FMO DATABASE

FMODB ID: R9Q58

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

FMO calculation

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

Total energy (hartree)

FMO2-HF: Electronic energy	-7695148.79718
FMO2-HF: Nuclear repulsion	7522930.100129
FMO2-HF: Total energy	-172218.69705
FMO2-MP2: Total energy	-172721.177563

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.
-5.902	-0.018999999999999	1.964	-3.162	-4.685	-0.013

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 : 0.018 / 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	0.018	0.000	2.659	-7.749	-1.901	1.965	-3.162	-4.652	-0.013
4	B	-2	PHE	0	-0.002	-0.014	5.377	0.599	0.634	-0.001	0.000	-0.033	0.000
5	B	-1	GLN	0	-0.002	-0.002	9.048	0.045	0.045	0.000	0.000	0.000	0.000
6	B	0	GLY	0	0.006	0.025	12.094	0.107	0.107	0.000	0.000	0.000	0.000
7	B	1	MET	0	-0.004	-0.010	14.454	0.022	0.022	0.000	0.000	0.000	0.000
8	B	2	VAL	0	-0.011	0.003	16.871	0.052	0.052	0.000	0.000	0.000	0.000
9	B	3	THR	0	0.036	0.014	14.091	-0.061	-0.061	0.000	0.000	0.000	0.000
10	B	4	LYS	1	0.808	0.889	15.441	-0.153	-0.153	0.000	0.000	0.000	0.000
11	B	5	ILE	0	-0.025	0.004	18.557	-0.005	-0.005	0.000	0.000	0.000	0.000
12	B	6	ILE	0	0.022	0.000	21.688	0.015	0.015	0.000	0.000	0.000	0.000
13	B	7	TRP	0	-0.039	0.004	24.831	-0.011	-0.011	0.000	0.000	0.000	0.000
14	B	8	VAL	0	-0.002	0.002	27.580	0.017	0.017	0.000	0.000	0.000	0.000
15	B	9	SER	0	-0.006	-0.016	30.286	-0.015	-0.015	0.000	0.000	0.000	0.000
16	B	10	ASN	0	0.036	0.020	31.606	0.016	0.016	0.000	0.000	0.000	0.000
17	B	11	ASN	0	-0.020	-0.025	35.272	-0.001	-0.001	0.000	0.000	0.000	0.000
18	B	12	GLY	0	0.047	0.035	38.117	-0.002	-0.002	0.000	0.000	0.000	0.000
19	B	13	LYS	1	0.817	0.915	37.816	0.013	0.013	0.000	0.000	0.000	0.000
20	B	14	PRO	0	-0.030	-0.003	34.316	0.004	0.004	0.000	0.000	0.000	0.000
21	B	15	ASN	0	0.011	-0.029	31.203	-0.010	-0.010	0.000	0.000	0.000	0.000
22	B	16	LEU	0	0.035	0.018	25.830	0.004	0.004	0.000	0.000	0.000	0.000
23	B	17	LYS	1	0.847	0.920	23.019	-0.087	-0.087	0.000	0.000	0.000	0.000
24	B	18	ILE	0	0.007	-0.006	21.980	-0.010	-0.010	0.000	0.000	0.000	0.000
25	B	19	GLU	-1	-0.830	-0.905	18.982	0.105	0.105	0.000	0.000	0.000	0.000
26	B	20	PHE	0	0.005	-0.012	17.770	-0.046	-0.046	0.000	0.000	0.000	0.000
27	B	21	VAL	0	0.010	-0.002	12.434	0.072	0.072	0.000	0.000	0.000	0.000
28	B	22	SER	0	-0.002	-0.023	14.946	0.105	0.105	0.000	0.000	0.000	0.000
29	B	23	GLU	-1	-0.787	-0.873	17.514	-0.037	-0.037	0.000	0.000	0.000	0.000
30	B	24	GLU	-1	-0.844	-0.887	19.101	-0.164	-0.164	0.000	0.000	0.000	0.000
31	B	25	GLU	-1	-0.803	-0.923	16.393	-0.324	-0.324	0.000	0.000	0.000	0.000
32	B	26	LYS	1	0.800	0.893	20.269	0.034	0.034	0.000	0.000	0.000	0.000
33	B	27	SER	0	-0.036	-0.040	22.537	0.013	0.013	0.000	0.000	0.000	0.000
34	B	28	ASN	0	-0.057	-0.031	22.277	-0.008	-0.008	0.000	0.000	0.000	0.000
35	B	29	PHE	0	0.069	0.029	22.991	0.014	0.014	0.000	0.000	0.000	0.000
36	B	30	PHE	0	-0.015	-0.017	25.069	0.014	0.014	0.000	0.000	0.000	0.000
37	B	31	LYS	1	0.869	0.936	27.962	0.142	0.142	0.000	0.000	0.000	0.000
38	B	32	GLU	-1	-0.816	-0.899	25.751	-0.273	-0.273	0.000	0.000	0.000	0.000
39	B	33	VAL	0	0.005	0.003	27.571	0.007	0.007	0.000	0.000	0.000	0.000
40	B	34	LYS	1	0.829	0.914	30.369	0.092	0.092	0.000	0.000	0.000	0.000
41	B	35	LYS	1	0.911	0.972	32.961	0.150	0.150	0.000	0.000	0.000	0.000
42	B	36	LYS	1	0.891	0.937	32.431	0.173	0.173	0.000	0.000	0.000	0.000
43	B	37	ALA	0	0.027	0.003	34.328	0.004	0.004	0.000	0.000	0.000	0.000
44	B	38	SER	0	-0.020	-0.025	36.143	0.010	0.010	0.000	0.000	0.000	0.000
45	B	39	GLU	-1	-0.871	-0.923	36.567	-0.151	-0.151	0.000	0.000	0.000	0.000
46	B	40	LEU	0	-0.039	-0.002	35.936	0.001	0.001	0.000	0.000	0.000	0.000
47	B	41	GLY	0	0.012	0.024	39.900	0.004	0.004	0.000	0.000	0.000	0.000
48	B	42	LEU	0	-0.036	-0.020	37.924	0.006	0.006	0.000	0.000	0.000	0.000
49	B	43	ASN	0	0.019	0.011	38.833	-0.005	-0.005	0.000	0.000	0.000	0.000
50	B	44	PHE	0	0.073	0.031	31.012	0.005	0.005	0.000	0.000	0.000	0.000
51	B	45	PRO	0	0.001	0.022	35.361	-0.003	-0.003	0.000	0.000	0.000	0.000
52	B	46	LEU	0	-0.016	-0.005	28.053	0.005	0.005	0.000	0.000	0.000	0.000
53	B	47	VAL	0	-0.007	-0.010	31.037	0.001	0.001	0.000	0.000	0.000	0.000
54	B	48	GLN	0	-0.017	-0.021	28.542	-0.005	-0.005	0.000	0.000	0.000	0.000
55	B	49	GLY	0	0.019	-0.001	27.420	0.009	0.009	0.000	0.000	0.000	0.000
56	B	50	SER	0	0.015	0.003	25.824	-0.006	-0.006	0.000	0.000	0.000	0.000
57	B	51	GLY	0	0.047	0.029	23.082	0.008	0.008	0.000	0.000	0.000	0.000
58	B	52	ASN	0	0.040	0.048	17.232	-0.011	-0.011	0.000	0.000	0.000	0.000
59	B	53	SER	0	-0.020	-0.023	21.063	-0.021	-0.021	0.000	0.000	0.000	0.000
60	B	54	LEU	0	-0.060	-0.018	23.619	-0.003	-0.003	0.000	0.000	0.000	0.000
61	B	55	LEU	0	0.013	-0.004	26.213	0.012	0.012	0.000	0.000	0.000	0.000
62	B	56	ILE	0	-0.028	0.002	28.665	-0.010	-0.010	0.000	0.000	0.000	0.000
63	B	57	GLU	-1	-0.790	-0.872	31.136	-0.006	-0.006	0.000	0.000	0.000	0.000
64	B	58	ALA	0	0.005	-0.005	34.344	-0.009	-0.009	0.000	0.000	0.000	0.000
65	B	59	SER	0	-0.039	-0.036	36.732	0.002	0.002	0.000	0.000	0.000	0.000
66	B	60	ASN	0	-0.035	-0.015	39.504	0.009	0.009	0.000	0.000	0.000	0.000
67	B	61	TYR	0	0.027	0.038	43.072	-0.003	-0.003	0.000	0.000	0.000	0.000
68	B	62	PRO	0	0.017	-0.005	45.232	0.004	0.004	0.000	0.000	0.000	0.000
69	B	63	ILE	0	-0.012	-0.004	46.588	-0.004	-0.004	0.000	0.000	0.000	0.000
70	B	64	ASN	0	0.003	-0.022	40.188	-0.007	-0.007	0.000	0.000	0.000	0.000
71	B	65	PRO	0	0.023	0.019	41.982	0.003	0.003	0.000	0.000	0.000	0.000
72	B	66	CYS	0	-0.052	-0.003	37.723	-0.004	-0.004	0.000	0.000	0.000	0.000
73	B	67	GLY	0	0.022	0.000	35.328	0.006	0.006	0.000	0.000	0.000	0.000
74	B	68	CYS	0	-0.074	-0.015	32.242	-0.009	-0.009	0.000	0.000	0.000	0.000
75	B	69	TYR	0	0.024	0.002	34.870	0.008	0.008	0.000	0.000	0.000	0.000
76	B	70	ILE	0	0.028	0.017	35.989	-0.004	-0.004	0.000	0.000	0.000	0.000
77	B	71	SER	0	-0.011	-0.003	36.315	-0.002	-0.002	0.000	0.000	0.000	0.000
78	B	72	PRO	0	0.055	0.002	38.782	0.005	0.005	0.000	0.000	0.000	0.000
79	B	73	GLY	0	0.033	0.018	38.988	-0.006	-0.006	0.000	0.000	0.000	0.000
80	B	74	GLY	0	-0.037	-0.019	37.408	0.004	0.004	0.000	0.000	0.000	0.000
81	B	75	LYS	1	0.870	0.936	33.654	0.080	0.080	0.000	0.000	0.000	0.000
82	B	76	LEU	0	0.032	0.038	29.289	0.001	0.001	0.000	0.000	0.000	0.000
83	B	77	ALA	0	-0.004	-0.002	32.539	-0.012	-0.012	0.000	0.000	0.000	0.000
84	B	78	ILE	0	0.005	-0.005	29.764	0.008	0.008	0.000	0.000	0.000	0.000
85	B	79	ASN	0	-0.002	0.016	33.958	-0.010	-0.010	0.000	0.000	0.000	0.000
86	B	80	PHE	0	0.045	-0.011	30.167	0.002	0.002	0.000	0.000	0.000	0.000
87	B	81	GLY	0	0.058	0.032	35.777	-0.005	-0.005	0.000	0.000	0.000	0.000
88	B	82	LYS	1	0.830	0.898	37.995	0.113	0.113	0.000	0.000	0.000	0.000
89	B	83	VAL	0	0.071	0.046	35.936	-0.004	-0.004	0.000	0.000	0.000	0.000
90	B	84	GLU	-1	-0.808	-0.917	34.675	-0.149	-0.149	0.000	0.000	0.000	0.000
91	B	85	LEU	0	-0.027	-0.009	32.561	-0.013	-0.013	0.000	0.000	0.000	0.000
92	B	86	SER	0	-0.035	-0.018	31.343	-0.012	-0.012	0.000	0.000	0.000	0.000
93	B	87	HIS	0	-0.015	-0.020	29.683	-0.023	-0.023	0.000	0.000	0.000	0.000
94	B	88	PHE	0	-0.017	-0.003	28.857	-0.023	-0.023	0.000	0.000	0.000	0.000
95	B	89	ILE	0	-0.016	-0.004	26.841	-0.016	-0.016	0.000	0.000	0.000	0.000
96	B	90	LEU	0	0.001	-0.004	25.177	-0.019	-0.019	0.000	0.000	0.000	0.000
97	B	91	PRO	0	-0.002	-0.004	23.101	-0.020	-0.020	0.000	0.000	0.000	0.000
98	B	92	LYS	1	0.812	0.907	21.333	0.248	0.248	0.000	0.000	0.000	0.000
99	B	93	VAL	0	-0.017	-0.021	20.522	-0.010	-0.010	0.000	0.000	0.000	0.000
100	B	94	GLY	0	0.021	0.024	19.498	-0.013	-0.013	0.000	0.000	0.000	0.000
101	B	95	VAL	0	-0.037	-0.010	20.451	-0.009	-0.009	0.000	0.000	0.000	0.000
102	B	96	LYS	1	0.971	0.964	19.695	0.504	0.504	0.000	0.000	0.000	0.000
103	B	97	THR	0	0.051	0.008	25.038	0.014	0.014	0.000	0.000	0.000	0.000
104	B	98	GLU	-1	-0.813	-0.881	22.154	-0.220	-0.220	0.000	0.000	0.000	0.000
105	B	99	HIS	0	0.038	0.021	20.500	0.031	0.031	0.000	0.000	0.000	0.000
106	B	100	ALA	0	0.018	-0.002	25.515	0.027	0.027	0.000	0.000	0.000	0.000
107	B	101	GLU	-1	-0.826	-0.894	29.045	-0.107	-0.107	0.000	0.000	0.000	0.000
108	B	102	ILE	0	-0.059	-0.023	27.478	0.005	0.005	0.000	0.000	0.000	0.000
109	B	103	PHE	0	0.045	0.018	32.118	-0.010	-0.010	0.000	0.000	0.000	0.000
110	B	104	LYS	1	0.859	0.919	31.251	0.196	0.196	0.000	0.000	0.000	0.000
111	B	105	ASP	-1	-0.872	-0.924	36.328	-0.140	-0.140	0.000	0.000	0.000	0.000
112	B	106	HIS	0	0.018	0.009	37.800	0.007	0.007	0.000	0.000	0.000	0.000
113	B	107	ASN	0	-0.016	-0.002	37.255	-0.007	-0.007	0.000	0.000	0.000	0.000
114	B	108	THR	0	-0.047	-0.035	36.265	0.005	0.005	0.000	0.000	0.000	0.000
115	B	109	ILE	0	-0.012	0.009	30.488	-0.005	-0.005	0.000	0.000	0.000	0.000
116	B	110	PHE	0	0.014	-0.005	33.208	0.010	0.010	0.000	0.000	0.000	0.000
117	B	111	PHE	0	0.018	0.004	25.733	-0.013	-0.013	0.000	0.000	0.000	0.000
118	B	112	HIS	0	0.003	0.001	27.633	0.028	0.028	0.000	0.000	0.000	0.000
119	B	113	LYS	1	0.942	0.955	29.055	0.026	0.026	0.000	0.000	0.000	0.000
120	B	114	HIS	0	-0.046	-0.015	27.703	0.015	0.015	0.000	0.000	0.000	0.000
121	B	115	LYS	1	0.798	0.893	22.875	0.184	0.184	0.000	0.000	0.000	0.000
122	B	116	LEU	0	-0.013	0.004	25.166	0.008	0.008	0.000	0.000	0.000	0.000
123	B	117	PRO	0	0.007	0.003	27.394	-0.001	-0.001	0.000	0.000	0.000	0.000
124	B	118	GLY	0	0.014	0.000	29.943	0.003	0.003	0.000	0.000	0.000	0.000
125	B	119	VAL	0	-0.015	-0.001	30.096	-0.001	-0.001	0.000	0.000	0.000	0.000
126	B	120	ASN	0	-0.001	-0.002	28.844	-0.007	-0.007	0.000	0.000	0.000	0.000
127	B	121	SER	0	-0.028	-0.004	26.099	0.011	0.011	0.000	0.000	0.000	0.000
128	B	122	GLU	-1	-0.805	-0.906	19.477	0.136	0.136	0.000	0.000	0.000	0.000
129	B	123	LEU	0	-0.014	0.005	19.593	-0.001	-0.001	0.000	0.000	0.000	0.000
130	B	124	THR	0	-0.010	-0.014	14.900	-0.029	-0.029	0.000	0.000	0.000	0.000
131	B	125	PHE	0	-0.023	-0.013	15.234	-0.020	-0.020	0.000	0.000	0.000	0.000
132	B	126	ILE	0	0.018	0.022	9.454	-0.144	-0.144	0.000	0.000	0.000	0.000
133	B	127	PRO	0	0.005	-0.018	8.218	0.165	0.165	0.000	0.000	0.000	0.000
134	B	128	THR	0	-0.067	-0.030	10.627	0.182	0.182	0.000	0.000	0.000	0.000
135	B	129	GLY	0	0.059	0.042	8.922	-0.005	-0.005	0.000	0.000	0.000	0.000
136	B	130	THR	0	-0.046	-0.042	7.168	0.298	0.298	0.000	0.000	0.000	0.000
137	B	131	PRO	0	-0.019	-0.001	7.390	0.308	0.308	0.000	0.000	0.000	0.000
138	B	132	VAL	0	0.009	0.013	5.793	0.195	0.195	0.000	0.000	0.000	0.000
139	B	133	ILE	0	0.001	0.001	8.368	-0.425	-0.425	0.000	0.000	0.000	0.000
140	B	134	VAL	0	0.000	0.012	7.375	0.126	0.126	0.000	0.000	0.000	0.000
141	B	225	CYM	-1	-0.728	-0.738	60.400	0.015	0.015	0.000	0.000	0.000	0.000
142	B	226	TYR	0	0.004	-0.021	55.550	0.000	0.000	0.000	0.000	0.000	0.000
143	B	227	ILE	0	-0.019	-0.011	55.161	0.001	0.001	0.000	0.000	0.000	0.000
144	B	228	SER	0	-0.018	-0.009	54.913	0.001	0.001	0.000	0.000	0.000	0.000
145	B	298	ASP	-1	-0.716	-0.841	41.765	0.017	0.017	0.000	0.000	0.000	0.000
146	B	299	TYR	0	-0.006	-0.021	36.788	-0.001	-0.001	0.000	0.000	0.000	0.000
147	B	300	LEU	0	0.016	0.018	38.317	0.000	0.000	0.000	0.000	0.000	0.000
148	B	301	LEU	0	0.000	0.010	36.960	0.005	0.005	0.000	0.000	0.000	0.000
149	B	302	SER	0	-0.048	-0.023	34.753	-0.002	-0.002	0.000	0.000	0.000	0.000
150	B	303	ALA	0	0.019	0.002	29.640	0.007	0.007	0.000	0.000	0.000	0.000
151	B	304	ASN	0	-0.031	-0.033	31.655	0.006	0.006	0.000	0.000	0.000	0.000
152	B	305	GLY	0	-0.002	0.011	33.603	0.003	0.003	0.000	0.000	0.000	0.000
153	B	306	SER	0	0.014	-0.002	32.209	0.005	0.005	0.000	0.000	0.000	0.000
154	B	307	LYS	1	0.863	0.917	27.279	0.017	0.017	0.000	0.000	0.000	0.000
155	B	308	ALA	0	-0.020	0.011	32.273	0.002	0.002	0.000	0.000	0.000	0.000
156	B	309	ILE	0	0.018	0.003	35.826	0.003	0.003	0.000	0.000	0.000	0.000
157	B	310	ASP	-1	-0.851	-0.924	32.537	0.087	0.087	0.000	0.000	0.000	0.000
158	B	311	PHE	0	-0.017	-0.005	33.507	0.006	0.006	0.000	0.000	0.000	0.000
159	B	312	VAL	0	-0.008	-0.006	34.900	0.003	0.003	0.000	0.000	0.000	0.000
160	B	313	TRP	0	0.033	0.020	36.237	-0.002	-0.002	0.000	0.000	0.000	0.000
161	B	314	SER	0	-0.015	-0.021	34.283	0.008	0.008	0.000	0.000	0.000	0.000
162	B	315	ASN	0	-0.025	-0.019	33.707	0.008	0.008	0.000	0.000	0.000	0.000
163	B	316	PHE	0	-0.022	-0.008	37.414	-0.004	-0.004	0.000	0.000	0.000	0.000
164	B	317	LEU	0	-0.005	-0.009	41.196	0.002	0.002	0.000	0.000	0.000	0.000
165	B	318	LYS	1	0.891	0.972	34.739	-0.110	-0.110	0.000	0.000	0.000	0.000
166	B	319	HIS	0	-0.019	0.000	37.943	0.007	0.007	0.000	0.000	0.000	0.000
167	B	320	PRO	0	0.006	-0.012	43.044	-0.005	-0.005	0.000	0.000	0.000	0.000
168	B	321	TYR	0	-0.019	-0.010	46.471	-0.002	-0.002	0.000	0.000	0.000	0.000
169	B	322	ASN	0	0.006	-0.004	48.544	0.006	0.006	0.000	0.000	0.000	0.000
170	B	323	PRO	0	0.012	-0.013	48.921	-0.003	-0.003	0.000	0.000	0.000	0.000
171	B	324	LYS	1	0.913	0.952	50.953	-0.044	-0.044	0.000	0.000	0.000	0.000
172	B	325	LEU	0	0.018	0.008	51.364	-0.003	-0.003	0.000	0.000	0.000	0.000
173	B	326	LYS	1	0.892	0.969	54.261	-0.050	-0.050	0.000	0.000	0.000	0.000
174	B	327	GLN	0	0.014	0.008	56.021	-0.002	-0.002	0.000	0.000	0.000	0.000
175	B	328	PRO	0	0.049	0.027	58.395	0.000	0.000	0.000	0.000	0.000	0.000
176	B	329	ASP	-1	-0.815	-0.880	59.897	0.026	0.026	0.000	0.000	0.000	0.000
177	B	330	ALA	0	0.050	0.004	61.451	-0.001	-0.001	0.000	0.000	0.000	0.000
178	B	331	ASN	0	-0.004	0.007	63.410	-0.001	-0.001	0.000	0.000	0.000	0.000
179	B	332	VAL	0	0.012	0.000	61.874	-0.001	-0.001	0.000	0.000	0.000	0.000
180	B	333	LYS	1	0.767	0.891	62.658	-0.033	-0.033	0.000	0.000	0.000	0.000
181	B	334	ALA	0	0.066	0.037	66.408	-0.001	-0.001	0.000	0.000	0.000	0.000
182	B	335	ALA	0	-0.075	-0.033	67.640	-0.001	-0.001	0.000	0.000	0.000	0.000
183	B	336	TRP	0	-0.017	-0.039	62.444	-0.001	-0.001	0.000	0.000	0.000	0.000
184	B	337	GLU	-1	-0.851	-0.922	68.726	0.024	0.024	0.000	0.000	0.000	0.000
185	B	338	LYS	1	0.878	0.963	71.501	-0.015	-0.015	0.000	0.000	0.000	0.000
186	B	339	HIS	1	0.769	0.884	71.124	-0.013	-0.013	0.000	0.000	0.000	0.000
187	B	340	ALA	0	0.039	0.018	73.074	0.001	0.001	0.000	0.000	0.000	0.000
188	B	341	ASP	-1	-0.863	-0.925	73.908	0.012	0.012	0.000	0.000	0.000	0.000
189	B	342	TRP	0	-0.078	-0.050	67.811	0.000	0.000	0.000	0.000	0.000	0.000
190	B	343	GLU	-1	-0.841	-0.900	67.014	0.020	0.020	0.000	0.000	0.000	0.000
191	B	344	HIS	0	0.018	0.000	67.442	0.000	0.000	0.000	0.000	0.000	0.000
192	B	345	TRP	0	0.036	-0.004	62.991	0.002	0.002	0.000	0.000	0.000	0.000
193	B	346	SER	0	0.035	0.009	62.591	0.001	0.001	0.000	0.000	0.000	0.000
194	B	347	ASN	0	-0.060	-0.040	61.762	0.003	0.003	0.000	0.000	0.000	0.000
195	B	348	MET	0	-0.101	-0.040	57.057	-0.001	-0.001	0.000	0.000	0.000	0.000
196	B	349	GLY	0	0.024	0.004	57.111	0.002	0.002	0.000	0.000	0.000	0.000
197	B	350	GLN	0	-0.042	-0.015	57.788	0.003	0.003	0.000	0.000	0.000	0.000
198	B	351	ASP	-1	-0.799	-0.883	55.448	0.038	0.038	0.000	0.000	0.000	0.000
199	B	352	TRP	0	0.013	0.009	51.221	0.001	0.001	0.000	0.000	0.000	0.000
200	B	353	SER	0	-0.024	-0.031	50.940	0.002	0.002	0.000	0.000	0.000	0.000
201	B	354	LEU	0	-0.016	0.007	51.321	-0.002	-0.002	0.000	0.000	0.000	0.000
202	B	355	ASN	0	-0.002	0.000	51.119	0.007	0.007	0.000	0.000	0.000	0.000
203	B	356	THR	0	-0.006	-0.009	49.008	-0.002	-0.002	0.000	0.000	0.000	0.000
204	B	357	PRO	0	-0.001	-0.014	49.819	0.003	0.003	0.000	0.000	0.000	0.000
205	B	358	SER	0	-0.018	0.005	44.933	0.003	0.003	0.000	0.000	0.000	0.000
206	B	359	GLY	0	0.034	0.024	44.934	0.006	0.006	0.000	0.000	0.000	0.000
207	B	360	LEU	0	-0.043	-0.011	46.947	-0.005	-0.005	0.000	0.000	0.000	0.000
208	B	361	VAL	0	0.021	0.023	46.925	0.002	0.002	0.000	0.000	0.000	0.000
209	B	362	PRO	0	0.005	0.006	44.622	-0.005	-0.005	0.000	0.000	0.000	0.000
210	B	363	ARG	1	0.859	0.917	45.852	-0.049	-0.049	0.000	0.000	0.000	0.000
211	B	364	PRO	0	0.013	0.021	49.901	-0.002	-0.002	0.000	0.000	0.000	0.000
212	B	365	ASN	0	0.015	-0.003	51.132	-0.001	-0.001	0.000	0.000	0.000	0.000
213	B	366	HIS	1	0.742	0.851	50.337	-0.034	-0.034	0.000	0.000	0.000	0.000
214	B	367	GLY	0	0.113	0.077	46.900	0.000	0.000	0.000	0.000	0.000	0.000
215	B	368	ILE	0	-0.002	0.005	41.032	-0.005	-0.005	0.000	0.000	0.000	0.000
216	B	369	ALA	0	0.063	0.036	44.716	-0.003	-0.003	0.000	0.000	0.000	0.000
217	B	370	HIS	0	-0.032	-0.023	47.391	-0.005	-0.005	0.000	0.000	0.000	0.000
218	B	371	THR	0	-0.025	-0.022	43.960	-0.004	-0.004	0.000	0.000	0.000	0.000
219	B	372	LEU	0	0.006	-0.012	41.117	-0.004	-0.004	0.000	0.000	0.000	0.000
220	B	373	ARG	1	0.739	0.834	45.214	-0.040	-0.040	0.000	0.000	0.000	0.000
221	B	374	VAL	0	-0.006	-0.001	47.970	-0.004	-0.004	0.000	0.000	0.000	0.000
222	B	375	ALA	0	0.020	0.007	44.390	-0.004	-0.004	0.000	0.000	0.000	0.000
223	B	376	GLN	0	-0.022	-0.023	45.150	-0.005	-0.005	0.000	0.000	0.000	0.000
224	B	377	LEU	0	0.030	0.016	47.298	-0.002	-0.002	0.000	0.000	0.000	0.000
225	B	378	VAL	0	-0.019	-0.002	47.846	-0.003	-0.003	0.000	0.000	0.000	0.000
226	B	379	PRO	0	-0.019	-0.024	46.503	-0.003	-0.003	0.000	0.000	0.000	0.000
227	B	380	VAL	0	0.007	0.018	49.206	-0.002	-0.002	0.000	0.000	0.000	0.000
228	B	381	ILE	0	0.010	0.009	52.397	-0.002	-0.002	0.000	0.000	0.000	0.000
229	B	382	ALA	0	0.001	-0.003	51.533	-0.002	-0.002	0.000	0.000	0.000	0.000
230	B	383	GLU	-1	-0.760	-0.877	51.788	-0.014	-0.014	0.000	0.000	0.000	0.000
231	B	384	PHE	0	0.023	0.007	54.613	-0.001	-0.001	0.000	0.000	0.000	0.000
232	B	385	LEU	0	-0.003	0.001	56.000	-0.001	-0.001	0.000	0.000	0.000	0.000
233	B	386	LYS	1	0.729	0.884	51.010	0.015	0.015	0.000	0.000	0.000	0.000
234	B	387	ALA	0	-0.006	0.000	57.987	-0.001	-0.001	0.000	0.000	0.000	0.000
235	B	388	TYR	0	-0.027	-0.032	60.328	0.001	0.001	0.000	0.000	0.000	0.000
236	B	389	SER	0	-0.017	-0.022	60.759	0.000	0.000	0.000	0.000	0.000	0.000
237	B	390	GLY	0	0.002	0.010	63.175	0.000	0.000	0.000	0.000	0.000	0.000
238	B	391	ASP	-1	-0.791	-0.873	62.036	-0.017	-0.017	0.000	0.000	0.000	0.000
239	B	392	PRO	0	0.033	-0.005	60.540	-0.001	-0.001	0.000	0.000	0.000	0.000
240	B	393	LYS	1	0.797	0.879	57.509	0.015	0.015	0.000	0.000	0.000	0.000
241	B	394	PHE	0	0.006	-0.004	55.913	-0.001	-0.001	0.000	0.000	0.000	0.000
242	B	395	GLN	0	-0.020	-0.006	55.558	-0.002	-0.002	0.000	0.000	0.000	0.000
243	B	396	LYS	1	0.893	0.949	54.791	0.026	0.026	0.000	0.000	0.000	0.000
244	B	397	LEU	0	-0.012	0.022	50.822	-0.002	-0.002	0.000	0.000	0.000	0.000
245	B	398	THR	0	-0.010	-0.045	47.562	0.001	0.001	0.000	0.000	0.000	0.000
246	B	399	GLN	0	0.008	-0.014	42.314	0.003	0.003	0.000	0.000	0.000	0.000
247	B	400	LYS	1	0.907	0.953	38.492	0.055	0.055	0.000	0.000	0.000	0.000
248	B	401	GLU	-1	-0.819	-0.881	44.003	-0.031	-0.031	0.000	0.000	0.000	0.000
249	B	402	ILE	0	0.022	0.021	46.706	0.003	0.003	0.000	0.000	0.000	0.000
250	B	403	GLN	0	-0.024	-0.009	39.450	0.001	0.001	0.000	0.000	0.000	0.000
251	B	404	LYS	1	0.806	0.891	41.968	0.046	0.046	0.000	0.000	0.000	0.000
252	B	405	ALA	0	0.041	0.019	43.546	0.003	0.003	0.000	0.000	0.000	0.000
253	B	406	GLN	0	-0.043	-0.039	42.912	0.000	0.000	0.000	0.000	0.000	0.000
254	B	407	TYR	0	-0.028	-0.023	36.043	0.004	0.004	0.000	0.000	0.000	0.000
255	B	408	MET	0	-0.007	-0.006	41.648	0.003	0.003	0.000	0.000	0.000	0.000
256	B	409	MET	0	-0.013	0.010	43.747	0.002	0.002	0.000	0.000	0.000	0.000
257	B	410	LEU	0	-0.009	0.018	39.199	0.004	0.004	0.000	0.000	0.000	0.000
258	B	411	PHE	0	0.015	-0.013	37.542	0.005	0.005	0.000	0.000	0.000	0.000
259	B	412	SER	0	-0.039	-0.016	43.348	0.001	0.001	0.000	0.000	0.000	0.000
260	B	413	VAL	0	0.033	0.005	46.530	-0.001	-0.001	0.000	0.000	0.000	0.000
261	B	414	ILE	0	-0.038	-0.003	41.147	0.002	0.002	0.000	0.000	0.000	0.000
262	B	415	GLY	0	0.022	0.013	44.746	0.003	0.003	0.000	0.000	0.000	0.000
263	B	416	ARG	1	0.766	0.882	46.420	-0.025	-0.025	0.000	0.000	0.000	0.000
264	B	417	GLU	-1	-0.829	-0.909	47.717	0.035	0.035	0.000	0.000	0.000	0.000
265	B	418	ASN	0	0.000	-0.043	49.945	0.001	0.001	0.000	0.000	0.000	0.000
266	B	419	ASP	-1	-0.738	-0.817	53.192	0.032	0.032	0.000	0.000	0.000	0.000
267	B	420	MET	0	-0.003	0.070	55.578	-0.001	-0.001	0.000	0.000	0.000	0.000
268	B	421	SER	0	0.049	0.008	57.669	-0.002	-0.002	0.000	0.000	0.000	0.000
269	B	422	TRP	0	0.048	0.017	57.610	0.000	0.000	0.000	0.000	0.000	0.000
270	B	423	THR	0	0.011	-0.008	60.277	-0.001	-0.001	0.000	0.000	0.000	0.000
271	B	424	ASP	-1	-0.769	-0.856	61.134	0.020	0.020	0.000	0.000	0.000	0.000
272	B	425	ALA	0	-0.009	0.001	58.402	0.000	0.000	0.000	0.000	0.000	0.000
273	B	426	ASN	0	0.021	0.014	60.272	-0.001	-0.001	0.000	0.000	0.000	0.000
274	B	427	HIS	1	0.862	0.952	63.325	-0.015	-0.015	0.000	0.000	0.000	0.000
275	B	428	TYR	0	0.071	0.025	58.377	0.000	0.000	0.000	0.000	0.000	0.000
276	B	429	GLN	0	-0.039	-0.025	59.801	0.000	0.000	0.000	0.000	0.000	0.000
277	B	430	GLN	0	-0.057	-0.038	62.324	-0.001	-0.001	0.000	0.000	0.000	0.000
278	B	431	ALA	0	0.027	0.005	64.990	0.000	0.000	0.000	0.000	0.000	0.000
279	B	432	PHE	0	0.004	-0.009	58.935	0.000	0.000	0.000	0.000	0.000	0.000
280	B	433	LYS	1	0.882	0.951	63.834	-0.007	-0.007	0.000	0.000	0.000	0.000
281	B	434	GLU	-1	-0.819	-0.888	66.137	0.009	0.009	0.000	0.000	0.000	0.000
282	B	435	ALA	0	-0.019	-0.006	65.577	0.001	0.001	0.000	0.000	0.000	0.000
283	B	436	TYR	0	-0.065	-0.051	61.262	0.001	0.001	0.000	0.000	0.000	0.000
284	B	437	ASN	0	-0.019	-0.013	65.621	-0.001	-0.001	0.000	0.000	0.000	0.000
285	B	438	GLY	0	0.018	0.009	67.525	-0.001	-0.001	0.000	0.000	0.000	0.000
286	B	439	GLN	0	-0.047	-0.010	59.402	-0.001	-0.001	0.000	0.000	0.000	0.000
287	B	440	TYR	0	0.023	0.002	56.938	0.001	0.001	0.000	0.000	0.000	0.000
288	B	441	SER	0	0.002	0.002	57.778	0.001	0.001	0.000	0.000	0.000	0.000
289	B	442	LYS	1	0.898	0.943	49.729	-0.008	-0.008	0.000	0.000	0.000	0.000
290	B	443	HIS	0	0.033	0.016	56.150	0.003	0.003	0.000	0.000	0.000	0.000
291	B	444	ILE	0	0.064	0.024	53.947	-0.001	-0.001	0.000	0.000	0.000	0.000
292	B	445	TYR	0	0.022	-0.010	53.196	0.001	0.001	0.000	0.000	0.000	0.000
293	B	446	ALA	0	0.007	0.016	52.764	-0.001	-0.001	0.000	0.000	0.000	0.000
294	B	447	THR	0	-0.018	-0.015	49.137	-0.003	-0.003	0.000	0.000	0.000	0.000
295	B	448	PHE	0	0.019	0.010	48.737	0.001	0.001	0.000	0.000	0.000	0.000
296	B	449	LYS	1	0.868	0.929	48.131	0.009	0.009	0.000	0.000	0.000	0.000
297	B	450	GLU	-1	-0.814	-0.885	45.951	0.000	0.000	0.000	0.000	0.000	0.000
298	B	451	ASN	0	-0.084	-0.048	44.428	-0.003	-0.003	0.000	0.000	0.000	0.000
299	B	452	ALA	0	0.027	0.005	43.235	0.001	0.001	0.000	0.000	0.000	0.000
300	B	453	GLN	0	-0.045	-0.031	42.766	0.000	0.000	0.000	0.000	0.000	0.000
301	B	454	LYS	1	0.869	0.925	40.726	-0.001	-0.001	0.000	0.000	0.000	0.000
302	B	455	GLY	0	0.020	0.010	38.844	-0.001	-0.001	0.000	0.000	0.000	0.000
303	B	456	PHE	0	0.003	-0.009	37.882	-0.001	-0.001	0.000	0.000	0.000	0.000
304	B	457	LEU	0	0.020	0.006	37.801	-0.004	-0.004	0.000	0.000	0.000	0.000
305	B	458	ASN	0	0.000	0.009	33.348	-0.009	-0.009	0.000	0.000	0.000	0.000
306	B	459	HIS	0	-0.041	-0.015	33.151	-0.010	-0.010	0.000	0.000	0.000	0.000
307	B	460	VAL	0	0.045	0.016	33.064	-0.006	-0.006	0.000	0.000	0.000	0.000
308	B	461	VAL	0	-0.051	-0.038	32.465	-0.010	-0.010	0.000	0.000	0.000	0.000
309	B	462	THR	0	-0.041	-0.015	28.228	-0.011	-0.011	0.000	0.000	0.000	0.000
310	B	463	ASN	0	-0.012	-0.014	28.532	-0.001	-0.001	0.000	0.000	0.000	0.000
311	B	464	LYS	1	0.897	0.939	30.515	0.094	0.094	0.000	0.000	0.000	0.000
312	B	465	SER	0	-0.022	-0.010	26.721	0.002	0.002	0.000	0.000	0.000	0.000
313	B	466	SER	0	0.075	0.050	28.199	-0.002	-0.002	0.000	0.000	0.000	0.000
314	B	467	LEU	0	0.002	0.040	30.418	0.006	0.006	0.000	0.000	0.000	0.000
315	B	468	ILE	0	0.021	0.055	33.453	0.003	0.003	0.000	0.000	0.000	0.000
316	B	469	PRO	0	-0.024	-0.022	33.166	-0.012	-0.012	0.000	0.000	0.000	0.000
317	B	470	SER	0	-0.083	-0.065	33.618	0.006	0.006	0.000	0.000	0.000	0.000
318	B	471	LEU	0	-0.034	-0.002	35.768	0.007	0.007	0.000	0.000	0.000	0.000
319	B	472	PHE	0	0.019	-0.004	37.872	0.004	0.004	0.000	0.000	0.000	0.000
320	B	473	SER	0	-0.025	-0.038	38.634	-0.007	-0.007	0.000	0.000	0.000	0.000
321	B	474	ASP	-1	-0.795	-0.871	38.631	-0.078	-0.078	0.000	0.000	0.000	0.000
322	B	475	GLU	-1	-0.775	-0.899	35.743	-0.092	-0.092	0.000	0.000	0.000	0.000
323	B	476	SER	0	0.008	-0.006	39.634	0.005	0.005	0.000	0.000	0.000	0.000
324	B	477	GLU	-1	-0.785	-0.862	42.401	-0.040	-0.040	0.000	0.000	0.000	0.000
325	B	478	LEU	0	-0.030	-0.018	36.790	0.006	0.006	0.000	0.000	0.000	0.000
326	B	479	GLN	0	-0.034	-0.026	41.449	0.004	0.004	0.000	0.000	0.000	0.000
327	B	480	TYR	0	0.020	0.013	43.747	0.005	0.005	0.000	0.000	0.000	0.000
328	B	481	TRP	0	-0.014	-0.042	43.593	0.007	0.007	0.000	0.000	0.000	0.000
329	B	482	ALA	0	-0.004	0.002	42.527	0.005	0.005	0.000	0.000	0.000	0.000
330	B	483	GLU	-1	-0.891	-0.920	44.489	-0.030	-0.030	0.000	0.000	0.000	0.000
331	B	484	ALA	0	-0.009	-0.001	48.051	0.004	0.004	0.000	0.000	0.000	0.000
332	B	485	LEU	0	-0.029	-0.006	43.800	0.003	0.003	0.000	0.000	0.000	0.000
333	B	486	ASP	-1	-0.807	-0.888	47.835	0.001	0.001	0.000	0.000	0.000	0.000
334	B	487	THR	0	-0.043	-0.025	50.061	0.003	0.003	0.000	0.000	0.000	0.000
335	B	488	GLY	0	-0.027	-0.017	50.514	-0.001	-0.001	0.000	0.000	0.000	0.000
336	B	489	LYS	1	0.803	0.881	51.965	-0.006	-0.006	0.000	0.000	0.000	0.000
337	B	490	PRO	0	0.021	0.014	49.654	0.000	0.000	0.000	0.000	0.000	0.000
338	B	491	GLY	0	0.003	0.007	51.701	0.000	0.000	0.000	0.000	0.000	0.000
339	B	492	ILE	0	-0.037	-0.019	50.737	-0.003	-0.003	0.000	0.000	0.000	0.000
340	B	493	SER	0	0.000	-0.001	54.913	0.002	0.002	0.000	0.000	0.000	0.000
341	B	494	SER	0	0.017	0.015	52.680	0.000	0.000	0.000	0.000	0.000	0.000
342	B	495	ALA	0	0.032	0.017	54.549	0.002	0.002	0.000	0.000	0.000	0.000
343	B	496	SER	0	0.061	0.017	50.109	0.002	0.002	0.000	0.000	0.000	0.000
344	B	497	GLY	0	0.029	0.011	51.863	0.002	0.002	0.000	0.000	0.000	0.000
345	B	498	ILE	0	0.002	-0.007	53.420	0.003	0.003	0.000	0.000	0.000	0.000
346	B	499	LEU	0	-0.014	0.012	50.684	0.002	0.002	0.000	0.000	0.000	0.000
347	B	500	MET	0	-0.033	-0.015	47.529	0.002	0.002	0.000	0.000	0.000	0.000
348	B	501	ALA	0	-0.009	-0.001	51.963	0.003	0.003	0.000	0.000	0.000	0.000
349	B	502	LEU	0	0.043	0.008	55.100	0.002	0.002	0.000	0.000	0.000	0.000
350	B	503	ALA	0	-0.025	-0.011	51.476	0.002	0.002	0.000	0.000	0.000	0.000
351	B	504	HIS	0	0.001	0.003	52.215	0.002	0.002	0.000	0.000	0.000	0.000
352	B	505	ASP	-1	-0.791	-0.888	54.005	0.009	0.009	0.000	0.000	0.000	0.000
353	B	506	LEU	0	0.037	0.012	56.078	0.002	0.002	0.000	0.000	0.000	0.000
354	B	507	ASP	-1	-0.683	-0.817	53.056	0.031	0.031	0.000	0.000	0.000	0.000
355	B	508	LEU	0	-0.026	-0.004	55.539	0.003	0.003	0.000	0.000	0.000	0.000
356	B	509	MET	0	-0.049	0.018	58.259	0.001	0.001	0.000	0.000	0.000	0.000
357	B	510	ARG	1	0.881	0.927	53.795	-0.028	-0.028	0.000	0.000	0.000	0.000
358	B	511	CYS	0	-0.056	-0.019	58.286	0.002	0.002	0.000	0.000	0.000	0.000
359	B	512	TYR	0	-0.100	-0.139	60.230	-0.002	-0.002	0.000	0.000	0.000	0.000
360	B	513	ASP	-1	-0.748	-0.867	63.305	0.020	0.020	0.000	0.000	0.000	0.000
361	B	514	LYS	1	0.910	0.941	66.361	-0.025	-0.025	0.000	0.000	0.000	0.000
362	B	515	GLY	0	0.005	0.023	67.792	-0.001	-0.001	0.000	0.000	0.000	0.000
363	B	516	LYS	1	0.849	0.904	63.863	-0.018	-0.018	0.000	0.000	0.000	0.000
364	B	517	PHE	0	0.007	0.000	60.372	-0.001	-0.001	0.000	0.000	0.000	0.000
365	B	518	ASN	0	0.016	0.006	65.484	-0.002	-0.002	0.000	0.000	0.000	0.000
366	B	519	SER	0	-0.063	-0.061	68.159	-0.001	-0.001	0.000	0.000	0.000	0.000
367	B	520	LEU	0	0.008	-0.006	65.284	-0.001	-0.001	0.000	0.000	0.000	0.000
368	B	521	LYS	1	0.814	0.927	60.646	-0.011	-0.011	0.000	0.000	0.000	0.000
369	B	522	MET	0	-0.014	0.004	63.880	-0.001	-0.001	0.000	0.000	0.000	0.000
370	B	523	LYS	1	0.961	0.974	65.493	-0.009	-0.009	0.000	0.000	0.000	0.000
371	B	524	ASP	-1	-0.846	-0.891	63.063	-0.001	-0.001	0.000	0.000	0.000	0.000
372	B	525	LEU	0	0.029	0.004	59.760	-0.001	-0.001	0.000	0.000	0.000	0.000
373	B	526	VAL	0	0.028	0.009	63.366	-0.001	-0.001	0.000	0.000	0.000	0.000
374	B	527	ALA	0	-0.022	0.004	66.471	-0.001	-0.001	0.000	0.000	0.000	0.000
375	B	528	ARG	1	0.821	0.884	60.761	0.002	0.002	0.000	0.000	0.000	0.000
376	B	529	LEU	0	-0.045	-0.017	60.075	-0.001	-0.001	0.000	0.000	0.000	0.000
377	B	530	GLY	0	0.056	0.029	64.001	0.000	0.000	0.000	0.000	0.000	0.000
378	B	531	GLY	0	-0.017	-0.006	67.287	0.000	0.000	0.000	0.000	0.000	0.000
379	B	532	ASN	0	-0.026	-0.010	65.766	0.002	0.002	0.000	0.000	0.000	0.000
380	B	533	GLU	-1	-0.894	-0.962	66.267	0.007	0.007	0.000	0.000	0.000	0.000
381	B	534	ASP	-1	-0.893	-0.939	66.721	0.008	0.008	0.000	0.000	0.000	0.000
382	B	535	ALA	0	-0.056	-0.016	62.491	0.001	0.001	0.000	0.000	0.000	0.000
383	B	536	ALA	0	0.041	0.001	61.954	0.001	0.001	0.000	0.000	0.000	0.000
384	B	537	LYS	1	0.842	0.904	62.398	-0.014	-0.014	0.000	0.000	0.000	0.000
385	B	538	LYS	1	0.873	0.939	59.695	-0.004	-0.004	0.000	0.000	0.000	0.000
386	B	539	LEU	0	-0.019	-0.007	55.843	0.002	0.002	0.000	0.000	0.000	0.000
387	B	540	ALA	0	0.023	0.002	57.777	0.002	0.002	0.000	0.000	0.000	0.000
388	B	541	ASP	-1	-0.802	-0.873	59.417	0.019	0.019	0.000	0.000	0.000	0.000
389	B	542	TYR	0	0.035	0.019	50.226	0.001	0.001	0.000	0.000	0.000	0.000
390	B	543	ALA	0	0.008	0.006	54.688	0.002	0.002	0.000	0.000	0.000	0.000
391	B	544	HIS	1	0.836	0.875	55.351	-0.027	-0.027	0.000	0.000	0.000	0.000
392	B	545	ASP	-1	-0.862	-0.913	55.514	0.031	0.031	0.000	0.000	0.000	0.000
393	B	546	LEU	0	-0.010	-0.001	49.530	0.004	0.004	0.000	0.000	0.000	0.000
394	B	547	ILE	0	-0.005	-0.015	51.746	0.004	0.004	0.000	0.000	0.000	0.000
395	B	548	VAL	0	-0.008	0.001	53.515	0.003	0.003	0.000	0.000	0.000	0.000
396	B	549	ALA	0	-0.017	0.006	50.402	0.003	0.003	0.000	0.000	0.000	0.000
397	B	550	THR	0	-0.017	-0.034	47.969	0.003	0.003	0.000	0.000	0.000	0.000
398	B	551	GLY	0	-0.005	-0.016	50.160	0.003	0.003	0.000	0.000	0.000	0.000
399	B	552	ASP	-1	-0.786	-0.889	52.448	0.043	0.043	0.000	0.000	0.000	0.000
400	B	553	ARG	1	0.767	0.880	54.141	-0.038	-0.038	0.000	0.000	0.000	0.000
401	B	554	CYS	0	-0.058	-0.031	57.544	-0.002	-0.002	0.000	0.000	0.000	0.000
402	B	555	MET	0	-0.002	0.001	60.082	0.001	0.001	0.000	0.000	0.000	0.000
403	B	556	GLY	0	0.004	0.001	62.370	-0.001	-0.001	0.000	0.000	0.000	0.000
404	B	557	TYR	0	-0.052	-0.083	61.605	-0.002	-0.002	0.000	0.000	0.000	0.000
405	B	558	GLY	0	0.043	0.030	63.076	0.002	0.002	0.000	0.000	0.000	0.000
406	B	559	VAL	0	-0.013	-0.009	62.754	0.000	0.000	0.000	0.000	0.000	0.000
407	B	560	THR	0	-0.019	0.010	62.297	0.001	0.001	0.000	0.000	0.000	0.000
408	B	561	GLN	0	-0.050	-0.028	56.731	0.000	0.000	0.000	0.000	0.000	0.000
409	B	562	ASP	-1	-0.750	-0.854	60.121	0.045	0.045	0.000	0.000	0.000	0.000
410	B	563	TYR	0	-0.034	-0.035	53.705	0.000	0.000	0.000	0.000	0.000	0.000
411	B	564	ASN	0	0.010	0.021	54.207	0.004	0.004	0.000	0.000	0.000	0.000
412	B	565	TYR	0	0.007	-0.039	53.192	0.004	0.004	0.000	0.000	0.000	0.000
413	B	566	SER	0	0.002	-0.013	51.058	0.003	0.003	0.000	0.000	0.000	0.000
414	B	567	LEU	0	-0.054	-0.010	48.715	0.005	0.005	0.000	0.000	0.000	0.000
415	B	568	PHE	0	0.067	0.034	48.595	0.002	0.002	0.000	0.000	0.000	0.000
416	B	569	GLY	0	0.016	0.005	48.062	0.001	0.001	0.000	0.000	0.000	0.000
417	B	570	LYS	1	0.928	0.967	44.712	-0.082	-0.082	0.000	0.000	0.000	0.000
418	B	571	CYS	0	-0.027	-0.003	43.826	0.003	0.003	0.000	0.000	0.000	0.000
419	B	572	SER	0	-0.035	-0.036	44.298	-0.003	-0.003	0.000	0.000	0.000	0.000
420	B	573	LEU	0	-0.046	-0.029	42.120	0.000	0.000	0.000	0.000	0.000	0.000
421	B	574	ASP	-1	-0.800	-0.891	38.147	0.113	0.113	0.000	0.000	0.000	0.000
422	B	575	PRO	0	0.025	0.011	37.894	-0.007	-0.007	0.000	0.000	0.000	0.000
423	B	576	ASN	0	-0.017	-0.005	35.948	-0.004	-0.004	0.000	0.000	0.000	0.000
424	B	577	GLU	-1	-0.851	-0.915	38.606	0.081	0.081	0.000	0.000	0.000	0.000
425	B	578	CYS	0	-0.014	0.001	41.730	-0.007	-0.007	0.000	0.000	0.000	0.000
426	B	579	LEU	0	-0.039	-0.012	38.963	-0.006	-0.006	0.000	0.000	0.000	0.000
427	B	580	LYS	1	0.877	0.934	38.880	-0.101	-0.101	0.000	0.000	0.000	0.000
428	B	581	GLN	0	-0.030	-0.022	43.015	-0.008	-0.008	0.000	0.000	0.000	0.000
429	B	582	LEU	0	-0.043	-0.011	45.008	-0.005	-0.005	0.000	0.000	0.000	0.000
430	B	583	GLN	0	-0.028	-0.032	40.507	-0.001	-0.001	0.000	0.000	0.000	0.000
431	B	584	SER	0	-0.077	-0.033	45.764	-0.003	-0.003	0.000	0.000	0.000	0.000
432	B	585	ILE	0	0.003	0.013	48.293	-0.002	-0.002	0.000	0.000	0.000	0.000
433	B	586	PRO	0	0.002	-0.014	50.604	-0.002	-0.002	0.000	0.000	0.000	0.000
434	B	587	LYS	1	0.866	0.925	46.093	-0.019	-0.019	0.000	0.000	0.000	0.000
435	B	588	PRO	0	-0.023	0.003	52.311	-0.001	-0.001	0.000	0.000	0.000	0.000
436	B	589	GLU	-1	-0.824	-0.887	55.454	-0.001	-0.001	0.000	0.000	0.000	0.000
437	B	590	THR	0	-0.079	-0.046	56.814	0.000	0.000	0.000	0.000	0.000	0.000

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