FMO DATABASE

FMODB ID: R8ZR8

Calculation Name: 3H1T-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3H1T

Chain ID: A

ChEMBL ID:

UniProt ID: Q7MPU7

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	527
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-10897575.98548
FMO2-HF: Nuclear repulsion	10686475.838179
FMO2-HF: Total energy	-211100.147301
FMO2-MP2: Total energy	-211722.533079

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:21:SER)

Summations of interaction energy for fragment #1(A:21:SER)

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.
-4.697	-1.719	0.862	-1.589	-2.251	0

Interaction energy analysis for fragmet #1(A:21:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.001 / q_NPA : -0.019

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].
3	A	23	ALA	0	-0.029	0.005	2.318	-2.914	-0.025	0.862	-1.581	-2.170
4	A	24	LEU	0	-0.041	-0.013	3.838	-1.321	-1.232	0.000	-0.008	-0.081
5	A	25	ASN	0	0.027	0.001	6.870	0.282	0.282	0.000	0.000	0.000
6	A	26	GLU	-1	-0.813	-0.905	8.699	-0.163	-0.163	0.000	0.000	0.000
7	A	27	ALA	0	0.044	0.018	11.794	0.029	0.029	0.000	0.000	0.000
8	A	28	ASP	-1	-0.848	-0.924	9.706	-0.843	-0.843	0.000	0.000	0.000
9	A	29	THR	0	-0.005	0.003	10.022	0.042	0.042	0.000	0.000	0.000
10	A	30	CYS	0	0.048	0.032	12.466	0.070	0.070	0.000	0.000	0.000
11	A	31	ARG	1	0.845	0.928	12.042	0.636	0.636	0.000	0.000	0.000
12	A	32	VAL	0	-0.056	-0.036	12.738	0.028	0.028	0.000	0.000	0.000
13	A	33	TYR	0	-0.087	-0.034	11.064	0.053	0.053	0.000	0.000	0.000
14	A	34	VAL	0	0.018	0.013	16.258	0.029	0.029	0.000	0.000	0.000
15	A	35	THR	0	0.027	-0.013	18.670	0.029	0.029	0.000	0.000	0.000
16	A	36	PRO	0	-0.043	-0.018	18.919	0.023	0.023	0.000	0.000	0.000
17	A	37	LYS	1	0.966	0.989	18.682	0.153	0.153	0.000	0.000	0.000
18	A	38	LEU	0	-0.018	0.007	22.691	0.017	0.017	0.000	0.000	0.000
19	A	39	LYS	1	0.785	0.860	24.038	0.162	0.162	0.000	0.000	0.000
20	A	40	GLU	-1	-0.958	-0.974	22.954	-0.135	-0.135	0.000	0.000	0.000
21	A	41	SER	0	-0.074	-0.035	26.475	0.011	0.011	0.000	0.000	0.000
22	A	42	GLY	0	-0.020	-0.026	28.929	0.008	0.008	0.000	0.000	0.000
23	A	43	TRP	0	-0.009	-0.017	28.044	0.006	0.006	0.000	0.000	0.000
24	A	44	GLU	-1	-0.832	-0.889	28.143	-0.130	-0.130	0.000	0.000	0.000
25	A	45	ASN	0	-0.042	-0.001	30.873	-0.001	-0.001	0.000	0.000	0.000
26	A	46	ASN	0	-0.008	-0.002	34.293	0.003	0.003	0.000	0.000	0.000
27	A	47	PRO	0	-0.021	-0.020	37.117	0.002	0.002	0.000	0.000	0.000
28	A	48	SER	0	-0.033	-0.028	33.463	0.000	0.000	0.000	0.000	0.000
29	A	49	ALA	0	-0.039	-0.021	31.789	-0.002	-0.002	0.000	0.000	0.000
30	A	50	ILE	0	0.023	0.019	25.163	0.002	0.002	0.000	0.000	0.000
31	A	51	THR	0	-0.095	-0.061	27.861	0.001	0.001	0.000	0.000	0.000
32	A	52	GLU	-1	-0.862	-0.923	21.000	-0.188	-0.188	0.000	0.000	0.000
33	A	53	GLN	0	-0.062	-0.045	20.018	0.018	0.018	0.000	0.000	0.000
34	A	54	TYR	0	-0.006	0.008	24.133	0.009	0.009	0.000	0.000	0.000
35	A	55	THR	0	0.010	0.013	27.496	0.002	0.002	0.000	0.000	0.000
36	A	56	PHE	0	-0.019	-0.013	28.457	0.002	0.002	0.000	0.000	0.000
37	A	57	THR	0	-0.084	-0.036	31.488	0.004	0.004	0.000	0.000	0.000
38	A	58	ASP	-1	-0.830	-0.930	32.636	-0.040	-0.040	0.000	0.000	0.000
39	A	59	GLY	0	-0.023	-0.012	32.419	0.000	0.000	0.000	0.000	0.000
40	A	60	ARG	1	0.843	0.912	33.269	0.012	0.012	0.000	0.000	0.000
41	A	61	VAL	0	0.013	0.004	35.024	0.001	0.001	0.000	0.000	0.000
42	A	62	GLN	0	-0.002	-0.007	31.579	0.004	0.004	0.000	0.000	0.000
43	A	63	PHE	0	0.051	-0.001	36.833	0.000	0.000	0.000	0.000	0.000
44	A	64	LYS	1	0.918	0.956	31.976	0.003	0.003	0.000	0.000	0.000
45	A	65	GLY	0	0.021	0.022	36.839	0.000	0.000	0.000	0.000	0.000
46	A	66	SER	0	-0.011	-0.012	39.286	-0.001	-0.001	0.000	0.000	0.000
47	A	67	LYS	1	0.909	0.947	38.182	-0.007	-0.007	0.000	0.000	0.000
48	A	68	VAL	0	0.024	0.017	38.780	0.001	0.001	0.000	0.000	0.000
49	A	69	GLN	0	-0.030	-0.007	31.247	0.003	0.003	0.000	0.000	0.000
50	A	70	ARG	1	0.827	0.919	33.864	0.028	0.028	0.000	0.000	0.000
51	A	71	GLY	0	-0.030	-0.007	30.593	0.001	0.001	0.000	0.000	0.000
52	A	72	GLU	-1	-0.904	-0.959	29.138	-0.032	-0.032	0.000	0.000	0.000
53	A	73	GLN	0	-0.025	0.011	28.217	-0.008	-0.008	0.000	0.000	0.000
54	A	74	LYS	1	0.836	0.899	27.484	0.025	0.025	0.000	0.000	0.000
55	A	75	ARG	1	0.907	0.929	23.490	0.080	0.080	0.000	0.000	0.000
56	A	76	ALA	0	0.028	0.040	24.455	0.001	0.001	0.000	0.000	0.000
57	A	77	ASP	-1	-0.784	-0.881	19.437	-0.148	-0.148	0.000	0.000	0.000
58	A	78	TYR	0	-0.004	-0.022	19.273	-0.010	-0.010	0.000	0.000	0.000
59	A	79	LEU	0	-0.025	-0.002	24.425	0.010	0.010	0.000	0.000	0.000
60	A	80	LEU	0	0.004	0.003	26.017	-0.005	-0.005	0.000	0.000	0.000
61	A	81	LYS	1	0.875	0.929	29.760	0.072	0.072	0.000	0.000	0.000
62	A	82	TYR	0	0.094	0.063	33.325	-0.002	-0.002	0.000	0.000	0.000
63	A	83	THR	0	0.025	0.020	35.833	0.000	0.000	0.000	0.000	0.000
64	A	84	ARG	1	0.890	0.938	36.692	0.048	0.048	0.000	0.000	0.000
65	A	85	ASP	-1	-0.787	-0.885	37.390	-0.047	-0.047	0.000	0.000	0.000
66	A	86	PHE	0	0.016	0.003	38.092	0.003	0.003	0.000	0.000	0.000
67	A	87	PRO	0	0.025	0.010	33.935	-0.003	-0.003	0.000	0.000	0.000
68	A	88	ILE	0	-0.022	-0.020	33.037	0.004	0.004	0.000	0.000	0.000
69	A	89	ALA	0	0.019	0.023	29.491	0.003	0.003	0.000	0.000	0.000
70	A	90	VAL	0	0.010	0.007	26.042	-0.004	-0.004	0.000	0.000	0.000
71	A	91	VAL	0	-0.025	-0.017	21.191	0.003	0.003	0.000	0.000	0.000
72	A	92	GLU	-1	-0.834	-0.910	19.841	-0.095	-0.095	0.000	0.000	0.000
73	A	93	ALA	0	-0.054	-0.032	16.490	0.001	0.001	0.000	0.000	0.000
74	A	94	LYS	1	0.859	0.928	13.937	0.137	0.137	0.000	0.000	0.000
75	A	95	PRO	0	0.014	0.003	8.574	-0.021	-0.021	0.000	0.000	0.000
76	A	96	GLU	-1	-0.738	-0.869	7.451	-0.456	-0.456	0.000	0.000	0.000
77	A	97	ASN	0	-0.064	-0.028	6.609	-0.082	-0.082	0.000	0.000	0.000
78	A	98	SER	0	-0.072	-0.027	8.672	0.084	0.084	0.000	0.000	0.000
79	A	99	PRO	0	0.039	0.008	11.737	-0.012	-0.012	0.000	0.000	0.000
80	A	100	VAL	0	0.099	0.057	15.324	-0.013	-0.013	0.000	0.000	0.000
81	A	101	GLY	0	-0.037	-0.013	17.876	-0.006	-0.006	0.000	0.000	0.000
82	A	102	GLN	0	-0.061	-0.023	14.485	-0.011	-0.011	0.000	0.000	0.000
83	A	103	GLY	0	0.082	0.034	18.817	0.003	0.003	0.000	0.000	0.000
84	A	104	MET	0	-0.034	0.006	20.242	-0.004	-0.004	0.000	0.000	0.000
85	A	105	GLN	0	0.015	-0.014	23.564	0.001	0.001	0.000	0.000	0.000
86	A	106	GLN	0	-0.001	0.014	22.295	0.004	0.004	0.000	0.000	0.000
87	A	107	ALA	0	0.019	0.012	23.578	-0.002	-0.002	0.000	0.000	0.000
88	A	108	LYS	1	0.807	0.904	25.230	0.022	0.022	0.000	0.000	0.000
89	A	109	ASP	-1	-0.876	-0.929	27.598	-0.028	-0.028	0.000	0.000	0.000
90	A	110	TYR	0	0.001	-0.007	23.167	0.003	0.003	0.000	0.000	0.000
91	A	111	ALA	0	-0.023	-0.003	29.095	0.000	0.000	0.000	0.000	0.000
92	A	112	GLU	-1	-0.838	-0.888	31.115	-0.022	-0.022	0.000	0.000	0.000
93	A	113	ILE	0	-0.071	-0.026	30.741	0.001	0.001	0.000	0.000	0.000
94	A	114	LEU	0	-0.076	-0.046	30.104	0.001	0.001	0.000	0.000	0.000
95	A	115	GLY	0	-0.069	-0.031	34.121	0.000	0.000	0.000	0.000	0.000
96	A	116	LEU	0	-0.085	-0.040	31.073	0.000	0.000	0.000	0.000	0.000
97	A	117	LYS	1	0.870	0.919	34.424	0.030	0.030	0.000	0.000	0.000
98	A	118	PHE	0	0.008	0.004	30.972	0.001	0.001	0.000	0.000	0.000
99	A	119	ALA	0	0.022	0.017	27.394	-0.004	-0.004	0.000	0.000	0.000
100	A	120	TYR	0	-0.064	-0.063	23.803	0.001	0.001	0.000	0.000	0.000
101	A	121	SER	0	0.012	0.014	19.862	-0.010	-0.010	0.000	0.000	0.000
102	A	122	THR	0	-0.039	-0.052	17.938	-0.002	-0.002	0.000	0.000	0.000
103	A	123	ASN	0	-0.005	-0.012	13.222	-0.025	-0.025	0.000	0.000	0.000
104	A	124	GLY	0	0.031	0.008	13.365	-0.033	-0.033	0.000	0.000	0.000
105	A	125	HIS	0	-0.049	-0.036	12.271	0.013	0.013	0.000	0.000	0.000
106	A	126	GLU	-1	-0.859	-0.919	16.383	-0.003	-0.003	0.000	0.000	0.000
107	A	127	ILE	0	-0.020	-0.003	18.598	-0.017	-0.017	0.000	0.000	0.000
108	A	128	LEU	0	-0.018	-0.004	21.439	0.010	0.010	0.000	0.000	0.000
109	A	129	GLU	-1	-0.722	-0.835	23.452	-0.053	-0.053	0.000	0.000	0.000
110	A	130	PHE	0	0.056	0.015	26.890	0.007	0.007	0.000	0.000	0.000
111	A	131	ASP	-1	-0.770	-0.842	29.446	-0.038	-0.038	0.000	0.000	0.000
112	A	132	TYR	0	-0.074	-0.087	31.175	0.002	0.002	0.000	0.000	0.000
113	A	133	THR	0	-0.103	-0.068	35.374	0.002	0.002	0.000	0.000	0.000
114	A	134	THR	0	-0.039	-0.040	35.631	0.001	0.001	0.000	0.000	0.000
115	A	135	GLY	0	-0.048	-0.020	35.191	0.003	0.003	0.000	0.000	0.000
116	A	136	GLU	-1	-0.930	-0.939	33.294	-0.018	-0.018	0.000	0.000	0.000
117	A	137	GLU	-1	-0.890	-0.964	27.056	-0.022	-0.022	0.000	0.000	0.000
118	A	138	GLN	0	-0.029	-0.010	27.701	0.007	0.007	0.000	0.000	0.000
119	A	139	LEU	0	0.020	0.001	21.614	-0.005	-0.005	0.000	0.000	0.000
120	A	140	LEU	0	-0.022	0.011	24.490	0.002	0.002	0.000	0.000	0.000
121	A	141	SER	0	-0.048	-0.031	24.007	-0.004	-0.004	0.000	0.000	0.000
122	A	142	ARG	1	0.768	0.847	24.369	0.058	0.058	0.000	0.000	0.000
123	A	143	PHE	0	0.044	0.022	21.204	0.007	0.007	0.000	0.000	0.000
124	A	144	PRO	0	0.037	0.029	26.548	0.000	0.000	0.000	0.000	0.000
125	A	145	THR	0	0.000	0.003	29.892	-0.005	-0.005	0.000	0.000	0.000
126	A	146	PRO	0	0.017	0.003	31.826	0.004	0.004	0.000	0.000	0.000
127	A	147	ASP	-1	-0.870	-0.929	34.239	-0.041	-0.041	0.000	0.000	0.000
128	A	148	GLU	-1	-0.752	-0.851	32.873	-0.053	-0.053	0.000	0.000	0.000
129	A	149	LEU	0	0.015	0.011	30.833	0.003	0.003	0.000	0.000	0.000
130	A	150	PHE	0	0.048	0.016	35.398	0.003	0.003	0.000	0.000	0.000
131	A	151	LYS	1	0.858	0.920	38.557	0.043	0.043	0.000	0.000	0.000
132	A	152	ARG	1	0.778	0.870	31.550	0.045	0.045	0.000	0.000	0.000
133	A	153	LEU	0	-0.039	-0.021	38.094	0.002	0.002	0.000	0.000	0.000
134	A	154	CYS	0	-0.031	-0.025	39.809	0.002	0.002	0.000	0.000	0.000
135	A	155	GLY	0	-0.008	0.001	42.617	0.002	0.002	0.000	0.000	0.000
136	A	156	ASP	-1	-0.883	-0.942	41.210	-0.023	-0.023	0.000	0.000	0.000
137	A	157	GLU	-1	-0.873	-0.920	42.709	-0.024	-0.024	0.000	0.000	0.000
138	A	158	GLY	0	-0.007	0.017	44.986	0.001	0.001	0.000	0.000	0.000
139	A	159	ILE	0	-0.064	-0.038	45.251	0.001	0.001	0.000	0.000	0.000
140	A	160	LYS	1	0.823	0.889	48.150	0.021	0.021	0.000	0.000	0.000
141	A	161	ASP	-1	-0.842	-0.937	48.487	-0.029	-0.029	0.000	0.000	0.000
142	A	162	GLU	-1	-0.887	-0.943	50.286	-0.024	-0.024	0.000	0.000	0.000
143	A	163	ASP	-1	-0.884	-0.929	50.539	-0.023	-0.023	0.000	0.000	0.000
144	A	164	LEU	0	0.023	0.012	45.180	-0.001	-0.001	0.000	0.000	0.000
145	A	165	ASP	-1	-0.894	-0.948	46.791	-0.034	-0.034	0.000	0.000	0.000
146	A	166	THR	0	-0.049	-0.026	48.913	0.000	0.000	0.000	0.000	0.000
147	A	167	LEU	0	-0.034	-0.013	43.547	0.000	0.000	0.000	0.000	0.000
148	A	168	LEU	0	-0.005	0.005	41.618	-0.002	-0.002	0.000	0.000	0.000
149	A	169	SER	0	-0.053	-0.005	44.817	-0.002	-0.002	0.000	0.000	0.000
150	A	170	PRO	0	-0.006	-0.003	44.750	0.000	0.000	0.000	0.000	0.000
151	A	171	TYR	0	-0.039	-0.027	40.760	0.002	0.002	0.000	0.000	0.000
152	A	172	HIS	0	-0.029	-0.007	45.869	-0.001	-0.001	0.000	0.000	0.000
153	A	173	HIS	0	0.013	-0.038	40.724	0.000	0.000	0.000	0.000	0.000
154	A	174	VAL	0	-0.005	-0.004	42.776	0.001	0.001	0.000	0.000	0.000
155	A	175	SER	0	-0.080	-0.036	45.252	0.002	0.002	0.000	0.000	0.000
156	A	176	GLY	0	0.032	0.027	47.878	0.002	0.002	0.000	0.000	0.000
157	A	177	TYR	0	-0.030	-0.025	45.031	0.002	0.002	0.000	0.000	0.000
158	A	178	SER	0	0.035	0.012	39.170	-0.002	-0.002	0.000	0.000	0.000
159	A	179	PRO	0	-0.029	0.007	41.283	0.001	0.001	0.000	0.000	0.000
160	A	180	ARG	1	0.957	0.986	38.422	0.028	0.028	0.000	0.000	0.000
161	A	181	TYR	0	0.075	0.000	35.169	0.001	0.001	0.000	0.000	0.000
162	A	182	TYR	0	0.001	-0.007	37.165	0.001	0.001	0.000	0.000	0.000
163	A	183	GLN	0	-0.048	-0.030	39.716	0.000	0.000	0.000	0.000	0.000
164	A	184	GLN	0	-0.007	-0.008	37.452	0.000	0.000	0.000	0.000	0.000
165	A	185	ILE	0	-0.010	0.024	36.973	0.001	0.001	0.000	0.000	0.000
166	A	186	ALA	0	-0.013	-0.009	40.913	0.001	0.001	0.000	0.000	0.000
167	A	187	ILE	0	-0.042	-0.029	44.077	0.001	0.001	0.000	0.000	0.000
168	A	188	ASN	0	0.055	0.020	40.336	0.002	0.002	0.000	0.000	0.000
169	A	189	ARG	1	0.993	0.999	39.347	0.026	0.026	0.000	0.000	0.000
170	A	190	ALA	0	-0.035	0.011	45.286	0.002	0.002	0.000	0.000	0.000
171	A	191	VAL	0	0.006	-0.013	47.222	0.001	0.001	0.000	0.000	0.000
172	A	192	GLN	0	0.026	0.029	42.533	0.001	0.001	0.000	0.000	0.000
173	A	193	SER	0	0.001	-0.025	47.610	0.001	0.001	0.000	0.000	0.000
174	A	194	VAL	0	-0.050	-0.030	50.139	0.001	0.001	0.000	0.000	0.000
175	A	195	LEU	0	-0.023	-0.004	48.671	0.001	0.001	0.000	0.000	0.000
176	A	196	GLN	0	-0.020	-0.001	46.803	0.001	0.001	0.000	0.000	0.000
177	A	197	GLY	0	-0.027	-0.003	52.015	0.001	0.001	0.000	0.000	0.000
178	A	198	LYS	1	0.828	0.908	49.639	0.019	0.019	0.000	0.000	0.000
179	A	199	LYS	1	0.929	0.959	54.988	0.013	0.013	0.000	0.000	0.000
180	A	200	ARG	1	0.854	0.926	56.272	0.012	0.012	0.000	0.000	0.000
181	A	201	SER	0	0.035	0.029	51.593	0.000	0.000	0.000	0.000	0.000
182	A	202	LEU	0	0.006	0.016	52.141	0.000	0.000	0.000	0.000	0.000
183	A	203	ILE	0	-0.017	-0.002	47.299	-0.001	-0.001	0.000	0.000	0.000
184	A	204	THR	0	-0.006	0.001	47.999	0.000	0.000	0.000	0.000	0.000
185	A	205	MET	0	-0.030	-0.019	45.093	-0.001	-0.001	0.000	0.000	0.000
186	A	206	ALA	0	0.044	0.040	45.928	0.001	0.001	0.000	0.000	0.000
187	A	207	THR	0	0.037	0.019	47.872	-0.001	-0.001	0.000	0.000	0.000
188	A	208	GLY	0	-0.017	-0.003	48.679	0.000	0.000	0.000	0.000	0.000
189	A	209	THR	0	0.024	0.001	44.222	-0.001	-0.001	0.000	0.000	0.000
190	A	210	GLY	0	0.020	0.020	45.077	-0.002	-0.002	0.000	0.000	0.000
191	A	211	LYS	1	0.887	0.935	47.506	0.015	0.015	0.000	0.000	0.000
192	A	212	THR	0	0.050	0.017	49.910	0.000	0.000	0.000	0.000	0.000
193	A	213	VAL	0	-0.034	-0.003	45.459	0.000	0.000	0.000	0.000	0.000
194	A	214	VAL	0	0.019	0.003	45.800	-0.001	-0.001	0.000	0.000	0.000
195	A	215	ALA	0	0.029	0.015	48.287	0.000	0.000	0.000	0.000	0.000
196	A	216	PHE	0	-0.038	-0.016	49.517	0.000	0.000	0.000	0.000	0.000
197	A	217	GLN	0	0.052	0.016	46.200	0.000	0.000	0.000	0.000	0.000
198	A	218	ILE	0	0.011	0.030	48.942	-0.001	-0.001	0.000	0.000	0.000
199	A	219	SER	0	-0.004	-0.010	50.447	0.000	0.000	0.000	0.000	0.000
200	A	220	TRP	0	-0.018	-0.007	49.358	0.001	0.001	0.000	0.000	0.000
201	A	221	LYS	1	0.800	0.908	44.487	0.034	0.034	0.000	0.000	0.000
202	A	222	LEU	0	0.051	0.019	50.249	0.000	0.000	0.000	0.000	0.000
203	A	223	TRP	0	0.013	-0.031	53.209	0.000	0.000	0.000	0.000	0.000
204	A	224	SER	0	-0.134	-0.074	52.020	0.000	0.000	0.000	0.000	0.000
205	A	225	ALA	0	0.039	0.025	51.551	0.000	0.000	0.000	0.000	0.000
206	A	226	ARG	1	0.790	0.891	53.522	0.024	0.024	0.000	0.000	0.000
207	A	227	TRP	0	0.094	0.065	54.355	0.001	0.001	0.000	0.000	0.000
208	A	228	ASN	0	-0.008	-0.042	56.466	0.000	0.000	0.000	0.000	0.000
209	A	229	ARG	1	0.851	0.930	59.268	0.015	0.015	0.000	0.000	0.000
210	A	230	THR	0	-0.081	-0.036	61.158	0.000	0.000	0.000	0.000	0.000
211	A	231	GLY	0	0.049	0.038	59.893	0.000	0.000	0.000	0.000	0.000
212	A	232	ASP	-1	-0.839	-0.906	60.857	-0.018	-0.018	0.000	0.000	0.000
213	A	233	TYR	0	0.010	-0.008	59.117	0.000	0.000	0.000	0.000	0.000
214	A	234	ARG	1	0.822	0.913	61.169	0.018	0.018	0.000	0.000	0.000
215	A	235	LYS	1	0.883	0.973	57.289	0.023	0.023	0.000	0.000	0.000
216	A	236	PRO	0	0.003	0.031	57.359	0.001	0.001	0.000	0.000	0.000
217	A	237	ARG	1	0.821	0.909	60.672	0.015	0.015	0.000	0.000	0.000
218	A	238	ILE	0	0.003	-0.009	57.519	0.000	0.000	0.000	0.000	0.000
219	A	239	LEU	0	-0.003	0.011	60.868	0.000	0.000	0.000	0.000	0.000
220	A	240	PHE	0	-0.022	-0.014	55.680	0.000	0.000	0.000	0.000	0.000
221	A	241	LEU	0	0.014	0.003	60.271	0.000	0.000	0.000	0.000	0.000
222	A	242	ALA	0	0.014	-0.007	59.639	0.000	0.000	0.000	0.000	0.000
223	A	243	ASP	-1	-0.926	-0.958	61.278	-0.010	-0.010	0.000	0.000	0.000
224	A	255	THR	0	-0.002	-0.002	51.913	0.001	0.001	0.000	0.000	0.000
225	A	256	PHE	0	0.085	0.018	53.595	-0.001	-0.001	0.000	0.000	0.000
226	A	257	THR	0	-0.018	-0.023	56.167	0.001	0.001	0.000	0.000	0.000
227	A	258	PRO	0	-0.005	0.001	52.687	0.000	0.000	0.000	0.000	0.000
228	A	259	PHE	0	0.020	0.006	54.732	0.000	0.000	0.000	0.000	0.000
229	A	260	GLY	0	-0.060	-0.037	58.250	0.000	0.000	0.000	0.000	0.000
230	A	261	ASP	-1	-0.853	-0.907	61.344	-0.018	-0.018	0.000	0.000	0.000
231	A	262	ALA	0	0.074	0.053	61.137	0.001	0.001	0.000	0.000	0.000
232	A	263	ARG	1	0.890	0.962	59.734	0.020	0.020	0.000	0.000	0.000
233	A	264	HIS	0	0.002	-0.012	63.372	0.001	0.001	0.000	0.000	0.000
234	A	265	LYS	1	0.834	0.920	65.277	0.013	0.013	0.000	0.000	0.000
235	A	266	ILE	0	0.018	-0.007	67.085	0.000	0.000	0.000	0.000	0.000
236	A	267	GLU	-1	-0.785	-0.922	69.677	-0.012	-0.012	0.000	0.000	0.000
237	A	268	GLY	0	0.044	0.032	72.270	0.000	0.000	0.000	0.000	0.000
238	A	269	GLY	0	0.054	0.004	75.554	0.000	0.000	0.000	0.000	0.000
239	A	270	LYN	0	-0.060	0.053	71.544	0.000	0.000	0.000	0.000	0.000
240	A	271	VAL	0	0.022	-0.006	72.804	0.000	0.000	0.000	0.000	0.000
241	A	272	VAL	0	-0.048	0.005	71.413	0.000	0.000	0.000	0.000	0.000
242	A	273	LYS	1	0.857	0.943	71.096	0.011	0.011	0.000	0.000	0.000
243	A	274	SER	0	-0.019	-0.020	70.807	0.000	0.000	0.000	0.000	0.000
244	A	275	ARG	1	0.827	0.939	66.290	0.016	0.016	0.000	0.000	0.000
245	A	276	GLU	-1	-0.835	-0.921	62.040	-0.020	-0.020	0.000	0.000	0.000
246	A	277	ILE	0	-0.033	-0.028	58.645	0.000	0.000	0.000	0.000	0.000
247	A	278	TYR	0	-0.048	-0.065	61.961	0.000	0.000	0.000	0.000	0.000
248	A	279	PHE	0	-0.035	-0.011	58.622	0.000	0.000	0.000	0.000	0.000
249	A	280	ALA	0	0.030	0.000	63.545	0.000	0.000	0.000	0.000	0.000
250	A	281	ILE	0	0.012	0.024	64.144	0.000	0.000	0.000	0.000	0.000
251	A	282	TYR	0	0.054	0.026	62.044	0.000	0.000	0.000	0.000	0.000
252	A	283	GLN	0	0.019	0.003	68.073	0.000	0.000	0.000	0.000	0.000
253	A	284	SER	-1	-0.783	-0.912	69.655	-0.011	-0.011	0.000	0.000	0.000
254	A	285	ILE	0	-0.005	0.008	67.668	0.000	0.000	0.000	0.000	0.000
255	A	286	ALA	0	-0.136	-0.081	71.101	0.000	0.000	0.000	0.000	0.000
256	A	287	SER	0	-0.052	-0.067	73.475	0.000	0.000	0.000	0.000	0.000
257	A	288	ASP	-1	-0.824	-0.914	75.506	-0.009	-0.009	0.000	0.000	0.000
258	A	289	GLU	-1	-0.857	-0.901	78.748	-0.007	-0.007	0.000	0.000	0.000
259	A	290	ARG	1	0.729	0.828	79.308	0.007	0.007	0.000	0.000	0.000
260	A	291	ARG	0	-0.042	0.023	76.285	0.000	0.000	0.000	0.000	0.000
261	A	292	PRO	0	0.090	0.024	77.159	0.000	0.000	0.000	0.000	0.000
262	A	293	GLY	0	-0.083	-0.039	74.727	0.000	0.000	0.000	0.000	0.000
263	A	294	LEU	0	-0.019	0.015	73.142	0.000	0.000	0.000	0.000	0.000
264	A	295	TYR	0	0.080	0.029	70.784	0.000	0.000	0.000	0.000	0.000
265	A	296	LYS	1	0.895	0.967	72.629	0.009	0.009	0.000	0.000	0.000
266	A	297	GLU	-1	-0.874	-0.909	75.272	-0.011	-0.011	0.000	0.000	0.000
267	A	298	PHE	0	-0.109	-0.050	70.355	0.000	0.000	0.000	0.000	0.000
268	A	299	PRO	0	0.028	0.017	71.594	0.000	0.000	0.000	0.000	0.000
269	A	300	GLN	0	0.005	-0.012	70.464	0.000	0.000	0.000	0.000	0.000
270	A	301	ASP	-1	-0.914	-0.958	67.771	-0.013	-0.013	0.000	0.000	0.000
271	A	302	PHE	0	-0.017	0.011	67.738	-0.001	-0.001	0.000	0.000	0.000
272	A	303	PHE	0	0.006	0.003	63.339	-0.001	-0.001	0.000	0.000	0.000
273	A	304	ASP	-1	-0.789	-0.892	60.326	-0.017	-0.017	0.000	0.000	0.000
274	A	305	LEU	0	-0.024	-0.026	55.063	0.000	0.000	0.000	0.000	0.000
275	A	306	ILE	0	0.021	0.019	59.374	0.000	0.000	0.000	0.000	0.000
276	A	307	ILE	0	-0.033	-0.013	53.970	0.000	0.000	0.000	0.000	0.000
277	A	308	ILE	0	0.003	0.000	57.305	0.000	0.000	0.000	0.000	0.000
278	A	309	ASP	-1	-0.851	-0.944	55.495	-0.016	-0.016	0.000	0.000	0.000
279	A	310	GLU	-1	-0.767	-0.869	55.573	-0.012	-0.012	0.000	0.000	0.000
280	A	311	CYS	0	-0.077	-0.007	56.714	0.000	0.000	0.000	0.000	0.000
281	A	312	HIS	1	0.859	0.933	58.275	0.009	0.009	0.000	0.000	0.000
282	A	322	TRP	0	0.046	0.017	61.086	0.000	0.000	0.000	0.000	0.000
283	A	323	ARG	1	0.892	0.936	64.181	0.008	0.008	0.000	0.000	0.000
284	A	324	GLU	-1	-0.780	-0.895	67.094	-0.008	-0.008	0.000	0.000	0.000
285	A	325	ILE	0	-0.058	-0.026	66.752	0.000	0.000	0.000	0.000	0.000
286	A	326	LEU	0	-0.025	-0.013	62.286	0.000	0.000	0.000	0.000	0.000
287	A	327	GLU	-1	-0.943	-0.978	65.777	-0.009	-0.009	0.000	0.000	0.000
288	A	328	TYR	0	-0.070	-0.029	67.959	0.000	0.000	0.000	0.000	0.000
289	A	329	PHE	0	-0.054	-0.039	66.046	0.000	0.000	0.000	0.000	0.000
290	A	330	GLU	-1	-0.860	-0.889	64.436	-0.012	-0.012	0.000	0.000	0.000
291	A	331	PRO	0	-0.036	-0.038	64.235	0.000	0.000	0.000	0.000	0.000
292	A	332	ALA	0	-0.048	-0.032	62.756	-0.001	-0.001	0.000	0.000	0.000
293	A	333	PHE	0	0.021	0.014	55.829	0.000	0.000	0.000	0.000	0.000
294	A	334	GLN	0	0.016	0.012	58.377	0.000	0.000	0.000	0.000	0.000
295	A	335	ILE	0	-0.011	-0.005	52.496	0.000	0.000	0.000	0.000	0.000
296	A	336	GLY	0	0.049	0.006	55.006	0.000	0.000	0.000	0.000	0.000
297	A	337	MET	0	-0.044	-0.011	51.903	-0.001	-0.001	0.000	0.000	0.000
298	A	338	THR	0	-0.023	-0.032	52.251	0.001	0.001	0.000	0.000	0.000
299	A	339	ALA	0	-0.001	-0.009	51.093	-0.001	-0.001	0.000	0.000	0.000
300	A	340	THR	0	-0.041	-0.003	50.962	0.000	0.000	0.000	0.000	0.000
301	A	341	PRO	0	0.050	0.038	48.880	0.000	0.000	0.000	0.000	0.000
302	A	342	LEU	0	-0.017	0.005	50.997	0.001	0.001	0.000	0.000	0.000
303	A	343	ARG	1	0.819	0.876	48.285	0.006	0.006	0.000	0.000	0.000
304	A	344	GLU	-1	-0.831	-0.914	55.060	-0.003	-0.003	0.000	0.000	0.000
305	A	345	ASP	-1	-0.815	-0.887	58.536	-0.006	-0.006	0.000	0.000	0.000
306	A	346	ASN	0	-0.020	-0.034	54.637	0.000	0.000	0.000	0.000	0.000
307	A	347	ARG	1	0.890	0.935	56.114	0.003	0.003	0.000	0.000	0.000
308	A	348	ASP	-1	-0.784	-0.887	59.067	-0.007	-0.007	0.000	0.000	0.000
309	A	349	THR	0	-0.005	0.013	56.503	0.000	0.000	0.000	0.000	0.000
310	A	350	TYR	0	0.035	-0.015	51.285	-0.001	-0.001	0.000	0.000	0.000
311	A	351	ARG	1	0.831	0.929	56.392	0.006	0.006	0.000	0.000	0.000
312	A	352	TYR	0	-0.049	-0.031	59.231	0.000	0.000	0.000	0.000	0.000
313	A	353	PHE	0	0.003	-0.018	55.693	0.000	0.000	0.000	0.000	0.000
314	A	354	GLY	0	0.028	0.038	54.922	-0.001	-0.001	0.000	0.000	0.000
315	A	355	ASN	0	-0.031	-0.035	49.819	0.000	0.000	0.000	0.000	0.000
316	A	356	PRO	0	-0.037	-0.013	47.990	-0.001	-0.001	0.000	0.000	0.000
317	A	357	ILE	0	0.009	0.013	46.084	0.000	0.000	0.000	0.000	0.000
318	A	358	TYR	0	0.017	-0.013	38.804	-0.001	-0.001	0.000	0.000	0.000
319	A	359	THR	0	-0.019	-0.015	43.484	0.002	0.002	0.000	0.000	0.000
320	A	360	TYR	0	-0.025	-0.014	38.087	0.000	0.000	0.000	0.000	0.000
321	A	361	SER	0	-0.001	-0.012	42.314	0.000	0.000	0.000	0.000	0.000
322	A	362	LEU	0	0.020	0.012	43.093	-0.002	-0.002	0.000	0.000	0.000
323	A	363	ARG	1	0.907	0.952	38.125	0.011	0.011	0.000	0.000	0.000
324	A	364	GLN	0	-0.008	-0.008	36.706	0.002	0.002	0.000	0.000	0.000
325	A	365	GLY	0	0.072	0.029	38.271	-0.002	-0.002	0.000	0.000	0.000
326	A	366	ILE	0	-0.054	-0.035	39.356	-0.001	-0.001	0.000	0.000	0.000
327	A	367	ASP	-1	-0.852	-0.926	34.009	-0.019	-0.019	0.000	0.000	0.000
328	A	368	ASP	-1	-0.704	-0.807	34.497	-0.032	-0.032	0.000	0.000	0.000
329	A	369	GLY	0	-0.015	0.000	35.848	-0.003	-0.003	0.000	0.000	0.000
330	A	370	PHE	0	-0.039	-0.031	36.451	0.000	0.000	0.000	0.000	0.000
331	A	371	LEU	0	-0.054	-0.024	40.482	0.001	0.001	0.000	0.000	0.000
332	A	372	ALA	0	-0.043	-0.029	41.838	0.000	0.000	0.000	0.000	0.000
333	A	373	PRO	0	0.026	0.013	40.817	0.001	0.001	0.000	0.000	0.000
334	A	374	TYR	0	-0.010	-0.019	43.513	0.000	0.000	0.000	0.000	0.000
335	A	375	ARG	1	0.830	0.939	42.726	0.002	0.002	0.000	0.000	0.000
336	A	376	VAL	0	0.017	0.005	48.194	-0.001	-0.001	0.000	0.000	0.000
337	A	377	HIS	1	0.800	0.884	50.444	0.000	0.000	0.000	0.000	0.000
338	A	378	ARG	1	0.781	0.865	53.047	-0.004	-0.004	0.000	0.000	0.000
339	A	379	VAL	0	-0.016	-0.007	56.493	0.001	0.001	0.000	0.000	0.000
340	A	380	ILE	0	0.034	0.021	59.895	-0.001	-0.001	0.000	0.000	0.000
341	A	381	SER	0	-0.012	-0.014	62.526	0.000	0.000	0.000	0.000	0.000
342	A	382	GLU	-1	-0.876	-0.958	66.138	0.005	0.005	0.000	0.000	0.000
343	A	383	VAL	0	-0.080	-0.041	67.266	0.000	0.000	0.000	0.000	0.000
344	A	384	ASP	-1	-1.016	-0.993	66.104	0.003	0.003	0.000	0.000	0.000
345	A	385	ALA	0	-0.018	-0.004	64.353	0.000	0.000	0.000	0.000	0.000
346	A	409	THR	0	0.062	0.043	67.260	0.000	0.000	0.000	0.000	0.000
347	A	410	LYS	1	0.916	0.922	69.392	-0.001	-0.001	0.000	0.000	0.000
348	A	411	ASP	-1	-0.893	-0.947	68.542	-0.001	-0.001	0.000	0.000	0.000
349	A	412	PHE	0	0.031	0.004	70.639	0.000	0.000	0.000	0.000	0.000
350	A	413	GLU	-1	-0.948	-0.970	71.940	0.001	0.001	0.000	0.000	0.000
351	A	414	ARG	1	0.966	0.991	64.210	0.000	0.000	0.000	0.000	0.000
352	A	415	VAL	0	0.039	0.005	69.831	0.000	0.000	0.000	0.000	0.000
353	A	416	ILE	0	-0.042	-0.005	71.315	0.000	0.000	0.000	0.000	0.000
354	A	417	ALA	0	0.033	0.011	70.518	0.000	0.000	0.000	0.000	0.000
355	A	418	LEU	0	-0.026	-0.010	65.670	0.000	0.000	0.000	0.000	0.000
356	A	419	LYS	1	0.790	0.858	69.743	0.002	0.002	0.000	0.000	0.000
357	A	420	ALA	0	-0.014	0.001	72.603	0.000	0.000	0.000	0.000	0.000
358	A	421	ARG	1	0.853	0.906	68.998	-0.001	-0.001	0.000	0.000	0.000
359	A	422	THR	0	-0.027	-0.013	69.657	0.000	0.000	0.000	0.000	0.000
360	A	423	ASP	-1	-0.867	-0.952	69.461	-0.001	-0.001	0.000	0.000	0.000
361	A	424	ALA	0	0.026	0.041	68.338	0.000	0.000	0.000	0.000	0.000
362	A	425	PHE	0	-0.013	-0.016	65.071	0.000	0.000	0.000	0.000	0.000
363	A	426	ALA	0	0.008	0.000	64.769	0.000	0.000	0.000	0.000	0.000
364	A	427	LYS	1	0.783	0.901	65.955	-0.002	-0.002	0.000	0.000	0.000
365	A	428	HIS	0	0.063	0.038	59.001	-0.001	-0.001	0.000	0.000	0.000
366	A	429	LEU	0	-0.005	-0.006	59.644	0.000	0.000	0.000	0.000	0.000
367	A	430	THR	0	-0.052	-0.040	61.018	0.000	0.000	0.000	0.000	0.000
368	A	431	ASP	-1	-0.808	-0.905	62.223	0.001	0.001	0.000	0.000	0.000
369	A	432	PHE	0	-0.048	-0.010	53.490	0.000	0.000	0.000	0.000	0.000
370	A	433	MET	0	-0.019	-0.014	57.497	0.000	0.000	0.000	0.000	0.000
371	A	434	LYS	1	0.843	0.933	58.237	0.000	0.000	0.000	0.000	0.000
372	A	435	ARG	1	0.779	0.897	55.978	-0.002	-0.002	0.000	0.000	0.000
373	A	436	THR	0	-0.072	-0.041	53.008	0.000	0.000	0.000	0.000	0.000
374	A	437	ASP	-1	-0.792	-0.904	53.449	-0.006	-0.006	0.000	0.000	0.000
375	A	438	ARG	1	0.780	0.850	55.569	0.002	0.002	0.000	0.000	0.000
376	A	439	PHE	0	-0.010	-0.005	57.405	0.000	0.000	0.000	0.000	0.000
377	A	440	ALA	0	-0.004	0.027	54.354	-0.001	-0.001	0.000	0.000	0.000
378	A	441	LYS	1	0.795	0.903	55.610	0.011	0.011	0.000	0.000	0.000
379	A	442	THR	0	-0.003	-0.015	55.943	0.000	0.000	0.000	0.000	0.000
380	A	443	ILE	0	-0.016	0.000	57.121	0.000	0.000	0.000	0.000	0.000
381	A	444	VAL	0	0.012	0.000	59.706	0.000	0.000	0.000	0.000	0.000
382	A	445	PHE	0	-0.016	-0.021	58.594	0.000	0.000	0.000	0.000	0.000
383	A	446	CYS	0	-0.018	-0.002	63.292	0.001	0.001	0.000	0.000	0.000
384	A	447	VAL	0	0.051	0.010	66.793	0.000	0.000	0.000	0.000	0.000
385	A	448	ASP	-1	-0.808	-0.890	69.159	-0.003	-0.003	0.000	0.000	0.000
386	A	449	GLN	0	0.073	0.037	71.274	0.000	0.000	0.000	0.000	0.000
387	A	450	GLU	-1	-0.835	-0.887	72.619	-0.003	-0.003	0.000	0.000	0.000
388	A	451	HIS	0	0.069	0.043	68.551	0.000	0.000	0.000	0.000	0.000
389	A	452	ALA	0	0.006	-0.006	69.153	0.000	0.000	0.000	0.000	0.000
390	A	453	ASP	-1	-0.778	-0.860	70.226	-0.004	-0.004	0.000	0.000	0.000
391	A	454	GLU	-1	-0.926	-0.961	73.179	-0.002	-0.002	0.000	0.000	0.000
392	A	455	MET	0	0.030	0.017	66.446	0.000	0.000	0.000	0.000	0.000
393	A	456	ARG	1	0.826	0.898	69.141	0.004	0.004	0.000	0.000	0.000
394	A	457	ARG	1	0.826	0.896	70.165	0.003	0.003	0.000	0.000	0.000
395	A	458	ALA	0	0.064	0.043	70.958	0.000	0.000	0.000	0.000	0.000
396	A	459	LEU	0	0.054	0.027	64.922	0.000	0.000	0.000	0.000	0.000
397	A	460	ASN	0	-0.054	-0.016	68.583	0.000	0.000	0.000	0.000	0.000
398	A	461	ASN	0	0.004	-0.009	70.506	0.000	0.000	0.000	0.000	0.000
399	A	462	LEU	0	0.041	0.038	68.138	0.000	0.000	0.000	0.000	0.000
400	A	463	ASN	0	-0.035	-0.019	65.303	0.000	0.000	0.000	0.000	0.000
401	A	464	SER	0	0.071	0.040	68.276	0.000	0.000	0.000	0.000	0.000
402	A	465	ASP	-1	-0.876	-0.900	66.865	-0.002	-0.002	0.000	0.000	0.000
403	A	466	LEU	0	0.005	0.002	63.216	0.000	0.000	0.000	0.000	0.000
404	A	467	SER	0	0.013	0.000	67.547	0.000	0.000	0.000	0.000	0.000
405	A	468	ARG	1	0.884	0.949	70.208	0.002	0.002	0.000	0.000	0.000
406	A	469	LYS	1	0.854	0.931	64.095	0.005	0.005	0.000	0.000	0.000
407	A	470	HIS	0	0.013	0.002	63.901	0.000	0.000	0.000	0.000	0.000
408	A	471	PRO	0	0.029	0.002	68.338	0.000	0.000	0.000	0.000	0.000
409	A	472	ASP	-1	-0.857	-0.910	66.822	-0.007	-0.007	0.000	0.000	0.000
410	A	473	TYR	0	0.027	-0.003	61.808	0.000	0.000	0.000	0.000	0.000
411	A	474	VAL	0	0.017	0.025	64.925	0.000	0.000	0.000	0.000	0.000
412	A	475	ALA	0	-0.031	-0.021	66.545	0.000	0.000	0.000	0.000	0.000
413	A	476	ARG	1	0.771	0.877	66.986	0.005	0.005	0.000	0.000	0.000
414	A	477	VAL	0	-0.028	-0.015	65.373	0.000	0.000	0.000	0.000	0.000
415	A	478	THR	0	-0.019	-0.044	67.535	0.000	0.000	0.000	0.000	0.000
416	A	479	SER	0	-0.002	-0.012	70.071	0.000	0.000	0.000	0.000	0.000
417	A	480	GLU	-1	-0.820	-0.906	72.266	-0.005	-0.005	0.000	0.000	0.000
418	A	481	GLU	-1	-0.860	-0.901	71.812	-0.005	-0.005	0.000	0.000	0.000
419	A	482	GLY	0	0.032	0.025	73.475	0.000	0.000	0.000	0.000	0.000
420	A	483	LYS	1	0.936	0.954	71.857	0.009	0.009	0.000	0.000	0.000
421	A	484	ILE	0	0.030	0.018	71.704	0.000	0.000	0.000	0.000	0.000
422	A	485	GLY	0	0.047	0.019	70.064	0.000	0.000	0.000	0.000	0.000
423	A	486	LYS	1	0.920	0.947	67.360	0.008	0.008	0.000	0.000	0.000
424	A	487	GLY	0	0.000	0.011	66.591	0.000	0.000	0.000	0.000	0.000
425	A	488	HIS	0	0.077	0.033	66.439	-0.001	-0.001	0.000	0.000	0.000
426	A	489	LEU	0	0.018	0.016	61.516	0.000	0.000	0.000	0.000	0.000
427	A	490	SER	0	-0.026	-0.022	62.042	-0.001	-0.001	0.000	0.000	0.000
428	A	491	ARG	1	0.896	0.957	61.489	0.008	0.008	0.000	0.000	0.000
429	A	492	PHE	0	0.014	0.020	58.086	0.000	0.000	0.000	0.000	0.000
430	A	493	GLN	0	0.021	0.001	57.624	0.000	0.000	0.000	0.000	0.000
431	A	494	GLU	-1	-0.946	-0.959	56.374	-0.014	-0.014	0.000	0.000	0.000
432	A	495	LEU	0	-0.044	-0.043	50.848	0.001	0.001	0.000	0.000	0.000
433	A	496	GLU	-1	-0.862	-0.908	54.031	-0.015	-0.015	0.000	0.000	0.000
434	A	497	THR	0	-0.035	0.004	56.097	0.001	0.001	0.000	0.000	0.000
435	A	498	SER	0	0.022	-0.005	58.271	0.000	0.000	0.000	0.000	0.000
436	A	499	THR	0	-0.106	-0.067	59.711	0.001	0.001	0.000	0.000	0.000
437	A	500	PRO	0	-0.002	-0.009	62.644	-0.001	-0.001	0.000	0.000	0.000
438	A	501	VAL	0	-0.051	0.000	59.249	-0.001	-0.001	0.000	0.000	0.000
439	A	502	ILE	0	-0.007	0.003	60.288	0.000	0.000	0.000	0.000	0.000
440	A	503	LEU	0	-0.001	0.013	61.649	0.000	0.000	0.000	0.000	0.000
441	A	504	THR	0	-0.016	-0.015	63.374	0.000	0.000	0.000	0.000	0.000
442	A	505	THR	0	0.011	-0.017	63.209	0.000	0.000	0.000	0.000	0.000
443	A	506	SER	0	0.012	0.024	66.461	0.000	0.000	0.000	0.000	0.000
444	A	507	GLN	0	0.026	0.004	64.017	0.000	0.000	0.000	0.000	0.000
445	A	508	LEU	0	-0.009	-0.002	64.174	0.000	0.000	0.000	0.000	0.000
446	A	509	LEU	0	0.019	0.006	61.374	-0.001	-0.001	0.000	0.000	0.000
447	A	510	THR	0	-0.027	-0.016	59.923	0.000	0.000	0.000	0.000	0.000
448	A	511	THR	0	0.008	-0.009	58.183	0.000	0.000	0.000	0.000	0.000
449	A	512	GLY	0	-0.014	0.007	59.483	-0.001	-0.001	0.000	0.000	0.000
450	A	513	VAL	0	-0.037	-0.016	57.559	0.000	0.000	0.000	0.000	0.000
451	A	514	ASP	-1	-0.820	-0.881	53.357	-0.016	-0.016	0.000	0.000	0.000
452	A	515	ALA	0	0.027	0.011	55.112	0.000	0.000	0.000	0.000	0.000
453	A	516	PRO	0	0.019	0.006	49.884	0.000	0.000	0.000	0.000	0.000
454	A	517	THR	0	0.004	-0.005	50.409	0.000	0.000	0.000	0.000	0.000
455	A	518	CYS	0	-0.054	-0.003	52.006	0.001	0.001	0.000	0.000	0.000
456	A	519	LYS	1	0.927	0.938	50.484	0.007	0.007	0.000	0.000	0.000
457	A	520	ASN	0	-0.003	0.000	52.148	0.001	0.001	0.000	0.000	0.000
458	A	521	VAL	0	0.013	0.003	53.661	0.000	0.000	0.000	0.000	0.000
459	A	522	VAL	0	0.001	-0.004	55.955	0.001	0.001	0.000	0.000	0.000
460	A	523	LEU	0	-0.015	-0.002	56.918	0.000	0.000	0.000	0.000	0.000
461	A	524	ALA	0	0.029	0.015	60.601	0.001	0.001	0.000	0.000	0.000
462	A	525	ARG	1	0.842	0.887	63.299	0.004	0.004	0.000	0.000	0.000
463	A	526	VAL	0	0.050	0.027	63.804	0.000	0.000	0.000	0.000	0.000
464	A	527	VAL	0	-0.052	-0.011	59.343	0.000	0.000	0.000	0.000	0.000
465	A	528	ASN	0	0.005	-0.008	62.685	0.001	0.001	0.000	0.000	0.000
466	A	529	SER	0	-0.014	-0.003	61.042	0.000	0.000	0.000	0.000	0.000
467	A	530	MET	0	0.063	0.044	53.525	0.000	0.000	0.000	0.000	0.000
468	A	531	SER	0	-0.030	-0.049	55.968	-0.001	-0.001	0.000	0.000	0.000
469	A	532	GLU	-1	-0.805	-0.874	56.986	-0.005	-0.005	0.000	0.000	0.000
470	A	533	PHE	0	0.052	0.024	52.563	0.000	0.000	0.000	0.000	0.000
471	A	534	LYS	1	0.777	0.864	49.589	0.007	0.007	0.000	0.000	0.000
472	A	535	GLN	0	-0.040	-0.004	53.273	0.000	0.000	0.000	0.000	0.000
473	A	536	ILE	0	0.013	0.015	55.614	-0.001	-0.001	0.000	0.000	0.000
474	A	537	VAL	0	0.050	0.021	50.392	0.000	0.000	0.000	0.000	0.000
475	A	538	GLY	0	-0.026	-0.014	50.923	0.000	0.000	0.000	0.000	0.000
476	A	539	ARG	1	0.784	0.881	51.998	0.010	0.010	0.000	0.000	0.000
477	A	540	GLY	0	0.023	0.014	51.370	0.000	0.000	0.000	0.000	0.000
478	A	541	THR	0	-0.003	0.026	46.829	0.000	0.000	0.000	0.000	0.000
479	A	542	ARG	1	0.852	0.919	46.226	0.017	0.017	0.000	0.000	0.000
480	A	543	LEU	0	0.013	0.020	41.093	0.001	0.001	0.000	0.000	0.000
481	A	544	ARG	1	0.833	0.880	45.302	0.020	0.020	0.000	0.000	0.000
482	A	545	GLU	-1	-0.824	-0.879	38.816	-0.023	-0.023	0.000	0.000	0.000
483	A	546	ASP	-1	-0.873	-0.925	43.503	-0.022	-0.022	0.000	0.000	0.000
484	A	547	TYR	0	-0.040	-0.049	45.246	0.000	0.000	0.000	0.000	0.000
485	A	548	GLY	0	-0.004	0.007	45.737	0.001	0.001	0.000	0.000	0.000
486	A	549	LYS	1	0.735	0.874	46.695	0.013	0.013	0.000	0.000	0.000
487	A	550	LEU	0	0.015	-0.015	40.591	-0.001	-0.001	0.000	0.000	0.000
488	A	551	TRP	0	0.000	-0.001	43.256	0.000	0.000	0.000	0.000	0.000
489	A	552	PHE	0	-0.017	-0.010	45.482	0.000	0.000	0.000	0.000	0.000
490	A	553	ASN	0	0.010	0.010	48.666	0.001	0.001	0.000	0.000	0.000
491	A	554	ILE	0	0.027	0.012	50.452	-0.001	-0.001	0.000	0.000	0.000
492	A	555	ILE	0	-0.008	0.007	53.508	0.001	0.001	0.000	0.000	0.000
493	A	556	ASP	-1	-0.750	-0.849	56.489	-0.001	-0.001	0.000	0.000	0.000
494	A	557	TYR	0	0.037	-0.008	58.303	0.000	0.000	0.000	0.000	0.000
495	A	558	THR	0	-0.098	-0.061	60.471	0.000	0.000	0.000	0.000	0.000
496	A	559	GLY	0	0.052	0.038	60.397	0.000	0.000	0.000	0.000	0.000
497	A	560	SER	0	0.014	-0.013	59.286	0.000	0.000	0.000	0.000	0.000
498	A	561	ALA	0	-0.034	0.015	58.241	0.000	0.000	0.000	0.000	0.000
499	A	562	THR	0	-0.043	-0.070	53.475	0.000	0.000	0.000	0.000	0.000
500	A	563	GLN	0	-0.002	-0.004	53.501	0.000	0.000	0.000	0.000	0.000
501	A	564	ASN	0	-0.079	-0.046	54.906	0.000	0.000	0.000	0.000	0.000
502	A	565	PHE	0	-0.002	-0.016	55.153	0.000	0.000	0.000	0.000	0.000
503	A	566	ALA	0	0.029	0.030	50.571	-0.001	-0.001	0.000	0.000	0.000
504	A	567	ASP	-1	-0.763	-0.871	48.495	-0.006	-0.006	0.000	0.000	0.000
505	A	568	PRO	0	0.052	0.025	44.524	-0.001	-0.001	0.000	0.000	0.000
506	A	569	ASP	-1	-0.900	-0.919	43.686	-0.005	-0.005	0.000	0.000	0.000
507	A	570	PHE	0	-0.049	-0.041	43.584	-0.002	-0.002	0.000	0.000	0.000
508	A	571	ASP	-1	-0.755	-0.898	44.907	-0.009	-0.009	0.000	0.000	0.000
509	A	572	GLY	0	0.001	0.011	42.211	-0.001	-0.001	0.000	0.000	0.000
510	A	573	TYR	0	-0.017	-0.016	41.514	0.001	0.001	0.000	0.000	0.000
511	A	574	PRO	0	0.009	0.019	43.045	-0.001	-0.001	0.000	0.000	0.000
512	A	575	GLU	-1	-0.909	-0.947	39.892	-0.004	-0.004	0.000	0.000	0.000
513	A	576	ILE	0	-0.036	-0.029	42.979	0.001	0.001	0.000	0.000	0.000
514	A	577	GLU	-1	-0.848	-0.925	45.910	0.001	0.001	0.000	0.000	0.000
515	A	578	ASP	-1	-0.888	-0.900	49.039	0.004	0.004	0.000	0.000	0.000
516	A	579	GLU	-1	-0.843	-0.915	51.928	0.004	0.004	0.000	0.000	0.000
517	A	580	VAL	0	-0.034	-0.008	55.632	0.001	0.001	0.000	0.000	0.000
518	A	581	VAL	0	0.036	0.025	58.490	0.000	0.000	0.000	0.000	0.000
519	A	582	ILE	0	-0.063	-0.018	62.130	0.000	0.000	0.000	0.000	0.000
520	A	583	ASP	-1	-0.740	-0.870	64.759	0.003	0.003	0.000	0.000	0.000
521	A	584	GLU	-1	-0.841	-0.923	68.519	0.002	0.002	0.000	0.000	0.000
522	A	585	ASP	-1	-0.935	-0.955	70.394	0.002	0.002	0.000	0.000	0.000
523	A	586	GLY	0	-0.082	-0.050	66.684	0.000	0.000	0.000	0.000	0.000
524	A	587	GLU	-1	-0.862	-0.919	65.492	0.002	0.002	0.000	0.000	0.000
525	A	588	GLU	-1	-0.839	-0.926	59.087	0.004	0.004	0.000	0.000	0.000
526	A	589	VAL	0	0.004	0.015	63.386	0.000	0.000	0.000	0.000	0.000
527	A	590	VAL	0	-0.049	-0.026	60.094	0.000	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:21:SER)