FMO DATABASE

FMODB ID: 43Z5N

Calculation Name: 2RA1-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2RA1

Chain ID: A

ChEMBL ID:

UniProt ID: O68840

Base Structure: X-ray

Registration Date: 2023-06-20

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

DOI:

Apendix: None

IFIE MAP

IFIE Diagram

Modeling method

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

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	412
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-5245244.959202
FMO2-HF: Nuclear repulsion	5089907.879418
FMO2-HF: Total energy	-155337.079784
FMO2-MP2: Total energy	-155799.769576

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:32:THR)

Summations of interaction energy for fragment #1(A:32:THR)

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.
1.606	3.823	0.386	-0.973	-1.63	0

Interaction energy analysis for fragmet #1(A:32:THR)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.028 / q_NPA : -0.005

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	34	VAL	0	0.046	0.000	3.664	-1.026	0.225	-0.003	-0.599	-0.649	0.002
4	A	35	ALA	0	-0.017	-0.004	6.104	0.345	0.345	0.000	0.000	0.000	0.000
5	A	36	THR	0	0.011	-0.033	3.778	-0.067	0.134	0.000	-0.030	-0.171	0.000
6	A	37	VAL	0	-0.002	0.006	2.436	-0.465	0.244	0.390	-0.338	-0.761	-0.002
7	A	38	VAL	0	-0.012	-0.012	4.822	0.576	0.632	-0.001	-0.006	-0.049	0.000
8	A	39	SER	0	-0.035	-0.009	8.100	0.243	0.243	0.000	0.000	0.000	0.000
9	A	40	GLN	0	0.009	-0.003	5.492	-0.169	-0.169	0.000	0.000	0.000	0.000
10	A	41	ALA	0	0.009	0.009	8.620	0.153	0.153	0.000	0.000	0.000	0.000
11	A	42	LYS	1	0.826	0.880	10.380	0.561	0.561	0.000	0.000	0.000	0.000
12	A	43	ALA	0	0.004	0.010	11.864	0.072	0.072	0.000	0.000	0.000	0.000
13	A	44	GLN	0	-0.001	0.004	11.325	0.116	0.116	0.000	0.000	0.000	0.000
14	A	45	MET	0	-0.032	-0.006	13.870	0.051	0.051	0.000	0.000	0.000	0.000
15	A	46	LYS	1	0.905	0.962	16.494	0.253	0.253	0.000	0.000	0.000	0.000
16	A	47	GLU	-1	-0.887	-0.939	16.588	-0.106	-0.106	0.000	0.000	0.000	0.000
17	A	48	ALA	0	0.018	0.015	18.358	0.025	0.025	0.000	0.000	0.000	0.000
18	A	49	TYR	0	-0.015	-0.027	20.232	0.017	0.017	0.000	0.000	0.000	0.000
19	A	50	TYR	0	-0.067	-0.023	19.223	0.008	0.008	0.000	0.000	0.000	0.000
20	A	51	THR	0	0.022	0.007	21.452	0.013	0.013	0.000	0.000	0.000	0.000
21	A	52	TYR	0	0.050	0.009	23.890	0.006	0.006	0.000	0.000	0.000	0.000
22	A	53	SER	0	-0.061	-0.036	25.481	0.007	0.007	0.000	0.000	0.000	0.000
23	A	54	HIS	1	0.941	0.972	22.552	0.093	0.093	0.000	0.000	0.000	0.000
24	A	55	THR	0	0.084	0.059	27.481	0.005	0.005	0.000	0.000	0.000	0.000
25	A	56	VAL	0	0.010	0.012	29.816	0.004	0.004	0.000	0.000	0.000	0.000
26	A	57	THR	0	-0.111	-0.066	30.424	0.003	0.003	0.000	0.000	0.000	0.000
27	A	58	GLU	-1	-0.938	-0.973	28.023	-0.056	-0.056	0.000	0.000	0.000	0.000
28	A	59	THR	0	-0.055	-0.044	32.266	0.004	0.004	0.000	0.000	0.000	0.000
29	A	60	GLY	0	0.017	0.025	34.743	0.003	0.003	0.000	0.000	0.000	0.000
30	A	61	GLN	0	-0.062	-0.030	34.560	0.003	0.003	0.000	0.000	0.000	0.000
31	A	62	PHE	0	0.014	-0.014	32.466	-0.005	-0.005	0.000	0.000	0.000	0.000
32	A	63	PRO	0	0.008	0.026	28.163	0.003	0.003	0.000	0.000	0.000	0.000
33	A	64	ASP	-1	-0.730	-0.835	29.435	-0.030	-0.030	0.000	0.000	0.000	0.000
34	A	65	ILE	0	0.008	-0.008	28.730	-0.006	-0.006	0.000	0.000	0.000	0.000
35	A	66	LYS	1	0.842	0.883	28.076	0.020	0.020	0.000	0.000	0.000	0.000
36	A	67	ASP	-1	-0.849	-0.911	24.876	-0.044	-0.044	0.000	0.000	0.000	0.000
37	A	68	VAL	0	-0.024	-0.013	23.569	-0.012	-0.012	0.000	0.000	0.000	0.000
38	A	69	TYR	0	-0.004	-0.005	23.783	-0.012	-0.012	0.000	0.000	0.000	0.000
39	A	70	ALA	0	-0.001	0.006	21.562	-0.011	-0.011	0.000	0.000	0.000	0.000
40	A	71	ALA	0	0.007	-0.001	19.273	-0.015	-0.015	0.000	0.000	0.000	0.000
41	A	72	TYR	0	0.020	0.000	18.924	-0.025	-0.025	0.000	0.000	0.000	0.000
42	A	73	ASN	0	0.002	-0.010	19.691	-0.026	-0.026	0.000	0.000	0.000	0.000
43	A	74	LYS	1	0.964	0.986	14.163	0.147	0.147	0.000	0.000	0.000	0.000
44	A	75	ALA	0	0.018	0.020	14.637	-0.050	-0.050	0.000	0.000	0.000	0.000
45	A	76	LYS	1	0.894	0.953	15.272	0.080	0.080	0.000	0.000	0.000	0.000
46	A	77	GLN	0	-0.012	-0.002	14.327	-0.016	-0.016	0.000	0.000	0.000	0.000
47	A	78	ALA	0	-0.001	0.002	11.071	-0.046	-0.046	0.000	0.000	0.000	0.000
48	A	79	TYR	0	0.001	-0.005	11.049	-0.122	-0.122	0.000	0.000	0.000	0.000
49	A	80	ALA	0	0.026	0.008	12.862	-0.059	-0.059	0.000	0.000	0.000	0.000
50	A	81	ASN	0	-0.035	-0.022	7.662	-0.236	-0.236	0.000	0.000	0.000	0.000
51	A	82	ALA	0	0.055	0.021	8.546	-0.115	-0.115	0.000	0.000	0.000	0.000
52	A	83	VAL	0	0.013	0.007	9.602	-0.087	-0.087	0.000	0.000	0.000	0.000
53	A	84	ALA	0	0.005	0.009	10.662	-0.014	-0.014	0.000	0.000	0.000	0.000
54	A	85	VAL	0	-0.020	-0.014	5.136	0.055	0.055	0.000	0.000	0.000	0.000
55	A	86	VAL	0	0.016	0.012	8.089	-0.102	-0.102	0.000	0.000	0.000	0.000
56	A	87	ASN	0	-0.061	-0.052	10.514	0.108	0.108	0.000	0.000	0.000	0.000
57	A	88	LYS	1	0.940	0.992	5.805	0.877	0.877	0.000	0.000	0.000	0.000
58	A	89	ALA	0	0.002	-0.011	7.395	0.059	0.059	0.000	0.000	0.000	0.000
59	A	90	GLY	0	0.041	0.030	9.348	-0.129	-0.129	0.000	0.000	0.000	0.000
60	A	91	GLY	0	-0.003	-0.001	11.571	0.046	0.046	0.000	0.000	0.000	0.000
61	A	92	ALA	0	0.023	0.004	13.969	0.023	0.023	0.000	0.000	0.000	0.000
62	A	93	LYS	1	0.973	0.989	13.356	0.555	0.555	0.000	0.000	0.000	0.000
63	A	94	LYS	1	0.874	0.962	14.371	0.321	0.321	0.000	0.000	0.000	0.000
64	A	95	ASP	-1	-0.823	-0.928	15.410	-0.318	-0.318	0.000	0.000	0.000	0.000
65	A	96	ALA	0	-0.009	-0.002	17.151	0.013	0.013	0.000	0.000	0.000	0.000
66	A	97	TYR	0	0.005	-0.012	10.996	-0.024	-0.024	0.000	0.000	0.000	0.000
67	A	98	LEU	0	-0.003	0.000	14.225	-0.008	-0.008	0.000	0.000	0.000	0.000
68	A	99	ALA	0	0.063	0.039	16.110	0.025	0.025	0.000	0.000	0.000	0.000
69	A	100	ASP	-1	-0.820	-0.884	14.529	-0.419	-0.419	0.000	0.000	0.000	0.000
70	A	101	LEU	0	-0.015	-0.026	11.213	0.019	0.019	0.000	0.000	0.000	0.000
71	A	102	GLN	0	-0.040	-0.017	15.366	0.017	0.017	0.000	0.000	0.000	0.000
72	A	103	ALA	0	0.044	0.027	18.787	0.030	0.030	0.000	0.000	0.000	0.000
73	A	104	ILE	0	-0.050	-0.016	16.274	0.030	0.030	0.000	0.000	0.000	0.000
74	A	105	TYR	0	0.066	0.009	17.518	0.028	0.028	0.000	0.000	0.000	0.000
75	A	106	GLU	-1	-0.826	-0.898	19.168	-0.153	-0.153	0.000	0.000	0.000	0.000
76	A	107	THR	0	-0.042	-0.010	22.003	0.026	0.026	0.000	0.000	0.000	0.000
77	A	108	TYR	0	-0.022	-0.034	20.042	0.014	0.014	0.000	0.000	0.000	0.000
78	A	109	VAL	0	0.005	0.005	18.680	0.012	0.012	0.000	0.000	0.000	0.000
79	A	110	PHE	0	-0.011	-0.016	22.097	0.018	0.018	0.000	0.000	0.000	0.000
80	A	111	LYS	1	0.844	0.909	23.698	0.132	0.132	0.000	0.000	0.000	0.000
81	A	112	ALA	0	0.015	0.017	26.469	0.010	0.010	0.000	0.000	0.000	0.000
82	A	113	ASN	0	-0.044	-0.027	29.699	0.000	0.000	0.000	0.000	0.000	0.000
83	A	114	PRO	0	0.022	0.021	29.573	-0.001	-0.001	0.000	0.000	0.000	0.000
84	A	115	LYS	1	0.898	0.949	30.630	0.118	0.118	0.000	0.000	0.000	0.000
85	A	116	SER	0	0.033	-0.008	31.208	-0.003	-0.003	0.000	0.000	0.000	0.000
86	A	117	GLY	0	0.006	-0.002	29.279	-0.003	-0.003	0.000	0.000	0.000	0.000
87	A	118	GLU	-1	-0.788	-0.859	26.612	-0.136	-0.136	0.000	0.000	0.000	0.000
88	A	119	ALA	0	-0.006	0.000	25.233	0.009	0.009	0.000	0.000	0.000	0.000
89	A	120	ARG	1	0.831	0.938	24.591	0.138	0.138	0.000	0.000	0.000	0.000
90	A	121	VAL	0	0.029	0.015	22.328	0.010	0.010	0.000	0.000	0.000	0.000
91	A	122	ALA	0	-0.005	-0.002	25.477	0.010	0.010	0.000	0.000	0.000	0.000
92	A	123	THR	0	-0.009	-0.019	27.251	0.010	0.010	0.000	0.000	0.000	0.000
93	A	124	TYR	0	0.001	0.006	28.430	0.008	0.008	0.000	0.000	0.000	0.000
94	A	125	ILE	0	0.011	0.004	25.699	0.007	0.007	0.000	0.000	0.000	0.000
95	A	126	ASP	-1	-0.913	-0.950	30.128	-0.064	-0.064	0.000	0.000	0.000	0.000
96	A	127	ALA	0	-0.021	-0.015	32.972	0.006	0.006	0.000	0.000	0.000	0.000
97	A	128	TYR	0	0.029	0.013	32.667	0.005	0.005	0.000	0.000	0.000	0.000
98	A	129	ASN	0	0.008	-0.006	31.830	0.007	0.007	0.000	0.000	0.000	0.000
99	A	130	TYR	0	-0.103	-0.074	35.542	0.004	0.004	0.000	0.000	0.000	0.000
100	A	131	ALA	0	0.014	-0.007	37.929	0.003	0.003	0.000	0.000	0.000	0.000
101	A	132	THR	0	0.023	0.006	36.880	0.003	0.003	0.000	0.000	0.000	0.000
102	A	133	LYS	1	0.848	0.921	39.608	0.036	0.036	0.000	0.000	0.000	0.000
103	A	134	LEU	0	0.003	-0.003	41.421	0.003	0.003	0.000	0.000	0.000	0.000
104	A	135	ASP	-1	-0.779	-0.870	42.481	-0.022	-0.022	0.000	0.000	0.000	0.000
105	A	136	LYS	1	0.902	0.961	42.814	0.023	0.023	0.000	0.000	0.000	0.000
106	A	137	MET	0	-0.047	-0.029	44.712	0.001	0.001	0.000	0.000	0.000	0.000
107	A	138	ARG	1	0.816	0.897	46.302	0.023	0.023	0.000	0.000	0.000	0.000
108	A	139	GLN	0	-0.063	-0.048	44.531	0.003	0.003	0.000	0.000	0.000	0.000
109	A	140	GLU	-1	-0.826	-0.884	48.363	-0.016	-0.016	0.000	0.000	0.000	0.000
110	A	141	LEU	0	-0.011	-0.017	50.432	0.001	0.001	0.000	0.000	0.000	0.000
111	A	142	LYS	1	0.866	0.905	52.483	0.014	0.014	0.000	0.000	0.000	0.000
112	A	143	ALA	0	0.040	0.022	52.803	0.001	0.001	0.000	0.000	0.000	0.000
113	A	144	ALA	0	0.009	0.011	54.684	0.001	0.001	0.000	0.000	0.000	0.000
114	A	145	VAL	0	-0.014	-0.011	56.818	0.001	0.001	0.000	0.000	0.000	0.000
115	A	146	ASP	-1	-0.900	-0.920	56.432	-0.011	-0.011	0.000	0.000	0.000	0.000
116	A	147	ALA	0	-0.063	-0.030	58.545	0.001	0.001	0.000	0.000	0.000	0.000
117	A	148	LYS	1	0.880	0.949	60.312	0.010	0.010	0.000	0.000	0.000	0.000
118	A	149	ASP	-1	-0.827	-0.913	58.985	-0.011	-0.011	0.000	0.000	0.000	0.000
119	A	150	LEU	0	0.006	-0.003	59.894	-0.001	-0.001	0.000	0.000	0.000	0.000
120	A	151	LYS	1	0.922	0.948	60.628	0.010	0.010	0.000	0.000	0.000	0.000
121	A	152	LYS	1	0.901	0.958	51.576	0.013	0.013	0.000	0.000	0.000	0.000
122	A	153	ALA	0	0.004	-0.010	55.731	-0.001	-0.001	0.000	0.000	0.000	0.000
123	A	154	GLU	-1	-0.812	-0.872	56.606	-0.016	-0.016	0.000	0.000	0.000	0.000
124	A	155	GLU	-1	-0.869	-0.917	53.076	-0.018	-0.018	0.000	0.000	0.000	0.000
125	A	156	LEU	0	0.001	-0.015	50.234	-0.002	-0.002	0.000	0.000	0.000	0.000
126	A	157	TYR	0	0.066	0.044	52.050	-0.002	-0.002	0.000	0.000	0.000	0.000
127	A	158	HIS	0	0.004	0.020	53.620	-0.002	-0.002	0.000	0.000	0.000	0.000
128	A	159	LYS	1	0.840	0.902	49.024	0.018	0.018	0.000	0.000	0.000	0.000
129	A	160	ILE	0	0.005	-0.005	47.815	-0.002	-0.002	0.000	0.000	0.000	0.000
130	A	161	SER	0	0.012	-0.005	49.048	-0.002	-0.002	0.000	0.000	0.000	0.000
131	A	162	TYR	0	-0.006	0.002	45.804	-0.001	-0.001	0.000	0.000	0.000	0.000
132	A	163	GLU	-1	-0.744	-0.841	43.349	-0.039	-0.039	0.000	0.000	0.000	0.000
133	A	164	LEU	0	-0.021	0.019	45.207	-0.003	-0.003	0.000	0.000	0.000	0.000
134	A	165	LYS	1	0.932	0.975	47.089	0.030	0.030	0.000	0.000	0.000	0.000
135	A	166	THR	0	-0.052	-0.039	45.930	-0.002	-0.002	0.000	0.000	0.000	0.000
136	A	167	ARG	1	0.889	0.922	38.329	0.041	0.041	0.000	0.000	0.000	0.000
137	A	168	THR	0	0.012	0.005	41.075	-0.003	-0.003	0.000	0.000	0.000	0.000
138	A	169	VAL	0	0.018	0.020	39.634	-0.002	-0.002	0.000	0.000	0.000	0.000
139	A	170	ILE	0	-0.080	-0.037	35.649	-0.004	-0.004	0.000	0.000	0.000	0.000
140	A	171	LEU	0	0.024	0.004	36.181	-0.004	-0.004	0.000	0.000	0.000	0.000
141	A	172	ASP	-1	-0.825	-0.906	37.140	-0.054	-0.054	0.000	0.000	0.000	0.000
142	A	173	ARG	1	0.897	0.957	33.469	0.066	0.066	0.000	0.000	0.000	0.000
143	A	174	VAL	0	0.027	0.031	32.153	-0.006	-0.006	0.000	0.000	0.000	0.000
144	A	175	TYR	0	-0.010	0.000	28.660	0.000	0.000	0.000	0.000	0.000	0.000
145	A	176	GLY	0	0.057	0.012	31.560	0.000	0.000	0.000	0.000	0.000	0.000
146	A	177	GLN	0	-0.002	0.005	33.524	0.001	0.001	0.000	0.000	0.000	0.000
147	A	178	SER	0	0.047	0.021	34.365	0.001	0.001	0.000	0.000	0.000	0.000
148	A	179	THR	0	0.043	0.022	31.890	0.003	0.003	0.000	0.000	0.000	0.000
149	A	180	ARG	1	0.872	0.945	35.329	0.066	0.066	0.000	0.000	0.000	0.000
150	A	181	GLU	-1	-0.893	-0.957	37.478	-0.037	-0.037	0.000	0.000	0.000	0.000
151	A	182	LEU	0	0.030	0.043	35.752	0.002	0.002	0.000	0.000	0.000	0.000
152	A	183	LEU	0	-0.023	-0.004	34.697	0.002	0.002	0.000	0.000	0.000	0.000
153	A	184	ARG	1	0.826	0.887	38.928	0.050	0.050	0.000	0.000	0.000	0.000
154	A	185	SER	0	0.000	-0.012	42.246	0.002	0.002	0.000	0.000	0.000	0.000
155	A	186	THR	0	-0.037	-0.014	39.740	0.002	0.002	0.000	0.000	0.000	0.000
156	A	187	PHE	0	0.003	-0.004	37.526	0.001	0.001	0.000	0.000	0.000	0.000
157	A	188	LYS	1	0.876	0.958	43.103	0.035	0.035	0.000	0.000	0.000	0.000
158	A	189	ALA	0	0.006	-0.005	44.928	0.001	0.001	0.000	0.000	0.000	0.000
159	A	190	ASP	-1	-0.787	-0.888	47.488	-0.020	-0.020	0.000	0.000	0.000	0.000
160	A	191	ALA	0	0.004	-0.009	46.966	0.001	0.001	0.000	0.000	0.000	0.000
161	A	192	GLN	0	-0.087	-0.053	48.950	-0.001	-0.001	0.000	0.000	0.000	0.000
162	A	193	ALA	0	0.049	0.029	50.964	0.001	0.001	0.000	0.000	0.000	0.000
163	A	194	LEU	0	-0.064	-0.033	52.323	0.001	0.001	0.000	0.000	0.000	0.000
164	A	195	ARG	1	0.892	0.931	52.509	0.024	0.024	0.000	0.000	0.000	0.000
165	A	196	ASP	-1	-0.829	-0.909	54.457	-0.023	-0.023	0.000	0.000	0.000	0.000
166	A	197	ARG	1	0.913	0.970	55.357	0.018	0.018	0.000	0.000	0.000	0.000
167	A	198	LEU	0	0.035	0.008	57.153	0.001	0.001	0.000	0.000	0.000	0.000
168	A	199	ILE	0	0.014	0.021	59.047	0.000	0.000	0.000	0.000	0.000	0.000
169	A	200	TYR	0	0.026	0.018	60.717	0.000	0.000	0.000	0.000	0.000	0.000
170	A	201	ASP	-1	-0.762	-0.868	62.259	-0.014	-0.014	0.000	0.000	0.000	0.000
171	A	202	ILE	0	0.007	0.004	58.946	0.000	0.000	0.000	0.000	0.000	0.000
172	A	203	THR	0	-0.024	-0.018	62.310	0.000	0.000	0.000	0.000	0.000	0.000
173	A	204	VAL	0	-0.012	-0.014	64.555	0.000	0.000	0.000	0.000	0.000	0.000
174	A	205	ALA	0	0.040	0.029	64.391	0.001	0.001	0.000	0.000	0.000	0.000
175	A	206	MET	0	-0.055	-0.025	61.532	0.000	0.000	0.000	0.000	0.000	0.000
176	A	207	LYS	1	0.837	0.905	65.664	0.016	0.016	0.000	0.000	0.000	0.000
177	A	208	ALA	0	0.042	0.024	68.895	0.000	0.000	0.000	0.000	0.000	0.000
178	A	209	ARG	1	0.801	0.859	62.670	0.015	0.015	0.000	0.000	0.000	0.000
179	A	210	GLU	-1	-0.794	-0.856	68.342	-0.015	-0.015	0.000	0.000	0.000	0.000
180	A	211	ALA	0	0.014	-0.003	70.105	0.000	0.000	0.000	0.000	0.000	0.000
181	A	212	GLN	0	-0.004	-0.002	72.740	0.000	0.000	0.000	0.000	0.000	0.000
182	A	213	ASP	-1	-0.893	-0.944	69.498	-0.012	-0.012	0.000	0.000	0.000	0.000
183	A	214	ALA	0	-0.033	-0.005	73.045	0.000	0.000	0.000	0.000	0.000	0.000
184	A	215	VAL	0	0.019	0.005	75.032	0.000	0.000	0.000	0.000	0.000	0.000
185	A	216	LYS	1	0.813	0.902	72.730	0.011	0.011	0.000	0.000	0.000	0.000
186	A	217	ALA	0	-0.027	0.001	74.811	0.000	0.000	0.000	0.000	0.000	0.000
187	A	218	GLY	0	-0.015	0.000	76.969	0.000	0.000	0.000	0.000	0.000	0.000
188	A	219	ASN	0	-0.028	-0.024	75.718	0.000	0.000	0.000	0.000	0.000	0.000
189	A	220	LEU	0	0.068	0.008	77.821	0.000	0.000	0.000	0.000	0.000	0.000
190	A	221	ASP	-1	-0.850	-0.912	78.656	-0.012	-0.012	0.000	0.000	0.000	0.000
191	A	222	LYS	1	0.843	0.912	69.350	0.014	0.014	0.000	0.000	0.000	0.000
192	A	223	ALA	0	0.014	-0.004	74.554	0.000	0.000	0.000	0.000	0.000	0.000
193	A	224	LYS	1	0.843	0.920	76.173	0.012	0.012	0.000	0.000	0.000	0.000
194	A	225	ALA	0	0.043	0.029	73.987	0.000	0.000	0.000	0.000	0.000	0.000
195	A	226	ALA	0	-0.042	-0.022	71.776	0.000	0.000	0.000	0.000	0.000	0.000
196	A	227	LEU	0	0.020	0.000	72.560	0.000	0.000	0.000	0.000	0.000	0.000
197	A	228	ASP	-1	-0.821	-0.898	75.111	-0.012	-0.012	0.000	0.000	0.000	0.000
198	A	229	GLN	0	-0.013	-0.012	68.455	0.000	0.000	0.000	0.000	0.000	0.000
199	A	230	VAL	0	0.010	0.007	70.999	0.000	0.000	0.000	0.000	0.000	0.000
200	A	231	ASN	0	-0.024	-0.022	72.186	0.000	0.000	0.000	0.000	0.000	0.000
201	A	232	GLN	0	-0.028	0.013	70.993	0.000	0.000	0.000	0.000	0.000	0.000
202	A	233	TYR	0	-0.014	-0.029	67.969	0.000	0.000	0.000	0.000	0.000	0.000
203	A	234	VAL	0	0.038	0.031	69.502	0.000	0.000	0.000	0.000	0.000	0.000
204	A	235	SER	0	-0.045	-0.023	71.235	0.000	0.000	0.000	0.000	0.000	0.000
205	A	236	LYS	1	0.866	0.921	67.403	0.014	0.014	0.000	0.000	0.000	0.000
206	A	237	VAL	0	-0.061	0.005	66.112	0.000	0.000	0.000	0.000	0.000	0.000
207	A	238	THR	0	-0.032	-0.042	61.914	0.000	0.000	0.000	0.000	0.000	0.000
208	A	239	ASP	-1	-0.822	-0.929	65.258	-0.010	-0.010	0.000	0.000	0.000	0.000
209	A	240	ALA	0	-0.041	0.004	61.896	0.001	0.001	0.000	0.000	0.000	0.000
210	A	241	PHE	0	0.068	0.012	59.823	0.000	0.000	0.000	0.000	0.000	0.000
211	A	242	LYS	1	0.837	0.927	66.001	0.011	0.011	0.000	0.000	0.000	0.000
212	A	243	ALA	0	0.054	0.029	69.162	0.000	0.000	0.000	0.000	0.000	0.000
213	A	244	GLU	-1	-0.855	-0.927	66.500	-0.010	-0.010	0.000	0.000	0.000	0.000
214	A	245	LEU	0	0.006	-0.008	65.378	0.000	0.000	0.000	0.000	0.000	0.000
215	A	246	GLN	0	-0.023	-0.021	69.881	0.000	0.000	0.000	0.000	0.000	0.000
216	A	247	LYS	1	0.855	0.921	73.210	0.008	0.008	0.000	0.000	0.000	0.000
217	A	248	ALA	0	0.020	0.006	70.841	0.000	0.000	0.000	0.000	0.000	0.000
218	A	249	ALA	0	0.000	0.000	72.856	0.000	0.000	0.000	0.000	0.000	0.000
219	A	250	GLN	0	-0.039	-0.024	74.403	0.000	0.000	0.000	0.000	0.000	0.000
220	A	251	ASP	-1	-0.809	-0.891	75.581	-0.008	-0.008	0.000	0.000	0.000	0.000
221	A	252	ALA	0	-0.036	-0.014	74.532	0.000	0.000	0.000	0.000	0.000	0.000
222	A	253	LYS	1	0.960	0.978	76.685	0.009	0.009	0.000	0.000	0.000	0.000
223	A	254	ALA	0	0.015	0.014	79.608	0.000	0.000	0.000	0.000	0.000	0.000
224	A	255	ALA	0	-0.010	-0.007	78.716	0.000	0.000	0.000	0.000	0.000	0.000
225	A	256	TYR	0	-0.020	-0.007	79.389	0.000	0.000	0.000	0.000	0.000	0.000
226	A	257	GLU	-1	-0.869	-0.953	81.266	-0.009	-0.009	0.000	0.000	0.000	0.000
227	A	258	ALA	0	-0.037	-0.004	84.131	0.000	0.000	0.000	0.000	0.000	0.000
228	A	259	ALA	0	0.022	0.006	83.121	0.000	0.000	0.000	0.000	0.000	0.000
229	A	260	LEU	0	0.000	0.008	84.577	0.000	0.000	0.000	0.000	0.000	0.000
230	A	261	THR	0	0.012	0.013	87.323	0.000	0.000	0.000	0.000	0.000	0.000
231	A	262	PRO	0	-0.015	0.003	90.928	0.000	0.000	0.000	0.000	0.000	0.000
232	A	263	LYS	1	0.953	0.962	90.987	0.008	0.008	0.000	0.000	0.000	0.000
233	A	264	VAL	0	0.022	0.012	95.401	0.000	0.000	0.000	0.000	0.000	0.000
234	A	265	GLU	-1	-0.951	-0.977	93.492	-0.008	-0.008	0.000	0.000	0.000	0.000
235	A	266	SER	0	-0.019	-0.016	97.122	0.000	0.000	0.000	0.000	0.000	0.000
236	A	267	VAL	0	0.016	0.000	100.288	0.000	0.000	0.000	0.000	0.000	0.000
237	A	268	SER	0	-0.029	-0.009	103.321	0.000	0.000	0.000	0.000	0.000	0.000
238	A	269	ALA	0	0.023	0.021	105.429	0.000	0.000	0.000	0.000	0.000	0.000
239	A	270	ILE	0	-0.036	-0.007	106.880	0.000	0.000	0.000	0.000	0.000	0.000
240	A	271	ASP	-1	-0.822	-0.891	109.389	-0.005	-0.005	0.000	0.000	0.000	0.000
241	A	272	SER	0	0.009	0.001	113.122	0.000	0.000	0.000	0.000	0.000	0.000
242	A	273	THR	0	-0.038	-0.015	115.238	0.000	0.000	0.000	0.000	0.000	0.000
243	A	274	SER	0	0.005	-0.007	111.106	0.000	0.000	0.000	0.000	0.000	0.000
244	A	275	PHE	0	-0.015	-0.013	106.784	0.000	0.000	0.000	0.000	0.000	0.000
245	A	276	LYS	1	0.929	0.964	98.755	0.007	0.007	0.000	0.000	0.000	0.000
246	A	277	VAL	0	0.014	0.005	101.801	0.000	0.000	0.000	0.000	0.000	0.000
247	A	278	THR	0	-0.015	-0.004	96.540	0.000	0.000	0.000	0.000	0.000	0.000
248	A	279	PHE	0	0.022	0.009	96.805	0.000	0.000	0.000	0.000	0.000	0.000
249	A	280	THR	0	0.019	0.004	91.549	0.000	0.000	0.000	0.000	0.000	0.000
250	A	281	LYS	1	0.828	0.887	88.991	0.007	0.007	0.000	0.000	0.000	0.000
251	A	282	PRO	0	-0.056	0.001	91.913	0.000	0.000	0.000	0.000	0.000	0.000
252	A	283	VAL	0	0.007	0.008	95.097	0.000	0.000	0.000	0.000	0.000	0.000
253	A	284	ASP	-1	-0.822	-0.905	98.199	-0.005	-0.005	0.000	0.000	0.000	0.000
254	A	285	LYS	1	0.893	0.931	98.887	0.006	0.006	0.000	0.000	0.000	0.000
255	A	286	ALA	0	-0.026	-0.001	102.718	0.000	0.000	0.000	0.000	0.000	0.000
256	A	287	THR	0	-0.068	-0.032	102.112	0.000	0.000	0.000	0.000	0.000	0.000
257	A	288	ALA	0	-0.009	0.009	103.193	0.000	0.000	0.000	0.000	0.000	0.000
258	A	289	ILE	0	0.027	0.009	105.192	0.000	0.000	0.000	0.000	0.000	0.000
259	A	290	PRO	0	0.062	0.007	108.990	0.000	0.000	0.000	0.000	0.000	0.000
260	A	291	LYS	1	0.906	0.946	109.262	0.005	0.005	0.000	0.000	0.000	0.000
261	A	292	ASN	0	-0.048	-0.001	106.022	0.000	0.000	0.000	0.000	0.000	0.000
262	A	293	PHE	0	0.019	0.003	104.869	0.000	0.000	0.000	0.000	0.000	0.000
263	A	294	SER	0	-0.006	0.011	109.636	0.000	0.000	0.000	0.000	0.000	0.000
264	A	295	ILE	0	0.052	0.027	110.711	0.000	0.000	0.000	0.000	0.000	0.000
265	A	296	THR	0	-0.030	-0.006	112.851	0.000	0.000	0.000	0.000	0.000	0.000
266	A	297	LEU	0	0.018	0.021	113.784	0.000	0.000	0.000	0.000	0.000	0.000
267	A	298	LYS	1	0.833	0.886	108.258	0.007	0.007	0.000	0.000	0.000	0.000
268	A	299	GLY	0	-0.029	-0.012	114.066	0.000	0.000	0.000	0.000	0.000	0.000
269	A	300	THR	0	-0.030	-0.007	115.665	0.000	0.000	0.000	0.000	0.000	0.000
270	A	301	GLU	-1	-0.907	-0.962	117.813	-0.005	-0.005	0.000	0.000	0.000	0.000
271	A	302	THR	0	-0.039	-0.015	120.064	0.000	0.000	0.000	0.000	0.000	0.000
272	A	303	LYS	1	0.916	0.939	115.336	0.005	0.005	0.000	0.000	0.000	0.000
273	A	304	LEU	0	-0.021	0.004	116.259	0.000	0.000	0.000	0.000	0.000	0.000
274	A	305	TYR	0	-0.012	-0.010	116.634	0.000	0.000	0.000	0.000	0.000	0.000
275	A	306	PRO	0	-0.018	-0.002	112.974	0.000	0.000	0.000	0.000	0.000	0.000
276	A	307	LYS	1	0.912	0.938	114.924	0.005	0.005	0.000	0.000	0.000	0.000
277	A	308	SER	0	-0.073	-0.070	112.662	0.000	0.000	0.000	0.000	0.000	0.000
278	A	309	VAL	0	-0.022	-0.007	106.568	0.000	0.000	0.000	0.000	0.000	0.000
279	A	310	GLU	-1	-0.847	-0.896	107.399	-0.005	-0.005	0.000	0.000	0.000	0.000
280	A	311	VAL	0	-0.010	-0.019	100.934	0.000	0.000	0.000	0.000	0.000	0.000
281	A	312	SER	0	-0.019	-0.011	99.255	0.000	0.000	0.000	0.000	0.000	0.000
282	A	313	GLU	-1	-0.756	-0.881	98.451	-0.006	-0.006	0.000	0.000	0.000	0.000
283	A	314	SER	0	-0.090	-0.046	95.782	0.000	0.000	0.000	0.000	0.000	0.000
284	A	315	GLY	0	-0.023	-0.014	95.171	0.000	0.000	0.000	0.000	0.000	0.000
285	A	316	LEU	0	-0.028	-0.030	92.780	0.000	0.000	0.000	0.000	0.000	0.000
286	A	317	THR	0	0.003	-0.002	96.794	0.000	0.000	0.000	0.000	0.000	0.000
287	A	318	ALA	0	-0.017	0.017	99.965	0.000	0.000	0.000	0.000	0.000	0.000
288	A	319	THR	0	0.038	0.022	103.645	0.000	0.000	0.000	0.000	0.000	0.000
289	A	320	VAL	0	-0.006	0.007	106.980	0.000	0.000	0.000	0.000	0.000	0.000
290	A	321	THR	0	0.026	0.018	109.683	0.000	0.000	0.000	0.000	0.000	0.000
291	A	322	LEU	0	-0.040	-0.015	113.239	0.000	0.000	0.000	0.000	0.000	0.000
292	A	323	TYR	0	-0.025	-0.018	116.035	0.000	0.000	0.000	0.000	0.000	0.000
293	A	324	ASP	-1	-0.832	-0.907	119.160	-0.005	-0.005	0.000	0.000	0.000	0.000
294	A	325	THR	0	-0.030	-0.026	118.558	0.000	0.000	0.000	0.000	0.000	0.000
295	A	326	LEU	0	-0.074	-0.028	113.294	0.000	0.000	0.000	0.000	0.000	0.000
296	A	327	VAL	0	-0.019	-0.025	117.474	0.000	0.000	0.000	0.000	0.000	0.000
297	A	328	ASP	-1	-0.821	-0.917	116.251	-0.006	-0.006	0.000	0.000	0.000	0.000
298	A	329	GLY	0	0.059	0.031	114.669	0.000	0.000	0.000	0.000	0.000	0.000
299	A	330	LYS	1	0.806	0.914	115.227	0.006	0.006	0.000	0.000	0.000	0.000
300	A	331	THR	0	0.033	0.018	109.610	0.000	0.000	0.000	0.000	0.000	0.000
301	A	332	TYR	0	0.023	0.021	110.885	0.000	0.000	0.000	0.000	0.000	0.000
302	A	333	THR	0	0.001	-0.016	108.999	0.000	0.000	0.000	0.000	0.000	0.000
303	A	334	VAL	0	-0.007	-0.014	106.769	0.000	0.000	0.000	0.000	0.000	0.000
304	A	335	VAL	0	-0.028	-0.009	106.456	0.000	0.000	0.000	0.000	0.000	0.000
305	A	336	THR	0	0.010	0.013	103.297	0.000	0.000	0.000	0.000	0.000	0.000
306	A	337	SER	0	0.010	-0.012	104.486	0.000	0.000	0.000	0.000	0.000	0.000
307	A	338	GLY	0	0.033	0.005	104.175	0.000	0.000	0.000	0.000	0.000	0.000
308	A	339	LEU	0	0.007	0.018	100.763	0.000	0.000	0.000	0.000	0.000	0.000
309	A	340	LYS	1	0.857	0.916	98.354	0.006	0.006	0.000	0.000	0.000	0.000
310	A	341	ASP	-1	-0.787	-0.912	92.516	-0.007	-0.007	0.000	0.000	0.000	0.000
311	A	342	THR	0	-0.021	0.001	92.782	0.000	0.000	0.000	0.000	0.000	0.000
312	A	343	ALA	0	-0.022	-0.025	91.728	0.000	0.000	0.000	0.000	0.000	0.000
313	A	344	GLY	0	0.009	0.017	92.713	0.000	0.000	0.000	0.000	0.000	0.000
314	A	345	LYS	1	0.795	0.889	88.208	0.008	0.008	0.000	0.000	0.000	0.000
315	A	346	GLU	-1	-0.817	-0.896	94.460	-0.006	-0.006	0.000	0.000	0.000	0.000
316	A	347	PHE	0	-0.078	-0.037	96.466	0.000	0.000	0.000	0.000	0.000	0.000
317	A	348	GLU	-1	-0.915	-0.947	97.080	-0.007	-0.007	0.000	0.000	0.000	0.000
318	A	349	THR	0	-0.028	-0.022	98.960	0.000	0.000	0.000	0.000	0.000	0.000
319	A	350	SER	0	-0.056	-0.030	100.434	0.000	0.000	0.000	0.000	0.000	0.000
320	A	351	THR	0	-0.021	-0.014	102.312	0.000	0.000	0.000	0.000	0.000	0.000
321	A	352	ASN	0	0.008	0.016	100.085	0.000	0.000	0.000	0.000	0.000	0.000
322	A	353	GLU	-1	-0.766	-0.862	104.151	-0.007	-0.007	0.000	0.000	0.000	0.000
323	A	354	PHE	0	-0.011	0.008	105.162	0.000	0.000	0.000	0.000	0.000	0.000
324	A	355	THR	0	0.001	-0.022	107.396	0.000	0.000	0.000	0.000	0.000	0.000
325	A	356	TYR	0	-0.024	-0.011	109.606	0.000	0.000	0.000	0.000	0.000	0.000
326	A	357	ASN	0	-0.002	-0.004	109.892	0.000	0.000	0.000	0.000	0.000	0.000
327	A	358	LYS	1	0.879	0.950	112.346	0.006	0.006	0.000	0.000	0.000	0.000
328	A	359	PRO	0	-0.012	-0.001	111.253	0.000	0.000	0.000	0.000	0.000	0.000
329	A	360	VAL	0	0.057	0.020	113.808	0.000	0.000	0.000	0.000	0.000	0.000
330	A	361	PRO	0	-0.036	-0.025	115.391	0.000	0.000	0.000	0.000	0.000	0.000
331	A	362	ALA	0	-0.022	-0.002	115.774	0.000	0.000	0.000	0.000	0.000	0.000
332	A	363	SER	0	-0.016	-0.020	114.705	0.000	0.000	0.000	0.000	0.000	0.000
333	A	364	ILE	0	0.000	-0.001	114.862	0.000	0.000	0.000	0.000	0.000	0.000
334	A	365	THR	0	0.011	0.018	112.249	0.000	0.000	0.000	0.000	0.000	0.000
335	A	366	PHE	0	0.037	0.010	113.123	0.000	0.000	0.000	0.000	0.000	0.000
336	A	367	ASN	0	-0.045	-0.009	107.662	0.000	0.000	0.000	0.000	0.000	0.000
337	A	368	PHE	0	0.014	-0.001	105.029	0.000	0.000	0.000	0.000	0.000	0.000
338	A	369	ASN	0	-0.007	0.002	110.450	0.000	0.000	0.000	0.000	0.000	0.000
339	A	370	LYS	1	0.830	0.901	107.642	0.006	0.006	0.000	0.000	0.000	0.000
340	A	371	LEU	0	-0.002	0.008	111.227	0.000	0.000	0.000	0.000	0.000	0.000
341	A	372	PRO	0	0.054	0.038	108.008	0.000	0.000	0.000	0.000	0.000	0.000
342	A	373	GLU	-1	-0.860	-0.925	110.093	-0.005	-0.005	0.000	0.000	0.000	0.000
343	A	374	ASP	-1	-0.825	-0.916	109.442	-0.005	-0.005	0.000	0.000	0.000	0.000
344	A	375	SER	0	-0.033	-0.021	111.949	0.000	0.000	0.000	0.000	0.000	0.000
345	A	376	ALA	0	-0.105	-0.071	112.508	0.000	0.000	0.000	0.000	0.000	0.000
346	A	377	VAL	0	0.036	0.032	111.155	0.000	0.000	0.000	0.000	0.000	0.000
347	A	378	ASP	-1	-0.799	-0.868	110.330	-0.005	-0.005	0.000	0.000	0.000	0.000
348	A	379	LEU	0	0.079	0.019	111.548	0.000	0.000	0.000	0.000	0.000	0.000
349	A	380	THR	0	-0.070	-0.057	111.570	0.000	0.000	0.000	0.000	0.000	0.000
350	A	381	LYS	1	0.788	0.887	106.630	0.006	0.006	0.000	0.000	0.000	0.000
351	A	382	TYR	0	0.001	0.000	107.868	0.000	0.000	0.000	0.000	0.000	0.000
352	A	383	VAL	0	-0.003	0.016	110.602	0.000	0.000	0.000	0.000	0.000	0.000
353	A	384	THR	0	-0.031	-0.029	108.525	0.000	0.000	0.000	0.000	0.000	0.000
354	A	385	VAL	0	0.032	0.014	110.863	0.000	0.000	0.000	0.000	0.000	0.000
355	A	386	LYS	1	0.877	0.942	107.506	0.007	0.007	0.000	0.000	0.000	0.000
356	A	387	ASP	-1	-0.723	-0.843	110.751	-0.007	-0.007	0.000	0.000	0.000	0.000
357	A	388	ALA	0	0.020	-0.012	113.181	0.000	0.000	0.000	0.000	0.000	0.000
358	A	389	ALA	0	-0.023	-0.003	109.893	0.000	0.000	0.000	0.000	0.000	0.000
359	A	390	GLY	0	0.008	0.021	109.896	0.000	0.000	0.000	0.000	0.000	0.000
360	A	391	ASN	0	-0.078	-0.041	106.638	0.000	0.000	0.000	0.000	0.000	0.000
361	A	392	VAL	0	-0.029	-0.028	105.849	0.000	0.000	0.000	0.000	0.000	0.000
362	A	393	ILE	0	-0.025	-0.012	107.202	0.000	0.000	0.000	0.000	0.000	0.000
363	A	394	LYS	1	0.929	0.959	101.872	0.008	0.008	0.000	0.000	0.000	0.000
364	A	395	SER	0	0.008	0.007	107.411	0.000	0.000	0.000	0.000	0.000	0.000
365	A	396	GLY	0	0.087	0.039	109.512	0.000	0.000	0.000	0.000	0.000	0.000
366	A	397	PHE	0	-0.069	-0.050	110.971	0.000	0.000	0.000	0.000	0.000	0.000
367	A	398	GLU	-1	-0.784	-0.876	114.703	-0.005	-0.005	0.000	0.000	0.000	0.000
368	A	399	LEU	0	-0.026	-0.012	113.798	0.000	0.000	0.000	0.000	0.000	0.000
369	A	400	GLU	-1	-0.900	-0.952	117.995	-0.005	-0.005	0.000	0.000	0.000	0.000
370	A	401	PHE	0	0.020	-0.017	115.431	0.000	0.000	0.000	0.000	0.000	0.000
371	A	402	THR	0	-0.027	-0.004	121.588	0.000	0.000	0.000	0.000	0.000	0.000
372	A	403	SER	0	-0.007	-0.033	121.747	0.000	0.000	0.000	0.000	0.000	0.000
373	A	404	SER	0	-0.037	-0.037	123.484	0.000	0.000	0.000	0.000	0.000	0.000
374	A	405	GLU	-1	-0.833	-0.888	120.565	-0.004	-0.004	0.000	0.000	0.000	0.000
375	A	406	LYS	1	0.939	0.955	123.479	0.004	0.004	0.000	0.000	0.000	0.000
376	A	407	LEU	0	0.023	0.026	119.565	0.000	0.000	0.000	0.000	0.000	0.000
377	A	408	THR	0	-0.018	-0.008	118.380	0.000	0.000	0.000	0.000	0.000	0.000
378	A	409	GLN	0	0.008	-0.026	114.215	0.000	0.000	0.000	0.000	0.000	0.000
379	A	410	GLY	0	0.036	0.020	118.488	0.000	0.000	0.000	0.000	0.000	0.000
380	A	411	LYS	1	0.898	0.965	112.731	0.005	0.005	0.000	0.000	0.000	0.000
381	A	412	PHE	0	-0.006	0.004	111.264	0.000	0.000	0.000	0.000	0.000	0.000
382	A	413	ILE	0	0.040	0.019	115.953	0.000	0.000	0.000	0.000	0.000	0.000
383	A	414	ASN	0	0.031	0.051	115.852	0.000	0.000	0.000	0.000	0.000	0.000
384	A	415	THR	0	0.033	0.002	113.751	0.000	0.000	0.000	0.000	0.000	0.000
385	A	416	THR	0	-0.021	-0.021	113.766	0.000	0.000	0.000	0.000	0.000	0.000
386	A	417	GLY	0	0.007	-0.003	115.960	0.000	0.000	0.000	0.000	0.000	0.000
387	A	418	LYS	1	0.782	0.904	117.398	0.004	0.004	0.000	0.000	0.000	0.000
388	A	419	LYS	1	0.888	0.934	114.342	0.005	0.005	0.000	0.000	0.000	0.000
389	A	420	SER	0	-0.004	0.003	117.584	0.000	0.000	0.000	0.000	0.000	0.000
390	A	421	VAL	0	-0.007	0.008	117.847	0.000	0.000	0.000	0.000	0.000	0.000
391	A	422	ILE	0	0.012	0.004	120.428	0.000	0.000	0.000	0.000	0.000	0.000
392	A	423	VAL	0	-0.010	0.012	117.627	0.000	0.000	0.000	0.000	0.000	0.000
393	A	424	ASN	0	-0.019	-0.015	121.086	0.000	0.000	0.000	0.000	0.000	0.000
394	A	425	ALA	0	0.034	0.022	117.623	0.000	0.000	0.000	0.000	0.000	0.000
395	A	426	THR	0	0.049	0.036	119.597	0.000	0.000	0.000	0.000	0.000	0.000
396	A	427	VAL	0	-0.009	0.001	117.062	0.000	0.000	0.000	0.000	0.000	0.000
397	A	428	LYS	1	0.853	0.966	119.646	0.005	0.005	0.000	0.000	0.000	0.000
398	A	429	GLY	0	-0.016	-0.032	120.840	0.000	0.000	0.000	0.000	0.000	0.000
399	A	430	THR	0	-0.100	-0.058	120.814	0.000	0.000	0.000	0.000	0.000	0.000
400	A	431	ASN	0	0.034	0.001	123.886	0.000	0.000	0.000	0.000	0.000	0.000
401	A	432	VAL	0	-0.029	0.010	118.004	0.000	0.000	0.000	0.000	0.000	0.000
402	A	433	THR	0	0.007	-0.038	120.943	0.000	0.000	0.000	0.000	0.000	0.000
403	A	434	THR	0	-0.029	-0.015	117.567	0.000	0.000	0.000	0.000	0.000	0.000
404	A	435	GLY	0	0.007	0.024	120.330	0.000	0.000	0.000	0.000	0.000	0.000
405	A	436	ASN	0	-0.015	-0.010	122.452	0.000	0.000	0.000	0.000	0.000	0.000
406	A	437	VAL	0	0.016	0.015	117.985	0.000	0.000	0.000	0.000	0.000	0.000
407	A	438	ILE	0	-0.018	-0.010	120.851	0.000	0.000	0.000	0.000	0.000	0.000
408	A	439	LEU	0	-0.038	-0.009	114.756	0.000	0.000	0.000	0.000	0.000	0.000
409	A	440	ALA	0	0.032	0.011	114.254	0.000	0.000	0.000	0.000	0.000	0.000
410	A	441	VAL	0	-0.049	-0.025	113.691	0.000	0.000	0.000	0.000	0.000	0.000
411	A	442	GLU	-1	-0.865	-0.943	110.319	-0.006	-0.006	0.000	0.000	0.000	0.000
412	A	443	ASP	-1	-0.870	-0.919	106.106	-0.006	-0.006	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:32:THR)