FMO DATABASE

FMODB ID: KGM33

Calculation Name: 2YWB-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2YWB

Chain ID: A

ChEMBL ID:

UniProt ID: Q5SI28

Base Structure: X-ray

Registration Date: 2023-09-23

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

DOI:

IFIE MAP

IFIE Diagram

Modeling method

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

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	474
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-8734527.811959
FMO2-HF: Nuclear repulsion	8552454.069194
FMO2-HF: Total energy	-182073.742765
FMO2-MP2: Total energy	-182617.249814

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.
-36.821	-31.079	30.634	-13.515	-22.862	-0.026

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 : 0.004 / q_NPA : 0.046

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	LEU	0	-0.004	-0.004	2.353	-2.487	0.658	2.701	-1.689	-4.157	-0.010
4	A	4	VAL	0	-0.013	-0.017	3.434	0.909	0.841	0.065	0.249	-0.245	0.000
5	A	5	LEU	0	-0.003	-0.004	6.568	-0.036	-0.036	0.000	0.000	0.000	0.000
6	A	6	ASP	-1	-0.777	-0.888	9.216	-0.425	-0.425	0.000	0.000	0.000	0.000
7	A	7	PHE	0	0.013	0.012	11.862	0.011	0.011	0.000	0.000	0.000	0.000
8	A	8	GLY	0	0.044	0.020	15.135	0.068	0.068	0.000	0.000	0.000	0.000
9	A	9	SER	0	-0.080	-0.027	15.131	0.083	0.083	0.000	0.000	0.000	0.000
10	A	10	GLN	0	0.081	0.045	15.804	-0.018	-0.018	0.000	0.000	0.000	0.000
11	A	11	TYR	0	-0.012	-0.014	16.182	0.033	0.033	0.000	0.000	0.000	0.000
12	A	12	THR	0	0.019	-0.012	10.248	-0.011	-0.011	0.000	0.000	0.000	0.000
13	A	13	ARG	1	0.987	0.990	10.923	0.031	0.031	0.000	0.000	0.000	0.000
14	A	14	LEU	0	-0.053	-0.014	12.201	0.087	0.087	0.000	0.000	0.000	0.000
15	A	15	ILE	0	0.008	-0.003	9.481	0.060	0.060	0.000	0.000	0.000	0.000
16	A	16	ALA	0	0.027	0.019	7.990	0.001	0.001	0.000	0.000	0.000	0.000
17	A	17	ARG	1	0.792	0.894	8.888	0.047	0.047	0.000	0.000	0.000	0.000
18	A	18	ARG	1	0.773	0.851	11.557	0.165	0.165	0.000	0.000	0.000	0.000
19	A	19	LEU	0	0.010	0.010	6.384	0.018	0.018	0.000	0.000	0.000	0.000
20	A	20	ARG	1	0.808	0.900	6.661	-1.255	-1.255	0.000	0.000	0.000	0.000
21	A	21	GLU	-1	-0.831	-0.908	9.284	0.167	0.167	0.000	0.000	0.000	0.000
22	A	22	LEU	0	-0.044	-0.005	9.511	0.028	0.028	0.000	0.000	0.000	0.000
23	A	23	ARG	1	0.879	0.936	8.289	-0.745	-0.745	0.000	0.000	0.000	0.000
24	A	24	ALA	0	0.028	0.024	4.065	0.320	0.437	-0.001	-0.019	-0.097	0.000
25	A	25	PHE	0	0.021	-0.004	2.812	-1.986	-1.251	3.402	-1.036	-3.102	-0.004
26	A	26	SER	0	-0.052	-0.024	2.579	-3.324	-0.463	1.454	-2.186	-2.129	-0.021
27	A	27	LEU	0	0.014	0.016	2.249	-0.973	-0.556	2.511	-0.665	-2.263	-0.005
28	A	28	ILE	0	-0.008	-0.006	3.519	-0.613	-0.606	-0.003	0.090	-0.094	0.000
29	A	29	LEU	0	-0.006	0.001	5.832	0.055	0.055	0.000	0.000	0.000	0.000
30	A	30	PRO	0	0.042	0.022	7.917	0.028	0.028	0.000	0.000	0.000	0.000
31	A	31	GLY	0	0.004	-0.005	11.003	-0.140	-0.140	0.000	0.000	0.000	0.000
32	A	32	ASP	-1	-0.913	-0.966	12.583	-0.645	-0.645	0.000	0.000	0.000	0.000
33	A	33	ALA	0	-0.040	-0.010	10.401	0.052	0.052	0.000	0.000	0.000	0.000
34	A	34	PRO	0	0.003	-0.002	12.355	-0.045	-0.045	0.000	0.000	0.000	0.000
35	A	35	LEU	0	-0.010	-0.021	11.410	-0.154	-0.154	0.000	0.000	0.000	0.000
36	A	36	GLU	-1	-0.792	-0.880	10.613	-0.894	-0.894	0.000	0.000	0.000	0.000
37	A	37	GLU	-1	-0.818	-0.892	8.774	-1.186	-1.186	0.000	0.000	0.000	0.000
38	A	38	VAL	0	0.017	0.000	6.567	-0.276	-0.276	0.000	0.000	0.000	0.000
39	A	39	LEU	0	-0.024	-0.019	5.627	-0.754	-0.754	0.000	0.000	0.000	0.000
40	A	40	LYS	1	0.801	0.893	7.340	1.017	1.017	0.000	0.000	0.000	0.000
41	A	41	HIS	0	-0.033	-0.003	2.415	0.087	0.753	0.613	-0.256	-1.023	-0.001
42	A	42	ARG	1	0.875	0.944	2.552	-2.366	-1.045	0.968	-0.815	-1.473	-0.011
43	A	43	PRO	0	0.003	0.015	2.047	-2.980	-0.676	2.648	-2.286	-2.666	0.000
44	A	44	GLN	0	-0.016	-0.011	2.992	2.003	2.685	0.096	0.733	-1.512	-0.004
45	A	45	ALA	0	0.009	0.002	4.793	0.942	1.152	-0.001	-0.023	-0.186	0.000
46	A	46	LEU	0	0.013	0.005	5.297	-0.882	-0.882	0.000	0.000	0.000	0.000
47	A	47	ILE	0	-0.016	-0.013	7.404	0.368	0.368	0.000	0.000	0.000	0.000
48	A	48	LEU	0	0.003	0.027	9.542	-0.024	-0.024	0.000	0.000	0.000	0.000
49	A	49	SER	0	-0.007	-0.016	11.966	0.119	0.119	0.000	0.000	0.000	0.000
50	A	50	GLY	0	0.041	0.010	13.544	0.025	0.025	0.000	0.000	0.000	0.000
51	A	51	GLY	0	0.037	0.008	16.553	-0.034	-0.034	0.000	0.000	0.000	0.000
52	A	52	PRO	0	-0.047	-0.010	19.227	0.022	0.022	0.000	0.000	0.000	0.000
53	A	53	ARG	1	0.802	0.907	21.913	0.305	0.305	0.000	0.000	0.000	0.000
54	A	54	SER	0	0.018	-0.007	22.548	-0.019	-0.019	0.000	0.000	0.000	0.000
55	A	55	VAL	0	0.073	0.029	21.554	-0.006	-0.006	0.000	0.000	0.000	0.000
56	A	56	PHE	0	-0.066	-0.041	24.059	-0.002	-0.002	0.000	0.000	0.000	0.000
57	A	57	ASP	-1	-0.905	-0.952	25.374	-0.241	-0.241	0.000	0.000	0.000	0.000
58	A	58	PRO	0	-0.032	-0.028	25.444	-0.020	-0.020	0.000	0.000	0.000	0.000
59	A	59	ASP	-1	-0.824	-0.891	25.072	-0.268	-0.268	0.000	0.000	0.000	0.000
60	A	60	ALA	0	-0.039	-0.009	21.605	-0.010	-0.010	0.000	0.000	0.000	0.000
61	A	61	PRO	0	0.026	0.029	16.646	-0.006	-0.006	0.000	0.000	0.000	0.000
62	A	62	ARG	1	0.780	0.859	18.186	0.428	0.428	0.000	0.000	0.000	0.000
63	A	63	PRO	0	0.032	0.034	13.944	-0.028	-0.028	0.000	0.000	0.000	0.000
64	A	64	ASP	-1	-0.725	-0.839	13.957	-0.636	-0.636	0.000	0.000	0.000	0.000
65	A	65	PRO	0	0.033	0.006	15.345	-0.060	-0.060	0.000	0.000	0.000	0.000
66	A	66	ARG	1	0.710	0.797	15.667	0.665	0.665	0.000	0.000	0.000	0.000
67	A	67	LEU	0	0.006	0.014	9.426	-0.056	-0.056	0.000	0.000	0.000	0.000
68	A	68	PHE	0	-0.003	-0.005	12.796	-0.116	-0.116	0.000	0.000	0.000	0.000
69	A	69	SER	0	-0.046	-0.012	15.144	0.067	0.067	0.000	0.000	0.000	0.000
70	A	70	SER	0	-0.003	-0.012	11.454	-0.006	-0.006	0.000	0.000	0.000	0.000
71	A	71	GLY	0	-0.034	-0.012	12.511	-0.035	-0.035	0.000	0.000	0.000	0.000
72	A	72	LEU	0	-0.009	-0.011	7.240	0.070	0.070	0.000	0.000	0.000	0.000
73	A	73	PRO	0	-0.012	0.009	8.961	0.124	0.124	0.000	0.000	0.000	0.000
74	A	74	LEU	0	-0.006	0.005	10.134	-0.292	-0.292	0.000	0.000	0.000	0.000
75	A	75	LEU	0	0.001	0.006	11.562	0.177	0.177	0.000	0.000	0.000	0.000
76	A	76	GLY	0	0.013	0.010	12.686	-0.088	-0.088	0.000	0.000	0.000	0.000
77	A	77	ILE	0	-0.015	-0.023	13.549	0.086	0.086	0.000	0.000	0.000	0.000
78	A	78	CYS	0	-0.036	-0.028	16.757	0.016	0.016	0.000	0.000	0.000	0.000
79	A	79	TYR	0	0.006	0.004	17.228	0.013	0.013	0.000	0.000	0.000	0.000
80	A	80	GLY	0	0.072	0.038	15.757	-0.010	-0.010	0.000	0.000	0.000	0.000
81	A	81	MET	0	-0.073	-0.013	16.600	-0.025	-0.025	0.000	0.000	0.000	0.000
82	A	82	GLN	0	-0.061	-0.048	19.184	0.011	0.011	0.000	0.000	0.000	0.000
83	A	83	LEU	0	-0.001	0.009	16.213	0.019	0.019	0.000	0.000	0.000	0.000
84	A	84	LEU	0	-0.027	-0.009	14.968	0.008	0.008	0.000	0.000	0.000	0.000
85	A	85	ALA	0	-0.001	-0.005	19.030	0.026	0.026	0.000	0.000	0.000	0.000
86	A	86	GLN	0	-0.016	-0.002	22.671	-0.002	-0.002	0.000	0.000	0.000	0.000
87	A	87	GLU	-1	-0.822	-0.911	18.949	-0.525	-0.525	0.000	0.000	0.000	0.000
88	A	88	LEU	0	-0.038	-0.013	18.627	-0.010	-0.010	0.000	0.000	0.000	0.000
89	A	89	GLY	0	-0.006	-0.001	22.779	0.021	0.021	0.000	0.000	0.000	0.000
90	A	90	GLY	0	0.001	0.009	25.468	0.023	0.023	0.000	0.000	0.000	0.000
91	A	91	ARG	1	0.846	0.924	27.023	0.215	0.215	0.000	0.000	0.000	0.000
92	A	92	VAL	0	0.011	0.001	24.560	-0.006	-0.006	0.000	0.000	0.000	0.000
93	A	93	GLU	-1	-0.861	-0.898	28.012	-0.185	-0.185	0.000	0.000	0.000	0.000
94	A	94	ARG	1	0.848	0.905	28.650	0.215	0.215	0.000	0.000	0.000	0.000
95	A	95	ALA	0	0.007	0.015	29.891	0.008	0.008	0.000	0.000	0.000	0.000
96	A	96	GLY	0	0.013	0.024	31.833	0.002	0.002	0.000	0.000	0.000	0.000
97	A	97	ARG	1	0.851	0.895	30.985	0.146	0.146	0.000	0.000	0.000	0.000
98	A	98	ALA	0	0.010	-0.004	26.829	-0.009	-0.009	0.000	0.000	0.000	0.000
99	A	99	GLU	-1	-0.835	-0.878	27.664	-0.129	-0.129	0.000	0.000	0.000	0.000
100	A	100	TYR	0	-0.005	-0.025	22.112	-0.028	-0.028	0.000	0.000	0.000	0.000
101	A	101	GLY	0	0.045	0.031	27.046	0.016	0.016	0.000	0.000	0.000	0.000
102	A	102	LYS	1	0.815	0.910	28.003	0.069	0.069	0.000	0.000	0.000	0.000
103	A	103	ALA	0	0.020	0.026	29.089	0.005	0.005	0.000	0.000	0.000	0.000
104	A	104	LEU	0	0.008	-0.004	29.596	0.001	0.001	0.000	0.000	0.000	0.000
105	A	105	LEU	0	-0.042	-0.013	24.284	-0.004	-0.004	0.000	0.000	0.000	0.000
106	A	106	THR	0	0.015	0.016	28.952	0.005	0.005	0.000	0.000	0.000	0.000
107	A	107	ARG	1	0.769	0.871	28.877	0.188	0.188	0.000	0.000	0.000	0.000
108	A	108	HIS	1	0.815	0.882	25.125	0.116	0.116	0.000	0.000	0.000	0.000
109	A	109	GLU	-1	-0.854	-0.902	25.594	-0.140	-0.140	0.000	0.000	0.000	0.000
110	A	110	GLY	0	0.033	0.008	23.537	-0.026	-0.026	0.000	0.000	0.000	0.000
111	A	111	PRO	0	-0.002	-0.020	18.743	0.009	0.009	0.000	0.000	0.000	0.000
112	A	112	LEU	0	0.016	0.022	16.514	0.007	0.007	0.000	0.000	0.000	0.000
113	A	113	PHE	0	0.020	-0.008	18.778	0.002	0.002	0.000	0.000	0.000	0.000
114	A	114	ARG	1	0.783	0.857	16.277	0.132	0.132	0.000	0.000	0.000	0.000
115	A	115	GLY	0	0.076	0.038	20.800	0.003	0.003	0.000	0.000	0.000	0.000
116	A	116	LEU	0	-0.085	-0.019	20.101	0.013	0.013	0.000	0.000	0.000	0.000
117	A	117	GLU	-1	-0.888	-0.939	24.253	-0.083	-0.083	0.000	0.000	0.000	0.000
118	A	118	GLY	0	-0.018	-0.013	27.980	0.005	0.005	0.000	0.000	0.000	0.000
119	A	119	GLU	-1	-0.880	-0.940	29.408	-0.092	-0.092	0.000	0.000	0.000	0.000
120	A	120	VAL	0	0.036	0.005	24.410	0.004	0.004	0.000	0.000	0.000	0.000
121	A	121	GLN	0	0.012	0.011	27.394	-0.005	-0.005	0.000	0.000	0.000	0.000
122	A	122	VAL	0	-0.010	-0.010	23.774	-0.007	-0.007	0.000	0.000	0.000	0.000
123	A	123	TRP	0	-0.008	-0.012	22.455	0.016	0.016	0.000	0.000	0.000	0.000
124	A	124	MET	0	0.034	0.013	23.440	-0.037	-0.037	0.000	0.000	0.000	0.000
125	A	125	SER	0	0.020	0.003	22.929	0.016	0.016	0.000	0.000	0.000	0.000
126	A	126	HIS	0	-0.057	-0.044	25.021	-0.004	-0.004	0.000	0.000	0.000	0.000
127	A	127	GLN	0	-0.036	-0.017	24.428	-0.007	-0.007	0.000	0.000	0.000	0.000
128	A	128	ASP	-1	-0.728	-0.848	25.689	-0.269	-0.269	0.000	0.000	0.000	0.000
129	A	129	ALA	0	0.050	0.021	27.005	-0.006	-0.006	0.000	0.000	0.000	0.000
130	A	130	VAL	0	0.002	-0.002	23.670	0.001	0.001	0.000	0.000	0.000	0.000
131	A	131	THR	0	-0.030	-0.044	27.027	0.004	0.004	0.000	0.000	0.000	0.000
132	A	132	ALA	0	-0.040	-0.023	28.960	0.016	0.016	0.000	0.000	0.000	0.000
133	A	133	PRO	0	0.019	0.018	25.642	-0.019	-0.019	0.000	0.000	0.000	0.000
134	A	134	PRO	0	0.033	0.018	22.300	0.021	0.021	0.000	0.000	0.000	0.000
135	A	135	PRO	0	0.008	0.014	25.620	0.015	0.015	0.000	0.000	0.000	0.000
136	A	136	GLY	0	-0.015	-0.013	26.562	-0.015	-0.015	0.000	0.000	0.000	0.000
137	A	137	TRP	0	-0.012	-0.015	18.018	-0.003	-0.003	0.000	0.000	0.000	0.000
138	A	138	ARG	1	0.853	0.934	22.188	0.306	0.306	0.000	0.000	0.000	0.000
139	A	139	VAL	0	0.032	0.019	24.965	-0.028	-0.028	0.000	0.000	0.000	0.000
140	A	140	VAL	0	-0.038	-0.012	22.039	0.018	0.018	0.000	0.000	0.000	0.000
141	A	141	ALA	0	0.023	0.003	25.006	0.013	0.013	0.000	0.000	0.000	0.000
142	A	142	GLU	-1	-0.888	-0.905	26.680	-0.180	-0.180	0.000	0.000	0.000	0.000
143	A	143	THR	0	-0.042	-0.033	29.267	0.006	0.006	0.000	0.000	0.000	0.000
144	A	144	GLU	-1	-0.877	-0.948	32.029	-0.109	-0.109	0.000	0.000	0.000	0.000
145	A	145	GLU	-1	-0.932	-0.956	33.692	-0.119	-0.119	0.000	0.000	0.000	0.000
146	A	146	ASN	0	-0.056	-0.034	27.950	-0.005	-0.005	0.000	0.000	0.000	0.000
147	A	147	PRO	0	0.055	0.027	31.145	-0.004	-0.004	0.000	0.000	0.000	0.000
148	A	148	VAL	0	-0.006	-0.012	26.268	-0.007	-0.007	0.000	0.000	0.000	0.000
149	A	149	ALA	0	0.011	0.014	26.158	-0.014	-0.014	0.000	0.000	0.000	0.000
150	A	150	ALA	0	-0.012	-0.013	22.095	-0.025	-0.025	0.000	0.000	0.000	0.000
151	A	151	ILE	0	-0.014	-0.002	21.011	0.031	0.031	0.000	0.000	0.000	0.000
152	A	152	ALA	0	0.021	0.003	20.206	-0.044	-0.044	0.000	0.000	0.000	0.000
153	A	153	SER	0	0.015	-0.006	18.836	0.030	0.030	0.000	0.000	0.000	0.000
154	A	154	PRO	0	0.000	-0.009	21.044	0.018	0.018	0.000	0.000	0.000	0.000
155	A	155	ASP	-1	-0.789	-0.863	18.405	-0.469	-0.469	0.000	0.000	0.000	0.000
156	A	156	GLY	0	-0.017	0.003	18.564	0.001	0.001	0.000	0.000	0.000	0.000
157	A	157	ARG	1	0.851	0.925	13.407	0.692	0.692	0.000	0.000	0.000	0.000
158	A	158	ALA	0	-0.005	-0.004	13.844	-0.148	-0.148	0.000	0.000	0.000	0.000
159	A	159	TYR	0	-0.017	-0.030	15.000	0.141	0.141	0.000	0.000	0.000	0.000
160	A	160	GLY	0	0.007	0.006	16.512	-0.079	-0.079	0.000	0.000	0.000	0.000
161	A	161	VAL	0	-0.006	-0.004	17.818	0.050	0.050	0.000	0.000	0.000	0.000
162	A	162	GLN	0	-0.002	0.001	20.149	-0.048	-0.048	0.000	0.000	0.000	0.000
163	A	163	PHE	0	0.050	-0.006	20.584	0.023	0.023	0.000	0.000	0.000	0.000
164	A	164	HIS	1	0.831	0.903	18.073	0.274	0.274	0.000	0.000	0.000	0.000
165	A	165	PRO	0	0.005	0.016	16.265	0.051	0.051	0.000	0.000	0.000	0.000
166	A	166	GLU	-1	-0.729	-0.851	14.981	-0.344	-0.344	0.000	0.000	0.000	0.000
167	A	167	VAL	0	0.019	0.008	16.827	0.053	0.053	0.000	0.000	0.000	0.000
168	A	168	ALA	0	0.070	0.031	20.234	-0.002	-0.002	0.000	0.000	0.000	0.000
169	A	169	HIS	0	-0.015	-0.009	23.438	0.009	0.009	0.000	0.000	0.000	0.000
170	A	170	THR	0	-0.018	-0.011	21.449	0.000	0.000	0.000	0.000	0.000	0.000
171	A	171	PRO	0	0.007	0.018	21.794	-0.006	-0.006	0.000	0.000	0.000	0.000
172	A	172	LYS	1	0.894	0.938	21.770	0.084	0.084	0.000	0.000	0.000	0.000
173	A	173	GLY	0	0.005	0.003	19.072	-0.014	-0.014	0.000	0.000	0.000	0.000
174	A	174	MET	0	0.028	0.010	13.918	-0.067	-0.067	0.000	0.000	0.000	0.000
175	A	175	GLN	0	0.006	0.002	15.280	-0.007	-0.007	0.000	0.000	0.000	0.000
176	A	176	ILE	0	-0.026	0.000	16.514	-0.021	-0.021	0.000	0.000	0.000	0.000
177	A	177	LEU	0	-0.010	-0.010	12.200	-0.067	-0.067	0.000	0.000	0.000	0.000
178	A	178	GLU	-1	-0.754	-0.861	11.602	-0.103	-0.103	0.000	0.000	0.000	0.000
179	A	179	ASN	0	-0.034	-0.001	12.377	-0.016	-0.016	0.000	0.000	0.000	0.000
180	A	180	PHE	0	-0.026	-0.014	9.547	-0.022	-0.022	0.000	0.000	0.000	0.000
181	A	181	LEU	0	0.018	0.001	6.286	-0.185	-0.185	0.000	0.000	0.000	0.000
182	A	182	GLU	-1	-0.828	-0.877	8.910	-0.123	-0.123	0.000	0.000	0.000	0.000
183	A	183	LEU	0	-0.066	-0.031	11.497	0.014	0.014	0.000	0.000	0.000	0.000
184	A	184	ALA	0	-0.049	-0.021	8.248	-0.016	-0.016	0.000	0.000	0.000	0.000
185	A	185	GLY	0	0.002	0.003	8.020	-0.254	-0.254	0.000	0.000	0.000	0.000
186	A	186	VAL	0	-0.066	-0.029	3.137	-0.299	0.054	0.031	-0.117	-0.267	0.000
187	A	187	LYS	1	0.881	0.925	1.878	-28.037	-35.203	16.151	-5.456	-3.529	0.030
188	A	188	ARG	1	0.773	0.840	4.059	-0.183	-0.025	-0.001	-0.039	-0.119	0.000
189	A	189	ASP	-1	-0.863	-0.929	5.392	4.210	4.210	0.000	0.000	0.000	0.000
190	A	190	TRP	0	-0.080	-0.072	6.037	0.725	0.725	0.000	0.000	0.000	0.000
191	A	191	THR	0	-0.021	-0.030	7.862	-0.391	-0.391	0.000	0.000	0.000	0.000
192	A	192	PRO	0	0.027	0.010	11.470	0.081	0.081	0.000	0.000	0.000	0.000
193	A	193	GLU	-1	-0.796	-0.896	14.478	0.921	0.921	0.000	0.000	0.000	0.000
194	A	194	HIS	0	0.011	0.011	9.417	-0.168	-0.168	0.000	0.000	0.000	0.000
195	A	195	VAL	0	0.001	-0.010	10.422	0.007	0.007	0.000	0.000	0.000	0.000
196	A	196	LEU	0	-0.006	-0.007	12.998	-0.097	-0.097	0.000	0.000	0.000	0.000
197	A	197	GLU	-1	-0.965	-0.990	15.667	0.776	0.776	0.000	0.000	0.000	0.000
198	A	198	GLU	-1	-0.838	-0.884	9.599	1.954	1.954	0.000	0.000	0.000	0.000
199	A	199	LEU	0	0.016	-0.001	13.790	-0.148	-0.148	0.000	0.000	0.000	0.000
200	A	200	LEU	0	-0.045	-0.027	16.106	-0.116	-0.116	0.000	0.000	0.000	0.000
201	A	201	ARG	1	0.787	0.894	12.699	-1.219	-1.219	0.000	0.000	0.000	0.000
202	A	202	GLU	-1	-0.889	-0.946	12.704	0.907	0.907	0.000	0.000	0.000	0.000
203	A	203	VAL	0	-0.035	-0.024	17.367	-0.090	-0.090	0.000	0.000	0.000	0.000
204	A	204	ARG	1	0.836	0.910	20.636	-0.487	-0.487	0.000	0.000	0.000	0.000
205	A	205	GLU	-1	-0.935	-0.973	17.827	0.534	0.534	0.000	0.000	0.000	0.000
206	A	206	ARG	1	0.761	0.875	19.113	-0.330	-0.330	0.000	0.000	0.000	0.000
207	A	207	ALA	0	0.007	0.000	21.747	-0.039	-0.039	0.000	0.000	0.000	0.000
208	A	208	GLY	0	0.045	0.021	24.726	-0.031	-0.031	0.000	0.000	0.000	0.000
209	A	209	LYS	1	0.790	0.882	26.579	-0.206	-0.206	0.000	0.000	0.000	0.000
210	A	210	ASP	-1	-0.826	-0.882	28.800	0.167	0.167	0.000	0.000	0.000	0.000
211	A	211	ARG	1	0.814	0.904	30.390	-0.139	-0.139	0.000	0.000	0.000	0.000
212	A	212	VAL	0	-0.013	-0.023	26.002	-0.008	-0.008	0.000	0.000	0.000	0.000
213	A	213	LEU	0	0.005	0.023	29.120	0.000	0.000	0.000	0.000	0.000	0.000
214	A	214	LEU	0	0.013	-0.006	26.340	0.013	0.013	0.000	0.000	0.000	0.000
215	A	215	ALA	0	0.035	0.027	28.452	-0.010	-0.010	0.000	0.000	0.000	0.000
216	A	216	VAL	0	-0.039	-0.035	28.342	0.017	0.017	0.000	0.000	0.000	0.000
217	A	217	SER	0	0.010	-0.006	28.525	-0.015	-0.015	0.000	0.000	0.000	0.000
218	A	218	GLY	0	0.044	0.014	31.089	-0.011	-0.011	0.000	0.000	0.000	0.000
219	A	219	GLY	0	0.009	0.010	27.908	0.004	0.004	0.000	0.000	0.000	0.000
220	A	220	VAL	0	0.035	0.014	23.754	0.010	0.010	0.000	0.000	0.000	0.000
221	A	221	ASP	-1	-0.804	-0.877	20.817	0.320	0.320	0.000	0.000	0.000	0.000
222	A	222	SER	0	0.062	0.024	23.429	0.013	0.013	0.000	0.000	0.000	0.000
223	A	223	SER	0	-0.026	-0.017	25.783	-0.004	-0.004	0.000	0.000	0.000	0.000
224	A	224	THR	0	0.010	-0.013	21.021	0.006	0.006	0.000	0.000	0.000	0.000
225	A	225	LEU	0	-0.012	0.002	21.229	0.027	0.027	0.000	0.000	0.000	0.000
226	A	226	ALA	0	0.008	0.000	23.616	0.007	0.007	0.000	0.000	0.000	0.000
227	A	227	LEU	0	0.017	0.001	25.557	-0.001	-0.001	0.000	0.000	0.000	0.000
228	A	228	LEU	0	-0.005	0.008	19.325	0.005	0.005	0.000	0.000	0.000	0.000
229	A	229	LEU	0	0.001	0.000	23.471	0.012	0.012	0.000	0.000	0.000	0.000
230	A	230	ALA	0	0.028	0.011	25.604	-0.004	-0.004	0.000	0.000	0.000	0.000
231	A	231	LYS	1	0.909	0.963	24.172	-0.394	-0.394	0.000	0.000	0.000	0.000
232	A	232	ALA	0	-0.003	-0.002	22.990	0.012	0.012	0.000	0.000	0.000	0.000
233	A	233	GLY	0	-0.014	0.007	24.702	-0.003	-0.003	0.000	0.000	0.000	0.000
234	A	234	VAL	0	-0.024	0.002	25.055	-0.016	-0.016	0.000	0.000	0.000	0.000
235	A	235	ASP	-1	-0.803	-0.889	28.155	0.170	0.170	0.000	0.000	0.000	0.000
236	A	236	HIS	0	-0.005	-0.012	29.254	-0.001	-0.001	0.000	0.000	0.000	0.000
237	A	237	LEU	0	-0.024	-0.002	31.301	-0.012	-0.012	0.000	0.000	0.000	0.000
238	A	238	ALA	0	0.037	0.024	30.784	0.001	0.001	0.000	0.000	0.000	0.000
239	A	239	VAL	0	-0.034	-0.016	32.047	-0.011	-0.011	0.000	0.000	0.000	0.000
240	A	240	PHE	0	0.027	0.016	33.163	0.001	0.001	0.000	0.000	0.000	0.000
241	A	241	VAL	0	-0.001	-0.010	35.167	-0.006	-0.006	0.000	0.000	0.000	0.000
242	A	242	ASP	-1	-0.786	-0.889	37.308	0.078	0.078	0.000	0.000	0.000	0.000
243	A	243	HIS	0	0.022	-0.003	35.547	-0.006	-0.006	0.000	0.000	0.000	0.000
244	A	244	GLY	0	0.007	0.003	40.486	-0.006	-0.006	0.000	0.000	0.000	0.000
245	A	245	LEU	0	-0.063	-0.026	38.663	-0.004	-0.004	0.000	0.000	0.000	0.000
246	A	246	LEU	0	0.008	0.002	36.215	0.000	0.000	0.000	0.000	0.000	0.000
247	A	247	ARG	1	0.850	0.903	33.772	-0.085	-0.085	0.000	0.000	0.000	0.000
248	A	248	LEU	0	0.005	0.001	39.549	0.002	0.002	0.000	0.000	0.000	0.000
249	A	249	GLY	0	0.025	0.013	41.238	0.004	0.004	0.000	0.000	0.000	0.000
250	A	250	GLU	-1	-0.816	-0.888	35.186	0.107	0.107	0.000	0.000	0.000	0.000
251	A	251	ARG	1	0.813	0.878	37.358	-0.083	-0.083	0.000	0.000	0.000	0.000
252	A	252	GLU	-1	-0.876	-0.919	38.562	0.095	0.095	0.000	0.000	0.000	0.000
253	A	253	GLU	-1	-0.830	-0.881	36.181	0.127	0.127	0.000	0.000	0.000	0.000
254	A	254	VAL	0	-0.002	0.014	33.088	0.011	0.011	0.000	0.000	0.000	0.000
255	A	255	GLU	-1	-0.783	-0.894	34.985	0.121	0.121	0.000	0.000	0.000	0.000
256	A	256	GLY	0	-0.002	0.012	37.355	0.002	0.002	0.000	0.000	0.000	0.000
257	A	257	ALA	0	-0.015	-0.013	33.334	0.006	0.006	0.000	0.000	0.000	0.000
258	A	258	LEU	0	0.004	-0.007	30.009	0.012	0.012	0.000	0.000	0.000	0.000
259	A	259	ARG	1	0.799	0.889	33.238	-0.124	-0.124	0.000	0.000	0.000	0.000
260	A	260	ALA	0	-0.043	-0.013	35.846	0.002	0.002	0.000	0.000	0.000	0.000
261	A	261	LEU	0	-0.038	-0.015	29.617	0.005	0.005	0.000	0.000	0.000	0.000
262	A	262	GLY	0	-0.020	-0.001	31.442	0.016	0.016	0.000	0.000	0.000	0.000
263	A	263	VAL	0	-0.012	-0.001	29.819	0.005	0.005	0.000	0.000	0.000	0.000
264	A	264	ASN	0	-0.050	-0.025	32.466	-0.017	-0.017	0.000	0.000	0.000	0.000
265	A	265	LEU	0	-0.029	-0.011	33.278	-0.002	-0.002	0.000	0.000	0.000	0.000
266	A	266	LEU	0	0.000	0.001	35.517	-0.009	-0.009	0.000	0.000	0.000	0.000
267	A	267	VAL	0	-0.025	-0.014	36.847	0.004	0.004	0.000	0.000	0.000	0.000
268	A	268	VAL	0	-0.007	-0.008	38.775	-0.005	-0.005	0.000	0.000	0.000	0.000
269	A	269	ASP	-1	-0.834	-0.909	40.835	0.069	0.069	0.000	0.000	0.000	0.000
270	A	270	ALA	0	0.018	0.002	41.097	-0.003	-0.003	0.000	0.000	0.000	0.000
271	A	271	LYS	1	0.827	0.906	43.213	-0.076	-0.076	0.000	0.000	0.000	0.000
272	A	272	GLU	-1	-0.788	-0.890	44.884	0.036	0.036	0.000	0.000	0.000	0.000
273	A	273	ARG	1	0.806	0.909	42.355	-0.057	-0.057	0.000	0.000	0.000	0.000
274	A	274	PHE	0	0.022	-0.009	37.343	-0.003	-0.003	0.000	0.000	0.000	0.000
275	A	275	LEU	0	0.018	0.015	42.994	-0.004	-0.004	0.000	0.000	0.000	0.000
276	A	276	LYS	1	0.782	0.873	45.720	-0.040	-0.040	0.000	0.000	0.000	0.000
277	A	277	ALA	0	-0.016	-0.004	43.651	-0.003	-0.003	0.000	0.000	0.000	0.000
278	A	278	LEU	0	0.002	-0.001	40.970	-0.003	-0.003	0.000	0.000	0.000	0.000
279	A	279	LYS	1	0.802	0.890	45.150	-0.022	-0.022	0.000	0.000	0.000	0.000
280	A	280	GLY	0	-0.026	-0.016	48.745	-0.001	-0.001	0.000	0.000	0.000	0.000
281	A	281	VAL	0	-0.035	-0.006	42.695	-0.003	-0.003	0.000	0.000	0.000	0.000
282	A	282	GLU	-1	-0.852	-0.945	44.493	0.012	0.012	0.000	0.000	0.000	0.000
283	A	283	ASP	-1	-0.846	-0.912	40.476	-0.005	-0.005	0.000	0.000	0.000	0.000
284	A	284	PRO	0	0.028	0.014	37.581	0.004	0.004	0.000	0.000	0.000	0.000
285	A	285	GLU	-1	-0.890	-0.937	34.914	-0.012	-0.012	0.000	0.000	0.000	0.000
286	A	286	GLU	-1	-0.909	-0.973	37.093	0.010	0.010	0.000	0.000	0.000	0.000
287	A	287	LYS	1	0.808	0.903	39.082	-0.014	-0.014	0.000	0.000	0.000	0.000
288	A	288	ARG	1	0.842	0.901	31.276	-0.016	-0.016	0.000	0.000	0.000	0.000
289	A	289	LYS	1	0.863	0.928	34.717	0.011	0.011	0.000	0.000	0.000	0.000
290	A	290	ILE	0	-0.028	-0.005	36.521	0.005	0.005	0.000	0.000	0.000	0.000
291	A	291	ILE	0	-0.017	-0.008	34.714	0.005	0.005	0.000	0.000	0.000	0.000
292	A	292	GLY	0	0.014	0.009	33.784	0.007	0.007	0.000	0.000	0.000	0.000
293	A	293	ARG	1	0.868	0.918	34.440	-0.025	-0.025	0.000	0.000	0.000	0.000
294	A	294	GLU	-1	-0.773	-0.871	37.219	0.044	0.044	0.000	0.000	0.000	0.000
295	A	295	PHE	0	-0.023	-0.003	31.630	0.005	0.005	0.000	0.000	0.000	0.000
296	A	296	VAL	0	0.034	0.012	32.228	0.007	0.007	0.000	0.000	0.000	0.000
297	A	297	ALA	0	-0.010	0.021	34.872	0.003	0.003	0.000	0.000	0.000	0.000
298	A	298	ALA	0	-0.010	-0.014	38.351	0.002	0.002	0.000	0.000	0.000	0.000
299	A	299	PHE	0	0.003	0.001	30.257	0.004	0.004	0.000	0.000	0.000	0.000
300	A	300	SER	0	0.042	-0.010	35.723	0.005	0.005	0.000	0.000	0.000	0.000
301	A	301	GLN	0	-0.114	-0.050	36.791	-0.003	-0.003	0.000	0.000	0.000	0.000
302	A	302	VAL	0	0.003	-0.005	36.764	0.001	0.001	0.000	0.000	0.000	0.000
303	A	303	ALA	0	0.002	0.001	35.031	0.004	0.004	0.000	0.000	0.000	0.000
304	A	304	ARG	1	0.830	0.896	36.684	-0.059	-0.059	0.000	0.000	0.000	0.000
305	A	305	GLU	-1	-0.848	-0.904	39.783	0.078	0.078	0.000	0.000	0.000	0.000
306	A	306	ARG	1	0.800	0.888	38.658	-0.094	-0.094	0.000	0.000	0.000	0.000
307	A	307	GLY	0	0.062	0.057	36.727	0.010	0.010	0.000	0.000	0.000	0.000
308	A	308	PRO	0	-0.030	-0.030	35.842	-0.003	-0.003	0.000	0.000	0.000	0.000
309	A	309	PHE	0	0.001	-0.010	31.503	0.007	0.007	0.000	0.000	0.000	0.000
310	A	310	ARG	1	0.825	0.907	24.876	-0.206	-0.206	0.000	0.000	0.000	0.000
311	A	311	PHE	0	-0.021	-0.010	23.413	-0.003	-0.003	0.000	0.000	0.000	0.000
312	A	312	LEU	0	0.013	0.016	26.130	-0.008	-0.008	0.000	0.000	0.000	0.000
313	A	313	ALA	0	-0.011	-0.007	23.374	0.009	0.009	0.000	0.000	0.000	0.000
314	A	314	GLN	0	-0.070	-0.048	21.467	-0.037	-0.037	0.000	0.000	0.000	0.000
315	A	315	GLY	0	0.001	-0.006	20.753	0.037	0.037	0.000	0.000	0.000	0.000
316	A	316	THR	0	-0.060	-0.043	16.661	-0.009	-0.009	0.000	0.000	0.000	0.000
317	A	317	LEU	0	-0.052	-0.022	15.413	0.065	0.065	0.000	0.000	0.000	0.000
318	A	318	TYR	0	0.046	0.025	6.670	-0.087	-0.087	0.000	0.000	0.000	0.000
319	A	319	PRO	0	-0.058	-0.058	12.187	-0.100	-0.100	0.000	0.000	0.000	0.000
320	A	320	ASP	-1	-0.837	-0.912	14.313	0.090	0.090	0.000	0.000	0.000	0.000
321	A	321	VAL	0	-0.054	-0.025	11.311	-0.028	-0.028	0.000	0.000	0.000	0.000
322	A	322	ILE	0	-0.102	-0.041	8.854	-0.081	-0.081	0.000	0.000	0.000	0.000
323	A	323	GLU	-1	-0.992	-0.971	12.882	-0.169	-0.169	0.000	0.000	0.000	0.000
324	A	341	GLY	0	-0.008	-0.016	29.357	0.001	0.001	0.000	0.000	0.000	0.000
325	A	342	LEU	0	-0.017	-0.010	30.549	0.002	0.002	0.000	0.000	0.000	0.000
326	A	343	PRO	0	-0.031	-0.023	33.114	-0.007	-0.007	0.000	0.000	0.000	0.000
327	A	344	GLU	-1	-0.897	-0.949	35.312	0.025	0.025	0.000	0.000	0.000	0.000
328	A	345	ASP	-1	-0.878	-0.913	36.337	0.057	0.057	0.000	0.000	0.000	0.000
329	A	346	LEU	0	-0.084	-0.040	33.890	0.007	0.007	0.000	0.000	0.000	0.000
330	A	347	GLU	-1	-0.908	-0.939	30.814	0.051	0.051	0.000	0.000	0.000	0.000
331	A	348	PHE	0	-0.038	-0.037	28.412	0.008	0.008	0.000	0.000	0.000	0.000
332	A	349	GLU	-1	-0.756	-0.845	23.259	0.194	0.194	0.000	0.000	0.000	0.000
333	A	350	LEU	0	0.032	0.016	21.440	0.018	0.018	0.000	0.000	0.000	0.000
334	A	351	LEU	0	-0.009	-0.006	19.646	0.022	0.022	0.000	0.000	0.000	0.000
335	A	352	GLU	-1	-0.751	-0.843	17.347	0.191	0.191	0.000	0.000	0.000	0.000
336	A	353	PRO	0	0.042	0.013	16.223	0.039	0.039	0.000	0.000	0.000	0.000
337	A	354	PHE	0	0.028	0.005	14.762	0.107	0.107	0.000	0.000	0.000	0.000
338	A	355	ARG	1	0.885	0.947	12.763	-0.215	-0.215	0.000	0.000	0.000	0.000
339	A	356	LEU	0	0.035	0.016	8.008	-0.080	-0.080	0.000	0.000	0.000	0.000
340	A	357	LEU	0	-0.004	0.020	9.694	0.256	0.256	0.000	0.000	0.000	0.000
341	A	358	PHE	0	0.054	0.014	9.730	-0.194	-0.194	0.000	0.000	0.000	0.000
342	A	359	LYS	1	0.881	0.930	14.665	-0.205	-0.205	0.000	0.000	0.000	0.000
343	A	360	ASP	-1	-0.810	-0.894	16.272	0.319	0.319	0.000	0.000	0.000	0.000
344	A	361	GLU	-1	-0.794	-0.884	11.290	1.158	1.158	0.000	0.000	0.000	0.000
345	A	362	VAL	0	0.022	0.012	15.760	0.028	0.028	0.000	0.000	0.000	0.000
346	A	363	ARG	1	0.791	0.879	18.148	-0.234	-0.234	0.000	0.000	0.000	0.000
347	A	364	GLU	-1	-0.852	-0.927	17.514	0.401	0.401	0.000	0.000	0.000	0.000
348	A	365	LEU	0	0.013	0.004	15.471	-0.016	-0.016	0.000	0.000	0.000	0.000
349	A	366	ALA	0	-0.017	-0.017	19.099	-0.026	-0.026	0.000	0.000	0.000	0.000
350	A	367	LEU	0	-0.036	-0.010	22.119	-0.037	-0.037	0.000	0.000	0.000	0.000
351	A	368	LEU	0	-0.018	0.003	18.271	-0.023	-0.023	0.000	0.000	0.000	0.000
352	A	369	LEU	0	-0.080	-0.038	21.452	-0.009	-0.009	0.000	0.000	0.000	0.000
353	A	370	GLY	0	-0.007	0.008	24.311	-0.026	-0.026	0.000	0.000	0.000	0.000
354	A	371	LEU	0	-0.017	-0.010	26.416	-0.029	-0.029	0.000	0.000	0.000	0.000
355	A	372	PRO	0	0.036	0.023	27.974	0.003	0.003	0.000	0.000	0.000	0.000
356	A	373	ASP	-1	-0.763	-0.893	27.852	0.228	0.228	0.000	0.000	0.000	0.000
357	A	374	THR	0	-0.031	-0.008	30.104	-0.003	-0.003	0.000	0.000	0.000	0.000
358	A	375	LEU	0	0.001	-0.003	30.092	-0.011	-0.011	0.000	0.000	0.000	0.000
359	A	376	ARG	1	0.807	0.902	22.745	-0.302	-0.302	0.000	0.000	0.000	0.000
360	A	377	LEU	0	0.003	0.000	25.750	0.009	0.009	0.000	0.000	0.000	0.000
361	A	378	ARG	1	0.677	0.815	28.060	-0.149	-0.149	0.000	0.000	0.000	0.000
362	A	379	HIS	1	0.875	0.931	28.393	-0.082	-0.082	0.000	0.000	0.000	0.000
363	A	380	PRO	0	0.011	0.013	26.498	0.007	0.007	0.000	0.000	0.000	0.000
364	A	381	PHE	0	0.023	0.020	28.512	-0.012	-0.012	0.000	0.000	0.000	0.000
365	A	382	PRO	0	-0.024	0.013	30.009	0.007	0.007	0.000	0.000	0.000	0.000
366	A	383	GLY	0	0.085	0.038	30.295	0.002	0.002	0.000	0.000	0.000	0.000
367	A	384	PRO	0	-0.012	-0.011	31.922	0.001	0.001	0.000	0.000	0.000	0.000
368	A	385	GLY	0	0.022	0.002	34.424	-0.003	-0.003	0.000	0.000	0.000	0.000
369	A	386	LEU	0	-0.005	-0.033	36.080	-0.006	-0.006	0.000	0.000	0.000	0.000
370	A	387	ALA	0	0.029	0.025	38.916	-0.005	-0.005	0.000	0.000	0.000	0.000
371	A	388	VAL	0	-0.048	-0.013	34.737	-0.004	-0.004	0.000	0.000	0.000	0.000
372	A	389	ARG	1	0.787	0.873	33.561	-0.055	-0.055	0.000	0.000	0.000	0.000
373	A	390	VAL	0	0.032	0.019	39.854	0.000	0.000	0.000	0.000	0.000	0.000
374	A	391	LEU	0	-0.010	-0.003	41.396	-0.001	-0.001	0.000	0.000	0.000	0.000
375	A	392	GLY	0	0.025	0.010	44.343	-0.001	-0.001	0.000	0.000	0.000	0.000
376	A	393	GLU	-1	-0.779	-0.872	45.240	0.022	0.022	0.000	0.000	0.000	0.000
377	A	394	VAL	0	0.013	0.018	42.658	0.001	0.001	0.000	0.000	0.000	0.000
378	A	395	THR	0	0.033	0.010	46.002	0.001	0.001	0.000	0.000	0.000	0.000
379	A	396	GLU	-1	-0.742	-0.863	47.522	0.050	0.050	0.000	0.000	0.000	0.000
380	A	397	GLU	-1	-0.888	-0.908	49.237	0.026	0.026	0.000	0.000	0.000	0.000
381	A	398	ARG	1	0.886	0.927	47.297	-0.019	-0.019	0.000	0.000	0.000	0.000
382	A	399	LEU	0	0.009	0.008	42.983	0.001	0.001	0.000	0.000	0.000	0.000
383	A	400	GLU	-1	-0.867	-0.908	45.769	0.046	0.046	0.000	0.000	0.000	0.000
384	A	401	ILE	0	0.028	0.019	48.022	0.002	0.002	0.000	0.000	0.000	0.000
385	A	402	LEU	0	-0.028	-0.013	41.550	0.001	0.001	0.000	0.000	0.000	0.000
386	A	403	ARG	1	0.803	0.876	42.823	-0.051	-0.051	0.000	0.000	0.000	0.000
387	A	404	ARG	1	0.748	0.834	44.423	-0.036	-0.036	0.000	0.000	0.000	0.000
388	A	405	ALA	0	0.005	-0.001	45.500	0.001	0.001	0.000	0.000	0.000	0.000
389	A	406	ASP	-1	-0.824	-0.917	39.136	0.062	0.062	0.000	0.000	0.000	0.000
390	A	407	ASP	-1	-0.848	-0.897	41.083	0.074	0.074	0.000	0.000	0.000	0.000
391	A	408	ILE	0	0.009	-0.003	42.729	0.002	0.002	0.000	0.000	0.000	0.000
392	A	409	PHE	0	0.011	0.000	38.182	0.000	0.000	0.000	0.000	0.000	0.000
393	A	410	THR	0	-0.035	-0.025	37.476	0.004	0.004	0.000	0.000	0.000	0.000
394	A	411	SER	0	-0.045	-0.044	39.260	0.007	0.007	0.000	0.000	0.000	0.000
395	A	412	LEU	0	-0.002	0.011	41.779	0.002	0.002	0.000	0.000	0.000	0.000
396	A	413	LEU	0	-0.010	-0.009	36.766	0.001	0.001	0.000	0.000	0.000	0.000
397	A	414	ARG	1	0.893	0.950	33.842	-0.108	-0.108	0.000	0.000	0.000	0.000
398	A	415	GLU	-1	-0.822	-0.857	38.507	0.060	0.060	0.000	0.000	0.000	0.000
399	A	416	TRP	0	-0.026	-0.015	41.151	0.001	0.001	0.000	0.000	0.000	0.000
400	A	417	GLY	0	0.006	0.010	37.007	-0.001	-0.001	0.000	0.000	0.000	0.000
401	A	418	LEU	0	0.008	0.002	35.421	0.004	0.004	0.000	0.000	0.000	0.000
402	A	419	TYR	0	-0.019	0.002	31.769	0.002	0.002	0.000	0.000	0.000	0.000
403	A	420	GLU	-1	-0.910	-0.980	30.095	0.123	0.123	0.000	0.000	0.000	0.000
404	A	421	LYS	1	0.798	0.908	29.589	-0.089	-0.089	0.000	0.000	0.000	0.000
405	A	422	VAL	0	0.016	0.012	31.191	-0.013	-0.013	0.000	0.000	0.000	0.000
406	A	423	ALA	0	-0.016	0.004	26.711	0.012	0.012	0.000	0.000	0.000	0.000
407	A	424	GLN	0	-0.050	-0.049	28.468	0.017	0.017	0.000	0.000	0.000	0.000
408	A	425	ALA	0	-0.036	-0.015	30.926	-0.007	-0.007	0.000	0.000	0.000	0.000
409	A	426	LEU	0	-0.068	-0.014	33.792	0.008	0.008	0.000	0.000	0.000	0.000
410	A	427	ALA	0	0.038	0.029	37.069	-0.005	-0.005	0.000	0.000	0.000	0.000
411	A	428	VAL	0	0.000	-0.004	39.048	0.002	0.002	0.000	0.000	0.000	0.000
412	A	429	LEU	0	-0.020	0.004	41.688	-0.002	-0.002	0.000	0.000	0.000	0.000
413	A	430	THR	0	0.028	0.007	44.981	-0.002	-0.002	0.000	0.000	0.000	0.000
414	A	431	PRO	0	0.015	0.008	47.289	0.001	0.001	0.000	0.000	0.000	0.000
415	A	432	VAL	0	-0.055	-0.022	50.716	-0.002	-0.002	0.000	0.000	0.000	0.000
416	A	445	GLY	0	0.016	0.022	55.635	0.000	0.000	0.000	0.000	0.000	0.000
417	A	446	TYR	0	-0.060	-0.057	49.787	-0.001	-0.001	0.000	0.000	0.000	0.000
418	A	447	VAL	0	-0.032	-0.018	48.063	0.000	0.000	0.000	0.000	0.000	0.000
419	A	448	LEU	0	0.012	0.003	44.627	0.001	0.001	0.000	0.000	0.000	0.000
420	A	449	ALA	0	-0.004	0.004	42.131	-0.002	-0.002	0.000	0.000	0.000	0.000
421	A	450	LEU	0	-0.005	-0.001	41.105	0.004	0.004	0.000	0.000	0.000	0.000
422	A	451	ARG	1	0.835	0.894	34.200	-0.010	-0.010	0.000	0.000	0.000	0.000
423	A	452	ALA	0	0.033	0.007	34.455	0.008	0.008	0.000	0.000	0.000	0.000
424	A	453	VAL	0	-0.015	-0.002	29.833	-0.007	-0.007	0.000	0.000	0.000	0.000
425	A	454	THR	0	-0.036	-0.024	29.206	0.013	0.013	0.000	0.000	0.000	0.000
426	A	455	THR	0	0.006	-0.029	24.077	-0.005	-0.005	0.000	0.000	0.000	0.000
427	A	456	GLU	-1	-0.843	-0.909	23.894	0.009	0.009	0.000	0.000	0.000	0.000
428	A	457	ASP	-1	-0.805	-0.873	20.507	-0.080	-0.080	0.000	0.000	0.000	0.000
429	A	458	PHE	0	0.012	0.005	18.487	-0.001	-0.001	0.000	0.000	0.000	0.000
430	A	459	MET	0	-0.071	-0.031	18.863	-0.012	-0.012	0.000	0.000	0.000	0.000
431	A	460	THR	0	-0.024	-0.022	21.890	0.009	0.009	0.000	0.000	0.000	0.000
432	A	461	ALA	0	-0.005	-0.008	25.379	0.014	0.014	0.000	0.000	0.000	0.000
433	A	462	ASP	-1	-0.752	-0.827	28.152	-0.027	-0.027	0.000	0.000	0.000	0.000
434	A	463	TRP	0	0.018	0.015	31.591	0.012	0.012	0.000	0.000	0.000	0.000
435	A	464	ALA	0	0.019	0.008	33.958	-0.001	-0.001	0.000	0.000	0.000	0.000
436	A	465	ARG	1	0.830	0.918	35.110	0.013	0.013	0.000	0.000	0.000	0.000
437	A	466	LEU	0	0.000	-0.004	36.605	0.002	0.002	0.000	0.000	0.000	0.000
438	A	467	PRO	0	0.030	0.010	39.446	-0.004	-0.004	0.000	0.000	0.000	0.000
439	A	468	LEU	0	0.035	0.004	42.719	0.001	0.001	0.000	0.000	0.000	0.000
440	A	469	GLU	-1	-0.914	-0.953	45.686	0.033	0.033	0.000	0.000	0.000	0.000
441	A	470	PHE	0	0.075	0.041	41.015	0.001	0.001	0.000	0.000	0.000	0.000
442	A	471	LEU	0	-0.033	-0.013	41.292	0.001	0.001	0.000	0.000	0.000	0.000
443	A	472	ASP	-1	-0.819	-0.886	45.237	0.023	0.023	0.000	0.000	0.000	0.000
444	A	473	GLU	-1	-0.822	-0.907	47.347	0.043	0.043	0.000	0.000	0.000	0.000
445	A	474	ALA	0	0.001	-0.005	44.659	0.001	0.001	0.000	0.000	0.000	0.000
446	A	475	ALA	0	0.001	0.001	46.677	0.000	0.000	0.000	0.000	0.000	0.000
447	A	476	ARG	1	0.835	0.902	49.261	-0.028	-0.028	0.000	0.000	0.000	0.000
448	A	477	ARG	1	0.667	0.782	46.846	-0.050	-0.050	0.000	0.000	0.000	0.000
449	A	478	ILE	0	0.030	0.014	45.145	0.001	0.001	0.000	0.000	0.000	0.000
450	A	479	THR	0	0.004	-0.013	49.732	0.000	0.000	0.000	0.000	0.000	0.000
451	A	480	ARG	1	0.894	0.956	52.969	-0.032	-0.032	0.000	0.000	0.000	0.000
452	A	481	ARG	1	0.883	0.936	51.384	-0.042	-0.042	0.000	0.000	0.000	0.000
453	A	482	VAL	0	-0.012	0.004	49.147	0.002	0.002	0.000	0.000	0.000	0.000
454	A	483	PRO	0	0.035	0.025	52.591	-0.002	-0.002	0.000	0.000	0.000	0.000
455	A	484	GLU	-1	-0.776	-0.867	52.914	0.030	0.030	0.000	0.000	0.000	0.000
456	A	485	ILE	0	-0.055	-0.028	48.918	-0.002	-0.002	0.000	0.000	0.000	0.000
457	A	486	GLY	0	0.024	0.021	52.378	0.000	0.000	0.000	0.000	0.000	0.000
458	A	487	ARG	1	0.893	0.932	50.806	-0.010	-0.010	0.000	0.000	0.000	0.000
459	A	488	VAL	0	0.039	0.029	46.406	0.001	0.001	0.000	0.000	0.000	0.000
460	A	489	VAL	0	-0.040	-0.017	44.789	-0.002	-0.002	0.000	0.000	0.000	0.000
461	A	490	TYR	0	-0.007	-0.035	37.930	0.005	0.005	0.000	0.000	0.000	0.000
462	A	491	ASP	-1	-0.778	-0.865	37.568	-0.004	-0.004	0.000	0.000	0.000	0.000
463	A	492	LEU	0	-0.030	-0.009	38.688	0.002	0.002	0.000	0.000	0.000	0.000
464	A	493	THR	0	-0.038	-0.033	36.330	-0.006	-0.006	0.000	0.000	0.000	0.000
465	A	494	SER	0	-0.027	-0.033	32.356	0.006	0.006	0.000	0.000	0.000	0.000
466	A	495	LYS	1	0.848	0.953	24.809	0.023	0.023	0.000	0.000	0.000	0.000
467	A	496	PRO	0	0.039	0.007	27.865	-0.002	-0.002	0.000	0.000	0.000	0.000
468	A	497	PRO	0	-0.006	-0.019	30.781	0.001	0.001	0.000	0.000	0.000	0.000
469	A	498	ALA	0	0.015	0.012	33.448	-0.001	-0.001	0.000	0.000	0.000	0.000
470	A	499	THR	0	0.013	-0.012	30.719	-0.005	-0.005	0.000	0.000	0.000	0.000
471	A	500	ILE	0	-0.018	-0.006	27.584	0.002	0.002	0.000	0.000	0.000	0.000
472	A	501	GLU	-1	-0.749	-0.860	31.303	0.052	0.052	0.000	0.000	0.000	0.000
473	A	502	TRP	0	-0.006	-0.025	33.730	-0.006	-0.006	0.000	0.000	0.000	0.000
474	A	503	GLU	-1	-0.790	-0.852	34.890	0.013	0.013	0.000	0.000	0.000	0.000

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