FMO DATABASE

FMODB ID: 6NZ6Z

Calculation Name: 5BQ9-B-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5BQ9

Chain ID: B

ChEMBL ID:

UniProt ID: Q5ZVE4

Base Structure: X-ray

Registration Date: 2023-06-22

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	437
LigandCharge	CYM=-1
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-7670074.95998
FMO2-HF: Nuclear repulsion	7497858.282637
FMO2-HF: Total energy	-172216.677343
FMO2-MP2: Total energy	-172718.829262

3D Structure

Snapshot

Ligand structure

Ligand Interaction

Ligand binding energy

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
N/A	N/A	N/A	N/A	N/A	N/A

Interactive mode: IFIE and PIEDA for fragment #1(B:-5:ASN)

Summations of interaction energy for fragment #1(B:-5: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.
-3.912	1.456	1.089	-2.568	-3.888	-0.005

Interaction energy analysis for fragmet #1(B:-5:ASN)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.024 / q_NPA : 0.010

Distance from base fragment(s) [Å]

Dist

Interaction energy by IFIE and PIEDA
[kcal/mol]

| Total | > | ES | > | EX | >
| CT+mix | > | DI(MP2) | >

Fragment charge [e]

FCHARGE q_Mulliken
q_NPA q(I=>J)

Residue

Res # RES

Sort

Graph Options

X Axis Label
Y Axis Max Y Axis Min
Display ES EX CT+mix DI(MP2)

frag_NumFragment number.	ChainChain species.	Res #Residue number.	RES3-letter code of amino acid residue, ligand and solvent molecule.	FCHARGEFormal charge [e].	q_MullikenFragment charge evaluated by Mulliken charge [e].	q_NPAFragment charge evaluated by natural population analysis(NPA) charge [e].	DISTDistance from Ligand [Å].	TotalIFIE at MP2 level [kcal/mol].	ESElectro static interaction energy by PIEDA [kcal/mol].	EXExchange-repulsion energy by PIEDA [kcal/mol].	CT+mixCharge transfer and mixing terms energy by PIEDA [kcal/mol].	DI(MP2)Dispersion energy by PIEDA [kcal/mol].	q(I=>J)Charge transfer value from I to J fragmens [e].
3	B	-3	TYR	0	0.014	0.002	2.814	-5.566	-0.198	1.089	-2.568	-3.888	-0.005
4	B	-2	PHE	0	0.004	-0.015	5.611	0.386	0.386	0.000	0.000	0.000	0.000
5	B	-1	GLN	0	-0.013	0.001	9.121	0.291	0.291	0.000	0.000	0.000	0.000
6	B	0	GLY	0	0.016	0.025	11.966	0.066	0.066	0.000	0.000	0.000	0.000
7	B	1	MET	0	-0.004	-0.009	14.364	0.050	0.050	0.000	0.000	0.000	0.000
8	B	2	VAL	0	0.001	0.006	16.911	0.070	0.070	0.000	0.000	0.000	0.000
9	B	3	THR	0	0.005	0.012	14.390	-0.056	-0.056	0.000	0.000	0.000	0.000
10	B	4	LYS	1	0.904	0.944	15.643	-0.367	-0.367	0.000	0.000	0.000	0.000
11	B	5	ILE	0	-0.015	0.018	18.672	0.001	0.001	0.000	0.000	0.000	0.000
12	B	6	ILE	0	0.002	-0.020	21.516	0.011	0.011	0.000	0.000	0.000	0.000
13	B	7	TRP	0	-0.017	0.003	24.799	-0.015	-0.015	0.000	0.000	0.000	0.000
14	B	8	VAL	0	-0.009	0.006	27.544	0.018	0.018	0.000	0.000	0.000	0.000
15	B	9	SER	0	0.002	-0.013	30.137	-0.020	-0.020	0.000	0.000	0.000	0.000
16	B	10	ASN	0	0.025	0.019	31.870	0.019	0.019	0.000	0.000	0.000	0.000
17	B	11	ASN	0	-0.016	-0.019	35.171	-0.004	-0.004	0.000	0.000	0.000	0.000
18	B	12	GLY	0	0.019	0.020	38.200	-0.007	-0.007	0.000	0.000	0.000	0.000
19	B	13	LYS	1	0.950	0.988	38.194	-0.040	-0.040	0.000	0.000	0.000	0.000
20	B	14	PRO	0	-0.019	-0.014	34.133	0.006	0.006	0.000	0.000	0.000	0.000
21	B	15	ASN	0	0.005	-0.018	31.527	-0.014	-0.014	0.000	0.000	0.000	0.000
22	B	16	LEU	0	0.032	0.005	26.397	0.006	0.006	0.000	0.000	0.000	0.000
23	B	17	LYS	1	0.917	0.968	23.550	-0.232	-0.232	0.000	0.000	0.000	0.000
24	B	18	ILE	0	0.008	-0.005	22.224	-0.004	-0.004	0.000	0.000	0.000	0.000
25	B	19	GLU	-1	-0.909	-0.945	19.094	0.297	0.297	0.000	0.000	0.000	0.000
26	B	20	PHE	0	0.006	-0.018	17.981	-0.053	-0.053	0.000	0.000	0.000	0.000
27	B	21	VAL	0	0.009	-0.002	12.627	0.080	0.080	0.000	0.000	0.000	0.000
28	B	22	SER	0	0.016	0.005	15.018	0.119	0.119	0.000	0.000	0.000	0.000
29	B	23	GLU	-1	-0.902	-0.947	17.278	0.082	0.082	0.000	0.000	0.000	0.000
30	B	24	GLU	-1	-0.870	-0.944	18.701	-0.006	-0.006	0.000	0.000	0.000	0.000
31	B	25	GLU	-1	-0.836	-0.935	16.898	-0.134	-0.134	0.000	0.000	0.000	0.000
32	B	26	LYS	1	0.796	0.912	20.345	-0.120	-0.120	0.000	0.000	0.000	0.000
33	B	27	SER	0	-0.042	-0.035	22.521	-0.003	-0.003	0.000	0.000	0.000	0.000
34	B	28	ASN	0	-0.029	-0.012	22.321	-0.011	-0.011	0.000	0.000	0.000	0.000
35	B	29	PHE	0	0.019	0.012	23.209	-0.006	-0.006	0.000	0.000	0.000	0.000
36	B	30	PHE	0	-0.003	-0.016	25.145	0.001	0.001	0.000	0.000	0.000	0.000
37	B	31	LYS	1	0.890	0.949	28.115	0.060	0.060	0.000	0.000	0.000	0.000
38	B	32	GLU	-1	-0.878	-0.944	26.135	-0.196	-0.196	0.000	0.000	0.000	0.000
39	B	33	VAL	0	0.008	0.006	27.882	-0.002	-0.002	0.000	0.000	0.000	0.000
40	B	34	LYS	1	0.945	0.984	30.581	0.032	0.032	0.000	0.000	0.000	0.000
41	B	35	LYS	1	0.900	0.968	33.176	0.106	0.106	0.000	0.000	0.000	0.000
42	B	36	LYS	1	0.963	0.989	32.397	0.150	0.150	0.000	0.000	0.000	0.000
43	B	37	ALA	0	0.004	-0.006	34.490	0.000	0.000	0.000	0.000	0.000	0.000
44	B	38	SER	0	-0.046	-0.038	36.501	0.007	0.007	0.000	0.000	0.000	0.000
45	B	39	GLU	-1	-0.890	-0.942	37.050	-0.109	-0.109	0.000	0.000	0.000	0.000
46	B	40	LEU	0	-0.047	-0.008	36.392	0.000	0.000	0.000	0.000	0.000	0.000
47	B	41	GLY	0	0.026	0.029	40.344	0.003	0.003	0.000	0.000	0.000	0.000
48	B	42	LEU	0	-0.033	-0.021	38.213	0.005	0.005	0.000	0.000	0.000	0.000
49	B	43	ASN	0	-0.005	-0.003	39.537	-0.001	-0.001	0.000	0.000	0.000	0.000
50	B	44	PHE	0	0.042	0.014	31.481	0.005	0.005	0.000	0.000	0.000	0.000
51	B	45	PRO	0	0.001	0.018	35.339	0.001	0.001	0.000	0.000	0.000	0.000
52	B	46	LEU	0	-0.027	-0.007	28.499	0.006	0.006	0.000	0.000	0.000	0.000
53	B	47	VAL	0	-0.004	-0.013	31.570	-0.003	-0.003	0.000	0.000	0.000	0.000
54	B	48	GLN	0	-0.035	-0.020	29.021	-0.004	-0.004	0.000	0.000	0.000	0.000
55	B	49	GLY	0	0.055	0.023	27.835	0.003	0.003	0.000	0.000	0.000	0.000
56	B	50	SER	0	0.003	-0.008	26.314	-0.005	-0.005	0.000	0.000	0.000	0.000
57	B	51	GLY	0	0.031	0.019	23.496	0.010	0.010	0.000	0.000	0.000	0.000
58	B	52	ASN	0	0.094	0.057	17.974	-0.060	-0.060	0.000	0.000	0.000	0.000
59	B	53	SER	0	-0.018	-0.017	20.995	0.000	0.000	0.000	0.000	0.000	0.000
60	B	54	LEU	0	-0.062	-0.016	23.635	-0.007	-0.007	0.000	0.000	0.000	0.000
61	B	55	LEU	0	0.025	0.012	26.344	0.012	0.012	0.000	0.000	0.000	0.000
62	B	56	ILE	0	-0.035	0.003	28.775	-0.012	-0.012	0.000	0.000	0.000	0.000
63	B	57	GLU	-1	-0.863	-0.927	31.362	0.058	0.058	0.000	0.000	0.000	0.000
64	B	58	ALA	0	0.044	0.019	34.677	-0.010	-0.010	0.000	0.000	0.000	0.000
65	B	59	SER	0	-0.065	-0.045	37.059	-0.001	-0.001	0.000	0.000	0.000	0.000
66	B	60	ASN	0	-0.057	-0.032	39.729	0.008	0.008	0.000	0.000	0.000	0.000
67	B	61	TYR	0	0.032	0.053	43.212	-0.005	-0.005	0.000	0.000	0.000	0.000
68	B	62	PRO	0	0.014	-0.017	45.549	0.004	0.004	0.000	0.000	0.000	0.000
69	B	63	ILE	0	-0.004	0.000	46.442	-0.004	-0.004	0.000	0.000	0.000	0.000
70	B	64	ASN	0	-0.033	-0.046	40.504	-0.009	-0.009	0.000	0.000	0.000	0.000
71	B	65	PRO	0	0.022	0.023	42.217	0.004	0.004	0.000	0.000	0.000	0.000
72	B	66	CYS	0	-0.043	-0.013	37.702	-0.003	-0.003	0.000	0.000	0.000	0.000
73	B	67	GLY	0	0.028	0.019	35.383	0.007	0.007	0.000	0.000	0.000	0.000
74	B	68	CYS	0	-0.071	-0.019	32.538	-0.009	-0.009	0.000	0.000	0.000	0.000
75	B	69	TYR	0	0.022	0.004	35.147	0.006	0.006	0.000	0.000	0.000	0.000
76	B	70	ILE	0	0.011	0.008	36.243	-0.005	-0.005	0.000	0.000	0.000	0.000
77	B	71	SER	0	-0.040	-0.035	36.372	-0.004	-0.004	0.000	0.000	0.000	0.000
78	B	72	PRO	0	0.049	0.004	38.727	0.007	0.007	0.000	0.000	0.000	0.000
79	B	73	GLY	0	0.021	0.005	38.893	-0.006	-0.006	0.000	0.000	0.000	0.000
80	B	74	GLY	0	-0.031	-0.019	37.274	0.003	0.003	0.000	0.000	0.000	0.000
81	B	75	LYS	1	0.914	0.980	33.712	0.045	0.045	0.000	0.000	0.000	0.000
82	B	76	LEU	0	0.037	0.058	29.375	-0.001	-0.001	0.000	0.000	0.000	0.000
83	B	77	ALA	0	0.022	0.013	32.515	-0.013	-0.013	0.000	0.000	0.000	0.000
84	B	78	ILE	0	0.010	-0.002	29.902	0.009	0.009	0.000	0.000	0.000	0.000
85	B	79	ASN	0	0.006	0.016	34.114	-0.017	-0.017	0.000	0.000	0.000	0.000
86	B	80	PHE	0	0.045	-0.009	30.165	0.004	0.004	0.000	0.000	0.000	0.000
87	B	81	GLY	0	0.022	0.012	35.951	-0.003	-0.003	0.000	0.000	0.000	0.000
88	B	82	LYS	1	0.862	0.910	38.169	0.078	0.078	0.000	0.000	0.000	0.000
89	B	83	VAL	0	0.106	0.055	36.060	0.000	0.000	0.000	0.000	0.000	0.000
90	B	84	GLU	-1	-0.850	-0.924	34.863	-0.124	-0.124	0.000	0.000	0.000	0.000
91	B	85	LEU	0	-0.043	-0.015	32.739	-0.011	-0.011	0.000	0.000	0.000	0.000
92	B	86	SER	0	-0.020	-0.025	31.498	-0.007	-0.007	0.000	0.000	0.000	0.000
93	B	87	HIS	0	-0.015	-0.019	29.851	-0.020	-0.020	0.000	0.000	0.000	0.000
94	B	88	PHE	0	-0.018	-0.010	29.149	-0.022	-0.022	0.000	0.000	0.000	0.000
95	B	89	ILE	0	-0.012	-0.007	26.808	-0.011	-0.011	0.000	0.000	0.000	0.000
96	B	90	LEU	0	0.017	0.003	25.410	-0.008	-0.008	0.000	0.000	0.000	0.000
97	B	91	PRO	0	-0.012	-0.002	23.492	-0.014	-0.014	0.000	0.000	0.000	0.000
98	B	92	LYS	1	0.886	0.956	21.678	0.177	0.177	0.000	0.000	0.000	0.000
99	B	93	VAL	0	-0.024	-0.013	20.644	-0.004	-0.004	0.000	0.000	0.000	0.000
100	B	94	GLY	0	0.022	0.016	19.701	-0.008	-0.008	0.000	0.000	0.000	0.000
101	B	95	VAL	0	-0.029	-0.005	20.701	-0.003	-0.003	0.000	0.000	0.000	0.000
102	B	96	LYS	1	0.978	0.982	20.013	0.458	0.458	0.000	0.000	0.000	0.000
103	B	97	THR	0	0.035	-0.010	25.009	0.015	0.015	0.000	0.000	0.000	0.000
104	B	98	GLU	-1	-0.893	-0.952	22.156	-0.163	-0.163	0.000	0.000	0.000	0.000
105	B	99	HIS	0	0.030	0.006	20.275	0.021	0.021	0.000	0.000	0.000	0.000
106	B	100	ALA	0	0.016	-0.002	25.380	0.029	0.029	0.000	0.000	0.000	0.000
107	B	101	GLU	-1	-0.895	-0.964	28.902	-0.083	-0.083	0.000	0.000	0.000	0.000
108	B	102	ILE	0	-0.044	-0.015	27.840	0.005	0.005	0.000	0.000	0.000	0.000
109	B	103	PHE	0	0.023	0.012	32.419	-0.012	-0.012	0.000	0.000	0.000	0.000
110	B	104	LYS	1	0.881	0.929	31.676	0.171	0.171	0.000	0.000	0.000	0.000
111	B	105	ASP	-1	-0.867	-0.924	36.333	-0.120	-0.120	0.000	0.000	0.000	0.000
112	B	106	HIS	0	0.007	0.006	37.842	0.006	0.006	0.000	0.000	0.000	0.000
113	B	107	ASN	0	-0.011	0.004	37.151	-0.007	-0.007	0.000	0.000	0.000	0.000
114	B	108	THR	0	-0.070	-0.027	36.287	0.007	0.007	0.000	0.000	0.000	0.000
115	B	109	ILE	0	-0.023	0.001	30.274	-0.007	-0.007	0.000	0.000	0.000	0.000
116	B	110	PHE	0	0.019	-0.001	33.313	0.014	0.014	0.000	0.000	0.000	0.000
117	B	111	PHE	0	0.021	0.018	25.940	-0.014	-0.014	0.000	0.000	0.000	0.000
118	B	112	HIS	0	0.031	0.017	27.906	0.026	0.026	0.000	0.000	0.000	0.000
119	B	113	LYS	1	0.985	0.985	29.455	-0.003	-0.003	0.000	0.000	0.000	0.000
120	B	114	HIS	0	-0.045	-0.016	27.064	0.023	0.023	0.000	0.000	0.000	0.000
121	B	115	LYS	1	0.862	0.954	22.507	0.113	0.113	0.000	0.000	0.000	0.000
122	B	116	LEU	0	-0.035	-0.011	25.281	0.017	0.017	0.000	0.000	0.000	0.000
123	B	117	PRO	0	0.009	0.017	27.555	-0.005	-0.005	0.000	0.000	0.000	0.000
124	B	118	GLY	0	0.050	0.017	29.975	-0.004	-0.004	0.000	0.000	0.000	0.000
125	B	119	VAL	0	-0.024	-0.010	30.355	-0.001	-0.001	0.000	0.000	0.000	0.000
126	B	120	ASN	0	0.017	0.000	28.028	-0.010	-0.010	0.000	0.000	0.000	0.000
127	B	121	SER	0	-0.068	-0.017	26.107	0.016	0.016	0.000	0.000	0.000	0.000
128	B	122	GLU	-1	-0.834	-0.941	20.188	0.307	0.307	0.000	0.000	0.000	0.000
129	B	123	LEU	0	-0.024	-0.004	19.838	-0.005	-0.005	0.000	0.000	0.000	0.000
130	B	124	THR	0	-0.010	-0.017	14.837	-0.025	-0.025	0.000	0.000	0.000	0.000
131	B	125	PHE	0	-0.035	-0.021	15.401	-0.048	-0.048	0.000	0.000	0.000	0.000
132	B	126	ILE	0	0.009	0.018	9.645	-0.112	-0.112	0.000	0.000	0.000	0.000
133	B	127	PRO	0	0.013	-0.012	8.189	0.131	0.131	0.000	0.000	0.000	0.000
134	B	128	THR	0	-0.076	-0.034	10.767	0.135	0.135	0.000	0.000	0.000	0.000
135	B	129	GLY	0	0.050	0.035	8.607	-0.015	-0.015	0.000	0.000	0.000	0.000
136	B	130	THR	0	-0.056	-0.046	7.662	0.113	0.113	0.000	0.000	0.000	0.000
137	B	131	PRO	0	-0.017	-0.002	7.730	0.620	0.620	0.000	0.000	0.000	0.000
138	B	132	VAL	0	0.024	0.024	6.078	0.027	0.027	0.000	0.000	0.000	0.000
139	B	133	ILE	0	-0.001	0.005	8.234	-0.331	-0.331	0.000	0.000	0.000	0.000
140	B	134	VAL	0	-0.009	0.004	8.109	0.031	0.031	0.000	0.000	0.000	0.000
141	B	225	CYM	-1	-0.838	-0.914	60.688	0.040	0.040	0.000	0.000	0.000	0.000
142	B	226	TYR	0	-0.052	-0.038	55.592	0.000	0.000	0.000	0.000	0.000	0.000
143	B	227	ILE	0	-0.047	-0.024	55.289	0.001	0.001	0.000	0.000	0.000	0.000
144	B	228	SER	0	-0.002	0.009	55.538	0.000	0.000	0.000	0.000	0.000	0.000
145	B	298	ASP	-1	-0.842	-0.950	41.577	0.070	0.070	0.000	0.000	0.000	0.000
146	B	299	TYR	0	0.017	0.006	37.124	0.002	0.002	0.000	0.000	0.000	0.000
147	B	300	LEU	0	-0.012	0.009	38.593	0.003	0.003	0.000	0.000	0.000	0.000
148	B	301	LEU	0	0.009	0.023	36.980	0.009	0.009	0.000	0.000	0.000	0.000
149	B	302	SER	0	-0.083	-0.047	35.125	0.003	0.003	0.000	0.000	0.000	0.000
150	B	303	ALA	0	0.033	0.006	30.070	0.008	0.008	0.000	0.000	0.000	0.000
151	B	304	ASN	0	-0.047	-0.040	32.054	0.014	0.014	0.000	0.000	0.000	0.000
152	B	305	GLY	0	0.018	0.013	33.800	0.003	0.003	0.000	0.000	0.000	0.000
153	B	306	SER	0	0.047	0.020	32.802	0.006	0.006	0.000	0.000	0.000	0.000
154	B	307	LYS	1	0.926	0.963	28.138	-0.090	-0.090	0.000	0.000	0.000	0.000
155	B	308	ALA	0	-0.024	-0.003	32.596	0.004	0.004	0.000	0.000	0.000	0.000
156	B	309	ILE	0	0.002	0.000	35.918	0.000	0.000	0.000	0.000	0.000	0.000
157	B	310	ASP	-1	-0.882	-0.941	31.986	0.176	0.176	0.000	0.000	0.000	0.000
158	B	311	PHE	0	-0.048	-0.013	33.470	0.004	0.004	0.000	0.000	0.000	0.000
159	B	312	VAL	0	-0.001	-0.005	35.147	0.001	0.001	0.000	0.000	0.000	0.000
160	B	313	TRP	0	0.046	0.022	36.140	-0.007	-0.007	0.000	0.000	0.000	0.000
161	B	314	SER	0	-0.037	-0.023	34.411	0.007	0.007	0.000	0.000	0.000	0.000
162	B	315	ASN	0	-0.025	-0.021	34.236	0.010	0.010	0.000	0.000	0.000	0.000
163	B	316	PHE	0	-0.031	-0.012	37.647	-0.006	-0.006	0.000	0.000	0.000	0.000
164	B	317	LEU	0	-0.021	-0.013	41.381	0.000	0.000	0.000	0.000	0.000	0.000
165	B	318	LYS	1	0.946	1.000	35.981	-0.185	-0.185	0.000	0.000	0.000	0.000
166	B	319	HIS	0	-0.043	-0.012	38.236	0.004	0.004	0.000	0.000	0.000	0.000
167	B	320	PRO	0	0.020	-0.005	43.254	-0.007	-0.007	0.000	0.000	0.000	0.000
168	B	321	TYR	0	-0.016	0.008	46.752	-0.001	-0.001	0.000	0.000	0.000	0.000
169	B	322	ASN	0	0.023	0.006	49.021	0.006	0.006	0.000	0.000	0.000	0.000
170	B	323	PRO	0	-0.016	-0.016	49.464	-0.005	-0.005	0.000	0.000	0.000	0.000
171	B	324	LYS	1	0.926	0.961	51.807	-0.073	-0.073	0.000	0.000	0.000	0.000
172	B	325	LEU	0	0.010	0.003	52.339	-0.004	-0.004	0.000	0.000	0.000	0.000
173	B	326	LYS	1	0.920	0.972	54.122	-0.082	-0.082	0.000	0.000	0.000	0.000
174	B	327	GLN	0	0.028	0.012	56.707	-0.003	-0.003	0.000	0.000	0.000	0.000
175	B	328	PRO	0	0.044	0.030	59.245	0.001	0.001	0.000	0.000	0.000	0.000
176	B	329	ASP	-1	-0.814	-0.873	60.563	0.047	0.047	0.000	0.000	0.000	0.000
177	B	330	ALA	0	0.037	-0.010	62.146	-0.001	-0.001	0.000	0.000	0.000	0.000
178	B	331	ASN	0	0.015	0.008	64.519	-0.002	-0.002	0.000	0.000	0.000	0.000
179	B	332	VAL	0	0.002	-0.011	62.463	-0.002	-0.002	0.000	0.000	0.000	0.000
180	B	333	LYS	1	0.806	0.906	63.380	-0.054	-0.054	0.000	0.000	0.000	0.000
181	B	334	ALA	0	0.059	0.042	67.163	-0.001	-0.001	0.000	0.000	0.000	0.000
182	B	335	ALA	0	-0.026	-0.013	68.739	-0.001	-0.001	0.000	0.000	0.000	0.000
183	B	336	TRP	0	-0.037	-0.035	63.458	-0.001	-0.001	0.000	0.000	0.000	0.000
184	B	337	GLU	-1	-0.918	-0.969	69.521	0.041	0.041	0.000	0.000	0.000	0.000
185	B	338	LYS	1	0.900	0.966	72.193	-0.030	-0.030	0.000	0.000	0.000	0.000
186	B	339	HIS	1	0.788	0.910	72.007	-0.030	-0.030	0.000	0.000	0.000	0.000
187	B	340	ALA	0	0.037	0.014	73.596	0.001	0.001	0.000	0.000	0.000	0.000
188	B	341	ASP	-1	-0.894	-0.949	74.836	0.029	0.029	0.000	0.000	0.000	0.000
189	B	342	TRP	0	-0.098	-0.053	68.522	0.001	0.001	0.000	0.000	0.000	0.000
190	B	343	GLU	-1	-0.852	-0.921	67.525	0.041	0.041	0.000	0.000	0.000	0.000
191	B	344	HIS	0	0.066	0.026	67.260	0.001	0.001	0.000	0.000	0.000	0.000
192	B	345	TRP	0	-0.001	-0.014	63.492	0.003	0.003	0.000	0.000	0.000	0.000
193	B	346	SER	0	-0.008	-0.018	63.103	0.002	0.002	0.000	0.000	0.000	0.000
194	B	347	ASN	0	0.040	0.032	62.223	0.004	0.004	0.000	0.000	0.000	0.000
195	B	348	MET	0	-0.146	-0.056	57.805	0.000	0.000	0.000	0.000	0.000	0.000
196	B	349	GLY	0	0.008	-0.014	57.558	0.003	0.003	0.000	0.000	0.000	0.000
197	B	350	GLN	0	-0.031	0.011	58.213	0.003	0.003	0.000	0.000	0.000	0.000
198	B	351	ASP	-1	-0.892	-0.955	55.884	0.067	0.067	0.000	0.000	0.000	0.000
199	B	352	TRP	0	0.006	0.003	51.915	0.002	0.002	0.000	0.000	0.000	0.000
200	B	353	SER	0	-0.034	-0.040	51.311	0.004	0.004	0.000	0.000	0.000	0.000
201	B	354	LEU	0	-0.007	0.005	51.638	-0.004	-0.004	0.000	0.000	0.000	0.000
202	B	355	ASN	0	0.001	0.003	51.414	0.010	0.010	0.000	0.000	0.000	0.000
203	B	356	THR	0	-0.012	-0.020	49.187	-0.002	-0.002	0.000	0.000	0.000	0.000
204	B	357	PRO	0	-0.001	-0.016	50.104	0.003	0.003	0.000	0.000	0.000	0.000
205	B	358	SER	0	-0.013	0.003	45.194	0.003	0.003	0.000	0.000	0.000	0.000
206	B	359	GLY	0	0.043	0.031	45.174	0.009	0.009	0.000	0.000	0.000	0.000
207	B	360	LEU	0	-0.058	-0.005	46.960	-0.007	-0.007	0.000	0.000	0.000	0.000
208	B	361	VAL	0	0.018	0.007	46.988	0.004	0.004	0.000	0.000	0.000	0.000
209	B	362	PRO	0	0.000	0.007	45.040	-0.008	-0.008	0.000	0.000	0.000	0.000
210	B	363	ARG	1	0.882	0.938	46.162	-0.094	-0.094	0.000	0.000	0.000	0.000
211	B	364	PRO	0	0.000	0.018	50.051	0.000	0.000	0.000	0.000	0.000	0.000
212	B	365	ASN	0	0.030	0.009	51.590	-0.001	-0.001	0.000	0.000	0.000	0.000
213	B	366	HIS	1	0.736	0.845	50.189	-0.068	-0.068	0.000	0.000	0.000	0.000
214	B	367	GLY	0	0.127	0.073	46.932	0.001	0.001	0.000	0.000	0.000	0.000
215	B	368	ILE	0	0.020	0.007	41.005	-0.005	-0.005	0.000	0.000	0.000	0.000
216	B	369	ALA	0	0.080	0.035	44.675	-0.003	-0.003	0.000	0.000	0.000	0.000
217	B	370	HIS	0	-0.046	-0.046	47.230	-0.005	-0.005	0.000	0.000	0.000	0.000
218	B	371	THR	0	-0.014	-0.009	43.742	-0.005	-0.005	0.000	0.000	0.000	0.000
219	B	372	LEU	0	0.015	-0.011	41.226	-0.004	-0.004	0.000	0.000	0.000	0.000
220	B	373	ARG	1	0.781	0.895	45.256	-0.077	-0.077	0.000	0.000	0.000	0.000
221	B	374	VAL	0	0.003	0.005	48.092	-0.004	-0.004	0.000	0.000	0.000	0.000
222	B	375	ALA	0	0.024	0.011	44.536	-0.005	-0.005	0.000	0.000	0.000	0.000
223	B	376	GLN	0	-0.011	-0.003	44.746	-0.006	-0.006	0.000	0.000	0.000	0.000
224	B	377	LEU	0	0.013	0.004	47.334	-0.004	-0.004	0.000	0.000	0.000	0.000
225	B	378	VAL	0	-0.006	0.009	48.047	-0.004	-0.004	0.000	0.000	0.000	0.000
226	B	379	PRO	0	-0.010	-0.018	46.668	-0.005	-0.005	0.000	0.000	0.000	0.000
227	B	380	VAL	0	0.031	0.026	49.414	-0.003	-0.003	0.000	0.000	0.000	0.000
228	B	381	ILE	0	-0.003	-0.006	52.349	-0.003	-0.003	0.000	0.000	0.000	0.000
229	B	382	ALA	0	-0.001	-0.004	51.736	-0.003	-0.003	0.000	0.000	0.000	0.000
230	B	383	GLU	-1	-0.848	-0.929	51.574	0.020	0.020	0.000	0.000	0.000	0.000
231	B	384	PHE	0	0.010	-0.007	54.776	-0.002	-0.002	0.000	0.000	0.000	0.000
232	B	385	LEU	0	-0.016	-0.005	55.936	-0.002	-0.002	0.000	0.000	0.000	0.000
233	B	386	LYS	1	0.811	0.943	51.368	-0.017	-0.017	0.000	0.000	0.000	0.000
234	B	387	ALA	0	-0.019	0.002	58.076	-0.002	-0.002	0.000	0.000	0.000	0.000
235	B	388	TYR	0	-0.036	-0.030	60.650	0.000	0.000	0.000	0.000	0.000	0.000
236	B	389	SER	0	-0.027	-0.025	60.763	-0.001	-0.001	0.000	0.000	0.000	0.000
237	B	390	GLY	0	0.000	0.013	63.174	-0.001	-0.001	0.000	0.000	0.000	0.000
238	B	391	ASP	-1	-0.887	-0.941	61.587	0.008	0.008	0.000	0.000	0.000	0.000
239	B	392	PRO	0	0.014	-0.010	60.600	0.000	0.000	0.000	0.000	0.000	0.000
240	B	393	LYS	1	0.917	0.957	57.750	-0.009	-0.009	0.000	0.000	0.000	0.000
241	B	394	PHE	0	0.008	-0.007	56.182	0.000	0.000	0.000	0.000	0.000	0.000
242	B	395	GLN	0	0.024	0.016	55.780	-0.001	-0.001	0.000	0.000	0.000	0.000
243	B	396	LYS	1	0.873	0.941	55.093	0.004	0.004	0.000	0.000	0.000	0.000
244	B	397	LEU	0	-0.003	0.028	51.056	-0.002	-0.002	0.000	0.000	0.000	0.000
245	B	398	THR	0	0.006	-0.014	47.746	0.002	0.002	0.000	0.000	0.000	0.000
246	B	399	GLN	0	0.050	0.012	42.621	-0.001	-0.001	0.000	0.000	0.000	0.000
247	B	400	LYS	1	0.947	0.960	39.072	0.005	0.005	0.000	0.000	0.000	0.000
248	B	401	GLU	-1	-0.866	-0.925	44.186	0.004	0.004	0.000	0.000	0.000	0.000
249	B	402	ILE	0	0.041	0.026	46.871	0.003	0.003	0.000	0.000	0.000	0.000
250	B	403	GLN	0	-0.013	-0.011	40.441	0.006	0.006	0.000	0.000	0.000	0.000
251	B	404	LYS	1	0.925	0.979	42.166	0.002	0.002	0.000	0.000	0.000	0.000
252	B	405	ALA	0	0.025	0.016	43.704	0.003	0.003	0.000	0.000	0.000	0.000
253	B	406	GLN	0	-0.038	-0.036	43.429	0.001	0.001	0.000	0.000	0.000	0.000
254	B	407	TYR	0	-0.027	-0.021	36.442	0.007	0.007	0.000	0.000	0.000	0.000
255	B	408	MET	0	-0.007	-0.006	42.013	0.005	0.005	0.000	0.000	0.000	0.000
256	B	409	MET	0	-0.004	0.016	44.105	0.001	0.001	0.000	0.000	0.000	0.000
257	B	410	LEU	0	-0.008	0.006	39.440	0.004	0.004	0.000	0.000	0.000	0.000
258	B	411	PHE	0	-0.010	-0.016	37.786	0.006	0.006	0.000	0.000	0.000	0.000
259	B	412	SER	0	-0.006	0.004	43.638	-0.002	-0.002	0.000	0.000	0.000	0.000
260	B	413	VAL	0	0.017	0.000	46.721	-0.003	-0.003	0.000	0.000	0.000	0.000
261	B	414	ILE	0	-0.024	-0.005	41.657	0.002	0.002	0.000	0.000	0.000	0.000
262	B	415	GLY	0	0.008	0.013	44.922	0.003	0.003	0.000	0.000	0.000	0.000
263	B	416	ARG	1	0.782	0.906	46.853	-0.059	-0.059	0.000	0.000	0.000	0.000
264	B	417	GLU	-1	-0.852	-0.923	48.294	0.073	0.073	0.000	0.000	0.000	0.000
265	B	418	ASN	0	-0.006	-0.046	50.314	0.001	0.001	0.000	0.000	0.000	0.000
266	B	419	ASP	-1	-0.742	-0.858	53.334	0.065	0.065	0.000	0.000	0.000	0.000
267	B	420	MET	0	0.034	0.074	55.500	-0.002	-0.002	0.000	0.000	0.000	0.000
268	B	421	SER	0	0.022	0.008	57.518	-0.001	-0.001	0.000	0.000	0.000	0.000
269	B	422	TRP	0	0.056	0.017	57.527	0.000	0.000	0.000	0.000	0.000	0.000
270	B	423	THR	0	0.008	-0.014	60.566	-0.002	-0.002	0.000	0.000	0.000	0.000
271	B	424	ASP	-1	-0.784	-0.887	61.278	0.043	0.043	0.000	0.000	0.000	0.000
272	B	425	ALA	0	-0.016	-0.008	58.878	0.000	0.000	0.000	0.000	0.000	0.000
273	B	426	ASN	0	0.002	0.005	60.754	-0.001	-0.001	0.000	0.000	0.000	0.000
274	B	427	HIS	1	0.865	0.947	63.674	-0.034	-0.034	0.000	0.000	0.000	0.000
275	B	428	TYR	0	0.091	0.039	58.794	0.000	0.000	0.000	0.000	0.000	0.000
276	B	429	GLN	0	-0.048	-0.029	60.615	-0.001	-0.001	0.000	0.000	0.000	0.000
277	B	430	GLN	0	-0.082	-0.047	63.071	-0.001	-0.001	0.000	0.000	0.000	0.000
278	B	431	ALA	0	0.038	0.012	65.750	-0.001	-0.001	0.000	0.000	0.000	0.000
279	B	432	PHE	0	0.015	-0.003	59.966	0.000	0.000	0.000	0.000	0.000	0.000
280	B	433	LYS	1	0.927	0.982	64.466	-0.023	-0.023	0.000	0.000	0.000	0.000
281	B	434	GLU	-1	-0.905	-0.950	66.579	0.026	0.026	0.000	0.000	0.000	0.000
282	B	435	ALA	0	0.002	0.004	66.548	0.000	0.000	0.000	0.000	0.000	0.000
283	B	436	TYR	0	-0.072	-0.043	62.369	0.001	0.001	0.000	0.000	0.000	0.000
284	B	437	ASN	0	-0.019	-0.013	66.117	-0.001	-0.001	0.000	0.000	0.000	0.000
285	B	438	GLY	0	0.013	0.008	67.920	-0.001	-0.001	0.000	0.000	0.000	0.000
286	B	439	GLN	0	-0.026	0.001	59.770	-0.001	-0.001	0.000	0.000	0.000	0.000
287	B	440	TYR	0	0.006	-0.010	57.190	0.001	0.001	0.000	0.000	0.000	0.000
288	B	441	SER	0	0.005	0.008	58.592	0.002	0.002	0.000	0.000	0.000	0.000
289	B	442	LYS	1	0.903	0.962	50.760	-0.037	-0.037	0.000	0.000	0.000	0.000
290	B	443	HIS	0	0.048	0.018	57.137	0.003	0.003	0.000	0.000	0.000	0.000
291	B	444	ILE	0	0.079	0.025	54.431	0.000	0.000	0.000	0.000	0.000	0.000
292	B	445	TYR	0	0.020	-0.007	53.655	0.003	0.003	0.000	0.000	0.000	0.000
293	B	446	ALA	0	-0.011	0.003	53.098	0.000	0.000	0.000	0.000	0.000	0.000
294	B	447	THR	0	-0.015	-0.014	49.865	-0.002	-0.002	0.000	0.000	0.000	0.000
295	B	448	PHE	0	0.007	0.009	49.153	0.003	0.003	0.000	0.000	0.000	0.000
296	B	449	LYS	1	0.978	1.004	48.261	-0.020	-0.020	0.000	0.000	0.000	0.000
297	B	450	GLU	-1	-0.868	-0.933	46.332	0.036	0.036	0.000	0.000	0.000	0.000
298	B	451	ASN	0	-0.064	-0.042	44.758	0.000	0.000	0.000	0.000	0.000	0.000
299	B	452	ALA	0	0.029	0.003	43.364	0.004	0.004	0.000	0.000	0.000	0.000
300	B	453	GLN	0	-0.032	-0.019	42.888	0.002	0.002	0.000	0.000	0.000	0.000
301	B	454	LYS	1	0.916	0.967	40.864	-0.042	-0.042	0.000	0.000	0.000	0.000
302	B	455	GLY	0	0.013	0.007	38.839	0.003	0.003	0.000	0.000	0.000	0.000
303	B	456	PHE	0	0.018	-0.001	37.941	0.003	0.003	0.000	0.000	0.000	0.000
304	B	457	LEU	0	0.018	-0.004	37.934	-0.001	-0.001	0.000	0.000	0.000	0.000
305	B	458	ASN	0	-0.001	0.010	33.667	-0.007	-0.007	0.000	0.000	0.000	0.000
306	B	459	HIS	0	0.035	0.031	32.651	-0.008	-0.008	0.000	0.000	0.000	0.000
307	B	460	VAL	0	0.020	0.016	33.292	-0.001	-0.001	0.000	0.000	0.000	0.000
308	B	461	VAL	0	-0.070	-0.055	32.396	-0.010	-0.010	0.000	0.000	0.000	0.000
309	B	462	THR	0	-0.023	-0.008	28.263	-0.008	-0.008	0.000	0.000	0.000	0.000
310	B	463	ASN	0	-0.026	-0.021	28.594	0.010	0.010	0.000	0.000	0.000	0.000
311	B	464	LYS	1	1.018	1.017	30.406	0.016	0.016	0.000	0.000	0.000	0.000
312	B	465	SER	0	-0.018	-0.015	27.292	-0.004	-0.004	0.000	0.000	0.000	0.000
313	B	466	SER	0	0.043	0.022	28.231	-0.002	-0.002	0.000	0.000	0.000	0.000
314	B	467	LEU	0	-0.005	0.010	30.601	0.002	0.002	0.000	0.000	0.000	0.000
315	B	468	ILE	0	-0.004	0.069	33.635	-0.002	-0.002	0.000	0.000	0.000	0.000
316	B	469	PRO	0	-0.008	-0.030	33.122	-0.007	-0.007	0.000	0.000	0.000	0.000
317	B	470	SER	0	-0.083	-0.053	33.577	0.003	0.003	0.000	0.000	0.000	0.000
318	B	471	LEU	0	-0.064	-0.030	36.029	0.004	0.004	0.000	0.000	0.000	0.000
319	B	472	PHE	0	-0.024	-0.037	37.954	0.001	0.001	0.000	0.000	0.000	0.000
320	B	473	SER	0	-0.018	-0.021	38.624	-0.005	-0.005	0.000	0.000	0.000	0.000
321	B	474	ASP	-1	-0.816	-0.924	38.795	-0.039	-0.039	0.000	0.000	0.000	0.000
322	B	475	GLU	-1	-0.894	-0.970	36.000	-0.041	-0.041	0.000	0.000	0.000	0.000
323	B	476	SER	0	0.002	0.012	39.640	0.006	0.006	0.000	0.000	0.000	0.000
324	B	477	GLU	-1	-0.867	-0.922	42.406	-0.004	-0.004	0.000	0.000	0.000	0.000
325	B	478	LEU	0	-0.031	-0.034	37.018	0.006	0.006	0.000	0.000	0.000	0.000
326	B	479	GLN	0	-0.055	-0.030	41.648	0.006	0.006	0.000	0.000	0.000	0.000
327	B	480	TYR	0	0.019	0.011	43.893	0.003	0.003	0.000	0.000	0.000	0.000
328	B	481	TRP	0	0.009	-0.025	43.781	0.005	0.005	0.000	0.000	0.000	0.000
329	B	482	ALA	0	-0.009	0.004	42.616	0.005	0.005	0.000	0.000	0.000	0.000
330	B	483	GLU	-1	-0.907	-0.935	44.540	0.002	0.002	0.000	0.000	0.000	0.000
331	B	484	ALA	0	-0.044	-0.018	48.054	0.002	0.002	0.000	0.000	0.000	0.000
332	B	485	LEU	0	-0.059	-0.019	43.997	0.002	0.002	0.000	0.000	0.000	0.000
333	B	486	ASP	-1	-0.823	-0.914	47.977	0.032	0.032	0.000	0.000	0.000	0.000
334	B	487	THR	0	-0.059	-0.041	49.711	0.005	0.005	0.000	0.000	0.000	0.000
335	B	488	GLY	0	-0.027	-0.018	50.700	-0.002	-0.002	0.000	0.000	0.000	0.000
336	B	489	LYS	1	0.799	0.888	52.049	-0.033	-0.033	0.000	0.000	0.000	0.000
337	B	490	PRO	0	0.026	0.020	50.132	0.000	0.000	0.000	0.000	0.000	0.000
338	B	491	GLY	0	0.021	0.017	52.099	-0.001	-0.001	0.000	0.000	0.000	0.000
339	B	492	ILE	0	-0.036	-0.033	50.875	-0.003	-0.003	0.000	0.000	0.000	0.000
340	B	493	SER	0	-0.006	0.014	55.384	0.002	0.002	0.000	0.000	0.000	0.000
341	B	494	SER	0	0.020	0.007	53.374	0.000	0.000	0.000	0.000	0.000	0.000
342	B	495	ALA	0	0.034	0.014	54.296	0.002	0.002	0.000	0.000	0.000	0.000
343	B	496	SER	0	0.055	0.015	50.139	0.001	0.001	0.000	0.000	0.000	0.000
344	B	497	GLY	0	0.038	0.019	52.170	0.003	0.003	0.000	0.000	0.000	0.000
345	B	498	ILE	0	-0.002	-0.004	53.807	0.003	0.003	0.000	0.000	0.000	0.000
346	B	499	LEU	0	-0.018	0.006	50.828	0.002	0.002	0.000	0.000	0.000	0.000
347	B	500	MET	0	-0.024	-0.014	47.812	0.002	0.002	0.000	0.000	0.000	0.000
348	B	501	ALA	0	-0.007	-0.004	52.086	0.003	0.003	0.000	0.000	0.000	0.000
349	B	502	LEU	0	0.036	0.011	55.311	0.002	0.002	0.000	0.000	0.000	0.000
350	B	503	ALA	0	-0.012	0.000	51.714	0.002	0.002	0.000	0.000	0.000	0.000
351	B	504	HIS	0	0.005	0.003	52.822	0.002	0.002	0.000	0.000	0.000	0.000
352	B	505	ASP	-1	-0.773	-0.893	54.367	0.036	0.036	0.000	0.000	0.000	0.000
353	B	506	LEU	0	0.036	0.005	56.150	0.001	0.001	0.000	0.000	0.000	0.000
354	B	507	ASP	-1	-0.712	-0.827	53.051	0.066	0.066	0.000	0.000	0.000	0.000
355	B	508	LEU	0	-0.035	-0.009	55.769	0.003	0.003	0.000	0.000	0.000	0.000
356	B	509	MET	0	-0.058	0.005	58.402	0.000	0.000	0.000	0.000	0.000	0.000
357	B	510	ARG	1	0.880	0.934	53.966	-0.062	-0.062	0.000	0.000	0.000	0.000
358	B	511	CYS	0	-0.033	-0.023	58.400	0.002	0.002	0.000	0.000	0.000	0.000
359	B	512	TYR	0	-0.062	-0.034	60.349	-0.003	-0.003	0.000	0.000	0.000	0.000
360	B	513	ASP	-1	-0.770	-0.885	63.432	0.041	0.041	0.000	0.000	0.000	0.000
361	B	514	LYS	1	0.904	0.949	66.553	-0.045	-0.045	0.000	0.000	0.000	0.000
362	B	515	GLY	0	0.011	0.023	67.981	-0.001	-0.001	0.000	0.000	0.000	0.000
363	B	516	LYS	1	0.965	1.005	64.955	-0.041	-0.041	0.000	0.000	0.000	0.000
364	B	517	PHE	0	-0.003	-0.011	60.592	-0.001	-0.001	0.000	0.000	0.000	0.000
365	B	518	ASN	0	-0.014	-0.011	65.595	-0.002	-0.002	0.000	0.000	0.000	0.000
366	B	519	SER	0	-0.042	-0.047	67.938	-0.002	-0.002	0.000	0.000	0.000	0.000
367	B	520	LEU	0	-0.006	-0.012	65.605	-0.001	-0.001	0.000	0.000	0.000	0.000
368	B	521	LYS	1	0.846	0.945	61.026	-0.036	-0.036	0.000	0.000	0.000	0.000
369	B	522	MET	0	-0.014	0.008	63.703	-0.001	-0.001	0.000	0.000	0.000	0.000
370	B	523	LYS	1	0.958	0.979	65.540	-0.026	-0.026	0.000	0.000	0.000	0.000
371	B	524	ASP	-1	-0.889	-0.932	63.182	0.022	0.022	0.000	0.000	0.000	0.000
372	B	525	LEU	0	0.016	-0.003	60.411	-0.001	-0.001	0.000	0.000	0.000	0.000
373	B	526	VAL	0	0.023	0.003	63.676	-0.001	-0.001	0.000	0.000	0.000	0.000
374	B	527	ALA	0	-0.018	0.007	66.578	-0.001	-0.001	0.000	0.000	0.000	0.000
375	B	528	ARG	1	0.867	0.937	61.148	-0.021	-0.021	0.000	0.000	0.000	0.000
376	B	529	LEU	0	-0.056	-0.024	60.490	-0.001	-0.001	0.000	0.000	0.000	0.000
377	B	530	GLY	0	0.067	0.032	64.285	0.000	0.000	0.000	0.000	0.000	0.000
378	B	531	GLY	0	-0.033	-0.016	67.550	-0.001	-0.001	0.000	0.000	0.000	0.000
379	B	532	ASN	0	-0.003	0.001	66.169	0.002	0.002	0.000	0.000	0.000	0.000
380	B	533	GLU	-1	-0.894	-0.966	66.629	0.026	0.026	0.000	0.000	0.000	0.000
381	B	534	ASP	-1	-0.900	-0.940	67.027	0.028	0.028	0.000	0.000	0.000	0.000
382	B	535	ALA	0	-0.072	-0.033	62.804	0.002	0.002	0.000	0.000	0.000	0.000
383	B	536	ALA	0	0.043	0.007	62.182	0.002	0.002	0.000	0.000	0.000	0.000
384	B	537	LYS	1	0.914	0.967	62.522	-0.036	-0.036	0.000	0.000	0.000	0.000
385	B	538	LYS	1	0.950	0.984	59.756	-0.030	-0.030	0.000	0.000	0.000	0.000
386	B	539	LEU	0	-0.013	0.002	56.053	0.003	0.003	0.000	0.000	0.000	0.000
387	B	540	ALA	0	0.013	-0.011	57.942	0.003	0.003	0.000	0.000	0.000	0.000
388	B	541	ASP	-1	-0.842	-0.935	59.492	0.046	0.046	0.000	0.000	0.000	0.000
389	B	542	TYR	0	0.048	0.035	50.025	0.002	0.002	0.000	0.000	0.000	0.000
390	B	543	ALA	0	0.010	-0.004	54.689	0.004	0.004	0.000	0.000	0.000	0.000
391	B	544	HIS	1	0.858	0.915	55.423	-0.054	-0.054	0.000	0.000	0.000	0.000
392	B	545	ASP	-1	-0.898	-0.954	55.153	0.060	0.060	0.000	0.000	0.000	0.000
393	B	546	LEU	0	-0.040	-0.020	49.958	0.005	0.005	0.000	0.000	0.000	0.000
394	B	547	ILE	0	0.000	-0.010	51.772	0.005	0.005	0.000	0.000	0.000	0.000
395	B	548	VAL	0	-0.020	-0.005	53.818	0.004	0.004	0.000	0.000	0.000	0.000
396	B	549	ALA	0	-0.011	0.004	50.517	0.004	0.004	0.000	0.000	0.000	0.000
397	B	550	THR	0	-0.022	-0.023	48.039	0.005	0.005	0.000	0.000	0.000	0.000
398	B	551	GLY	0	-0.013	-0.021	50.324	0.003	0.003	0.000	0.000	0.000	0.000
399	B	552	ASP	-1	-0.809	-0.894	52.653	0.078	0.078	0.000	0.000	0.000	0.000
400	B	553	ARG	1	0.873	0.955	54.274	-0.068	-0.068	0.000	0.000	0.000	0.000
401	B	554	CYS	0	-0.053	-0.033	57.645	-0.002	-0.002	0.000	0.000	0.000	0.000
402	B	555	MET	0	0.012	0.015	60.135	0.000	0.000	0.000	0.000	0.000	0.000
403	B	556	GLY	0	-0.002	-0.003	62.591	-0.002	-0.002	0.000	0.000	0.000	0.000
404	B	557	TYR	0	-0.046	-0.063	61.992	-0.003	-0.003	0.000	0.000	0.000	0.000
405	B	558	GLY	0	0.018	0.014	63.349	0.002	0.002	0.000	0.000	0.000	0.000
406	B	559	VAL	0	0.030	0.007	63.131	-0.001	-0.001	0.000	0.000	0.000	0.000
407	B	560	THR	0	-0.004	0.016	62.720	0.001	0.001	0.000	0.000	0.000	0.000
408	B	561	GLN	0	-0.043	-0.025	56.962	-0.001	-0.001	0.000	0.000	0.000	0.000
409	B	562	ASP	-1	-0.817	-0.915	60.836	0.070	0.070	0.000	0.000	0.000	0.000
410	B	563	TYR	0	-0.001	-0.013	54.349	0.001	0.001	0.000	0.000	0.000	0.000
411	B	564	ASN	0	-0.004	0.013	54.542	0.003	0.003	0.000	0.000	0.000	0.000
412	B	565	TYR	0	0.059	0.010	53.485	0.005	0.005	0.000	0.000	0.000	0.000
413	B	566	SER	0	0.007	-0.010	51.223	0.005	0.005	0.000	0.000	0.000	0.000
414	B	567	LEU	0	-0.034	-0.001	48.995	0.006	0.006	0.000	0.000	0.000	0.000
415	B	568	PHE	0	0.022	0.009	48.944	0.005	0.005	0.000	0.000	0.000	0.000
416	B	569	GLY	0	0.008	0.002	48.237	0.002	0.002	0.000	0.000	0.000	0.000
417	B	570	LYS	1	0.926	0.958	45.181	-0.123	-0.123	0.000	0.000	0.000	0.000
418	B	571	CYS	0	-0.014	0.021	44.069	0.005	0.005	0.000	0.000	0.000	0.000
419	B	572	SER	0	-0.035	-0.032	44.240	0.000	0.000	0.000	0.000	0.000	0.000
420	B	573	LEU	0	-0.058	-0.030	42.349	0.001	0.001	0.000	0.000	0.000	0.000
421	B	574	ASP	-1	-0.842	-0.925	38.511	0.189	0.189	0.000	0.000	0.000	0.000
422	B	575	PRO	0	0.029	0.016	38.135	-0.008	-0.008	0.000	0.000	0.000	0.000
423	B	576	ASN	0	-0.011	0.002	36.165	-0.007	-0.007	0.000	0.000	0.000	0.000
424	B	577	GLU	-1	-0.916	-0.949	38.611	0.138	0.138	0.000	0.000	0.000	0.000
425	B	578	CYS	0	-0.039	-0.030	41.670	-0.011	-0.011	0.000	0.000	0.000	0.000
426	B	579	LEU	0	-0.030	-0.011	38.664	-0.008	-0.008	0.000	0.000	0.000	0.000
427	B	580	LYS	1	0.933	0.959	37.613	-0.167	-0.167	0.000	0.000	0.000	0.000
428	B	581	GLN	0	0.016	0.015	42.974	-0.011	-0.011	0.000	0.000	0.000	0.000
429	B	582	LEU	0	-0.023	0.004	45.166	-0.007	-0.007	0.000	0.000	0.000	0.000
430	B	583	GLN	0	-0.034	-0.022	40.891	-0.005	-0.005	0.000	0.000	0.000	0.000
431	B	584	SER	0	-0.086	-0.040	45.933	-0.004	-0.004	0.000	0.000	0.000	0.000
432	B	585	ILE	0	-0.001	0.009	48.335	-0.003	-0.003	0.000	0.000	0.000	0.000
433	B	586	PRO	0	-0.013	-0.011	50.573	-0.002	-0.002	0.000	0.000	0.000	0.000
434	B	587	LYS	1	0.931	0.970	46.742	-0.063	-0.063	0.000	0.000	0.000	0.000
435	B	588	PRO	0	-0.015	0.004	52.826	-0.001	-0.001	0.000	0.000	0.000	0.000
436	B	589	GLU	-1	-0.854	-0.902	55.648	0.029	0.029	0.000	0.000	0.000	0.000
437	B	590	THR	0	-0.104	-0.074	57.118	-0.002	-0.002	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(B:-5:ASN)