FMO DATABASE

FMODB ID: Z67YN

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	OptHSide
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	437
LigandCharge	CYM=-1
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-7672925.52084
FMO2-HF: Nuclear repulsion	7500707.212501
FMO2-HF: Total energy	-172218.308339
FMO2-MP2: Total energy	-172720.623379

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.
-4.249	1.317	1.215	-2.775	-4.007	-0.006

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 : 0.020 / 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	B	-3	TYR	0	0.015	-0.001	2.693	-5.819	-0.253	1.215	-2.775	-4.007	-0.006
4	B	-2	PHE	0	0.012	-0.011	5.495	0.429	0.429	0.000	0.000	0.000	0.000
5	B	-1	GLN	0	-0.016	-0.001	9.034	0.208	0.208	0.000	0.000	0.000	0.000
6	B	0	GLY	0	0.017	0.026	11.841	0.078	0.078	0.000	0.000	0.000	0.000
7	B	1	MET	0	-0.008	-0.011	14.292	0.036	0.036	0.000	0.000	0.000	0.000
8	B	2	VAL	0	-0.011	-0.004	16.861	0.056	0.056	0.000	0.000	0.000	0.000
9	B	3	THR	0	0.014	0.015	14.460	-0.049	-0.049	0.000	0.000	0.000	0.000
10	B	4	LYS	1	0.858	0.912	15.656	-0.257	-0.257	0.000	0.000	0.000	0.000
11	B	5	ILE	0	-0.014	0.015	18.704	0.001	0.001	0.000	0.000	0.000	0.000
12	B	6	ILE	0	-0.010	-0.021	21.505	0.012	0.012	0.000	0.000	0.000	0.000
13	B	7	TRP	0	-0.028	0.001	24.850	-0.013	-0.013	0.000	0.000	0.000	0.000
14	B	8	VAL	0	0.000	0.007	27.527	0.015	0.015	0.000	0.000	0.000	0.000
15	B	9	SER	0	0.007	-0.009	30.203	-0.016	-0.016	0.000	0.000	0.000	0.000
16	B	10	ASN	0	0.014	0.016	31.646	0.016	0.016	0.000	0.000	0.000	0.000
17	B	11	ASN	0	-0.004	-0.016	35.239	-0.003	-0.003	0.000	0.000	0.000	0.000
18	B	12	GLY	0	0.020	0.022	38.276	-0.005	-0.005	0.000	0.000	0.000	0.000
19	B	13	LYS	1	0.867	0.943	38.100	-0.019	-0.019	0.000	0.000	0.000	0.000
20	B	14	PRO	0	-0.011	-0.006	34.091	0.005	0.005	0.000	0.000	0.000	0.000
21	B	15	ASN	0	-0.007	-0.035	31.438	-0.012	-0.012	0.000	0.000	0.000	0.000
22	B	16	LEU	0	0.036	0.010	26.137	0.005	0.005	0.000	0.000	0.000	0.000
23	B	17	LYS	1	0.849	0.921	23.201	-0.166	-0.166	0.000	0.000	0.000	0.000
24	B	18	ILE	0	0.003	-0.006	22.172	-0.005	-0.005	0.000	0.000	0.000	0.000
25	B	19	GLU	-1	-0.835	-0.899	19.159	0.196	0.196	0.000	0.000	0.000	0.000
26	B	20	PHE	0	0.007	-0.021	17.978	-0.045	-0.045	0.000	0.000	0.000	0.000
27	B	21	VAL	0	-0.001	-0.007	12.569	0.070	0.070	0.000	0.000	0.000	0.000
28	B	22	SER	0	0.000	-0.017	15.026	0.113	0.113	0.000	0.000	0.000	0.000
29	B	23	GLU	-1	-0.817	-0.893	17.284	0.014	0.014	0.000	0.000	0.000	0.000
30	B	24	GLU	-1	-0.864	-0.924	19.276	-0.076	-0.076	0.000	0.000	0.000	0.000
31	B	25	GLU	-1	-0.807	-0.924	16.355	-0.196	-0.196	0.000	0.000	0.000	0.000
32	B	26	LYS	1	0.772	0.884	20.295	-0.038	-0.038	0.000	0.000	0.000	0.000
33	B	27	SER	0	-0.043	-0.035	22.496	0.005	0.005	0.000	0.000	0.000	0.000
34	B	28	ASN	0	-0.039	-0.020	22.255	-0.010	-0.010	0.000	0.000	0.000	0.000
35	B	29	PHE	0	0.048	0.024	23.120	0.001	0.001	0.000	0.000	0.000	0.000
36	B	30	PHE	0	-0.010	-0.017	25.085	0.006	0.006	0.000	0.000	0.000	0.000
37	B	31	LYS	1	0.880	0.938	28.073	0.090	0.090	0.000	0.000	0.000	0.000
38	B	32	GLU	-1	-0.824	-0.900	25.774	-0.211	-0.211	0.000	0.000	0.000	0.000
39	B	33	VAL	0	0.017	0.008	27.753	0.002	0.002	0.000	0.000	0.000	0.000
40	B	34	LYS	1	0.853	0.940	30.513	0.052	0.052	0.000	0.000	0.000	0.000
41	B	35	LYS	1	0.906	0.964	33.106	0.113	0.113	0.000	0.000	0.000	0.000
42	B	36	LYS	1	0.893	0.946	32.330	0.137	0.137	0.000	0.000	0.000	0.000
43	B	37	ALA	0	0.022	0.001	34.405	0.002	0.002	0.000	0.000	0.000	0.000
44	B	38	SER	0	-0.034	-0.033	36.432	0.008	0.008	0.000	0.000	0.000	0.000
45	B	39	GLU	-1	-0.863	-0.912	36.818	-0.117	-0.117	0.000	0.000	0.000	0.000
46	B	40	LEU	0	-0.027	-0.001	36.253	0.001	0.001	0.000	0.000	0.000	0.000
47	B	41	GLY	0	0.009	0.023	40.260	0.003	0.003	0.000	0.000	0.000	0.000
48	B	42	LEU	0	-0.028	-0.014	38.220	0.005	0.005	0.000	0.000	0.000	0.000
49	B	43	ASN	0	-0.006	-0.005	39.485	-0.002	-0.002	0.000	0.000	0.000	0.000
50	B	44	PHE	0	0.067	0.031	31.281	0.005	0.005	0.000	0.000	0.000	0.000
51	B	45	PRO	0	0.036	0.033	35.373	-0.001	-0.001	0.000	0.000	0.000	0.000
52	B	46	LEU	0	-0.044	-0.015	28.420	0.004	0.004	0.000	0.000	0.000	0.000
53	B	47	VAL	0	0.004	-0.014	31.551	-0.003	-0.003	0.000	0.000	0.000	0.000
54	B	48	GLN	0	-0.039	-0.026	29.025	-0.001	-0.001	0.000	0.000	0.000	0.000
55	B	49	GLY	0	0.042	0.014	27.852	0.005	0.005	0.000	0.000	0.000	0.000
56	B	50	SER	0	-0.011	-0.007	26.308	-0.004	-0.004	0.000	0.000	0.000	0.000
57	B	51	GLY	0	0.030	0.018	23.563	0.008	0.008	0.000	0.000	0.000	0.000
58	B	52	ASN	0	0.071	0.052	17.777	-0.037	-0.037	0.000	0.000	0.000	0.000
59	B	53	SER	0	0.011	-0.009	21.025	-0.001	-0.001	0.000	0.000	0.000	0.000
60	B	54	LEU	0	-0.059	-0.018	23.668	-0.003	-0.003	0.000	0.000	0.000	0.000
61	B	55	LEU	0	0.021	0.012	26.357	0.010	0.010	0.000	0.000	0.000	0.000
62	B	56	ILE	0	-0.033	-0.001	28.758	-0.010	-0.010	0.000	0.000	0.000	0.000
63	B	57	GLU	-1	-0.809	-0.891	31.366	0.028	0.028	0.000	0.000	0.000	0.000
64	B	58	ALA	0	0.028	0.012	34.693	-0.008	-0.008	0.000	0.000	0.000	0.000
65	B	59	SER	0	-0.053	-0.042	37.078	-0.001	-0.001	0.000	0.000	0.000	0.000
66	B	60	ASN	0	-0.048	-0.028	39.734	0.008	0.008	0.000	0.000	0.000	0.000
67	B	61	TYR	0	0.031	0.052	43.220	-0.004	-0.004	0.000	0.000	0.000	0.000
68	B	62	PRO	0	0.010	-0.014	45.550	0.004	0.004	0.000	0.000	0.000	0.000
69	B	63	ILE	0	0.003	-0.001	46.562	-0.003	-0.003	0.000	0.000	0.000	0.000
70	B	64	ASN	0	-0.021	-0.038	40.516	-0.007	-0.007	0.000	0.000	0.000	0.000
71	B	65	PRO	0	0.027	0.022	42.210	0.003	0.003	0.000	0.000	0.000	0.000
72	B	66	CYS	0	-0.049	-0.012	37.714	-0.003	-0.003	0.000	0.000	0.000	0.000
73	B	67	GLY	0	0.019	0.013	35.374	0.006	0.006	0.000	0.000	0.000	0.000
74	B	68	CYS	0	-0.065	-0.015	32.566	-0.007	-0.007	0.000	0.000	0.000	0.000
75	B	69	TYR	0	0.033	0.007	35.155	0.006	0.006	0.000	0.000	0.000	0.000
76	B	70	ILE	0	0.012	0.007	36.540	-0.004	-0.004	0.000	0.000	0.000	0.000
77	B	71	SER	0	-0.025	-0.017	36.386	-0.003	-0.003	0.000	0.000	0.000	0.000
78	B	72	PRO	0	0.047	0.003	38.740	0.006	0.006	0.000	0.000	0.000	0.000
79	B	73	GLY	0	0.034	0.012	38.914	-0.005	-0.005	0.000	0.000	0.000	0.000
80	B	74	GLY	0	-0.036	-0.024	37.319	0.003	0.003	0.000	0.000	0.000	0.000
81	B	75	LYS	1	0.849	0.927	33.772	0.052	0.052	0.000	0.000	0.000	0.000
82	B	76	LEU	0	0.037	0.046	29.424	-0.001	-0.001	0.000	0.000	0.000	0.000
83	B	77	ALA	0	0.018	0.009	32.519	-0.011	-0.011	0.000	0.000	0.000	0.000
84	B	78	ILE	0	0.001	-0.008	29.924	0.007	0.007	0.000	0.000	0.000	0.000
85	B	79	ASN	0	0.006	0.015	34.099	-0.014	-0.014	0.000	0.000	0.000	0.000
86	B	80	PHE	0	0.050	-0.007	30.113	0.002	0.002	0.000	0.000	0.000	0.000
87	B	81	GLY	0	0.031	0.027	35.904	-0.003	-0.003	0.000	0.000	0.000	0.000
88	B	82	LYS	1	0.865	0.920	38.111	0.082	0.082	0.000	0.000	0.000	0.000
89	B	83	VAL	0	0.086	0.044	36.117	-0.001	-0.001	0.000	0.000	0.000	0.000
90	B	84	GLU	-1	-0.836	-0.928	34.774	-0.121	-0.121	0.000	0.000	0.000	0.000
91	B	85	LEU	0	-0.037	-0.015	32.752	-0.010	-0.010	0.000	0.000	0.000	0.000
92	B	86	SER	0	-0.015	-0.010	31.416	-0.008	-0.008	0.000	0.000	0.000	0.000
93	B	87	HIS	0	-0.024	-0.024	29.770	-0.019	-0.019	0.000	0.000	0.000	0.000
94	B	88	PHE	0	-0.014	0.000	29.055	-0.019	-0.019	0.000	0.000	0.000	0.000
95	B	89	ILE	0	-0.014	-0.007	26.944	-0.012	-0.012	0.000	0.000	0.000	0.000
96	B	90	LEU	0	0.005	-0.001	25.338	-0.010	-0.010	0.000	0.000	0.000	0.000
97	B	91	PRO	0	-0.011	-0.004	23.389	-0.015	-0.015	0.000	0.000	0.000	0.000
98	B	92	LYS	1	0.836	0.921	21.580	0.191	0.191	0.000	0.000	0.000	0.000
99	B	93	VAL	0	-0.030	-0.016	20.570	-0.008	-0.008	0.000	0.000	0.000	0.000
100	B	94	GLY	0	0.019	0.015	19.640	-0.012	-0.012	0.000	0.000	0.000	0.000
101	B	95	VAL	0	-0.035	-0.011	20.635	-0.001	-0.001	0.000	0.000	0.000	0.000
102	B	96	LYS	1	0.976	0.972	19.777	0.434	0.434	0.000	0.000	0.000	0.000
103	B	97	THR	0	0.028	-0.011	24.940	0.014	0.014	0.000	0.000	0.000	0.000
104	B	98	GLU	-1	-0.812	-0.888	22.373	-0.158	-0.158	0.000	0.000	0.000	0.000
105	B	99	HIS	0	0.057	0.038	20.148	0.025	0.025	0.000	0.000	0.000	0.000
106	B	100	ALA	0	0.011	-0.009	25.356	0.026	0.026	0.000	0.000	0.000	0.000
107	B	101	GLU	-1	-0.820	-0.905	28.874	-0.078	-0.078	0.000	0.000	0.000	0.000
108	B	102	ILE	0	-0.030	-0.014	27.748	0.005	0.005	0.000	0.000	0.000	0.000
109	B	103	PHE	0	0.035	0.016	32.360	-0.010	-0.010	0.000	0.000	0.000	0.000
110	B	104	LYS	1	0.880	0.926	31.369	0.163	0.163	0.000	0.000	0.000	0.000
111	B	105	ASP	-1	-0.869	-0.923	36.246	-0.115	-0.115	0.000	0.000	0.000	0.000
112	B	106	HIS	0	0.010	0.010	37.793	0.006	0.006	0.000	0.000	0.000	0.000
113	B	107	ASN	0	-0.027	-0.016	37.083	-0.005	-0.005	0.000	0.000	0.000	0.000
114	B	108	THR	0	-0.065	-0.032	36.248	0.005	0.005	0.000	0.000	0.000	0.000
115	B	109	ILE	0	-0.028	0.001	30.193	-0.006	-0.006	0.000	0.000	0.000	0.000
116	B	110	PHE	0	0.000	-0.011	33.272	0.011	0.011	0.000	0.000	0.000	0.000
117	B	111	PHE	0	0.025	0.023	25.654	-0.012	-0.012	0.000	0.000	0.000	0.000
118	B	112	HIS	0	0.012	0.016	27.635	0.024	0.024	0.000	0.000	0.000	0.000
119	B	113	LYS	1	0.962	0.973	29.476	0.004	0.004	0.000	0.000	0.000	0.000
120	B	114	HIS	0	-0.044	-0.019	27.787	0.018	0.018	0.000	0.000	0.000	0.000
121	B	115	LYS	1	0.795	0.893	23.007	0.127	0.127	0.000	0.000	0.000	0.000
122	B	116	LEU	0	-0.033	-0.007	25.409	0.013	0.013	0.000	0.000	0.000	0.000
123	B	117	PRO	0	0.008	0.011	27.582	-0.003	-0.003	0.000	0.000	0.000	0.000
124	B	118	GLY	0	0.045	0.018	30.052	-0.003	-0.003	0.000	0.000	0.000	0.000
125	B	119	VAL	0	-0.025	-0.013	30.422	-0.002	-0.002	0.000	0.000	0.000	0.000
126	B	120	ASN	0	0.020	-0.001	28.441	-0.009	-0.009	0.000	0.000	0.000	0.000
127	B	121	SER	0	-0.071	-0.015	26.197	0.013	0.013	0.000	0.000	0.000	0.000
128	B	122	GLU	-1	-0.800	-0.909	20.101	0.233	0.233	0.000	0.000	0.000	0.000
129	B	123	LEU	0	-0.028	-0.007	19.700	-0.002	-0.002	0.000	0.000	0.000	0.000
130	B	124	THR	0	-0.005	-0.013	14.951	-0.029	-0.029	0.000	0.000	0.000	0.000
131	B	125	PHE	0	-0.026	-0.017	15.423	-0.039	-0.039	0.000	0.000	0.000	0.000
132	B	126	ILE	0	0.000	0.013	10.026	-0.103	-0.103	0.000	0.000	0.000	0.000
133	B	127	PRO	0	0.011	-0.015	8.244	0.125	0.125	0.000	0.000	0.000	0.000
134	B	128	THR	0	-0.059	-0.023	10.779	0.134	0.134	0.000	0.000	0.000	0.000
135	B	129	GLY	0	0.044	0.030	8.619	0.004	0.004	0.000	0.000	0.000	0.000
136	B	130	THR	0	-0.048	-0.042	7.479	0.110	0.110	0.000	0.000	0.000	0.000
137	B	131	PRO	0	-0.022	-0.004	7.822	0.498	0.498	0.000	0.000	0.000	0.000
138	B	132	VAL	0	0.025	0.022	6.125	0.032	0.032	0.000	0.000	0.000	0.000
139	B	133	ILE	0	-0.005	0.001	8.264	-0.325	-0.325	0.000	0.000	0.000	0.000
140	B	134	VAL	0	0.001	0.011	7.592	0.044	0.044	0.000	0.000	0.000	0.000
141	B	225	CYM	-1	-0.772	-0.793	60.547	0.024	0.024	0.000	0.000	0.000	0.000
142	B	226	TYR	0	0.009	-0.013	55.671	0.000	0.000	0.000	0.000	0.000	0.000
143	B	227	ILE	0	-0.031	-0.015	55.487	0.001	0.001	0.000	0.000	0.000	0.000
144	B	228	SER	0	-0.001	0.001	55.469	0.001	0.001	0.000	0.000	0.000	0.000
145	B	298	ASP	-1	-0.761	-0.886	41.783	0.040	0.040	0.000	0.000	0.000	0.000
146	B	299	TYR	0	-0.022	-0.030	37.141	0.000	0.000	0.000	0.000	0.000	0.000
147	B	300	LEU	0	0.001	0.007	38.636	0.001	0.001	0.000	0.000	0.000	0.000
148	B	301	LEU	0	0.003	0.014	37.042	0.006	0.006	0.000	0.000	0.000	0.000
149	B	302	SER	0	-0.076	-0.036	35.168	0.001	0.001	0.000	0.000	0.000	0.000
150	B	303	ALA	0	0.040	0.010	30.089	0.006	0.006	0.000	0.000	0.000	0.000
151	B	304	ASN	0	-0.035	-0.035	32.095	0.009	0.009	0.000	0.000	0.000	0.000
152	B	305	GLY	0	0.017	0.012	33.829	0.002	0.002	0.000	0.000	0.000	0.000
153	B	306	SER	0	0.043	0.019	32.812	0.005	0.005	0.000	0.000	0.000	0.000
154	B	307	LYS	1	0.898	0.954	27.368	-0.035	-0.035	0.000	0.000	0.000	0.000
155	B	308	ALA	0	-0.029	-0.008	32.652	0.003	0.003	0.000	0.000	0.000	0.000
156	B	309	ILE	0	0.002	-0.001	35.967	0.001	0.001	0.000	0.000	0.000	0.000
157	B	310	ASP	-1	-0.876	-0.938	32.284	0.120	0.120	0.000	0.000	0.000	0.000
158	B	311	PHE	0	-0.046	-0.014	33.680	0.004	0.004	0.000	0.000	0.000	0.000
159	B	312	VAL	0	0.005	-0.002	35.211	0.002	0.002	0.000	0.000	0.000	0.000
160	B	313	TRP	0	0.046	0.027	36.302	-0.004	-0.004	0.000	0.000	0.000	0.000
161	B	314	SER	0	-0.057	-0.038	34.473	0.007	0.007	0.000	0.000	0.000	0.000
162	B	315	ASN	0	-0.019	-0.023	34.185	0.008	0.008	0.000	0.000	0.000	0.000
163	B	316	PHE	0	-0.025	-0.008	37.701	-0.005	-0.005	0.000	0.000	0.000	0.000
164	B	317	LEU	0	-0.011	-0.010	41.451	0.001	0.001	0.000	0.000	0.000	0.000
165	B	318	LYS	1	0.927	0.992	35.371	-0.129	-0.129	0.000	0.000	0.000	0.000
166	B	319	HIS	0	-0.034	-0.004	38.238	0.005	0.005	0.000	0.000	0.000	0.000
167	B	320	PRO	0	0.008	-0.013	43.203	-0.005	-0.005	0.000	0.000	0.000	0.000
168	B	321	TYR	0	-0.039	-0.034	46.684	-0.002	-0.002	0.000	0.000	0.000	0.000
169	B	322	ASN	0	0.024	0.001	48.832	0.005	0.005	0.000	0.000	0.000	0.000
170	B	323	PRO	0	-0.006	-0.016	49.264	-0.004	-0.004	0.000	0.000	0.000	0.000
171	B	324	LYS	1	0.922	0.959	51.323	-0.049	-0.049	0.000	0.000	0.000	0.000
172	B	325	LEU	0	0.010	0.002	51.891	-0.003	-0.003	0.000	0.000	0.000	0.000
173	B	326	LYS	1	0.917	0.977	54.068	-0.058	-0.058	0.000	0.000	0.000	0.000
174	B	327	GLN	0	0.013	0.007	56.517	-0.002	-0.002	0.000	0.000	0.000	0.000
175	B	328	PRO	0	0.032	0.024	58.904	0.001	0.001	0.000	0.000	0.000	0.000
176	B	329	ASP	-1	-0.813	-0.878	60.140	0.030	0.030	0.000	0.000	0.000	0.000
177	B	330	ALA	0	0.046	-0.003	61.743	-0.001	-0.001	0.000	0.000	0.000	0.000
178	B	331	ASN	0	0.003	0.000	63.752	-0.001	-0.001	0.000	0.000	0.000	0.000
179	B	332	VAL	0	-0.005	-0.012	62.203	-0.001	-0.001	0.000	0.000	0.000	0.000
180	B	333	LYS	1	0.814	0.914	63.035	-0.037	-0.037	0.000	0.000	0.000	0.000
181	B	334	ALA	0	0.051	0.038	66.771	-0.001	-0.001	0.000	0.000	0.000	0.000
182	B	335	ALA	0	-0.049	-0.026	68.354	-0.001	-0.001	0.000	0.000	0.000	0.000
183	B	336	TRP	0	-0.025	-0.031	62.948	-0.001	-0.001	0.000	0.000	0.000	0.000
184	B	337	GLU	-1	-0.863	-0.932	69.166	0.028	0.028	0.000	0.000	0.000	0.000
185	B	338	LYS	1	0.907	0.972	71.884	-0.019	-0.019	0.000	0.000	0.000	0.000
186	B	339	HIS	1	0.800	0.910	71.391	-0.018	-0.018	0.000	0.000	0.000	0.000
187	B	340	ALA	0	0.042	0.018	73.380	0.001	0.001	0.000	0.000	0.000	0.000
188	B	341	ASP	-1	-0.882	-0.945	74.350	0.017	0.017	0.000	0.000	0.000	0.000
189	B	342	TRP	0	-0.094	-0.052	68.278	0.000	0.000	0.000	0.000	0.000	0.000
190	B	343	GLU	-1	-0.831	-0.894	67.293	0.027	0.027	0.000	0.000	0.000	0.000
191	B	344	HIS	0	0.039	0.017	67.440	0.001	0.001	0.000	0.000	0.000	0.000
192	B	345	TRP	0	0.009	-0.025	63.244	0.002	0.002	0.000	0.000	0.000	0.000
193	B	346	SER	0	0.046	0.009	62.947	0.001	0.001	0.000	0.000	0.000	0.000
194	B	347	ASN	0	-0.059	-0.036	62.178	0.003	0.003	0.000	0.000	0.000	0.000
195	B	348	MET	0	-0.122	-0.046	57.543	0.000	0.000	0.000	0.000	0.000	0.000
196	B	349	GLY	0	0.025	-0.005	57.509	0.002	0.002	0.000	0.000	0.000	0.000
197	B	350	GLN	0	-0.047	-0.002	58.163	0.003	0.003	0.000	0.000	0.000	0.000
198	B	351	ASP	-1	-0.811	-0.883	55.787	0.046	0.046	0.000	0.000	0.000	0.000
199	B	352	TRP	0	-0.009	0.003	51.604	0.001	0.001	0.000	0.000	0.000	0.000
200	B	353	SER	0	-0.036	-0.041	51.337	0.002	0.002	0.000	0.000	0.000	0.000
201	B	354	LEU	0	0.003	0.009	51.562	-0.003	-0.003	0.000	0.000	0.000	0.000
202	B	355	ASN	0	-0.003	0.007	51.331	0.007	0.007	0.000	0.000	0.000	0.000
203	B	356	THR	0	-0.005	-0.013	49.064	-0.002	-0.002	0.000	0.000	0.000	0.000
204	B	357	PRO	0	0.004	-0.012	49.988	0.003	0.003	0.000	0.000	0.000	0.000
205	B	358	SER	0	-0.018	0.002	45.116	0.002	0.002	0.000	0.000	0.000	0.000
206	B	359	GLY	0	0.038	0.027	45.078	0.007	0.007	0.000	0.000	0.000	0.000
207	B	360	LEU	0	-0.050	-0.009	46.874	-0.005	-0.005	0.000	0.000	0.000	0.000
208	B	361	VAL	0	0.015	0.005	46.914	0.003	0.003	0.000	0.000	0.000	0.000
209	B	362	PRO	0	0.005	0.010	44.986	-0.006	-0.006	0.000	0.000	0.000	0.000
210	B	363	ARG	1	0.882	0.935	45.848	-0.062	-0.062	0.000	0.000	0.000	0.000
211	B	364	PRO	0	-0.006	0.014	50.061	-0.001	-0.001	0.000	0.000	0.000	0.000
212	B	365	ASN	0	0.033	0.005	51.537	-0.001	-0.001	0.000	0.000	0.000	0.000
213	B	366	HIS	1	0.737	0.850	50.430	-0.044	-0.044	0.000	0.000	0.000	0.000
214	B	367	GLY	0	0.134	0.079	47.020	0.001	0.001	0.000	0.000	0.000	0.000
215	B	368	ILE	0	0.012	0.012	41.064	-0.005	-0.005	0.000	0.000	0.000	0.000
216	B	369	ALA	0	0.079	0.038	44.764	-0.002	-0.002	0.000	0.000	0.000	0.000
217	B	370	HIS	0	-0.041	-0.029	47.323	-0.005	-0.005	0.000	0.000	0.000	0.000
218	B	371	THR	0	-0.018	-0.022	43.921	-0.004	-0.004	0.000	0.000	0.000	0.000
219	B	372	LEU	0	0.019	-0.006	41.224	-0.004	-0.004	0.000	0.000	0.000	0.000
220	B	373	ARG	1	0.730	0.838	45.330	-0.053	-0.053	0.000	0.000	0.000	0.000
221	B	374	VAL	0	-0.007	-0.002	48.269	-0.003	-0.003	0.000	0.000	0.000	0.000
222	B	375	ALA	0	0.013	0.009	44.569	-0.004	-0.004	0.000	0.000	0.000	0.000
223	B	376	GLN	0	0.002	-0.001	44.923	-0.005	-0.005	0.000	0.000	0.000	0.000
224	B	377	LEU	0	0.020	0.005	47.396	-0.003	-0.003	0.000	0.000	0.000	0.000
225	B	378	VAL	0	-0.012	0.006	48.154	-0.003	-0.003	0.000	0.000	0.000	0.000
226	B	379	PRO	0	-0.006	-0.015	46.574	-0.003	-0.003	0.000	0.000	0.000	0.000
227	B	380	VAL	0	0.009	0.015	49.451	-0.002	-0.002	0.000	0.000	0.000	0.000
228	B	381	ILE	0	0.005	0.002	52.394	-0.002	-0.002	0.000	0.000	0.000	0.000
229	B	382	ALA	0	0.005	-0.002	51.746	-0.002	-0.002	0.000	0.000	0.000	0.000
230	B	383	GLU	-1	-0.777	-0.880	51.945	0.003	0.003	0.000	0.000	0.000	0.000
231	B	384	PHE	0	0.023	0.004	54.804	-0.001	-0.001	0.000	0.000	0.000	0.000
232	B	385	LEU	0	-0.016	-0.004	56.120	-0.001	-0.001	0.000	0.000	0.000	0.000
233	B	386	LYS	1	0.753	0.893	51.065	-0.004	-0.004	0.000	0.000	0.000	0.000
234	B	387	ALA	0	-0.026	-0.001	58.090	-0.002	-0.002	0.000	0.000	0.000	0.000
235	B	388	TYR	0	-0.027	-0.032	60.671	0.000	0.000	0.000	0.000	0.000	0.000
236	B	389	SER	0	-0.012	-0.011	60.796	-0.001	-0.001	0.000	0.000	0.000	0.000
237	B	390	GLY	0	0.001	0.009	63.207	0.000	0.000	0.000	0.000	0.000	0.000
238	B	391	ASP	-1	-0.794	-0.890	61.202	-0.005	-0.005	0.000	0.000	0.000	0.000
239	B	392	PRO	0	0.031	0.007	60.597	0.000	0.000	0.000	0.000	0.000	0.000
240	B	393	LYS	1	0.796	0.884	57.704	0.003	0.003	0.000	0.000	0.000	0.000
241	B	394	PHE	0	0.001	-0.011	56.150	0.000	0.000	0.000	0.000	0.000	0.000
242	B	395	GLN	0	-0.001	0.003	55.782	-0.001	-0.001	0.000	0.000	0.000	0.000
243	B	396	LYS	1	0.877	0.942	55.066	0.013	0.013	0.000	0.000	0.000	0.000
244	B	397	LEU	0	-0.011	0.022	50.955	-0.002	-0.002	0.000	0.000	0.000	0.000
245	B	398	THR	0	-0.014	-0.044	47.727	0.001	0.001	0.000	0.000	0.000	0.000
246	B	399	GLN	0	0.013	-0.015	42.559	0.002	0.002	0.000	0.000	0.000	0.000
247	B	400	LYS	1	0.957	0.974	38.676	0.026	0.026	0.000	0.000	0.000	0.000
248	B	401	GLU	-1	-0.826	-0.880	44.184	-0.012	-0.012	0.000	0.000	0.000	0.000
249	B	402	ILE	0	0.017	0.015	46.866	0.003	0.003	0.000	0.000	0.000	0.000
250	B	403	GLN	0	-0.019	-0.004	39.800	0.001	0.001	0.000	0.000	0.000	0.000
251	B	404	LYS	1	0.824	0.900	42.133	0.024	0.024	0.000	0.000	0.000	0.000
252	B	405	ALA	0	0.025	0.016	43.712	0.003	0.003	0.000	0.000	0.000	0.000
253	B	406	GLN	0	-0.030	-0.027	43.240	0.000	0.000	0.000	0.000	0.000	0.000
254	B	407	TYR	0	-0.020	-0.020	36.420	0.005	0.005	0.000	0.000	0.000	0.000
255	B	408	MET	0	-0.005	-0.004	42.042	0.003	0.003	0.000	0.000	0.000	0.000
256	B	409	MET	0	-0.001	0.019	44.123	0.001	0.001	0.000	0.000	0.000	0.000
257	B	410	LEU	0	-0.011	0.013	39.458	0.004	0.004	0.000	0.000	0.000	0.000
258	B	411	PHE	0	-0.018	-0.022	37.760	0.005	0.005	0.000	0.000	0.000	0.000
259	B	412	SER	0	-0.002	-0.001	43.681	-0.001	-0.001	0.000	0.000	0.000	0.000
260	B	413	VAL	0	0.019	-0.004	46.754	-0.002	-0.002	0.000	0.000	0.000	0.000
261	B	414	ILE	0	-0.032	-0.004	41.457	0.002	0.002	0.000	0.000	0.000	0.000
262	B	415	GLY	0	0.011	0.015	44.981	0.002	0.002	0.000	0.000	0.000	0.000
263	B	416	ARG	1	0.771	0.880	46.903	-0.036	-0.036	0.000	0.000	0.000	0.000
264	B	417	GLU	-1	-0.832	-0.899	48.092	0.044	0.044	0.000	0.000	0.000	0.000
265	B	418	ASN	0	-0.004	-0.051	50.194	0.001	0.001	0.000	0.000	0.000	0.000
266	B	419	ASP	-1	-0.726	-0.803	53.362	0.043	0.043	0.000	0.000	0.000	0.000
267	B	420	MET	0	0.016	0.075	55.556	-0.001	-0.001	0.000	0.000	0.000	0.000
268	B	421	SER	0	0.010	-0.008	57.588	-0.001	-0.001	0.000	0.000	0.000	0.000
269	B	422	TRP	0	0.050	0.012	57.650	0.000	0.000	0.000	0.000	0.000	0.000
270	B	423	THR	0	0.004	-0.013	60.613	-0.001	-0.001	0.000	0.000	0.000	0.000
271	B	424	ASP	-1	-0.785	-0.866	61.325	0.027	0.027	0.000	0.000	0.000	0.000
272	B	425	ALA	0	-0.013	-0.004	58.900	0.000	0.000	0.000	0.000	0.000	0.000
273	B	426	ASN	0	0.022	0.014	60.730	-0.001	-0.001	0.000	0.000	0.000	0.000
274	B	427	HIS	1	0.878	0.951	63.672	-0.020	-0.020	0.000	0.000	0.000	0.000
275	B	428	TYR	0	0.075	0.031	58.905	0.000	0.000	0.000	0.000	0.000	0.000
276	B	429	GLN	0	-0.037	-0.019	60.360	0.000	0.000	0.000	0.000	0.000	0.000
277	B	430	GLN	0	-0.064	-0.039	62.762	-0.001	-0.001	0.000	0.000	0.000	0.000
278	B	431	ALA	0	0.029	0.008	65.330	-0.001	-0.001	0.000	0.000	0.000	0.000
279	B	432	PHE	0	0.000	-0.011	59.384	0.000	0.000	0.000	0.000	0.000	0.000
280	B	433	LYS	1	0.878	0.946	64.104	-0.012	-0.012	0.000	0.000	0.000	0.000
281	B	434	GLU	-1	-0.854	-0.916	66.236	0.014	0.014	0.000	0.000	0.000	0.000
282	B	435	ALA	0	-0.016	-0.003	66.138	0.000	0.000	0.000	0.000	0.000	0.000
283	B	436	TYR	0	-0.067	-0.038	61.818	0.001	0.001	0.000	0.000	0.000	0.000
284	B	437	ASN	0	-0.022	-0.014	65.789	-0.001	-0.001	0.000	0.000	0.000	0.000
285	B	438	GLY	0	0.019	0.014	67.600	-0.001	-0.001	0.000	0.000	0.000	0.000
286	B	439	GLN	0	-0.032	0.001	59.302	-0.001	-0.001	0.000	0.000	0.000	0.000
287	B	440	TYR	0	0.012	-0.004	57.149	0.001	0.001	0.000	0.000	0.000	0.000
288	B	441	SER	0	0.001	0.004	58.261	0.000	0.000	0.000	0.000	0.000	0.000
289	B	442	LYS	1	0.905	0.954	50.264	-0.017	-0.017	0.000	0.000	0.000	0.000
290	B	443	HIS	0	0.053	0.024	56.811	0.003	0.003	0.000	0.000	0.000	0.000
291	B	444	ILE	0	0.072	0.025	54.294	0.000	0.000	0.000	0.000	0.000	0.000
292	B	445	TYR	0	0.017	-0.016	53.624	0.002	0.002	0.000	0.000	0.000	0.000
293	B	446	ALA	0	-0.007	0.005	53.129	-0.001	-0.001	0.000	0.000	0.000	0.000
294	B	447	THR	0	-0.022	-0.018	49.662	-0.002	-0.002	0.000	0.000	0.000	0.000
295	B	448	PHE	0	0.008	0.007	49.126	0.002	0.002	0.000	0.000	0.000	0.000
296	B	449	LYS	1	0.891	0.945	48.298	-0.004	-0.004	0.000	0.000	0.000	0.000
297	B	450	GLU	-1	-0.823	-0.901	46.206	0.012	0.012	0.000	0.000	0.000	0.000
298	B	451	ASN	0	-0.076	-0.047	44.729	-0.001	-0.001	0.000	0.000	0.000	0.000
299	B	452	ALA	0	0.028	0.004	43.399	0.002	0.002	0.000	0.000	0.000	0.000
300	B	453	GLN	0	-0.032	-0.025	42.915	0.001	0.001	0.000	0.000	0.000	0.000
301	B	454	LYS	1	0.876	0.938	40.827	-0.015	-0.015	0.000	0.000	0.000	0.000
302	B	455	GLY	0	0.015	0.006	38.874	0.001	0.001	0.000	0.000	0.000	0.000
303	B	456	PHE	0	0.004	-0.007	37.969	0.001	0.001	0.000	0.000	0.000	0.000
304	B	457	LEU	0	0.024	-0.001	37.946	-0.002	-0.002	0.000	0.000	0.000	0.000
305	B	458	ASN	0	-0.009	0.007	33.601	-0.009	-0.009	0.000	0.000	0.000	0.000
306	B	459	HIS	0	0.004	0.011	33.055	-0.008	-0.008	0.000	0.000	0.000	0.000
307	B	460	VAL	0	0.025	0.006	33.304	-0.003	-0.003	0.000	0.000	0.000	0.000
308	B	461	VAL	0	-0.044	-0.033	32.530	-0.008	-0.008	0.000	0.000	0.000	0.000
309	B	462	THR	0	-0.034	-0.005	28.260	-0.008	-0.008	0.000	0.000	0.000	0.000
310	B	463	ASN	0	-0.030	-0.016	28.590	0.003	0.003	0.000	0.000	0.000	0.000
311	B	464	LYS	1	0.921	0.946	30.405	0.060	0.060	0.000	0.000	0.000	0.000
312	B	465	SER	0	-0.021	-0.011	26.920	0.000	0.000	0.000	0.000	0.000	0.000
313	B	466	SER	0	0.065	0.030	28.246	-0.001	-0.001	0.000	0.000	0.000	0.000
314	B	467	LEU	0	0.014	0.025	30.588	0.003	0.003	0.000	0.000	0.000	0.000
315	B	468	ILE	0	-0.018	0.066	33.608	0.000	0.000	0.000	0.000	0.000	0.000
316	B	469	PRO	0	-0.014	-0.031	33.080	-0.008	-0.008	0.000	0.000	0.000	0.000
317	B	470	SER	0	-0.088	-0.057	33.696	0.005	0.005	0.000	0.000	0.000	0.000
318	B	471	LEU	0	-0.036	-0.013	36.006	0.005	0.005	0.000	0.000	0.000	0.000
319	B	472	PHE	0	0.003	-0.024	37.937	0.002	0.002	0.000	0.000	0.000	0.000
320	B	473	SER	0	-0.031	-0.030	38.589	-0.006	-0.006	0.000	0.000	0.000	0.000
321	B	474	ASP	-1	-0.782	-0.880	38.745	-0.054	-0.054	0.000	0.000	0.000	0.000
322	B	475	GLU	-1	-0.777	-0.897	35.601	-0.062	-0.062	0.000	0.000	0.000	0.000
323	B	476	SER	0	0.005	-0.010	39.591	0.004	0.004	0.000	0.000	0.000	0.000
324	B	477	GLU	-1	-0.829	-0.884	42.426	-0.021	-0.021	0.000	0.000	0.000	0.000
325	B	478	LEU	0	-0.018	-0.023	36.900	0.005	0.005	0.000	0.000	0.000	0.000
326	B	479	GLN	0	-0.052	-0.035	41.622	0.004	0.004	0.000	0.000	0.000	0.000
327	B	480	TYR	0	0.015	0.011	43.863	0.004	0.004	0.000	0.000	0.000	0.000
328	B	481	TRP	0	0.020	-0.019	43.821	0.005	0.005	0.000	0.000	0.000	0.000
329	B	482	ALA	0	-0.001	0.008	42.617	0.005	0.005	0.000	0.000	0.000	0.000
330	B	483	GLU	-1	-0.881	-0.914	44.533	-0.015	-0.015	0.000	0.000	0.000	0.000
331	B	484	ALA	0	-0.025	-0.009	48.043	0.003	0.003	0.000	0.000	0.000	0.000
332	B	485	LEU	0	-0.044	-0.010	43.953	0.003	0.003	0.000	0.000	0.000	0.000
333	B	486	ASP	-1	-0.823	-0.903	47.989	0.013	0.013	0.000	0.000	0.000	0.000
334	B	487	THR	0	-0.047	-0.024	49.742	0.004	0.004	0.000	0.000	0.000	0.000
335	B	488	GLY	0	-0.025	-0.020	50.748	-0.001	-0.001	0.000	0.000	0.000	0.000
336	B	489	LYS	1	0.797	0.884	52.089	-0.017	-0.017	0.000	0.000	0.000	0.000
337	B	490	PRO	0	0.019	0.013	50.123	0.000	0.000	0.000	0.000	0.000	0.000
338	B	491	GLY	0	0.024	0.016	52.115	0.000	0.000	0.000	0.000	0.000	0.000
339	B	492	ILE	0	-0.022	-0.023	51.054	-0.003	-0.003	0.000	0.000	0.000	0.000
340	B	493	SER	0	-0.026	0.006	55.382	0.002	0.002	0.000	0.000	0.000	0.000
341	B	494	SER	0	0.021	0.008	53.309	0.000	0.000	0.000	0.000	0.000	0.000
342	B	495	ALA	0	0.054	0.021	54.339	0.002	0.002	0.000	0.000	0.000	0.000
343	B	496	SER	0	0.054	0.014	50.064	0.001	0.001	0.000	0.000	0.000	0.000
344	B	497	GLY	0	0.036	0.012	52.174	0.003	0.003	0.000	0.000	0.000	0.000
345	B	498	ILE	0	0.006	-0.004	53.815	0.003	0.003	0.000	0.000	0.000	0.000
346	B	499	LEU	0	-0.015	0.010	50.948	0.002	0.002	0.000	0.000	0.000	0.000
347	B	500	MET	0	-0.020	-0.013	47.853	0.001	0.001	0.000	0.000	0.000	0.000
348	B	501	ALA	0	-0.008	-0.004	52.117	0.003	0.003	0.000	0.000	0.000	0.000
349	B	502	LEU	0	0.047	0.014	55.342	0.002	0.002	0.000	0.000	0.000	0.000
350	B	503	ALA	0	-0.025	-0.007	51.756	0.002	0.002	0.000	0.000	0.000	0.000
351	B	504	HIS	0	0.000	0.004	52.721	0.002	0.002	0.000	0.000	0.000	0.000
352	B	505	ASP	-1	-0.781	-0.881	54.417	0.020	0.020	0.000	0.000	0.000	0.000
353	B	506	LEU	0	0.040	0.014	56.378	0.001	0.001	0.000	0.000	0.000	0.000
354	B	507	ASP	-1	-0.706	-0.829	53.363	0.044	0.044	0.000	0.000	0.000	0.000
355	B	508	LEU	0	-0.028	-0.005	55.839	0.002	0.002	0.000	0.000	0.000	0.000
356	B	509	MET	0	-0.057	0.004	58.474	0.001	0.001	0.000	0.000	0.000	0.000
357	B	510	ARG	1	0.859	0.916	53.778	-0.040	-0.040	0.000	0.000	0.000	0.000
358	B	511	CYS	0	-0.042	-0.022	58.487	0.001	0.001	0.000	0.000	0.000	0.000
359	B	512	TYR	0	-0.110	-0.143	60.434	-0.002	-0.002	0.000	0.000	0.000	0.000
360	B	513	ASP	-1	-0.764	-0.877	63.511	0.027	0.027	0.000	0.000	0.000	0.000
361	B	514	LYS	1	0.914	0.948	66.748	-0.031	-0.031	0.000	0.000	0.000	0.000
362	B	515	GLY	0	0.013	0.024	68.062	-0.001	-0.001	0.000	0.000	0.000	0.000
363	B	516	LYS	1	0.915	0.973	64.202	-0.026	-0.026	0.000	0.000	0.000	0.000
364	B	517	PHE	0	-0.005	-0.015	60.647	-0.001	-0.001	0.000	0.000	0.000	0.000
365	B	518	ASN	0	-0.004	-0.007	65.663	-0.002	-0.002	0.000	0.000	0.000	0.000
366	B	519	SER	0	-0.045	-0.056	68.003	-0.002	-0.002	0.000	0.000	0.000	0.000
367	B	520	LEU	0	-0.003	-0.006	65.717	-0.001	-0.001	0.000	0.000	0.000	0.000
368	B	521	LYS	1	0.838	0.930	60.747	-0.021	-0.021	0.000	0.000	0.000	0.000
369	B	522	MET	0	-0.015	0.004	63.766	-0.001	-0.001	0.000	0.000	0.000	0.000
370	B	523	LYS	1	0.954	0.982	65.594	-0.016	-0.016	0.000	0.000	0.000	0.000
371	B	524	ASP	-1	-0.856	-0.901	63.379	0.009	0.009	0.000	0.000	0.000	0.000
372	B	525	LEU	0	0.015	-0.005	60.301	-0.001	-0.001	0.000	0.000	0.000	0.000
373	B	526	VAL	0	0.031	0.007	63.718	-0.001	-0.001	0.000	0.000	0.000	0.000
374	B	527	ALA	0	-0.020	0.006	66.619	-0.001	-0.001	0.000	0.000	0.000	0.000
375	B	528	ARG	1	0.831	0.905	61.048	-0.009	-0.009	0.000	0.000	0.000	0.000
376	B	529	LEU	0	-0.055	-0.026	60.412	-0.001	-0.001	0.000	0.000	0.000	0.000
377	B	530	GLY	0	0.058	0.027	64.314	0.000	0.000	0.000	0.000	0.000	0.000
378	B	531	GLY	0	-0.030	-0.013	67.574	0.000	0.000	0.000	0.000	0.000	0.000
379	B	532	ASN	0	-0.015	-0.001	66.247	0.002	0.002	0.000	0.000	0.000	0.000
380	B	533	GLU	-1	-0.883	-0.962	66.674	0.015	0.015	0.000	0.000	0.000	0.000
381	B	534	ASP	-1	-0.899	-0.940	67.082	0.017	0.017	0.000	0.000	0.000	0.000
382	B	535	ALA	0	-0.066	-0.029	62.890	0.002	0.002	0.000	0.000	0.000	0.000
383	B	536	ALA	0	0.043	0.003	62.234	0.001	0.001	0.000	0.000	0.000	0.000
384	B	537	LYS	1	0.860	0.913	62.581	-0.024	-0.024	0.000	0.000	0.000	0.000
385	B	538	LYS	1	0.890	0.952	59.971	-0.016	-0.016	0.000	0.000	0.000	0.000
386	B	539	LEU	0	-0.013	-0.001	56.107	0.002	0.002	0.000	0.000	0.000	0.000
387	B	540	ALA	0	0.017	-0.008	58.007	0.002	0.002	0.000	0.000	0.000	0.000
388	B	541	ASP	-1	-0.793	-0.862	59.568	0.030	0.030	0.000	0.000	0.000	0.000
389	B	542	TYR	0	0.033	0.025	50.234	0.001	0.001	0.000	0.000	0.000	0.000
390	B	543	ALA	0	0.010	0.001	54.765	0.003	0.003	0.000	0.000	0.000	0.000
391	B	544	HIS	1	0.837	0.894	55.506	-0.037	-0.037	0.000	0.000	0.000	0.000
392	B	545	ASP	-1	-0.855	-0.919	55.521	0.042	0.042	0.000	0.000	0.000	0.000
393	B	546	LEU	0	-0.026	-0.007	49.699	0.004	0.004	0.000	0.000	0.000	0.000
394	B	547	ILE	0	0.001	-0.013	51.868	0.004	0.004	0.000	0.000	0.000	0.000
395	B	548	VAL	0	-0.007	-0.004	53.922	0.003	0.003	0.000	0.000	0.000	0.000
396	B	549	ALA	0	-0.020	0.005	50.582	0.003	0.003	0.000	0.000	0.000	0.000
397	B	550	THR	0	-0.022	-0.021	48.112	0.003	0.003	0.000	0.000	0.000	0.000
398	B	551	GLY	0	-0.011	-0.019	50.433	0.003	0.003	0.000	0.000	0.000	0.000
399	B	552	ASP	-1	-0.792	-0.874	52.614	0.053	0.053	0.000	0.000	0.000	0.000
400	B	553	ARG	1	0.781	0.889	54.375	-0.047	-0.047	0.000	0.000	0.000	0.000
401	B	554	CYS	0	-0.045	-0.030	57.743	-0.002	-0.002	0.000	0.000	0.000	0.000
402	B	555	MET	0	0.011	0.013	60.233	0.000	0.000	0.000	0.000	0.000	0.000
403	B	556	GLY	0	-0.002	-0.002	62.665	-0.002	-0.002	0.000	0.000	0.000	0.000
404	B	557	TYR	0	-0.067	-0.091	61.974	-0.003	-0.003	0.000	0.000	0.000	0.000
405	B	558	GLY	0	0.029	0.024	63.439	0.002	0.002	0.000	0.000	0.000	0.000
406	B	559	VAL	0	0.001	-0.003	63.252	-0.001	-0.001	0.000	0.000	0.000	0.000
407	B	560	THR	0	-0.001	0.009	62.823	0.001	0.001	0.000	0.000	0.000	0.000
408	B	561	GLN	0	-0.044	-0.027	57.023	0.000	0.000	0.000	0.000	0.000	0.000
409	B	562	ASP	-1	-0.771	-0.866	60.455	0.051	0.051	0.000	0.000	0.000	0.000
410	B	563	TYR	0	-0.008	-0.019	53.991	0.000	0.000	0.000	0.000	0.000	0.000
411	B	564	ASN	0	-0.005	0.013	54.303	0.003	0.003	0.000	0.000	0.000	0.000
412	B	565	TYR	0	0.011	-0.035	53.362	0.004	0.004	0.000	0.000	0.000	0.000
413	B	566	SER	0	0.010	-0.009	51.105	0.004	0.004	0.000	0.000	0.000	0.000
414	B	567	LEU	0	-0.020	0.002	48.977	0.005	0.005	0.000	0.000	0.000	0.000
415	B	568	PHE	0	0.046	0.026	48.868	0.003	0.003	0.000	0.000	0.000	0.000
416	B	569	GLY	0	0.010	0.005	48.131	0.001	0.001	0.000	0.000	0.000	0.000
417	B	570	LYS	1	0.928	0.959	45.059	-0.094	-0.094	0.000	0.000	0.000	0.000
418	B	571	CYS	0	-0.039	-0.001	43.956	0.004	0.004	0.000	0.000	0.000	0.000
419	B	572	SER	0	-0.037	-0.036	44.279	-0.001	-0.001	0.000	0.000	0.000	0.000
420	B	573	LEU	0	-0.054	-0.029	42.355	0.000	0.000	0.000	0.000	0.000	0.000
421	B	574	ASP	-1	-0.828	-0.918	38.555	0.137	0.137	0.000	0.000	0.000	0.000
422	B	575	PRO	0	0.028	0.017	38.083	-0.006	-0.006	0.000	0.000	0.000	0.000
423	B	576	ASN	0	0.001	0.003	36.052	-0.005	-0.005	0.000	0.000	0.000	0.000
424	B	577	GLU	-1	-0.843	-0.900	38.720	0.100	0.100	0.000	0.000	0.000	0.000
425	B	578	CYS	0	-0.032	-0.019	41.781	-0.008	-0.008	0.000	0.000	0.000	0.000
426	B	579	LEU	0	-0.034	-0.016	39.014	-0.006	-0.006	0.000	0.000	0.000	0.000
427	B	580	LYS	1	0.873	0.929	39.021	-0.121	-0.121	0.000	0.000	0.000	0.000
428	B	581	GLN	0	-0.031	-0.012	43.079	-0.008	-0.008	0.000	0.000	0.000	0.000
429	B	582	LEU	0	-0.027	-0.001	45.213	-0.005	-0.005	0.000	0.000	0.000	0.000
430	B	583	GLN	0	-0.037	-0.026	40.807	-0.003	-0.003	0.000	0.000	0.000	0.000
431	B	584	SER	0	-0.074	-0.032	46.022	-0.003	-0.003	0.000	0.000	0.000	0.000
432	B	585	ILE	0	-0.014	0.000	48.435	-0.002	-0.002	0.000	0.000	0.000	0.000
433	B	586	PRO	0	0.005	-0.002	50.655	-0.002	-0.002	0.000	0.000	0.000	0.000
434	B	587	LYS	1	0.889	0.944	46.901	-0.039	-0.039	0.000	0.000	0.000	0.000
435	B	588	PRO	0	-0.022	-0.001	52.894	-0.001	-0.001	0.000	0.000	0.000	0.000
436	B	589	GLU	-1	-0.832	-0.893	55.702	0.014	0.014	0.000	0.000	0.000	0.000
437	B	590	THR	0	-0.070	-0.048	57.194	-0.001	-0.001	0.000	0.000	0.000	0.000

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