FMO DATABASE

FMODB ID: 8N25Y

Calculation Name: 2QYG-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2QYG

Chain ID: A

ChEMBL ID:

UniProt ID: Q6ND47

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	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	429
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-7086790.141665
FMO2-HF: Nuclear repulsion	6923401.147382
FMO2-HF: Total energy	-163388.994283
FMO2-MP2: Total energy	-163861.07626

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:1:MET)

Summations of interaction energy for fragment #1(A: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.
-17.206	-10.061	20.142	-5.02	-22.265	-0.047

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.045 / q_NPA : -0.020

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	3	PRO	0	-0.046	-0.011	2.418	-1.718	0.167	0.419	-0.613	-1.691	0.000
4	A	4	ASP	-1	-0.874	-0.943	4.638	-2.126	-2.051	-0.001	-0.022	-0.052	0.000
5	A	5	ASP	-1	-0.824	-0.923	2.296	-0.798	-0.532	2.044	-0.586	-1.724	0.002
6	A	6	ILE	0	0.047	0.016	2.292	-1.331	-0.389	4.515	-1.656	-3.801	-0.012
7	A	7	ALA	0	0.019	0.005	3.065	2.871	0.910	0.074	2.272	-0.385	-0.001
8	A	8	GLY	0	-0.031	-0.010	5.028	0.196	0.196	0.000	0.000	0.000	0.000
9	A	9	PHE	0	-0.014	-0.010	2.186	-0.693	0.365	1.955	-0.620	-2.392	-0.007
10	A	10	TYR	0	-0.028	0.003	5.668	0.048	0.048	0.000	0.000	0.000	0.000
11	A	11	ALA	0	-0.029	-0.013	8.669	-0.055	-0.055	0.000	0.000	0.000	0.000
12	A	12	LYS	1	0.958	0.987	12.165	0.013	0.013	0.000	0.000	0.000	0.000
13	A	13	ARG	1	0.884	0.906	15.761	-0.081	-0.081	0.000	0.000	0.000	0.000
14	A	14	ALA	0	-0.053	-0.027	18.343	0.007	0.007	0.000	0.000	0.000	0.000
15	A	15	ASP	-1	-0.873	-0.933	15.480	0.055	0.055	0.000	0.000	0.000	0.000
16	A	16	LEU	0	-0.058	-0.022	13.783	0.017	0.017	0.000	0.000	0.000	0.000
17	A	17	ASP	-1	-0.827	-0.905	17.908	0.102	0.102	0.000	0.000	0.000	0.000
18	A	18	LEU	0	0.018	-0.021	18.507	0.019	0.019	0.000	0.000	0.000	0.000
19	A	19	ASP	-1	-0.808	-0.903	20.762	0.109	0.109	0.000	0.000	0.000	0.000
20	A	20	ASN	0	-0.177	-0.083	19.113	0.002	0.002	0.000	0.000	0.000	0.000
21	A	21	TYR	0	-0.005	-0.013	13.571	0.047	0.047	0.000	0.000	0.000	0.000
22	A	22	ILE	0	-0.013	0.005	18.078	-0.031	-0.031	0.000	0.000	0.000	0.000
23	A	23	GLU	-1	-0.819	-0.882	17.440	0.158	0.158	0.000	0.000	0.000	0.000
24	A	24	LEU	0	-0.021	-0.013	14.485	-0.022	-0.022	0.000	0.000	0.000	0.000
25	A	25	ASP	-1	-0.753	-0.828	16.526	0.103	0.103	0.000	0.000	0.000	0.000
26	A	26	PHE	0	0.028	0.006	14.023	-0.008	-0.008	0.000	0.000	0.000	0.000
27	A	27	ASP	-1	-0.779	-0.857	16.255	-0.027	-0.027	0.000	0.000	0.000	0.000
28	A	28	PHE	0	0.040	-0.006	10.058	0.012	0.012	0.000	0.000	0.000	0.000
29	A	29	GLU	-1	-0.806	-0.864	14.947	-0.144	-0.144	0.000	0.000	0.000	0.000
30	A	30	CYS	0	0.013	0.021	10.139	0.016	0.016	0.000	0.000	0.000	0.000
31	A	31	ALA	0	-0.014	-0.010	11.505	0.061	0.061	0.000	0.000	0.000	0.000
32	A	32	GLY	0	-0.013	0.000	10.439	-0.138	-0.138	0.000	0.000	0.000	0.000
33	A	33	ASP	-1	-0.804	-0.910	7.749	-1.192	-1.192	0.000	0.000	0.000	0.000
34	A	34	PRO	0	0.027	0.001	8.369	-0.175	-0.175	0.000	0.000	0.000	0.000
35	A	35	HIS	0	-0.035	-0.026	8.103	0.172	0.172	0.000	0.000	0.000	0.000
36	A	36	GLU	-1	-0.865	-0.957	3.297	-4.888	-4.256	0.018	-0.179	-0.471	-0.001
37	A	37	ALA	0	-0.033	0.005	3.744	-0.614	-0.073	0.012	-0.133	-0.419	-0.001
38	A	38	ALA	0	0.037	0.014	5.875	0.281	0.281	0.000	0.000	0.000	0.000
39	A	39	ALA	0	0.006	0.007	2.996	0.534	-0.430	3.052	-0.558	-1.530	0.003
40	A	40	HIS	0	0.028	-0.011	2.546	-4.385	-1.617	7.344	-2.828	-7.284	-0.028
41	A	41	LEU	0	-0.027	0.015	3.207	1.179	0.637	0.074	0.717	-0.249	0.000
42	A	42	CYS	0	-0.083	-0.032	5.874	-0.381	-0.349	-0.001	-0.011	-0.019	0.000
43	A	43	SER	0	-0.031	-0.033	3.392	-0.931	-0.275	0.490	-0.313	-0.833	0.000
44	A	44	GLU	-1	-0.864	-0.920	5.003	-0.071	0.053	-0.001	-0.026	-0.098	0.000
45	A	45	GLN	0	-0.019	0.016	8.111	-0.205	-0.205	0.000	0.000	0.000	0.000
46	A	46	SER	0	-0.043	-0.041	8.900	-0.129	-0.129	0.000	0.000	0.000	0.000
47	A	47	THR	0	-0.031	-0.003	7.812	0.060	0.060	0.000	0.000	0.000	0.000
48	A	48	ALA	0	0.045	0.042	5.776	-0.199	-0.199	0.000	0.000	0.000	0.000
49	A	49	GLN	0	-0.038	-0.039	5.922	-0.246	-0.246	0.000	0.000	0.000	0.000
50	A	50	TRP	0	-0.047	-0.021	3.008	-1.559	-0.105	0.149	-0.437	-1.165	-0.002
51	A	51	ARG	1	0.853	0.938	6.867	-0.062	-0.062	0.000	0.000	0.000	0.000
52	A	52	ARG	1	0.870	0.925	11.397	-0.145	-0.145	0.000	0.000	0.000	0.000
53	A	53	VAL	0	-0.031	-0.037	12.905	-0.015	-0.015	0.000	0.000	0.000	0.000
54	A	54	GLY	0	0.012	0.011	12.672	0.002	0.002	0.000	0.000	0.000	0.000
55	A	55	PHE	0	-0.047	-0.014	14.192	-0.017	-0.017	0.000	0.000	0.000	0.000
56	A	56	ASP	-1	-0.895	-0.947	13.660	0.059	0.059	0.000	0.000	0.000	0.000
57	A	57	GLU	-1	-0.854	-0.927	13.029	0.203	0.203	0.000	0.000	0.000	0.000
58	A	58	ASP	-1	-0.832	-0.908	8.749	0.279	0.279	0.000	0.000	0.000	0.000
59	A	59	PHE	0	0.000	0.016	11.106	-0.021	-0.021	0.000	0.000	0.000	0.000
60	A	60	ARG	1	0.852	0.904	3.791	-0.466	-0.287	-0.001	-0.027	-0.152	0.000
61	A	61	PRO	0	0.011	-0.007	9.489	0.029	0.029	0.000	0.000	0.000	0.000
62	A	62	ARG	1	0.900	0.957	12.056	-0.227	-0.227	0.000	0.000	0.000	0.000
63	A	63	PHE	0	-0.008	-0.008	12.611	-0.045	-0.045	0.000	0.000	0.000	0.000
64	A	64	ALA	0	-0.002	0.028	7.801	0.033	0.033	0.000	0.000	0.000	0.000
65	A	65	ALA	0	0.025	0.009	9.862	-0.158	-0.158	0.000	0.000	0.000	0.000
66	A	66	LYS	1	0.812	0.903	8.388	-0.208	-0.208	0.000	0.000	0.000	0.000
67	A	67	VAL	0	0.019	-0.007	8.089	-0.131	-0.131	0.000	0.000	0.000	0.000
68	A	68	LEU	0	-0.054	-0.019	10.506	-0.074	-0.074	0.000	0.000	0.000	0.000
69	A	69	GLU	-1	-0.920	-0.952	13.927	-0.013	-0.013	0.000	0.000	0.000	0.000
70	A	70	LEU	0	-0.015	-0.012	10.596	0.037	0.037	0.000	0.000	0.000	0.000
71	A	71	SER	0	-0.007	0.009	14.599	-0.036	-0.036	0.000	0.000	0.000	0.000
72	A	72	ALA	0	0.033	0.003	14.343	0.000	0.000	0.000	0.000	0.000	0.000
73	A	73	GLU	-1	-0.933	-0.943	16.471	-0.130	-0.130	0.000	0.000	0.000	0.000
74	A	74	PRO	0	-0.022	-0.022	18.595	-0.011	-0.011	0.000	0.000	0.000	0.000
75	A	75	ARG	1	0.885	0.925	18.724	0.173	0.173	0.000	0.000	0.000	0.000
76	A	76	PRO	0	-0.018	-0.011	20.850	-0.009	-0.009	0.000	0.000	0.000	0.000
77	A	77	SER	0	-0.026	-0.012	22.917	0.002	0.002	0.000	0.000	0.000	0.000
78	A	78	GLY	0	0.007	0.023	20.227	0.007	0.007	0.000	0.000	0.000	0.000
79	A	79	PHE	0	0.012	-0.012	14.683	0.004	0.004	0.000	0.000	0.000	0.000
80	A	80	SER	0	-0.134	-0.084	20.300	0.014	0.014	0.000	0.000	0.000	0.000
81	A	81	VAL	0	-0.009	-0.002	22.488	0.010	0.010	0.000	0.000	0.000	0.000
82	A	82	PRO	0	-0.014	-0.004	22.413	-0.012	-0.012	0.000	0.000	0.000	0.000
83	A	83	VAL	0	0.030	-0.005	19.006	0.009	0.009	0.000	0.000	0.000	0.000
84	A	84	GLU	-1	-0.959	-0.969	19.232	-0.056	-0.056	0.000	0.000	0.000	0.000
85	A	85	CYS	0	-0.060	-0.022	14.000	-0.023	-0.023	0.000	0.000	0.000	0.000
86	A	86	ALA	0	0.026	0.020	11.572	0.021	0.021	0.000	0.000	0.000	0.000
87	A	87	ALA	0	0.034	0.012	10.970	-0.037	-0.037	0.000	0.000	0.000	0.000
88	A	88	ARG	1	0.917	0.952	13.064	0.229	0.229	0.000	0.000	0.000	0.000
89	A	89	GLY	0	0.008	0.011	14.626	-0.058	-0.058	0.000	0.000	0.000	0.000
90	A	90	PRO	0	0.008	0.003	14.823	0.032	0.032	0.000	0.000	0.000	0.000
91	A	91	VAL	0	0.031	0.019	15.169	-0.048	-0.048	0.000	0.000	0.000	0.000
92	A	92	HIS	0	-0.030	-0.011	13.287	0.073	0.073	0.000	0.000	0.000	0.000
93	A	93	ALA	0	-0.008	-0.006	15.572	-0.001	-0.001	0.000	0.000	0.000	0.000
94	A	94	CYS	0	-0.031	-0.019	13.567	-0.029	-0.029	0.000	0.000	0.000	0.000
95	A	95	ARG	1	0.864	0.916	15.633	0.060	0.060	0.000	0.000	0.000	0.000
96	A	96	VAL	0	-0.024	-0.015	11.263	-0.003	-0.003	0.000	0.000	0.000	0.000
97	A	97	THR	0	0.012	0.009	14.704	-0.006	-0.006	0.000	0.000	0.000	0.000
98	A	98	ILE	0	-0.038	-0.027	10.237	0.027	0.027	0.000	0.000	0.000	0.000
99	A	99	ALA	0	0.020	0.017	13.116	-0.057	-0.057	0.000	0.000	0.000	0.000
100	A	100	HIS	0	-0.005	-0.044	13.137	0.083	0.083	0.000	0.000	0.000	0.000
101	A	101	PRO	0	0.010	0.020	13.297	-0.062	-0.062	0.000	0.000	0.000	0.000
102	A	102	HIS	0	0.010	-0.003	16.212	0.018	0.018	0.000	0.000	0.000	0.000
103	A	103	GLY	0	-0.017	-0.011	19.388	-0.017	-0.017	0.000	0.000	0.000	0.000
104	A	104	ASN	0	-0.053	-0.027	13.751	-0.040	-0.040	0.000	0.000	0.000	0.000
105	A	105	PHE	0	0.024	0.012	16.861	-0.015	-0.015	0.000	0.000	0.000	0.000
106	A	106	GLY	0	-0.029	-0.005	20.896	-0.024	-0.024	0.000	0.000	0.000	0.000
107	A	107	ALA	0	0.023	0.008	23.783	0.005	0.005	0.000	0.000	0.000	0.000
108	A	108	LYS	1	0.858	0.932	24.699	-0.164	-0.164	0.000	0.000	0.000	0.000
109	A	109	ILE	0	0.060	0.021	24.873	0.010	0.010	0.000	0.000	0.000	0.000
110	A	110	PRO	0	0.025	0.007	24.568	0.007	0.007	0.000	0.000	0.000	0.000
111	A	111	ASN	0	-0.019	-0.016	21.807	-0.006	-0.006	0.000	0.000	0.000	0.000
112	A	112	LEU	0	0.049	0.055	20.130	0.017	0.017	0.000	0.000	0.000	0.000
113	A	113	LEU	0	0.038	0.005	19.622	0.018	0.018	0.000	0.000	0.000	0.000
114	A	114	SER	0	-0.052	-0.043	19.337	0.011	0.011	0.000	0.000	0.000	0.000
115	A	115	ALA	0	0.008	0.022	15.826	0.018	0.018	0.000	0.000	0.000	0.000
116	A	116	VAL	0	-0.031	-0.034	15.009	0.030	0.030	0.000	0.000	0.000	0.000
117	A	117	CYS	0	-0.063	-0.041	16.383	-0.023	-0.023	0.000	0.000	0.000	0.000
118	A	118	GLY	0	0.043	0.046	16.114	-0.029	-0.029	0.000	0.000	0.000	0.000
119	A	119	GLU	-1	-0.914	-0.975	13.309	0.168	0.168	0.000	0.000	0.000	0.000
120	A	120	GLY	0	0.009	0.001	10.578	-0.035	-0.035	0.000	0.000	0.000	0.000
121	A	121	VAL	0	-0.018	-0.011	10.231	-0.037	-0.037	0.000	0.000	0.000	0.000
122	A	122	PHE	0	-0.038	-0.024	12.270	-0.063	-0.063	0.000	0.000	0.000	0.000
123	A	123	PHE	0	-0.031	-0.009	12.405	-0.035	-0.035	0.000	0.000	0.000	0.000
124	A	124	SER	0	0.035	0.037	7.109	-0.125	-0.125	0.000	0.000	0.000	0.000
125	A	125	PRO	0	0.018	0.001	5.531	0.090	0.090	0.000	0.000	0.000	0.000
126	A	126	GLY	0	-0.003	-0.007	7.414	-0.234	-0.234	0.000	0.000	0.000	0.000
127	A	127	ILE	0	-0.038	-0.020	7.518	0.028	0.028	0.000	0.000	0.000	0.000
128	A	128	PRO	0	-0.011	0.003	11.279	0.073	0.073	0.000	0.000	0.000	0.000
129	A	129	LEU	0	-0.045	-0.018	14.860	0.046	0.046	0.000	0.000	0.000	0.000
130	A	130	ILE	0	0.025	0.001	12.420	-0.022	-0.022	0.000	0.000	0.000	0.000
131	A	131	ARG	1	0.771	0.869	16.114	0.006	0.006	0.000	0.000	0.000	0.000
132	A	132	LEU	0	-0.023	0.010	17.577	0.003	0.003	0.000	0.000	0.000	0.000
133	A	133	GLN	0	0.018	-0.022	19.138	-0.004	-0.004	0.000	0.000	0.000	0.000
134	A	134	ASP	-1	-0.842	-0.924	20.895	0.060	0.060	0.000	0.000	0.000	0.000
135	A	135	ILE	0	-0.023	0.002	20.503	0.019	0.019	0.000	0.000	0.000	0.000
136	A	136	ARG	1	0.770	0.851	20.318	-0.109	-0.109	0.000	0.000	0.000	0.000
137	A	137	PHE	0	-0.006	-0.019	22.258	0.019	0.019	0.000	0.000	0.000	0.000
138	A	138	PRO	0	0.055	0.046	22.696	-0.012	-0.012	0.000	0.000	0.000	0.000
139	A	139	GLU	-1	-0.837	-0.934	25.525	0.068	0.068	0.000	0.000	0.000	0.000
140	A	140	PRO	0	-0.013	0.003	25.897	-0.001	-0.001	0.000	0.000	0.000	0.000
141	A	141	TYR	0	-0.040	-0.023	23.491	-0.001	-0.001	0.000	0.000	0.000	0.000
142	A	142	LEU	0	0.017	-0.007	26.726	-0.002	-0.002	0.000	0.000	0.000	0.000
143	A	143	ALA	0	-0.035	-0.020	29.384	-0.005	-0.005	0.000	0.000	0.000	0.000
144	A	144	ALA	0	-0.046	-0.001	29.339	-0.004	-0.004	0.000	0.000	0.000	0.000
145	A	145	PHE	0	-0.079	-0.058	26.567	-0.001	-0.001	0.000	0.000	0.000	0.000
146	A	146	ASP	-1	-0.844	-0.917	32.466	0.061	0.061	0.000	0.000	0.000	0.000
147	A	147	GLY	0	0.042	0.026	34.622	-0.003	-0.003	0.000	0.000	0.000	0.000
148	A	148	PRO	0	-0.028	-0.003	35.464	-0.002	-0.002	0.000	0.000	0.000	0.000
149	A	149	ARG	1	0.855	0.928	38.731	-0.040	-0.040	0.000	0.000	0.000	0.000
150	A	150	PHE	0	-0.038	-0.024	41.941	-0.002	-0.002	0.000	0.000	0.000	0.000
151	A	151	GLY	0	0.041	0.021	41.358	0.000	0.000	0.000	0.000	0.000	0.000
152	A	152	ILE	0	-0.017	-0.006	40.879	-0.002	-0.002	0.000	0.000	0.000	0.000
153	A	153	ALA	0	0.003	-0.001	44.213	-0.001	-0.001	0.000	0.000	0.000	0.000
154	A	154	GLY	0	0.044	0.030	45.586	-0.001	-0.001	0.000	0.000	0.000	0.000
155	A	155	VAL	0	-0.015	-0.018	45.091	-0.001	-0.001	0.000	0.000	0.000	0.000
156	A	156	ARG	1	0.786	0.850	47.445	-0.020	-0.020	0.000	0.000	0.000	0.000
157	A	157	GLU	-1	-0.952	-0.964	50.004	0.022	0.022	0.000	0.000	0.000	0.000
158	A	158	ARG	1	0.863	0.938	49.791	-0.028	-0.028	0.000	0.000	0.000	0.000
159	A	159	LEU	0	-0.007	-0.015	50.585	-0.001	-0.001	0.000	0.000	0.000	0.000
160	A	160	GLN	0	0.000	0.003	54.059	-0.001	-0.001	0.000	0.000	0.000	0.000
161	A	161	ALA	0	-0.069	-0.012	52.153	-0.001	-0.001	0.000	0.000	0.000	0.000
162	A	162	PHE	0	0.031	0.004	52.007	0.001	0.001	0.000	0.000	0.000	0.000
163	A	163	ASP	-1	-0.900	-0.942	51.694	0.013	0.013	0.000	0.000	0.000	0.000
164	A	164	ARG	1	0.794	0.865	51.719	-0.016	-0.016	0.000	0.000	0.000	0.000
165	A	165	PRO	0	-0.003	0.030	48.393	0.001	0.001	0.000	0.000	0.000	0.000
166	A	166	ILE	0	-0.036	-0.013	47.865	0.000	0.000	0.000	0.000	0.000	0.000
167	A	167	PHE	0	0.010	-0.018	49.054	0.000	0.000	0.000	0.000	0.000	0.000
168	A	168	PHE	0	0.006	-0.011	45.854	0.001	0.001	0.000	0.000	0.000	0.000
169	A	169	GLY	0	0.038	0.013	50.058	-0.001	-0.001	0.000	0.000	0.000	0.000
170	A	170	VAL	0	-0.081	-0.029	47.097	0.001	0.001	0.000	0.000	0.000	0.000
171	A	171	ILE	0	0.030	0.020	50.353	-0.001	-0.001	0.000	0.000	0.000	0.000
172	A	172	LYS	1	0.803	0.922	48.273	-0.013	-0.013	0.000	0.000	0.000	0.000
173	A	173	PRO	0	0.028	-0.006	54.056	-0.001	-0.001	0.000	0.000	0.000	0.000
174	A	174	ASN	0	-0.045	-0.043	49.547	0.000	0.000	0.000	0.000	0.000	0.000
175	A	175	ILE	0	0.014	-0.001	48.177	0.000	0.000	0.000	0.000	0.000	0.000
176	A	176	GLY	0	-0.023	-0.001	52.125	-0.001	-0.001	0.000	0.000	0.000	0.000
177	A	177	LEU	0	-0.061	-0.017	55.517	-0.001	-0.001	0.000	0.000	0.000	0.000
178	A	178	PRO	0	0.049	0.027	56.855	0.001	0.001	0.000	0.000	0.000	0.000
179	A	179	PRO	0	0.085	0.013	57.949	0.000	0.000	0.000	0.000	0.000	0.000
180	A	180	GLN	0	-0.006	-0.001	59.200	0.000	0.000	0.000	0.000	0.000	0.000
181	A	181	PRO	0	-0.018	-0.005	61.018	0.000	0.000	0.000	0.000	0.000	0.000
182	A	182	PHE	0	0.015	-0.001	52.888	0.000	0.000	0.000	0.000	0.000	0.000
183	A	183	ALA	0	0.058	0.018	58.912	0.000	0.000	0.000	0.000	0.000	0.000
184	A	184	GLU	-1	-0.944	-0.958	60.425	0.011	0.011	0.000	0.000	0.000	0.000
185	A	185	LEU	0	-0.005	0.000	58.158	0.000	0.000	0.000	0.000	0.000	0.000
186	A	186	GLY	0	0.017	0.002	57.472	0.000	0.000	0.000	0.000	0.000	0.000
187	A	187	TYR	0	-0.018	-0.048	58.322	0.000	0.000	0.000	0.000	0.000	0.000
188	A	188	GLN	0	-0.029	-0.004	61.573	-0.001	-0.001	0.000	0.000	0.000	0.000
189	A	189	SER	0	-0.038	-0.019	57.215	0.000	0.000	0.000	0.000	0.000	0.000
190	A	190	TRP	0	0.024	-0.008	55.201	0.000	0.000	0.000	0.000	0.000	0.000
191	A	191	THR	0	-0.029	-0.017	59.334	0.000	0.000	0.000	0.000	0.000	0.000
192	A	192	GLY	0	-0.015	-0.003	61.425	0.000	0.000	0.000	0.000	0.000	0.000
193	A	193	GLY	0	-0.002	-0.003	59.560	-0.001	-0.001	0.000	0.000	0.000	0.000
194	A	194	LEU	0	-0.041	-0.005	53.739	0.000	0.000	0.000	0.000	0.000	0.000
195	A	195	ASP	-1	-0.748	-0.825	52.542	0.015	0.015	0.000	0.000	0.000	0.000
196	A	196	ILE	0	-0.009	-0.011	48.712	0.001	0.001	0.000	0.000	0.000	0.000
197	A	197	ALA	0	0.005	0.022	52.033	-0.001	-0.001	0.000	0.000	0.000	0.000
198	A	198	LYS	1	0.849	0.919	44.811	-0.020	-0.020	0.000	0.000	0.000	0.000
199	A	199	ASP	-1	-0.719	-0.819	48.370	0.020	0.020	0.000	0.000	0.000	0.000
200	A	200	ASP	-1	-0.782	-0.908	46.231	0.017	0.017	0.000	0.000	0.000	0.000
201	A	201	GLU	-1	-0.832	-0.923	41.244	0.021	0.021	0.000	0.000	0.000	0.000
202	A	202	MET	0	-0.066	-0.030	43.002	0.002	0.002	0.000	0.000	0.000	0.000
203	A	203	LEU	0	-0.022	0.002	44.940	-0.001	-0.001	0.000	0.000	0.000	0.000
204	A	204	ALA	0	0.050	0.022	45.651	0.000	0.000	0.000	0.000	0.000	0.000
205	A	205	ASP	-1	-0.803	-0.876	47.810	0.024	0.024	0.000	0.000	0.000	0.000
206	A	206	VAL	0	0.006	0.000	49.054	0.001	0.001	0.000	0.000	0.000	0.000
207	A	207	ASP	-1	-0.891	-0.950	51.600	0.020	0.020	0.000	0.000	0.000	0.000
208	A	208	TRP	0	0.016	-0.005	50.677	-0.001	-0.001	0.000	0.000	0.000	0.000
209	A	209	CYS	0	-0.101	-0.052	53.952	-0.001	-0.001	0.000	0.000	0.000	0.000
210	A	210	PRO	0	0.068	0.066	53.699	0.001	0.001	0.000	0.000	0.000	0.000
211	A	211	LEU	0	0.015	-0.013	49.334	-0.001	-0.001	0.000	0.000	0.000	0.000
212	A	212	ALA	0	-0.013	-0.020	53.155	0.000	0.000	0.000	0.000	0.000	0.000
213	A	213	GLU	-1	-0.916	-0.958	55.952	0.017	0.017	0.000	0.000	0.000	0.000
214	A	214	ARG	1	0.816	0.881	49.881	-0.022	-0.022	0.000	0.000	0.000	0.000
215	A	215	ALA	0	0.010	0.009	53.933	-0.001	-0.001	0.000	0.000	0.000	0.000
216	A	216	ALA	0	0.033	0.042	55.912	0.000	0.000	0.000	0.000	0.000	0.000
217	A	217	LEU	0	-0.024	-0.011	59.463	-0.001	-0.001	0.000	0.000	0.000	0.000
218	A	218	LEU	0	-0.043	-0.032	54.994	-0.001	-0.001	0.000	0.000	0.000	0.000
219	A	219	GLY	0	0.042	0.029	57.914	0.000	0.000	0.000	0.000	0.000	0.000
220	A	220	ASP	-1	-0.878	-0.933	58.663	0.016	0.016	0.000	0.000	0.000	0.000
221	A	221	ALA	0	-0.044	-0.013	60.598	0.000	0.000	0.000	0.000	0.000	0.000
222	A	222	CYS	0	-0.052	-0.008	57.468	0.000	0.000	0.000	0.000	0.000	0.000
223	A	223	ARG	1	0.875	0.917	59.419	-0.018	-0.018	0.000	0.000	0.000	0.000
224	A	224	ARG	1	0.845	0.926	62.157	-0.012	-0.012	0.000	0.000	0.000	0.000
225	A	225	ALA	0	0.063	0.027	61.538	0.000	0.000	0.000	0.000	0.000	0.000
226	A	226	SER	0	-0.054	-0.015	60.400	0.000	0.000	0.000	0.000	0.000	0.000
227	A	227	ALA	0	-0.020	-0.006	62.248	0.000	0.000	0.000	0.000	0.000	0.000
228	A	228	GLU	-1	-0.845	-0.895	65.755	0.011	0.011	0.000	0.000	0.000	0.000
229	A	229	THR	0	-0.058	-0.045	62.965	0.000	0.000	0.000	0.000	0.000	0.000
230	A	230	GLY	0	-0.011	0.007	64.984	0.000	0.000	0.000	0.000	0.000	0.000
231	A	231	VAL	0	-0.039	-0.012	58.693	0.000	0.000	0.000	0.000	0.000	0.000
232	A	232	PRO	0	-0.012	0.005	56.659	0.000	0.000	0.000	0.000	0.000	0.000
233	A	233	LYS	1	0.855	0.947	56.544	-0.014	-0.014	0.000	0.000	0.000	0.000
234	A	234	ILE	0	0.009	-0.014	50.772	0.001	0.001	0.000	0.000	0.000	0.000
235	A	235	TYR	0	0.010	-0.017	52.284	0.000	0.000	0.000	0.000	0.000	0.000
236	A	236	LEU	0	-0.047	-0.020	45.712	0.001	0.001	0.000	0.000	0.000	0.000
237	A	237	ALA	0	0.045	0.024	49.402	-0.001	-0.001	0.000	0.000	0.000	0.000
238	A	238	ASN	0	-0.062	-0.040	44.004	0.004	0.004	0.000	0.000	0.000	0.000
239	A	239	ILE	0	0.001	-0.002	43.844	-0.001	-0.001	0.000	0.000	0.000	0.000
240	A	240	THR	0	-0.053	-0.048	40.002	0.003	0.003	0.000	0.000	0.000	0.000
241	A	241	ASP	-1	-0.812	-0.887	41.600	0.031	0.031	0.000	0.000	0.000	0.000
242	A	242	GLU	-1	-0.898	-0.943	39.314	0.047	0.047	0.000	0.000	0.000	0.000
243	A	243	VAL	0	-0.017	-0.033	36.127	0.000	0.000	0.000	0.000	0.000	0.000
244	A	244	ASP	-1	-0.937	-0.968	39.579	0.044	0.044	0.000	0.000	0.000	0.000
245	A	245	ARG	1	0.781	0.863	42.215	-0.033	-0.033	0.000	0.000	0.000	0.000
246	A	246	LEU	0	-0.039	-0.011	39.157	-0.002	-0.002	0.000	0.000	0.000	0.000
247	A	247	THR	0	-0.024	-0.027	43.606	-0.001	-0.001	0.000	0.000	0.000	0.000
248	A	248	GLU	-1	-0.856	-0.915	45.375	0.030	0.030	0.000	0.000	0.000	0.000
249	A	249	LEU	0	0.014	0.000	46.186	-0.002	-0.002	0.000	0.000	0.000	0.000
250	A	250	HIS	0	-0.022	-0.017	45.931	-0.001	-0.001	0.000	0.000	0.000	0.000
251	A	251	ASP	-1	-0.819	-0.884	47.898	0.032	0.032	0.000	0.000	0.000	0.000
252	A	252	VAL	0	0.000	0.007	51.086	-0.002	-0.002	0.000	0.000	0.000	0.000
253	A	253	ALA	0	0.051	0.028	50.189	-0.002	-0.002	0.000	0.000	0.000	0.000
254	A	254	VAL	0	-0.020	-0.014	49.916	-0.001	-0.001	0.000	0.000	0.000	0.000
255	A	255	ALA	0	-0.046	-0.017	52.750	-0.001	-0.001	0.000	0.000	0.000	0.000
256	A	256	ASN	0	-0.042	-0.036	55.390	-0.002	-0.002	0.000	0.000	0.000	0.000
257	A	257	GLY	0	-0.044	-0.020	56.014	-0.001	-0.001	0.000	0.000	0.000	0.000
258	A	258	ALA	0	-0.031	-0.002	51.312	-0.001	-0.001	0.000	0.000	0.000	0.000
259	A	259	GLY	0	-0.011	-0.007	52.187	0.001	0.001	0.000	0.000	0.000	0.000
260	A	260	ALA	0	-0.034	-0.040	47.004	0.001	0.001	0.000	0.000	0.000	0.000
261	A	261	LEU	0	0.023	0.026	45.017	-0.001	-0.001	0.000	0.000	0.000	0.000
262	A	262	LEU	0	-0.032	-0.026	42.127	0.001	0.001	0.000	0.000	0.000	0.000
263	A	263	ILE	0	0.040	0.015	38.707	0.000	0.000	0.000	0.000	0.000	0.000
264	A	264	ASN	0	0.007	-0.016	37.838	-0.001	-0.001	0.000	0.000	0.000	0.000
265	A	265	ALA	0	0.004	-0.005	33.798	0.002	0.002	0.000	0.000	0.000	0.000
266	A	266	MET	0	-0.025	-0.014	27.932	0.005	0.005	0.000	0.000	0.000	0.000
267	A	267	PRO	0	-0.020	-0.015	32.301	0.003	0.003	0.000	0.000	0.000	0.000
268	A	268	VAL	0	0.039	0.039	34.588	0.001	0.001	0.000	0.000	0.000	0.000
269	A	269	GLY	0	0.030	0.038	31.531	0.004	0.004	0.000	0.000	0.000	0.000
270	A	270	LEU	0	0.037	-0.014	28.454	-0.001	-0.001	0.000	0.000	0.000	0.000
271	A	271	SER	0	-0.019	-0.019	29.969	0.002	0.002	0.000	0.000	0.000	0.000
272	A	272	ALA	0	0.033	0.028	31.722	-0.001	-0.001	0.000	0.000	0.000	0.000
273	A	273	VAL	0	0.018	0.010	34.689	-0.002	-0.002	0.000	0.000	0.000	0.000
274	A	274	ARG	1	0.855	0.948	30.807	-0.084	-0.084	0.000	0.000	0.000	0.000
275	A	275	MET	0	-0.060	-0.024	35.174	0.000	0.000	0.000	0.000	0.000	0.000
276	A	276	LEU	0	0.066	0.036	37.419	-0.002	-0.002	0.000	0.000	0.000	0.000
277	A	277	ARG	1	0.878	0.947	37.718	-0.055	-0.055	0.000	0.000	0.000	0.000
278	A	278	LYS	1	0.882	0.936	34.884	-0.071	-0.071	0.000	0.000	0.000	0.000
279	A	279	HIS	0	-0.040	-0.020	40.858	0.000	0.000	0.000	0.000	0.000	0.000
280	A	280	ALA	0	-0.021	0.005	43.321	-0.002	-0.002	0.000	0.000	0.000	0.000
281	A	281	THR	0	-0.017	-0.021	45.105	0.000	0.000	0.000	0.000	0.000	0.000
282	A	282	VAL	0	-0.050	-0.010	47.178	-0.001	-0.001	0.000	0.000	0.000	0.000
283	A	283	PRO	0	-0.005	-0.013	44.694	0.002	0.002	0.000	0.000	0.000	0.000
284	A	284	LEU	0	-0.003	0.012	39.970	-0.001	-0.001	0.000	0.000	0.000	0.000
285	A	285	ILE	0	-0.008	-0.014	41.177	0.000	0.000	0.000	0.000	0.000	0.000
286	A	286	ALA	0	0.006	0.018	36.566	0.000	0.000	0.000	0.000	0.000	0.000
287	A	287	HIS	0	0.071	0.030	38.692	-0.003	-0.003	0.000	0.000	0.000	0.000
288	A	288	PHE	0	-0.031	-0.029	35.262	0.002	0.002	0.000	0.000	0.000	0.000
289	A	289	PRO	0	-0.014	0.004	35.037	-0.001	-0.001	0.000	0.000	0.000	0.000
290	A	290	PHE	0	0.027	-0.009	28.350	0.003	0.003	0.000	0.000	0.000	0.000
291	A	291	ILE	0	0.048	0.029	29.440	-0.001	-0.001	0.000	0.000	0.000	0.000
292	A	292	ALA	0	-0.016	0.008	29.258	-0.001	-0.001	0.000	0.000	0.000	0.000
293	A	293	ALA	0	-0.036	-0.015	29.319	-0.004	-0.004	0.000	0.000	0.000	0.000
294	A	294	PHE	0	0.037	0.012	24.357	-0.003	-0.003	0.000	0.000	0.000	0.000
295	A	295	SER	0	0.016	-0.008	24.806	-0.001	-0.001	0.000	0.000	0.000	0.000
296	A	296	ARG	1	0.898	0.970	27.057	-0.006	-0.006	0.000	0.000	0.000	0.000
297	A	297	LEU	0	-0.011	-0.010	25.016	-0.003	-0.003	0.000	0.000	0.000	0.000
298	A	298	ALA	0	0.043	0.012	25.055	0.003	0.003	0.000	0.000	0.000	0.000
299	A	299	ASN	0	-0.010	-0.012	21.385	0.012	0.012	0.000	0.000	0.000	0.000
300	A	300	TYR	0	-0.021	0.000	17.588	-0.003	-0.003	0.000	0.000	0.000	0.000
301	A	301	GLY	0	0.030	0.036	19.790	0.005	0.005	0.000	0.000	0.000	0.000
302	A	302	ILE	0	-0.027	-0.023	20.278	0.009	0.009	0.000	0.000	0.000	0.000
303	A	303	HIS	0	0.048	0.041	22.599	-0.003	-0.003	0.000	0.000	0.000	0.000
304	A	304	SER	0	0.048	-0.002	25.114	0.007	0.007	0.000	0.000	0.000	0.000
305	A	305	ARG	1	0.834	0.888	25.230	-0.033	-0.033	0.000	0.000	0.000	0.000
306	A	306	VAL	0	0.017	0.016	22.728	0.004	0.004	0.000	0.000	0.000	0.000
307	A	307	MET	0	-0.011	-0.009	24.866	0.005	0.005	0.000	0.000	0.000	0.000
308	A	308	THR	0	0.020	0.011	28.259	0.001	0.001	0.000	0.000	0.000	0.000
309	A	309	ARG	1	0.784	0.881	26.168	-0.062	-0.062	0.000	0.000	0.000	0.000
310	A	310	LEU	0	0.037	0.018	24.511	0.001	0.001	0.000	0.000	0.000	0.000
311	A	311	GLN	0	-0.004	-0.006	28.775	-0.001	-0.001	0.000	0.000	0.000	0.000
312	A	312	ARG	1	0.773	0.869	32.330	-0.050	-0.050	0.000	0.000	0.000	0.000
313	A	313	LEU	0	-0.018	-0.012	28.407	-0.002	-0.002	0.000	0.000	0.000	0.000
314	A	314	ALA	0	-0.052	-0.034	31.468	0.001	0.001	0.000	0.000	0.000	0.000
315	A	315	GLY	0	-0.018	-0.021	32.758	0.000	0.000	0.000	0.000	0.000	0.000
316	A	316	PHE	0	-0.038	-0.005	34.828	-0.003	-0.003	0.000	0.000	0.000	0.000
317	A	317	ASP	-1	-0.734	-0.868	37.944	0.039	0.039	0.000	0.000	0.000	0.000
318	A	318	VAL	0	-0.026	-0.010	40.464	-0.002	-0.002	0.000	0.000	0.000	0.000
319	A	319	VAL	0	0.015	0.007	34.881	0.002	0.002	0.000	0.000	0.000	0.000
320	A	320	ILE	0	-0.022	-0.005	38.262	-0.002	-0.002	0.000	0.000	0.000	0.000
321	A	321	MET	0	-0.037	-0.002	35.598	0.001	0.001	0.000	0.000	0.000	0.000
322	A	322	PRO	0	0.025	0.006	34.651	-0.002	-0.002	0.000	0.000	0.000	0.000
323	A	323	GLY	0	0.051	0.017	37.324	0.001	0.001	0.000	0.000	0.000	0.000
324	A	324	PHE	0	0.014	0.015	38.974	-0.001	-0.001	0.000	0.000	0.000	0.000
325	A	325	GLY	0	0.041	0.019	41.303	0.001	0.001	0.000	0.000	0.000	0.000
326	A	326	PRO	0	0.029	0.003	41.141	0.000	0.000	0.000	0.000	0.000	0.000
327	A	327	ARG	1	0.942	0.958	40.774	-0.005	-0.005	0.000	0.000	0.000	0.000
328	A	328	MET	0	0.006	0.019	38.867	0.002	0.002	0.000	0.000	0.000	0.000
329	A	329	MET	0	-0.093	-0.032	36.121	0.001	0.001	0.000	0.000	0.000	0.000
330	A	330	THR	0	0.024	0.009	32.709	0.000	0.000	0.000	0.000	0.000	0.000
331	A	331	PRO	0	0.009	0.010	30.932	0.000	0.000	0.000	0.000	0.000	0.000
332	A	332	GLU	-1	-0.779	-0.880	34.119	0.001	0.001	0.000	0.000	0.000	0.000
333	A	333	HIS	0	0.038	0.001	29.365	0.000	0.000	0.000	0.000	0.000	0.000
334	A	334	GLU	-1	-0.778	-0.870	27.770	0.010	0.010	0.000	0.000	0.000	0.000
335	A	335	VAL	0	0.007	0.005	31.868	0.005	0.005	0.000	0.000	0.000	0.000
336	A	336	LEU	0	0.000	-0.007	34.981	0.003	0.003	0.000	0.000	0.000	0.000
337	A	337	ASP	-1	-0.809	-0.886	29.413	0.021	0.021	0.000	0.000	0.000	0.000
338	A	338	CYS	0	-0.060	-0.012	31.574	0.005	0.005	0.000	0.000	0.000	0.000
339	A	339	ILE	0	0.033	0.005	33.208	0.003	0.003	0.000	0.000	0.000	0.000
340	A	340	ARG	1	0.916	0.956	33.163	-0.024	-0.024	0.000	0.000	0.000	0.000
341	A	341	ALA	0	0.021	0.030	30.834	0.002	0.002	0.000	0.000	0.000	0.000
342	A	342	CYS	0	-0.093	-0.035	32.393	0.004	0.004	0.000	0.000	0.000	0.000
343	A	343	LEU	0	0.000	-0.001	35.501	0.001	0.001	0.000	0.000	0.000	0.000
344	A	344	GLU	-1	-0.869	-0.922	31.108	0.042	0.042	0.000	0.000	0.000	0.000
345	A	345	PRO	0	0.016	0.012	34.660	0.003	0.003	0.000	0.000	0.000	0.000
346	A	346	MET	0	-0.008	-0.007	30.085	0.004	0.004	0.000	0.000	0.000	0.000
347	A	347	GLY	0	0.133	0.076	32.352	0.003	0.003	0.000	0.000	0.000	0.000
348	A	348	PRO	0	-0.083	-0.043	32.575	-0.005	-0.005	0.000	0.000	0.000	0.000
349	A	349	ILE	0	-0.042	-0.001	31.933	-0.003	-0.003	0.000	0.000	0.000	0.000
350	A	350	LYS	1	0.917	0.945	35.243	-0.044	-0.044	0.000	0.000	0.000	0.000
351	A	351	PRO	0	0.022	0.030	36.955	0.002	0.002	0.000	0.000	0.000	0.000
352	A	352	CYS	0	-0.015	-0.007	36.739	-0.001	-0.001	0.000	0.000	0.000	0.000
353	A	353	LEU	0	0.027	-0.003	39.089	-0.001	-0.001	0.000	0.000	0.000	0.000
354	A	354	PRO	0	0.009	0.020	38.178	0.001	0.001	0.000	0.000	0.000	0.000
355	A	355	VAL	0	-0.016	-0.021	39.858	-0.002	-0.002	0.000	0.000	0.000	0.000
356	A	356	PRO	0	0.026	0.010	40.098	0.000	0.000	0.000	0.000	0.000	0.000
357	A	357	GLY	0	0.013	0.022	40.499	-0.001	-0.001	0.000	0.000	0.000	0.000
358	A	358	GLY	0	0.032	-0.003	42.260	-0.001	-0.001	0.000	0.000	0.000	0.000
359	A	359	SER	0	-0.119	-0.069	43.619	0.001	0.001	0.000	0.000	0.000	0.000
360	A	360	ASP	-1	-0.758	-0.835	46.412	0.007	0.007	0.000	0.000	0.000	0.000
361	A	361	SER	0	-0.035	-0.037	48.935	0.000	0.000	0.000	0.000	0.000	0.000
362	A	362	ALA	0	0.059	0.017	52.309	0.000	0.000	0.000	0.000	0.000	0.000
363	A	363	ALA	0	-0.021	-0.009	53.489	0.000	0.000	0.000	0.000	0.000	0.000
364	A	364	THR	0	-0.064	-0.066	48.309	-0.001	-0.001	0.000	0.000	0.000	0.000
365	A	365	LEU	0	0.015	0.023	49.025	0.000	0.000	0.000	0.000	0.000	0.000
366	A	366	GLU	-1	-0.762	-0.881	49.609	0.001	0.001	0.000	0.000	0.000	0.000
367	A	367	ASN	0	-0.019	-0.015	44.873	-0.001	-0.001	0.000	0.000	0.000	0.000
368	A	368	VAL	0	0.021	0.013	43.954	0.000	0.000	0.000	0.000	0.000	0.000
369	A	369	TYR	0	0.045	0.023	45.044	0.001	0.001	0.000	0.000	0.000	0.000
370	A	370	ARG	1	0.822	0.893	46.616	-0.001	-0.001	0.000	0.000	0.000	0.000
371	A	371	LYS	1	0.747	0.852	41.917	0.001	0.001	0.000	0.000	0.000	0.000
372	A	372	VAL	0	-0.047	-0.010	41.575	0.001	0.001	0.000	0.000	0.000	0.000
373	A	373	GLY	0	-0.017	0.005	42.075	0.001	0.001	0.000	0.000	0.000	0.000
374	A	374	SER	0	-0.018	-0.016	43.601	0.000	0.000	0.000	0.000	0.000	0.000
375	A	375	ALA	0	0.060	0.009	46.119	0.000	0.000	0.000	0.000	0.000	0.000
376	A	376	ASP	-1	-0.858	-0.906	43.578	0.021	0.021	0.000	0.000	0.000	0.000
377	A	377	PHE	0	-0.026	-0.019	43.135	0.001	0.001	0.000	0.000	0.000	0.000
378	A	378	GLY	0	0.012	0.000	43.907	0.000	0.000	0.000	0.000	0.000	0.000
379	A	379	PHE	0	0.011	-0.005	45.376	-0.001	-0.001	0.000	0.000	0.000	0.000
380	A	380	VAL	0	0.032	0.000	44.633	0.001	0.001	0.000	0.000	0.000	0.000
381	A	381	PRO	0	0.007	0.035	47.445	0.000	0.000	0.000	0.000	0.000	0.000
382	A	382	GLY	0	0.043	0.025	50.060	0.001	0.001	0.000	0.000	0.000	0.000
383	A	383	ARG	1	0.956	0.955	50.872	-0.005	-0.005	0.000	0.000	0.000	0.000
384	A	384	GLY	0	-0.016	0.001	52.373	0.000	0.000	0.000	0.000	0.000	0.000
385	A	385	VAL	0	0.029	0.014	54.177	0.000	0.000	0.000	0.000	0.000	0.000
386	A	386	PHE	0	0.042	0.000	53.649	-0.001	-0.001	0.000	0.000	0.000	0.000
387	A	387	GLY	0	-0.080	-0.036	56.123	0.000	0.000	0.000	0.000	0.000	0.000
388	A	388	HIS	0	-0.025	0.005	57.262	-0.001	-0.001	0.000	0.000	0.000	0.000
389	A	389	PRO	0	0.013	0.002	59.684	0.000	0.000	0.000	0.000	0.000	0.000
390	A	390	MET	0	-0.039	-0.008	63.062	0.000	0.000	0.000	0.000	0.000	0.000
391	A	391	GLY	0	0.034	0.034	62.881	0.000	0.000	0.000	0.000	0.000	0.000
392	A	392	PRO	0	0.015	-0.006	59.227	0.000	0.000	0.000	0.000	0.000	0.000
393	A	393	ALA	0	0.022	0.017	60.171	0.000	0.000	0.000	0.000	0.000	0.000
394	A	394	ALA	0	0.068	0.030	61.992	0.000	0.000	0.000	0.000	0.000	0.000
395	A	395	GLY	0	0.021	0.002	58.894	0.000	0.000	0.000	0.000	0.000	0.000
396	A	396	ALA	0	-0.012	0.014	57.293	0.000	0.000	0.000	0.000	0.000	0.000
397	A	397	THR	0	0.000	-0.001	58.334	0.000	0.000	0.000	0.000	0.000	0.000
398	A	398	SER	0	-0.065	-0.038	58.491	0.000	0.000	0.000	0.000	0.000	0.000
399	A	399	ILE	0	-0.026	-0.012	53.366	0.000	0.000	0.000	0.000	0.000	0.000
400	A	400	ARG	1	0.861	0.943	56.411	-0.012	-0.012	0.000	0.000	0.000	0.000
401	A	401	GLN	0	0.058	0.016	58.299	0.000	0.000	0.000	0.000	0.000	0.000
402	A	402	ALA	0	-0.016	-0.017	55.806	0.000	0.000	0.000	0.000	0.000	0.000
403	A	403	TRP	0	-0.010	-0.027	51.251	0.000	0.000	0.000	0.000	0.000	0.000
404	A	404	ASP	-1	-0.884	-0.950	56.118	0.008	0.008	0.000	0.000	0.000	0.000
405	A	405	ALA	0	-0.068	-0.018	58.427	0.000	0.000	0.000	0.000	0.000	0.000
406	A	406	ILE	0	0.025	0.006	52.567	0.000	0.000	0.000	0.000	0.000	0.000
407	A	407	ALA	0	-0.056	-0.015	55.900	0.000	0.000	0.000	0.000	0.000	0.000
408	A	408	ALA	0	-0.010	0.004	56.804	0.000	0.000	0.000	0.000	0.000	0.000
409	A	409	GLY	0	-0.046	-0.022	57.230	-0.001	-0.001	0.000	0.000	0.000	0.000
410	A	410	ILE	0	-0.068	-0.028	58.256	-0.001	-0.001	0.000	0.000	0.000	0.000
411	A	411	PRO	0	-0.011	0.002	57.826	0.000	0.000	0.000	0.000	0.000	0.000
412	A	412	VAL	0	0.069	0.014	55.718	0.000	0.000	0.000	0.000	0.000	0.000
413	A	413	PRO	0	-0.045	-0.039	57.997	0.000	0.000	0.000	0.000	0.000	0.000
414	A	414	ASP	-1	-0.892	-0.939	60.919	0.000	0.000	0.000	0.000	0.000	0.000
415	A	415	HIS	0	0.072	0.037	61.585	0.000	0.000	0.000	0.000	0.000	0.000
416	A	416	ALA	0	-0.011	-0.014	61.643	0.000	0.000	0.000	0.000	0.000	0.000
417	A	417	ALA	0	-0.046	-0.010	63.697	0.000	0.000	0.000	0.000	0.000	0.000
418	A	418	SER	0	-0.075	-0.042	66.802	0.000	0.000	0.000	0.000	0.000	0.000
419	A	419	HIS	0	-0.024	0.000	64.729	0.001	0.001	0.000	0.000	0.000	0.000
420	A	420	PRO	0	0.022	0.001	65.363	0.000	0.000	0.000	0.000	0.000	0.000
421	A	421	GLU	-1	-0.822	-0.915	63.103	0.005	0.005	0.000	0.000	0.000	0.000
422	A	422	LEU	0	0.044	0.024	58.721	0.000	0.000	0.000	0.000	0.000	0.000
423	A	423	ALA	0	0.004	0.011	60.998	0.000	0.000	0.000	0.000	0.000	0.000
424	A	424	ALA	0	-0.075	-0.044	62.698	0.000	0.000	0.000	0.000	0.000	0.000
425	A	425	ALA	0	0.008	0.009	57.979	0.000	0.000	0.000	0.000	0.000	0.000
426	A	426	LEU	0	0.001	0.011	57.180	0.000	0.000	0.000	0.000	0.000	0.000
427	A	427	ARG	1	0.913	0.962	58.678	-0.002	-0.002	0.000	0.000	0.000	0.000
428	A	428	ALA	0	-0.052	-0.017	59.247	0.000	0.000	0.000	0.000	0.000	0.000
429	A	429	PHE	0	-0.085	-0.038	54.106	0.000	0.000	0.000	0.000	0.000	0.000

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