FMO DATABASE

FMODB ID: 1NYZZ

Calculation Name: 2BZR-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2BZR

Chain ID: A

ChEMBL ID:

UniProt ID: P9WQH7

Base Structure: X-ray

Registration Date: 2023-09-23

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	OptH
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	518
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-9601146.768615
FMO2-HF: Nuclear repulsion	9403985.481326
FMO2-HF: Total energy	-197161.287288
FMO2-MP2: Total energy	-197737.267281

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:ASP)

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

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.
-59.944	-46.113	9.3	-11.182	-11.949	0.115

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.753 / q_NPA : -0.909

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	23	HIS	0	-0.022	-0.019	2.163	-34.783	-24.471	4.178	-7.713	-6.778	0.098
4	A	24	THR	0	0.013	0.015	2.158	-21.184	-18.268	5.056	-3.230	-4.742	0.016
5	A	25	THR	0	-0.002	-0.021	3.716	-2.895	-2.931	-0.001	0.069	-0.032	0.000
6	A	26	ALA	0	0.037	0.018	5.236	-2.793	-2.793	0.000	0.000	0.000	0.000
7	A	27	GLY	0	0.041	0.028	3.122	-3.140	-2.737	0.065	-0.273	-0.195	0.001
8	A	28	LYS	1	0.923	0.957	4.109	-45.854	-45.618	0.002	-0.035	-0.202	0.000
9	A	29	LEU	0	-0.001	0.007	6.721	-2.956	-2.956	0.000	0.000	0.000	0.000
10	A	30	ALA	0	0.013	0.012	5.232	-2.482	-2.482	0.000	0.000	0.000	0.000
11	A	31	GLU	-1	-0.823	-0.902	6.426	22.343	22.343	0.000	0.000	0.000	0.000
12	A	32	LEU	0	-0.029	-0.006	7.804	-2.240	-2.240	0.000	0.000	0.000	0.000
13	A	33	HIS	0	-0.038	-0.035	10.515	-1.150	-1.150	0.000	0.000	0.000	0.000
14	A	34	LYS	1	1.006	1.013	8.762	-22.926	-22.926	0.000	0.000	0.000	0.000
15	A	35	ARG	1	0.831	0.887	11.383	-22.139	-22.139	0.000	0.000	0.000	0.000
16	A	36	ARG	1	0.962	0.969	13.625	-16.586	-16.586	0.000	0.000	0.000	0.000
17	A	37	GLU	-1	-0.826	-0.896	14.449	15.967	15.967	0.000	0.000	0.000	0.000
18	A	38	GLU	-1	-0.969	-0.986	15.195	15.429	15.429	0.000	0.000	0.000	0.000
19	A	39	SER	0	-0.086	-0.053	17.168	-0.832	-0.832	0.000	0.000	0.000	0.000
20	A	40	LEU	0	-0.003	0.001	19.606	-0.629	-0.629	0.000	0.000	0.000	0.000
21	A	41	HIS	1	0.908	0.964	18.252	-13.784	-13.784	0.000	0.000	0.000	0.000
22	A	42	PRO	0	0.020	0.032	21.105	0.313	0.313	0.000	0.000	0.000	0.000
23	A	43	VAL	0	-0.076	-0.054	22.128	0.179	0.179	0.000	0.000	0.000	0.000
24	A	44	GLY	0	0.021	0.018	22.096	-0.261	-0.261	0.000	0.000	0.000	0.000
25	A	45	GLU	-1	-0.942	-0.985	20.153	12.304	12.304	0.000	0.000	0.000	0.000
26	A	46	ASP	-1	-0.798	-0.912	24.045	10.767	10.767	0.000	0.000	0.000	0.000
27	A	47	ALA	0	-0.123	-0.071	26.764	-0.444	-0.444	0.000	0.000	0.000	0.000
28	A	48	VAL	0	0.061	0.032	25.584	-0.302	-0.302	0.000	0.000	0.000	0.000
29	A	49	GLU	-1	-0.933	-0.956	27.198	9.592	9.592	0.000	0.000	0.000	0.000
30	A	50	LYS	1	0.893	0.940	29.664	-9.645	-9.645	0.000	0.000	0.000	0.000
31	A	51	VAL	0	-0.024	0.002	31.393	-0.271	-0.271	0.000	0.000	0.000	0.000
32	A	52	HIS	1	0.860	0.898	29.447	-9.342	-9.342	0.000	0.000	0.000	0.000
33	A	53	ALA	0	-0.017	0.000	34.103	-0.210	-0.210	0.000	0.000	0.000	0.000
34	A	54	LYS	1	0.863	0.929	36.313	-7.888	-7.888	0.000	0.000	0.000	0.000
35	A	55	GLY	0	0.011	0.016	37.803	-0.160	-0.160	0.000	0.000	0.000	0.000
36	A	56	LYN	0	-0.015	0.023	36.339	-0.005	-0.005	0.000	0.000	0.000	0.000
37	A	57	LEU	0	-0.031	-0.009	33.869	0.186	0.186	0.000	0.000	0.000	0.000
38	A	58	THR	0	-0.016	-0.020	28.485	0.055	0.055	0.000	0.000	0.000	0.000
39	A	59	ALA	0	0.042	0.017	29.652	-0.086	-0.086	0.000	0.000	0.000	0.000
40	A	60	ARG	1	0.847	0.894	23.840	-11.652	-11.652	0.000	0.000	0.000	0.000
41	A	61	GLU	-1	-0.784	-0.864	29.181	9.257	9.257	0.000	0.000	0.000	0.000
42	A	62	ARG	1	0.798	0.888	31.148	-8.246	-8.246	0.000	0.000	0.000	0.000
43	A	63	ILE	0	-0.004	0.004	30.105	-0.166	-0.166	0.000	0.000	0.000	0.000
44	A	64	TYR	0	-0.018	-0.020	25.371	0.128	0.128	0.000	0.000	0.000	0.000
45	A	65	ALA	0	0.001	0.017	32.048	-0.084	-0.084	0.000	0.000	0.000	0.000
46	A	66	LEU	0	-0.037	-0.004	35.445	-0.183	-0.183	0.000	0.000	0.000	0.000
47	A	67	LEU	0	-0.062	-0.027	32.492	-0.112	-0.112	0.000	0.000	0.000	0.000
48	A	68	ASP	-1	-0.706	-0.819	35.521	7.827	7.827	0.000	0.000	0.000	0.000
49	A	69	GLU	-1	-0.915	-0.952	31.956	8.988	8.988	0.000	0.000	0.000	0.000
50	A	70	ASP	-1	-0.978	-0.984	29.103	9.837	9.837	0.000	0.000	0.000	0.000
51	A	71	SER	0	-0.055	-0.040	29.607	0.240	0.240	0.000	0.000	0.000	0.000
52	A	72	PHE	0	-0.042	-0.030	26.754	0.163	0.163	0.000	0.000	0.000	0.000
53	A	73	VAL	0	-0.023	0.001	25.728	0.480	0.480	0.000	0.000	0.000	0.000
54	A	74	GLU	-1	-0.846	-0.904	23.678	11.794	11.794	0.000	0.000	0.000	0.000
55	A	75	LEU	0	-0.040	-0.035	24.611	0.403	0.403	0.000	0.000	0.000	0.000
56	A	76	ASP	-1	-0.818	-0.907	23.464	11.419	11.419	0.000	0.000	0.000	0.000
57	A	77	ALA	0	0.062	0.040	20.577	-0.035	-0.035	0.000	0.000	0.000	0.000
58	A	78	LEU	0	-0.036	-0.027	15.609	0.200	0.200	0.000	0.000	0.000	0.000
59	A	79	ALA	0	-0.021	0.007	19.684	0.407	0.407	0.000	0.000	0.000	0.000
60	A	80	LYS	1	0.940	0.979	16.463	-15.932	-15.932	0.000	0.000	0.000	0.000
61	A	81	HIS	0	0.046	0.034	22.987	-0.057	-0.057	0.000	0.000	0.000	0.000
62	A	82	ARG	1	0.795	0.863	24.760	-10.272	-10.272	0.000	0.000	0.000	0.000
63	A	83	SER	0	0.036	0.025	26.740	-0.250	-0.250	0.000	0.000	0.000	0.000
64	A	84	THR	0	-0.023	-0.030	27.194	0.283	0.283	0.000	0.000	0.000	0.000
65	A	85	ASN	0	-0.003	0.012	29.659	-0.011	-0.011	0.000	0.000	0.000	0.000
66	A	86	PHE	0	0.004	-0.012	32.163	0.153	0.153	0.000	0.000	0.000	0.000
67	A	87	ASN	0	-0.011	-0.021	29.403	-0.046	-0.046	0.000	0.000	0.000	0.000
68	A	88	LEU	0	0.009	0.008	28.975	0.249	0.249	0.000	0.000	0.000	0.000
69	A	89	GLY	0	-0.032	-0.025	25.944	0.282	0.282	0.000	0.000	0.000	0.000
70	A	90	GLU	-1	-0.917	-0.933	24.147	11.374	11.374	0.000	0.000	0.000	0.000
71	A	91	LYS	1	0.934	0.998	23.755	-10.071	-10.071	0.000	0.000	0.000	0.000
72	A	92	ARG	1	0.850	0.908	19.771	-13.918	-13.918	0.000	0.000	0.000	0.000
73	A	93	PRO	0	0.037	0.018	21.317	0.590	0.590	0.000	0.000	0.000	0.000
74	A	94	LEU	0	-0.018	-0.004	16.366	-0.090	-0.090	0.000	0.000	0.000	0.000
75	A	95	GLY	0	0.039	0.020	20.923	-0.317	-0.317	0.000	0.000	0.000	0.000
76	A	96	ASP	-1	-0.829	-0.931	23.749	10.195	10.195	0.000	0.000	0.000	0.000
77	A	97	GLY	0	0.053	0.008	26.190	-0.361	-0.361	0.000	0.000	0.000	0.000
78	A	98	VAL	0	-0.019	0.027	28.045	-0.325	-0.325	0.000	0.000	0.000	0.000
79	A	99	VAL	0	-0.024	0.001	26.652	0.466	0.466	0.000	0.000	0.000	0.000
80	A	100	THR	0	0.033	-0.004	27.781	-0.350	-0.350	0.000	0.000	0.000	0.000
81	A	101	GLY	0	0.002	-0.009	27.925	0.481	0.481	0.000	0.000	0.000	0.000
82	A	102	TYR	0	-0.021	-0.011	29.097	-0.173	-0.173	0.000	0.000	0.000	0.000
83	A	103	GLY	0	0.053	0.029	30.950	0.333	0.333	0.000	0.000	0.000	0.000
84	A	104	THR	0	-0.058	-0.039	33.288	-0.054	-0.054	0.000	0.000	0.000	0.000
85	A	105	ILE	0	-0.006	0.004	36.616	0.104	0.104	0.000	0.000	0.000	0.000
86	A	106	ASP	-1	-0.888	-0.948	39.439	6.901	6.901	0.000	0.000	0.000	0.000
87	A	107	GLY	0	-0.074	-0.035	39.608	-0.149	-0.149	0.000	0.000	0.000	0.000
88	A	108	ARG	1	0.788	0.866	40.344	-6.702	-6.702	0.000	0.000	0.000	0.000
89	A	109	ASP	-1	-0.896	-0.954	36.812	8.420	8.420	0.000	0.000	0.000	0.000
90	A	110	VAL	0	-0.011	-0.006	36.273	-0.229	-0.229	0.000	0.000	0.000	0.000
91	A	111	CYS	0	-0.082	-0.039	34.731	0.338	0.338	0.000	0.000	0.000	0.000
92	A	112	ILE	0	0.031	0.025	32.389	-0.190	-0.190	0.000	0.000	0.000	0.000
93	A	113	PHE	0	-0.028	-0.019	32.527	0.353	0.353	0.000	0.000	0.000	0.000
94	A	114	SER	0	0.014	0.010	31.658	-0.343	-0.343	0.000	0.000	0.000	0.000
95	A	115	GLN	0	-0.031	-0.019	31.433	0.274	0.274	0.000	0.000	0.000	0.000
96	A	116	ASP	-1	-0.800	-0.905	27.975	9.848	9.848	0.000	0.000	0.000	0.000
97	A	117	ALA	0	0.054	0.029	31.267	0.115	0.115	0.000	0.000	0.000	0.000
98	A	118	THR	0	-0.108	-0.057	29.031	0.023	0.023	0.000	0.000	0.000	0.000
99	A	119	VAL	0	-0.034	-0.013	26.757	0.217	0.217	0.000	0.000	0.000	0.000
100	A	120	PHE	0	-0.085	-0.062	27.429	-0.100	-0.100	0.000	0.000	0.000	0.000
101	A	121	GLY	0	0.081	0.042	31.845	-0.172	-0.172	0.000	0.000	0.000	0.000
102	A	122	GLY	0	0.079	0.052	32.859	-0.237	-0.237	0.000	0.000	0.000	0.000
103	A	123	SER	0	-0.052	-0.002	33.918	-0.110	-0.110	0.000	0.000	0.000	0.000
104	A	124	LEU	0	-0.040	-0.002	33.412	0.289	0.289	0.000	0.000	0.000	0.000
105	A	125	GLY	0	0.036	0.010	31.946	-0.133	-0.133	0.000	0.000	0.000	0.000
106	A	126	GLU	-1	-0.870	-0.965	31.263	9.709	9.709	0.000	0.000	0.000	0.000
107	A	127	VAL	0	-0.033	-0.013	25.765	-0.017	-0.017	0.000	0.000	0.000	0.000
108	A	128	TYR	0	-0.004	-0.014	29.258	-0.026	-0.026	0.000	0.000	0.000	0.000
109	A	129	GLY	0	0.025	0.000	30.336	-0.147	-0.147	0.000	0.000	0.000	0.000
110	A	130	GLU	-1	-0.834	-0.908	29.264	10.351	10.351	0.000	0.000	0.000	0.000
111	A	131	LYS	1	0.789	0.908	24.993	-11.258	-11.258	0.000	0.000	0.000	0.000
112	A	132	ILE	0	0.014	0.017	30.314	-0.064	-0.064	0.000	0.000	0.000	0.000
113	A	133	VAL	0	-0.019	-0.011	33.757	-0.148	-0.148	0.000	0.000	0.000	0.000
114	A	134	LYS	1	0.850	0.921	26.934	-11.228	-11.228	0.000	0.000	0.000	0.000
115	A	135	VAL	0	0.014	0.007	31.414	-0.064	-0.064	0.000	0.000	0.000	0.000
116	A	136	GLN	0	0.013	0.007	34.016	-0.086	-0.086	0.000	0.000	0.000	0.000
117	A	137	GLU	-1	-0.924	-0.975	36.004	8.318	8.318	0.000	0.000	0.000	0.000
118	A	138	LEU	0	-0.079	-0.033	32.092	-0.101	-0.101	0.000	0.000	0.000	0.000
119	A	139	ALA	0	0.061	0.024	36.070	-0.078	-0.078	0.000	0.000	0.000	0.000
120	A	140	ILE	0	0.012	0.003	38.675	-0.165	-0.165	0.000	0.000	0.000	0.000
121	A	141	LYS	1	0.884	0.944	34.409	-8.920	-8.920	0.000	0.000	0.000	0.000
122	A	142	THR	0	-0.067	-0.049	36.520	-0.084	-0.084	0.000	0.000	0.000	0.000
123	A	143	GLY	0	0.015	0.036	39.850	-0.102	-0.102	0.000	0.000	0.000	0.000
124	A	144	ARG	1	0.904	0.966	39.050	-7.618	-7.618	0.000	0.000	0.000	0.000
125	A	145	PRO	0	0.077	0.041	41.414	0.028	0.028	0.000	0.000	0.000	0.000
126	A	146	LEU	0	-0.051	-0.015	37.175	0.272	0.272	0.000	0.000	0.000	0.000
127	A	147	ILE	0	0.037	0.020	37.719	-0.191	-0.191	0.000	0.000	0.000	0.000
128	A	148	GLY	0	0.003	-0.011	37.186	0.292	0.292	0.000	0.000	0.000	0.000
129	A	149	ILE	0	0.003	0.004	35.215	-0.181	-0.181	0.000	0.000	0.000	0.000
130	A	150	ASN	0	-0.022	-0.040	36.387	0.199	0.199	0.000	0.000	0.000	0.000
131	A	151	ASP	-1	-0.818	-0.918	36.105	7.816	7.816	0.000	0.000	0.000	0.000
132	A	152	GLY	0	0.047	0.016	36.008	0.275	0.275	0.000	0.000	0.000	0.000
133	A	153	ALA	0	0.002	0.014	37.432	-0.263	-0.263	0.000	0.000	0.000	0.000
134	A	154	GLY	0	0.023	0.007	38.874	0.049	0.049	0.000	0.000	0.000	0.000
135	A	155	ALA	0	-0.023	-0.007	37.902	0.215	0.215	0.000	0.000	0.000	0.000
136	A	156	ARG	1	0.761	0.862	28.855	-9.888	-9.888	0.000	0.000	0.000	0.000
137	A	157	ILE	0	0.028	0.013	36.191	0.043	0.043	0.000	0.000	0.000	0.000
138	A	158	GLN	0	0.007	-0.004	34.229	-0.072	-0.072	0.000	0.000	0.000	0.000
139	A	159	GLU	-1	-0.815	-0.911	31.239	9.743	9.743	0.000	0.000	0.000	0.000
140	A	160	GLY	0	-0.004	0.010	34.913	0.000	0.000	0.000	0.000	0.000	0.000
141	A	161	VAL	0	0.005	-0.018	38.489	0.048	0.048	0.000	0.000	0.000	0.000
142	A	162	VAL	0	0.027	0.027	34.489	-0.146	-0.146	0.000	0.000	0.000	0.000
143	A	163	SER	0	0.042	0.019	36.467	0.107	0.107	0.000	0.000	0.000	0.000
144	A	164	LEU	0	0.006	0.002	37.398	-0.070	-0.070	0.000	0.000	0.000	0.000
145	A	165	GLY	0	0.006	0.013	39.822	-0.132	-0.132	0.000	0.000	0.000	0.000
146	A	166	LEU	0	-0.016	-0.016	34.514	-0.104	-0.104	0.000	0.000	0.000	0.000
147	A	167	TYR	0	0.012	0.007	37.993	-0.110	-0.110	0.000	0.000	0.000	0.000
148	A	168	SER	0	0.001	0.007	40.567	-0.166	-0.166	0.000	0.000	0.000	0.000
149	A	169	ARG	1	0.892	0.950	34.963	-8.697	-8.697	0.000	0.000	0.000	0.000
150	A	170	ILE	0	0.038	0.041	36.275	-0.045	-0.045	0.000	0.000	0.000	0.000
151	A	171	PHE	0	0.034	0.017	40.343	-0.096	-0.096	0.000	0.000	0.000	0.000
152	A	172	ARG	1	0.948	0.963	43.812	-7.074	-7.074	0.000	0.000	0.000	0.000
153	A	173	ASN	0	-0.010	-0.007	39.059	-0.224	-0.224	0.000	0.000	0.000	0.000
154	A	174	ASN	0	0.024	0.022	42.249	0.000	0.000	0.000	0.000	0.000	0.000
155	A	175	ILE	0	-0.027	-0.014	44.560	-0.129	-0.129	0.000	0.000	0.000	0.000
156	A	176	LEU	0	-0.079	-0.049	44.391	-0.118	-0.118	0.000	0.000	0.000	0.000
157	A	177	ALA	0	0.028	0.017	43.726	-0.061	-0.061	0.000	0.000	0.000	0.000
158	A	178	SER	0	-0.040	-0.002	45.886	-0.091	-0.091	0.000	0.000	0.000	0.000
159	A	179	GLY	0	0.048	0.014	48.943	-0.083	-0.083	0.000	0.000	0.000	0.000
160	A	180	VAL	0	-0.062	-0.017	46.654	-0.058	-0.058	0.000	0.000	0.000	0.000
161	A	181	ILE	0	-0.021	-0.016	41.919	0.010	0.010	0.000	0.000	0.000	0.000
162	A	182	PRO	0	0.023	0.028	45.277	-0.007	-0.007	0.000	0.000	0.000	0.000
163	A	183	GLN	0	-0.014	-0.009	43.341	0.375	0.375	0.000	0.000	0.000	0.000
164	A	184	ILE	0	0.034	0.010	42.862	-0.171	-0.171	0.000	0.000	0.000	0.000
165	A	185	SER	0	0.002	-0.027	41.913	0.272	0.272	0.000	0.000	0.000	0.000
166	A	186	LEU	0	0.024	0.016	39.579	-0.149	-0.149	0.000	0.000	0.000	0.000
167	A	187	ILE	0	-0.045	-0.026	40.771	0.175	0.175	0.000	0.000	0.000	0.000
168	A	188	MET	0	-0.029	-0.023	38.680	-0.049	-0.049	0.000	0.000	0.000	0.000
169	A	189	GLY	0	0.085	0.055	39.639	0.093	0.093	0.000	0.000	0.000	0.000
170	A	190	ALA	0	-0.037	-0.008	40.646	-0.155	-0.155	0.000	0.000	0.000	0.000
171	A	191	ALA	0	-0.018	-0.004	40.820	0.172	0.172	0.000	0.000	0.000	0.000
172	A	192	ALA	0	-0.005	0.003	41.780	-0.189	-0.189	0.000	0.000	0.000	0.000
173	A	193	GLY	0	0.006	-0.005	42.279	0.185	0.185	0.000	0.000	0.000	0.000
174	A	194	GLY	0	-0.010	-0.033	43.894	-0.063	-0.063	0.000	0.000	0.000	0.000
175	A	195	HIS	0	-0.024	-0.024	39.548	-0.050	-0.050	0.000	0.000	0.000	0.000
176	A	196	VAL	0	0.050	0.039	42.393	0.038	0.038	0.000	0.000	0.000	0.000
177	A	197	TYR	0	-0.027	-0.029	44.948	-0.097	-0.097	0.000	0.000	0.000	0.000
178	A	198	SER	0	-0.078	-0.042	42.021	-0.020	-0.020	0.000	0.000	0.000	0.000
179	A	199	PRO	0	0.055	0.026	42.618	-0.055	-0.055	0.000	0.000	0.000	0.000
180	A	200	ALA	0	-0.020	0.024	45.275	-0.088	-0.088	0.000	0.000	0.000	0.000
181	A	201	LEU	0	-0.083	-0.044	46.386	-0.117	-0.117	0.000	0.000	0.000	0.000
182	A	202	THR	0	-0.099	-0.013	43.496	0.005	0.005	0.000	0.000	0.000	0.000
183	A	203	ASP	-1	-0.839	-0.932	46.870	6.266	6.266	0.000	0.000	0.000	0.000
184	A	204	PHE	0	-0.020	-0.019	47.590	-0.157	-0.157	0.000	0.000	0.000	0.000
185	A	205	VAL	0	-0.001	0.009	46.500	0.177	0.177	0.000	0.000	0.000	0.000
186	A	206	ILE	0	-0.018	-0.002	44.840	-0.154	-0.154	0.000	0.000	0.000	0.000
187	A	207	MET	0	-0.032	-0.002	44.955	0.108	0.108	0.000	0.000	0.000	0.000
188	A	208	VAL	0	0.008	0.022	42.469	-0.056	-0.056	0.000	0.000	0.000	0.000
189	A	209	ASP	-1	-0.859	-0.936	45.809	5.894	5.894	0.000	0.000	0.000	0.000
190	A	210	GLN	0	-0.067	-0.025	47.417	0.107	0.107	0.000	0.000	0.000	0.000
191	A	211	THR	0	-0.034	-0.015	42.113	0.072	0.072	0.000	0.000	0.000	0.000
192	A	212	SER	0	-0.063	-0.026	42.791	0.187	0.187	0.000	0.000	0.000	0.000
193	A	213	GLN	0	-0.038	-0.045	44.435	-0.043	-0.043	0.000	0.000	0.000	0.000
194	A	214	MET	0	-0.021	0.004	44.866	0.200	0.200	0.000	0.000	0.000	0.000
195	A	215	PHE	0	0.036	0.020	45.597	-0.167	-0.167	0.000	0.000	0.000	0.000
196	A	216	ILE	0	0.019	0.020	46.871	0.140	0.140	0.000	0.000	0.000	0.000
197	A	217	THR	0	-0.040	-0.032	47.384	0.137	0.137	0.000	0.000	0.000	0.000
198	A	218	GLY	0	0.047	0.016	47.892	-0.055	-0.055	0.000	0.000	0.000	0.000
199	A	219	PRO	0	0.034	0.008	48.503	-0.063	-0.063	0.000	0.000	0.000	0.000
200	A	220	ASP	-1	-0.903	-0.939	47.657	6.202	6.202	0.000	0.000	0.000	0.000
201	A	221	VAL	0	-0.034	-0.028	49.003	-0.080	-0.080	0.000	0.000	0.000	0.000
202	A	222	ILE	0	0.053	0.028	51.686	-0.079	-0.079	0.000	0.000	0.000	0.000
203	A	223	LYS	1	0.944	1.020	54.196	-5.558	-5.558	0.000	0.000	0.000	0.000
204	A	224	THR	0	-0.108	-0.049	53.013	-0.112	-0.112	0.000	0.000	0.000	0.000
205	A	225	VAL	0	-0.030	-0.013	54.851	-0.073	-0.073	0.000	0.000	0.000	0.000
206	A	226	THR	0	-0.036	-0.046	57.440	-0.100	-0.100	0.000	0.000	0.000	0.000
207	A	227	GLY	0	-0.030	-0.010	58.901	-0.101	-0.101	0.000	0.000	0.000	0.000
208	A	228	GLU	-1	-0.982	-0.992	58.496	5.171	5.171	0.000	0.000	0.000	0.000
209	A	229	GLU	-1	-0.967	-0.994	56.696	5.309	5.309	0.000	0.000	0.000	0.000
210	A	230	VAL	0	0.011	0.016	53.619	-0.056	-0.056	0.000	0.000	0.000	0.000
211	A	231	THR	0	0.015	-0.004	51.471	0.141	0.141	0.000	0.000	0.000	0.000
212	A	232	MET	0	-0.003	-0.023	44.332	0.001	0.001	0.000	0.000	0.000	0.000
213	A	233	GLU	-1	-0.812	-0.900	49.570	6.070	6.070	0.000	0.000	0.000	0.000
214	A	234	GLU	-1	-0.897	-0.946	50.759	5.369	5.369	0.000	0.000	0.000	0.000
215	A	235	LEU	0	-0.065	-0.026	50.285	-0.051	-0.051	0.000	0.000	0.000	0.000
216	A	236	GLY	0	-0.003	-0.018	49.963	-0.043	-0.043	0.000	0.000	0.000	0.000
217	A	237	GLY	0	0.096	0.067	49.300	0.137	0.137	0.000	0.000	0.000	0.000
218	A	238	ALA	0	0.025	0.008	49.045	-0.072	-0.072	0.000	0.000	0.000	0.000
219	A	239	HIS	0	0.079	0.029	50.743	-0.052	-0.052	0.000	0.000	0.000	0.000
220	A	240	THR	0	-0.089	-0.041	53.344	-0.142	-0.142	0.000	0.000	0.000	0.000
221	A	241	HIS	0	0.032	0.009	49.889	-0.166	-0.166	0.000	0.000	0.000	0.000
222	A	242	MET	0	-0.045	0.040	53.316	-0.051	-0.051	0.000	0.000	0.000	0.000
223	A	243	ALA	0	0.008	0.001	55.094	-0.075	-0.075	0.000	0.000	0.000	0.000
224	A	244	LYS	1	0.894	0.940	57.553	-5.290	-5.290	0.000	0.000	0.000	0.000
225	A	245	SER	0	-0.056	-0.061	53.967	-0.072	-0.072	0.000	0.000	0.000	0.000
226	A	246	GLY	0	0.016	0.013	56.957	-0.007	-0.007	0.000	0.000	0.000	0.000
227	A	247	THR	0	-0.067	-0.036	50.575	0.031	0.031	0.000	0.000	0.000	0.000
228	A	248	ALA	0	-0.012	-0.006	50.564	0.118	0.118	0.000	0.000	0.000	0.000
229	A	249	HIS	0	0.034	0.003	50.676	-0.055	-0.055	0.000	0.000	0.000	0.000
230	A	250	TYR	0	-0.004	-0.036	48.141	-0.141	-0.141	0.000	0.000	0.000	0.000
231	A	251	ALA	0	-0.022	0.000	49.522	0.101	0.101	0.000	0.000	0.000	0.000
232	A	252	ALA	0	0.038	0.015	46.211	-0.071	-0.071	0.000	0.000	0.000	0.000
233	A	253	SER	0	-0.022	-0.021	48.202	0.030	0.030	0.000	0.000	0.000	0.000
234	A	254	GLY	0	0.018	-0.006	44.757	0.016	0.016	0.000	0.000	0.000	0.000
235	A	255	GLU	-1	-0.774	-0.918	37.893	7.772	7.772	0.000	0.000	0.000	0.000
236	A	256	GLN	0	0.026	-0.005	37.436	-0.001	-0.001	0.000	0.000	0.000	0.000
237	A	257	ASP	-1	-0.724	-0.815	41.946	6.220	6.220	0.000	0.000	0.000	0.000
238	A	258	ALA	0	0.020	0.007	42.733	-0.074	-0.074	0.000	0.000	0.000	0.000
239	A	259	PHE	0	-0.033	-0.037	37.283	0.042	0.042	0.000	0.000	0.000	0.000
240	A	260	ASP	-1	-0.835	-0.915	42.064	6.802	6.802	0.000	0.000	0.000	0.000
241	A	261	TYR	0	-0.002	-0.003	44.901	-0.054	-0.054	0.000	0.000	0.000	0.000
242	A	262	VAL	0	-0.034	-0.032	41.860	-0.045	-0.045	0.000	0.000	0.000	0.000
243	A	263	ARG	1	0.873	0.930	39.175	-7.328	-7.328	0.000	0.000	0.000	0.000
244	A	264	GLU	-1	-0.870	-0.927	44.408	6.106	6.106	0.000	0.000	0.000	0.000
245	A	265	LEU	0	-0.030	0.009	47.229	-0.098	-0.098	0.000	0.000	0.000	0.000
246	A	266	LEU	0	-0.018	-0.028	42.184	-0.052	-0.052	0.000	0.000	0.000	0.000
247	A	267	SER	0	-0.051	-0.035	46.520	-0.047	-0.047	0.000	0.000	0.000	0.000
248	A	268	TYR	0	0.027	0.010	48.371	-0.134	-0.134	0.000	0.000	0.000	0.000
249	A	269	LEU	0	-0.008	0.006	47.909	-0.097	-0.097	0.000	0.000	0.000	0.000
250	A	270	PRO	0	0.001	0.040	48.590	0.128	0.128	0.000	0.000	0.000	0.000
251	A	271	PRO	0	-0.044	-0.036	44.104	0.071	0.071	0.000	0.000	0.000	0.000
252	A	272	ASN	0	-0.046	-0.047	45.099	-0.004	-0.004	0.000	0.000	0.000	0.000
253	A	273	ASN	0	0.059	0.030	47.676	0.006	0.006	0.000	0.000	0.000	0.000
254	A	274	SER	0	-0.082	-0.007	49.338	-0.104	-0.104	0.000	0.000	0.000	0.000
255	A	275	THR	0	-0.038	-0.040	48.683	0.032	0.032	0.000	0.000	0.000	0.000
256	A	276	ASP	-1	-0.887	-0.937	51.296	5.648	5.648	0.000	0.000	0.000	0.000
257	A	277	ALA	0	0.005	0.003	51.850	0.127	0.127	0.000	0.000	0.000	0.000
258	A	278	PRO	0	-0.049	-0.011	49.345	-0.073	-0.073	0.000	0.000	0.000	0.000
259	A	279	ARG	1	0.948	0.964	52.064	-5.423	-5.423	0.000	0.000	0.000	0.000
260	A	280	TYR	0	-0.014	-0.006	50.911	0.125	0.125	0.000	0.000	0.000	0.000
261	A	281	GLN	0	-0.076	-0.058	55.561	-0.103	-0.103	0.000	0.000	0.000	0.000
262	A	282	ALA	0	0.011	0.020	58.235	-0.015	-0.015	0.000	0.000	0.000	0.000
263	A	283	ALA	0	0.031	0.028	61.826	0.011	0.011	0.000	0.000	0.000	0.000
264	A	284	ALA	0	-0.054	-0.032	64.682	-0.013	-0.013	0.000	0.000	0.000	0.000
265	A	285	PRO	0	-0.021	-0.021	67.621	-0.030	-0.030	0.000	0.000	0.000	0.000
266	A	286	THR	0	0.010	0.011	71.150	0.020	0.020	0.000	0.000	0.000	0.000
267	A	287	GLY	0	-0.039	-0.016	73.870	-0.056	-0.056	0.000	0.000	0.000	0.000
268	A	288	PRO	0	0.022	0.008	76.228	0.046	0.046	0.000	0.000	0.000	0.000
269	A	289	ILE	0	-0.012	0.005	74.514	0.032	0.032	0.000	0.000	0.000	0.000
270	A	290	GLU	-1	-0.900	-0.966	76.553	3.941	3.941	0.000	0.000	0.000	0.000
271	A	291	GLU	-1	-0.967	-0.989	78.122	3.866	3.866	0.000	0.000	0.000	0.000
272	A	292	ASN	0	-0.127	-0.060	72.919	0.092	0.092	0.000	0.000	0.000	0.000
273	A	293	LEU	0	-0.046	0.000	73.246	0.058	0.058	0.000	0.000	0.000	0.000
274	A	294	THR	0	0.006	-0.001	69.721	-0.027	-0.027	0.000	0.000	0.000	0.000
275	A	295	ASP	-1	-0.870	-0.952	72.845	4.153	4.153	0.000	0.000	0.000	0.000
276	A	296	GLU	-1	-0.885	-0.940	66.798	4.612	4.612	0.000	0.000	0.000	0.000
277	A	297	ASP	-1	-0.789	-0.863	70.960	4.419	4.419	0.000	0.000	0.000	0.000
278	A	298	LEU	0	-0.014	-0.037	73.007	-0.045	-0.045	0.000	0.000	0.000	0.000
279	A	299	GLU	-1	-0.855	-0.906	72.052	4.276	4.276	0.000	0.000	0.000	0.000
280	A	300	LEU	0	-0.033	-0.022	71.171	-0.020	-0.020	0.000	0.000	0.000	0.000
281	A	301	ASP	-1	-0.874	-0.937	75.274	3.959	3.959	0.000	0.000	0.000	0.000
282	A	302	THR	0	-0.093	-0.045	78.585	-0.045	-0.045	0.000	0.000	0.000	0.000
283	A	303	LEU	0	-0.002	0.020	72.252	-0.010	-0.010	0.000	0.000	0.000	0.000
284	A	304	ILE	0	-0.083	-0.035	75.937	0.014	0.014	0.000	0.000	0.000	0.000
285	A	305	PRO	0	-0.022	-0.015	77.758	-0.046	-0.046	0.000	0.000	0.000	0.000
286	A	306	ASP	-1	-0.853	-0.920	80.931	3.670	3.670	0.000	0.000	0.000	0.000
287	A	307	SER	0	-0.074	-0.038	84.105	-0.021	-0.021	0.000	0.000	0.000	0.000
288	A	308	PRO	0	0.080	0.027	82.557	0.051	0.051	0.000	0.000	0.000	0.000
289	A	309	ASN	0	-0.073	-0.050	81.059	0.065	0.065	0.000	0.000	0.000	0.000
290	A	310	GLN	0	-0.006	0.023	79.135	-0.010	-0.010	0.000	0.000	0.000	0.000
291	A	311	PRO	0	-0.015	0.003	74.807	0.008	0.008	0.000	0.000	0.000	0.000
292	A	312	TYR	0	0.014	-0.041	72.641	-0.027	-0.027	0.000	0.000	0.000	0.000
293	A	313	ASP	-1	-0.739	-0.858	67.284	4.672	4.672	0.000	0.000	0.000	0.000
294	A	314	MET	0	0.016	-0.002	67.938	-0.014	-0.014	0.000	0.000	0.000	0.000
295	A	315	HIS	1	0.773	0.853	61.763	-4.863	-4.863	0.000	0.000	0.000	0.000
296	A	316	GLU	-1	-0.858	-0.905	66.153	4.556	4.556	0.000	0.000	0.000	0.000
297	A	317	VAL	0	0.016	0.014	68.861	-0.023	-0.023	0.000	0.000	0.000	0.000
298	A	318	ILE	0	-0.040	-0.033	62.762	0.013	0.013	0.000	0.000	0.000	0.000
299	A	319	THR	0	-0.003	-0.011	63.680	0.063	0.063	0.000	0.000	0.000	0.000
300	A	320	ARG	1	0.805	0.906	64.745	-4.417	-4.417	0.000	0.000	0.000	0.000
301	A	321	LEU	0	-0.123	-0.067	66.097	-0.036	-0.036	0.000	0.000	0.000	0.000
302	A	322	LEU	0	-0.089	-0.041	60.036	0.030	0.030	0.000	0.000	0.000	0.000
303	A	323	ASP	-1	-0.773	-0.883	59.559	5.080	5.080	0.000	0.000	0.000	0.000
304	A	324	ASP	-1	-0.911	-0.964	57.275	5.333	5.333	0.000	0.000	0.000	0.000
305	A	325	GLU	-1	-0.955	-0.956	54.453	5.536	5.536	0.000	0.000	0.000	0.000
306	A	326	PHE	0	-0.066	-0.040	57.686	-0.019	-0.019	0.000	0.000	0.000	0.000
307	A	327	LEU	0	0.006	0.008	50.707	0.033	0.033	0.000	0.000	0.000	0.000
308	A	328	GLU	-1	-0.854	-0.917	55.157	5.111	5.111	0.000	0.000	0.000	0.000
309	A	329	ILE	0	-0.017	0.000	52.351	0.118	0.118	0.000	0.000	0.000	0.000
310	A	330	GLN	0	-0.037	-0.051	54.717	-0.124	-0.124	0.000	0.000	0.000	0.000
311	A	331	ALA	0	0.034	0.035	56.409	-0.094	-0.094	0.000	0.000	0.000	0.000
312	A	332	GLY	0	-0.010	-0.019	57.387	-0.104	-0.104	0.000	0.000	0.000	0.000
313	A	333	TYR	0	-0.025	-0.002	58.034	-0.031	-0.031	0.000	0.000	0.000	0.000
314	A	334	ALA	0	-0.034	-0.008	60.011	-0.019	-0.019	0.000	0.000	0.000	0.000
315	A	335	GLN	0	0.053	0.013	61.832	-0.063	-0.063	0.000	0.000	0.000	0.000
316	A	336	ASN	0	-0.092	-0.052	64.552	0.028	0.028	0.000	0.000	0.000	0.000
317	A	337	ILE	0	-0.055	-0.023	63.373	-0.066	-0.066	0.000	0.000	0.000	0.000
318	A	338	VAL	0	0.016	0.003	61.946	0.065	0.065	0.000	0.000	0.000	0.000
319	A	339	VAL	0	-0.027	-0.012	58.444	-0.047	-0.047	0.000	0.000	0.000	0.000
320	A	340	GLY	0	0.079	0.029	56.946	0.052	0.052	0.000	0.000	0.000	0.000
321	A	341	PHE	0	-0.031	-0.006	52.892	-0.064	-0.064	0.000	0.000	0.000	0.000
322	A	342	GLY	0	0.119	0.064	56.790	0.000	0.000	0.000	0.000	0.000	0.000
323	A	343	ARG	1	0.858	0.935	51.432	-5.776	-5.776	0.000	0.000	0.000	0.000
324	A	344	ILE	0	0.043	0.040	59.034	-0.079	-0.079	0.000	0.000	0.000	0.000
325	A	345	ASP	-1	-0.902	-0.967	62.166	4.900	4.900	0.000	0.000	0.000	0.000
326	A	346	GLY	0	-0.025	-0.012	58.286	0.032	0.032	0.000	0.000	0.000	0.000
327	A	347	ARG	1	0.781	0.868	57.215	-4.937	-4.937	0.000	0.000	0.000	0.000
328	A	348	PRO	0	0.036	0.022	54.365	-0.080	-0.080	0.000	0.000	0.000	0.000
329	A	349	VAL	0	-0.021	-0.007	57.091	-0.049	-0.049	0.000	0.000	0.000	0.000
330	A	350	GLY	0	0.035	-0.005	58.534	0.080	0.080	0.000	0.000	0.000	0.000
331	A	351	ILE	0	-0.036	-0.016	59.613	-0.100	-0.100	0.000	0.000	0.000	0.000
332	A	352	VAL	0	-0.015	-0.018	61.754	0.054	0.054	0.000	0.000	0.000	0.000
333	A	353	ALA	0	0.034	0.020	64.329	-0.087	-0.087	0.000	0.000	0.000	0.000
334	A	354	ASN	0	0.017	0.003	66.695	0.013	0.013	0.000	0.000	0.000	0.000
335	A	355	GLN	0	0.036	0.011	66.337	-0.084	-0.084	0.000	0.000	0.000	0.000
336	A	356	PRO	0	-0.010	-0.013	69.298	-0.013	-0.013	0.000	0.000	0.000	0.000
337	A	357	THR	0	-0.021	-0.004	68.594	-0.083	-0.083	0.000	0.000	0.000	0.000
338	A	358	HIS	0	0.024	0.014	67.730	-0.021	-0.021	0.000	0.000	0.000	0.000
339	A	359	PHE	0	-0.011	-0.015	68.851	-0.007	-0.007	0.000	0.000	0.000	0.000
340	A	360	ALA	0	0.006	0.003	73.108	-0.034	-0.034	0.000	0.000	0.000	0.000
341	A	361	GLY	0	0.041	0.030	71.421	-0.036	-0.036	0.000	0.000	0.000	0.000
342	A	362	CYS	0	-0.110	-0.046	72.108	-0.002	-0.002	0.000	0.000	0.000	0.000
343	A	363	LEU	0	0.059	0.039	68.574	0.068	0.068	0.000	0.000	0.000	0.000
344	A	364	ASP	-1	-0.801	-0.913	67.364	4.598	4.598	0.000	0.000	0.000	0.000
345	A	365	ILE	0	-0.039	-0.010	64.877	0.049	0.049	0.000	0.000	0.000	0.000
346	A	366	ASN	0	0.017	0.006	62.831	0.054	0.054	0.000	0.000	0.000	0.000
347	A	367	ALA	0	0.042	0.030	62.739	0.086	0.086	0.000	0.000	0.000	0.000
348	A	368	SER	0	-0.050	-0.038	64.194	0.014	0.014	0.000	0.000	0.000	0.000
349	A	369	GLU	-1	-0.800	-0.866	60.660	5.105	5.105	0.000	0.000	0.000	0.000
350	A	370	LYS	1	0.859	0.951	59.252	-5.033	-5.033	0.000	0.000	0.000	0.000
351	A	371	ALA	0	0.035	0.016	59.493	0.071	0.071	0.000	0.000	0.000	0.000
352	A	372	ALA	0	-0.033	-0.020	61.437	0.032	0.032	0.000	0.000	0.000	0.000
353	A	373	ARG	1	0.905	0.945	50.952	-5.901	-5.901	0.000	0.000	0.000	0.000
354	A	374	PHE	0	0.032	0.052	56.074	0.088	0.088	0.000	0.000	0.000	0.000
355	A	375	VAL	0	0.044	0.022	57.707	0.046	0.046	0.000	0.000	0.000	0.000
356	A	376	ARG	1	0.840	0.905	57.199	-5.385	-5.385	0.000	0.000	0.000	0.000
357	A	377	THR	0	-0.013	-0.005	52.434	0.088	0.088	0.000	0.000	0.000	0.000
358	A	378	CYS	0	-0.007	-0.008	54.614	0.068	0.068	0.000	0.000	0.000	0.000
359	A	379	ASP	-1	-0.822	-0.911	56.605	5.298	5.298	0.000	0.000	0.000	0.000
360	A	380	CYS	0	-0.071	-0.024	52.909	0.044	0.044	0.000	0.000	0.000	0.000
361	A	381	PHE	0	-0.051	-0.026	48.970	0.084	0.084	0.000	0.000	0.000	0.000
362	A	382	ASN	0	-0.054	-0.038	53.267	-0.056	-0.056	0.000	0.000	0.000	0.000
363	A	383	ILE	0	-0.023	-0.015	53.304	-0.035	-0.035	0.000	0.000	0.000	0.000
364	A	384	PRO	0	-0.005	-0.009	57.493	-0.062	-0.062	0.000	0.000	0.000	0.000
365	A	385	ILE	0	-0.019	0.008	60.917	0.027	0.027	0.000	0.000	0.000	0.000
366	A	386	VAL	0	0.019	0.006	63.100	-0.083	-0.083	0.000	0.000	0.000	0.000
367	A	387	MET	0	-0.058	-0.017	65.393	0.005	0.005	0.000	0.000	0.000	0.000
368	A	388	LEU	0	0.021	0.007	66.996	-0.062	-0.062	0.000	0.000	0.000	0.000
369	A	389	VAL	0	-0.004	-0.012	69.805	0.021	0.021	0.000	0.000	0.000	0.000
370	A	390	ASP	-1	-0.734	-0.847	72.527	4.066	4.066	0.000	0.000	0.000	0.000
371	A	391	VAL	0	-0.016	0.003	72.939	0.021	0.021	0.000	0.000	0.000	0.000
372	A	392	PRO	0	-0.034	-0.029	74.940	-0.060	-0.060	0.000	0.000	0.000	0.000
373	A	393	GLY	0	0.019	-0.001	76.136	-0.062	-0.062	0.000	0.000	0.000	0.000
374	A	394	PHE	0	-0.015	-0.010	71.184	0.056	0.056	0.000	0.000	0.000	0.000
375	A	395	LEU	0	0.007	0.010	71.428	-0.067	-0.067	0.000	0.000	0.000	0.000
376	A	396	PRO	0	0.001	-0.003	74.618	0.015	0.015	0.000	0.000	0.000	0.000
377	A	397	GLY	0	0.037	0.005	75.917	0.010	0.010	0.000	0.000	0.000	0.000
378	A	398	THR	0	0.004	-0.005	75.887	0.017	0.017	0.000	0.000	0.000	0.000
379	A	399	ASP	-1	-0.852	-0.932	71.292	4.363	4.363	0.000	0.000	0.000	0.000
380	A	400	GLN	0	0.006	0.015	69.130	0.085	0.085	0.000	0.000	0.000	0.000
381	A	401	GLU	-1	-0.904	-0.968	71.591	4.227	4.227	0.000	0.000	0.000	0.000
382	A	402	TYR	0	-0.066	-0.031	72.294	0.013	0.013	0.000	0.000	0.000	0.000
383	A	403	ASN	0	0.023	0.019	67.302	0.064	0.064	0.000	0.000	0.000	0.000
384	A	404	GLY	0	-0.054	-0.027	67.376	0.095	0.095	0.000	0.000	0.000	0.000
385	A	405	ILE	0	0.072	0.032	68.790	0.055	0.055	0.000	0.000	0.000	0.000
386	A	406	ILE	0	0.019	0.022	70.516	0.033	0.033	0.000	0.000	0.000	0.000
387	A	407	ARG	1	0.935	0.958	63.984	-4.772	-4.772	0.000	0.000	0.000	0.000
388	A	408	ARG	1	0.747	0.824	62.185	-4.866	-4.866	0.000	0.000	0.000	0.000
389	A	409	GLY	0	0.100	0.043	66.023	0.056	0.056	0.000	0.000	0.000	0.000
390	A	410	ALA	0	-0.037	-0.015	68.505	0.008	0.008	0.000	0.000	0.000	0.000
391	A	411	LYS	1	0.809	0.910	61.394	-5.045	-5.045	0.000	0.000	0.000	0.000
392	A	412	LEU	0	0.061	0.034	64.468	0.059	0.059	0.000	0.000	0.000	0.000
393	A	413	LEU	0	0.003	0.015	65.936	-0.002	-0.002	0.000	0.000	0.000	0.000
394	A	414	TYR	0	-0.037	-0.021	62.269	-0.015	-0.015	0.000	0.000	0.000	0.000
395	A	415	ALA	0	-0.038	-0.023	62.150	0.026	0.026	0.000	0.000	0.000	0.000
396	A	416	TYR	0	0.068	0.019	63.473	0.021	0.021	0.000	0.000	0.000	0.000
397	A	417	GLY	0	-0.014	-0.002	65.922	-0.013	-0.013	0.000	0.000	0.000	0.000
398	A	418	GLU	-1	-0.933	-0.964	60.813	5.238	5.238	0.000	0.000	0.000	0.000
399	A	419	ALA	0	0.033	0.041	62.231	0.047	0.047	0.000	0.000	0.000	0.000
400	A	420	THR	0	-0.082	-0.052	61.462	-0.096	-0.096	0.000	0.000	0.000	0.000
401	A	421	VAL	0	0.014	0.033	58.896	-0.041	-0.041	0.000	0.000	0.000	0.000
402	A	422	PRO	0	-0.023	-0.033	61.808	-0.090	-0.090	0.000	0.000	0.000	0.000
403	A	423	LYS	1	0.834	0.939	64.192	-4.696	-4.696	0.000	0.000	0.000	0.000
404	A	424	ILE	0	0.002	-0.003	66.606	-0.075	-0.075	0.000	0.000	0.000	0.000
405	A	425	THR	0	0.008	-0.003	68.502	0.071	0.071	0.000	0.000	0.000	0.000
406	A	426	VAL	0	0.004	0.017	71.072	-0.063	-0.063	0.000	0.000	0.000	0.000
407	A	427	ILE	0	-0.014	-0.008	72.784	0.032	0.032	0.000	0.000	0.000	0.000
408	A	428	THR	0	0.027	0.009	73.071	-0.044	-0.044	0.000	0.000	0.000	0.000
409	A	429	ARG	1	0.853	0.927	76.019	-4.089	-4.089	0.000	0.000	0.000	0.000
410	A	430	LYS	1	0.871	0.963	77.902	-3.934	-3.934	0.000	0.000	0.000	0.000
411	A	431	ALA	0	0.071	0.030	76.963	0.067	0.067	0.000	0.000	0.000	0.000
412	A	432	TYR	0	-0.023	-0.008	78.231	-0.059	-0.059	0.000	0.000	0.000	0.000
413	A	433	GLY	0	0.021	0.010	78.671	0.044	0.044	0.000	0.000	0.000	0.000
414	A	434	GLY	0	-0.004	-0.018	77.209	0.027	0.027	0.000	0.000	0.000	0.000
415	A	435	ALA	0	0.032	0.018	74.263	0.056	0.056	0.000	0.000	0.000	0.000
416	A	436	TYR	0	0.030	0.011	74.151	0.061	0.061	0.000	0.000	0.000	0.000
417	A	437	CYS	0	-0.066	-0.027	75.159	0.014	0.014	0.000	0.000	0.000	0.000
418	A	438	VAL	0	0.010	-0.009	69.574	0.043	0.043	0.000	0.000	0.000	0.000
419	A	439	MET	0	-0.041	0.008	68.144	0.093	0.093	0.000	0.000	0.000	0.000
420	A	440	GLY	0	0.075	0.027	70.571	-0.028	-0.028	0.000	0.000	0.000	0.000
421	A	441	SER	0	-0.029	-0.020	71.146	-0.045	-0.045	0.000	0.000	0.000	0.000
422	A	442	LYS	1	0.908	0.956	73.611	-4.190	-4.190	0.000	0.000	0.000	0.000
423	A	443	ASP	-1	-0.951	-0.979	74.729	4.083	4.083	0.000	0.000	0.000	0.000
424	A	444	MET	0	-0.086	-0.031	70.099	0.002	0.002	0.000	0.000	0.000	0.000
425	A	445	GLY	0	-0.006	0.001	70.720	0.073	0.073	0.000	0.000	0.000	0.000
426	A	446	CYS	0	-0.049	0.006	70.089	0.081	0.081	0.000	0.000	0.000	0.000
427	A	447	ASP	-1	-0.783	-0.864	67.829	4.606	4.606	0.000	0.000	0.000	0.000
428	A	448	VAL	0	-0.042	-0.033	71.166	-0.076	-0.076	0.000	0.000	0.000	0.000
429	A	449	ASN	0	0.004	-0.002	72.326	0.042	0.042	0.000	0.000	0.000	0.000
430	A	450	LEU	0	0.028	0.011	72.682	-0.055	-0.055	0.000	0.000	0.000	0.000
431	A	451	ALA	0	0.003	-0.001	76.121	0.019	0.019	0.000	0.000	0.000	0.000
432	A	452	TRP	0	0.053	0.031	73.301	-0.030	-0.030	0.000	0.000	0.000	0.000
433	A	453	PRO	0	0.014	-0.010	79.314	-0.028	-0.028	0.000	0.000	0.000	0.000
434	A	454	THR	0	0.015	-0.002	79.552	-0.044	-0.044	0.000	0.000	0.000	0.000
435	A	455	ALA	0	-0.062	-0.014	79.839	0.007	0.007	0.000	0.000	0.000	0.000
436	A	456	GLN	0	-0.026	-0.034	80.888	-0.026	-0.026	0.000	0.000	0.000	0.000
437	A	457	ILE	0	-0.022	0.002	80.197	0.041	0.041	0.000	0.000	0.000	0.000
438	A	458	ALA	0	0.018	0.015	82.399	-0.053	-0.053	0.000	0.000	0.000	0.000
439	A	459	VAL	0	0.007	-0.009	82.840	0.049	0.049	0.000	0.000	0.000	0.000
440	A	460	MET	0	-0.032	-0.018	83.422	0.026	0.026	0.000	0.000	0.000	0.000
441	A	461	GLY	0	0.076	0.053	84.785	-0.024	-0.024	0.000	0.000	0.000	0.000
442	A	462	ALA	0	0.109	0.043	86.105	-0.027	-0.027	0.000	0.000	0.000	0.000
443	A	463	SER	0	-0.035	-0.019	88.295	-0.031	-0.031	0.000	0.000	0.000	0.000
444	A	464	GLY	0	0.028	0.004	88.346	-0.038	-0.038	0.000	0.000	0.000	0.000
445	A	465	ALA	0	0.019	0.007	89.291	-0.025	-0.025	0.000	0.000	0.000	0.000
446	A	466	VAL	0	-0.029	-0.007	90.737	-0.034	-0.034	0.000	0.000	0.000	0.000
447	A	467	GLY	0	-0.049	-0.018	93.363	-0.039	-0.039	0.000	0.000	0.000	0.000
448	A	468	PHE	0	-0.024	-0.019	89.486	-0.034	-0.034	0.000	0.000	0.000	0.000
449	A	469	VAL	0	0.007	-0.006	93.493	-0.034	-0.034	0.000	0.000	0.000	0.000
450	A	470	TYR	0	-0.020	-0.003	95.692	-0.026	-0.026	0.000	0.000	0.000	0.000
451	A	471	ARG	1	0.916	0.971	97.298	-3.263	-3.263	0.000	0.000	0.000	0.000
452	A	472	GLN	0	-0.030	-0.010	99.266	-0.009	-0.009	0.000	0.000	0.000	0.000
453	A	473	GLN	0	0.025	0.021	101.955	-0.021	-0.021	0.000	0.000	0.000	0.000
454	A	484	ILE	0	0.015	-0.005	102.750	-0.002	-0.002	0.000	0.000	0.000	0.000
455	A	485	ASP	-1	-0.824	-0.923	98.904	3.223	3.223	0.000	0.000	0.000	0.000
456	A	486	LYS	1	0.934	0.954	99.305	-3.043	-3.043	0.000	0.000	0.000	0.000
457	A	487	LEU	0	-0.014	0.009	101.321	0.002	0.002	0.000	0.000	0.000	0.000
458	A	488	ARG	1	0.977	0.987	93.209	-3.341	-3.341	0.000	0.000	0.000	0.000
459	A	489	LEU	0	-0.004	-0.003	94.858	0.027	0.027	0.000	0.000	0.000	0.000
460	A	490	ARG	1	0.916	0.962	96.784	-3.094	-3.094	0.000	0.000	0.000	0.000
461	A	491	LEU	0	0.002	-0.015	97.695	0.004	0.004	0.000	0.000	0.000	0.000
462	A	492	GLN	0	-0.024	-0.026	91.461	0.012	0.012	0.000	0.000	0.000	0.000
463	A	493	GLN	0	0.032	0.012	93.210	0.004	0.004	0.000	0.000	0.000	0.000
464	A	494	GLU	-1	-0.842	-0.894	94.664	3.174	3.174	0.000	0.000	0.000	0.000
465	A	495	TYR	0	-0.010	-0.016	89.258	0.026	0.026	0.000	0.000	0.000	0.000
466	A	496	GLU	-1	-0.966	-1.002	88.304	3.596	3.596	0.000	0.000	0.000	0.000
467	A	497	ASP	-1	-0.906	-0.950	90.599	3.428	3.428	0.000	0.000	0.000	0.000
468	A	498	THR	0	-0.099	-0.031	93.081	-0.014	-0.014	0.000	0.000	0.000	0.000
469	A	499	LEU	0	-0.064	-0.055	89.993	0.008	0.008	0.000	0.000	0.000	0.000
470	A	500	VAL	0	-0.075	-0.009	85.556	0.049	0.049	0.000	0.000	0.000	0.000
471	A	501	ASN	0	0.022	0.014	85.698	0.031	0.031	0.000	0.000	0.000	0.000
472	A	502	PRO	0	0.077	0.027	82.680	0.021	0.021	0.000	0.000	0.000	0.000
473	A	503	TYR	0	0.017	0.010	84.071	0.025	0.025	0.000	0.000	0.000	0.000
474	A	504	VAL	0	0.076	0.052	87.002	-0.002	-0.002	0.000	0.000	0.000	0.000
475	A	505	ALA	0	-0.002	-0.016	81.982	0.008	0.008	0.000	0.000	0.000	0.000
476	A	506	ALA	0	-0.014	-0.020	83.237	0.021	0.021	0.000	0.000	0.000	0.000
477	A	507	GLU	-1	-0.954	-0.968	84.243	3.533	3.533	0.000	0.000	0.000	0.000
478	A	508	ARG	1	0.834	0.931	84.342	-3.677	-3.677	0.000	0.000	0.000	0.000
479	A	509	GLY	0	0.004	0.012	82.735	0.024	0.024	0.000	0.000	0.000	0.000
480	A	510	TYR	0	-0.060	-0.044	79.722	0.035	0.035	0.000	0.000	0.000	0.000
481	A	511	VAL	0	-0.020	-0.013	78.342	0.067	0.067	0.000	0.000	0.000	0.000
482	A	512	GLY	0	-0.008	-0.004	78.247	-0.045	-0.045	0.000	0.000	0.000	0.000
483	A	513	ALA	0	-0.031	-0.016	78.249	-0.035	-0.035	0.000	0.000	0.000	0.000
484	A	514	VAL	0	-0.017	-0.005	79.109	0.038	0.038	0.000	0.000	0.000	0.000
485	A	515	ILE	0	-0.040	-0.014	75.371	-0.027	-0.027	0.000	0.000	0.000	0.000
486	A	516	PRO	0	0.047	0.012	79.695	-0.009	-0.009	0.000	0.000	0.000	0.000
487	A	517	PRO	0	0.049	0.025	76.442	0.044	0.044	0.000	0.000	0.000	0.000
488	A	518	SER	0	0.035	0.053	74.908	0.079	0.079	0.000	0.000	0.000	0.000
489	A	519	HIS	0	-0.035	-0.019	74.393	0.015	0.015	0.000	0.000	0.000	0.000
490	A	520	THR	0	-0.008	-0.043	70.820	0.029	0.029	0.000	0.000	0.000	0.000
491	A	521	ARG	1	0.926	0.935	67.049	-4.513	-4.513	0.000	0.000	0.000	0.000
492	A	522	GLY	0	0.018	0.011	69.081	0.057	0.057	0.000	0.000	0.000	0.000
493	A	523	TYR	0	-0.011	-0.027	71.236	0.008	0.008	0.000	0.000	0.000	0.000
494	A	524	ILE	0	-0.010	0.001	66.265	0.021	0.021	0.000	0.000	0.000	0.000
495	A	525	GLY	0	0.060	0.042	66.421	0.057	0.057	0.000	0.000	0.000	0.000
496	A	526	THR	0	-0.031	-0.018	67.190	0.045	0.045	0.000	0.000	0.000	0.000
497	A	527	ALA	0	-0.017	-0.007	69.468	0.015	0.015	0.000	0.000	0.000	0.000
498	A	528	LEU	0	0.026	0.002	62.934	0.036	0.036	0.000	0.000	0.000	0.000
499	A	529	ARG	1	0.915	0.963	64.945	-4.691	-4.691	0.000	0.000	0.000	0.000
500	A	530	LEU	0	-0.052	-0.024	66.128	0.024	0.024	0.000	0.000	0.000	0.000
501	A	531	LEU	0	-0.045	-0.023	66.377	0.004	0.004	0.000	0.000	0.000	0.000
502	A	532	GLU	-1	-0.822	-0.896	61.914	5.114	5.114	0.000	0.000	0.000	0.000
503	A	533	ARG	1	0.869	0.933	61.567	-4.926	-4.926	0.000	0.000	0.000	0.000
504	A	534	LYS	1	0.818	0.912	63.406	-4.855	-4.855	0.000	0.000	0.000	0.000
505	A	535	ILE	0	0.007	-0.011	60.208	-0.036	-0.036	0.000	0.000	0.000	0.000
506	A	536	ALA	0	-0.011	0.009	62.893	0.017	0.017	0.000	0.000	0.000	0.000
507	A	537	GLN	0	-0.005	-0.012	64.565	-0.113	-0.113	0.000	0.000	0.000	0.000
508	A	538	LEU	0	0.013	0.012	61.250	0.094	0.094	0.000	0.000	0.000	0.000
509	A	539	PRO	0	0.014	0.020	60.212	-0.098	-0.098	0.000	0.000	0.000	0.000
510	A	540	PRO	0	0.003	0.007	61.939	0.080	0.080	0.000	0.000	0.000	0.000
511	A	541	LYS	1	0.898	0.939	61.883	-5.002	-5.002	0.000	0.000	0.000	0.000
512	A	542	LYS	1	0.977	0.984	57.937	-5.381	-5.381	0.000	0.000	0.000	0.000
513	A	543	HIS	0	0.027	0.007	57.476	0.140	0.140	0.000	0.000	0.000	0.000
514	A	544	GLY	0	-0.022	-0.009	59.925	-0.081	-0.081	0.000	0.000	0.000	0.000
515	A	545	ASN	0	-0.024	-0.017	61.688	0.145	0.145	0.000	0.000	0.000	0.000
516	A	546	VAL	0	0.015	0.035	60.316	-0.078	-0.078	0.000	0.000	0.000	0.000
517	A	547	PRO	0	0.026	0.016	63.143	0.032	0.032	0.000	0.000	0.000	0.000
518	A	548	LEU	0	0.026	0.014	58.787	0.042	0.042	0.000	0.000	0.000	0.000

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