FMO DATABASE

FMODB ID: 2L2MR

Calculation Name: 3DU6-B-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3DU6

Chain ID: B

ChEMBL ID:

UniProt ID: Q0QHL8

Base Structure: X-ray

Registration Date: 2023-09-26

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	596
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-13718896.10458
FMO2-HF: Nuclear repulsion	13474005.229198
FMO2-HF: Total energy	-244890.875383
FMO2-MP2: Total energy	-245610.578555

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:1:MET)

Summations of interaction energy for fragment #1(B:1:MET)

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.
1.452	3	-0.005	-0.63	-0.912	0.002

Interaction energy analysis for fragmet #1(B:1:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.063 / q_NPA : 0.024

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	HIS	0	0.094	0.040	3.562	0.903	2.451	-0.005	-0.630	-0.912	0.002
4	B	4	TYR	0	-0.079	-0.036	6.483	0.013	0.013	0.000	0.000	0.000	0.000
5	B	5	TYR	0	0.022	-0.029	9.420	0.096	0.096	0.000	0.000	0.000	0.000
6	B	6	ARG	1	0.898	0.937	10.592	-0.109	-0.109	0.000	0.000	0.000	0.000
7	B	7	LEU	0	0.019	0.004	14.165	0.041	0.041	0.000	0.000	0.000	0.000
8	B	8	SER	0	0.017	0.012	17.006	0.014	0.014	0.000	0.000	0.000	0.000
9	B	9	LEU	0	0.084	0.028	18.609	0.021	0.021	0.000	0.000	0.000	0.000
10	B	10	LYS	1	0.905	0.946	18.859	0.011	0.011	0.000	0.000	0.000	0.000
11	B	11	SER	0	-0.034	-0.012	15.557	-0.004	-0.004	0.000	0.000	0.000	0.000
12	B	12	ARG	1	0.958	1.009	17.536	-0.049	-0.049	0.000	0.000	0.000	0.000
13	B	13	GLN	0	0.015	0.009	16.525	-0.008	-0.008	0.000	0.000	0.000	0.000
14	B	14	LYS	1	0.934	0.962	21.310	-0.108	-0.108	0.000	0.000	0.000	0.000
15	B	15	ALA	0	0.017	0.010	24.668	0.005	0.005	0.000	0.000	0.000	0.000
16	B	16	PRO	0	0.010	0.031	24.242	-0.013	-0.013	0.000	0.000	0.000	0.000
17	B	17	LYS	1	0.973	0.963	27.168	-0.089	-0.089	0.000	0.000	0.000	0.000
18	B	18	ILE	0	0.037	0.023	28.998	-0.006	-0.006	0.000	0.000	0.000	0.000
19	B	19	VAL	0	-0.019	-0.007	24.059	0.006	0.006	0.000	0.000	0.000	0.000
20	B	20	ASN	0	0.042	0.013	22.015	0.003	0.003	0.000	0.000	0.000	0.000
21	B	21	SER	0	0.134	0.040	24.397	0.010	0.010	0.000	0.000	0.000	0.000
22	B	22	LYS	1	0.913	0.990	16.620	-0.332	-0.332	0.000	0.000	0.000	0.000
23	B	23	TYR	0	-0.080	-0.050	17.504	0.040	0.040	0.000	0.000	0.000	0.000
24	B	24	ASN	0	0.113	0.062	22.811	-0.026	-0.026	0.000	0.000	0.000	0.000
25	B	25	SER	0	0.063	0.011	25.849	0.004	0.004	0.000	0.000	0.000	0.000
26	B	26	ILE	0	-0.004	0.018	26.880	-0.008	-0.008	0.000	0.000	0.000	0.000
27	B	27	LEU	0	0.001	-0.002	22.429	-0.007	-0.007	0.000	0.000	0.000	0.000
28	B	28	ASN	0	0.048	0.016	27.043	-0.002	-0.002	0.000	0.000	0.000	0.000
29	B	29	ILE	0	0.029	0.031	29.933	-0.008	-0.008	0.000	0.000	0.000	0.000
30	B	30	ALA	0	0.050	0.037	27.932	-0.007	-0.007	0.000	0.000	0.000	0.000
31	B	31	LEU	0	-0.047	-0.027	25.966	-0.007	-0.007	0.000	0.000	0.000	0.000
32	B	32	LYS	1	0.928	0.969	29.818	-0.080	-0.080	0.000	0.000	0.000	0.000
33	B	33	ASN	0	0.061	0.023	33.125	-0.009	-0.009	0.000	0.000	0.000	0.000
34	B	34	PHE	0	0.062	0.032	27.557	-0.007	-0.007	0.000	0.000	0.000	0.000
35	B	35	ARG	1	0.805	0.893	30.406	-0.106	-0.106	0.000	0.000	0.000	0.000
36	B	36	LEU	0	0.031	0.021	34.454	-0.004	-0.004	0.000	0.000	0.000	0.000
37	B	37	CYS	0	0.013	0.008	34.449	-0.005	-0.005	0.000	0.000	0.000	0.000
38	B	38	LYS	1	0.775	0.907	30.038	-0.088	-0.088	0.000	0.000	0.000	0.000
39	B	39	LYS	1	0.959	0.984	36.042	-0.059	-0.059	0.000	0.000	0.000	0.000
40	B	40	HIS	0	0.067	0.054	39.325	-0.004	-0.004	0.000	0.000	0.000	0.000
41	B	41	LYS	1	0.872	0.924	40.526	-0.041	-0.041	0.000	0.000	0.000	0.000
42	B	42	THR	0	0.032	0.018	41.522	-0.003	-0.003	0.000	0.000	0.000	0.000
43	B	43	LYS	1	0.990	1.008	43.137	-0.022	-0.022	0.000	0.000	0.000	0.000
44	B	44	LYS	1	0.965	0.980	42.606	-0.030	-0.030	0.000	0.000	0.000	0.000
45	B	45	PRO	0	0.038	0.028	39.981	0.002	0.002	0.000	0.000	0.000	0.000
46	B	46	VAL	0	0.026	0.011	36.010	0.002	0.002	0.000	0.000	0.000	0.000
47	B	47	GLN	0	0.026	0.015	34.479	-0.001	-0.001	0.000	0.000	0.000	0.000
48	B	48	ILE	0	-0.005	-0.012	28.790	0.004	0.004	0.000	0.000	0.000	0.000
49	B	49	LEU	0	-0.002	-0.011	28.877	0.006	0.006	0.000	0.000	0.000	0.000
50	B	50	ALA	0	0.029	0.035	31.613	0.004	0.004	0.000	0.000	0.000	0.000
51	B	51	LEU	0	0.067	0.024	33.591	0.004	0.004	0.000	0.000	0.000	0.000
52	B	52	LEU	0	-0.044	-0.034	26.578	0.005	0.005	0.000	0.000	0.000	0.000
53	B	53	GLN	0	-0.058	-0.043	30.724	0.009	0.009	0.000	0.000	0.000	0.000
54	B	54	GLU	-1	-0.865	-0.914	32.619	0.056	0.056	0.000	0.000	0.000	0.000
55	B	55	ILE	0	-0.118	-0.060	30.081	0.004	0.004	0.000	0.000	0.000	0.000
56	B	56	ILE	0	-0.021	-0.022	26.002	0.006	0.006	0.000	0.000	0.000	0.000
57	B	57	PRO	0	0.048	0.043	30.073	-0.004	-0.004	0.000	0.000	0.000	0.000
58	B	58	LYS	1	0.983	0.967	30.668	-0.067	-0.067	0.000	0.000	0.000	0.000
59	B	59	SER	0	0.064	0.032	31.085	0.005	0.005	0.000	0.000	0.000	0.000
60	B	60	TYR	0	-0.016	-0.039	21.645	0.011	0.011	0.000	0.000	0.000	0.000
61	B	61	PHE	0	0.015	0.000	24.588	0.013	0.013	0.000	0.000	0.000	0.000
62	B	62	GLY	0	0.075	0.061	27.880	0.003	0.003	0.000	0.000	0.000	0.000
63	B	63	THR	0	0.063	0.035	29.235	-0.009	-0.009	0.000	0.000	0.000	0.000
64	B	64	THR	0	0.003	-0.028	30.269	0.005	0.005	0.000	0.000	0.000	0.000
65	B	65	THR	0	0.029	0.018	27.437	-0.003	-0.003	0.000	0.000	0.000	0.000
66	B	66	ASN	0	0.027	0.007	25.557	0.003	0.003	0.000	0.000	0.000	0.000
67	B	67	LEU	0	-0.014	0.012	25.422	0.009	0.009	0.000	0.000	0.000	0.000
68	B	68	LYS	1	0.968	0.960	26.799	-0.053	-0.053	0.000	0.000	0.000	0.000
69	B	69	ARG	1	0.836	0.952	19.191	-0.160	-0.160	0.000	0.000	0.000	0.000
70	B	70	PHE	0	0.040	0.028	20.891	-0.006	-0.006	0.000	0.000	0.000	0.000
71	B	71	TYR	0	0.053	-0.004	23.323	-0.007	-0.007	0.000	0.000	0.000	0.000
72	B	72	LYS	1	0.971	0.999	23.729	-0.063	-0.063	0.000	0.000	0.000	0.000
73	B	73	VAL	0	-0.010	0.003	18.736	-0.015	-0.015	0.000	0.000	0.000	0.000
74	B	74	VAL	0	-0.006	0.004	21.676	-0.010	-0.010	0.000	0.000	0.000	0.000
75	B	75	GLU	-1	-0.847	-0.920	24.514	0.016	0.016	0.000	0.000	0.000	0.000
76	B	76	LYS	1	0.869	0.946	19.130	-0.019	-0.019	0.000	0.000	0.000	0.000
77	B	77	ILE	0	-0.020	-0.009	20.040	-0.015	-0.015	0.000	0.000	0.000	0.000
78	B	78	LEU	0	0.002	0.000	22.804	-0.010	-0.010	0.000	0.000	0.000	0.000
79	B	79	THR	0	-0.029	-0.022	25.141	-0.010	-0.010	0.000	0.000	0.000	0.000
80	B	80	GLN	0	-0.054	-0.022	20.957	-0.020	-0.020	0.000	0.000	0.000	0.000
81	B	81	SER	0	0.034	-0.009	21.157	-0.001	-0.001	0.000	0.000	0.000	0.000
82	B	82	SER	0	-0.047	-0.053	20.424	0.008	0.008	0.000	0.000	0.000	0.000
83	B	83	PHE	0	-0.024	-0.030	15.051	-0.023	-0.023	0.000	0.000	0.000	0.000
84	B	84	GLU	-1	-0.786	-0.847	15.261	-0.089	-0.089	0.000	0.000	0.000	0.000
85	B	85	CYS	0	-0.066	-0.033	12.887	0.009	0.009	0.000	0.000	0.000	0.000
86	B	86	ILE	0	0.005	0.015	14.455	-0.017	-0.017	0.000	0.000	0.000	0.000
87	B	87	HIS	0	0.068	0.041	9.606	0.054	0.054	0.000	0.000	0.000	0.000
88	B	88	LEU	0	-0.015	-0.014	7.607	-0.030	-0.030	0.000	0.000	0.000	0.000
89	B	89	SER	0	0.036	-0.018	10.938	-0.010	-0.010	0.000	0.000	0.000	0.000
90	B	90	VAL	0	-0.002	0.009	12.444	-0.043	-0.043	0.000	0.000	0.000	0.000
91	B	91	LEU	0	-0.055	-0.030	14.446	-0.042	-0.042	0.000	0.000	0.000	0.000
92	B	92	HIS	0	0.051	0.035	12.950	0.078	0.078	0.000	0.000	0.000	0.000
93	B	93	LYS	1	0.920	0.944	12.681	-0.271	-0.271	0.000	0.000	0.000	0.000
94	B	94	CYS	0	-0.026	-0.029	17.397	-0.017	-0.017	0.000	0.000	0.000	0.000
95	B	95	TYR	0	-0.038	-0.009	19.240	-0.025	-0.025	0.000	0.000	0.000	0.000
96	B	96	ASP	-1	-0.839	-0.918	22.769	0.120	0.120	0.000	0.000	0.000	0.000
97	B	97	TYR	0	0.014	-0.048	18.919	0.024	0.024	0.000	0.000	0.000	0.000
98	B	98	ASP	-1	-0.800	-0.866	25.241	0.142	0.142	0.000	0.000	0.000	0.000
99	B	99	ALA	0	0.028	0.032	28.877	-0.008	-0.008	0.000	0.000	0.000	0.000
100	B	100	ILE	0	-0.088	-0.044	24.056	-0.003	-0.003	0.000	0.000	0.000	0.000
101	B	101	PRO	0	0.046	0.011	28.166	0.005	0.005	0.000	0.000	0.000	0.000
102	B	102	TRP	0	-0.092	-0.066	21.542	0.006	0.006	0.000	0.000	0.000	0.000
103	B	103	LEU	0	-0.019	-0.017	22.381	0.016	0.016	0.000	0.000	0.000	0.000
104	B	104	GLN	0	0.052	0.021	26.145	0.010	0.010	0.000	0.000	0.000	0.000
105	B	105	ASN	0	-0.010	0.005	28.182	0.005	0.005	0.000	0.000	0.000	0.000
106	B	106	VAL	0	-0.025	-0.010	22.337	0.010	0.010	0.000	0.000	0.000	0.000
107	B	107	GLU	-1	-0.777	-0.880	23.088	0.191	0.191	0.000	0.000	0.000	0.000
108	B	108	PRO	0	0.060	0.017	22.646	0.031	0.031	0.000	0.000	0.000	0.000
109	B	109	ASN	0	0.007	0.003	19.469	0.050	0.050	0.000	0.000	0.000	0.000
110	B	110	LEU	0	0.020	0.009	18.073	0.068	0.068	0.000	0.000	0.000	0.000
111	B	111	ARG	1	0.820	0.910	18.638	-0.125	-0.125	0.000	0.000	0.000	0.000
112	B	112	PRO	0	0.030	0.007	16.385	0.021	0.021	0.000	0.000	0.000	0.000
113	B	113	LYS	1	0.884	0.938	13.551	-0.425	-0.425	0.000	0.000	0.000	0.000
114	B	114	LEU	0	0.021	0.015	15.501	0.037	0.037	0.000	0.000	0.000	0.000
115	B	115	LEU	0	0.046	0.033	18.401	-0.005	-0.005	0.000	0.000	0.000	0.000
116	B	116	LEU	0	-0.005	0.002	10.954	-0.020	-0.020	0.000	0.000	0.000	0.000
117	B	117	LYS	1	0.882	0.943	15.253	-0.394	-0.394	0.000	0.000	0.000	0.000
118	B	118	HIS	0	0.007	0.003	16.112	-0.052	-0.052	0.000	0.000	0.000	0.000
119	B	119	ASN	0	0.024	0.019	17.847	-0.054	-0.054	0.000	0.000	0.000	0.000
120	B	120	LEU	0	0.000	-0.003	12.216	-0.040	-0.040	0.000	0.000	0.000	0.000
121	B	121	PHE	0	0.003	0.015	16.646	-0.036	-0.036	0.000	0.000	0.000	0.000
122	B	122	LEU	0	0.067	0.026	19.248	-0.029	-0.029	0.000	0.000	0.000	0.000
123	B	123	LEU	0	-0.019	-0.005	17.073	-0.031	-0.031	0.000	0.000	0.000	0.000
124	B	124	ASP	-1	-0.758	-0.859	16.131	0.211	0.211	0.000	0.000	0.000	0.000
125	B	125	ASN	0	-0.058	-0.045	19.657	-0.034	-0.034	0.000	0.000	0.000	0.000
126	B	126	ILE	0	0.007	-0.004	22.743	-0.014	-0.014	0.000	0.000	0.000	0.000
127	B	127	VAL	0	0.000	0.015	22.692	-0.015	-0.015	0.000	0.000	0.000	0.000
128	B	128	LYS	1	0.794	0.911	16.640	-0.158	-0.158	0.000	0.000	0.000	0.000
129	B	129	PRO	0	-0.045	-0.026	23.071	-0.016	-0.016	0.000	0.000	0.000	0.000
130	B	130	ILE	0	0.013	0.011	26.203	-0.009	-0.009	0.000	0.000	0.000	0.000
131	B	131	ILE	0	0.007	0.011	25.176	-0.009	-0.009	0.000	0.000	0.000	0.000
132	B	132	ALA	0	-0.014	-0.008	26.143	-0.007	-0.007	0.000	0.000	0.000	0.000
133	B	133	PHE	0	-0.034	0.000	28.247	-0.003	-0.003	0.000	0.000	0.000	0.000
134	B	134	TYR	0	0.070	0.025	31.485	-0.003	-0.003	0.000	0.000	0.000	0.000
135	B	135	TYR	0	-0.031	-0.034	30.649	-0.006	-0.006	0.000	0.000	0.000	0.000
136	B	136	LYS	1	0.877	0.956	29.854	-0.003	-0.003	0.000	0.000	0.000	0.000
137	B	137	PRO	0	-0.043	-0.010	25.717	-0.005	-0.005	0.000	0.000	0.000	0.000
138	B	138	ILE	0	0.006	0.004	28.079	0.000	0.000	0.000	0.000	0.000	0.000
139	B	139	LYS	1	0.871	0.926	21.814	0.047	0.047	0.000	0.000	0.000	0.000
140	B	140	THR	0	0.019	-0.024	27.704	0.000	0.000	0.000	0.000	0.000	0.000
141	B	141	LEU	0	0.009	0.007	26.654	0.000	0.000	0.000	0.000	0.000	0.000
142	B	142	ASN	0	0.006	0.027	28.747	-0.010	-0.010	0.000	0.000	0.000	0.000
143	B	143	GLY	0	-0.004	-0.003	25.934	-0.001	-0.001	0.000	0.000	0.000	0.000
144	B	144	HIS	0	0.008	-0.006	20.639	0.007	0.007	0.000	0.000	0.000	0.000
145	B	145	GLU	-1	-0.727	-0.819	23.681	-0.033	-0.033	0.000	0.000	0.000	0.000
146	B	146	ILE	0	-0.058	-0.025	22.301	0.000	0.000	0.000	0.000	0.000	0.000
147	B	147	LYS	1	0.891	0.927	26.833	0.026	0.026	0.000	0.000	0.000	0.000
148	B	148	PHE	0	0.001	-0.008	24.877	0.002	0.002	0.000	0.000	0.000	0.000
149	B	149	ILE	0	0.039	0.034	30.653	0.001	0.001	0.000	0.000	0.000	0.000
150	B	150	ARG	1	0.898	0.932	33.520	-0.021	-0.021	0.000	0.000	0.000	0.000
151	B	151	LYS	1	0.835	0.922	31.577	-0.045	-0.045	0.000	0.000	0.000	0.000
152	B	152	GLU	-1	-0.744	-0.856	35.448	0.024	0.024	0.000	0.000	0.000	0.000
153	B	153	GLU	-1	-0.855	-0.933	38.875	0.009	0.009	0.000	0.000	0.000	0.000
154	B	154	TYR	0	-0.025	-0.040	33.465	-0.002	-0.002	0.000	0.000	0.000	0.000
155	B	155	ILE	0	0.027	0.011	36.041	-0.002	-0.002	0.000	0.000	0.000	0.000
156	B	156	SER	0	0.018	0.033	39.080	-0.001	-0.001	0.000	0.000	0.000	0.000
157	B	157	PHE	0	0.004	-0.011	38.100	-0.001	-0.001	0.000	0.000	0.000	0.000
158	B	158	GLU	-1	-0.838	-0.913	35.946	0.010	0.010	0.000	0.000	0.000	0.000
159	B	159	SER	0	0.009	-0.014	39.784	0.000	0.000	0.000	0.000	0.000	0.000
160	B	160	LYS	1	0.987	1.007	42.999	-0.001	-0.001	0.000	0.000	0.000	0.000
161	B	161	VAL	0	-0.038	-0.016	40.428	-0.001	-0.001	0.000	0.000	0.000	0.000
162	B	162	PHE	0	0.013	0.004	41.694	-0.001	-0.001	0.000	0.000	0.000	0.000
163	B	163	HIS	0	0.040	0.006	43.399	0.000	0.000	0.000	0.000	0.000	0.000
164	B	164	LYS	1	0.913	0.972	45.088	0.006	0.006	0.000	0.000	0.000	0.000
165	B	165	LEU	0	0.013	0.000	41.352	-0.001	-0.001	0.000	0.000	0.000	0.000
166	B	166	LYS	1	0.935	0.978	45.515	-0.007	-0.007	0.000	0.000	0.000	0.000
167	B	167	LYS	1	0.992	1.007	47.888	0.001	0.001	0.000	0.000	0.000	0.000
168	B	168	MET	0	-0.056	-0.034	48.403	-0.001	-0.001	0.000	0.000	0.000	0.000
169	B	169	LYS	1	0.955	0.984	49.122	0.002	0.002	0.000	0.000	0.000	0.000
170	B	170	TYR	0	0.015	0.020	43.823	-0.001	-0.001	0.000	0.000	0.000	0.000
171	B	171	LEU	0	-0.017	-0.010	40.941	-0.001	-0.001	0.000	0.000	0.000	0.000
172	B	172	VAL	0	-0.007	-0.005	44.886	0.001	0.001	0.000	0.000	0.000	0.000
173	B	173	GLU	-1	-0.743	-0.836	45.084	0.009	0.009	0.000	0.000	0.000	0.000
174	B	174	VAL	0	-0.025	-0.025	44.123	-0.001	-0.001	0.000	0.000	0.000	0.000
175	B	175	GLN	0	-0.004	0.009	46.922	0.001	0.001	0.000	0.000	0.000	0.000
176	B	176	ASP	-1	-0.833	-0.910	46.508	0.015	0.015	0.000	0.000	0.000	0.000
177	B	177	GLU	-1	-0.861	-0.916	43.113	0.007	0.007	0.000	0.000	0.000	0.000
178	B	178	VAL	0	0.009	0.000	39.455	0.002	0.002	0.000	0.000	0.000	0.000
179	B	179	LYS	1	0.823	0.903	38.335	-0.006	-0.006	0.000	0.000	0.000	0.000
180	B	180	PRO	0	-0.012	-0.001	34.419	-0.002	-0.002	0.000	0.000	0.000	0.000
181	B	181	ARG	1	0.881	0.918	33.285	0.001	0.001	0.000	0.000	0.000	0.000
182	B	182	GLY	0	0.034	0.030	31.616	-0.004	-0.004	0.000	0.000	0.000	0.000
183	B	183	VAL	0	-0.060	-0.017	30.102	0.003	0.003	0.000	0.000	0.000	0.000
184	B	184	LEU	0	0.039	0.018	32.258	-0.004	-0.004	0.000	0.000	0.000	0.000
185	B	185	ASN	0	-0.037	-0.034	29.499	0.005	0.005	0.000	0.000	0.000	0.000
186	B	186	ILE	0	0.053	0.033	33.523	-0.004	-0.004	0.000	0.000	0.000	0.000
187	B	187	ILE	0	-0.042	-0.012	30.435	0.002	0.002	0.000	0.000	0.000	0.000
188	B	188	PRO	0	-0.006	-0.010	33.797	-0.001	-0.001	0.000	0.000	0.000	0.000
189	B	189	LYS	1	0.940	0.975	34.662	0.026	0.026	0.000	0.000	0.000	0.000
190	B	190	GLN	0	-0.036	-0.049	36.817	0.001	0.001	0.000	0.000	0.000	0.000
191	B	191	ASP	-1	-0.865	-0.918	38.938	-0.019	-0.019	0.000	0.000	0.000	0.000
192	B	192	ASN	0	0.043	0.033	40.420	0.003	0.003	0.000	0.000	0.000	0.000
193	B	193	PHE	0	-0.033	-0.023	38.304	0.001	0.001	0.000	0.000	0.000	0.000
194	B	194	ARG	1	0.917	0.951	30.128	0.033	0.033	0.000	0.000	0.000	0.000
195	B	195	ALA	0	0.005	0.020	35.505	0.001	0.001	0.000	0.000	0.000	0.000
196	B	196	ILE	0	-0.039	-0.016	29.774	-0.004	-0.004	0.000	0.000	0.000	0.000
197	B	197	VAL	0	0.050	0.028	31.697	0.004	0.004	0.000	0.000	0.000	0.000
198	B	198	SER	0	-0.126	-0.063	27.106	-0.005	-0.005	0.000	0.000	0.000	0.000
199	B	199	ILE	0	0.047	0.033	24.495	0.004	0.004	0.000	0.000	0.000	0.000
200	B	200	PHE	0	0.021	0.022	26.560	0.002	0.002	0.000	0.000	0.000	0.000
201	B	201	PRO	0	-0.038	-0.033	21.461	0.006	0.006	0.000	0.000	0.000	0.000
202	B	202	ASP	-1	-0.767	-0.871	24.391	-0.003	-0.003	0.000	0.000	0.000	0.000
203	B	203	SER	0	-0.031	-0.006	25.600	-0.008	-0.008	0.000	0.000	0.000	0.000
204	B	204	ALA	0	0.021	0.027	28.660	0.004	0.004	0.000	0.000	0.000	0.000
205	B	205	ARG	1	0.913	0.918	23.021	0.002	0.002	0.000	0.000	0.000	0.000
206	B	206	LYS	1	0.933	0.955	20.076	0.018	0.018	0.000	0.000	0.000	0.000
207	B	207	PRO	0	0.000	-0.003	24.615	-0.005	-0.005	0.000	0.000	0.000	0.000
208	B	208	PHE	0	0.065	0.052	26.769	-0.004	-0.004	0.000	0.000	0.000	0.000
209	B	209	PHE	0	0.084	0.010	28.967	-0.001	-0.001	0.000	0.000	0.000	0.000
210	B	210	LYS	1	0.963	0.986	22.186	0.096	0.096	0.000	0.000	0.000	0.000
211	B	211	LEU	0	0.012	0.012	28.200	-0.005	-0.005	0.000	0.000	0.000	0.000
212	B	212	LEU	0	0.034	0.030	30.746	0.000	0.000	0.000	0.000	0.000	0.000
213	B	213	THR	0	-0.002	-0.048	29.433	-0.002	-0.002	0.000	0.000	0.000	0.000
214	B	214	SER	0	-0.057	-0.052	29.708	0.000	0.000	0.000	0.000	0.000	0.000
215	B	215	LYS	1	0.948	0.987	31.798	0.049	0.049	0.000	0.000	0.000	0.000
216	B	216	ILE	0	0.059	0.025	35.293	0.001	0.001	0.000	0.000	0.000	0.000
217	B	217	TYR	0	-0.097	-0.091	31.126	-0.001	-0.001	0.000	0.000	0.000	0.000
218	B	218	LYS	1	0.801	0.907	35.399	0.059	0.059	0.000	0.000	0.000	0.000
219	B	219	VAL	0	0.037	0.021	37.794	0.001	0.001	0.000	0.000	0.000	0.000
220	B	220	LEU	0	-0.043	-0.038	36.932	0.002	0.002	0.000	0.000	0.000	0.000
221	B	221	GLU	-1	-0.881	-0.924	37.968	-0.057	-0.057	0.000	0.000	0.000	0.000
222	B	222	GLU	-1	-0.797	-0.889	41.235	-0.037	-0.037	0.000	0.000	0.000	0.000
223	B	223	LYS	1	0.807	0.906	43.325	0.038	0.038	0.000	0.000	0.000	0.000
224	B	224	TYR	0	-0.038	-0.021	43.300	0.003	0.003	0.000	0.000	0.000	0.000
225	B	225	LYS	1	0.920	0.967	45.066	0.036	0.036	0.000	0.000	0.000	0.000
226	B	226	THR	0	0.042	0.020	41.092	-0.001	-0.001	0.000	0.000	0.000	0.000
227	B	227	SER	0	-0.009	-0.011	39.796	0.002	0.002	0.000	0.000	0.000	0.000
228	B	228	GLY	0	0.093	0.061	41.782	0.001	0.001	0.000	0.000	0.000	0.000
229	B	229	SER	0	-0.044	-0.026	37.942	-0.002	-0.002	0.000	0.000	0.000	0.000
230	B	230	LEU	0	0.056	0.036	38.838	0.001	0.001	0.000	0.000	0.000	0.000
231	B	231	TYR	0	-0.003	-0.021	39.330	0.001	0.001	0.000	0.000	0.000	0.000
232	B	232	THR	0	0.004	0.001	41.269	0.000	0.000	0.000	0.000	0.000	0.000
233	B	233	CYS	0	0.033	0.024	43.417	0.002	0.002	0.000	0.000	0.000	0.000
234	B	234	TRP	0	0.029	0.000	44.235	0.002	0.002	0.000	0.000	0.000	0.000
235	B	235	SER	0	-0.047	-0.026	45.029	0.001	0.001	0.000	0.000	0.000	0.000
236	B	236	GLU	-1	-0.893	-0.954	46.949	-0.046	-0.046	0.000	0.000	0.000	0.000
237	B	237	PHE	0	-0.002	0.007	49.142	0.002	0.002	0.000	0.000	0.000	0.000
238	B	238	THR	0	-0.023	-0.041	48.606	0.002	0.002	0.000	0.000	0.000	0.000
239	B	239	GLN	0	-0.023	0.004	48.969	-0.001	-0.001	0.000	0.000	0.000	0.000
240	B	240	LYS	1	0.852	0.928	52.730	0.037	0.037	0.000	0.000	0.000	0.000
241	B	241	THR	0	-0.031	-0.002	54.194	0.002	0.002	0.000	0.000	0.000	0.000
242	B	242	GLN	0	0.032	0.025	55.542	-0.001	-0.001	0.000	0.000	0.000	0.000
243	B	243	GLY	0	0.056	0.037	58.290	0.001	0.001	0.000	0.000	0.000	0.000
244	B	244	GLN	0	0.029	0.002	56.581	-0.002	-0.002	0.000	0.000	0.000	0.000
245	B	245	ILE	0	-0.038	-0.012	51.957	0.000	0.000	0.000	0.000	0.000	0.000
246	B	246	TYR	0	0.040	0.027	55.013	0.000	0.000	0.000	0.000	0.000	0.000
247	B	247	GLY	0	0.052	0.002	51.475	-0.001	-0.001	0.000	0.000	0.000	0.000
248	B	248	ILE	0	-0.022	0.002	50.027	0.001	0.001	0.000	0.000	0.000	0.000
249	B	249	LYS	1	0.762	0.895	41.319	0.039	0.039	0.000	0.000	0.000	0.000
250	B	250	VAL	0	0.023	-0.007	46.183	0.002	0.002	0.000	0.000	0.000	0.000
251	B	251	ASP	-1	-0.830	-0.913	42.175	-0.037	-0.037	0.000	0.000	0.000	0.000
252	B	252	ILE	0	0.033	0.021	42.906	0.003	0.003	0.000	0.000	0.000	0.000
253	B	253	ARG	1	0.791	0.886	42.698	0.019	0.019	0.000	0.000	0.000	0.000
254	B	254	ASP	-1	-0.830	-0.935	41.132	-0.023	-0.023	0.000	0.000	0.000	0.000
255	B	255	ALA	0	0.044	0.038	39.613	0.001	0.001	0.000	0.000	0.000	0.000
256	B	256	TYR	0	0.018	0.003	34.294	0.000	0.000	0.000	0.000	0.000	0.000
257	B	257	GLY	0	0.033	0.010	39.783	0.001	0.001	0.000	0.000	0.000	0.000
258	B	258	ASN	0	-0.073	-0.048	42.177	0.003	0.003	0.000	0.000	0.000	0.000
259	B	259	VAL	0	0.044	0.040	41.475	0.000	0.000	0.000	0.000	0.000	0.000
260	B	260	LYS	1	0.880	0.937	44.661	0.021	0.021	0.000	0.000	0.000	0.000
261	B	261	ILE	0	0.055	0.017	44.898	-0.001	-0.001	0.000	0.000	0.000	0.000
262	B	262	PRO	0	0.043	0.020	46.873	-0.001	-0.001	0.000	0.000	0.000	0.000
263	B	263	VAL	0	0.034	0.018	49.272	0.000	0.000	0.000	0.000	0.000	0.000
264	B	264	LEU	0	0.017	0.010	41.573	-0.001	-0.001	0.000	0.000	0.000	0.000
265	B	265	CYS	0	-0.037	-0.022	45.918	-0.001	-0.001	0.000	0.000	0.000	0.000
266	B	266	LYS	1	0.963	0.993	47.206	0.015	0.015	0.000	0.000	0.000	0.000
267	B	267	LEU	0	-0.007	0.020	44.955	0.000	0.000	0.000	0.000	0.000	0.000
268	B	268	ILE	0	-0.001	-0.014	42.166	-0.001	-0.001	0.000	0.000	0.000	0.000
269	B	269	GLN	0	-0.015	-0.010	44.894	0.000	0.000	0.000	0.000	0.000	0.000
270	B	270	SER	0	0.004	-0.001	47.498	0.001	0.001	0.000	0.000	0.000	0.000
271	B	271	ILE	0	-0.071	-0.016	42.857	-0.001	-0.001	0.000	0.000	0.000	0.000
272	B	272	PRO	0	0.032	0.006	45.142	0.001	0.001	0.000	0.000	0.000	0.000
273	B	273	THR	0	0.029	0.005	45.365	-0.001	-0.001	0.000	0.000	0.000	0.000
274	B	274	HIS	0	0.076	0.034	44.615	0.001	0.001	0.000	0.000	0.000	0.000
275	B	275	LEU	0	-0.058	-0.024	41.262	-0.002	-0.002	0.000	0.000	0.000	0.000
276	B	276	LEU	0	-0.064	-0.052	37.283	-0.001	-0.001	0.000	0.000	0.000	0.000
277	B	277	ASP	-1	-0.728	-0.846	41.067	-0.023	-0.023	0.000	0.000	0.000	0.000
278	B	278	SER	0	0.003	-0.004	43.260	0.002	0.002	0.000	0.000	0.000	0.000
279	B	279	GLU	-1	-0.760	-0.850	40.374	-0.023	-0.023	0.000	0.000	0.000	0.000
280	B	280	LYS	1	0.731	0.835	37.522	0.029	0.029	0.000	0.000	0.000	0.000
281	B	281	LYS	1	0.839	0.918	41.831	0.021	0.021	0.000	0.000	0.000	0.000
282	B	282	ASN	0	0.058	0.017	44.224	0.000	0.000	0.000	0.000	0.000	0.000
283	B	283	PHE	0	-0.059	-0.019	38.659	0.001	0.001	0.000	0.000	0.000	0.000
284	B	284	ILE	0	-0.014	0.000	38.406	-0.002	-0.002	0.000	0.000	0.000	0.000
285	B	285	VAL	0	0.036	0.008	40.322	0.001	0.001	0.000	0.000	0.000	0.000
286	B	286	ASP	-1	-0.858	-0.924	40.831	-0.011	-0.011	0.000	0.000	0.000	0.000
287	B	287	HIS	1	0.793	0.887	34.889	0.018	0.018	0.000	0.000	0.000	0.000
288	B	288	ILE	0	-0.042	-0.018	40.123	0.000	0.000	0.000	0.000	0.000	0.000
289	B	289	SER	0	0.049	0.022	41.948	0.000	0.000	0.000	0.000	0.000	0.000
290	B	290	ASN	0	-0.067	-0.023	42.073	0.003	0.003	0.000	0.000	0.000	0.000
291	B	291	GLN	0	0.005	0.010	38.291	-0.001	-0.001	0.000	0.000	0.000	0.000
292	B	292	PHE	0	0.020	0.006	35.736	0.002	0.002	0.000	0.000	0.000	0.000
293	B	293	VAL	0	-0.023	-0.006	36.055	-0.001	-0.001	0.000	0.000	0.000	0.000
294	B	294	ALA	0	0.060	0.034	35.205	0.001	0.001	0.000	0.000	0.000	0.000
295	B	295	PHE	0	0.001	-0.011	36.094	-0.002	-0.002	0.000	0.000	0.000	0.000
296	B	296	ARG	1	0.748	0.855	36.872	-0.010	-0.010	0.000	0.000	0.000	0.000
297	B	297	ARG	1	0.922	0.950	36.922	-0.033	-0.033	0.000	0.000	0.000	0.000
298	B	298	LYS	1	0.924	0.964	39.059	-0.012	-0.012	0.000	0.000	0.000	0.000
299	B	299	ILE	0	0.042	0.017	39.113	-0.001	-0.001	0.000	0.000	0.000	0.000
300	B	300	TYR	0	-0.085	-0.069	40.780	0.000	0.000	0.000	0.000	0.000	0.000
301	B	301	LYS	1	0.940	0.966	41.459	0.001	0.001	0.000	0.000	0.000	0.000
302	B	302	TRP	0	-0.037	-0.050	40.455	0.001	0.001	0.000	0.000	0.000	0.000
303	B	303	ASN	0	-0.032	-0.027	42.465	-0.001	-0.001	0.000	0.000	0.000	0.000
304	B	304	HIS	0	-0.026	0.002	42.744	0.000	0.000	0.000	0.000	0.000	0.000
305	B	305	GLY	0	0.039	0.037	42.593	-0.001	-0.001	0.000	0.000	0.000	0.000
306	B	306	LEU	0	-0.035	-0.008	38.018	0.001	0.001	0.000	0.000	0.000	0.000
307	B	307	LEU	0	0.034	0.017	35.296	-0.001	-0.001	0.000	0.000	0.000	0.000
308	B	308	GLN	0	0.017	0.025	33.204	-0.002	-0.002	0.000	0.000	0.000	0.000
309	B	309	GLY	0	-0.002	-0.016	29.867	0.003	0.003	0.000	0.000	0.000	0.000
310	B	310	ASP	-1	-0.783	-0.872	29.502	-0.028	-0.028	0.000	0.000	0.000	0.000
311	B	311	PRO	0	-0.061	-0.036	27.943	-0.004	-0.004	0.000	0.000	0.000	0.000
312	B	312	LEU	0	0.009	0.015	29.872	-0.004	-0.004	0.000	0.000	0.000	0.000
313	B	313	SER	0	0.002	-0.020	33.270	-0.002	-0.002	0.000	0.000	0.000	0.000
314	B	314	GLY	0	-0.003	0.007	32.604	0.000	0.000	0.000	0.000	0.000	0.000
315	B	315	CYS	0	0.012	0.053	33.248	0.002	0.002	0.000	0.000	0.000	0.000
316	B	316	LEU	0	0.036	0.011	34.961	0.001	0.001	0.000	0.000	0.000	0.000
317	B	317	CYS	0	-0.028	-0.004	37.078	0.002	0.002	0.000	0.000	0.000	0.000
318	B	318	GLU	-1	-0.841	-0.905	34.065	-0.059	-0.059	0.000	0.000	0.000	0.000
319	B	319	LEU	0	0.014	0.013	38.469	0.001	0.001	0.000	0.000	0.000	0.000
320	B	320	TYR	0	0.050	0.011	40.716	0.002	0.002	0.000	0.000	0.000	0.000
321	B	321	MET	0	-0.036	-0.016	41.148	0.002	0.002	0.000	0.000	0.000	0.000
322	B	322	ALA	0	-0.010	0.001	41.741	0.001	0.001	0.000	0.000	0.000	0.000
323	B	323	PHE	0	-0.001	-0.006	43.677	0.001	0.001	0.000	0.000	0.000	0.000
324	B	324	MET	0	0.005	0.006	46.419	0.002	0.002	0.000	0.000	0.000	0.000
325	B	325	ASP	-1	-0.766	-0.855	45.521	-0.038	-0.038	0.000	0.000	0.000	0.000
326	B	326	ARG	1	0.839	0.902	47.430	0.032	0.032	0.000	0.000	0.000	0.000
327	B	327	LEU	0	-0.023	0.009	49.209	0.001	0.001	0.000	0.000	0.000	0.000
328	B	328	TYR	0	0.014	0.000	51.083	0.001	0.001	0.000	0.000	0.000	0.000
329	B	329	PHE	0	0.022	-0.009	49.266	0.000	0.000	0.000	0.000	0.000	0.000
330	B	330	SER	0	-0.010	-0.001	50.343	-0.002	-0.002	0.000	0.000	0.000	0.000
331	B	331	ASN	0	-0.034	-0.002	51.351	-0.001	-0.001	0.000	0.000	0.000	0.000
332	B	332	LEU	0	0.029	0.012	52.472	-0.001	-0.001	0.000	0.000	0.000	0.000
333	B	333	ASP	-1	-0.766	-0.875	55.877	-0.029	-0.029	0.000	0.000	0.000	0.000
334	B	334	LYS	1	0.983	0.988	54.398	0.029	0.029	0.000	0.000	0.000	0.000
335	B	335	ASP	-1	-0.823	-0.903	54.460	-0.033	-0.033	0.000	0.000	0.000	0.000
336	B	336	ALA	0	-0.057	-0.018	53.361	0.000	0.000	0.000	0.000	0.000	0.000
337	B	337	PHE	0	-0.084	-0.028	44.100	-0.002	-0.002	0.000	0.000	0.000	0.000
338	B	338	ILE	0	0.024	-0.006	48.002	0.001	0.001	0.000	0.000	0.000	0.000
339	B	339	HIS	0	-0.027	-0.001	39.627	-0.002	-0.002	0.000	0.000	0.000	0.000
340	B	340	ARG	1	0.886	0.930	40.767	0.046	0.046	0.000	0.000	0.000	0.000
341	B	341	THR	0	-0.064	-0.027	37.034	-0.002	-0.002	0.000	0.000	0.000	0.000
342	B	342	VAL	0	-0.025	-0.020	35.962	0.000	0.000	0.000	0.000	0.000	0.000
343	B	343	ASP	-1	-0.889	-0.955	37.088	-0.041	-0.041	0.000	0.000	0.000	0.000
344	B	344	ASP	-1	-0.884	-0.915	38.867	-0.045	-0.045	0.000	0.000	0.000	0.000
345	B	345	TYR	0	0.027	-0.019	41.771	-0.001	-0.001	0.000	0.000	0.000	0.000
346	B	346	PHE	0	-0.071	-0.040	43.930	0.001	0.001	0.000	0.000	0.000	0.000
347	B	347	PHE	0	0.039	0.029	46.000	-0.001	-0.001	0.000	0.000	0.000	0.000
348	B	348	CYS	0	-0.022	-0.007	48.974	0.000	0.000	0.000	0.000	0.000	0.000
349	B	349	SER	0	0.033	0.016	51.809	0.000	0.000	0.000	0.000	0.000	0.000
350	B	350	PRO	0	0.041	0.026	55.291	0.000	0.000	0.000	0.000	0.000	0.000
351	B	351	HIS	0	0.041	0.030	58.126	0.002	0.002	0.000	0.000	0.000	0.000
352	B	352	PRO	0	0.028	0.000	59.054	0.000	0.000	0.000	0.000	0.000	0.000
353	B	353	HIS	0	0.010	-0.013	59.265	-0.001	-0.001	0.000	0.000	0.000	0.000
354	B	354	LYS	1	0.908	0.954	57.466	0.026	0.026	0.000	0.000	0.000	0.000
355	B	355	VAL	0	-0.058	-0.019	53.730	-0.001	-0.001	0.000	0.000	0.000	0.000
356	B	356	TYR	0	0.014	-0.014	55.576	-0.001	-0.001	0.000	0.000	0.000	0.000
357	B	357	ASP	-1	-0.808	-0.897	57.818	-0.022	-0.022	0.000	0.000	0.000	0.000
358	B	358	PHE	0	-0.028	-0.013	48.859	0.000	0.000	0.000	0.000	0.000	0.000
359	B	359	GLU	-1	-0.828	-0.910	53.438	-0.023	-0.023	0.000	0.000	0.000	0.000
360	B	360	LEU	0	-0.006	-0.015	54.512	0.000	0.000	0.000	0.000	0.000	0.000
361	B	361	LEU	0	0.018	0.022	53.977	0.000	0.000	0.000	0.000	0.000	0.000
362	B	362	ILE	0	-0.071	-0.032	47.928	0.000	0.000	0.000	0.000	0.000	0.000
363	B	363	LYS	1	0.807	0.887	51.182	0.022	0.022	0.000	0.000	0.000	0.000
364	B	364	GLY	0	0.013	0.029	53.260	0.001	0.001	0.000	0.000	0.000	0.000
365	B	365	VAL	0	-0.047	-0.006	49.714	0.000	0.000	0.000	0.000	0.000	0.000
366	B	366	TYR	0	-0.024	-0.037	46.509	0.000	0.000	0.000	0.000	0.000	0.000
367	B	367	GLN	0	0.075	0.055	48.245	0.000	0.000	0.000	0.000	0.000	0.000
368	B	368	VAL	0	0.037	0.006	47.068	-0.002	-0.002	0.000	0.000	0.000	0.000
369	B	369	ASN	0	-0.064	-0.039	43.399	0.004	0.004	0.000	0.000	0.000	0.000
370	B	370	PRO	0	0.042	0.019	47.345	-0.001	-0.001	0.000	0.000	0.000	0.000
371	B	371	THR	0	0.012	0.003	46.240	-0.001	-0.001	0.000	0.000	0.000	0.000
372	B	372	LYN	0	-0.038	-0.010	41.018	-0.002	-0.002	0.000	0.000	0.000	0.000
373	B	373	THR	0	-0.016	0.011	45.610	-0.002	-0.002	0.000	0.000	0.000	0.000
374	B	374	ARG	1	0.794	0.890	46.454	0.029	0.029	0.000	0.000	0.000	0.000
375	B	375	THR	0	0.042	0.001	48.982	-0.001	-0.001	0.000	0.000	0.000	0.000
376	B	376	ASN	0	0.032	0.015	51.774	0.001	0.001	0.000	0.000	0.000	0.000
377	B	377	LEU	0	0.028	0.025	54.396	0.001	0.001	0.000	0.000	0.000	0.000
378	B	378	PRO	0	0.029	0.019	57.330	0.000	0.000	0.000	0.000	0.000	0.000
379	B	379	THR	0	-0.034	-0.002	59.167	0.001	0.001	0.000	0.000	0.000	0.000
380	B	380	HIS	0	-0.016	-0.020	54.489	0.001	0.001	0.000	0.000	0.000	0.000
381	B	381	ARG	1	0.959	0.968	57.040	0.015	0.015	0.000	0.000	0.000	0.000
382	B	382	HIS	0	-0.010	-0.003	53.383	0.000	0.000	0.000	0.000	0.000	0.000
383	B	383	PRO	0	0.002	0.035	53.331	-0.001	-0.001	0.000	0.000	0.000	0.000
384	B	384	GLN	0	-0.051	-0.069	46.339	0.001	0.001	0.000	0.000	0.000	0.000
385	B	385	ASP	-1	-0.765	-0.869	51.109	-0.032	-0.032	0.000	0.000	0.000	0.000
386	B	386	GLU	-1	-0.906	-0.929	45.802	-0.043	-0.043	0.000	0.000	0.000	0.000
387	B	387	ILE	0	0.040	0.033	44.855	0.000	0.000	0.000	0.000	0.000	0.000
388	B	388	PRO	0	-0.070	-0.027	40.823	-0.003	-0.003	0.000	0.000	0.000	0.000
389	B	389	TYR	0	0.091	0.004	40.332	0.002	0.002	0.000	0.000	0.000	0.000
390	B	390	CYS	0	0.000	0.013	36.434	-0.003	-0.003	0.000	0.000	0.000	0.000
391	B	391	GLY	0	-0.044	-0.020	34.338	-0.005	-0.005	0.000	0.000	0.000	0.000
392	B	392	LYS	1	0.740	0.851	33.837	0.074	0.074	0.000	0.000	0.000	0.000
393	B	393	ILE	0	-0.007	-0.007	38.342	0.002	0.002	0.000	0.000	0.000	0.000
394	B	394	PHE	0	0.009	0.003	40.605	-0.003	-0.003	0.000	0.000	0.000	0.000
395	B	395	ASN	0	-0.003	0.011	44.817	0.003	0.003	0.000	0.000	0.000	0.000
396	B	396	LEU	0	-0.020	-0.014	48.062	-0.001	-0.001	0.000	0.000	0.000	0.000
397	B	397	THR	0	0.050	0.026	50.862	0.000	0.000	0.000	0.000	0.000	0.000
398	B	398	THR	0	-0.039	-0.049	50.181	-0.001	-0.001	0.000	0.000	0.000	0.000
399	B	399	ARG	1	0.814	0.885	49.290	0.034	0.034	0.000	0.000	0.000	0.000
400	B	400	GLN	0	0.003	0.025	45.860	-0.005	-0.005	0.000	0.000	0.000	0.000
401	B	401	VAL	0	-0.015	-0.009	40.436	0.000	0.000	0.000	0.000	0.000	0.000
402	B	402	ARG	1	0.855	0.919	39.555	0.053	0.053	0.000	0.000	0.000	0.000
403	B	403	THR	0	-0.042	-0.055	33.583	-0.001	-0.001	0.000	0.000	0.000	0.000
404	B	404	LEU	0	-0.034	0.013	36.477	0.003	0.003	0.000	0.000	0.000	0.000
405	B	405	TYR	0	0.039	-0.011	32.088	-0.003	-0.003	0.000	0.000	0.000	0.000
406	B	406	LYS	1	0.958	0.977	32.665	0.058	0.058	0.000	0.000	0.000	0.000
407	B	407	LEU	0	-0.003	-0.011	31.502	-0.005	-0.005	0.000	0.000	0.000	0.000
408	B	408	PRO	0	0.036	0.038	33.897	0.002	0.002	0.000	0.000	0.000	0.000
409	B	409	PRO	0	0.109	0.048	36.347	-0.002	-0.002	0.000	0.000	0.000	0.000
410	B	410	ASN	0	0.008	-0.009	36.759	0.001	0.001	0.000	0.000	0.000	0.000
411	B	411	TYR	0	-0.022	-0.009	28.314	-0.002	-0.002	0.000	0.000	0.000	0.000
412	B	412	GLU	-1	-0.779	-0.872	28.845	-0.026	-0.026	0.000	0.000	0.000	0.000
413	B	413	ILE	0	0.022	0.014	28.545	-0.006	-0.006	0.000	0.000	0.000	0.000
414	B	414	ARG	1	0.811	0.884	24.028	0.033	0.033	0.000	0.000	0.000	0.000
415	B	415	HIS	0	0.027	0.044	23.929	-0.021	-0.021	0.000	0.000	0.000	0.000
416	B	416	LYS	1	0.796	0.915	24.993	0.067	0.067	0.000	0.000	0.000	0.000
417	B	417	PHE	0	-0.019	-0.010	21.759	-0.013	-0.013	0.000	0.000	0.000	0.000
418	B	418	LYS	1	0.854	0.940	14.056	0.269	0.269	0.000	0.000	0.000	0.000
419	B	419	LEU	0	0.019	0.004	17.059	-0.033	-0.033	0.000	0.000	0.000	0.000
420	B	420	TRP	0	0.029	0.036	13.028	-0.044	-0.044	0.000	0.000	0.000	0.000
421	B	421	ASN	0	0.031	-0.017	10.390	0.060	0.060	0.000	0.000	0.000	0.000
422	B	422	PHE	0	0.038	0.006	7.518	-0.192	-0.192	0.000	0.000	0.000	0.000
423	B	423	ASN	0	0.025	0.018	6.294	-0.120	-0.120	0.000	0.000	0.000	0.000
424	B	424	ASN	0	0.004	0.006	6.039	-0.148	-0.148	0.000	0.000	0.000	0.000
425	B	425	GLN	0	0.057	0.036	5.647	0.326	0.326	0.000	0.000	0.000	0.000
426	B	426	ILE	0	-0.021	0.005	7.213	-0.212	-0.212	0.000	0.000	0.000	0.000
427	B	427	SER	0	0.052	0.009	7.087	0.048	0.048	0.000	0.000	0.000	0.000
428	B	428	ASP	-1	-0.848	-0.890	8.498	0.199	0.199	0.000	0.000	0.000	0.000
429	B	429	ASP	-1	-0.774	-0.858	10.607	-0.145	-0.145	0.000	0.000	0.000	0.000
430	B	430	ASN	0	0.026	0.017	11.215	0.012	0.012	0.000	0.000	0.000	0.000
431	B	431	PRO	0	0.018	-0.005	13.128	-0.058	-0.058	0.000	0.000	0.000	0.000
432	B	432	ALA	0	0.034	0.021	15.923	-0.007	-0.007	0.000	0.000	0.000	0.000
433	B	433	ARG	1	0.931	0.954	8.045	1.033	1.033	0.000	0.000	0.000	0.000
434	B	434	PHE	0	-0.019	-0.013	14.238	-0.007	-0.007	0.000	0.000	0.000	0.000
435	B	435	LEU	0	0.012	0.002	15.475	0.013	0.013	0.000	0.000	0.000	0.000
436	B	436	GLN	0	0.005	-0.007	17.331	0.016	0.016	0.000	0.000	0.000	0.000
437	B	437	LYS	1	0.822	0.902	12.994	0.419	0.419	0.000	0.000	0.000	0.000
438	B	438	ALA	0	-0.022	-0.010	16.617	0.012	0.012	0.000	0.000	0.000	0.000
439	B	439	MET	0	-0.017	0.004	19.214	0.029	0.029	0.000	0.000	0.000	0.000
440	B	440	ASP	-1	-0.807	-0.870	17.470	-0.322	-0.322	0.000	0.000	0.000	0.000
441	B	441	PHE	0	-0.010	-0.012	20.828	0.010	0.010	0.000	0.000	0.000	0.000
442	B	442	PRO	0	0.030	0.001	19.680	0.013	0.013	0.000	0.000	0.000	0.000
443	B	443	PHE	0	-0.041	-0.015	21.526	0.009	0.009	0.000	0.000	0.000	0.000
444	B	444	ILE	0	0.033	0.016	22.946	0.013	0.013	0.000	0.000	0.000	0.000
445	B	445	CYS	0	0.041	0.020	25.328	0.008	0.008	0.000	0.000	0.000	0.000
446	B	446	ASN	0	0.003	-0.007	27.243	0.008	0.008	0.000	0.000	0.000	0.000
447	B	447	SER	0	0.001	0.008	29.984	0.007	0.007	0.000	0.000	0.000	0.000
448	B	448	PHE	0	-0.012	-0.019	29.898	0.002	0.002	0.000	0.000	0.000	0.000
449	B	449	THR	0	-0.035	-0.024	31.871	-0.002	-0.002	0.000	0.000	0.000	0.000
450	B	450	LYS	1	0.944	0.976	33.696	0.076	0.076	0.000	0.000	0.000	0.000
451	B	451	PHE	0	0.054	0.021	36.684	0.002	0.002	0.000	0.000	0.000	0.000
452	B	452	GLU	-1	-0.763	-0.824	35.111	-0.078	-0.078	0.000	0.000	0.000	0.000
453	B	453	PHE	0	0.010	-0.012	33.646	0.001	0.001	0.000	0.000	0.000	0.000
454	B	454	ASN	0	0.030	0.033	38.797	0.003	0.003	0.000	0.000	0.000	0.000
455	B	455	THR	0	-0.030	-0.017	41.662	0.001	0.001	0.000	0.000	0.000	0.000
456	B	456	VAL	0	0.012	0.015	44.620	0.002	0.002	0.000	0.000	0.000	0.000
457	B	457	PHE	0	0.081	0.036	42.189	0.001	0.001	0.000	0.000	0.000	0.000
458	B	458	ASN	0	-0.031	0.000	41.684	0.005	0.005	0.000	0.000	0.000	0.000
459	B	459	ASP	-1	-0.708	-0.822	45.711	-0.043	-0.043	0.000	0.000	0.000	0.000
460	B	460	GLN	0	0.033	-0.010	44.916	-0.002	-0.002	0.000	0.000	0.000	0.000
461	B	461	ARG	1	0.839	0.898	44.390	0.038	0.038	0.000	0.000	0.000	0.000
462	B	462	THR	0	-0.007	-0.017	42.902	-0.001	-0.001	0.000	0.000	0.000	0.000
463	B	463	VAL	0	-0.002	0.014	39.679	-0.003	-0.003	0.000	0.000	0.000	0.000
464	B	464	PHE	0	-0.023	-0.026	39.643	-0.004	-0.004	0.000	0.000	0.000	0.000
465	B	465	ALA	0	0.045	0.025	39.838	-0.003	-0.003	0.000	0.000	0.000	0.000
466	B	466	ASN	0	0.013	0.009	37.404	0.000	0.000	0.000	0.000	0.000	0.000
467	B	467	PHE	0	-0.015	-0.009	32.670	-0.006	-0.006	0.000	0.000	0.000	0.000
468	B	468	TYR	0	-0.015	-0.023	35.022	-0.006	-0.006	0.000	0.000	0.000	0.000
469	B	469	ASP	-1	-0.702	-0.815	35.542	-0.061	-0.061	0.000	0.000	0.000	0.000
470	B	470	ALA	0	0.001	0.002	31.647	-0.003	-0.003	0.000	0.000	0.000	0.000
471	B	471	MET	0	-0.003	-0.004	29.874	-0.010	-0.010	0.000	0.000	0.000	0.000
472	B	472	ILE	0	-0.003	0.014	31.483	-0.002	-0.002	0.000	0.000	0.000	0.000
473	B	473	CYS	0	-0.076	-0.029	28.983	0.000	0.000	0.000	0.000	0.000	0.000
474	B	474	VAL	0	-0.012	-0.010	26.234	-0.007	-0.007	0.000	0.000	0.000	0.000
475	B	475	ALA	0	0.035	0.030	27.021	-0.006	-0.006	0.000	0.000	0.000	0.000
476	B	476	TYR	0	0.010	-0.017	28.789	0.003	0.003	0.000	0.000	0.000	0.000
477	B	477	LYS	1	0.812	0.924	19.746	0.209	0.209	0.000	0.000	0.000	0.000
478	B	478	PHE	0	0.043	0.011	23.733	-0.010	-0.010	0.000	0.000	0.000	0.000
479	B	479	ASP	-1	-0.734	-0.812	25.028	-0.060	-0.060	0.000	0.000	0.000	0.000
480	B	480	ALA	0	-0.020	-0.016	23.874	0.005	0.005	0.000	0.000	0.000	0.000
481	B	481	ALA	0	-0.006	-0.010	20.743	0.000	0.000	0.000	0.000	0.000	0.000
482	B	482	MET	0	0.053	0.032	21.002	0.000	0.000	0.000	0.000	0.000	0.000
483	B	483	MET	0	-0.048	-0.018	22.943	0.017	0.017	0.000	0.000	0.000	0.000
484	B	484	ALA	0	-0.027	0.007	18.337	0.016	0.016	0.000	0.000	0.000	0.000
485	B	485	LEU	0	-0.001	-0.005	17.439	0.014	0.014	0.000	0.000	0.000	0.000
486	B	486	ARG	1	0.952	0.978	19.066	0.049	0.049	0.000	0.000	0.000	0.000
487	B	487	THR	0	-0.065	-0.046	20.329	0.018	0.018	0.000	0.000	0.000	0.000
488	B	488	SER	0	-0.087	-0.073	14.336	0.026	0.026	0.000	0.000	0.000	0.000
489	B	489	PHE	0	0.013	0.011	12.600	0.030	0.030	0.000	0.000	0.000	0.000
490	B	490	LEU	0	-0.056	-0.004	15.685	0.014	0.014	0.000	0.000	0.000	0.000
491	B	491	VAL	0	0.017	0.016	18.311	0.004	0.004	0.000	0.000	0.000	0.000
492	B	492	ASN	0	-0.028	-0.018	20.169	0.009	0.009	0.000	0.000	0.000	0.000
493	B	493	ASP	-1	-0.765	-0.866	22.656	-0.059	-0.059	0.000	0.000	0.000	0.000
494	B	494	PHE	0	-0.029	-0.043	22.686	-0.014	-0.014	0.000	0.000	0.000	0.000
495	B	495	GLY	0	0.025	0.013	24.892	-0.007	-0.007	0.000	0.000	0.000	0.000
496	B	496	PHE	0	0.022	0.000	19.813	-0.010	-0.010	0.000	0.000	0.000	0.000
497	B	497	ILE	0	-0.014	-0.004	22.619	-0.012	-0.012	0.000	0.000	0.000	0.000
498	B	498	TRP	0	0.082	0.032	25.181	-0.005	-0.005	0.000	0.000	0.000	0.000
499	B	499	LEU	0	0.079	0.052	25.785	-0.001	-0.001	0.000	0.000	0.000	0.000
500	B	500	VAL	0	0.037	0.032	21.596	-0.007	-0.007	0.000	0.000	0.000	0.000
501	B	501	LEU	0	-0.012	0.016	24.550	-0.005	-0.005	0.000	0.000	0.000	0.000
502	B	502	SER	0	0.031	0.000	27.520	0.003	0.003	0.000	0.000	0.000	0.000
503	B	503	SER	0	-0.046	-0.032	25.287	0.001	0.001	0.000	0.000	0.000	0.000
504	B	504	THR	0	-0.048	-0.042	25.071	-0.009	-0.009	0.000	0.000	0.000	0.000
505	B	505	VAL	0	0.006	0.001	26.834	0.000	0.000	0.000	0.000	0.000	0.000
506	B	506	ARG	1	0.964	0.991	27.024	0.143	0.143	0.000	0.000	0.000	0.000
507	B	507	ALA	0	-0.012	-0.008	26.654	0.002	0.002	0.000	0.000	0.000	0.000
508	B	508	TYR	0	-0.027	-0.049	24.171	0.004	0.004	0.000	0.000	0.000	0.000
509	B	509	ALA	0	0.056	0.037	30.116	0.004	0.004	0.000	0.000	0.000	0.000
510	B	510	SER	0	0.003	-0.001	31.073	0.003	0.003	0.000	0.000	0.000	0.000
511	B	511	ARG	1	0.866	0.950	23.815	0.176	0.176	0.000	0.000	0.000	0.000
512	B	512	ALA	0	0.035	0.016	31.464	0.003	0.003	0.000	0.000	0.000	0.000
513	B	513	PHE	0	-0.005	-0.001	34.462	0.003	0.003	0.000	0.000	0.000	0.000
514	B	514	LYS	1	0.942	0.976	31.570	0.117	0.117	0.000	0.000	0.000	0.000
515	B	515	LYS	1	0.892	0.962	31.062	0.115	0.115	0.000	0.000	0.000	0.000
516	B	516	ILE	0	0.017	0.006	35.945	0.003	0.003	0.000	0.000	0.000	0.000
517	B	517	VAL	0	-0.045	-0.020	38.881	0.004	0.004	0.000	0.000	0.000	0.000
518	B	518	THR	0	-0.027	-0.028	36.312	0.001	0.001	0.000	0.000	0.000	0.000
519	B	519	TYR	0	-0.026	-0.016	35.193	-0.001	-0.001	0.000	0.000	0.000	0.000
520	B	520	LYS	1	0.971	0.992	40.959	0.063	0.063	0.000	0.000	0.000	0.000
521	B	521	GLY	0	0.041	0.017	44.034	0.000	0.000	0.000	0.000	0.000	0.000
522	B	522	GLY	0	0.034	0.014	47.374	0.000	0.000	0.000	0.000	0.000	0.000
523	B	523	LYS	1	0.866	0.936	48.302	0.045	0.045	0.000	0.000	0.000	0.000
524	B	524	TYR	0	-0.039	-0.028	43.891	0.000	0.000	0.000	0.000	0.000	0.000
525	B	525	ARG	1	0.887	0.948	47.968	0.044	0.044	0.000	0.000	0.000	0.000
526	B	526	LYS	1	1.002	0.986	47.357	0.050	0.050	0.000	0.000	0.000	0.000
527	B	527	VAL	0	-0.049	0.005	41.607	0.000	0.000	0.000	0.000	0.000	0.000
528	B	528	THR	0	0.036	0.005	42.400	-0.001	-0.001	0.000	0.000	0.000	0.000
529	B	529	PHE	0	0.050	0.016	33.793	-0.001	-0.001	0.000	0.000	0.000	0.000
530	B	530	GLN	0	0.064	0.025	38.328	-0.005	-0.005	0.000	0.000	0.000	0.000
531	B	531	CYS	0	0.021	0.022	40.300	0.001	0.001	0.000	0.000	0.000	0.000
532	B	532	LEU	0	0.000	0.007	36.926	0.000	0.000	0.000	0.000	0.000	0.000
533	B	533	LYS	1	0.832	0.897	34.964	0.074	0.074	0.000	0.000	0.000	0.000
534	B	534	SER	0	-0.024	-0.019	37.010	-0.001	-0.001	0.000	0.000	0.000	0.000
535	B	535	ILE	0	-0.006	0.004	37.608	0.001	0.001	0.000	0.000	0.000	0.000
536	B	536	ALA	0	-0.005	-0.006	33.411	0.000	0.000	0.000	0.000	0.000	0.000
537	B	537	TRP	0	-0.002	-0.023	32.150	-0.002	-0.002	0.000	0.000	0.000	0.000
538	B	538	ARG	1	0.824	0.902	36.053	0.050	0.050	0.000	0.000	0.000	0.000
539	B	539	ALA	0	0.024	0.017	34.609	0.003	0.003	0.000	0.000	0.000	0.000
540	B	540	PHE	0	-0.001	-0.025	28.224	-0.001	-0.001	0.000	0.000	0.000	0.000
541	B	541	LEU	0	0.015	0.009	33.662	0.003	0.003	0.000	0.000	0.000	0.000
542	B	542	ALA	0	-0.016	0.002	36.773	0.004	0.004	0.000	0.000	0.000	0.000
543	B	543	VAL	0	-0.012	-0.011	31.126	0.004	0.004	0.000	0.000	0.000	0.000
544	B	544	LEU	0	-0.024	-0.015	30.732	0.003	0.003	0.000	0.000	0.000	0.000
545	B	545	LYS	1	0.968	0.974	34.176	0.041	0.041	0.000	0.000	0.000	0.000
546	B	546	ARG	1	0.810	0.899	34.942	0.044	0.044	0.000	0.000	0.000	0.000
547	B	547	ARG	1	0.765	0.838	29.305	0.045	0.045	0.000	0.000	0.000	0.000
548	B	548	THR	0	0.008	0.005	34.571	-0.002	-0.002	0.000	0.000	0.000	0.000
549	B	549	GLU	-1	-0.804	-0.896	34.048	-0.025	-0.025	0.000	0.000	0.000	0.000
550	B	550	ILE	0	-0.055	-0.041	29.236	0.000	0.000	0.000	0.000	0.000	0.000
551	B	551	TYR	0	-0.054	-0.060	28.308	-0.006	-0.006	0.000	0.000	0.000	0.000
552	B	552	LYS	1	0.911	0.964	33.073	0.023	0.023	0.000	0.000	0.000	0.000
553	B	553	GLY	0	0.072	0.024	35.061	-0.001	-0.001	0.000	0.000	0.000	0.000
554	B	554	LEU	0	-0.045	-0.024	29.895	-0.003	-0.003	0.000	0.000	0.000	0.000
555	B	555	ILE	0	-0.010	-0.022	33.742	-0.003	-0.003	0.000	0.000	0.000	0.000
556	B	556	ASP	-1	-0.726	-0.844	36.732	-0.034	-0.034	0.000	0.000	0.000	0.000
557	B	557	ARG	1	0.904	0.989	31.109	0.063	0.063	0.000	0.000	0.000	0.000
558	B	558	ILE	0	-0.026	-0.018	33.669	-0.003	-0.003	0.000	0.000	0.000	0.000
559	B	559	LYS	1	0.857	0.911	37.405	0.036	0.036	0.000	0.000	0.000	0.000
560	B	560	SER	0	-0.006	-0.005	40.028	0.000	0.000	0.000	0.000	0.000	0.000
561	B	561	ARG	1	0.934	0.975	35.096	0.056	0.056	0.000	0.000	0.000	0.000
562	B	562	GLU	-1	-0.746	-0.853	36.082	-0.076	-0.076	0.000	0.000	0.000	0.000
563	B	563	LYS	1	0.941	0.996	39.633	0.051	0.051	0.000	0.000	0.000	0.000
564	B	564	LEU	0	0.007	0.003	39.172	-0.002	-0.002	0.000	0.000	0.000	0.000
565	B	565	THR	0	0.005	-0.004	42.263	0.001	0.001	0.000	0.000	0.000	0.000
566	B	566	MET	0	-0.005	0.013	43.500	-0.001	-0.001	0.000	0.000	0.000	0.000
567	B	567	LYS	1	0.964	0.972	45.495	0.043	0.043	0.000	0.000	0.000	0.000
568	B	568	PHE	0	-0.013	-0.009	45.073	-0.002	-0.002	0.000	0.000	0.000	0.000
569	B	569	HIS	0	0.025	0.008	48.305	0.002	0.002	0.000	0.000	0.000	0.000
570	B	570	ASP	-1	-0.797	-0.894	50.187	-0.041	-0.041	0.000	0.000	0.000	0.000
571	B	571	GLY	0	0.036	0.024	52.002	0.000	0.000	0.000	0.000	0.000	0.000
572	B	572	GLU	-1	-0.868	-0.915	52.570	-0.032	-0.032	0.000	0.000	0.000	0.000
573	B	573	VAL	0	-0.080	-0.045	47.686	-0.001	-0.001	0.000	0.000	0.000	0.000
574	B	574	ASP	-1	-0.717	-0.827	47.789	-0.037	-0.037	0.000	0.000	0.000	0.000
575	B	575	ALA	0	-0.024	-0.025	47.297	-0.003	-0.003	0.000	0.000	0.000	0.000
576	B	576	SER	0	0.042	-0.017	47.103	-0.001	-0.001	0.000	0.000	0.000	0.000
577	B	577	TYR	0	-0.088	-0.074	40.094	0.000	0.000	0.000	0.000	0.000	0.000
578	B	578	PHE	0	-0.008	-0.019	41.176	-0.002	-0.002	0.000	0.000	0.000	0.000
579	B	579	CYS	0	-0.028	0.009	42.652	-0.001	-0.001	0.000	0.000	0.000	0.000
580	B	580	LYS	1	0.899	0.953	42.114	0.040	0.040	0.000	0.000	0.000	0.000
581	B	581	LEU	0	-0.013	0.011	36.398	-0.003	-0.003	0.000	0.000	0.000	0.000
582	B	582	PRO	0	0.049	0.036	38.389	0.003	0.003	0.000	0.000	0.000	0.000
583	B	583	GLU	-1	-0.687	-0.811	39.905	-0.034	-0.034	0.000	0.000	0.000	0.000
584	B	584	LYS	1	0.804	0.906	37.337	0.059	0.059	0.000	0.000	0.000	0.000
585	B	585	PHE	0	-0.063	-0.041	33.433	-0.003	-0.003	0.000	0.000	0.000	0.000
586	B	586	ARG	1	0.805	0.885	36.542	0.029	0.029	0.000	0.000	0.000	0.000
587	B	587	PHE	0	0.050	0.027	38.825	0.002	0.002	0.000	0.000	0.000	0.000
588	B	588	VAL	0	-0.037	0.006	33.179	0.002	0.002	0.000	0.000	0.000	0.000
589	B	589	LYS	1	0.877	0.931	32.348	0.021	0.021	0.000	0.000	0.000	0.000
590	B	590	ILE	0	0.026	0.000	30.536	-0.006	-0.006	0.000	0.000	0.000	0.000
591	B	591	ASN	0	0.011	0.021	29.973	-0.003	-0.003	0.000	0.000	0.000	0.000
592	B	592	ARG	1	0.816	0.884	22.042	0.032	0.032	0.000	0.000	0.000	0.000
593	B	593	LYS	1	0.993	0.983	29.680	-0.003	-0.003	0.000	0.000	0.000	0.000
594	B	594	ALA	0	0.007	-0.001	29.595	-0.003	-0.003	0.000	0.000	0.000	0.000
595	B	595	SER	0	-0.028	-0.008	31.090	0.001	0.001	0.000	0.000	0.000	0.000
596	B	596	ILE	0	0.012	0.034	29.547	0.005	0.005	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

Interactive mode: IFIE and PIEDA for fragment #1(B:1:MET)