	0.017	0.010	62.203	0.001	0.001	0.000	0.000	0.000	0.000
501	B	587	ARG	1	0.887	0.949	63.503	-0.012	-0.012	0.000	0.000	0.000	0.000
502	B	588	ALA	0	0.013	0.003	62.051	0.000	0.000	0.000	0.000	0.000	0.000
503	B	589	LEU	0	0.006	-0.002	57.469	0.001	0.001	0.000	0.000	0.000	0.000
504	B	590	VAL	0	-0.016	-0.006	60.770	0.000	0.000	0.000	0.000	0.000	0.000
505	B	591	LEU	0	-0.028	0.010	63.376	0.000	0.000	0.000	0.000	0.000	0.000
506	B	592	GLU	-1	-0.809	-0.888	59.045	0.022	0.022	0.000	0.000	0.000	0.000
507	B	593	THR	0	0.006	-0.044	59.299	0.001	0.001	0.000	0.000	0.000	0.000
508	B	594	GLU	-1	-1.004	-1.002	58.674	0.022	0.022	0.000	0.000	0.000	0.000
509	B	595	LYS	1	0.870	0.951	54.817	-0.023	-0.023	0.000	0.000	0.000	0.000
510	B	596	VAL	0	-0.015	0.000	54.573	0.001	0.001	0.000	0.000	0.000	0.000
511	B	597	LYS	1	0.834	0.879	54.187	-0.016	-0.016	0.000	0.000	0.000	0.000
512	B	598	ASN	0	-0.028	-0.011	52.700	0.001	0.001	0.000	0.000	0.000	0.000
513	B	599	SER	0	0.100	0.062	50.124	0.001	0.001	0.000	0.000	0.000	0.000
514	B	600	ILE	0	-0.019	-0.008	44.637	-0.002	-0.002	0.000	0.000	0.000	0.000
515	B	601	TYR	0	0.058	0.027	42.893	-0.001	-0.001	0.000	0.000	0.000	0.000
516	B	602	GLY	0	0.092	0.051	48.865	-0.002	-0.002	0.000	0.000	0.000	0.000
517	B	603	ARG	1	0.874	0.925	50.155	-0.025	-0.025	0.000	0.000	0.000	0.000
518	B	604	GLN	0	0.015	0.011	48.596	-0.001	-0.001	0.000	0.000	0.000	0.000
519	B	605	VAL	0	0.096	0.061	51.969	-0.001	-0.001	0.000	0.000	0.000	0.000
520	B	606	TRP	0	-0.034	-0.040	54.141	-0.001	-0.001	0.000	0.000	0.000	0.000
521	B	607	LYS	1	0.852	0.926	51.619	-0.017	-0.017	0.000	0.000	0.000	0.000
522	B	608	ASN	0	0.012	-0.004	51.765	-0.002	-0.002	0.000	0.000	0.000	0.000
523	B	609	TRP	0	0.007	0.001	56.208	-0.001	-0.001	0.000	0.000	0.000	0.000
524	B	610	LYS	1	0.805	0.906	57.984	-0.010	-0.010	0.000	0.000	0.000	0.000
525	B	611	LEU	0	0.056	0.019	59.419	-0.001	-0.001	0.000	0.000	0.000	0.000
526	B	612	GLU	-1	-0.788	-0.854	61.298	0.014	0.014	0.000	0.000	0.000	0.000
527	B	613	LEU	0	-0.001	-0.003	63.432	0.000	0.000	0.000	0.000	0.000	0.000
528	B	614	TYR	0	0.002	0.000	65.099	0.000	0.000	0.000	0.000	0.000	0.000
529	B	615	VAL	0	-0.033	-0.005	65.356	0.000	0.000	0.000	0.000	0.000	0.000
530	B	616	ARG	1	0.882	0.928	64.648	-0.012	-0.012	0.000	0.000	0.000	0.000
531	B	617	LYS	1	0.821	0.890	69.220	-0.007	-0.007	0.000	0.000	0.000	0.000
532	B	618	MET	0	0.082	0.053	70.088	0.000	0.000	0.000	0.000	0.000	0.000
533	B	619	TRP	0	0.039	0.009	71.242	0.000	0.000	0.000	0.000	0.000	0.000
534	B	620	ASP	-1	-0.813	-0.886	69.350	0.007	0.007	0.000	0.000	0.000	0.000
535	B	621	TRP	0	-0.023	-0.012	63.522	0.000	0.000	0.000	0.000	0.000	0.000
536	B	622	LYS	1	0.841	0.891	67.849	-0.009	-0.009	0.000	0.000	0.000	0.000
537	B	623	LYS	1	0.792	0.885	69.790	-0.005	-0.005	0.000	0.000	0.000	0.000
538	B	624	LEU	0	0.030	0.020	63.850	0.000	0.000	0.000	0.000	0.000	0.000
539	B	625	ILE	0	-0.025	-0.003	66.252	0.000	0.000	0.000	0.000	0.000	0.000
540	B	626	LYS	1	0.844	0.901	67.293	-0.006	-0.006	0.000	0.000	0.000	0.000
541	B	627	GLU	-1	-0.788	-0.881	67.319	0.005	0.005	0.000	0.000	0.000	0.000
542	B	628	GLN	0	0.051	0.036	60.905	0.000	0.000	0.000	0.000	0.000	0.000
543	B	629	GLU	-1	-0.853	-0.934	65.215	0.006	0.006	0.000	0.000	0.000	0.000
544	B	630	PHE	0	-0.073	-0.037	67.341	0.000	0.000	0.000	0.000	0.000	0.000
545	B	631	GLU	-1	-0.947	-0.963	62.050	0.004	0.004	0.000	0.000	0.000	0.000
546	B	632	ILE	0	-0.019	-0.004	61.073	0.000	0.000	0.000	0.000	0.000	0.000
547	B	633	PHE	0	-0.055	-0.027	63.960	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)