FMO DATABASE

FMODB ID: 4934N

Calculation Name: 3V8U-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3V8U

Chain ID: A

ChEMBL ID:

UniProt ID: Q9K0V0

Base Structure: X-ray

Registration Date: 2023-06-21

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	531
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-10525153.896726
FMO2-HF: Nuclear repulsion	10317811.504423
FMO2-HF: Total energy	-207342.392303
FMO2-MP2: Total energy	-207957.041921

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(A:37:GLN)

Summations of interaction energy for fragment #1(A:37:GLN)

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.
-30.171	-28.358	15.731	-7.218	-10.325	0.04

Interaction energy analysis for fragmet #1(A:37:GLN)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.025 / 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	A	39	GLY	0	0.021	-0.002	2.973	-1.678	0.915	0.142	-1.419	-1.316	-0.002
4	A	40	TYR	0	-0.051	-0.065	5.661	-0.033	-0.033	0.000	0.000	0.000	0.000
5	A	41	GLY	0	0.028	0.007	7.812	-0.464	-0.464	0.000	0.000	0.000	0.000
6	A	42	PHE	0	-0.062	-0.016	2.666	1.633	2.901	1.803	-0.632	-2.439	0.005
7	A	43	ALA	0	0.024	0.000	7.320	-1.054	-1.054	0.000	0.000	0.000	0.000
8	A	44	MET	0	-0.012	0.009	9.032	0.498	0.498	0.000	0.000	0.000	0.000
9	A	45	ARG	1	0.825	0.890	11.145	-1.107	-1.107	0.000	0.000	0.000	0.000
10	A	46	LEU	0	-0.038	-0.016	14.497	-0.066	-0.066	0.000	0.000	0.000	0.000
11	A	47	LYS	1	0.864	0.922	13.987	-0.790	-0.790	0.000	0.000	0.000	0.000
12	A	48	ARG	1	0.822	0.872	19.024	-0.434	-0.434	0.000	0.000	0.000	0.000
13	A	49	ARG	1	0.818	0.910	22.764	-0.214	-0.214	0.000	0.000	0.000	0.000
14	A	50	ASN	0	0.000	-0.010	24.492	-0.003	-0.003	0.000	0.000	0.000	0.000
15	A	51	TRP	0	-0.076	-0.052	27.479	-0.030	-0.030	0.000	0.000	0.000	0.000
16	A	52	TYR	0	-0.034	-0.018	29.798	-0.017	-0.017	0.000	0.000	0.000	0.000
17	A	53	PRO	0	0.022	0.008	31.626	-0.004	-0.004	0.000	0.000	0.000	0.000
18	A	54	GLN	0	0.006	-0.004	33.427	0.009	0.009	0.000	0.000	0.000	0.000
19	A	55	ALA	0	0.026	0.016	30.400	-0.009	-0.009	0.000	0.000	0.000	0.000
20	A	56	LYS	1	0.818	0.904	30.277	-0.074	-0.074	0.000	0.000	0.000	0.000
21	A	57	GLU	-1	-0.735	-0.853	24.072	0.252	0.252	0.000	0.000	0.000	0.000
22	A	58	ASP	-1	-0.888	-0.933	25.512	0.092	0.092	0.000	0.000	0.000	0.000
23	A	59	GLU	-1	-0.846	-0.966	20.726	0.122	0.122	0.000	0.000	0.000	0.000
24	A	60	VAL	0	0.001	0.020	18.136	-0.005	-0.005	0.000	0.000	0.000	0.000
25	A	61	LYS	1	0.817	0.916	15.910	-0.048	-0.048	0.000	0.000	0.000	0.000
26	A	62	LEU	0	-0.032	-0.022	12.016	0.068	0.068	0.000	0.000	0.000	0.000
27	A	63	ASP	-1	-0.792	-0.890	10.274	-0.122	-0.122	0.000	0.000	0.000	0.000
28	A	64	GLU	-1	-0.806	-0.902	3.470	-3.156	-2.137	0.006	-0.582	-0.443	-0.004
29	A	65	SER	0	-0.065	-0.069	6.416	1.187	1.187	0.000	0.000	0.000	0.000
30	A	66	ASP	-1	-0.848	-0.906	8.738	1.147	1.147	0.000	0.000	0.000	0.000
31	A	67	TRP	0	-0.082	-0.032	4.949	0.781	0.963	-0.001	-0.002	-0.178	0.000
32	A	68	GLU	-1	-0.798	-0.861	6.755	2.165	2.165	0.000	0.000	0.000	0.000
33	A	69	ALA	0	-0.005	-0.013	6.835	0.649	0.649	0.000	0.000	0.000	0.000
34	A	70	THR	0	0.017	-0.001	7.662	-0.640	-0.640	0.000	0.000	0.000	0.000
35	A	71	GLY	0	-0.084	-0.032	10.030	-0.395	-0.395	0.000	0.000	0.000	0.000
36	A	72	LEU	0	0.008	-0.003	11.768	0.109	0.109	0.000	0.000	0.000	0.000
37	A	73	PRO	0	-0.040	-0.014	13.535	-0.064	-0.064	0.000	0.000	0.000	0.000
38	A	74	ASP	-1	-0.909	-0.973	16.468	0.456	0.456	0.000	0.000	0.000	0.000
39	A	75	GLU	-1	-0.886	-0.955	19.958	0.437	0.437	0.000	0.000	0.000	0.000
40	A	76	PRO	0	-0.049	-0.021	17.685	0.052	0.052	0.000	0.000	0.000	0.000
41	A	77	LYS	1	0.878	0.939	18.550	-0.464	-0.464	0.000	0.000	0.000	0.000
42	A	78	GLU	-1	-0.875	-0.927	20.844	0.612	0.612	0.000	0.000	0.000	0.000
43	A	79	LEU	0	-0.022	-0.020	18.243	0.094	0.094	0.000	0.000	0.000	0.000
44	A	80	PRO	0	-0.009	-0.001	13.572	-0.034	-0.034	0.000	0.000	0.000	0.000
45	A	81	LYN	0	0.099	0.069	15.707	-0.043	-0.043	0.000	0.000	0.000	0.000
46	A	82	ARG	1	0.907	0.964	11.935	-1.650	-1.650	0.000	0.000	0.000	0.000
47	A	83	GLN	0	0.015	-0.031	11.428	-0.226	-0.226	0.000	0.000	0.000	0.000
48	A	84	LYS	1	0.863	0.935	16.067	-0.715	-0.715	0.000	0.000	0.000	0.000
49	A	85	SER	0	0.006	-0.002	19.111	-0.094	-0.094	0.000	0.000	0.000	0.000
50	A	86	VAL	0	-0.078	-0.035	16.811	-0.084	-0.084	0.000	0.000	0.000	0.000
51	A	87	ILE	0	0.024	0.008	18.666	-0.062	-0.062	0.000	0.000	0.000	0.000
52	A	88	GLU	-1	-0.815	-0.896	21.683	0.519	0.519	0.000	0.000	0.000	0.000
53	A	89	LYS	1	0.867	0.946	21.915	-0.616	-0.616	0.000	0.000	0.000	0.000
54	A	90	VAL	0	0.017	-0.007	23.496	-0.028	-0.028	0.000	0.000	0.000	0.000
55	A	91	GLU	-1	-0.954	-0.939	25.741	0.311	0.311	0.000	0.000	0.000	0.000
56	A	92	THR	0	0.041	-0.039	28.748	-0.013	-0.013	0.000	0.000	0.000	0.000
57	A	93	ASP	-1	-0.892	-0.903	29.819	0.265	0.265	0.000	0.000	0.000	0.000
58	A	94	SER	0	-0.001	-0.016	32.557	0.003	0.003	0.000	0.000	0.000	0.000
59	A	95	ASP	-1	-0.818	-0.875	31.632	0.329	0.329	0.000	0.000	0.000	0.000
60	A	96	ASN	0	0.055	0.032	29.998	0.029	0.029	0.000	0.000	0.000	0.000
61	A	97	ASN	0	-0.065	-0.026	29.342	0.021	0.021	0.000	0.000	0.000	0.000
62	A	98	ILE	0	-0.009	-0.008	23.138	0.018	0.018	0.000	0.000	0.000	0.000
63	A	99	TYR	0	-0.063	-0.042	25.397	-0.012	-0.012	0.000	0.000	0.000	0.000
64	A	100	SER	0	0.026	-0.003	21.808	0.055	0.055	0.000	0.000	0.000	0.000
65	A	101	SER	0	-0.005	-0.005	20.556	-0.023	-0.023	0.000	0.000	0.000	0.000
66	A	102	PRO	0	0.003	0.000	22.845	0.003	0.003	0.000	0.000	0.000	0.000
67	A	103	TYR	0	-0.074	-0.062	19.026	-0.056	-0.056	0.000	0.000	0.000	0.000
68	A	104	LEU	0	-0.053	-0.016	19.088	-0.005	-0.005	0.000	0.000	0.000	0.000
69	A	105	LYS	1	0.931	0.963	23.146	-0.437	-0.437	0.000	0.000	0.000	0.000
70	A	106	PRO	0	0.009	0.032	24.139	-0.035	-0.035	0.000	0.000	0.000	0.000
71	A	121	GLN	0	0.004	0.006	32.855	-0.001	-0.001	0.000	0.000	0.000	0.000
72	A	122	PRO	0	-0.003	-0.013	28.493	-0.004	-0.004	0.000	0.000	0.000	0.000
73	A	123	LYS	1	0.896	0.964	28.421	-0.258	-0.258	0.000	0.000	0.000	0.000
74	A	124	ASN	0	-0.002	-0.015	21.631	-0.024	-0.024	0.000	0.000	0.000	0.000
75	A	125	GLN	0	-0.011	-0.015	24.299	0.011	0.011	0.000	0.000	0.000	0.000
76	A	126	ALA	0	0.049	0.028	23.754	-0.020	-0.020	0.000	0.000	0.000	0.000
77	A	127	LYS	1	0.840	0.904	25.783	-0.236	-0.236	0.000	0.000	0.000	0.000
78	A	128	ASP	-1	-0.792	-0.874	28.975	0.204	0.204	0.000	0.000	0.000	0.000
79	A	129	TYR	0	-0.040	-0.024	23.650	-0.018	-0.018	0.000	0.000	0.000	0.000
80	A	130	GLU	-1	-0.861	-0.943	23.563	0.315	0.315	0.000	0.000	0.000	0.000
81	A	131	ASN	0	-0.090	-0.040	25.385	0.000	0.000	0.000	0.000	0.000	0.000
82	A	132	PHE	0	0.006	0.019	18.175	-0.030	-0.030	0.000	0.000	0.000	0.000
83	A	133	LYS	1	0.899	0.937	21.179	-0.375	-0.375	0.000	0.000	0.000	0.000
84	A	134	TYR	0	-0.047	-0.021	17.136	-0.015	-0.015	0.000	0.000	0.000	0.000
85	A	135	VAL	0	-0.011	0.004	13.476	0.118	0.118	0.000	0.000	0.000	0.000
86	A	136	TYR	0	-0.045	-0.035	15.533	-0.174	-0.174	0.000	0.000	0.000	0.000
87	A	137	SER	0	0.051	0.013	14.281	0.182	0.182	0.000	0.000	0.000	0.000
88	A	138	GLY	0	0.007	0.020	15.179	-0.189	-0.189	0.000	0.000	0.000	0.000
89	A	139	TRP	0	0.019	0.036	15.809	0.146	0.146	0.000	0.000	0.000	0.000
90	A	140	PHE	0	-0.017	-0.026	16.088	-0.083	-0.083	0.000	0.000	0.000	0.000
91	A	141	TYR	0	-0.041	-0.020	19.709	0.059	0.059	0.000	0.000	0.000	0.000
92	A	142	LYS	1	0.870	0.955	22.351	-0.487	-0.487	0.000	0.000	0.000	0.000
93	A	143	HIS	1	0.806	0.878	25.099	-0.356	-0.356	0.000	0.000	0.000	0.000
94	A	144	ALA	0	0.042	0.039	25.220	-0.015	-0.015	0.000	0.000	0.000	0.000
95	A	145	LYS	1	0.874	0.940	27.319	-0.276	-0.276	0.000	0.000	0.000	0.000
96	A	146	ARG	1	0.928	0.963	29.173	-0.199	-0.199	0.000	0.000	0.000	0.000
97	A	147	GLU	-1	-0.819	-0.873	27.471	0.286	0.286	0.000	0.000	0.000	0.000
98	A	148	PHE	0	0.007	-0.024	31.118	-0.010	-0.010	0.000	0.000	0.000	0.000
99	A	149	ASN	0	0.025	0.007	32.882	-0.017	-0.017	0.000	0.000	0.000	0.000
100	A	150	LEU	0	0.071	0.036	34.984	-0.003	-0.003	0.000	0.000	0.000	0.000
101	A	151	LYS	1	0.942	0.976	37.183	-0.140	-0.140	0.000	0.000	0.000	0.000
102	A	152	VAL	0	-0.013	0.006	31.312	-0.006	-0.006	0.000	0.000	0.000	0.000
103	A	153	GLU	-1	-0.846	-0.874	34.072	0.102	0.102	0.000	0.000	0.000	0.000
104	A	154	PRO	0	-0.030	-0.026	29.740	0.005	0.005	0.000	0.000	0.000	0.000
105	A	155	LYS	1	0.858	0.880	31.569	-0.097	-0.097	0.000	0.000	0.000	0.000
106	A	156	SER	0	-0.028	-0.024	29.213	0.005	0.005	0.000	0.000	0.000	0.000
107	A	157	ALA	0	-0.018	-0.021	30.345	-0.005	-0.005	0.000	0.000	0.000	0.000
108	A	158	LYS	1	0.857	0.925	24.482	-0.301	-0.301	0.000	0.000	0.000	0.000
109	A	159	ASN	0	0.006	-0.007	28.032	-0.013	-0.013	0.000	0.000	0.000	0.000
110	A	160	GLY	0	0.068	0.034	26.687	0.003	0.003	0.000	0.000	0.000	0.000
111	A	161	ASP	-1	-0.839	-0.883	24.037	0.426	0.426	0.000	0.000	0.000	0.000
112	A	162	ASP	-1	-0.775	-0.867	20.026	0.707	0.707	0.000	0.000	0.000	0.000
113	A	163	GLY	0	0.029	0.003	19.221	-0.039	-0.039	0.000	0.000	0.000	0.000
114	A	164	TYR	0	-0.075	-0.060	12.686	-0.054	-0.054	0.000	0.000	0.000	0.000
115	A	165	ILE	0	-0.006	0.017	12.124	-0.151	-0.151	0.000	0.000	0.000	0.000
116	A	166	PHE	0	0.026	-0.007	11.209	0.314	0.314	0.000	0.000	0.000	0.000
117	A	167	TYR	0	-0.004	0.001	7.303	-0.121	-0.121	0.000	0.000	0.000	0.000
118	A	168	HIS	0	-0.020	-0.016	10.397	0.666	0.666	0.000	0.000	0.000	0.000
119	A	169	GLY	0	0.024	0.008	12.202	-0.216	-0.216	0.000	0.000	0.000	0.000
120	A	170	LYS	1	0.876	0.949	13.484	-0.531	-0.531	0.000	0.000	0.000	0.000
121	A	171	GLU	-1	-0.880	-0.957	15.502	0.448	0.448	0.000	0.000	0.000	0.000
122	A	172	PRO	0	0.004	0.013	10.843	0.006	0.006	0.000	0.000	0.000	0.000
123	A	173	SER	0	-0.029	-0.014	12.961	-0.088	-0.088	0.000	0.000	0.000	0.000
124	A	174	ARG	1	0.871	0.929	13.868	-0.182	-0.182	0.000	0.000	0.000	0.000
125	A	175	GLN	0	0.000	-0.010	16.412	-0.082	-0.082	0.000	0.000	0.000	0.000
126	A	176	LEU	0	0.008	0.026	14.351	0.057	0.057	0.000	0.000	0.000	0.000
127	A	177	PRO	0	0.026	0.007	18.799	-0.039	-0.039	0.000	0.000	0.000	0.000
128	A	178	ALA	0	-0.026	-0.008	20.787	-0.013	-0.013	0.000	0.000	0.000	0.000
129	A	179	SER	0	-0.049	-0.032	22.591	-0.023	-0.023	0.000	0.000	0.000	0.000
130	A	180	GLY	0	-0.008	0.000	24.255	0.017	0.017	0.000	0.000	0.000	0.000
131	A	181	LYS	1	0.848	0.916	23.346	-0.013	-0.013	0.000	0.000	0.000	0.000
132	A	182	ILE	0	-0.002	0.005	21.752	-0.002	-0.002	0.000	0.000	0.000	0.000
133	A	183	THR	0	0.048	0.034	21.855	0.014	0.014	0.000	0.000	0.000	0.000
134	A	184	TYR	0	-0.026	-0.037	17.814	-0.002	-0.002	0.000	0.000	0.000	0.000
135	A	185	LYS	1	0.870	0.926	20.805	-0.250	-0.250	0.000	0.000	0.000	0.000
136	A	186	GLY	0	0.021	-0.006	19.704	0.020	0.020	0.000	0.000	0.000	0.000
137	A	187	VAL	0	-0.023	0.013	18.559	-0.066	-0.066	0.000	0.000	0.000	0.000
138	A	188	TRP	0	-0.060	-0.036	16.227	0.085	0.085	0.000	0.000	0.000	0.000
139	A	189	HIS	0	0.001	0.003	15.697	-0.106	-0.106	0.000	0.000	0.000	0.000
140	A	190	PHE	0	0.049	0.017	15.116	0.098	0.098	0.000	0.000	0.000	0.000
141	A	191	ALA	0	0.028	-0.001	14.904	0.004	0.004	0.000	0.000	0.000	0.000
142	A	192	THR	0	-0.018	-0.003	15.342	-0.017	-0.017	0.000	0.000	0.000	0.000
143	A	193	ASP	-1	-0.777	-0.840	16.613	0.264	0.264	0.000	0.000	0.000	0.000
144	A	194	THR	0	-0.039	0.000	18.035	0.011	0.011	0.000	0.000	0.000	0.000
145	A	195	LYS	1	0.946	0.965	21.620	-0.109	-0.109	0.000	0.000	0.000	0.000
146	A	196	LYS	1	0.856	0.908	24.266	-0.133	-0.133	0.000	0.000	0.000	0.000
147	A	197	GLY	0	-0.041	0.018	26.244	-0.006	-0.006	0.000	0.000	0.000	0.000
148	A	198	GLN	0	0.033	-0.004	26.528	-0.013	-0.013	0.000	0.000	0.000	0.000
149	A	199	LYS	1	0.858	0.937	21.293	-0.292	-0.292	0.000	0.000	0.000	0.000
150	A	200	PHE	0	0.073	0.037	26.769	0.020	0.020	0.000	0.000	0.000	0.000
151	A	201	ARG	1	0.806	0.895	26.848	-0.126	-0.126	0.000	0.000	0.000	0.000
152	A	202	GLU	-1	-0.881	-0.984	23.677	0.281	0.281	0.000	0.000	0.000	0.000
153	A	203	ILE	0	-0.015	0.001	23.201	0.025	0.025	0.000	0.000	0.000	0.000
154	A	204	ILE	0	0.009	0.016	27.328	-0.018	-0.018	0.000	0.000	0.000	0.000
155	A	205	GLN	0	0.026	0.011	30.572	0.008	0.008	0.000	0.000	0.000	0.000
156	A	206	PRO	0	0.064	0.034	29.266	0.011	0.011	0.000	0.000	0.000	0.000
157	A	207	SER	0	-0.049	-0.002	30.906	-0.003	-0.003	0.000	0.000	0.000	0.000
158	A	208	LYS	1	0.888	0.943	29.152	-0.290	-0.290	0.000	0.000	0.000	0.000
159	A	209	SER	0	0.019	0.001	29.234	0.009	0.009	0.000	0.000	0.000	0.000
160	A	210	GLN	0	0.063	0.034	25.265	-0.011	-0.011	0.000	0.000	0.000	0.000
161	A	211	GLY	0	-0.008	0.001	22.972	-0.026	-0.026	0.000	0.000	0.000	0.000
162	A	212	ASP	-1	-0.877	-0.941	24.024	0.178	0.178	0.000	0.000	0.000	0.000
163	A	213	ARG	1	0.894	0.959	25.574	-0.209	-0.209	0.000	0.000	0.000	0.000
164	A	214	TYR	0	-0.017	-0.026	23.011	0.006	0.006	0.000	0.000	0.000	0.000
165	A	215	SER	0	0.017	0.008	18.298	-0.014	-0.014	0.000	0.000	0.000	0.000
166	A	216	GLY	0	-0.019	0.011	20.782	-0.032	-0.032	0.000	0.000	0.000	0.000
167	A	217	PHE	0	0.023	-0.013	18.969	0.042	0.042	0.000	0.000	0.000	0.000
168	A	218	SER	0	-0.045	-0.024	19.383	-0.058	-0.058	0.000	0.000	0.000	0.000
169	A	219	GLY	0	-0.012	0.005	21.144	-0.030	-0.030	0.000	0.000	0.000	0.000
170	A	220	ASP	-1	-0.799	-0.890	23.284	0.369	0.369	0.000	0.000	0.000	0.000
171	A	221	ASP	-1	-0.906	-0.945	25.401	0.328	0.328	0.000	0.000	0.000	0.000
172	A	222	GLY	0	-0.003	-0.001	28.813	-0.009	-0.009	0.000	0.000	0.000	0.000
173	A	223	GLU	-1	-0.836	-0.930	25.024	0.339	0.339	0.000	0.000	0.000	0.000
174	A	224	GLU	-1	-0.945	-0.969	28.408	0.241	0.241	0.000	0.000	0.000	0.000
175	A	225	TYR	0	0.038	0.036	29.271	-0.018	-0.018	0.000	0.000	0.000	0.000
176	A	226	SER	0	-0.023	0.011	27.027	-0.013	-0.013	0.000	0.000	0.000	0.000
177	A	227	ASN	0	-0.018	-0.031	29.177	0.011	0.011	0.000	0.000	0.000	0.000
178	A	228	LYS	1	0.840	0.902	26.881	-0.375	-0.375	0.000	0.000	0.000	0.000
179	A	229	ASN	0	0.061	0.008	30.118	0.016	0.016	0.000	0.000	0.000	0.000
180	A	230	LYS	1	0.872	0.955	33.485	-0.194	-0.194	0.000	0.000	0.000	0.000
181	A	231	SER	0	0.068	0.019	34.613	0.013	0.013	0.000	0.000	0.000	0.000
182	A	232	THR	0	-0.034	-0.011	36.933	0.002	0.002	0.000	0.000	0.000	0.000
183	A	233	LEU	0	-0.011	-0.009	32.044	0.008	0.008	0.000	0.000	0.000	0.000
184	A	234	THR	0	0.012	-0.010	32.036	-0.011	-0.011	0.000	0.000	0.000	0.000
185	A	235	ASP	-1	-0.910	-0.929	35.088	0.118	0.118	0.000	0.000	0.000	0.000
186	A	236	GLY	0	-0.005	-0.001	33.940	-0.010	-0.010	0.000	0.000	0.000	0.000
187	A	237	GLN	0	-0.119	-0.064	31.536	0.017	0.017	0.000	0.000	0.000	0.000
188	A	238	GLU	-1	-0.735	-0.847	26.872	0.222	0.222	0.000	0.000	0.000	0.000
189	A	239	GLY	0	0.001	-0.010	28.379	0.015	0.015	0.000	0.000	0.000	0.000
190	A	240	TYR	0	-0.062	-0.014	28.055	-0.017	-0.017	0.000	0.000	0.000	0.000
191	A	241	GLY	0	0.089	0.046	25.555	0.032	0.032	0.000	0.000	0.000	0.000
192	A	242	PHE	0	0.016	0.001	21.064	-0.038	-0.038	0.000	0.000	0.000	0.000
193	A	243	THR	0	0.020	0.017	21.879	0.040	0.040	0.000	0.000	0.000	0.000
194	A	244	SER	0	-0.040	-0.030	18.460	-0.034	-0.034	0.000	0.000	0.000	0.000
195	A	245	ASN	0	-0.102	-0.079	20.893	-0.003	-0.003	0.000	0.000	0.000	0.000
196	A	246	LEU	0	0.003	-0.001	15.714	-0.029	-0.029	0.000	0.000	0.000	0.000
197	A	247	GLU	-1	-0.831	-0.920	19.837	0.138	0.138	0.000	0.000	0.000	0.000
198	A	248	VAL	0	-0.014	-0.012	16.810	-0.007	-0.007	0.000	0.000	0.000	0.000
199	A	249	ASP	-1	-0.796	-0.883	19.350	-0.021	-0.021	0.000	0.000	0.000	0.000
200	A	250	PHE	0	0.079	0.015	16.878	-0.031	-0.031	0.000	0.000	0.000	0.000
201	A	251	HIS	0	-0.030	-0.010	19.754	-0.024	-0.024	0.000	0.000	0.000	0.000
202	A	252	ASN	0	-0.054	-0.032	20.515	-0.042	-0.042	0.000	0.000	0.000	0.000
203	A	253	LYS	1	0.887	0.954	15.172	0.008	0.008	0.000	0.000	0.000	0.000
204	A	254	LYS	1	0.873	0.948	15.427	0.170	0.170	0.000	0.000	0.000	0.000
205	A	255	LEU	0	-0.006	0.016	12.964	0.055	0.055	0.000	0.000	0.000	0.000
206	A	256	THR	0	0.015	0.015	16.610	-0.051	-0.051	0.000	0.000	0.000	0.000
207	A	257	GLY	0	0.064	0.032	18.724	0.051	0.051	0.000	0.000	0.000	0.000
208	A	258	LYS	1	0.854	0.946	19.658	-0.204	-0.204	0.000	0.000	0.000	0.000
209	A	259	LEU	0	0.014	0.001	15.180	0.045	0.045	0.000	0.000	0.000	0.000
210	A	260	ILE	0	-0.020	-0.009	19.914	-0.034	-0.034	0.000	0.000	0.000	0.000
211	A	261	ARG	1	0.888	0.946	22.896	-0.193	-0.193	0.000	0.000	0.000	0.000
212	A	262	ASN	0	-0.003	0.006	25.324	-0.054	-0.054	0.000	0.000	0.000	0.000
213	A	263	ASN	0	0.007	-0.008	28.596	0.023	0.023	0.000	0.000	0.000	0.000
214	A	264	ALA	0	-0.014	-0.003	31.061	-0.004	-0.004	0.000	0.000	0.000	0.000
215	A	265	ASN	0	-0.075	-0.060	33.558	0.004	0.004	0.000	0.000	0.000	0.000
216	A	266	THR	0	-0.030	-0.018	35.100	0.005	0.005	0.000	0.000	0.000	0.000
217	A	267	ASP	-1	-0.830	-0.894	37.086	0.120	0.120	0.000	0.000	0.000	0.000
218	A	268	ASN	0	-0.008	-0.015	34.494	-0.003	-0.003	0.000	0.000	0.000	0.000
219	A	269	ASN	0	0.025	0.018	35.707	0.000	0.000	0.000	0.000	0.000	0.000
220	A	270	GLN	0	-0.001	-0.002	31.619	0.003	0.003	0.000	0.000	0.000	0.000
221	A	271	ALA	0	0.050	0.010	31.745	0.004	0.004	0.000	0.000	0.000	0.000
222	A	272	THR	0	0.022	0.036	32.923	-0.002	-0.002	0.000	0.000	0.000	0.000
223	A	273	THR	0	-0.021	-0.016	28.414	0.019	0.019	0.000	0.000	0.000	0.000
224	A	274	THR	0	0.016	0.004	26.518	-0.027	-0.027	0.000	0.000	0.000	0.000
225	A	275	GLN	0	-0.029	0.009	22.778	0.011	0.011	0.000	0.000	0.000	0.000
226	A	276	TYR	0	0.032	0.018	20.674	-0.014	-0.014	0.000	0.000	0.000	0.000
227	A	277	TYR	0	0.024	0.014	16.127	0.018	0.018	0.000	0.000	0.000	0.000
228	A	278	SER	0	-0.024	-0.011	18.981	0.031	0.031	0.000	0.000	0.000	0.000
229	A	279	LEU	0	-0.048	-0.022	13.927	-0.031	-0.031	0.000	0.000	0.000	0.000
230	A	280	GLU	-1	-0.911	-0.944	15.580	-0.144	-0.144	0.000	0.000	0.000	0.000
231	A	281	ALA	0	-0.020	-0.025	11.743	-0.073	-0.073	0.000	0.000	0.000	0.000
232	A	282	GLN	0	-0.001	0.008	10.924	0.130	0.130	0.000	0.000	0.000	0.000
233	A	283	VAL	0	-0.015	-0.021	10.974	0.023	0.023	0.000	0.000	0.000	0.000
234	A	284	THR	0	-0.038	-0.031	8.363	-0.163	-0.163	0.000	0.000	0.000	0.000
235	A	285	GLY	0	0.063	0.034	8.841	0.078	0.078	0.000	0.000	0.000	0.000
236	A	286	ASN	0	-0.053	-0.042	9.342	0.113	0.113	0.000	0.000	0.000	0.000
237	A	287	ARG	1	0.911	0.974	4.425	-2.572	-2.404	-0.001	-0.013	-0.154	0.000
238	A	288	PHE	0	-0.009	0.007	8.153	-0.312	-0.312	0.000	0.000	0.000	0.000
239	A	289	ASN	0	-0.001	-0.011	5.083	0.393	0.521	-0.001	-0.003	-0.124	0.000
240	A	290	GLY	0	0.003	-0.004	8.245	0.043	0.043	0.000	0.000	0.000	0.000
241	A	291	LYS	1	0.985	0.996	10.322	0.270	0.270	0.000	0.000	0.000	0.000
242	A	292	ALA	0	-0.029	-0.004	12.600	0.138	0.138	0.000	0.000	0.000	0.000
243	A	293	THR	0	-0.012	-0.018	14.134	-0.064	-0.064	0.000	0.000	0.000	0.000
244	A	294	ALA	0	-0.006	-0.010	17.597	0.063	0.063	0.000	0.000	0.000	0.000
245	A	295	THR	0	-0.019	-0.025	19.407	-0.020	-0.020	0.000	0.000	0.000	0.000
246	A	296	ASP	-1	-0.808	-0.881	22.822	0.064	0.064	0.000	0.000	0.000	0.000
247	A	297	LYS	1	0.891	0.928	20.134	0.156	0.156	0.000	0.000	0.000	0.000
248	A	298	PRO	0	-0.006	-0.009	23.892	0.005	0.005	0.000	0.000	0.000	0.000
249	A	299	GLN	0	-0.003	0.015	27.107	-0.020	-0.020	0.000	0.000	0.000	0.000
250	A	300	GLN	0	0.001	-0.010	28.935	-0.020	-0.020	0.000	0.000	0.000	0.000
251	A	301	ASN	0	-0.081	-0.035	26.682	-0.013	-0.013	0.000	0.000	0.000	0.000
252	A	302	SER	0	-0.010	0.001	29.429	0.000	0.000	0.000	0.000	0.000	0.000
253	A	303	GLU	-1	-0.853	-0.936	30.356	0.016	0.016	0.000	0.000	0.000	0.000
254	A	304	THR	0	-0.058	-0.030	26.590	-0.007	-0.007	0.000	0.000	0.000	0.000
255	A	305	LYS	1	0.875	0.945	25.824	-0.040	-0.040	0.000	0.000	0.000	0.000
256	A	306	GLU	-1	-0.904	-0.960	27.485	0.129	0.129	0.000	0.000	0.000	0.000
257	A	307	HIS	0	0.018	0.008	22.922	0.034	0.034	0.000	0.000	0.000	0.000
258	A	308	PRO	0	-0.027	-0.015	19.543	-0.026	-0.026	0.000	0.000	0.000	0.000
259	A	309	PHE	0	0.004	0.000	17.986	-0.027	-0.027	0.000	0.000	0.000	0.000
260	A	310	VAL	0	-0.026	-0.010	19.826	-0.025	-0.025	0.000	0.000	0.000	0.000
261	A	311	SER	0	-0.001	-0.005	16.784	-0.057	-0.057	0.000	0.000	0.000	0.000
262	A	312	ASP	-1	-0.800	-0.887	15.992	-0.121	-0.121	0.000	0.000	0.000	0.000
263	A	313	SER	0	-0.009	-0.018	9.973	-0.028	-0.028	0.000	0.000	0.000	0.000
264	A	314	SER	0	-0.104	-0.049	10.934	0.009	0.009	0.000	0.000	0.000	0.000
265	A	315	SER	0	0.065	0.035	5.405	-0.109	-0.109	0.000	0.000	0.000	0.000
266	A	316	LEU	0	-0.018	0.003	6.356	0.290	0.290	0.000	0.000	0.000	0.000
267	A	317	SER	0	-0.028	-0.025	4.185	-1.213	-1.005	-0.001	-0.012	-0.195	0.000
268	A	318	GLY	0	0.038	-0.006	6.324	0.487	0.487	0.000	0.000	0.000	0.000
269	A	319	GLY	0	-0.064	-0.021	7.049	0.183	0.183	0.000	0.000	0.000	0.000
270	A	320	PHE	0	-0.007	0.011	9.247	-0.037	-0.037	0.000	0.000	0.000	0.000
271	A	321	PHE	0	0.009	-0.004	9.454	0.096	0.096	0.000	0.000	0.000	0.000
272	A	322	GLY	0	0.042	0.043	14.638	-0.038	-0.038	0.000	0.000	0.000	0.000
273	A	323	PRO	0	-0.044	-0.029	17.917	-0.018	-0.018	0.000	0.000	0.000	0.000
274	A	324	GLN	0	-0.085	-0.063	20.129	-0.062	-0.062	0.000	0.000	0.000	0.000
275	A	325	GLY	0	0.066	0.030	16.344	-0.020	-0.020	0.000	0.000	0.000	0.000
276	A	326	GLU	-1	-0.844	-0.894	17.055	0.352	0.352	0.000	0.000	0.000	0.000
277	A	327	GLU	-1	-0.715	-0.861	17.102	0.606	0.606	0.000	0.000	0.000	0.000
278	A	328	LEU	0	-0.032	-0.006	12.794	0.026	0.026	0.000	0.000	0.000	0.000
279	A	329	GLY	0	0.002	-0.007	11.468	-0.026	-0.026	0.000	0.000	0.000	0.000
280	A	330	PHE	0	-0.059	-0.031	8.887	0.075	0.075	0.000	0.000	0.000	0.000
281	A	331	ARG	1	0.836	0.905	1.906	-24.915	-28.755	13.785	-4.551	-5.394	0.041
282	A	332	PHE	0	-0.016	0.000	7.275	-0.281	-0.281	0.000	0.000	0.000	0.000
283	A	333	LEU	0	0.047	0.031	7.555	0.406	0.406	0.000	0.000	0.000	0.000
284	A	334	SER	0	-0.030	-0.026	9.148	-0.287	-0.287	0.000	0.000	0.000	0.000
285	A	335	ASP	-1	-0.744	-0.871	11.880	-0.774	-0.774	0.000	0.000	0.000	0.000
286	A	336	ASP	-1	-0.845	-0.900	13.166	0.023	0.023	0.000	0.000	0.000	0.000
287	A	337	GLN	0	-0.018	-0.008	11.282	0.054	0.054	0.000	0.000	0.000	0.000
288	A	338	LYS	1	0.695	0.838	13.654	-0.027	-0.027	0.000	0.000	0.000	0.000
289	A	339	VAL	0	0.020	0.008	14.514	0.094	0.094	0.000	0.000	0.000	0.000
290	A	340	ALA	0	0.009	0.024	10.801	-0.049	-0.049	0.000	0.000	0.000	0.000
291	A	341	VAL	0	-0.014	-0.018	10.863	-0.034	-0.034	0.000	0.000	0.000	0.000
292	A	342	VAL	0	-0.020	-0.003	9.785	0.297	0.297	0.000	0.000	0.000	0.000
293	A	343	GLY	0	0.056	0.006	12.115	-0.261	-0.261	0.000	0.000	0.000	0.000
294	A	344	SER	0	-0.016	0.013	13.462	0.206	0.206	0.000	0.000	0.000	0.000
295	A	345	ALA	0	-0.027	-0.011	15.732	-0.101	-0.101	0.000	0.000	0.000	0.000
296	A	346	LYS	1	0.851	0.934	17.874	-0.336	-0.336	0.000	0.000	0.000	0.000
297	A	347	THR	0	0.023	-0.004	20.582	-0.039	-0.039	0.000	0.000	0.000	0.000
298	A	348	LYS	1	0.877	0.936	23.626	-0.197	-0.197	0.000	0.000	0.000	0.000
299	A	349	ASP	-1	-0.801	-0.886	26.701	0.313	0.313	0.000	0.000	0.000	0.000
300	A	350	LYS	1	0.923	0.971	29.324	-0.213	-0.213	0.000	0.000	0.000	0.000
301	A	380	LYS	1	0.811	0.890	25.290	0.007	0.007	0.000	0.000	0.000	0.000
302	A	381	LEU	0	0.014	0.007	23.000	-0.004	-0.004	0.000	0.000	0.000	0.000
303	A	382	THR	0	-0.005	-0.013	19.296	-0.029	-0.029	0.000	0.000	0.000	0.000
304	A	383	THR	0	0.008	0.001	19.073	0.025	0.025	0.000	0.000	0.000	0.000
305	A	384	VAL	0	0.007	-0.002	13.870	-0.034	-0.034	0.000	0.000	0.000	0.000
306	A	385	LEU	0	-0.045	-0.010	11.647	-0.059	-0.059	0.000	0.000	0.000	0.000
307	A	386	ASP	-1	-0.796	-0.834	15.097	-0.049	-0.049	0.000	0.000	0.000	0.000
308	A	387	ALA	0	0.008	-0.007	14.678	-0.055	-0.055	0.000	0.000	0.000	0.000
309	A	388	VAL	0	-0.039	-0.001	16.816	0.058	0.058	0.000	0.000	0.000	0.000
310	A	389	GLU	-1	-0.731	-0.847	20.172	0.014	0.014	0.000	0.000	0.000	0.000
311	A	390	LEU	0	-0.049	-0.033	22.064	0.023	0.023	0.000	0.000	0.000	0.000
312	A	391	LYS	1	0.909	0.942	24.850	-0.079	-0.079	0.000	0.000	0.000	0.000
313	A	392	LEU	0	-0.004	0.025	27.830	-0.004	-0.004	0.000	0.000	0.000	0.000
314	A	393	GLY	0	0.026	-0.009	30.473	0.006	0.006	0.000	0.000	0.000	0.000
315	A	394	ASP	-1	-0.890	-0.951	30.316	0.056	0.056	0.000	0.000	0.000	0.000
316	A	395	LYS	1	0.905	0.950	31.540	-0.053	-0.053	0.000	0.000	0.000	0.000
317	A	396	LYS	1	0.808	0.895	29.217	-0.075	-0.075	0.000	0.000	0.000	0.000
318	A	397	VAL	0	-0.011	0.008	25.115	0.000	0.000	0.000	0.000	0.000	0.000
319	A	398	GLN	0	0.006	-0.006	23.121	0.008	0.008	0.000	0.000	0.000	0.000
320	A	399	LYS	1	0.928	0.959	19.772	-0.135	-0.135	0.000	0.000	0.000	0.000
321	A	400	LEU	0	0.056	0.043	16.120	0.037	0.037	0.000	0.000	0.000	0.000
322	A	401	ASP	-1	-0.797	-0.873	13.424	0.456	0.456	0.000	0.000	0.000	0.000
323	A	402	ASN	0	-0.011	-0.036	10.137	-0.072	-0.072	0.000	0.000	0.000	0.000
324	A	403	PHE	0	0.002	-0.011	6.197	0.263	0.263	0.000	0.000	0.000	0.000
325	A	404	SER	0	0.029	0.016	6.348	0.052	0.052	0.000	0.000	0.000	0.000
326	A	405	ASN	0	0.018	0.017	4.643	0.149	0.236	-0.001	-0.004	-0.082	0.000
327	A	406	ALA	0	0.047	0.028	7.469	0.124	0.124	0.000	0.000	0.000	0.000
328	A	407	ALA	0	-0.038	-0.020	8.942	0.141	0.141	0.000	0.000	0.000	0.000
329	A	408	GLN	0	-0.017	-0.013	5.057	0.156	0.156	0.000	0.000	0.000	0.000
330	A	409	LEU	0	0.002	0.016	9.503	0.130	0.130	0.000	0.000	0.000	0.000
331	A	410	VAL	0	-0.022	-0.019	9.954	0.029	0.029	0.000	0.000	0.000	0.000
332	A	411	VAL	0	0.015	0.011	13.099	0.048	0.048	0.000	0.000	0.000	0.000
333	A	412	ASP	-1	-0.755	-0.865	16.072	0.216	0.216	0.000	0.000	0.000	0.000
334	A	413	GLY	0	-0.022	-0.006	13.466	0.038	0.038	0.000	0.000	0.000	0.000
335	A	414	ILE	0	-0.041	-0.002	12.427	0.171	0.171	0.000	0.000	0.000	0.000
336	A	415	MET	0	-0.053	-0.031	7.646	-0.134	-0.134	0.000	0.000	0.000	0.000
337	A	416	ILE	0	0.003	0.004	10.693	-0.002	-0.002	0.000	0.000	0.000	0.000
338	A	417	PRO	0	0.020	0.026	9.610	-0.129	-0.129	0.000	0.000	0.000	0.000
339	A	418	LEU	0	-0.002	-0.008	11.129	0.179	0.179	0.000	0.000	0.000	0.000
340	A	419	LEU	0	-0.014	-0.029	11.050	0.045	0.045	0.000	0.000	0.000	0.000
341	A	420	PRO	0	0.001	0.017	12.865	0.037	0.037	0.000	0.000	0.000	0.000
342	A	439	ALA	0	0.017	-0.007	22.900	0.008	0.008	0.000	0.000	0.000	0.000
343	A	440	PHE	0	-0.029	-0.012	22.480	-0.038	-0.038	0.000	0.000	0.000	0.000
344	A	441	THR	0	0.040	0.017	22.049	-0.028	-0.028	0.000	0.000	0.000	0.000
345	A	442	ARG	1	0.929	0.991	15.461	0.538	0.538	0.000	0.000	0.000	0.000
346	A	443	LYS	1	0.928	0.957	21.603	0.147	0.147	0.000	0.000	0.000	0.000
347	A	444	PHE	0	-0.095	-0.046	15.711	-0.012	-0.012	0.000	0.000	0.000	0.000
348	A	445	ASP	-1	-0.753	-0.885	21.390	-0.025	-0.025	0.000	0.000	0.000	0.000
349	A	446	HIS	0	-0.016	0.000	13.996	-0.054	-0.054	0.000	0.000	0.000	0.000
350	A	447	THR	0	0.024	-0.009	18.861	0.039	0.039	0.000	0.000	0.000	0.000
351	A	448	PRO	0	-0.024	0.006	15.608	0.018	0.018	0.000	0.000	0.000	0.000
352	A	479	LYS	1	0.850	0.917	20.933	-0.138	-0.138	0.000	0.000	0.000	0.000
353	A	480	THR	0	-0.014	-0.012	21.883	-0.006	-0.006	0.000	0.000	0.000	0.000
354	A	481	TYR	0	-0.041	-0.036	19.243	0.009	0.009	0.000	0.000	0.000	0.000
355	A	482	GLU	-1	-0.856	-0.902	21.386	-0.121	-0.121	0.000	0.000	0.000	0.000
356	A	483	VAL	0	-0.012	0.000	17.779	0.008	0.008	0.000	0.000	0.000	0.000
357	A	484	GLU	-1	-0.789	-0.874	21.176	-0.195	-0.195	0.000	0.000	0.000	0.000
358	A	485	VAL	0	-0.024	-0.018	16.364	0.002	0.002	0.000	0.000	0.000	0.000
359	A	486	CYS	0	-0.030	-0.001	18.956	0.005	0.005	0.000	0.000	0.000	0.000
360	A	488	SER	0	0.032	0.006	18.397	-0.049	-0.049	0.000	0.000	0.000	0.000
361	A	489	ASN	0	0.005	-0.002	18.998	-0.044	-0.044	0.000	0.000	0.000	0.000
362	A	490	LEU	0	-0.028	-0.002	17.772	0.016	0.016	0.000	0.000	0.000	0.000
363	A	491	ASN	0	-0.049	-0.041	13.879	-0.088	-0.088	0.000	0.000	0.000	0.000
364	A	492	TYR	0	0.002	0.010	12.268	-0.137	-0.137	0.000	0.000	0.000	0.000
365	A	493	LEU	0	-0.029	-0.002	13.872	0.062	0.062	0.000	0.000	0.000	0.000
366	A	494	LYS	1	0.820	0.914	13.351	0.635	0.635	0.000	0.000	0.000	0.000
367	A	495	TYR	0	0.027	0.001	16.456	0.052	0.052	0.000	0.000	0.000	0.000
368	A	496	GLY	0	0.016	0.013	19.406	-0.025	-0.025	0.000	0.000	0.000	0.000
369	A	497	MET	0	-0.011	0.005	21.951	0.028	0.028	0.000	0.000	0.000	0.000
370	A	498	LEU	0	0.012	-0.004	19.457	-0.026	-0.026	0.000	0.000	0.000	0.000
371	A	499	THR	0	-0.012	-0.013	22.578	0.029	0.029	0.000	0.000	0.000	0.000
372	A	500	ARG	1	0.822	0.925	21.131	-0.100	-0.100	0.000	0.000	0.000	0.000
373	A	501	LYS	1	0.819	0.903	24.658	0.035	0.035	0.000	0.000	0.000	0.000
374	A	502	ASN	0	0.038	0.032	26.023	0.031	0.031	0.000	0.000	0.000	0.000
375	A	523	VAL	0	-0.016	-0.011	29.536	0.001	0.001	0.000	0.000	0.000	0.000
376	A	524	GLU	-1	-0.886	-0.947	26.131	0.096	0.096	0.000	0.000	0.000	0.000
377	A	525	GLN	0	0.001	-0.023	27.237	-0.020	-0.020	0.000	0.000	0.000	0.000
378	A	526	SER	0	-0.046	-0.040	23.940	0.004	0.004	0.000	0.000	0.000	0.000
379	A	527	MET	0	-0.002	0.013	23.749	-0.025	-0.025	0.000	0.000	0.000	0.000
380	A	528	PHE	0	0.005	0.013	16.519	0.023	0.023	0.000	0.000	0.000	0.000
381	A	529	LEU	0	-0.006	0.001	18.559	-0.029	-0.029	0.000	0.000	0.000	0.000
382	A	530	GLN	0	-0.028	-0.040	11.784	0.133	0.133	0.000	0.000	0.000	0.000
383	A	531	GLY	0	0.031	0.010	14.296	-0.065	-0.065	0.000	0.000	0.000	0.000
384	A	532	GLU	-1	-0.839	-0.908	9.773	-0.843	-0.843	0.000	0.000	0.000	0.000
385	A	533	ARG	1	0.799	0.865	13.325	0.066	0.066	0.000	0.000	0.000	0.000
386	A	534	THR	0	-0.056	-0.007	15.770	-0.011	-0.011	0.000	0.000	0.000	0.000
387	A	535	ASP	-1	-0.804	-0.929	17.327	-0.100	-0.100	0.000	0.000	0.000	0.000
388	A	536	GLU	-1	-0.779	-0.862	18.995	-0.036	-0.036	0.000	0.000	0.000	0.000
389	A	537	LYS	1	0.832	0.890	21.997	0.064	0.064	0.000	0.000	0.000	0.000
390	A	538	GLU	-1	-0.843	-0.901	19.954	-0.256	-0.256	0.000	0.000	0.000	0.000
391	A	539	ILE	0	-0.040	0.003	22.604	-0.021	-0.021	0.000	0.000	0.000	0.000
392	A	540	PRO	0	0.002	0.003	24.385	0.012	0.012	0.000	0.000	0.000	0.000
393	A	541	SER	0	-0.015	-0.024	27.376	0.013	0.013	0.000	0.000	0.000	0.000
394	A	542	GLU	-1	-0.912	-0.943	28.849	-0.189	-0.189	0.000	0.000	0.000	0.000
395	A	543	GLN	0	0.028	0.003	32.072	-0.001	-0.001	0.000	0.000	0.000	0.000
396	A	544	ASN	0	-0.056	-0.028	34.185	-0.001	-0.001	0.000	0.000	0.000	0.000
397	A	545	ILE	0	0.038	0.026	28.031	-0.010	-0.010	0.000	0.000	0.000	0.000
398	A	546	VAL	0	0.016	0.011	30.989	0.004	0.004	0.000	0.000	0.000	0.000
399	A	547	TYR	0	-0.056	-0.040	23.863	-0.009	-0.009	0.000	0.000	0.000	0.000
400	A	548	ARG	1	0.942	0.973	27.738	0.184	0.184	0.000	0.000	0.000	0.000
401	A	549	GLY	0	0.013	0.007	26.224	-0.026	-0.026	0.000	0.000	0.000	0.000
402	A	550	SER	0	-0.027	-0.001	26.157	0.020	0.020	0.000	0.000	0.000	0.000
403	A	551	TRP	0	-0.027	-0.015	26.551	0.001	0.001	0.000	0.000	0.000	0.000
404	A	552	TYR	0	-0.017	-0.005	23.476	-0.010	-0.010	0.000	0.000	0.000	0.000
405	A	553	GLY	0	0.030	-0.006	27.902	0.005	0.005	0.000	0.000	0.000	0.000
406	A	554	TYR	0	0.003	-0.003	30.955	0.001	0.001	0.000	0.000	0.000	0.000
407	A	555	ILE	0	-0.017	-0.015	33.139	0.004	0.004	0.000	0.000	0.000	0.000
408	A	556	ALA	0	0.051	0.035	36.549	-0.001	-0.001	0.000	0.000	0.000	0.000
409	A	557	ASN	0	-0.010	-0.022	39.334	0.004	0.004	0.000	0.000	0.000	0.000
410	A	558	ASP	-1	-0.794	-0.904	41.294	0.002	0.002	0.000	0.000	0.000	0.000
411	A	559	LYS	1	0.792	0.894	43.452	0.007	0.007	0.000	0.000	0.000	0.000
412	A	560	SER	0	-0.050	-0.014	45.438	-0.001	-0.001	0.000	0.000	0.000	0.000
413	A	561	THR	0	0.093	0.050	43.267	0.002	0.002	0.000	0.000	0.000	0.000
414	A	562	SER	0	-0.040	-0.031	37.940	0.003	0.003	0.000	0.000	0.000	0.000
415	A	563	TRP	0	0.005	0.005	34.232	-0.002	-0.002	0.000	0.000	0.000	0.000
416	A	564	SER	0	0.006	-0.005	32.681	0.005	0.005	0.000	0.000	0.000	0.000
417	A	565	GLY	0	-0.011	0.019	32.746	-0.001	-0.001	0.000	0.000	0.000	0.000
418	A	566	ASN	0	-0.029	-0.043	27.907	0.011	0.011	0.000	0.000	0.000	0.000
419	A	567	ALA	0	0.009	0.014	25.491	0.002	0.002	0.000	0.000	0.000	0.000
420	A	568	SER	0	-0.022	-0.028	27.579	-0.004	-0.004	0.000	0.000	0.000	0.000
421	A	569	ASN	0	0.003	0.000	27.426	-0.001	-0.001	0.000	0.000	0.000	0.000
422	A	570	ALA	0	-0.001	0.007	29.384	0.001	0.001	0.000	0.000	0.000	0.000
423	A	571	THR	0	-0.009	-0.017	33.035	0.002	0.002	0.000	0.000	0.000	0.000
424	A	572	SER	0	0.005	0.003	35.616	0.000	0.000	0.000	0.000	0.000	0.000
425	A	573	GLY	0	0.051	0.038	33.388	0.007	0.007	0.000	0.000	0.000	0.000
426	A	574	ASN	0	0.002	-0.009	30.254	0.011	0.011	0.000	0.000	0.000	0.000
427	A	575	ARG	1	0.823	0.920	30.694	0.110	0.110	0.000	0.000	0.000	0.000
428	A	576	ALA	0	0.009	0.002	28.771	0.014	0.014	0.000	0.000	0.000	0.000
429	A	577	GLU	-1	-0.896	-0.957	30.850	-0.141	-0.141	0.000	0.000	0.000	0.000
430	A	578	PHE	0	0.020	0.011	28.296	0.008	0.008	0.000	0.000	0.000	0.000
431	A	579	THR	0	0.002	-0.003	31.418	-0.010	-0.010	0.000	0.000	0.000	0.000
432	A	580	VAL	0	-0.017	-0.014	28.226	0.009	0.009	0.000	0.000	0.000	0.000
433	A	581	ASN	0	0.021	0.010	31.533	-0.010	-0.010	0.000	0.000	0.000	0.000
434	A	582	PHE	0	0.090	0.046	26.085	0.012	0.012	0.000	0.000	0.000	0.000
435	A	583	ALA	0	0.030	0.011	31.720	0.002	0.002	0.000	0.000	0.000	0.000
436	A	584	ASP	-1	-0.831	-0.906	34.377	-0.066	-0.066	0.000	0.000	0.000	0.000
437	A	585	LYS	1	0.774	0.886	31.380	0.077	0.077	0.000	0.000	0.000	0.000
438	A	586	LYS	1	0.863	0.928	33.223	0.077	0.077	0.000	0.000	0.000	0.000
439	A	587	ILE	0	-0.013	-0.002	28.350	-0.012	-0.012	0.000	0.000	0.000	0.000
440	A	588	THR	0	0.042	0.025	32.338	0.009	0.009	0.000	0.000	0.000	0.000
441	A	589	GLY	0	0.029	0.013	32.603	-0.013	-0.013	0.000	0.000	0.000	0.000
442	A	590	THR	0	-0.039	-0.008	33.378	0.015	0.015	0.000	0.000	0.000	0.000
443	A	591	LEU	0	-0.017	-0.014	29.537	-0.012	-0.012	0.000	0.000	0.000	0.000
444	A	592	THR	0	0.001	-0.009	33.536	0.012	0.012	0.000	0.000	0.000	0.000
445	A	593	ALA	0	0.014	0.008	34.835	-0.009	-0.009	0.000	0.000	0.000	0.000
446	A	594	ASP	-1	-0.818	-0.928	34.796	-0.113	-0.113	0.000	0.000	0.000	0.000
447	A	595	ASN	0	-0.091	-0.052	36.461	0.007	0.007	0.000	0.000	0.000	0.000
448	A	596	ARG	1	0.858	0.959	39.335	0.080	0.080	0.000	0.000	0.000	0.000
449	A	597	GLN	0	-0.009	-0.013	40.516	-0.010	-0.010	0.000	0.000	0.000	0.000
450	A	598	GLU	-1	-0.942	-0.969	41.651	-0.064	-0.064	0.000	0.000	0.000	0.000
451	A	599	ALA	0	-0.012	0.005	38.553	-0.004	-0.004	0.000	0.000	0.000	0.000
452	A	600	THR	0	-0.023	-0.017	36.524	0.004	0.004	0.000	0.000	0.000	0.000
453	A	601	PHE	0	0.014	-0.017	34.273	0.008	0.008	0.000	0.000	0.000	0.000
454	A	602	THR	0	0.008	0.019	36.260	-0.007	-0.007	0.000	0.000	0.000	0.000
455	A	603	ILE	0	-0.002	-0.021	30.992	0.006	0.006	0.000	0.000	0.000	0.000
456	A	604	ASP	-1	-0.819	-0.891	34.598	-0.073	-0.073	0.000	0.000	0.000	0.000
457	A	605	GLY	0	0.008	-0.006	32.701	0.009	0.009	0.000	0.000	0.000	0.000
458	A	606	ASN	0	-0.030	-0.015	32.343	-0.010	-0.010	0.000	0.000	0.000	0.000
459	A	607	ILE	0	-0.015	0.001	27.413	0.002	0.002	0.000	0.000	0.000	0.000
460	A	608	LYS	1	0.852	0.907	27.833	0.023	0.023	0.000	0.000	0.000	0.000
461	A	609	ASP	-1	-0.824	-0.902	24.510	-0.029	-0.029	0.000	0.000	0.000	0.000
462	A	610	ASN	0	0.037	0.028	19.414	0.003	0.003	0.000	0.000	0.000	0.000
463	A	611	GLY	0	0.052	0.002	22.264	-0.021	-0.021	0.000	0.000	0.000	0.000
464	A	612	PHE	0	-0.045	-0.028	24.227	0.000	0.000	0.000	0.000	0.000	0.000
465	A	613	GLU	-1	-0.848	-0.896	27.111	-0.017	-0.017	0.000	0.000	0.000	0.000
466	A	614	GLY	0	0.059	0.019	29.786	-0.003	-0.003	0.000	0.000	0.000	0.000
467	A	615	THR	0	-0.050	-0.005	32.875	0.006	0.006	0.000	0.000	0.000	0.000
468	A	616	ALA	0	-0.008	-0.014	33.284	-0.009	-0.009	0.000	0.000	0.000	0.000
469	A	617	LYS	1	0.876	0.946	35.418	0.058	0.058	0.000	0.000	0.000	0.000
470	A	618	THR	0	0.005	0.000	38.701	-0.005	-0.005	0.000	0.000	0.000	0.000
471	A	619	ALA	0	0.064	0.040	40.293	0.002	0.002	0.000	0.000	0.000	0.000
472	A	620	GLU	-1	-0.922	-0.956	43.411	-0.035	-0.035	0.000	0.000	0.000	0.000
473	A	621	SER	0	-0.020	-0.005	46.323	0.004	0.004	0.000	0.000	0.000	0.000
474	A	622	GLY	0	-0.058	-0.032	44.627	0.002	0.002	0.000	0.000	0.000	0.000
475	A	623	PHE	0	0.022	-0.002	39.026	-0.004	-0.004	0.000	0.000	0.000	0.000
476	A	624	ASP	-1	-0.867	-0.973	42.625	-0.039	-0.039	0.000	0.000	0.000	0.000
477	A	625	LEU	0	-0.071	0.005	40.533	-0.005	-0.005	0.000	0.000	0.000	0.000
478	A	626	ASP	-1	-0.829	-0.931	42.013	-0.051	-0.051	0.000	0.000	0.000	0.000
479	A	627	GLN	0	0.018	0.003	44.392	-0.001	-0.001	0.000	0.000	0.000	0.000
480	A	628	SER	0	-0.030	-0.019	46.397	0.000	0.000	0.000	0.000	0.000	0.000
481	A	629	ASN	0	-0.031	0.001	48.372	0.006	0.006	0.000	0.000	0.000	0.000
482	A	630	THR	0	0.012	0.014	50.318	-0.001	-0.001	0.000	0.000	0.000	0.000
483	A	631	THR	0	-0.037	-0.024	52.548	0.003	0.003	0.000	0.000	0.000	0.000
484	A	632	ARG	1	0.956	0.969	52.485	0.016	0.016	0.000	0.000	0.000	0.000
485	A	633	THR	0	-0.018	-0.034	50.270	0.002	0.002	0.000	0.000	0.000	0.000
486	A	634	PRO	0	-0.011	0.016	45.598	0.003	0.003	0.000	0.000	0.000	0.000
487	A	635	LYS	1	0.867	0.914	45.572	0.034	0.034	0.000	0.000	0.000	0.000
488	A	636	ALA	0	-0.027	0.015	40.572	0.003	0.003	0.000	0.000	0.000	0.000
489	A	637	TYR	0	0.038	0.031	42.716	-0.004	-0.004	0.000	0.000	0.000	0.000
490	A	638	ILE	0	-0.029	-0.004	36.654	0.005	0.005	0.000	0.000	0.000	0.000
491	A	639	THR	0	0.029	0.020	40.133	-0.003	-0.003	0.000	0.000	0.000	0.000
492	A	640	ASP	-1	-0.850	-0.936	38.635	-0.031	-0.031	0.000	0.000	0.000	0.000
493	A	641	ALA	0	-0.040	-0.005	34.133	0.007	0.007	0.000	0.000	0.000	0.000
494	A	642	LYS	1	0.812	0.884	31.905	0.011	0.011	0.000	0.000	0.000	0.000
495	A	643	VAL	0	-0.032	-0.005	28.488	0.000	0.000	0.000	0.000	0.000	0.000
496	A	644	GLN	0	-0.040	-0.025	25.580	0.004	0.004	0.000	0.000	0.000	0.000
497	A	645	GLY	0	0.081	0.026	23.601	-0.011	-0.011	0.000	0.000	0.000	0.000
498	A	646	GLY	0	-0.055	0.000	21.422	0.024	0.024	0.000	0.000	0.000	0.000
499	A	647	PHE	0	-0.029	-0.020	21.308	-0.016	-0.016	0.000	0.000	0.000	0.000
500	A	648	TYR	0	-0.055	-0.073	16.308	0.004	0.004	0.000	0.000	0.000	0.000
501	A	649	GLY	0	0.072	0.024	15.392	-0.021	-0.021	0.000	0.000	0.000	0.000
502	A	650	PRO	0	-0.025	-0.007	14.989	0.043	0.043	0.000	0.000	0.000	0.000
503	A	651	LYS	1	0.815	0.894	17.435	0.271	0.271	0.000	0.000	0.000	0.000
504	A	652	ALA	0	0.005	0.011	20.168	0.017	0.017	0.000	0.000	0.000	0.000
505	A	653	GLU	-1	-0.877	-0.924	18.805	-0.472	-0.472	0.000	0.000	0.000	0.000
506	A	654	GLU	-1	-0.707	-0.867	17.310	-0.516	-0.516	0.000	0.000	0.000	0.000
507	A	655	LEU	0	-0.014	0.017	20.886	0.013	0.013	0.000	0.000	0.000	0.000
508	A	656	GLY	0	0.031	-0.007	21.564	-0.019	-0.019	0.000	0.000	0.000	0.000
509	A	657	GLY	0	0.022	0.011	22.549	0.016	0.016	0.000	0.000	0.000	0.000
510	A	658	TRP	0	-0.023	-0.009	21.406	-0.010	-0.010	0.000	0.000	0.000	0.000
511	A	659	PHE	0	0.021	0.002	25.910	0.009	0.009	0.000	0.000	0.000	0.000
512	A	660	ALA	0	0.004	-0.001	29.164	-0.006	-0.006	0.000	0.000	0.000	0.000
513	A	661	TYR	0	-0.077	-0.004	31.197	0.006	0.006	0.000	0.000	0.000	0.000
514	A	662	PRO	0	0.082	0.018	34.939	-0.003	-0.003	0.000	0.000	0.000	0.000
515	A	663	GLY	0	0.076	0.014	33.735	0.003	0.003	0.000	0.000	0.000	0.000
516	A	664	ASP	-1	-0.913	-0.939	33.517	0.065	0.065	0.000	0.000	0.000	0.000
517	A	674	SER	0	-0.011	-0.016	45.637	0.001	0.001	0.000	0.000	0.000	0.000
518	A	675	GLY	0	0.012	0.005	44.758	-0.003	-0.003	0.000	0.000	0.000	0.000
519	A	676	ASN	0	-0.043	-0.022	43.442	0.001	0.001	0.000	0.000	0.000	0.000
520	A	677	SER	0	-0.019	0.000	40.880	-0.002	-0.002	0.000	0.000	0.000	0.000
521	A	678	SER	0	0.041	0.033	36.773	0.005	0.005	0.000	0.000	0.000	0.000
522	A	679	ALA	0	0.005	-0.010	34.260	-0.007	-0.007	0.000	0.000	0.000	0.000
523	A	680	THR	0	-0.026	0.002	28.480	0.009	0.009	0.000	0.000	0.000	0.000
524	A	681	VAL	0	-0.039	-0.011	28.649	-0.008	-0.008	0.000	0.000	0.000	0.000
525	A	682	VAL	0	0.005	0.009	23.114	0.007	0.007	0.000	0.000	0.000	0.000
526	A	683	PHE	0	0.035	0.012	25.019	-0.005	-0.005	0.000	0.000	0.000	0.000
527	A	684	GLY	0	0.027	0.020	22.236	-0.002	-0.002	0.000	0.000	0.000	0.000
528	A	685	ALA	0	-0.037	-0.026	23.214	0.007	0.007	0.000	0.000	0.000	0.000
529	A	686	LYS	1	0.839	0.920	19.601	0.443	0.443	0.000	0.000	0.000	0.000
530	A	687	ARG	1	0.906	0.962	23.753	0.279	0.279	0.000	0.000	0.000	0.000
531	A	688	GLN	0	-0.047	-0.021	25.799	-0.025	-0.025	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:37:GLN)