FMO DATABASE

FMODB ID: 17QLZ

Calculation Name: 5K2Y-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5K2Y

Chain ID: A

ChEMBL ID:

UniProt ID: P71894

Base Structure: X-ray

Registration Date: 2023-09-20

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptH
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	400
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-6395776.588764
FMO2-HF: Nuclear repulsion	6246780.205386
FMO2-HF: Total energy	-148996.383378
FMO2-MP2: Total energy	-149438.460803

3D Structure

Snapshot

Ligand structure

Ligand Interaction

Ligand binding energy

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

Interactive mode: IFIE and PIEDA for fragment #1(A:39:ILE)

Summations of interaction energy for fragment #1(A:39:ILE)

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.
-17.391	-6.738	2.929	-4.549	-9.033	-0.029

Interaction energy analysis for fragmet #1(A:39:ILE)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.013 / q_NPA : -0.018

Distance from base fragment(s) [Å]

Dist

Interaction energy by IFIE and PIEDA
[kcal/mol]

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

Fragment charge [e]

FCHARGE q_Mulliken
q_NPA q(I=>J)

Residue

Res # RES

Sort

Graph Options

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

frag_NumFragment number.	ChainChain species.	Res #Residue number.	RES3-letter code of amino acid residue, ligand and solvent molecule.	FCHARGEFormal charge [e].	q_MullikenFragment charge evaluated by Mulliken charge [e].	q_NPAFragment charge evaluated by natural population analysis(NPA) charge [e].	DISTDistance from Ligand [Å].	TotalIFIE at MP2 level [kcal/mol].	ESElectro static interaction energy by PIEDA [kcal/mol].	EXExchange-repulsion energy by PIEDA [kcal/mol].	CT+mixCharge transfer and mixing terms energy by PIEDA [kcal/mol].	DI(MP2)Dispersion energy by PIEDA [kcal/mol].	q(I=>J)Charge transfer value from I to J fragmens [e].
3	A	41	VAL	0	0.004	0.023	2.921	-1.526	0.818	0.091	-0.946	-1.489	0.000
4	A	42	THR	0	-0.022	-0.027	4.632	0.077	0.128	-0.001	-0.008	-0.041	0.000
5	A	43	VAL	0	-0.018	-0.019	8.305	-0.037	-0.037	0.000	0.000	0.000	0.000
6	A	44	ARG	1	0.774	0.859	11.297	0.024	0.024	0.000	0.000	0.000	0.000
7	A	45	LEU	0	-0.039	-0.022	14.638	-0.033	-0.033	0.000	0.000	0.000	0.000
8	A	46	TRP	0	0.029	0.000	18.043	0.023	0.023	0.000	0.000	0.000	0.000
9	A	47	ASP	-1	-0.870	-0.920	21.402	-0.075	-0.075	0.000	0.000	0.000	0.000
10	A	48	GLU	-1	-0.919	-0.960	21.338	-0.021	-0.021	0.000	0.000	0.000	0.000
11	A	49	PRO	0	0.038	0.011	21.939	-0.010	-0.010	0.000	0.000	0.000	0.000
12	A	50	ILE	0	0.031	0.000	19.551	-0.019	-0.019	0.000	0.000	0.000	0.000
13	A	51	ALA	0	0.000	0.017	17.813	-0.036	-0.036	0.000	0.000	0.000	0.000
14	A	52	ALA	0	-0.051	-0.023	17.619	-0.024	-0.024	0.000	0.000	0.000	0.000
15	A	53	ALA	0	0.020	0.012	19.225	-0.021	-0.021	0.000	0.000	0.000	0.000
16	A	54	TYR	0	-0.002	-0.041	14.723	-0.030	-0.030	0.000	0.000	0.000	0.000
17	A	55	ARG	1	0.909	0.960	14.664	-0.018	-0.018	0.000	0.000	0.000	0.000
18	A	56	GLN	0	-0.041	-0.019	15.315	-0.044	-0.044	0.000	0.000	0.000	0.000
19	A	57	SER	0	-0.011	-0.009	15.542	-0.055	-0.055	0.000	0.000	0.000	0.000
20	A	58	PHE	0	0.041	-0.017	10.774	-0.065	-0.065	0.000	0.000	0.000	0.000
21	A	59	ALA	0	0.025	0.029	11.410	-0.122	-0.122	0.000	0.000	0.000	0.000
22	A	60	ALA	0	-0.067	-0.043	13.029	-0.036	-0.036	0.000	0.000	0.000	0.000
23	A	61	PHE	0	0.018	0.010	6.921	0.032	0.032	0.000	0.000	0.000	0.000
24	A	62	THR	0	0.030	-0.003	7.227	0.057	0.057	0.000	0.000	0.000	0.000
25	A	63	ARG	1	0.876	0.949	9.515	0.400	0.400	0.000	0.000	0.000	0.000
26	A	64	SER	0	-0.016	-0.007	12.358	0.012	0.012	0.000	0.000	0.000	0.000
27	A	65	HIS	1	0.855	0.945	7.829	1.380	1.380	0.000	0.000	0.000	0.000
28	A	66	PRO	0	0.041	0.013	7.195	-0.446	-0.446	0.000	0.000	0.000	0.000
29	A	67	ASP	-1	-0.953	-0.963	3.534	-3.753	-3.252	0.006	-0.112	-0.395	0.000
30	A	68	ILE	0	-0.032	-0.015	2.652	-9.505	-4.981	1.469	-2.509	-3.484	-0.026
31	A	69	GLU	-1	-0.835	-0.881	3.632	1.317	1.990	0.005	-0.124	-0.555	0.000
32	A	70	VAL	0	0.030	0.017	5.134	-0.347	-0.382	-0.001	-0.011	0.047	0.000
33	A	71	ARG	1	0.733	0.849	7.464	0.239	0.239	0.000	0.000	0.000	0.000
34	A	72	THR	0	0.041	0.016	9.764	-0.034	-0.034	0.000	0.000	0.000	0.000
35	A	73	ASN	0	-0.082	-0.048	12.921	0.083	0.083	0.000	0.000	0.000	0.000
36	A	74	LEU	0	0.036	0.019	14.935	-0.027	-0.027	0.000	0.000	0.000	0.000
37	A	75	VAL	0	0.009	0.013	18.431	0.029	0.029	0.000	0.000	0.000	0.000
38	A	76	ALA	0	0.039	0.013	20.949	-0.018	-0.018	0.000	0.000	0.000	0.000
39	A	77	TYR	0	0.036	-0.002	24.580	0.000	0.000	0.000	0.000	0.000	0.000
40	A	78	SER	0	-0.033	-0.014	25.874	0.001	0.001	0.000	0.000	0.000	0.000
41	A	79	THR	0	0.054	0.038	25.078	0.002	0.002	0.000	0.000	0.000	0.000
42	A	80	TYR	0	-0.002	0.002	18.171	0.008	0.008	0.000	0.000	0.000	0.000
43	A	81	PHE	0	0.023	0.002	22.261	0.001	0.001	0.000	0.000	0.000	0.000
44	A	82	GLU	-1	-0.882	-0.946	24.027	0.004	0.004	0.000	0.000	0.000	0.000
45	A	83	THR	0	-0.010	-0.006	20.487	0.013	0.013	0.000	0.000	0.000	0.000
46	A	84	LEU	0	-0.021	-0.004	17.163	0.014	0.014	0.000	0.000	0.000	0.000
47	A	85	ARG	1	0.852	0.941	20.087	0.022	0.022	0.000	0.000	0.000	0.000
48	A	86	THR	0	0.017	0.005	22.270	0.001	0.001	0.000	0.000	0.000	0.000
49	A	87	ASP	-1	-0.783	-0.870	17.037	0.117	0.117	0.000	0.000	0.000	0.000
50	A	88	VAL	0	-0.043	-0.035	17.134	0.010	0.010	0.000	0.000	0.000	0.000
51	A	89	ALA	0	-0.079	-0.043	18.477	0.005	0.005	0.000	0.000	0.000	0.000
52	A	90	GLY	0	-0.022	-0.006	19.893	-0.001	-0.001	0.000	0.000	0.000	0.000
53	A	91	GLY	0	-0.049	-0.018	15.800	0.025	0.025	0.000	0.000	0.000	0.000
54	A	92	SER	0	0.005	0.009	13.903	0.034	0.034	0.000	0.000	0.000	0.000
55	A	93	ALA	0	-0.039	-0.005	14.567	0.003	0.003	0.000	0.000	0.000	0.000
56	A	94	ASP	-1	-0.797	-0.897	10.902	0.103	0.103	0.000	0.000	0.000	0.000
57	A	95	ASP	-1	-0.807	-0.890	6.471	-0.190	-0.190	0.000	0.000	0.000	0.000
58	A	96	ILE	0	-0.013	-0.004	8.966	-0.031	-0.031	0.000	0.000	0.000	0.000
59	A	97	PHE	0	-0.015	0.000	11.373	0.047	0.047	0.000	0.000	0.000	0.000
60	A	98	TRP	0	0.038	0.019	14.943	0.001	0.001	0.000	0.000	0.000	0.000
61	A	99	LEU	0	-0.029	-0.008	18.220	0.029	0.029	0.000	0.000	0.000	0.000
62	A	100	SER	0	0.090	0.031	21.199	-0.008	-0.008	0.000	0.000	0.000	0.000
63	A	101	ASN	0	0.097	0.031	24.846	-0.002	-0.002	0.000	0.000	0.000	0.000
64	A	102	ALA	0	-0.069	-0.018	27.450	0.004	0.004	0.000	0.000	0.000	0.000
65	A	103	TYR	0	-0.018	-0.019	25.195	0.008	0.008	0.000	0.000	0.000	0.000
66	A	104	PHE	0	-0.030	0.001	22.602	0.005	0.005	0.000	0.000	0.000	0.000
67	A	105	ALA	0	0.039	0.022	23.915	0.000	0.000	0.000	0.000	0.000	0.000
68	A	106	ALA	0	0.045	0.016	26.246	0.001	0.001	0.000	0.000	0.000	0.000
69	A	107	TYR	0	-0.020	-0.012	20.663	0.006	0.006	0.000	0.000	0.000	0.000
70	A	108	ALA	0	0.012	0.010	22.067	-0.001	-0.001	0.000	0.000	0.000	0.000
71	A	109	ASP	-1	-0.791	-0.860	23.118	-0.068	-0.068	0.000	0.000	0.000	0.000
72	A	110	SER	0	-0.093	-0.050	24.068	0.004	0.004	0.000	0.000	0.000	0.000
73	A	111	GLY	0	0.012	0.008	21.197	0.009	0.009	0.000	0.000	0.000	0.000
74	A	112	ARG	1	0.918	0.989	18.275	-0.008	-0.008	0.000	0.000	0.000	0.000
75	A	113	LEU	0	0.032	0.031	16.530	-0.005	-0.005	0.000	0.000	0.000	0.000
76	A	114	MET	0	-0.083	-0.039	9.724	-0.015	-0.015	0.000	0.000	0.000	0.000
77	A	115	LYS	1	0.961	0.987	15.960	0.162	0.162	0.000	0.000	0.000	0.000
78	A	116	ILE	0	-0.013	-0.004	16.018	-0.041	-0.041	0.000	0.000	0.000	0.000
79	A	117	GLN	0	-0.080	-0.033	17.437	0.053	0.053	0.000	0.000	0.000	0.000
80	A	118	THR	0	-0.020	-0.032	17.275	-0.030	-0.030	0.000	0.000	0.000	0.000
81	A	119	ASP	-1	-0.910	-0.946	20.278	-0.214	-0.214	0.000	0.000	0.000	0.000
82	A	120	ALA	0	0.026	0.004	22.526	-0.016	-0.016	0.000	0.000	0.000	0.000
83	A	121	ALA	0	0.000	0.003	24.873	0.011	0.011	0.000	0.000	0.000	0.000
84	A	122	ASP	-1	-0.759	-0.831	24.324	-0.231	-0.231	0.000	0.000	0.000	0.000
85	A	123	TRP	0	-0.059	-0.030	19.196	-0.004	-0.004	0.000	0.000	0.000	0.000
86	A	124	GLU	-1	-0.803	-0.914	25.528	-0.126	-0.126	0.000	0.000	0.000	0.000
87	A	125	PRO	0	0.017	0.014	27.775	-0.001	-0.001	0.000	0.000	0.000	0.000
88	A	126	ALA	0	0.003	0.009	29.818	0.002	0.002	0.000	0.000	0.000	0.000
89	A	127	VAL	0	-0.008	-0.005	24.460	0.005	0.005	0.000	0.000	0.000	0.000
90	A	128	VAL	0	0.047	0.009	24.869	-0.004	-0.004	0.000	0.000	0.000	0.000
91	A	129	ASP	-1	-0.894	-0.941	26.567	-0.116	-0.116	0.000	0.000	0.000	0.000
92	A	130	GLN	0	-0.080	-0.019	26.630	0.009	0.009	0.000	0.000	0.000	0.000
93	A	131	PHE	0	-0.005	-0.002	23.071	0.004	0.004	0.000	0.000	0.000	0.000
94	A	132	THR	0	-0.030	-0.028	24.448	-0.011	-0.011	0.000	0.000	0.000	0.000
95	A	133	ARG	1	0.794	0.852	26.448	0.084	0.084	0.000	0.000	0.000	0.000
96	A	134	SER	0	-0.026	-0.014	26.847	-0.005	-0.005	0.000	0.000	0.000	0.000
97	A	135	GLY	0	0.007	0.013	28.533	-0.001	-0.001	0.000	0.000	0.000	0.000
98	A	136	VAL	0	-0.055	-0.030	22.166	-0.010	-0.010	0.000	0.000	0.000	0.000
99	A	137	LEU	0	0.061	0.060	21.537	0.010	0.010	0.000	0.000	0.000	0.000
100	A	138	TRP	0	-0.031	-0.041	19.787	-0.018	-0.018	0.000	0.000	0.000	0.000
101	A	139	GLY	0	0.003	-0.004	18.136	-0.001	-0.001	0.000	0.000	0.000	0.000
102	A	140	VAL	0	-0.003	-0.004	15.779	0.008	0.008	0.000	0.000	0.000	0.000
103	A	141	PRO	0	0.033	0.028	18.468	0.008	0.008	0.000	0.000	0.000	0.000
104	A	142	GLN	0	-0.055	-0.007	17.029	-0.047	-0.047	0.000	0.000	0.000	0.000
105	A	143	LEU	0	0.038	0.009	20.741	-0.001	-0.001	0.000	0.000	0.000	0.000
106	A	144	THR	0	-0.008	-0.007	24.048	0.008	0.008	0.000	0.000	0.000	0.000
107	A	145	ASP	-1	-0.839	-0.928	27.602	-0.088	-0.088	0.000	0.000	0.000	0.000
108	A	146	ALA	0	-0.045	-0.024	30.772	0.004	0.004	0.000	0.000	0.000	0.000
109	A	147	GLY	0	0.008	0.000	32.817	0.004	0.004	0.000	0.000	0.000	0.000
110	A	148	ILE	0	-0.079	-0.039	36.427	0.001	0.001	0.000	0.000	0.000	0.000
111	A	149	ALA	0	-0.025	-0.020	39.397	-0.002	-0.002	0.000	0.000	0.000	0.000
112	A	150	VAL	0	0.013	-0.006	41.966	0.004	0.004	0.000	0.000	0.000	0.000
113	A	151	PHE	0	0.002	0.017	39.649	-0.001	-0.001	0.000	0.000	0.000	0.000
114	A	152	TYR	0	0.028	0.010	45.451	0.002	0.002	0.000	0.000	0.000	0.000
115	A	153	ASN	0	0.055	0.020	48.875	-0.002	-0.002	0.000	0.000	0.000	0.000
116	A	154	ALA	0	0.041	0.000	51.303	0.001	0.001	0.000	0.000	0.000	0.000
117	A	155	ASP	-1	-0.787	-0.869	52.980	-0.034	-0.034	0.000	0.000	0.000	0.000
118	A	156	LEU	0	-0.081	-0.042	54.374	0.001	0.001	0.000	0.000	0.000	0.000
119	A	157	LEU	0	-0.053	-0.019	52.201	0.001	0.001	0.000	0.000	0.000	0.000
120	A	158	ALA	0	0.023	0.018	56.457	0.001	0.001	0.000	0.000	0.000	0.000
121	A	159	ALA	0	-0.040	-0.021	58.791	0.001	0.001	0.000	0.000	0.000	0.000
122	A	160	ALA	0	-0.019	0.005	59.554	0.001	0.001	0.000	0.000	0.000	0.000
123	A	161	GLY	0	-0.030	-0.016	61.247	0.000	0.000	0.000	0.000	0.000	0.000
124	A	162	VAL	0	-0.106	-0.055	55.680	0.000	0.000	0.000	0.000	0.000	0.000
125	A	163	ASP	-1	-0.786	-0.868	54.735	-0.045	-0.045	0.000	0.000	0.000	0.000
126	A	164	PRO	0	0.015	-0.017	50.656	0.000	0.000	0.000	0.000	0.000	0.000
127	A	165	THR	0	0.011	-0.020	51.106	-0.001	-0.001	0.000	0.000	0.000	0.000
128	A	166	GLN	0	-0.015	-0.019	52.239	0.000	0.000	0.000	0.000	0.000	0.000
129	A	167	VAL	0	-0.010	-0.006	49.518	0.001	0.001	0.000	0.000	0.000	0.000
130	A	168	ASP	-1	-0.770	-0.865	47.215	-0.060	-0.060	0.000	0.000	0.000	0.000
131	A	169	ASN	0	-0.150	-0.061	49.339	-0.003	-0.003	0.000	0.000	0.000	0.000
132	A	170	LEU	0	-0.004	0.011	51.281	0.002	0.002	0.000	0.000	0.000	0.000
133	A	171	ARG	1	0.932	0.964	51.119	0.043	0.043	0.000	0.000	0.000	0.000
134	A	172	TRP	0	0.000	0.019	48.283	0.003	0.003	0.000	0.000	0.000	0.000
135	A	173	SER	0	-0.033	-0.044	53.182	-0.001	-0.001	0.000	0.000	0.000	0.000
136	A	174	ARG	1	0.935	0.958	55.456	0.028	0.028	0.000	0.000	0.000	0.000
137	A	175	GLY	0	-0.021	0.012	57.896	0.001	0.001	0.000	0.000	0.000	0.000
138	A	176	ASP	-1	-0.931	-0.976	60.067	-0.027	-0.027	0.000	0.000	0.000	0.000
139	A	177	ASP	-1	-0.887	-0.929	57.171	-0.036	-0.036	0.000	0.000	0.000	0.000
140	A	178	ASP	-1	-0.773	-0.868	56.497	-0.035	-0.035	0.000	0.000	0.000	0.000
141	A	179	THR	0	-0.002	-0.015	55.938	0.000	0.000	0.000	0.000	0.000	0.000
142	A	180	LEU	0	-0.013	-0.001	51.564	0.000	0.000	0.000	0.000	0.000	0.000
143	A	181	ARG	1	0.837	0.886	55.443	0.027	0.027	0.000	0.000	0.000	0.000
144	A	182	PRO	0	0.012	0.010	58.178	0.001	0.001	0.000	0.000	0.000	0.000
145	A	183	MET	0	-0.014	0.000	55.241	0.001	0.001	0.000	0.000	0.000	0.000
146	A	184	LEU	0	-0.005	-0.019	53.180	0.000	0.000	0.000	0.000	0.000	0.000
147	A	185	ALA	0	0.013	0.001	57.213	0.001	0.001	0.000	0.000	0.000	0.000
148	A	186	ARG	1	0.839	0.920	60.397	0.033	0.033	0.000	0.000	0.000	0.000
149	A	187	LEU	0	0.001	0.009	54.997	0.000	0.000	0.000	0.000	0.000	0.000
150	A	188	THR	0	-0.018	0.016	58.131	0.000	0.000	0.000	0.000	0.000	0.000
151	A	189	VAL	0	-0.037	-0.020	59.932	0.001	0.001	0.000	0.000	0.000	0.000
152	A	190	ASP	-1	-0.723	-0.853	62.219	-0.018	-0.018	0.000	0.000	0.000	0.000
153	A	191	ALA	0	-0.052	-0.049	64.806	0.000	0.000	0.000	0.000	0.000	0.000
154	A	192	ASP	-1	-0.874	-0.922	66.407	-0.014	-0.014	0.000	0.000	0.000	0.000
155	A	193	GLY	0	-0.052	-0.020	66.524	0.000	0.000	0.000	0.000	0.000	0.000
156	A	194	ARG	1	0.772	0.889	67.526	0.015	0.015	0.000	0.000	0.000	0.000
157	A	195	THR	0	0.045	0.011	63.837	0.000	0.000	0.000	0.000	0.000	0.000
158	A	196	ALA	0	0.042	0.018	62.158	0.001	0.001	0.000	0.000	0.000	0.000
159	A	197	ASN	0	-0.026	-0.007	64.157	0.000	0.000	0.000	0.000	0.000	0.000
160	A	198	THR	0	-0.070	-0.013	66.351	0.000	0.000	0.000	0.000	0.000	0.000
161	A	199	PRO	0	0.030	-0.007	69.480	0.000	0.000	0.000	0.000	0.000	0.000
162	A	200	GLY	0	-0.016	-0.011	72.241	0.000	0.000	0.000	0.000	0.000	0.000
163	A	201	PHE	0	-0.041	0.001	62.525	0.001	0.001	0.000	0.000	0.000	0.000
164	A	202	ASP	-1	-0.857	-0.941	67.718	-0.013	-0.013	0.000	0.000	0.000	0.000
165	A	203	ALA	0	0.058	0.026	63.050	0.000	0.000	0.000	0.000	0.000	0.000
166	A	204	ARG	1	0.853	0.927	63.007	0.013	0.013	0.000	0.000	0.000	0.000
167	A	205	ARG	1	0.855	0.934	64.320	0.014	0.014	0.000	0.000	0.000	0.000
168	A	206	VAL	0	0.031	0.031	59.460	0.000	0.000	0.000	0.000	0.000	0.000
169	A	207	ARG	1	0.864	0.934	60.149	0.023	0.023	0.000	0.000	0.000	0.000
170	A	208	GLN	0	-0.049	-0.041	57.274	0.000	0.000	0.000	0.000	0.000	0.000
171	A	209	TRP	0	0.093	0.047	54.371	0.000	0.000	0.000	0.000	0.000	0.000
172	A	210	GLY	0	0.042	0.022	55.106	-0.001	-0.001	0.000	0.000	0.000	0.000
173	A	211	TYR	0	-0.022	-0.032	47.964	-0.002	-0.002	0.000	0.000	0.000	0.000
174	A	212	ASN	0	0.059	0.002	45.504	0.002	0.002	0.000	0.000	0.000	0.000
175	A	213	ALA	0	0.000	0.009	48.528	-0.001	-0.001	0.000	0.000	0.000	0.000
176	A	214	ALA	0	0.052	0.011	47.783	0.002	0.002	0.000	0.000	0.000	0.000
177	A	215	ASN	0	-0.015	0.002	46.787	-0.004	-0.004	0.000	0.000	0.000	0.000
178	A	216	ASP	-1	-0.858	-0.938	42.171	-0.037	-0.037	0.000	0.000	0.000	0.000
179	A	217	PRO	0	-0.013	-0.020	39.862	-0.003	-0.003	0.000	0.000	0.000	0.000
180	A	218	GLN	0	-0.005	-0.013	34.962	-0.007	-0.007	0.000	0.000	0.000	0.000
181	A	219	ALA	0	0.062	0.043	39.310	-0.004	-0.004	0.000	0.000	0.000	0.000
182	A	220	ILE	0	-0.003	0.003	41.731	-0.001	-0.001	0.000	0.000	0.000	0.000
183	A	221	TYR	0	0.064	0.024	43.142	-0.003	-0.003	0.000	0.000	0.000	0.000
184	A	222	LEU	0	-0.029	-0.004	38.399	0.000	0.000	0.000	0.000	0.000	0.000
185	A	223	ASN	0	0.037	0.017	40.655	-0.006	-0.006	0.000	0.000	0.000	0.000
186	A	224	TYR	0	-0.016	-0.007	43.056	0.000	0.000	0.000	0.000	0.000	0.000
187	A	225	ILE	0	-0.006	-0.017	44.136	0.000	0.000	0.000	0.000	0.000	0.000
188	A	226	GLY	0	0.024	0.013	42.576	0.000	0.000	0.000	0.000	0.000	0.000
189	A	227	SER	0	0.003	0.003	43.534	-0.002	-0.002	0.000	0.000	0.000	0.000
190	A	228	ALA	0	-0.017	-0.005	46.065	0.001	0.001	0.000	0.000	0.000	0.000
191	A	229	GLY	0	-0.022	0.000	45.759	0.001	0.001	0.000	0.000	0.000	0.000
192	A	230	GLY	0	-0.047	-0.006	46.123	0.001	0.001	0.000	0.000	0.000	0.000
193	A	231	VAL	0	-0.036	-0.021	41.663	-0.003	-0.003	0.000	0.000	0.000	0.000
194	A	232	PHE	0	0.075	0.022	39.624	0.002	0.002	0.000	0.000	0.000	0.000
195	A	233	GLN	0	0.021	0.009	35.481	-0.001	-0.001	0.000	0.000	0.000	0.000
196	A	234	ARG	1	0.966	0.971	38.492	0.037	0.037	0.000	0.000	0.000	0.000
197	A	235	ASP	-1	-0.894	-0.934	36.382	-0.040	-0.040	0.000	0.000	0.000	0.000
198	A	236	GLY	0	-0.019	-0.006	35.607	0.004	0.004	0.000	0.000	0.000	0.000
199	A	237	LYS	1	0.880	0.947	36.258	0.022	0.022	0.000	0.000	0.000	0.000
200	A	238	PHE	0	-0.003	0.003	39.525	-0.004	-0.004	0.000	0.000	0.000	0.000
201	A	239	ALA	0	-0.046	-0.043	42.163	0.002	0.002	0.000	0.000	0.000	0.000
202	A	240	PHE	0	0.056	0.025	43.915	-0.001	-0.001	0.000	0.000	0.000	0.000
203	A	241	ASP	-1	-0.862	-0.917	46.111	-0.022	-0.022	0.000	0.000	0.000	0.000
204	A	242	ASN	0	-0.073	-0.051	46.318	-0.001	-0.001	0.000	0.000	0.000	0.000
205	A	243	PRO	0	0.031	-0.003	50.220	0.000	0.000	0.000	0.000	0.000	0.000
206	A	244	GLY	0	0.096	0.058	49.138	0.000	0.000	0.000	0.000	0.000	0.000
207	A	245	ALA	0	0.036	0.013	47.310	0.000	0.000	0.000	0.000	0.000	0.000
208	A	246	ILE	0	-0.038	-0.015	49.071	0.001	0.001	0.000	0.000	0.000	0.000
209	A	247	GLU	-1	-0.929	-0.974	52.348	-0.034	-0.034	0.000	0.000	0.000	0.000
210	A	248	ALA	0	0.005	0.001	48.857	0.001	0.001	0.000	0.000	0.000	0.000
211	A	249	PHE	0	0.018	-0.008	46.546	0.000	0.000	0.000	0.000	0.000	0.000
212	A	250	ARG	1	0.862	0.934	51.987	0.023	0.023	0.000	0.000	0.000	0.000
213	A	251	TYR	0	-0.077	-0.066	52.805	0.001	0.001	0.000	0.000	0.000	0.000
214	A	252	LEU	0	-0.008	0.002	48.476	0.000	0.000	0.000	0.000	0.000	0.000
215	A	253	VAL	0	0.012	0.003	53.139	0.001	0.001	0.000	0.000	0.000	0.000
216	A	254	GLY	0	0.041	0.032	55.699	0.001	0.001	0.000	0.000	0.000	0.000
217	A	255	LEU	0	-0.028	-0.022	52.866	0.000	0.000	0.000	0.000	0.000	0.000
218	A	256	ILE	0	-0.050	-0.029	52.139	0.000	0.000	0.000	0.000	0.000	0.000
219	A	257	ASN	0	-0.082	-0.051	56.636	0.002	0.002	0.000	0.000	0.000	0.000
220	A	258	ASP	-1	-0.940	-0.959	59.838	-0.019	-0.019	0.000	0.000	0.000	0.000
221	A	259	ASP	-1	-0.852	-0.885	59.369	-0.025	-0.025	0.000	0.000	0.000	0.000
222	A	260	HIS	0	-0.014	-0.005	59.465	0.000	0.000	0.000	0.000	0.000	0.000
223	A	261	VAL	0	0.005	-0.008	56.014	0.000	0.000	0.000	0.000	0.000	0.000
224	A	262	ALA	0	-0.061	-0.030	52.902	-0.002	-0.002	0.000	0.000	0.000	0.000
225	A	263	PRO	0	-0.030	-0.007	52.079	0.001	0.001	0.000	0.000	0.000	0.000
226	A	264	PRO	0	0.042	0.026	54.574	0.000	0.000	0.000	0.000	0.000	0.000
227	A	265	ALA	0	0.079	0.027	53.066	0.000	0.000	0.000	0.000	0.000	0.000
228	A	266	SER	0	-0.054	-0.018	52.737	0.000	0.000	0.000	0.000	0.000	0.000
229	A	267	ASP	-1	-0.923	-0.956	53.232	-0.015	-0.015	0.000	0.000	0.000	0.000
230	A	268	THR	0	-0.066	-0.050	49.006	0.000	0.000	0.000	0.000	0.000	0.000
231	A	269	ASN	0	-0.019	-0.005	48.128	-0.003	-0.003	0.000	0.000	0.000	0.000
232	A	270	ASP	-1	-0.936	-0.966	45.963	-0.009	-0.009	0.000	0.000	0.000	0.000
233	A	271	ASN	0	-0.027	-0.004	46.540	0.001	0.001	0.000	0.000	0.000	0.000
234	A	272	GLY	0	0.009	-0.005	43.097	-0.002	-0.002	0.000	0.000	0.000	0.000
235	A	273	ASP	-1	-0.916	-0.946	42.084	-0.029	-0.029	0.000	0.000	0.000	0.000
236	A	274	PHE	0	-0.025	-0.008	44.734	-0.001	-0.001	0.000	0.000	0.000	0.000
237	A	275	SER	0	0.069	-0.001	47.203	0.000	0.000	0.000	0.000	0.000	0.000
238	A	276	ARG	1	0.974	1.005	38.930	0.038	0.038	0.000	0.000	0.000	0.000
239	A	277	ASN	0	0.020	0.005	46.030	-0.002	-0.002	0.000	0.000	0.000	0.000
240	A	278	GLN	0	-0.056	-0.019	48.148	0.001	0.001	0.000	0.000	0.000	0.000
241	A	279	PHE	0	-0.025	-0.010	46.214	0.000	0.000	0.000	0.000	0.000	0.000
242	A	280	LEU	0	0.011	-0.003	44.561	0.000	0.000	0.000	0.000	0.000	0.000
243	A	281	ALA	0	-0.047	-0.011	48.799	0.001	0.001	0.000	0.000	0.000	0.000
244	A	282	GLY	0	-0.013	-0.008	51.824	0.001	0.001	0.000	0.000	0.000	0.000
245	A	283	LYS	1	0.902	0.953	53.190	0.020	0.020	0.000	0.000	0.000	0.000
246	A	284	MET	0	-0.018	0.003	50.383	0.000	0.000	0.000	0.000	0.000	0.000
247	A	285	ALA	0	-0.011	0.010	52.101	-0.001	-0.001	0.000	0.000	0.000	0.000
248	A	286	LEU	0	-0.002	-0.010	49.785	-0.002	-0.002	0.000	0.000	0.000	0.000
249	A	287	PHE	0	-0.009	-0.010	42.769	0.002	0.002	0.000	0.000	0.000	0.000
250	A	288	GLN	0	0.003	0.023	44.045	-0.002	-0.002	0.000	0.000	0.000	0.000
251	A	289	SER	0	0.006	0.005	40.667	0.002	0.002	0.000	0.000	0.000	0.000
252	A	290	GLY	0	0.099	0.046	37.047	-0.003	-0.003	0.000	0.000	0.000	0.000
253	A	291	THR	0	0.045	0.020	33.171	0.004	0.004	0.000	0.000	0.000	0.000
254	A	292	TYR	0	0.035	0.021	34.053	0.001	0.001	0.000	0.000	0.000	0.000
255	A	293	SER	0	-0.041	-0.035	35.227	0.006	0.006	0.000	0.000	0.000	0.000
256	A	294	LEU	0	-0.005	0.011	35.351	0.003	0.003	0.000	0.000	0.000	0.000
257	A	295	ALA	0	0.007	0.002	35.094	0.003	0.003	0.000	0.000	0.000	0.000
258	A	296	PRO	0	-0.087	-0.054	36.870	0.003	0.003	0.000	0.000	0.000	0.000
259	A	297	VAL	0	0.027	0.027	39.989	0.003	0.003	0.000	0.000	0.000	0.000
260	A	298	ALA	0	-0.011	-0.012	39.694	0.002	0.002	0.000	0.000	0.000	0.000
261	A	299	ARG	1	0.867	0.941	37.685	0.040	0.040	0.000	0.000	0.000	0.000
262	A	300	ASP	-1	-0.894	-0.951	41.902	-0.029	-0.029	0.000	0.000	0.000	0.000
263	A	301	ALA	0	-0.039	0.002	45.286	0.002	0.002	0.000	0.000	0.000	0.000
264	A	302	LEU	0	-0.015	-0.018	47.299	-0.001	-0.001	0.000	0.000	0.000	0.000
265	A	303	PHE	0	-0.063	0.001	48.917	0.001	0.001	0.000	0.000	0.000	0.000
266	A	304	HIS	0	-0.047	-0.051	49.664	-0.003	-0.003	0.000	0.000	0.000	0.000
267	A	305	TRP	0	-0.045	-0.031	41.295	0.000	0.000	0.000	0.000	0.000	0.000
268	A	306	GLY	0	0.035	0.019	45.312	-0.002	-0.002	0.000	0.000	0.000	0.000
269	A	307	VAL	0	-0.029	-0.012	41.031	0.002	0.002	0.000	0.000	0.000	0.000
270	A	308	ALA	0	0.032	0.025	44.277	-0.002	-0.002	0.000	0.000	0.000	0.000
271	A	309	MET	0	-0.055	-0.044	42.098	-0.003	-0.003	0.000	0.000	0.000	0.000
272	A	310	LEU	0	0.004	0.021	42.249	0.003	0.003	0.000	0.000	0.000	0.000
273	A	311	PRO	0	0.036	0.024	44.947	-0.001	-0.001	0.000	0.000	0.000	0.000
274	A	312	ALA	0	-0.049	-0.033	47.128	-0.002	-0.002	0.000	0.000	0.000	0.000
275	A	313	GLY	0	0.059	0.031	48.068	0.003	0.003	0.000	0.000	0.000	0.000
276	A	314	PRO	0	-0.015	-0.017	49.742	-0.002	-0.002	0.000	0.000	0.000	0.000
277	A	315	ALA	0	-0.055	-0.017	46.874	0.000	0.000	0.000	0.000	0.000	0.000
278	A	316	GLY	0	-0.009	-0.008	46.328	-0.003	-0.003	0.000	0.000	0.000	0.000
279	A	317	ARG	1	0.799	0.883	43.667	0.060	0.060	0.000	0.000	0.000	0.000
280	A	318	VAL	0	-0.026	0.015	40.714	-0.004	-0.004	0.000	0.000	0.000	0.000
281	A	319	SER	0	0.032	0.014	37.850	0.004	0.004	0.000	0.000	0.000	0.000
282	A	320	VAL	0	-0.036	-0.019	35.711	-0.002	-0.002	0.000	0.000	0.000	0.000
283	A	321	THR	0	-0.014	-0.004	32.131	-0.006	-0.006	0.000	0.000	0.000	0.000
284	A	322	ASN	0	-0.001	-0.031	28.840	0.003	0.003	0.000	0.000	0.000	0.000
285	A	323	GLY	0	0.079	0.035	26.721	-0.004	-0.004	0.000	0.000	0.000	0.000
286	A	324	ILE	0	-0.049	-0.011	20.805	0.008	0.008	0.000	0.000	0.000	0.000
287	A	325	ALA	0	0.031	0.021	20.172	-0.018	-0.018	0.000	0.000	0.000	0.000
288	A	326	ALA	0	-0.028	-0.007	14.731	0.018	0.018	0.000	0.000	0.000	0.000
289	A	327	ALA	0	0.034	0.013	16.038	-0.026	-0.026	0.000	0.000	0.000	0.000
290	A	328	GLY	0	0.027	0.009	12.224	-0.027	-0.027	0.000	0.000	0.000	0.000
291	A	329	ASN	0	-0.005	0.004	11.250	0.048	0.048	0.000	0.000	0.000	0.000
292	A	330	SER	0	-0.067	-0.080	11.719	-0.029	-0.029	0.000	0.000	0.000	0.000
293	A	331	ALA	0	-0.027	-0.010	13.129	0.002	0.002	0.000	0.000	0.000	0.000
294	A	332	SER	0	-0.040	-0.022	7.308	0.051	0.051	0.000	0.000	0.000	0.000
295	A	333	LYS	1	0.956	0.975	5.941	-0.921	-0.921	0.000	0.000	0.000	0.000
296	A	334	HIS	0	0.013	-0.001	3.014	-2.157	-0.305	1.041	-0.592	-2.300	-0.004
297	A	335	PRO	0	0.034	0.013	5.024	-0.390	-0.331	-0.001	-0.001	-0.057	0.000
298	A	336	ASP	-1	-0.929	-0.986	5.477	-1.456	-1.456	0.000	0.000	0.000	0.000
299	A	337	ALA	0	0.091	0.054	2.877	-0.683	-0.063	0.321	-0.239	-0.703	0.001
300	A	338	VAL	0	0.023	0.011	4.724	-0.037	0.027	-0.001	-0.007	-0.056	0.000
301	A	339	ARG	1	0.942	0.975	7.208	0.597	0.597	0.000	0.000	0.000	0.000
302	A	340	GLN	0	-0.013	-0.006	6.169	0.136	0.136	0.000	0.000	0.000	0.000
303	A	341	VAL	0	0.010	0.008	6.304	0.132	0.132	0.000	0.000	0.000	0.000
304	A	342	LEU	0	0.010	-0.014	9.319	0.156	0.156	0.000	0.000	0.000	0.000
305	A	343	ALA	0	0.006	0.008	12.264	0.083	0.083	0.000	0.000	0.000	0.000
306	A	344	TRP	0	-0.026	-0.006	12.149	0.031	0.031	0.000	0.000	0.000	0.000
307	A	345	MET	0	-0.036	0.001	12.518	0.056	0.056	0.000	0.000	0.000	0.000
308	A	346	GLY	0	0.016	0.015	15.083	0.064	0.064	0.000	0.000	0.000	0.000
309	A	347	SER	0	-0.028	-0.018	17.021	0.038	0.038	0.000	0.000	0.000	0.000
310	A	348	THR	0	0.046	0.000	19.027	0.000	0.000	0.000	0.000	0.000	0.000
311	A	349	GLU	-1	-0.930	-0.962	18.475	-0.418	-0.418	0.000	0.000	0.000	0.000
312	A	350	GLY	0	0.015	0.010	16.689	0.016	0.016	0.000	0.000	0.000	0.000
313	A	351	ASN	0	0.042	0.016	17.538	0.047	0.047	0.000	0.000	0.000	0.000
314	A	352	SER	0	0.037	-0.005	19.992	0.042	0.042	0.000	0.000	0.000	0.000
315	A	353	TYR	0	-0.055	-0.032	18.865	0.041	0.041	0.000	0.000	0.000	0.000
316	A	354	LEU	0	-0.040	-0.018	18.483	0.023	0.023	0.000	0.000	0.000	0.000
317	A	355	GLY	0	0.049	0.031	22.299	0.021	0.021	0.000	0.000	0.000	0.000
318	A	356	ARG	1	0.876	0.945	22.037	0.246	0.246	0.000	0.000	0.000	0.000
319	A	357	HIS	0	-0.025	-0.024	24.468	0.020	0.020	0.000	0.000	0.000	0.000
320	A	358	GLY	0	0.025	0.020	28.328	0.010	0.010	0.000	0.000	0.000	0.000
321	A	359	ALA	0	-0.025	-0.013	28.368	0.008	0.008	0.000	0.000	0.000	0.000
322	A	360	ALA	0	0.004	0.011	25.221	0.005	0.005	0.000	0.000	0.000	0.000
323	A	361	ILE	0	0.000	0.006	27.158	-0.008	-0.008	0.000	0.000	0.000	0.000
324	A	362	PRO	0	-0.028	-0.012	23.964	-0.002	-0.002	0.000	0.000	0.000	0.000
325	A	363	ALA	0	0.034	0.027	22.996	0.014	0.014	0.000	0.000	0.000	0.000
326	A	364	VAL	0	-0.013	0.005	20.756	0.003	0.003	0.000	0.000	0.000	0.000
327	A	365	LEU	0	0.010	-0.002	24.071	0.008	0.008	0.000	0.000	0.000	0.000
328	A	366	SER	0	-0.031	-0.058	25.049	0.004	0.004	0.000	0.000	0.000	0.000
329	A	367	ALA	0	-0.024	-0.020	23.542	-0.001	-0.001	0.000	0.000	0.000	0.000
330	A	368	GLN	0	-0.089	-0.063	25.667	0.013	0.013	0.000	0.000	0.000	0.000
331	A	369	PRO	0	0.008	0.011	28.561	0.012	0.012	0.000	0.000	0.000	0.000
332	A	370	VAL	0	-0.007	0.006	25.996	0.007	0.007	0.000	0.000	0.000	0.000
333	A	371	TYR	0	-0.015	-0.003	29.031	0.010	0.010	0.000	0.000	0.000	0.000
334	A	372	PHE	0	0.031	-0.003	30.627	0.010	0.010	0.000	0.000	0.000	0.000
335	A	373	ASP	-1	-0.885	-0.913	32.504	-0.122	-0.122	0.000	0.000	0.000	0.000
336	A	374	TYR	0	-0.102	-0.036	31.329	0.011	0.011	0.000	0.000	0.000	0.000
337	A	375	TRP	0	0.002	-0.022	33.149	0.013	0.013	0.000	0.000	0.000	0.000
338	A	376	SER	0	0.036	0.011	36.498	0.005	0.005	0.000	0.000	0.000	0.000
339	A	377	ALA	0	-0.045	-0.010	37.058	0.006	0.006	0.000	0.000	0.000	0.000
340	A	378	ARG	1	0.805	0.905	34.513	0.086	0.086	0.000	0.000	0.000	0.000
341	A	379	GLY	0	-0.009	0.005	40.026	0.004	0.004	0.000	0.000	0.000	0.000
342	A	380	VAL	0	-0.040	-0.018	39.495	0.003	0.003	0.000	0.000	0.000	0.000
343	A	381	ASP	-1	-0.815	-0.891	39.463	-0.087	-0.087	0.000	0.000	0.000	0.000
344	A	382	VAL	0	-0.023	-0.013	34.786	0.003	0.003	0.000	0.000	0.000	0.000
345	A	383	THR	0	0.024	-0.021	37.554	-0.004	-0.004	0.000	0.000	0.000	0.000
346	A	384	PRO	0	-0.004	-0.001	38.697	-0.003	-0.003	0.000	0.000	0.000	0.000
347	A	385	PHE	0	-0.025	-0.006	36.089	0.001	0.001	0.000	0.000	0.000	0.000
348	A	386	PHE	0	0.020	-0.004	31.027	-0.002	-0.002	0.000	0.000	0.000	0.000
349	A	387	ALA	0	0.021	-0.001	36.015	-0.001	-0.001	0.000	0.000	0.000	0.000
350	A	388	VAL	0	-0.055	-0.014	38.282	0.000	0.000	0.000	0.000	0.000	0.000
351	A	389	LEU	0	0.027	0.018	32.694	0.003	0.003	0.000	0.000	0.000	0.000
352	A	390	ASN	0	-0.035	-0.019	36.511	-0.007	-0.007	0.000	0.000	0.000	0.000
353	A	391	GLY	0	-0.011	0.011	38.156	0.001	0.001	0.000	0.000	0.000	0.000
354	A	392	PRO	0	-0.033	-0.011	38.293	-0.004	-0.004	0.000	0.000	0.000	0.000
355	A	393	ARG	1	0.898	0.940	33.624	0.102	0.102	0.000	0.000	0.000	0.000
356	A	394	ILE	0	-0.030	-0.004	37.815	0.002	0.002	0.000	0.000	0.000	0.000
357	A	395	ALA	0	0.004	0.002	33.100	-0.003	-0.003	0.000	0.000	0.000	0.000
358	A	396	ALA	0	0.019	0.003	32.539	0.006	0.006	0.000	0.000	0.000	0.000
359	A	397	PRO	0	-0.040	0.002	33.329	-0.002	-0.002	0.000	0.000	0.000	0.000
360	A	398	GLY	0	0.021	-0.007	32.053	0.000	0.000	0.000	0.000	0.000	0.000
361	A	399	GLY	0	0.024	0.011	30.680	0.000	0.000	0.000	0.000	0.000	0.000
362	A	400	ALA	0	-0.010	-0.018	31.265	0.004	0.004	0.000	0.000	0.000	0.000
363	A	401	GLY	0	0.038	0.020	32.677	-0.001	-0.001	0.000	0.000	0.000	0.000
364	A	402	PHE	0	0.007	0.026	34.572	0.001	0.001	0.000	0.000	0.000	0.000
365	A	403	ALA	0	0.038	0.016	35.032	0.000	0.000	0.000	0.000	0.000	0.000
366	A	404	ALA	0	0.037	0.012	36.888	0.001	0.001	0.000	0.000	0.000	0.000
367	A	405	GLY	0	0.029	0.013	39.341	0.001	0.001	0.000	0.000	0.000	0.000
368	A	406	GLN	0	0.022	-0.008	39.233	-0.001	-0.001	0.000	0.000	0.000	0.000
369	A	407	GLN	0	-0.009	-0.015	40.260	0.002	0.002	0.000	0.000	0.000	0.000
370	A	408	ALA	0	0.007	0.006	42.963	0.001	0.001	0.000	0.000	0.000	0.000
371	A	409	LEU	0	-0.061	-0.026	42.904	0.000	0.000	0.000	0.000	0.000	0.000
372	A	410	GLU	-1	-0.883	-0.934	44.913	-0.020	-0.020	0.000	0.000	0.000	0.000
373	A	411	PRO	0	0.033	0.018	46.861	0.000	0.000	0.000	0.000	0.000	0.000
374	A	412	TYR	0	-0.053	-0.029	49.652	0.000	0.000	0.000	0.000	0.000	0.000
375	A	413	PHE	0	-0.023	-0.026	45.608	-0.001	-0.001	0.000	0.000	0.000	0.000
376	A	414	ASP	-1	-0.809	-0.901	49.427	-0.016	-0.016	0.000	0.000	0.000	0.000
377	A	415	GLU	-1	-0.905	-0.966	51.683	-0.010	-0.010	0.000	0.000	0.000	0.000
378	A	416	MET	0	-0.061	-0.022	50.162	0.000	0.000	0.000	0.000	0.000	0.000
379	A	417	PHE	0	0.000	-0.013	48.777	-0.001	-0.001	0.000	0.000	0.000	0.000
380	A	418	LEU	0	-0.038	-0.006	53.738	0.000	0.000	0.000	0.000	0.000	0.000
381	A	419	GLY	0	0.005	0.015	56.775	0.001	0.001	0.000	0.000	0.000	0.000
382	A	420	ARG	1	0.842	0.936	58.236	0.011	0.011	0.000	0.000	0.000	0.000
383	A	421	GLY	0	-0.027	-0.010	58.637	0.000	0.000	0.000	0.000	0.000	0.000
384	A	422	ASP	-1	-0.767	-0.898	59.368	-0.020	-0.020	0.000	0.000	0.000	0.000
385	A	423	VAL	0	0.050	0.019	53.540	0.000	0.000	0.000	0.000	0.000	0.000
386	A	424	THR	0	-0.049	-0.012	54.603	-0.001	-0.001	0.000	0.000	0.000	0.000
387	A	425	THR	0	-0.038	-0.026	55.235	0.000	0.000	0.000	0.000	0.000	0.000
388	A	426	THR	0	0.024	0.008	52.672	0.001	0.001	0.000	0.000	0.000	0.000
389	A	427	LEU	0	0.023	0.016	49.339	0.000	0.000	0.000	0.000	0.000	0.000
390	A	428	ARG	1	0.874	0.944	50.492	0.019	0.019	0.000	0.000	0.000	0.000
391	A	429	GLN	0	-0.063	-0.041	51.572	0.000	0.000	0.000	0.000	0.000	0.000
392	A	430	ALA	0	0.052	0.042	48.602	0.001	0.001	0.000	0.000	0.000	0.000
393	A	431	GLN	0	0.011	0.011	46.010	-0.001	-0.001	0.000	0.000	0.000	0.000
394	A	432	ALA	0	-0.046	-0.033	46.605	0.000	0.000	0.000	0.000	0.000	0.000
395	A	433	ALA	0	0.002	0.008	47.836	0.001	0.001	0.000	0.000	0.000	0.000
396	A	434	ALA	0	0.018	0.018	43.257	0.001	0.001	0.000	0.000	0.000	0.000
397	A	435	ASN	0	-0.004	-0.020	42.661	0.000	0.000	0.000	0.000	0.000	0.000
398	A	436	ALA	0	-0.046	-0.020	43.167	0.001	0.001	0.000	0.000	0.000	0.000
399	A	437	ALA	0	-0.020	0.007	42.904	0.002	0.002	0.000	0.000	0.000	0.000
400	A	438	THR	0	-0.095	-0.052	37.999	0.001	0.001	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:39:ILE)