FMO DATABASE

FMODB ID: YVKY2

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

FMO calculation

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

Total energy (hartree)

FMO2-HF: Electronic energy	-11129696.447065
FMO2-HF: Nuclear repulsion	10907217.882069
FMO2-HF: Total energy	-222478.564996
FMO2-MP2: Total energy	-223129.629348

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.
-5.071	-2.59	3.352	-2.56	-3.271	-0.023

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 : -0.006 / 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	-0.845	-0.925	2.416	-5.623	-3.871	3.328	-2.364	-2.716	-0.023
4	B	51	ALA	0	-0.021	-0.009	5.145	1.077	1.170	-0.001	-0.008	-0.083	0.000
5	B	52	SER	0	-0.038	-0.018	5.822	-0.237	-0.237	0.000	0.000	0.000	0.000
6	B	53	PHE	0	0.053	0.013	5.240	-0.041	-0.041	0.000	0.000	0.000	0.000
7	B	54	GLY	0	-0.014	0.011	9.698	0.008	0.008	0.000	0.000	0.000	0.000
8	B	55	VAL	0	-0.006	-0.013	10.404	0.190	0.190	0.000	0.000	0.000	0.000
9	B	56	LEU	0	0.001	0.010	12.960	-0.086	-0.086	0.000	0.000	0.000	0.000
10	B	57	ASP	-1	-0.839	-0.916	16.055	0.265	0.265	0.000	0.000	0.000	0.000
11	B	58	ARG	1	0.828	0.874	19.170	-0.189	-0.189	0.000	0.000	0.000	0.000
12	B	59	GLU	-1	-0.827	-0.897	21.743	0.171	0.171	0.000	0.000	0.000	0.000
13	B	60	GLU	-1	-0.752	-0.868	18.461	0.212	0.212	0.000	0.000	0.000	0.000
14	B	61	LEU	0	-0.059	-0.034	16.243	-0.001	-0.001	0.000	0.000	0.000	0.000
15	B	62	GLU	-1	-0.807	-0.884	20.003	0.201	0.201	0.000	0.000	0.000	0.000
16	B	63	TYR	0	0.017	0.023	23.273	-0.013	-0.013	0.000	0.000	0.000	0.000
17	B	64	PHE	0	0.042	0.005	19.959	-0.004	-0.004	0.000	0.000	0.000	0.000
18	B	65	LYS	1	0.831	0.903	21.298	-0.220	-0.220	0.000	0.000	0.000	0.000
19	B	66	GLN	0	-0.018	0.000	22.511	-0.018	-0.018	0.000	0.000	0.000	0.000
20	B	67	ALA	0	0.034	0.030	23.933	-0.012	-0.012	0.000	0.000	0.000	0.000
21	B	68	GLU	-1	-0.843	-0.944	20.285	0.212	0.212	0.000	0.000	0.000	0.000
22	B	69	SER	0	-0.060	-0.025	24.158	-0.008	-0.008	0.000	0.000	0.000	0.000
23	B	70	THR	0	-0.027	-0.043	26.932	-0.011	-0.011	0.000	0.000	0.000	0.000
24	B	71	LEU	0	-0.029	0.001	25.306	-0.008	-0.008	0.000	0.000	0.000	0.000
25	B	72	GLN	0	-0.107	-0.076	23.765	-0.009	-0.009	0.000	0.000	0.000	0.000
26	B	73	LEU	0	-0.031	-0.018	28.104	-0.005	-0.005	0.000	0.000	0.000	0.000
27	B	74	ASP	-1	-0.785	-0.873	30.407	0.075	0.075	0.000	0.000	0.000	0.000
28	B	75	ALA	0	-0.039	0.005	32.615	-0.006	-0.006	0.000	0.000	0.000	0.000
29	B	76	PHE	0	-0.029	-0.013	31.004	0.000	0.000	0.000	0.000	0.000	0.000
30	B	77	GLU	-1	-0.953	-0.978	36.734	0.045	0.045	0.000	0.000	0.000	0.000
31	B	78	ALA	0	-0.040	-0.015	38.691	-0.004	-0.004	0.000	0.000	0.000	0.000
32	B	79	PRO	0	-0.019	-0.007	36.061	0.004	0.004	0.000	0.000	0.000	0.000
33	B	80	GLU	-1	-0.845	-0.946	35.183	0.035	0.035	0.000	0.000	0.000	0.000
34	B	81	GLU	-1	-0.883	-0.925	35.742	0.054	0.054	0.000	0.000	0.000	0.000
35	B	82	LYS	1	0.808	0.897	29.821	-0.069	-0.069	0.000	0.000	0.000	0.000
36	B	83	PHE	0	-0.011	-0.005	30.046	0.004	0.004	0.000	0.000	0.000	0.000
37	B	84	GLN	0	-0.030	-0.026	31.018	0.001	0.001	0.000	0.000	0.000	0.000
38	B	85	PHE	0	-0.007	0.008	28.235	0.002	0.002	0.000	0.000	0.000	0.000
39	B	86	VAL	0	0.020	-0.006	25.774	0.006	0.006	0.000	0.000	0.000	0.000
40	B	87	THR	0	-0.012	-0.013	26.523	0.001	0.001	0.000	0.000	0.000	0.000
41	B	88	SER	0	0.010	0.005	27.716	-0.002	-0.002	0.000	0.000	0.000	0.000
42	B	89	ILE	0	-0.061	-0.023	22.739	0.008	0.008	0.000	0.000	0.000	0.000
43	B	90	ILE	0	-0.020	-0.023	23.093	0.008	0.008	0.000	0.000	0.000	0.000
44	B	91	GLU	-1	-0.948	-0.972	23.712	0.041	0.041	0.000	0.000	0.000	0.000
45	B	92	GLU	-1	-0.844	-0.907	23.496	0.127	0.127	0.000	0.000	0.000	0.000
46	B	93	ALA	0	-0.030	-0.025	19.815	0.011	0.011	0.000	0.000	0.000	0.000
47	B	94	LYS	1	0.823	0.913	19.847	-0.016	-0.016	0.000	0.000	0.000	0.000
48	B	95	GLY	0	-0.041	-0.019	20.325	0.002	0.002	0.000	0.000	0.000	0.000
49	B	96	LYS	1	0.734	0.863	17.098	-0.133	-0.133	0.000	0.000	0.000	0.000
50	B	97	GLU	-1	-0.747	-0.879	15.879	0.087	0.087	0.000	0.000	0.000	0.000
51	B	98	LEU	0	-0.008	-0.012	11.545	0.026	0.026	0.000	0.000	0.000	0.000
52	B	99	LYS	1	0.835	0.922	11.083	-0.172	-0.172	0.000	0.000	0.000	0.000
53	B	100	LEU	0	-0.008	0.009	12.346	0.105	0.105	0.000	0.000	0.000	0.000
54	B	101	VAL	0	-0.004	0.012	10.516	0.050	0.050	0.000	0.000	0.000	0.000
55	B	102	THR	0	-0.027	-0.027	7.223	0.085	0.085	0.000	0.000	0.000	0.000
56	B	103	SER	0	0.027	0.028	8.640	0.367	0.367	0.000	0.000	0.000	0.000
57	B	104	GLN	0	0.016	0.013	10.951	-0.010	-0.010	0.000	0.000	0.000	0.000
58	B	105	ILE	0	-0.041	-0.021	12.524	-0.065	-0.065	0.000	0.000	0.000	0.000
59	B	106	THR	0	0.022	-0.003	14.712	-0.038	-0.038	0.000	0.000	0.000	0.000
60	B	107	SER	0	-0.017	-0.002	12.064	-0.060	-0.060	0.000	0.000	0.000	0.000
61	B	108	LYS	1	0.931	0.971	14.209	-0.305	-0.305	0.000	0.000	0.000	0.000
62	B	109	LEU	0	0.078	0.050	17.456	-0.030	-0.030	0.000	0.000	0.000	0.000
63	B	110	MET	0	-0.009	-0.009	15.564	-0.031	-0.031	0.000	0.000	0.000	0.000
64	B	111	GLU	-1	-0.900	-0.949	16.638	0.140	0.140	0.000	0.000	0.000	0.000
65	B	112	ARG	1	0.776	0.867	18.499	-0.124	-0.124	0.000	0.000	0.000	0.000
66	B	113	VAL	0	0.035	0.013	21.055	-0.016	-0.016	0.000	0.000	0.000	0.000
67	B	114	ILE	0	-0.017	-0.012	18.379	-0.017	-0.017	0.000	0.000	0.000	0.000
68	B	115	LEU	0	-0.027	-0.023	21.698	-0.015	-0.015	0.000	0.000	0.000	0.000
69	B	116	GLU	-1	-0.835	-0.881	24.154	0.072	0.072	0.000	0.000	0.000	0.000
70	B	117	CYS	0	-0.036	0.009	24.779	-0.002	-0.002	0.000	0.000	0.000	0.000
71	B	118	ASP	-1	-0.752	-0.871	26.916	0.008	0.008	0.000	0.000	0.000	0.000
72	B	119	GLU	-1	-0.806	-0.876	27.129	0.003	0.003	0.000	0.000	0.000	0.000
73	B	120	THR	0	-0.032	-0.032	27.447	-0.008	-0.008	0.000	0.000	0.000	0.000
74	B	121	GLN	0	0.022	-0.002	25.512	-0.002	-0.002	0.000	0.000	0.000	0.000
75	B	122	LEU	0	-0.017	0.011	21.872	0.000	0.000	0.000	0.000	0.000	0.000
76	B	123	LYS	1	0.840	0.892	22.373	0.022	0.022	0.000	0.000	0.000	0.000
77	B	124	ASP	-1	-0.869	-0.918	23.065	-0.007	-0.007	0.000	0.000	0.000	0.000
78	B	125	ILE	0	0.037	0.017	18.169	-0.006	-0.006	0.000	0.000	0.000	0.000
79	B	126	PHE	0	-0.011	0.005	18.402	-0.013	-0.013	0.000	0.000	0.000	0.000
80	B	127	GLN	0	-0.019	-0.023	18.429	-0.026	-0.026	0.000	0.000	0.000	0.000
81	B	128	SER	0	-0.073	-0.046	17.782	-0.012	-0.012	0.000	0.000	0.000	0.000
82	B	129	PHE	0	0.026	-0.004	13.991	0.001	0.001	0.000	0.000	0.000	0.000
83	B	130	ASN	0	-0.004	-0.007	14.537	-0.054	-0.054	0.000	0.000	0.000	0.000
84	B	131	GLY	0	-0.045	-0.019	15.420	0.013	0.013	0.000	0.000	0.000	0.000
85	B	132	VAL	0	-0.023	-0.010	10.410	-0.082	-0.082	0.000	0.000	0.000	0.000
86	B	133	PHE	0	0.051	0.028	10.116	-0.060	-0.060	0.000	0.000	0.000	0.000
87	B	134	PHE	0	-0.017	-0.021	8.509	-0.009	-0.009	0.000	0.000	0.000	0.000
88	B	135	GLY	0	0.054	0.024	6.257	-0.127	-0.127	0.000	0.000	0.000	0.000
89	B	136	LEU	0	0.013	-0.003	5.562	-0.029	-0.029	0.000	0.000	0.000	0.000
90	B	137	SER	0	-0.002	-0.011	7.668	0.158	0.158	0.000	0.000	0.000	0.000
91	B	138	CYS	0	-0.105	-0.043	4.459	0.116	0.141	-0.001	-0.009	-0.016	0.000
92	B	139	HIS	0	0.060	0.041	3.253	-0.295	0.274	0.028	-0.157	-0.440	0.000
93	B	140	LYS	1	0.898	0.952	4.197	-1.226	-1.175	-0.001	-0.015	-0.034	0.000
94	B	141	TYR	0	-0.044	-0.048	6.246	-0.186	-0.186	0.000	0.000	0.000	0.000
95	B	142	ALA	0	0.075	0.036	7.662	-0.127	-0.127	0.000	0.000	0.000	0.000
96	B	143	SER	0	-0.042	-0.015	8.059	-0.095	-0.095	0.000	0.000	0.000	0.000
97	B	144	HIS	0	-0.004	-0.003	9.955	-0.093	-0.093	0.000	0.000	0.000	0.000
98	B	145	VAL	0	0.046	0.027	12.625	-0.032	-0.032	0.000	0.000	0.000	0.000
99	B	146	LEU	0	-0.006	0.007	10.857	-0.036	-0.036	0.000	0.000	0.000	0.000
100	B	147	GLU	-1	-0.907	-0.959	14.101	-0.031	-0.031	0.000	0.000	0.000	0.000
101	B	148	THR	0	-0.032	-0.025	16.337	-0.018	-0.018	0.000	0.000	0.000	0.000
102	B	149	LEU	0	0.013	0.008	16.248	-0.009	-0.009	0.000	0.000	0.000	0.000
103	B	150	PHE	0	-0.009	-0.007	15.056	-0.012	-0.012	0.000	0.000	0.000	0.000
104	B	151	VAL	0	0.004	-0.001	19.721	-0.006	-0.006	0.000	0.000	0.000	0.000
105	B	152	ARG	1	0.829	0.894	22.049	-0.033	-0.033	0.000	0.000	0.000	0.000
106	B	153	SER	0	-0.027	-0.035	21.282	-0.006	-0.006	0.000	0.000	0.000	0.000
107	B	154	ALA	0	-0.008	-0.002	23.739	-0.004	-0.004	0.000	0.000	0.000	0.000
108	B	155	ALA	0	-0.004	-0.004	25.683	-0.001	-0.001	0.000	0.000	0.000	0.000
109	B	156	LEU	0	-0.001	0.009	26.551	-0.001	-0.001	0.000	0.000	0.000	0.000
110	B	157	VAL	0	-0.001	-0.009	26.322	-0.002	-0.002	0.000	0.000	0.000	0.000
111	B	158	GLU	-1	-0.770	-0.870	29.106	-0.016	-0.016	0.000	0.000	0.000	0.000
112	B	159	ARG	1	0.815	0.868	31.573	0.001	0.001	0.000	0.000	0.000	0.000
113	B	160	GLU	-1	-0.769	-0.887	30.045	-0.037	-0.037	0.000	0.000	0.000	0.000
114	B	161	LEU	0	-0.048	-0.014	32.898	-0.001	-0.001	0.000	0.000	0.000	0.000
115	B	162	LEU	0	-0.044	-0.021	34.984	0.001	0.001	0.000	0.000	0.000	0.000
116	B	163	THR	0	-0.095	-0.043	36.905	0.004	0.004	0.000	0.000	0.000	0.000
117	B	164	PRO	0	-0.016	0.014	37.358	0.001	0.001	0.000	0.000	0.000	0.000
118	B	176	VAL	0	0.011	0.000	26.826	0.001	0.001	0.000	0.000	0.000	0.000
119	B	177	THR	0	0.023	0.022	29.276	0.002	0.002	0.000	0.000	0.000	0.000
120	B	178	MET	0	0.026	0.007	22.613	-0.003	-0.003	0.000	0.000	0.000	0.000
121	B	179	GLU	-1	-0.851	-0.896	25.320	-0.069	-0.069	0.000	0.000	0.000	0.000
122	B	180	ASN	0	-0.035	-0.030	25.954	-0.014	-0.014	0.000	0.000	0.000	0.000
123	B	181	MET	0	-0.022	0.007	22.533	-0.010	-0.010	0.000	0.000	0.000	0.000
124	B	182	PHE	0	0.034	0.011	20.465	-0.018	-0.018	0.000	0.000	0.000	0.000
125	B	183	LEU	0	0.005	-0.002	21.472	-0.017	-0.017	0.000	0.000	0.000	0.000
126	B	184	PHE	0	-0.037	-0.007	18.737	-0.016	-0.016	0.000	0.000	0.000	0.000
127	B	185	MET	0	0.007	0.019	16.242	-0.018	-0.018	0.000	0.000	0.000	0.000
128	B	186	LEU	0	0.017	-0.004	17.361	-0.035	-0.035	0.000	0.000	0.000	0.000
129	B	187	ASN	0	-0.047	-0.023	18.845	-0.024	-0.024	0.000	0.000	0.000	0.000
130	B	188	GLU	-1	-0.795	-0.895	14.002	-0.348	-0.348	0.000	0.000	0.000	0.000
131	B	189	LEU	0	-0.020	-0.022	12.622	-0.078	-0.078	0.000	0.000	0.000	0.000
132	B	190	LYS	1	0.840	0.902	15.502	0.133	0.133	0.000	0.000	0.000	0.000
133	B	191	PRO	0	-0.030	-0.007	16.058	-0.003	-0.003	0.000	0.000	0.000	0.000
134	B	192	HIS	1	0.853	0.925	11.901	0.507	0.507	0.000	0.000	0.000	0.000
135	B	193	LEU	0	0.071	0.044	13.309	-0.031	-0.031	0.000	0.000	0.000	0.000
136	B	194	LYS	1	0.934	0.969	15.102	0.266	0.266	0.000	0.000	0.000	0.000
137	B	195	THR	0	-0.012	-0.009	9.880	0.044	0.044	0.000	0.000	0.000	0.000
138	B	196	MET	0	-0.010	-0.003	10.534	-0.046	-0.046	0.000	0.000	0.000	0.000
139	B	197	MET	0	-0.013	0.012	11.654	0.043	0.043	0.000	0.000	0.000	0.000
140	B	198	ASN	0	-0.039	-0.026	13.017	0.032	0.032	0.000	0.000	0.000	0.000
141	B	199	HIS	0	0.011	0.019	4.555	0.356	0.347	-0.001	-0.007	0.018	0.000
142	B	200	GLN	0	-0.018	-0.013	7.317	0.132	0.132	0.000	0.000	0.000	0.000
143	B	201	TYR	0	-0.026	0.000	4.819	0.252	0.252	0.000	0.000	0.000	0.000
144	B	202	ALA	0	0.087	0.026	8.222	0.033	0.033	0.000	0.000	0.000	0.000
145	B	203	SER	0	-0.041	-0.017	9.975	0.047	0.047	0.000	0.000	0.000	0.000
146	B	204	HIS	0	-0.074	-0.034	11.933	0.038	0.038	0.000	0.000	0.000	0.000
147	B	205	VAL	0	0.109	0.049	11.267	0.004	0.004	0.000	0.000	0.000	0.000
148	B	206	LEU	0	-0.040	-0.009	14.148	0.005	0.005	0.000	0.000	0.000	0.000
149	B	207	ARG	1	0.844	0.921	15.066	0.105	0.105	0.000	0.000	0.000	0.000
150	B	208	LEU	0	0.036	0.027	17.486	0.005	0.005	0.000	0.000	0.000	0.000
151	B	209	LEU	0	0.021	0.002	16.038	0.005	0.005	0.000	0.000	0.000	0.000
152	B	210	ILE	0	0.003	-0.004	19.780	0.006	0.006	0.000	0.000	0.000	0.000
153	B	211	LEU	0	-0.051	-0.003	22.084	0.007	0.007	0.000	0.000	0.000	0.000
154	B	212	ILE	0	0.031	0.019	21.054	0.005	0.005	0.000	0.000	0.000	0.000
155	B	213	LEU	0	-0.049	-0.019	22.341	0.004	0.004	0.000	0.000	0.000	0.000
156	B	214	SER	0	-0.076	-0.061	25.656	0.002	0.002	0.000	0.000	0.000	0.000
157	B	215	SER	0	-0.044	-0.033	27.998	0.003	0.003	0.000	0.000	0.000	0.000
158	B	216	LYS	1	0.828	0.914	26.807	0.052	0.052	0.000	0.000	0.000	0.000
159	B	217	THR	0	-0.008	-0.014	27.876	0.002	0.002	0.000	0.000	0.000	0.000
160	B	218	LEU	0	-0.021	-0.003	23.522	-0.005	-0.005	0.000	0.000	0.000	0.000
161	B	219	PRO	0	0.010	-0.004	20.451	0.004	0.004	0.000	0.000	0.000	0.000
162	B	220	ASN	0	0.014	0.020	21.612	-0.004	-0.004	0.000	0.000	0.000	0.000
163	B	249	ASN	0	-0.015	0.000	29.057	-0.001	-0.001	0.000	0.000	0.000	0.000
164	B	250	LYS	1	0.828	0.887	29.340	0.007	0.007	0.000	0.000	0.000	0.000
165	B	251	VAL	0	0.027	0.033	29.017	-0.001	-0.001	0.000	0.000	0.000	0.000
166	B	252	TYR	0	0.026	0.015	27.631	0.005	0.005	0.000	0.000	0.000	0.000
167	B	253	GLN	0	-0.042	-0.016	30.260	-0.006	-0.006	0.000	0.000	0.000	0.000
168	B	254	THR	0	-0.007	-0.008	27.959	-0.001	-0.001	0.000	0.000	0.000	0.000
169	B	255	PRO	0	0.034	0.029	29.664	0.002	0.002	0.000	0.000	0.000	0.000
170	B	256	GLU	-1	-0.778	-0.891	31.345	-0.062	-0.062	0.000	0.000	0.000	0.000
171	B	257	SER	0	-0.046	-0.049	29.587	-0.004	-0.004	0.000	0.000	0.000	0.000
172	B	258	PHE	0	0.073	0.029	25.771	-0.008	-0.008	0.000	0.000	0.000	0.000
173	B	259	LYS	1	0.847	0.921	27.664	0.051	0.051	0.000	0.000	0.000	0.000
174	B	260	SER	0	-0.009	-0.010	30.089	-0.003	-0.003	0.000	0.000	0.000	0.000
175	B	261	GLU	-1	-0.816	-0.920	24.375	-0.128	-0.128	0.000	0.000	0.000	0.000
176	B	262	LEU	0	0.004	0.014	24.424	-0.012	-0.012	0.000	0.000	0.000	0.000
177	B	263	ARG	1	0.894	0.950	25.992	0.084	0.084	0.000	0.000	0.000	0.000
178	B	264	ASP	-1	-0.858	-0.903	25.172	-0.148	-0.148	0.000	0.000	0.000	0.000
179	B	265	ILE	0	0.042	0.028	20.753	-0.010	-0.010	0.000	0.000	0.000	0.000
180	B	266	ILE	0	-0.021	-0.008	23.169	-0.009	-0.009	0.000	0.000	0.000	0.000
181	B	267	THR	0	-0.048	-0.052	25.220	-0.003	-0.003	0.000	0.000	0.000	0.000
182	B	268	THR	0	-0.005	-0.001	21.991	-0.002	-0.002	0.000	0.000	0.000	0.000
183	B	269	LEU	0	-0.025	-0.018	18.742	-0.010	-0.010	0.000	0.000	0.000	0.000
184	B	270	TYR	0	0.000	0.001	22.708	-0.002	-0.002	0.000	0.000	0.000	0.000
185	B	271	LYS	1	0.912	0.966	26.098	0.113	0.113	0.000	0.000	0.000	0.000
186	B	272	GLY	0	-0.013	0.004	22.278	-0.002	-0.002	0.000	0.000	0.000	0.000
187	B	273	PHE	0	-0.056	-0.052	19.141	-0.019	-0.019	0.000	0.000	0.000	0.000
188	B	274	THR	0	-0.043	-0.034	24.164	0.010	0.010	0.000	0.000	0.000	0.000
189	B	275	ASN	0	-0.066	-0.033	25.416	0.000	0.000	0.000	0.000	0.000	0.000
190	B	276	GLY	0	0.094	0.056	27.435	0.005	0.005	0.000	0.000	0.000	0.000
191	B	277	ALA	0	-0.043	-0.018	29.584	-0.005	-0.005	0.000	0.000	0.000	0.000
192	B	278	GLU	-1	-0.870	-0.918	32.735	-0.071	-0.071	0.000	0.000	0.000	0.000
193	B	279	SER	0	0.016	0.005	35.768	-0.001	-0.001	0.000	0.000	0.000	0.000
194	B	280	ARG	1	0.851	0.909	34.426	0.072	0.072	0.000	0.000	0.000	0.000
195	B	281	SER	0	-0.038	-0.044	36.171	0.000	0.000	0.000	0.000	0.000	0.000
196	B	282	ASP	-1	-0.849	-0.913	36.003	-0.083	-0.083	0.000	0.000	0.000	0.000
197	B	283	ILE	0	-0.057	-0.011	30.741	-0.005	-0.005	0.000	0.000	0.000	0.000
198	B	284	SER	0	0.041	0.024	31.147	0.004	0.004	0.000	0.000	0.000	0.000
199	B	285	GLN	0	0.099	0.019	32.039	-0.007	-0.007	0.000	0.000	0.000	0.000
200	B	286	SER	0	0.015	0.022	29.709	0.002	0.002	0.000	0.000	0.000	0.000
201	B	287	THR	0	-0.005	0.003	27.019	-0.005	-0.005	0.000	0.000	0.000	0.000
202	B	288	ILE	0	0.013	0.012	27.484	-0.004	-0.004	0.000	0.000	0.000	0.000
203	B	289	THR	0	-0.037	-0.028	28.083	0.002	0.002	0.000	0.000	0.000	0.000
204	B	290	LYS	1	0.811	0.902	22.173	0.150	0.150	0.000	0.000	0.000	0.000
205	B	291	PHE	0	0.031	0.008	22.762	-0.008	-0.008	0.000	0.000	0.000	0.000
206	B	292	ARG	1	0.823	0.902	24.758	0.070	0.070	0.000	0.000	0.000	0.000
207	B	293	GLU	-1	-0.825	-0.884	21.839	-0.139	-0.139	0.000	0.000	0.000	0.000
208	B	294	TYR	0	0.023	-0.004	17.442	-0.001	-0.001	0.000	0.000	0.000	0.000
209	B	295	SER	0	-0.055	-0.043	21.118	0.004	0.004	0.000	0.000	0.000	0.000
210	B	296	VAL	0	0.015	0.018	23.199	0.011	0.011	0.000	0.000	0.000	0.000
211	B	297	ASP	-1	-0.801	-0.898	16.434	-0.164	-0.164	0.000	0.000	0.000	0.000
212	B	298	LYS	1	0.947	0.966	14.341	0.068	0.068	0.000	0.000	0.000	0.000
213	B	299	VAL	0	-0.055	-0.008	12.754	0.018	0.018	0.000	0.000	0.000	0.000
214	B	300	ALA	0	0.075	0.031	15.831	0.000	0.000	0.000	0.000	0.000	0.000
215	B	301	SER	0	-0.011	-0.001	17.538	0.012	0.012	0.000	0.000	0.000	0.000
216	B	302	PRO	0	0.020	-0.011	18.698	0.004	0.004	0.000	0.000	0.000	0.000
217	B	303	VAL	0	-0.011	0.000	16.596	0.005	0.005	0.000	0.000	0.000	0.000
218	B	304	ILE	0	-0.001	-0.003	19.988	0.004	0.004	0.000	0.000	0.000	0.000
219	B	305	GLN	0	-0.051	-0.021	22.862	0.012	0.012	0.000	0.000	0.000	0.000
220	B	306	LEU	0	0.010	0.011	21.572	0.005	0.005	0.000	0.000	0.000	0.000
221	B	307	ILE	0	0.018	0.006	21.037	0.003	0.003	0.000	0.000	0.000	0.000
222	B	308	ILE	0	0.007	0.002	25.017	0.005	0.005	0.000	0.000	0.000	0.000
223	B	309	GLN	0	0.004	0.020	27.701	0.006	0.006	0.000	0.000	0.000	0.000
224	B	310	VAL	0	-0.015	-0.008	25.937	0.006	0.006	0.000	0.000	0.000	0.000
225	B	311	GLU	-1	-0.784	-0.886	28.713	-0.085	-0.085	0.000	0.000	0.000	0.000
226	B	312	GLY	0	-0.042	-0.038	29.971	0.002	0.002	0.000	0.000	0.000	0.000
227	B	313	ILE	0	-0.002	-0.001	30.229	0.005	0.005	0.000	0.000	0.000	0.000
228	B	314	PHE	0	0.004	-0.007	29.101	0.003	0.003	0.000	0.000	0.000	0.000
229	B	315	ASP	-1	-0.756	-0.839	32.757	-0.071	-0.071	0.000	0.000	0.000	0.000
230	B	316	ARG	1	0.941	0.966	34.671	0.052	0.052	0.000	0.000	0.000	0.000
231	B	317	ASP	-1	-0.861	-0.913	36.881	-0.054	-0.054	0.000	0.000	0.000	0.000
232	B	318	ARG	1	0.784	0.905	33.262	0.057	0.057	0.000	0.000	0.000	0.000
233	B	319	SER	0	0.038	-0.005	30.828	0.001	0.001	0.000	0.000	0.000	0.000
234	B	320	PHE	0	0.013	-0.010	24.083	-0.002	-0.002	0.000	0.000	0.000	0.000
235	B	321	TRP	0	-0.011	0.006	29.138	0.001	0.001	0.000	0.000	0.000	0.000
236	B	322	ARG	1	0.830	0.889	31.673	0.060	0.060	0.000	0.000	0.000	0.000
237	B	323	LEU	0	-0.027	0.012	26.846	0.001	0.001	0.000	0.000	0.000	0.000
238	B	324	VAL	0	-0.007	0.014	27.674	-0.003	-0.003	0.000	0.000	0.000	0.000
239	B	325	PHE	0	-0.018	-0.002	30.420	0.004	0.004	0.000	0.000	0.000	0.000
240	B	326	ASN	0	-0.013	-0.012	34.181	-0.005	-0.005	0.000	0.000	0.000	0.000
241	B	327	THR	0	-0.046	-0.044	37.616	0.001	0.001	0.000	0.000	0.000	0.000
242	B	328	ALA	0	0.009	0.020	40.611	0.001	0.001	0.000	0.000	0.000	0.000
243	B	329	ASP	-1	-0.801	-0.873	43.327	-0.031	-0.031	0.000	0.000	0.000	0.000
244	B	330	GLU	-1	-0.878	-0.929	44.747	-0.037	-0.037	0.000	0.000	0.000	0.000
245	B	331	LYS	1	0.844	0.899	42.501	0.027	0.027	0.000	0.000	0.000	0.000
246	B	332	ASP	-1	-0.775	-0.846	38.391	-0.054	-0.054	0.000	0.000	0.000	0.000
247	B	333	PRO	0	0.042	0.013	39.132	-0.001	-0.001	0.000	0.000	0.000	0.000
248	B	334	LYS	1	0.875	0.901	34.772	0.056	0.056	0.000	0.000	0.000	0.000
249	B	335	GLU	-1	-0.771	-0.826	34.315	-0.052	-0.052	0.000	0.000	0.000	0.000
250	B	336	GLU	-1	-0.793	-0.887	35.524	-0.031	-0.031	0.000	0.000	0.000	0.000
251	B	337	SER	0	0.000	-0.009	34.453	0.002	0.002	0.000	0.000	0.000	0.000
252	B	338	PHE	0	-0.012	-0.001	27.976	0.000	0.000	0.000	0.000	0.000	0.000
253	B	339	LEU	0	0.014	-0.006	32.142	0.001	0.001	0.000	0.000	0.000	0.000
254	B	340	GLU	-1	-0.730	-0.840	34.399	-0.021	-0.021	0.000	0.000	0.000	0.000
255	B	341	TYR	0	-0.051	-0.012	25.953	0.001	0.001	0.000	0.000	0.000	0.000
256	B	342	LEU	0	-0.020	-0.012	28.480	0.003	0.003	0.000	0.000	0.000	0.000
257	B	343	LEU	0	-0.057	-0.025	31.028	0.004	0.004	0.000	0.000	0.000	0.000
258	B	344	SER	0	-0.032	-0.030	32.211	0.004	0.004	0.000	0.000	0.000	0.000
259	B	345	ASP	-1	-0.770	-0.840	25.942	-0.036	-0.036	0.000	0.000	0.000	0.000
260	B	346	PRO	0	0.014	-0.004	25.278	-0.001	-0.001	0.000	0.000	0.000	0.000
261	B	347	VAL	0	0.000	0.005	21.692	0.001	0.001	0.000	0.000	0.000	0.000
262	B	348	GLY	0	0.013	-0.013	24.780	-0.005	-0.005	0.000	0.000	0.000	0.000
263	B	349	SER	0	0.043	0.014	27.588	0.000	0.000	0.000	0.000	0.000	0.000
264	B	350	HIS	0	-0.041	-0.017	25.941	-0.001	-0.001	0.000	0.000	0.000	0.000
265	B	351	PHE	0	-0.021	-0.011	24.970	-0.002	-0.002	0.000	0.000	0.000	0.000
266	B	352	LEU	0	-0.020	-0.022	27.332	-0.001	-0.001	0.000	0.000	0.000	0.000
267	B	353	GLU	-1	-0.818	-0.891	30.339	-0.010	-0.010	0.000	0.000	0.000	0.000
268	B	354	ASN	0	-0.011	0.000	26.687	-0.002	-0.002	0.000	0.000	0.000	0.000
269	B	355	VAL	0	0.010	0.006	29.336	-0.001	-0.001	0.000	0.000	0.000	0.000
270	B	356	ILE	0	-0.003	-0.010	30.816	0.000	0.000	0.000	0.000	0.000	0.000
271	B	357	GLY	0	0.008	0.021	33.228	0.001	0.001	0.000	0.000	0.000	0.000
272	B	358	SER	0	-0.090	-0.045	31.412	-0.002	-0.002	0.000	0.000	0.000	0.000
273	B	359	ALA	0	-0.034	0.001	33.717	-0.002	-0.002	0.000	0.000	0.000	0.000
274	B	360	ARG	1	0.801	0.902	35.316	0.052	0.052	0.000	0.000	0.000	0.000
275	B	361	LEU	0	0.045	0.031	38.696	-0.001	-0.001	0.000	0.000	0.000	0.000
276	B	362	LYS	1	0.986	0.984	41.245	0.031	0.031	0.000	0.000	0.000	0.000
277	B	363	TYR	0	-0.008	-0.014	37.100	0.000	0.000	0.000	0.000	0.000	0.000
278	B	364	VAL	0	0.056	0.043	37.203	-0.001	-0.001	0.000	0.000	0.000	0.000
279	B	365	GLU	-1	-0.853	-0.937	39.463	-0.023	-0.023	0.000	0.000	0.000	0.000
280	B	366	ARG	1	0.769	0.863	38.530	0.044	0.044	0.000	0.000	0.000	0.000
281	B	367	LEU	0	0.017	0.009	35.536	0.001	0.001	0.000	0.000	0.000	0.000
282	B	368	TYR	0	0.021	-0.001	39.829	0.001	0.001	0.000	0.000	0.000	0.000
283	B	369	ARG	1	0.789	0.863	41.979	0.030	0.030	0.000	0.000	0.000	0.000
284	B	370	LEU	0	-0.040	-0.005	42.256	0.001	0.001	0.000	0.000	0.000	0.000
285	B	371	TYR	0	-0.005	-0.035	39.177	0.000	0.000	0.000	0.000	0.000	0.000
286	B	372	MET	0	-0.020	-0.001	36.717	0.002	0.002	0.000	0.000	0.000	0.000
287	B	373	LYS	1	0.840	0.918	42.246	0.019	0.019	0.000	0.000	0.000	0.000
288	B	374	ASP	-1	-0.880	-0.937	45.811	-0.018	-0.018	0.000	0.000	0.000	0.000
289	B	375	ARG	1	0.724	0.824	38.790	0.025	0.025	0.000	0.000	0.000	0.000
290	B	376	ILE	0	0.033	0.031	41.965	0.001	0.001	0.000	0.000	0.000	0.000
291	B	377	VAL	0	0.054	0.028	43.110	0.001	0.001	0.000	0.000	0.000	0.000
292	B	378	LYS	1	0.909	0.954	43.131	0.014	0.014	0.000	0.000	0.000	0.000
293	B	379	LEU	0	-0.013	-0.007	38.167	0.001	0.001	0.000	0.000	0.000	0.000
294	B	380	ALA	0	0.009	0.000	38.823	0.001	0.001	0.000	0.000	0.000	0.000
295	B	381	LYS	1	0.824	0.890	40.132	0.002	0.002	0.000	0.000	0.000	0.000
296	B	382	ARG	1	0.749	0.864	35.738	0.019	0.019	0.000	0.000	0.000	0.000
297	B	383	ASP	-1	-0.831	-0.898	35.388	0.007	0.007	0.000	0.000	0.000	0.000
298	B	384	THR	0	0.014	-0.003	30.923	0.000	0.000	0.000	0.000	0.000	0.000
299	B	385	THR	0	-0.065	-0.036	29.830	-0.001	-0.001	0.000	0.000	0.000	0.000
300	B	386	GLY	0	0.079	0.031	32.295	-0.003	-0.003	0.000	0.000	0.000	0.000
301	B	387	ALA	0	-0.024	0.003	35.221	-0.002	-0.002	0.000	0.000	0.000	0.000
302	B	388	PHE	0	0.005	0.000	30.739	0.000	0.000	0.000	0.000	0.000	0.000
303	B	389	VAL	0	0.032	0.024	33.193	-0.002	-0.002	0.000	0.000	0.000	0.000
304	B	390	VAL	0	-0.034	-0.019	35.541	-0.001	-0.001	0.000	0.000	0.000	0.000
305	B	391	ARG	1	0.870	0.918	32.181	0.003	0.003	0.000	0.000	0.000	0.000
306	B	392	ALA	0	0.059	0.039	35.010	0.000	0.000	0.000	0.000	0.000	0.000
307	B	393	LEU	0	-0.020	-0.024	37.151	-0.001	-0.001	0.000	0.000	0.000	0.000
308	B	394	LEU	0	-0.025	-0.022	40.277	0.000	0.000	0.000	0.000	0.000	0.000
309	B	395	GLU	-1	-0.934	-0.956	37.378	-0.008	-0.008	0.000	0.000	0.000	0.000
310	B	396	HIS	0	-0.046	-0.023	36.533	-0.001	-0.001	0.000	0.000	0.000	0.000
311	B	397	LEU	0	-0.048	-0.011	40.875	-0.002	-0.002	0.000	0.000	0.000	0.000
312	B	398	LYS	1	0.796	0.875	43.773	0.021	0.021	0.000	0.000	0.000	0.000
313	B	399	GLU	-1	-0.832	-0.921	47.148	-0.010	-0.010	0.000	0.000	0.000	0.000
314	B	400	LYS	1	0.959	0.976	50.065	0.014	0.014	0.000	0.000	0.000	0.000
315	B	401	ASP	-1	-0.778	-0.878	47.057	-0.017	-0.017	0.000	0.000	0.000	0.000
316	B	402	VAL	0	0.030	0.027	45.401	0.000	0.000	0.000	0.000	0.000	0.000
317	B	403	LYS	1	0.761	0.870	47.239	0.009	0.009	0.000	0.000	0.000	0.000
318	B	404	GLN	0	0.064	0.036	50.092	0.000	0.000	0.000	0.000	0.000	0.000
319	B	405	ILE	0	-0.034	-0.005	43.435	0.000	0.000	0.000	0.000	0.000	0.000
320	B	406	LEU	0	0.001	0.002	47.405	0.001	0.001	0.000	0.000	0.000	0.000
321	B	407	ASP	-1	-0.806	-0.894	49.361	-0.006	-0.006	0.000	0.000	0.000	0.000
322	B	408	ALA	0	-0.050	-0.018	48.683	0.001	0.001	0.000	0.000	0.000	0.000
323	B	409	VAL	0	-0.032	-0.021	44.563	0.001	0.001	0.000	0.000	0.000	0.000
324	B	410	VAL	0	0.022	0.018	47.982	0.001	0.001	0.000	0.000	0.000	0.000
325	B	411	PRO	0	-0.016	-0.015	50.023	0.001	0.001	0.000	0.000	0.000	0.000
326	B	412	GLU	-1	-0.779	-0.880	47.395	0.000	0.000	0.000	0.000	0.000	0.000
327	B	413	LEU	0	-0.005	0.016	45.446	0.001	0.001	0.000	0.000	0.000	0.000
328	B	414	SER	0	-0.007	-0.024	46.347	0.001	0.001	0.000	0.000	0.000	0.000
329	B	415	MET	0	-0.052	-0.024	47.128	0.001	0.001	0.000	0.000	0.000	0.000
330	B	416	LEU	0	0.002	-0.005	42.151	0.001	0.001	0.000	0.000	0.000	0.000
331	B	417	LEU	0	-0.019	-0.014	41.945	0.001	0.001	0.000	0.000	0.000	0.000
332	B	418	ASN	0	-0.056	-0.017	43.195	0.003	0.003	0.000	0.000	0.000	0.000
333	B	419	SER	0	-0.042	-0.030	37.782	0.001	0.001	0.000	0.000	0.000	0.000
334	B	420	ASN	0	0.012	0.013	36.547	0.003	0.003	0.000	0.000	0.000	0.000
335	B	421	MET	0	-0.006	0.010	38.663	-0.001	-0.001	0.000	0.000	0.000	0.000
336	B	422	ASP	-1	-0.883	-0.954	35.948	0.017	0.017	0.000	0.000	0.000	0.000
337	B	423	PHE	0	-0.024	-0.016	38.125	-0.003	-0.003	0.000	0.000	0.000	0.000
338	B	424	GLY	0	0.045	0.019	39.690	-0.002	-0.002	0.000	0.000	0.000	0.000
339	B	425	THR	0	0.012	0.006	39.449	-0.001	-0.001	0.000	0.000	0.000	0.000
340	B	426	ALA	0	0.008	0.013	39.155	-0.001	-0.001	0.000	0.000	0.000	0.000
341	B	427	ILE	0	0.016	0.005	41.163	-0.002	-0.002	0.000	0.000	0.000	0.000
342	B	428	ILE	0	-0.017	0.006	44.693	-0.001	-0.001	0.000	0.000	0.000	0.000
343	B	429	ASN	0	0.012	0.002	40.994	0.000	0.000	0.000	0.000	0.000	0.000
344	B	430	ALA	0	-0.006	-0.001	44.144	-0.001	-0.001	0.000	0.000	0.000	0.000
345	B	431	SER	0	-0.033	-0.037	45.747	-0.001	-0.001	0.000	0.000	0.000	0.000
346	B	432	ASN	0	0.014	-0.002	47.431	-0.001	-0.001	0.000	0.000	0.000	0.000
347	B	433	LYS	1	0.866	0.929	43.392	0.011	0.011	0.000	0.000	0.000	0.000
348	B	434	GLN	0	-0.014	0.002	47.447	-0.001	-0.001	0.000	0.000	0.000	0.000
349	B	435	GLY	0	0.031	0.014	50.804	0.000	0.000	0.000	0.000	0.000	0.000
350	B	436	GLY	0	0.009	0.010	52.389	0.001	0.001	0.000	0.000	0.000	0.000
351	B	437	TYR	0	-0.097	-0.078	52.123	0.000	0.000	0.000	0.000	0.000	0.000
352	B	438	LEU	0	0.041	0.025	52.522	0.000	0.000	0.000	0.000	0.000	0.000
353	B	439	ARG	1	0.844	0.923	52.852	-0.003	-0.003	0.000	0.000	0.000	0.000
354	B	440	ASP	-1	-0.833	-0.942	53.787	0.004	0.004	0.000	0.000	0.000	0.000
355	B	441	ASP	-1	-0.886	-0.932	54.477	0.001	0.001	0.000	0.000	0.000	0.000
356	B	442	VAL	0	-0.007	-0.016	48.865	0.001	0.001	0.000	0.000	0.000	0.000
357	B	443	ILE	0	-0.021	-0.006	51.182	0.001	0.001	0.000	0.000	0.000	0.000
358	B	444	ALA	0	0.002	0.007	53.195	0.001	0.001	0.000	0.000	0.000	0.000
359	B	445	GLN	0	-0.005	0.015	50.479	0.002	0.002	0.000	0.000	0.000	0.000
360	B	446	LEU	0	0.024	0.005	46.759	0.001	0.001	0.000	0.000	0.000	0.000
361	B	447	ILE	0	-0.001	-0.004	50.256	0.001	0.001	0.000	0.000	0.000	0.000
362	B	448	GLN	0	-0.076	-0.040	52.687	0.001	0.001	0.000	0.000	0.000	0.000
363	B	449	LYS	1	0.842	0.941	45.193	-0.014	-0.014	0.000	0.000	0.000	0.000
364	B	450	TYR	0	-0.018	-0.024	43.718	0.002	0.002	0.000	0.000	0.000	0.000
365	B	451	TYR	0	-0.033	-0.019	49.904	0.001	0.001	0.000	0.000	0.000	0.000
366	B	452	PRO	0	0.044	0.025	52.875	-0.001	-0.001	0.000	0.000	0.000	0.000
367	B	453	GLU	-1	-0.870	-0.961	55.741	0.009	0.009	0.000	0.000	0.000	0.000
368	B	454	LYS	1	0.949	0.997	58.357	-0.008	-0.008	0.000	0.000	0.000	0.000
369	B	455	SER	0	-0.040	-0.013	57.142	0.000	0.000	0.000	0.000	0.000	0.000
370	B	456	ASP	-1	-0.858	-0.924	59.552	0.013	0.013	0.000	0.000	0.000	0.000
371	B	457	ALA	0	-0.034	-0.030	55.115	0.000	0.000	0.000	0.000	0.000	0.000
372	B	458	LYS	1	0.799	0.911	54.583	-0.011	-0.011	0.000	0.000	0.000	0.000
373	B	459	ASN	0	0.056	0.013	51.534	0.000	0.000	0.000	0.000	0.000	0.000
374	B	460	ILE	0	0.029	0.018	48.744	0.001	0.001	0.000	0.000	0.000	0.000
375	B	461	LEU	0	0.020	0.005	47.554	0.001	0.001	0.000	0.000	0.000	0.000
376	B	462	GLU	-1	-0.806	-0.860	46.471	0.029	0.029	0.000	0.000	0.000	0.000
377	B	463	SER	0	-0.053	-0.040	46.129	0.001	0.001	0.000	0.000	0.000	0.000
378	B	464	CYS	0	-0.045	-0.003	43.522	-0.001	-0.001	0.000	0.000	0.000	0.000
379	B	465	LEU	0	-0.029	-0.018	42.331	0.001	0.001	0.000	0.000	0.000	0.000
380	B	466	LEU	0	-0.027	0.007	40.243	0.002	0.002	0.000	0.000	0.000	0.000
381	B	467	LEU	0	0.052	0.016	43.600	0.002	0.002	0.000	0.000	0.000	0.000
382	B	468	SER	0	-0.103	-0.068	45.450	0.002	0.002	0.000	0.000	0.000	0.000
383	B	469	ALA	0	-0.029	-0.014	41.898	0.001	0.001	0.000	0.000	0.000	0.000
384	B	470	SER	0	-0.067	-0.015	40.347	0.003	0.003	0.000	0.000	0.000	0.000
385	B	471	THR	0	0.029	-0.020	36.725	0.000	0.000	0.000	0.000	0.000	0.000
386	B	472	LEU	0	-0.067	-0.019	40.136	0.001	0.001	0.000	0.000	0.000	0.000
387	B	473	GLY	0	0.028	0.016	43.608	-0.002	-0.002	0.000	0.000	0.000	0.000
388	B	474	ASN	0	-0.043	-0.016	39.548	-0.001	-0.001	0.000	0.000	0.000	0.000
389	B	475	THR	0	0.016	-0.012	42.470	0.002	0.002	0.000	0.000	0.000	0.000
390	B	476	ARG	1	0.805	0.893	37.454	-0.062	-0.062	0.000	0.000	0.000	0.000
391	B	477	ASP	-1	-0.893	-0.935	36.996	0.076	0.076	0.000	0.000	0.000	0.000
392	B	478	ASP	-1	-0.853	-0.903	35.563	0.072	0.072	0.000	0.000	0.000	0.000
393	B	479	TRP	0	-0.020	-0.015	31.264	-0.002	-0.002	0.000	0.000	0.000	0.000
394	B	480	PRO	0	-0.021	0.002	34.769	0.000	0.000	0.000	0.000	0.000	0.000
395	B	481	THR	0	-0.008	-0.039	32.649	0.003	0.003	0.000	0.000	0.000	0.000
396	B	482	ALA	0	0.007	-0.019	30.259	-0.004	-0.004	0.000	0.000	0.000	0.000
397	B	483	GLU	-1	-0.785	-0.855	32.338	0.030	0.030	0.000	0.000	0.000	0.000
398	B	484	GLU	-1	-0.703	-0.803	34.647	0.045	0.045	0.000	0.000	0.000	0.000
399	B	485	ARG	1	0.982	1.003	33.912	-0.041	-0.041	0.000	0.000	0.000	0.000
400	B	486	ARG	1	0.854	0.917	31.811	-0.037	-0.037	0.000	0.000	0.000	0.000
401	B	487	ARG	1	0.864	0.905	36.550	-0.032	-0.032	0.000	0.000	0.000	0.000
402	B	488	SER	0	-0.031	-0.029	39.729	-0.002	-0.002	0.000	0.000	0.000	0.000
403	B	489	VAL	0	0.026	0.015	37.524	-0.002	-0.002	0.000	0.000	0.000	0.000
404	B	490	PHE	0	0.003	-0.004	40.429	-0.003	-0.003	0.000	0.000	0.000	0.000
405	B	491	LEU	0	0.028	-0.004	41.934	-0.002	-0.002	0.000	0.000	0.000	0.000
406	B	492	GLU	-1	-0.917	-0.976	41.990	0.025	0.025	0.000	0.000	0.000	0.000
407	B	493	GLN	0	0.025	0.005	39.701	-0.003	-0.003	0.000	0.000	0.000	0.000
408	B	494	LEU	0	-0.016	-0.012	45.157	-0.002	-0.002	0.000	0.000	0.000	0.000
409	B	495	ILE	0	-0.051	-0.020	47.870	-0.001	-0.001	0.000	0.000	0.000	0.000
410	B	496	ASP	-1	-0.856	-0.923	47.274	0.013	0.013	0.000	0.000	0.000	0.000
411	B	497	TYR	0	-0.037	-0.002	48.559	-0.001	-0.001	0.000	0.000	0.000	0.000
412	B	498	ASP	-1	-0.794	-0.909	50.440	0.005	0.005	0.000	0.000	0.000	0.000
413	B	499	ASP	-1	-0.761	-0.868	53.777	0.010	0.010	0.000	0.000	0.000	0.000
414	B	500	LYS	1	0.852	0.944	55.944	-0.005	-0.005	0.000	0.000	0.000	0.000
415	B	501	PHE	0	0.013	0.002	51.163	0.001	0.001	0.000	0.000	0.000	0.000
416	B	502	LEU	0	0.016	0.027	52.781	0.001	0.001	0.000	0.000	0.000	0.000
417	B	503	ASN	0	-0.037	-0.033	54.003	0.001	0.001	0.000	0.000	0.000	0.000
418	B	504	ILE	0	0.056	0.035	53.122	0.001	0.001	0.000	0.000	0.000	0.000
419	B	505	THR	0	0.024	0.007	50.718	0.001	0.001	0.000	0.000	0.000	0.000
420	B	506	ILE	0	-0.039	-0.003	52.880	0.001	0.001	0.000	0.000	0.000	0.000
421	B	507	ASP	-1	-0.859	-0.952	55.526	0.015	0.015	0.000	0.000	0.000	0.000
422	B	508	SER	0	-0.036	-0.034	52.695	0.000	0.000	0.000	0.000	0.000	0.000
423	B	509	MET	0	-0.048	-0.017	49.583	0.001	0.001	0.000	0.000	0.000	0.000
424	B	510	LEU	0	-0.051	-0.031	53.952	0.001	0.001	0.000	0.000	0.000	0.000
425	B	511	ALA	0	-0.017	0.011	56.089	0.000	0.000	0.000	0.000	0.000	0.000
426	B	512	LEU	0	-0.053	-0.009	50.557	0.001	0.001	0.000	0.000	0.000	0.000
427	B	513	PRO	0	0.035	0.012	53.913	-0.001	-0.001	0.000	0.000	0.000	0.000
428	B	514	GLU	-1	-0.794	-0.891	54.709	0.023	0.023	0.000	0.000	0.000	0.000
429	B	515	GLU	-1	-0.938	-0.968	52.597	0.031	0.031	0.000	0.000	0.000	0.000
430	B	516	ARG	1	0.843	0.907	45.761	-0.034	-0.034	0.000	0.000	0.000	0.000
431	B	517	LEU	0	0.059	0.027	49.879	0.001	0.001	0.000	0.000	0.000	0.000
432	B	518	ILE	0	-0.011	-0.009	50.724	0.001	0.001	0.000	0.000	0.000	0.000
433	B	519	GLN	0	0.028	0.006	47.343	0.001	0.001	0.000	0.000	0.000	0.000
434	B	520	MET	0	-0.019	-0.003	46.136	0.001	0.001	0.000	0.000	0.000	0.000
435	B	521	CYS	0	-0.077	-0.038	46.007	0.000	0.000	0.000	0.000	0.000	0.000
436	B	522	TYR	0	-0.059	-0.062	45.949	0.000	0.000	0.000	0.000	0.000	0.000
437	B	523	HIS	0	0.038	0.034	39.575	0.001	0.001	0.000	0.000	0.000	0.000
438	B	524	GLY	0	0.034	0.016	39.176	-0.002	-0.002	0.000	0.000	0.000	0.000
439	B	525	VAL	0	-0.055	-0.014	36.801	0.000	0.000	0.000	0.000	0.000	0.000
440	B	526	PHE	0	0.045	-0.015	39.884	-0.003	-0.003	0.000	0.000	0.000	0.000
441	B	527	SER	0	-0.018	-0.007	42.961	-0.003	-0.003	0.000	0.000	0.000	0.000
442	B	528	HIS	0	-0.007	-0.005	39.947	-0.002	-0.002	0.000	0.000	0.000	0.000
443	B	529	VAL	0	0.048	0.023	43.769	-0.002	-0.002	0.000	0.000	0.000	0.000
444	B	530	VAL	0	-0.011	-0.012	46.113	-0.002	-0.002	0.000	0.000	0.000	0.000
445	B	531	GLU	-1	-0.880	-0.963	46.563	0.024	0.024	0.000	0.000	0.000	0.000
446	B	532	HIS	0	-0.017	0.004	46.473	0.000	0.000	0.000	0.000	0.000	0.000
447	B	533	VAL	0	0.023	0.008	48.608	-0.002	-0.002	0.000	0.000	0.000	0.000
448	B	534	LEU	0	-0.081	-0.032	51.737	-0.001	-0.001	0.000	0.000	0.000	0.000
449	B	535	GLN	0	0.010	0.013	50.513	-0.001	-0.001	0.000	0.000	0.000	0.000
450	B	536	THR	0	-0.049	-0.077	54.921	0.000	0.000	0.000	0.000	0.000	0.000
451	B	537	THR	0	-0.046	-0.028	58.496	0.000	0.000	0.000	0.000	0.000	0.000
452	B	538	ARG	1	0.781	0.873	51.815	-0.012	-0.012	0.000	0.000	0.000	0.000
453	B	539	VAL	0	0.020	0.017	56.757	0.000	0.000	0.000	0.000	0.000	0.000
454	B	540	ASP	-1	-0.797	-0.881	59.764	0.012	0.012	0.000	0.000	0.000	0.000
455	B	541	ILE	0	0.010	-0.015	62.834	0.001	0.001	0.000	0.000	0.000	0.000
456	B	542	ILE	0	-0.014	0.000	65.022	0.001	0.001	0.000	0.000	0.000	0.000
457	B	543	LYS	1	0.901	0.930	59.547	-0.011	-0.011	0.000	0.000	0.000	0.000
458	B	544	ARG	1	0.823	0.923	59.711	-0.012	-0.012	0.000	0.000	0.000	0.000
459	B	545	LYS	1	0.935	0.964	61.011	-0.013	-0.013	0.000	0.000	0.000	0.000
460	B	546	MET	0	-0.047	-0.023	61.486	0.000	0.000	0.000	0.000	0.000	0.000
461	B	547	LEU	0	0.070	0.037	55.501	0.001	0.001	0.000	0.000	0.000	0.000
462	B	548	LEU	0	0.000	-0.002	58.475	0.001	0.001	0.000	0.000	0.000	0.000
463	B	549	ASN	0	-0.028	0.008	60.398	0.000	0.000	0.000	0.000	0.000	0.000
464	B	550	ILE	0	0.013	0.025	56.322	0.000	0.000	0.000	0.000	0.000	0.000
465	B	551	LEU	0	0.055	0.017	53.620	0.001	0.001	0.000	0.000	0.000	0.000
466	B	552	SER	0	-0.060	-0.053	57.141	0.000	0.000	0.000	0.000	0.000	0.000
467	B	553	LYS	1	0.757	0.872	58.962	-0.021	-0.021	0.000	0.000	0.000	0.000
468	B	554	GLU	-1	-0.732	-0.823	53.562	0.031	0.031	0.000	0.000	0.000	0.000
469	B	555	SER	0	-0.053	-0.040	55.277	0.001	0.001	0.000	0.000	0.000	0.000
470	B	556	VAL	0	0.006	0.000	55.542	0.000	0.000	0.000	0.000	0.000	0.000
471	B	557	ASN	0	-0.004	-0.018	52.563	0.001	0.001	0.000	0.000	0.000	0.000
472	B	558	LEU	0	0.007	0.009	50.773	0.002	0.002	0.000	0.000	0.000	0.000
473	B	559	ALA	0	0.010	-0.002	50.390	0.001	0.001	0.000	0.000	0.000	0.000
474	B	560	CYS	0	-0.067	-0.032	50.719	0.000	0.000	0.000	0.000	0.000	0.000
475	B	561	ASN	0	0.051	0.033	45.368	0.002	0.002	0.000	0.000	0.000	0.000
476	B	562	VAL	0	0.009	0.005	40.628	-0.002	-0.002	0.000	0.000	0.000	0.000
477	B	563	TYR	0	0.008	0.012	38.461	0.000	0.000	0.000	0.000	0.000	0.000
478	B	564	GLY	0	0.053	0.022	44.979	-0.002	-0.002	0.000	0.000	0.000	0.000
479	B	565	SER	0	-0.043	-0.027	47.135	-0.002	-0.002	0.000	0.000	0.000	0.000
480	B	566	HIS	0	0.044	0.030	43.957	-0.003	-0.003	0.000	0.000	0.000	0.000
481	B	567	ILE	0	0.037	0.028	47.820	-0.002	-0.002	0.000	0.000	0.000	0.000
482	B	568	MET	0	-0.029	-0.011	50.692	-0.002	-0.002	0.000	0.000	0.000	0.000
483	B	569	ASP	-1	-0.815	-0.904	51.234	0.023	0.023	0.000	0.000	0.000	0.000
484	B	570	LYS	1	0.868	0.938	49.169	-0.021	-0.021	0.000	0.000	0.000	0.000
485	B	571	LEU	0	-0.012	-0.013	53.444	-0.002	-0.002	0.000	0.000	0.000	0.000
486	B	572	TRP	0	-0.020	0.003	56.356	-0.001	-0.001	0.000	0.000	0.000	0.000
487	B	573	GLU	-1	-0.857	-0.893	56.079	0.014	0.014	0.000	0.000	0.000	0.000
488	B	574	PHE	0	0.083	0.040	56.739	-0.001	-0.001	0.000	0.000	0.000	0.000
489	B	575	THR	0	-0.038	-0.014	58.814	0.000	0.000	0.000	0.000	0.000	0.000
490	B	576	ALA	0	0.015	0.015	62.017	0.000	0.000	0.000	0.000	0.000	0.000
491	B	577	LYS	1	0.828	0.926	64.044	-0.010	-0.010	0.000	0.000	0.000	0.000
492	B	578	LEU	0	0.002	0.010	64.038	0.000	0.000	0.000	0.000	0.000	0.000
493	B	579	THR	0	0.011	-0.008	66.534	0.001	0.001	0.000	0.000	0.000	0.000
494	B	580	LEU	0	-0.003	0.009	67.472	0.001	0.001	0.000	0.000	0.000	0.000
495	B	581	TYR	0	-0.025	-0.038	63.392	0.000	0.000	0.000	0.000	0.000	0.000
496	B	582	LYS	1	0.906	0.975	61.683	-0.015	-0.015	0.000	0.000	0.000	0.000
497	B	583	GLU	-1	-0.798	-0.896	63.965	0.015	0.015	0.000	0.000	0.000	0.000
498	B	584	ARG	1	0.873	0.952	64.205	-0.017	-0.017	0.000	0.000	0.000	0.000
499	B	585	ILE	0	0.045	0.027	59.118	0.001	0.001	0.000	0.000	0.000	0.000
500	B	586	ALA	0	0.018	0.006	61.468	0.001	0.001	0.000	0.000	0.000	0.000
501	B	587	ARG	1	0.881	0.944	62.937	-0.017	-0.017	0.000	0.000	0.000	0.000
502	B	588	ALA	0	0.024	0.006	61.274	0.000	0.000	0.000	0.000	0.000	0.000
503	B	589	LEU	0	0.002	-0.006	56.762	0.001	0.001	0.000	0.000	0.000	0.000
504	B	590	VAL	0	-0.025	-0.011	60.129	0.001	0.001	0.000	0.000	0.000	0.000
505	B	591	LEU	0	-0.031	-0.001	62.938	0.000	0.000	0.000	0.000	0.000	0.000
506	B	592	GLU	-1	-0.780	-0.878	58.668	0.029	0.029	0.000	0.000	0.000	0.000
507	B	593	THR	0	-0.001	-0.035	58.654	0.001	0.001	0.000	0.000	0.000	0.000
508	B	594	GLU	-1	-0.992	-0.998	58.053	0.029	0.029	0.000	0.000	0.000	0.000
509	B	595	LYS	1	0.827	0.931	54.441	-0.030	-0.030	0.000	0.000	0.000	0.000
510	B	596	VAL	0	-0.003	-0.003	53.791	0.001	0.001	0.000	0.000	0.000	0.000
511	B	597	LYS	1	0.827	0.880	53.737	-0.023	-0.023	0.000	0.000	0.000	0.000
512	B	598	ASN	0	0.036	0.023	52.246	0.001	0.001	0.000	0.000	0.000	0.000
513	B	599	SER	0	0.073	0.062	49.515	0.002	0.002	0.000	0.000	0.000	0.000
514	B	600	ILE	0	0.006	0.002	44.198	-0.002	-0.002	0.000	0.000	0.000	0.000
515	B	601	TYR	0	0.046	0.031	42.298	-0.001	-0.001	0.000	0.000	0.000	0.000
516	B	602	GLY	0	0.095	0.047	48.395	-0.002	-0.002	0.000	0.000	0.000	0.000
517	B	603	ARG	1	0.797	0.880	49.337	-0.037	-0.037	0.000	0.000	0.000	0.000
518	B	604	GLN	0	0.007	0.014	48.082	-0.002	-0.002	0.000	0.000	0.000	0.000
519	B	605	VAL	0	0.071	0.049	51.267	-0.002	-0.002	0.000	0.000	0.000	0.000
520	B	606	TRP	0	-0.012	-0.029	53.582	-0.002	-0.002	0.000	0.000	0.000	0.000
521	B	607	LYS	1	0.845	0.923	51.397	-0.028	-0.028	0.000	0.000	0.000	0.000
522	B	608	ASN	0	-0.032	-0.031	51.277	-0.003	-0.003	0.000	0.000	0.000	0.000
523	B	609	TRP	0	0.026	-0.004	55.667	-0.002	-0.002	0.000	0.000	0.000	0.000
524	B	610	LYS	1	0.828	0.922	57.344	-0.019	-0.019	0.000	0.000	0.000	0.000
525	B	611	LEU	0	0.052	0.024	59.241	-0.001	-0.001	0.000	0.000	0.000	0.000
526	B	612	GLU	-1	-0.763	-0.834	60.597	0.021	0.021	0.000	0.000	0.000	0.000
527	B	613	LEU	0	-0.003	-0.006	62.908	-0.001	-0.001	0.000	0.000	0.000	0.000
528	B	614	TYR	0	0.016	0.014	64.890	-0.001	-0.001	0.000	0.000	0.000	0.000
529	B	615	VAL	0	-0.010	-0.005	64.947	0.000	0.000	0.000	0.000	0.000	0.000
530	B	616	ARG	1	0.829	0.910	63.740	-0.019	-0.019	0.000	0.000	0.000	0.000
531	B	617	LYS	1	0.814	0.881	69.024	-0.013	-0.013	0.000	0.000	0.000	0.000
532	B	618	MET	0	0.056	0.046	69.039	0.000	0.000	0.000	0.000	0.000	0.000
533	B	619	TRP	0	0.037	0.012	70.717	0.000	0.000	0.000	0.000	0.000	0.000
534	B	620	ASP	-1	-0.799	-0.880	68.805	0.012	0.012	0.000	0.000	0.000	0.000
535	B	621	TRP	0	-0.031	-0.024	62.937	0.000	0.000	0.000	0.000	0.000	0.000
536	B	622	LYS	1	0.856	0.888	67.229	-0.013	-0.013	0.000	0.000	0.000	0.000
537	B	623	LYS	1	0.776	0.880	69.020	-0.011	-0.011	0.000	0.000	0.000	0.000
538	B	624	LEU	0	0.029	0.013	63.718	0.000	0.000	0.000	0.000	0.000	0.000
539	B	625	ILE	0	-0.030	0.000	65.613	0.000	0.000	0.000	0.000	0.000	0.000
540	B	626	LYS	1	0.824	0.896	66.760	-0.011	-0.011	0.000	0.000	0.000	0.000
541	B	627	GLU	-1	-0.778	-0.869	66.688	0.010	0.010	0.000	0.000	0.000	0.000
542	B	628	GLN	0	0.063	0.040	60.385	0.000	0.000	0.000	0.000	0.000	0.000
543	B	629	GLU	-1	-0.836	-0.927	64.619	0.011	0.011	0.000	0.000	0.000	0.000
544	B	630	PHE	0	-0.038	-0.018	66.958	0.000	0.000	0.000	0.000	0.000	0.000
545	B	631	GLU	-1	-0.960	-0.979	61.638	0.010	0.010	0.000	0.000	0.000	0.000
546	B	632	ILE	0	-0.014	-0.006	60.634	0.000	0.000	0.000	0.000	0.000	0.000
547	B	633	PHE	0	-0.039	-0.018	63.444	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)