FMO DATABASE

FMODB ID: 8NN4Y

Calculation Name: 1S58-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1S58

Chain ID: A

ChEMBL ID:

UniProt ID: Q9PZT0

Base Structure: X-ray

Registration Date: 2023-09-27

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	523
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-9778175.744924
FMO2-HF: Nuclear repulsion	9574384.415529
FMO2-HF: Total energy	-203791.329395
FMO2-MP2: Total energy	-204387.438359

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:19:ASN)

Summations of interaction energy for fragment #1(A:19:ASN)

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.
-18.387	-14.198	6.43	-4.387	-6.232	0.02

Interaction energy analysis for fragmet #1(A:19:ASN)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.023 / q_NPA : -0.011

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	21	VAL	0	-0.026	0.002	1.874	-9.268	-6.330	5.986	-3.754	-5.170	0.028
4	A	22	LYS	1	0.947	0.978	2.817	-6.593	-5.342	0.444	-0.633	-1.062	-0.008
5	A	23	SER	0	-0.007	-0.015	5.324	0.768	0.768	0.000	0.000	0.000	0.000
6	A	24	MET	0	-0.045	-0.040	7.339	-0.340	-0.340	0.000	0.000	0.000	0.000
7	A	25	TRP	0	-0.024	-0.013	10.782	0.147	0.147	0.000	0.000	0.000	0.000
8	A	26	SER	0	-0.055	-0.028	13.559	0.027	0.027	0.000	0.000	0.000	0.000
9	A	27	GLU	-1	-0.791	-0.889	16.108	-0.426	-0.426	0.000	0.000	0.000	0.000
10	A	28	GLY	0	0.032	0.026	19.808	-0.029	-0.029	0.000	0.000	0.000	0.000
11	A	29	ALA	0	0.004	0.003	22.893	0.022	0.022	0.000	0.000	0.000	0.000
12	A	30	THR	0	-0.040	-0.030	23.752	-0.012	-0.012	0.000	0.000	0.000	0.000
13	A	31	PHE	0	0.017	0.007	26.101	0.025	0.025	0.000	0.000	0.000	0.000
14	A	32	SER	0	-0.018	-0.017	29.219	0.011	0.011	0.000	0.000	0.000	0.000
15	A	33	ALA	0	0.016	0.001	31.272	-0.003	-0.003	0.000	0.000	0.000	0.000
16	A	34	ASN	0	-0.038	-0.016	33.766	0.005	0.005	0.000	0.000	0.000	0.000
17	A	35	SER	0	-0.062	-0.012	30.454	0.006	0.006	0.000	0.000	0.000	0.000
18	A	36	VAL	0	0.027	0.029	28.326	-0.004	-0.004	0.000	0.000	0.000	0.000
19	A	37	THR	0	-0.024	0.001	23.699	0.006	0.006	0.000	0.000	0.000	0.000
20	A	38	CYS	0	0.008	0.013	25.209	-0.011	-0.011	0.000	0.000	0.000	0.000
21	A	39	THR	0	0.002	-0.006	19.265	0.044	0.044	0.000	0.000	0.000	0.000
22	A	40	PHE	0	0.039	0.036	21.817	-0.016	-0.016	0.000	0.000	0.000	0.000
23	A	41	SER	0	0.002	-0.008	17.722	-0.024	-0.024	0.000	0.000	0.000	0.000
24	A	42	ARG	0	-0.031	-0.021	19.793	0.025	0.025	0.000	0.000	0.000	0.000
25	A	43	GLN	0	0.056	0.015	18.118	0.040	0.040	0.000	0.000	0.000	0.000
26	A	44	PHE	0	-0.003	-0.005	18.652	0.070	0.070	0.000	0.000	0.000	0.000
27	A	45	LEU	0	0.006	0.002	20.902	-0.046	-0.046	0.000	0.000	0.000	0.000
28	A	46	ILE	0	-0.047	-0.004	22.053	0.039	0.039	0.000	0.000	0.000	0.000
29	A	47	PRO	0	-0.008	-0.025	24.795	-0.010	-0.010	0.000	0.000	0.000	0.000
30	A	48	TYR	0	0.015	-0.026	27.394	-0.015	-0.015	0.000	0.000	0.000	0.000
31	A	49	ASP	-1	-0.846	-0.917	28.722	-0.114	-0.114	0.000	0.000	0.000	0.000
32	A	50	PRO	0	0.018	0.023	32.257	0.007	0.007	0.000	0.000	0.000	0.000
33	A	51	GLU	-1	-0.846	-0.896	34.038	-0.072	-0.072	0.000	0.000	0.000	0.000
34	A	52	HIS	1	0.901	0.924	32.432	0.088	0.088	0.000	0.000	0.000	0.000
35	A	53	HIS	0	-0.011	-0.008	35.208	0.011	0.011	0.000	0.000	0.000	0.000
36	A	54	TYR	0	-0.051	-0.057	33.430	0.007	0.007	0.000	0.000	0.000	0.000
37	A	55	LYS	1	0.831	0.911	36.926	0.103	0.103	0.000	0.000	0.000	0.000
38	A	56	VAL	0	-0.002	0.021	41.356	0.002	0.002	0.000	0.000	0.000	0.000
39	A	57	PHE	0	0.014	-0.005	43.629	-0.007	-0.007	0.000	0.000	0.000	0.000
40	A	58	SER	0	0.061	0.024	45.633	0.005	0.005	0.000	0.000	0.000	0.000
41	A	59	PRO	0	-0.048	-0.017	47.842	0.002	0.002	0.000	0.000	0.000	0.000
42	A	60	ALA	0	-0.055	-0.030	50.609	0.000	0.000	0.000	0.000	0.000	0.000
43	A	61	ALA	0	0.055	0.043	53.468	0.001	0.001	0.000	0.000	0.000	0.000
44	A	62	SER	0	-0.009	0.006	51.785	0.000	0.000	0.000	0.000	0.000	0.000
45	A	63	SER	0	-0.023	-0.023	53.756	-0.003	-0.003	0.000	0.000	0.000	0.000
46	A	64	CYS	0	-0.024	-0.012	57.468	-0.002	-0.002	0.000	0.000	0.000	0.000
47	A	65	HIS	0	-0.002	-0.013	58.694	0.001	0.001	0.000	0.000	0.000	0.000
48	A	66	ASN	0	0.004	-0.002	59.734	0.001	0.001	0.000	0.000	0.000	0.000
49	A	67	ALA	0	-0.021	-0.008	60.593	-0.002	-0.002	0.000	0.000	0.000	0.000
50	A	68	SER	0	0.002	0.002	62.808	0.001	0.001	0.000	0.000	0.000	0.000
51	A	69	GLY	0	0.024	0.004	63.284	-0.001	-0.001	0.000	0.000	0.000	0.000
52	A	70	LYS	1	0.853	0.912	59.978	0.060	0.060	0.000	0.000	0.000	0.000
53	A	71	GLU	-1	-0.772	-0.867	57.071	-0.070	-0.070	0.000	0.000	0.000	0.000
54	A	72	ALA	0	0.038	0.013	55.311	0.002	0.002	0.000	0.000	0.000	0.000
55	A	73	LYS	1	0.889	0.940	53.039	0.070	0.070	0.000	0.000	0.000	0.000
56	A	74	VAL	0	-0.039	-0.028	54.773	0.001	0.001	0.000	0.000	0.000	0.000
57	A	75	CYS	0	-0.021	-0.006	55.417	0.003	0.003	0.000	0.000	0.000	0.000
58	A	76	THR	0	0.002	0.008	54.759	0.001	0.001	0.000	0.000	0.000	0.000
59	A	77	ILE	0	0.019	0.027	51.809	0.003	0.003	0.000	0.000	0.000	0.000
60	A	78	THR	0	-0.012	-0.011	53.472	0.003	0.003	0.000	0.000	0.000	0.000
61	A	79	PRO	0	-0.061	-0.012	53.474	-0.003	-0.003	0.000	0.000	0.000	0.000
62	A	80	ILE	0	0.006	-0.012	47.981	0.002	0.002	0.000	0.000	0.000	0.000
63	A	81	MET	0	0.027	0.012	46.611	-0.002	-0.002	0.000	0.000	0.000	0.000
64	A	82	GLY	0	0.006	-0.005	43.764	-0.002	-0.002	0.000	0.000	0.000	0.000
65	A	83	TYR	0	-0.021	-0.005	40.055	0.004	0.004	0.000	0.000	0.000	0.000
66	A	84	SER	0	0.001	-0.003	37.837	-0.003	-0.003	0.000	0.000	0.000	0.000
67	A	85	THR	0	-0.042	-0.005	32.887	0.001	0.001	0.000	0.000	0.000	0.000
68	A	86	PRO	0	-0.015	-0.007	31.598	-0.009	-0.009	0.000	0.000	0.000	0.000
69	A	87	TRP	0	-0.038	-0.026	25.204	-0.022	-0.022	0.000	0.000	0.000	0.000
70	A	88	ARG	1	0.858	0.961	23.303	0.285	0.285	0.000	0.000	0.000	0.000
71	A	89	TYR	0	-0.050	-0.027	27.851	0.013	0.013	0.000	0.000	0.000	0.000
72	A	90	LEU	0	-0.027	-0.014	22.279	-0.025	-0.025	0.000	0.000	0.000	0.000
73	A	91	ASP	-1	-0.756	-0.890	26.998	-0.121	-0.121	0.000	0.000	0.000	0.000
74	A	92	PHE	0	0.050	0.019	25.263	-0.025	-0.025	0.000	0.000	0.000	0.000
75	A	93	ASN	0	0.017	0.034	28.455	0.007	0.007	0.000	0.000	0.000	0.000
76	A	94	ALA	0	0.062	0.014	31.111	0.010	0.010	0.000	0.000	0.000	0.000
77	A	95	LEU	0	-0.087	-0.045	31.137	-0.008	-0.008	0.000	0.000	0.000	0.000
78	A	96	ASN	0	0.010	-0.039	31.186	-0.019	-0.019	0.000	0.000	0.000	0.000
79	A	97	LEU	0	0.074	0.048	26.510	0.007	0.007	0.000	0.000	0.000	0.000
80	A	98	PHE	0	-0.049	-0.008	24.637	-0.017	-0.017	0.000	0.000	0.000	0.000
81	A	99	PHE	0	-0.030	-0.014	27.249	0.007	0.007	0.000	0.000	0.000	0.000
82	A	100	SER	0	0.082	0.034	27.245	-0.014	-0.014	0.000	0.000	0.000	0.000
83	A	101	PRO	0	-0.018	-0.013	29.785	0.006	0.006	0.000	0.000	0.000	0.000
84	A	102	LEU	0	0.028	0.037	31.299	0.016	0.016	0.000	0.000	0.000	0.000
85	A	103	GLU	-1	-0.801	-0.911	26.833	-0.258	-0.258	0.000	0.000	0.000	0.000
86	A	104	PHE	0	0.031	0.007	31.739	0.017	0.017	0.000	0.000	0.000	0.000
87	A	105	GLN	0	-0.064	-0.035	34.263	0.008	0.008	0.000	0.000	0.000	0.000
88	A	106	HIS	0	0.007	0.009	33.798	0.015	0.015	0.000	0.000	0.000	0.000
89	A	107	LEU	0	0.015	-0.009	33.956	0.015	0.015	0.000	0.000	0.000	0.000
90	A	108	ILE	0	-0.029	-0.003	35.807	0.014	0.014	0.000	0.000	0.000	0.000
91	A	109	GLU	-1	-0.915	-0.952	38.898	-0.110	-0.110	0.000	0.000	0.000	0.000
92	A	110	ASN	0	-0.056	-0.043	37.005	0.015	0.015	0.000	0.000	0.000	0.000
93	A	111	TYR	0	-0.064	-0.040	33.920	0.005	0.005	0.000	0.000	0.000	0.000
94	A	112	GLY	0	0.062	0.027	39.286	-0.004	-0.004	0.000	0.000	0.000	0.000
95	A	113	SER	0	-0.121	-0.067	38.427	0.008	0.008	0.000	0.000	0.000	0.000
96	A	114	ILE	0	0.027	0.039	34.134	-0.004	-0.004	0.000	0.000	0.000	0.000
97	A	115	ALA	0	0.041	0.014	35.853	0.004	0.004	0.000	0.000	0.000	0.000
98	A	116	PRO	0	0.035	0.039	32.104	0.000	0.000	0.000	0.000	0.000	0.000
99	A	117	ASP	-1	-0.855	-0.939	30.167	0.027	0.027	0.000	0.000	0.000	0.000
100	A	118	ALA	0	-0.017	-0.006	26.710	0.018	0.018	0.000	0.000	0.000	0.000
101	A	119	LEU	0	-0.022	0.007	24.401	-0.020	-0.020	0.000	0.000	0.000	0.000
102	A	120	THR	0	-0.025	-0.046	19.582	0.037	0.037	0.000	0.000	0.000	0.000
103	A	121	VAL	0	0.042	0.026	20.307	-0.039	-0.039	0.000	0.000	0.000	0.000
104	A	122	THR	0	0.021	0.008	13.803	0.089	0.089	0.000	0.000	0.000	0.000
105	A	123	ILE	0	-0.014	0.002	15.749	-0.076	-0.076	0.000	0.000	0.000	0.000
106	A	124	SER	0	0.039	-0.003	11.944	0.086	0.086	0.000	0.000	0.000	0.000
107	A	125	GLU	-1	-0.842	-0.924	7.940	-2.358	-2.358	0.000	0.000	0.000	0.000
108	A	126	ILE	0	-0.041	0.014	11.634	0.090	0.090	0.000	0.000	0.000	0.000
109	A	127	ALA	0	0.023	-0.005	13.421	-0.091	-0.091	0.000	0.000	0.000	0.000
110	A	128	VAL	0	-0.059	-0.031	15.719	0.048	0.048	0.000	0.000	0.000	0.000
111	A	129	LYS	1	0.784	0.883	17.363	0.746	0.746	0.000	0.000	0.000	0.000
112	A	130	ASP	-1	-0.807	-0.859	20.288	-0.299	-0.299	0.000	0.000	0.000	0.000
113	A	131	VAL	0	-0.005	-0.019	23.816	-0.040	-0.040	0.000	0.000	0.000	0.000
114	A	132	THR	0	-0.015	-0.006	26.720	0.028	0.028	0.000	0.000	0.000	0.000
115	A	133	ASP	-1	-0.890	-0.945	29.526	-0.222	-0.222	0.000	0.000	0.000	0.000
116	A	134	LYS	1	0.887	0.941	28.949	0.312	0.312	0.000	0.000	0.000	0.000
117	A	135	THR	0	0.008	0.000	33.216	0.009	0.009	0.000	0.000	0.000	0.000
118	A	136	GLY	0	0.015	0.004	36.503	0.008	0.008	0.000	0.000	0.000	0.000
119	A	137	GLY	0	-0.035	-0.023	37.482	-0.001	-0.001	0.000	0.000	0.000	0.000
120	A	138	GLY	0	0.007	0.001	33.843	-0.011	-0.011	0.000	0.000	0.000	0.000
121	A	139	VAL	0	-0.029	-0.004	29.167	0.013	0.013	0.000	0.000	0.000	0.000
122	A	140	GLN	0	0.016	0.016	25.785	-0.011	-0.011	0.000	0.000	0.000	0.000
123	A	141	VAL	0	0.012	0.008	22.236	0.019	0.019	0.000	0.000	0.000	0.000
124	A	142	THR	0	-0.029	-0.043	21.242	-0.042	-0.042	0.000	0.000	0.000	0.000
125	A	143	ASP	-1	-0.860	-0.923	16.088	-0.838	-0.838	0.000	0.000	0.000	0.000
126	A	144	SER	0	-0.046	-0.031	18.194	0.041	0.041	0.000	0.000	0.000	0.000
127	A	145	ALA	0	0.058	0.028	15.837	0.021	0.021	0.000	0.000	0.000	0.000
128	A	146	THR	0	-0.032	-0.022	17.421	0.049	0.049	0.000	0.000	0.000	0.000
129	A	147	GLY	0	0.070	0.050	20.019	0.040	0.040	0.000	0.000	0.000	0.000
130	A	148	ARG	1	0.844	0.904	18.506	-0.020	-0.020	0.000	0.000	0.000	0.000
131	A	149	LEU	0	0.007	0.017	18.224	0.003	0.003	0.000	0.000	0.000	0.000
132	A	150	CYS	0	-0.076	-0.018	20.067	0.044	0.044	0.000	0.000	0.000	0.000
133	A	151	MET	0	-0.015	-0.015	19.476	-0.030	-0.030	0.000	0.000	0.000	0.000
134	A	152	LEU	0	0.022	0.012	22.412	0.039	0.039	0.000	0.000	0.000	0.000
135	A	153	VAL	0	-0.011	-0.010	22.980	-0.022	-0.022	0.000	0.000	0.000	0.000
136	A	154	ASP	-1	-0.799	-0.897	25.842	0.008	0.008	0.000	0.000	0.000	0.000
137	A	155	HIS	0	0.017	0.003	24.812	0.004	0.004	0.000	0.000	0.000	0.000
138	A	156	GLU	-1	-0.858	-0.930	29.989	0.073	0.073	0.000	0.000	0.000	0.000
139	A	157	TYR	0	-0.071	-0.054	32.348	0.002	0.002	0.000	0.000	0.000	0.000
140	A	158	LYS	1	0.808	0.912	32.027	-0.059	-0.059	0.000	0.000	0.000	0.000
141	A	159	TYR	0	-0.021	-0.018	31.633	-0.001	-0.001	0.000	0.000	0.000	0.000
142	A	160	PRO	0	0.016	0.025	35.338	-0.004	-0.004	0.000	0.000	0.000	0.000
143	A	161	TYR	0	0.031	-0.014	31.904	-0.010	-0.010	0.000	0.000	0.000	0.000
144	A	162	VAL	0	0.008	0.008	34.589	0.001	0.001	0.000	0.000	0.000	0.000
145	A	163	LEU	0	-0.017	-0.011	30.375	0.000	0.000	0.000	0.000	0.000	0.000
146	A	164	GLY	0	0.020	0.008	34.292	-0.008	-0.008	0.000	0.000	0.000	0.000
147	A	165	GLN	0	-0.067	-0.015	36.739	0.004	0.004	0.000	0.000	0.000	0.000
148	A	166	GLY	0	0.023	0.001	38.252	-0.006	-0.006	0.000	0.000	0.000	0.000
149	A	167	GLN	0	0.006	-0.003	33.151	-0.004	-0.004	0.000	0.000	0.000	0.000
150	A	168	ASP	-1	-0.908	-0.949	36.516	-0.146	-0.146	0.000	0.000	0.000	0.000
151	A	169	THR	0	-0.062	-0.030	33.562	-0.008	-0.008	0.000	0.000	0.000	0.000
152	A	170	LEU	0	0.002	0.003	30.671	-0.008	-0.008	0.000	0.000	0.000	0.000
153	A	171	ALA	0	-0.016	-0.016	27.103	-0.013	-0.013	0.000	0.000	0.000	0.000
154	A	172	PRO	0	-0.007	-0.003	26.261	0.014	0.014	0.000	0.000	0.000	0.000
155	A	173	GLU	-1	-0.831	-0.903	27.779	-0.224	-0.224	0.000	0.000	0.000	0.000
156	A	174	LEU	0	-0.016	-0.010	28.095	0.006	0.006	0.000	0.000	0.000	0.000
157	A	175	PRO	0	0.035	0.022	22.781	-0.015	-0.015	0.000	0.000	0.000	0.000
158	A	176	ILE	0	-0.055	-0.030	21.499	0.001	0.001	0.000	0.000	0.000	0.000
159	A	177	TRP	0	-0.033	0.000	23.524	0.008	0.008	0.000	0.000	0.000	0.000
160	A	178	VAL	0	-0.020	-0.010	22.910	-0.004	-0.004	0.000	0.000	0.000	0.000
161	A	179	TYR	0	0.014	-0.016	23.960	0.041	0.041	0.000	0.000	0.000	0.000
162	A	180	PHE	0	-0.030	-0.038	24.949	-0.022	-0.022	0.000	0.000	0.000	0.000
163	A	181	PRO	0	-0.050	-0.017	24.818	0.021	0.021	0.000	0.000	0.000	0.000
164	A	182	PRO	0	0.084	0.054	28.057	0.001	0.001	0.000	0.000	0.000	0.000
165	A	183	GLN	0	0.010	-0.014	30.380	0.002	0.002	0.000	0.000	0.000	0.000
166	A	184	TYR	0	-0.020	-0.025	32.249	0.007	0.007	0.000	0.000	0.000	0.000
167	A	185	ALA	0	0.033	0.000	33.886	0.003	0.003	0.000	0.000	0.000	0.000
168	A	186	TYR	0	-0.038	-0.001	37.675	0.003	0.003	0.000	0.000	0.000	0.000
169	A	187	LEU	0	-0.003	-0.005	40.093	0.000	0.000	0.000	0.000	0.000	0.000
170	A	188	THR	0	-0.050	-0.026	43.868	0.005	0.005	0.000	0.000	0.000	0.000
171	A	189	VAL	0	0.040	0.020	45.253	-0.003	-0.003	0.000	0.000	0.000	0.000
172	A	190	GLY	0	0.087	0.050	48.877	0.002	0.002	0.000	0.000	0.000	0.000
173	A	191	ASP	-1	-0.804	-0.865	51.702	-0.017	-0.017	0.000	0.000	0.000	0.000
174	A	192	VAL	0	-0.084	-0.063	54.309	-0.004	-0.004	0.000	0.000	0.000	0.000
175	A	193	ASN	0	0.004	0.008	56.993	0.002	0.002	0.000	0.000	0.000	0.000
176	A	194	THR	0	-0.005	-0.001	59.435	-0.002	-0.002	0.000	0.000	0.000	0.000
177	A	195	GLN	0	0.007	0.010	60.753	0.000	0.000	0.000	0.000	0.000	0.000
178	A	196	GLY	0	-0.011	-0.014	60.566	-0.002	-0.002	0.000	0.000	0.000	0.000
179	A	197	ILE	0	-0.017	0.002	61.839	-0.001	-0.001	0.000	0.000	0.000	0.000
180	A	198	SER	0	0.017	0.000	64.899	0.001	0.001	0.000	0.000	0.000	0.000
181	A	199	GLY	0	0.023	0.028	66.099	0.001	0.001	0.000	0.000	0.000	0.000
182	A	200	ASP	-1	-0.803	-0.894	59.718	-0.043	-0.043	0.000	0.000	0.000	0.000
183	A	201	SER	0	-0.012	-0.013	59.169	0.003	0.003	0.000	0.000	0.000	0.000
184	A	202	LYS	1	0.849	0.935	55.192	0.037	0.037	0.000	0.000	0.000	0.000
185	A	203	LYS	1	0.838	0.922	50.984	0.031	0.031	0.000	0.000	0.000	0.000
186	A	204	LEU	0	0.009	-0.002	51.758	-0.003	-0.003	0.000	0.000	0.000	0.000
187	A	205	ALA	0	0.023	0.004	48.871	0.001	0.001	0.000	0.000	0.000	0.000
188	A	206	SER	0	0.004	-0.035	50.611	0.001	0.001	0.000	0.000	0.000	0.000
189	A	207	GLU	-1	-0.924	-0.959	50.813	0.003	0.003	0.000	0.000	0.000	0.000
190	A	208	GLU	-1	-0.959	-0.970	50.197	-0.002	-0.002	0.000	0.000	0.000	0.000
191	A	209	SER	0	-0.107	-0.075	47.519	-0.003	-0.003	0.000	0.000	0.000	0.000
192	A	210	ALA	0	0.007	0.014	42.732	0.004	0.004	0.000	0.000	0.000	0.000
193	A	211	PHE	0	-0.010	-0.011	39.777	-0.007	-0.007	0.000	0.000	0.000	0.000
194	A	212	TYR	0	0.050	0.017	37.240	0.008	0.008	0.000	0.000	0.000	0.000
195	A	213	VAL	0	0.014	-0.002	35.884	-0.009	-0.009	0.000	0.000	0.000	0.000
196	A	214	LEU	0	0.030	0.005	30.357	0.009	0.009	0.000	0.000	0.000	0.000
197	A	215	GLU	-1	-0.796	-0.856	30.745	-0.041	-0.041	0.000	0.000	0.000	0.000
198	A	216	HIS	0	-0.036	-0.010	31.825	0.011	0.011	0.000	0.000	0.000	0.000
199	A	217	SER	0	-0.004	-0.016	31.868	0.007	0.007	0.000	0.000	0.000	0.000
200	A	218	SER	0	-0.013	-0.002	27.481	-0.014	-0.014	0.000	0.000	0.000	0.000
201	A	219	PHE	0	0.003	0.018	24.500	0.003	0.003	0.000	0.000	0.000	0.000
202	A	220	GLN	0	-0.007	0.004	18.378	0.035	0.035	0.000	0.000	0.000	0.000
203	A	221	LEU	0	-0.002	-0.016	20.348	-0.046	-0.046	0.000	0.000	0.000	0.000
204	A	222	LEU	0	-0.002	0.002	14.717	0.053	0.053	0.000	0.000	0.000	0.000
205	A	223	GLY	0	0.018	0.010	15.526	-0.040	-0.040	0.000	0.000	0.000	0.000
206	A	224	THR	0	0.044	0.004	13.085	0.007	0.007	0.000	0.000	0.000	0.000
207	A	225	GLY	0	-0.048	-0.012	9.433	0.058	0.058	0.000	0.000	0.000	0.000
208	A	226	GLY	0	-0.036	-0.002	9.273	0.002	0.002	0.000	0.000	0.000	0.000
209	A	227	THR	0	-0.016	-0.028	10.411	-0.231	-0.231	0.000	0.000	0.000	0.000
210	A	228	ALA	0	-0.027	-0.006	12.449	0.164	0.164	0.000	0.000	0.000	0.000
211	A	229	THR	0	0.002	-0.005	15.520	-0.066	-0.066	0.000	0.000	0.000	0.000
212	A	230	MET	0	-0.038	0.004	17.554	0.051	0.051	0.000	0.000	0.000	0.000
213	A	231	SER	0	0.011	0.013	21.243	-0.029	-0.029	0.000	0.000	0.000	0.000
214	A	232	TYR	0	0.022	-0.017	23.531	0.013	0.013	0.000	0.000	0.000	0.000
215	A	233	LYS	1	0.802	0.893	27.280	-0.042	-0.042	0.000	0.000	0.000	0.000
216	A	234	PHE	0	0.051	0.028	29.207	0.003	0.003	0.000	0.000	0.000	0.000
217	A	235	PRO	0	0.023	0.022	32.719	0.009	0.009	0.000	0.000	0.000	0.000
218	A	236	PRO	0	-0.034	-0.018	36.055	-0.007	-0.007	0.000	0.000	0.000	0.000
219	A	237	VAL	0	0.032	0.008	37.368	-0.001	-0.001	0.000	0.000	0.000	0.000
220	A	238	PRO	0	-0.014	-0.009	40.026	-0.001	-0.001	0.000	0.000	0.000	0.000
221	A	239	PRO	0	0.051	0.044	39.886	-0.005	-0.005	0.000	0.000	0.000	0.000
222	A	240	GLU	-1	-0.763	-0.861	40.194	-0.059	-0.059	0.000	0.000	0.000	0.000
223	A	241	ASN	0	-0.037	-0.024	41.179	0.000	0.000	0.000	0.000	0.000	0.000
224	A	242	LEU	0	0.009	0.002	37.930	-0.003	-0.003	0.000	0.000	0.000	0.000
225	A	243	GLU	-1	-0.812	-0.888	42.558	-0.053	-0.053	0.000	0.000	0.000	0.000
226	A	244	GLY	0	0.052	0.018	46.054	0.003	0.003	0.000	0.000	0.000	0.000
227	A	245	CYS	0	-0.063	-0.042	49.409	0.003	0.003	0.000	0.000	0.000	0.000
228	A	246	SER	0	0.017	0.024	52.916	0.000	0.000	0.000	0.000	0.000	0.000
229	A	247	GLN	0	-0.027	-0.041	55.297	0.002	0.002	0.000	0.000	0.000	0.000
230	A	248	HIS	0	-0.033	-0.010	57.438	-0.002	-0.002	0.000	0.000	0.000	0.000
231	A	249	PHE	0	0.003	-0.011	58.397	0.002	0.002	0.000	0.000	0.000	0.000
232	A	250	TYR	0	-0.036	-0.029	59.846	0.002	0.002	0.000	0.000	0.000	0.000
233	A	251	GLU	-1	-0.886	-0.947	62.335	-0.035	-0.035	0.000	0.000	0.000	0.000
234	A	252	MET	0	-0.069	-0.025	58.080	0.001	0.001	0.000	0.000	0.000	0.000
235	A	253	TYR	0	-0.021	0.023	63.022	0.002	0.002	0.000	0.000	0.000	0.000
236	A	254	ASN	0	0.007	-0.016	66.859	-0.001	-0.001	0.000	0.000	0.000	0.000
237	A	255	PRO	0	0.026	0.010	66.766	0.000	0.000	0.000	0.000	0.000	0.000
238	A	256	LEU	0	-0.018	0.002	69.550	-0.001	-0.001	0.000	0.000	0.000	0.000
239	A	257	TYR	0	-0.019	-0.022	72.144	0.001	0.001	0.000	0.000	0.000	0.000
240	A	258	GLY	0	0.030	0.028	74.120	-0.001	-0.001	0.000	0.000	0.000	0.000
241	A	259	SER	0	0.021	0.003	72.420	0.002	0.002	0.000	0.000	0.000	0.000
242	A	260	ARG	1	0.889	0.937	72.688	0.008	0.008	0.000	0.000	0.000	0.000
243	A	261	LEU	0	-0.035	-0.032	76.984	0.000	0.000	0.000	0.000	0.000	0.000
244	A	262	GLY	0	0.070	0.051	77.324	0.000	0.000	0.000	0.000	0.000	0.000
245	A	263	VAL	0	-0.024	-0.026	78.775	0.001	0.001	0.000	0.000	0.000	0.000
246	A	264	PRO	0	-0.059	-0.017	80.631	-0.001	-0.001	0.000	0.000	0.000	0.000
247	A	265	ASP	-1	-0.812	-0.906	83.169	-0.014	-0.014	0.000	0.000	0.000	0.000
248	A	266	THR	0	-0.072	-0.059	83.989	0.000	0.000	0.000	0.000	0.000	0.000
249	A	267	LEU	0	0.005	0.001	84.657	0.000	0.000	0.000	0.000	0.000	0.000
250	A	268	GLY	0	-0.019	0.010	87.001	0.000	0.000	0.000	0.000	0.000	0.000
251	A	269	GLY	0	-0.014	-0.015	89.719	0.001	0.001	0.000	0.000	0.000	0.000
252	A	270	ASP	-1	-0.836	-0.885	84.900	-0.011	-0.011	0.000	0.000	0.000	0.000
253	A	271	PRO	0	-0.008	-0.016	87.190	0.001	0.001	0.000	0.000	0.000	0.000
254	A	272	LYS	1	0.799	0.880	82.132	0.010	0.010	0.000	0.000	0.000	0.000
255	A	273	PHE	0	0.013	0.021	80.512	0.001	0.001	0.000	0.000	0.000	0.000
256	A	274	ARG	1	0.943	0.973	79.904	0.010	0.010	0.000	0.000	0.000	0.000
257	A	275	SER	0	0.005	-0.001	76.423	0.000	0.000	0.000	0.000	0.000	0.000
258	A	276	LEU	0	-0.019	-0.002	78.324	0.001	0.001	0.000	0.000	0.000	0.000
259	A	277	THR	0	-0.036	-0.027	76.996	0.000	0.000	0.000	0.000	0.000	0.000
260	A	278	HIS	0	-0.015	-0.001	72.758	0.000	0.000	0.000	0.000	0.000	0.000
261	A	279	GLU	-1	-0.951	-0.987	73.902	-0.025	-0.025	0.000	0.000	0.000	0.000
262	A	280	ASP	-1	-0.779	-0.893	74.946	-0.018	-0.018	0.000	0.000	0.000	0.000
263	A	281	HIS	0	0.006	-0.002	70.155	0.001	0.001	0.000	0.000	0.000	0.000
264	A	282	ALA	0	-0.020	0.003	70.559	0.000	0.000	0.000	0.000	0.000	0.000
265	A	283	ILE	0	-0.052	-0.018	72.101	0.001	0.001	0.000	0.000	0.000	0.000
266	A	284	GLN	0	0.004	-0.006	69.506	0.002	0.002	0.000	0.000	0.000	0.000
267	A	285	PRO	0	-0.010	-0.011	69.652	-0.001	-0.001	0.000	0.000	0.000	0.000
268	A	286	GLN	0	0.038	0.028	65.414	0.001	0.001	0.000	0.000	0.000	0.000
269	A	287	ASN	0	-0.066	-0.035	64.425	0.002	0.002	0.000	0.000	0.000	0.000
270	A	288	PHE	0	-0.033	-0.006	59.985	0.001	0.001	0.000	0.000	0.000	0.000
271	A	289	MET	0	0.046	0.013	62.054	-0.001	-0.001	0.000	0.000	0.000	0.000
272	A	290	PRO	0	-0.011	0.000	58.295	0.001	0.001	0.000	0.000	0.000	0.000
273	A	291	GLY	0	0.034	0.003	57.821	0.000	0.000	0.000	0.000	0.000	0.000
274	A	292	PRO	0	-0.046	-0.014	55.687	-0.002	-0.002	0.000	0.000	0.000	0.000
275	A	293	LEU	0	0.010	0.019	56.370	-0.002	-0.002	0.000	0.000	0.000	0.000
276	A	294	VAL	0	0.028	0.027	57.043	0.002	0.002	0.000	0.000	0.000	0.000
277	A	295	ASN	0	-0.048	-0.021	56.551	-0.005	-0.005	0.000	0.000	0.000	0.000
278	A	296	SER	0	0.038	0.021	56.739	0.000	0.000	0.000	0.000	0.000	0.000
279	A	297	VAL	0	0.011	0.025	57.777	-0.001	-0.001	0.000	0.000	0.000	0.000
280	A	298	SER	0	-0.003	-0.001	59.074	-0.002	-0.002	0.000	0.000	0.000	0.000
281	A	299	THR	0	0.051	0.015	56.792	0.002	0.002	0.000	0.000	0.000	0.000
282	A	300	LYS	1	0.891	0.959	59.770	0.054	0.054	0.000	0.000	0.000	0.000
283	A	314	THR	0	0.013	-0.012	54.443	0.000	0.000	0.000	0.000	0.000	0.000
284	A	315	GLY	0	0.013	0.003	56.026	0.001	0.001	0.000	0.000	0.000	0.000
285	A	316	LEU	0	-0.021	-0.003	52.886	0.002	0.002	0.000	0.000	0.000	0.000
286	A	317	SER	0	-0.028	-0.030	55.277	0.000	0.000	0.000	0.000	0.000	0.000
287	A	318	THR	0	0.011	0.015	55.175	-0.001	-0.001	0.000	0.000	0.000	0.000
288	A	319	GLY	0	0.039	0.031	56.215	0.002	0.002	0.000	0.000	0.000	0.000
289	A	320	THR	0	-0.072	-0.037	56.961	-0.003	-0.003	0.000	0.000	0.000	0.000
290	A	321	SER	0	0.039	0.010	58.815	0.002	0.002	0.000	0.000	0.000	0.000
291	A	322	GLN	0	0.045	0.017	60.968	0.000	0.000	0.000	0.000	0.000	0.000
292	A	323	ASN	0	0.044	0.022	62.218	-0.001	-0.001	0.000	0.000	0.000	0.000
293	A	324	THR	0	-0.006	0.003	59.562	-0.001	-0.001	0.000	0.000	0.000	0.000
294	A	325	ARG	1	0.867	0.927	57.158	0.038	0.038	0.000	0.000	0.000	0.000
295	A	326	ILE	0	0.006	0.021	55.827	0.001	0.001	0.000	0.000	0.000	0.000
296	A	327	SER	0	0.028	-0.011	51.086	-0.001	-0.001	0.000	0.000	0.000	0.000
297	A	328	LEU	0	0.020	0.028	49.555	0.003	0.003	0.000	0.000	0.000	0.000
298	A	329	ARG	1	0.900	0.945	49.250	0.046	0.046	0.000	0.000	0.000	0.000
299	A	330	PRO	0	0.044	0.036	46.219	0.002	0.002	0.000	0.000	0.000	0.000
300	A	331	GLY	0	0.029	0.017	49.534	0.001	0.001	0.000	0.000	0.000	0.000
301	A	332	PRO	0	0.012	0.005	49.943	-0.002	-0.002	0.000	0.000	0.000	0.000
302	A	333	VAL	0	0.034	0.013	45.641	-0.002	-0.002	0.000	0.000	0.000	0.000
303	A	334	SER	0	-0.064	-0.030	48.904	-0.001	-0.001	0.000	0.000	0.000	0.000
304	A	335	GLN	0	0.062	0.035	51.858	0.005	0.005	0.000	0.000	0.000	0.000
305	A	336	PRO	0	0.046	0.039	50.994	-0.003	-0.003	0.000	0.000	0.000	0.000
306	A	337	TYR	0	0.018	-0.019	45.152	0.000	0.000	0.000	0.000	0.000	0.000
307	A	338	HIS	0	0.002	0.002	49.915	-0.001	-0.001	0.000	0.000	0.000	0.000
308	A	339	HIS	0	0.034	0.020	52.027	0.004	0.004	0.000	0.000	0.000	0.000
309	A	340	TRP	0	0.034	0.048	53.386	0.004	0.004	0.000	0.000	0.000	0.000
310	A	341	ASP	-1	-0.904	-0.957	56.371	-0.052	-0.052	0.000	0.000	0.000	0.000
311	A	342	THR	0	0.056	0.011	59.500	0.002	0.002	0.000	0.000	0.000	0.000
312	A	343	ASP	-1	-0.860	-0.885	59.071	-0.064	-0.064	0.000	0.000	0.000	0.000
313	A	344	LYS	1	0.817	0.881	58.396	0.054	0.054	0.000	0.000	0.000	0.000
314	A	345	TYR	0	-0.005	-0.046	51.543	0.004	0.004	0.000	0.000	0.000	0.000
315	A	346	VAL	0	-0.047	-0.005	56.275	0.000	0.000	0.000	0.000	0.000	0.000
316	A	347	THR	0	0.025	-0.016	52.671	-0.003	-0.003	0.000	0.000	0.000	0.000
317	A	348	GLY	0	-0.014	-0.002	54.542	-0.001	-0.001	0.000	0.000	0.000	0.000
318	A	349	ILE	0	-0.004	0.018	56.000	0.002	0.002	0.000	0.000	0.000	0.000
319	A	350	ASN	0	-0.029	-0.035	52.830	0.001	0.001	0.000	0.000	0.000	0.000
320	A	351	ALA	0	0.020	0.011	50.512	-0.003	-0.003	0.000	0.000	0.000	0.000
321	A	352	ILE	0	0.024	-0.001	43.611	0.002	0.002	0.000	0.000	0.000	0.000
322	A	353	SER	0	-0.034	-0.007	45.921	-0.001	-0.001	0.000	0.000	0.000	0.000
323	A	354	HIS	0	-0.015	0.013	39.476	0.002	0.002	0.000	0.000	0.000	0.000
324	A	355	GLY	0	0.088	0.045	40.900	-0.010	-0.010	0.000	0.000	0.000	0.000
325	A	356	GLN	0	-0.033	-0.011	42.011	-0.003	-0.003	0.000	0.000	0.000	0.000
326	A	357	THR	0	0.020	0.001	43.632	-0.004	-0.004	0.000	0.000	0.000	0.000
327	A	358	THR	0	0.019	-0.002	43.238	0.004	0.004	0.000	0.000	0.000	0.000
328	A	359	TYR	0	-0.011	0.006	42.784	-0.008	-0.008	0.000	0.000	0.000	0.000
329	A	360	GLY	0	-0.034	-0.033	40.523	-0.003	-0.003	0.000	0.000	0.000	0.000
330	A	361	ASN	0	-0.061	-0.041	41.482	-0.015	-0.015	0.000	0.000	0.000	0.000
331	A	362	ALA	0	0.029	0.024	40.455	0.006	0.006	0.000	0.000	0.000	0.000
332	A	363	GLU	-1	-0.862	-0.924	42.617	-0.135	-0.135	0.000	0.000	0.000	0.000
333	A	364	ASP	-1	-0.949	-0.985	46.292	-0.122	-0.122	0.000	0.000	0.000	0.000
334	A	365	LYS	1	0.835	0.907	47.587	0.104	0.104	0.000	0.000	0.000	0.000
335	A	366	GLU	-1	-0.810	-0.900	48.249	-0.116	-0.116	0.000	0.000	0.000	0.000
336	A	367	TYR	0	-0.042	-0.015	50.381	0.006	0.006	0.000	0.000	0.000	0.000
337	A	368	GLN	0	-0.055	-0.028	50.925	-0.003	-0.003	0.000	0.000	0.000	0.000
338	A	369	GLN	0	0.027	0.015	47.481	-0.005	-0.005	0.000	0.000	0.000	0.000
339	A	370	GLY	0	0.061	0.056	44.764	0.002	0.002	0.000	0.000	0.000	0.000
340	A	371	VAL	0	-0.044	-0.037	44.916	0.002	0.002	0.000	0.000	0.000	0.000
341	A	372	GLY	0	-0.023	-0.009	45.679	0.002	0.002	0.000	0.000	0.000	0.000
342	A	373	ARG	1	0.956	0.992	44.990	0.081	0.081	0.000	0.000	0.000	0.000
343	A	374	PHE	0	0.019	0.004	47.438	0.006	0.006	0.000	0.000	0.000	0.000
344	A	375	PRO	0	-0.036	0.010	48.966	-0.001	-0.001	0.000	0.000	0.000	0.000
345	A	376	ASN	0	0.014	-0.039	49.624	0.001	0.001	0.000	0.000	0.000	0.000
346	A	377	GLU	-1	-0.865	-0.962	50.094	-0.056	-0.056	0.000	0.000	0.000	0.000
347	A	378	LYS	1	0.845	0.934	53.563	0.062	0.062	0.000	0.000	0.000	0.000
348	A	379	GLU	-1	-0.822	-0.905	54.065	-0.054	-0.054	0.000	0.000	0.000	0.000
349	A	380	GLN	0	-0.023	0.002	54.769	0.006	0.006	0.000	0.000	0.000	0.000
350	A	381	LEU	0	-0.018	0.005	57.637	0.003	0.003	0.000	0.000	0.000	0.000
351	A	382	LYS	1	0.815	0.897	54.962	0.039	0.039	0.000	0.000	0.000	0.000
352	A	383	GLN	0	0.051	0.030	56.189	0.000	0.000	0.000	0.000	0.000	0.000
353	A	384	LEU	0	0.011	-0.017	58.465	0.003	0.003	0.000	0.000	0.000	0.000
354	A	385	GLN	0	0.002	-0.018	60.532	-0.001	-0.001	0.000	0.000	0.000	0.000
355	A	386	GLY	0	-0.018	0.004	64.075	0.001	0.001	0.000	0.000	0.000	0.000
356	A	387	LEU	0	-0.012	-0.016	63.595	0.001	0.001	0.000	0.000	0.000	0.000
357	A	388	ASN	0	-0.031	-0.022	67.466	-0.001	-0.001	0.000	0.000	0.000	0.000
358	A	389	MET	0	-0.017	0.005	69.051	0.000	0.000	0.000	0.000	0.000	0.000
359	A	390	HIS	0	-0.028	-0.013	71.899	0.001	0.001	0.000	0.000	0.000	0.000
360	A	391	THR	0	0.004	-0.011	75.556	0.000	0.000	0.000	0.000	0.000	0.000
361	A	392	TYR	0	0.022	0.016	76.940	0.001	0.001	0.000	0.000	0.000	0.000
362	A	393	PHE	0	-0.006	-0.004	78.787	0.000	0.000	0.000	0.000	0.000	0.000
363	A	394	PRO	0	-0.039	0.020	80.762	0.000	0.000	0.000	0.000	0.000	0.000
364	A	395	ASN	0	0.014	-0.013	83.391	0.001	0.001	0.000	0.000	0.000	0.000
365	A	396	LYS	1	0.926	0.964	85.513	0.014	0.014	0.000	0.000	0.000	0.000
366	A	397	GLY	0	0.084	0.046	81.347	0.000	0.000	0.000	0.000	0.000	0.000
367	A	398	THR	0	-0.029	-0.016	80.715	-0.001	-0.001	0.000	0.000	0.000	0.000
368	A	399	GLN	0	0.016	0.002	80.158	-0.001	-0.001	0.000	0.000	0.000	0.000
369	A	400	GLN	0	-0.056	-0.035	75.736	0.000	0.000	0.000	0.000	0.000	0.000
370	A	401	TYR	0	0.076	0.051	72.569	0.000	0.000	0.000	0.000	0.000	0.000
371	A	402	THR	0	-0.014	-0.035	69.420	0.000	0.000	0.000	0.000	0.000	0.000
372	A	403	ASP	-1	-0.874	-0.926	66.812	-0.030	-0.030	0.000	0.000	0.000	0.000
373	A	404	GLN	0	0.013	0.009	63.223	0.000	0.000	0.000	0.000	0.000	0.000
374	A	405	ILE	0	-0.043	-0.025	62.326	-0.001	-0.001	0.000	0.000	0.000	0.000
375	A	406	GLU	-1	-0.868	-0.936	62.194	-0.028	-0.028	0.000	0.000	0.000	0.000
376	A	407	ARG	1	0.856	0.931	60.157	0.032	0.032	0.000	0.000	0.000	0.000
377	A	408	PRO	0	0.036	0.018	60.925	0.000	0.000	0.000	0.000	0.000	0.000
378	A	409	LEU	0	-0.045	-0.018	57.014	0.000	0.000	0.000	0.000	0.000	0.000
379	A	410	MET	0	0.029	0.032	60.334	0.002	0.002	0.000	0.000	0.000	0.000
380	A	411	VAL	0	0.010	-0.001	61.102	-0.001	-0.001	0.000	0.000	0.000	0.000
381	A	412	GLY	0	0.043	0.028	60.869	0.000	0.000	0.000	0.000	0.000	0.000
382	A	413	SER	0	-0.025	-0.020	58.318	-0.002	-0.002	0.000	0.000	0.000	0.000
383	A	414	VAL	0	0.008	0.004	55.581	0.001	0.001	0.000	0.000	0.000	0.000
384	A	415	TRP	0	-0.017	-0.028	50.962	0.001	0.001	0.000	0.000	0.000	0.000
385	A	416	ASN	0	0.066	0.051	48.906	0.000	0.000	0.000	0.000	0.000	0.000
386	A	417	ARG	1	0.840	0.892	44.372	0.045	0.045	0.000	0.000	0.000	0.000
387	A	418	ARG	1	0.768	0.867	46.506	0.061	0.061	0.000	0.000	0.000	0.000
388	A	419	ALA	0	-0.072	-0.019	44.740	0.000	0.000	0.000	0.000	0.000	0.000
389	A	420	LEU	0	0.037	0.026	37.972	-0.003	-0.003	0.000	0.000	0.000	0.000
390	A	421	HIS	0	-0.004	-0.015	39.685	0.005	0.005	0.000	0.000	0.000	0.000
391	A	422	TYR	0	-0.075	-0.035	30.488	0.002	0.002	0.000	0.000	0.000	0.000
392	A	423	GLU	-1	-0.828	-0.910	34.982	-0.158	-0.158	0.000	0.000	0.000	0.000
393	A	424	SER	0	0.036	0.005	35.901	0.013	0.013	0.000	0.000	0.000	0.000
394	A	425	GLN	0	-0.026	-0.007	35.794	-0.005	-0.005	0.000	0.000	0.000	0.000
395	A	426	LEU	0	-0.023	0.005	30.884	0.008	0.008	0.000	0.000	0.000	0.000
396	A	427	TRP	0	0.008	-0.034	29.716	0.017	0.017	0.000	0.000	0.000	0.000
397	A	428	SER	0	0.005	0.003	35.848	-0.005	-0.005	0.000	0.000	0.000	0.000
398	A	429	LYS	1	0.825	0.916	37.099	0.018	0.018	0.000	0.000	0.000	0.000
399	A	430	ILE	0	-0.018	0.014	38.770	-0.003	-0.003	0.000	0.000	0.000	0.000
400	A	431	PRO	0	0.031	0.006	41.689	0.003	0.003	0.000	0.000	0.000	0.000
401	A	432	ASN	0	0.014	0.002	41.305	-0.001	-0.001	0.000	0.000	0.000	0.000
402	A	433	LEU	0	-0.003	-0.002	44.650	0.000	0.000	0.000	0.000	0.000	0.000
403	A	434	ASP	-1	-0.852	-0.914	47.942	0.008	0.008	0.000	0.000	0.000	0.000
404	A	435	ASP	-1	-0.935	-0.965	50.071	0.002	0.002	0.000	0.000	0.000	0.000
405	A	436	SER	0	-0.015	-0.005	47.899	-0.005	-0.005	0.000	0.000	0.000	0.000
406	A	437	PHE	0	0.009	-0.009	48.827	-0.001	-0.001	0.000	0.000	0.000	0.000
407	A	438	LYS	1	0.846	0.923	48.804	0.015	0.015	0.000	0.000	0.000	0.000
408	A	439	THR	0	0.015	0.009	45.002	-0.003	-0.003	0.000	0.000	0.000	0.000
409	A	440	GLN	0	-0.008	-0.012	43.291	-0.001	-0.001	0.000	0.000	0.000	0.000
410	A	441	PHE	0	-0.016	-0.013	41.009	0.000	0.000	0.000	0.000	0.000	0.000
411	A	442	ALA	0	0.021	0.021	40.447	0.003	0.003	0.000	0.000	0.000	0.000
412	A	443	ALA	0	-0.018	-0.022	42.417	-0.004	-0.004	0.000	0.000	0.000	0.000
413	A	444	LEU	0	0.008	0.009	40.927	0.001	0.001	0.000	0.000	0.000	0.000
414	A	445	GLY	0	0.017	0.007	41.650	-0.005	-0.005	0.000	0.000	0.000	0.000
415	A	446	GLY	0	0.048	0.051	38.150	0.002	0.002	0.000	0.000	0.000	0.000
416	A	447	TRP	0	-0.008	-0.036	36.317	0.005	0.005	0.000	0.000	0.000	0.000
417	A	448	GLY	0	-0.017	-0.002	39.004	-0.005	-0.005	0.000	0.000	0.000	0.000
418	A	449	LEU	0	0.000	-0.011	35.095	0.005	0.005	0.000	0.000	0.000	0.000
419	A	450	HIS	0	0.016	0.011	38.335	-0.005	-0.005	0.000	0.000	0.000	0.000
420	A	451	GLN	0	-0.034	-0.007	35.019	0.014	0.014	0.000	0.000	0.000	0.000
421	A	452	PRO	0	0.007	0.034	33.494	0.006	0.006	0.000	0.000	0.000	0.000
422	A	453	PRO	0	0.015	0.021	28.149	0.011	0.011	0.000	0.000	0.000	0.000
423	A	454	PRO	0	-0.002	0.033	28.170	-0.012	-0.012	0.000	0.000	0.000	0.000
424	A	455	GLN	0	-0.053	-0.035	27.958	-0.022	-0.022	0.000	0.000	0.000	0.000
425	A	456	ILE	0	0.018	0.005	22.639	0.016	0.016	0.000	0.000	0.000	0.000
426	A	457	PHE	0	0.025	0.004	25.911	-0.027	-0.027	0.000	0.000	0.000	0.000
427	A	458	LEU	0	-0.022	-0.025	21.580	0.006	0.006	0.000	0.000	0.000	0.000
428	A	459	LYS	1	0.878	0.944	24.474	0.045	0.045	0.000	0.000	0.000	0.000
429	A	460	ILE	0	0.014	0.019	22.796	-0.002	-0.002	0.000	0.000	0.000	0.000
430	A	461	LEU	0	0.013	-0.005	23.839	0.026	0.026	0.000	0.000	0.000	0.000
431	A	462	PRO	0	-0.031	-0.030	25.542	-0.015	-0.015	0.000	0.000	0.000	0.000
432	A	463	GLN	0	0.045	0.023	24.016	0.015	0.015	0.000	0.000	0.000	0.000
433	A	464	SER	0	-0.041	-0.016	27.685	-0.010	-0.010	0.000	0.000	0.000	0.000
434	A	465	GLY	0	0.015	-0.008	30.553	0.002	0.002	0.000	0.000	0.000	0.000
435	A	466	PRO	0	-0.041	-0.021	32.819	-0.005	-0.005	0.000	0.000	0.000	0.000
436	A	467	ILE	0	0.040	0.029	33.309	-0.010	-0.010	0.000	0.000	0.000	0.000
437	A	468	GLY	0	0.027	0.018	36.267	0.010	0.010	0.000	0.000	0.000	0.000
438	A	469	GLY	0	0.020	-0.004	38.768	-0.008	-0.008	0.000	0.000	0.000	0.000
439	A	470	ILE	0	-0.012	-0.013	37.244	0.006	0.006	0.000	0.000	0.000	0.000
440	A	471	LYS	1	0.944	0.974	40.112	0.078	0.078	0.000	0.000	0.000	0.000
441	A	472	SER	0	-0.020	0.007	40.568	0.003	0.003	0.000	0.000	0.000	0.000
442	A	473	MET	0	-0.008	-0.010	39.941	0.002	0.002	0.000	0.000	0.000	0.000
443	A	474	GLY	0	0.080	0.021	39.283	-0.004	-0.004	0.000	0.000	0.000	0.000
444	A	475	ILE	0	-0.036	0.009	36.846	-0.006	-0.006	0.000	0.000	0.000	0.000
445	A	476	THR	0	-0.005	-0.001	34.705	-0.002	-0.002	0.000	0.000	0.000	0.000
446	A	477	THR	0	0.012	0.010	29.740	0.013	0.013	0.000	0.000	0.000	0.000
447	A	478	LEU	0	0.013	0.022	28.098	-0.010	-0.010	0.000	0.000	0.000	0.000
448	A	479	VAL	0	0.005	0.004	28.425	-0.003	-0.003	0.000	0.000	0.000	0.000
449	A	480	GLN	0	-0.016	-0.009	23.550	-0.016	-0.016	0.000	0.000	0.000	0.000
450	A	481	TYR	0	0.014	0.016	22.510	0.010	0.010	0.000	0.000	0.000	0.000
451	A	482	ALA	0	0.044	-0.001	19.044	-0.019	-0.019	0.000	0.000	0.000	0.000
452	A	483	VAL	0	0.020	0.019	17.900	0.032	0.032	0.000	0.000	0.000	0.000
453	A	484	GLY	0	0.018	0.017	16.163	-0.022	-0.022	0.000	0.000	0.000	0.000
454	A	485	ILE	0	-0.015	0.008	13.430	0.019	0.019	0.000	0.000	0.000	0.000
455	A	486	MET	0	-0.065	0.005	15.848	0.008	0.008	0.000	0.000	0.000	0.000
456	A	487	THR	0	0.090	0.030	15.468	-0.050	-0.050	0.000	0.000	0.000	0.000
457	A	488	VAL	0	-0.065	-0.025	18.256	0.064	0.064	0.000	0.000	0.000	0.000
458	A	489	THR	0	0.006	0.001	19.767	-0.019	-0.019	0.000	0.000	0.000	0.000
459	A	490	MET	0	-0.050	-0.012	22.083	0.043	0.043	0.000	0.000	0.000	0.000
460	A	491	THR	0	-0.001	-0.006	25.386	-0.002	-0.002	0.000	0.000	0.000	0.000
461	A	492	PHE	0	0.037	0.001	27.906	0.012	0.012	0.000	0.000	0.000	0.000
462	A	493	LYS	1	0.879	0.934	31.622	0.003	0.003	0.000	0.000	0.000	0.000
463	A	494	LEU	0	-0.008	0.005	32.938	-0.001	-0.001	0.000	0.000	0.000	0.000
464	A	495	GLY	0	0.009	-0.001	35.775	0.006	0.006	0.000	0.000	0.000	0.000
465	A	496	PRO	0	0.035	0.007	39.237	-0.008	-0.008	0.000	0.000	0.000	0.000
466	A	497	ARG	1	0.917	0.975	41.138	0.069	0.069	0.000	0.000	0.000	0.000
467	A	498	LYS	1	0.778	0.884	43.384	0.046	0.046	0.000	0.000	0.000	0.000
468	A	499	ALA	0	0.015	0.016	47.027	-0.003	-0.003	0.000	0.000	0.000	0.000
469	A	500	THR	0	-0.021	-0.028	49.305	0.000	0.000	0.000	0.000	0.000	0.000
470	A	501	GLY	0	0.030	0.017	52.162	-0.001	-0.001	0.000	0.000	0.000	0.000
471	A	502	ARG	1	0.868	0.935	51.826	0.051	0.051	0.000	0.000	0.000	0.000
472	A	503	TRP	0	0.021	0.016	53.335	-0.003	-0.003	0.000	0.000	0.000	0.000
473	A	504	ASN	0	0.021	0.006	55.209	-0.002	-0.002	0.000	0.000	0.000	0.000
474	A	505	PRO	0	0.031	-0.012	50.421	0.000	0.000	0.000	0.000	0.000	0.000
475	A	506	GLN	0	0.003	0.002	48.261	-0.005	-0.005	0.000	0.000	0.000	0.000
476	A	507	PRO	0	-0.010	-0.006	48.267	-0.003	-0.003	0.000	0.000	0.000	0.000
477	A	508	GLY	0	-0.004	0.007	46.063	0.000	0.000	0.000	0.000	0.000	0.000
478	A	509	VAL	0	-0.005	0.003	41.017	0.003	0.003	0.000	0.000	0.000	0.000
479	A	510	TYR	0	0.002	0.010	40.228	-0.005	-0.005	0.000	0.000	0.000	0.000
480	A	511	PRO	0	0.006	0.014	39.174	0.007	0.007	0.000	0.000	0.000	0.000
481	A	512	PRO	0	-0.002	-0.016	42.264	0.000	0.000	0.000	0.000	0.000	0.000
482	A	513	HIS	0	-0.008	-0.005	44.276	-0.006	-0.006	0.000	0.000	0.000	0.000
483	A	514	ALA	0	0.012	0.017	46.322	0.008	0.008	0.000	0.000	0.000	0.000
484	A	515	ALA	0	-0.009	-0.025	48.099	-0.006	-0.006	0.000	0.000	0.000	0.000
485	A	516	GLY	0	-0.014	0.001	47.665	0.002	0.002	0.000	0.000	0.000	0.000
486	A	517	HIS	1	0.802	0.884	43.590	0.147	0.147	0.000	0.000	0.000	0.000
487	A	518	LEU	0	-0.010	-0.005	41.906	0.003	0.003	0.000	0.000	0.000	0.000
488	A	519	PRO	0	0.020	0.018	39.505	-0.009	-0.009	0.000	0.000	0.000	0.000
489	A	520	TYR	0	-0.031	-0.038	34.890	0.006	0.006	0.000	0.000	0.000	0.000
490	A	521	VAL	0	-0.021	0.001	35.151	-0.014	-0.014	0.000	0.000	0.000	0.000
491	A	522	LEU	0	-0.012	-0.013	33.136	0.002	0.002	0.000	0.000	0.000	0.000
492	A	523	TYR	0	-0.013	-0.010	37.301	0.007	0.007	0.000	0.000	0.000	0.000
493	A	524	ASP	-1	-0.817	-0.892	39.680	-0.233	-0.233	0.000	0.000	0.000	0.000
494	A	525	PRO	0	0.000	-0.014	39.792	0.011	0.011	0.000	0.000	0.000	0.000
495	A	526	THR	0	-0.073	-0.040	42.581	0.010	0.010	0.000	0.000	0.000	0.000
496	A	527	ALA	0	-0.089	-0.046	44.458	0.009	0.009	0.000	0.000	0.000	0.000
497	A	528	THR	0	0.011	0.008	45.660	0.002	0.002	0.000	0.000	0.000	0.000
498	A	529	ASP	-1	-0.826	-0.896	46.625	-0.134	-0.134	0.000	0.000	0.000	0.000
499	A	530	ALA	0	0.025	0.002	48.314	0.005	0.005	0.000	0.000	0.000	0.000
500	A	531	LYS	1	0.769	0.873	51.518	0.120	0.120	0.000	0.000	0.000	0.000
501	A	532	GLN	0	0.000	-0.012	49.919	0.007	0.007	0.000	0.000	0.000	0.000
502	A	533	HIS	0	-0.059	0.003	47.727	-0.004	-0.004	0.000	0.000	0.000	0.000
503	A	534	HIS	0	0.004	-0.003	41.910	-0.002	-0.002	0.000	0.000	0.000	0.000
504	A	535	ARG	1	0.903	0.943	40.726	0.188	0.188	0.000	0.000	0.000	0.000
505	A	536	HIS	0	-0.021	-0.010	39.991	-0.008	-0.008	0.000	0.000	0.000	0.000
506	A	537	GLY	0	0.044	0.027	36.923	-0.008	-0.008	0.000	0.000	0.000	0.000
507	A	538	TYR	0	-0.023	-0.008	32.243	-0.012	-0.012	0.000	0.000	0.000	0.000
508	A	539	GLU	-1	-0.792	-0.882	36.101	-0.176	-0.176	0.000	0.000	0.000	0.000
509	A	540	LYS	1	0.836	0.901	37.168	0.167	0.167	0.000	0.000	0.000	0.000
510	A	541	PRO	0	-0.029	-0.022	39.150	0.002	0.002	0.000	0.000	0.000	0.000
511	A	542	GLU	-1	-0.743	-0.834	42.299	-0.141	-0.141	0.000	0.000	0.000	0.000
512	A	543	GLU	-1	-0.885	-0.915	45.201	-0.103	-0.103	0.000	0.000	0.000	0.000
513	A	544	LEU	0	-0.023	-0.014	39.918	-0.006	-0.006	0.000	0.000	0.000	0.000
514	A	545	TRP	0	0.018	-0.002	37.384	0.011	0.011	0.000	0.000	0.000	0.000
515	A	546	THR	0	0.002	-0.011	40.705	0.001	0.001	0.000	0.000	0.000	0.000
516	A	547	ALA	0	0.028	0.031	40.712	-0.002	-0.002	0.000	0.000	0.000	0.000
517	A	548	LYS	1	0.738	0.871	41.991	0.061	0.061	0.000	0.000	0.000	0.000
518	A	549	SER	0	-0.002	-0.013	43.800	0.004	0.004	0.000	0.000	0.000	0.000
519	A	550	ARG	1	0.903	0.972	42.981	0.089	0.089	0.000	0.000	0.000	0.000
520	A	551	VAL	0	-0.018	-0.019	46.108	0.003	0.003	0.000	0.000	0.000	0.000
521	A	552	HIS	0	-0.015	-0.007	48.018	0.000	0.000	0.000	0.000	0.000	0.000
522	A	553	PRO	0	0.020	0.021	51.160	-0.001	-0.001	0.000	0.000	0.000	0.000
523	A	554	LEU	0	0.043	0.028	52.673	0.003	0.003	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:19:ASN)