FMO DATABASE

FMODB ID: KGYN3

Calculation Name: 3GQB-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3GQB

Chain ID: A

ChEMBL ID:

UniProt ID: Q56403

Base Structure: X-ray

Registration Date: 2023-09-24

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

DOI:

IFIE MAP

IFIE Diagram

Modeling method

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

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	578
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-11844425.670518
FMO2-HF: Nuclear repulsion	11621745.927516
FMO2-HF: Total energy	-222679.743002
FMO2-MP2: Total energy	-223331.22071

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.
-3.796	1.124	5.46	-4.964	-5.414	-0.03

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 : -0.008 / q_NPA : -0.011

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	GLN	0	0.039	-0.003	3.828	-0.047	1.680	-0.023	-0.758	-0.945	0.002
4	A	4	GLY	0	0.028	0.025	6.711	0.001	0.001	0.000	0.000	0.000	0.000
5	A	5	VAL	0	-0.022	-0.010	9.684	0.020	0.020	0.000	0.000	0.000	0.000
6	A	6	ILE	0	-0.002	0.010	12.768	0.036	0.036	0.000	0.000	0.000	0.000
7	A	7	GLN	0	-0.019	-0.017	15.264	-0.060	-0.060	0.000	0.000	0.000	0.000
8	A	8	LYS	1	0.942	0.960	17.831	-0.262	-0.262	0.000	0.000	0.000	0.000
9	A	9	ILE	0	0.046	0.021	18.499	0.040	0.040	0.000	0.000	0.000	0.000
10	A	10	ALA	0	-0.044	-0.019	20.667	-0.034	-0.034	0.000	0.000	0.000	0.000
11	A	11	GLY	0	0.078	0.043	22.618	0.014	0.014	0.000	0.000	0.000	0.000
12	A	12	PRO	0	0.010	0.043	20.399	0.009	0.009	0.000	0.000	0.000	0.000
13	A	13	ALA	0	0.012	0.025	18.666	0.061	0.061	0.000	0.000	0.000	0.000
14	A	14	VAL	0	0.054	0.012	14.465	-0.044	-0.044	0.000	0.000	0.000	0.000
15	A	15	ILE	0	-0.048	0.005	15.691	0.049	0.049	0.000	0.000	0.000	0.000
16	A	16	ALA	0	0.023	0.017	11.184	-0.046	-0.046	0.000	0.000	0.000	0.000
17	A	17	LYS	1	1.013	1.004	13.126	-0.087	-0.087	0.000	0.000	0.000	0.000
18	A	18	GLY	0	-0.018	-0.012	11.914	-0.008	-0.008	0.000	0.000	0.000	0.000
19	A	19	MET	0	-0.007	0.008	5.303	-0.082	-0.082	0.000	0.000	0.000	0.000
20	A	20	LEU	0	0.006	-0.002	8.955	0.204	0.204	0.000	0.000	0.000	0.000
21	A	21	GLY	0	-0.001	-0.002	7.514	-0.139	-0.139	0.000	0.000	0.000	0.000
22	A	22	ALA	0	0.002	0.007	6.406	0.585	0.585	0.000	0.000	0.000	0.000
23	A	23	ARG	1	0.828	0.875	6.924	-2.497	-2.497	0.000	0.000	0.000	0.000
24	A	24	MET	0	-0.022	-0.011	9.314	0.140	0.140	0.000	0.000	0.000	0.000
25	A	25	TYR	0	0.004	-0.004	12.124	-0.008	-0.008	0.000	0.000	0.000	0.000
26	A	26	ASP	-1	-0.787	-0.841	6.728	2.940	2.940	0.000	0.000	0.000	0.000
27	A	27	ILE	0	-0.007	-0.001	8.221	-0.183	-0.183	0.000	0.000	0.000	0.000
28	A	28	SER	0	-0.057	-0.043	6.851	0.874	0.874	0.000	0.000	0.000	0.000
29	A	29	LYS	1	0.928	0.961	6.408	-2.257	-2.257	0.000	0.000	0.000	0.000
30	A	30	VAL	0	-0.009	-0.025	9.139	-0.079	-0.079	0.000	0.000	0.000	0.000
31	A	31	GLY	0	0.044	0.017	11.969	-0.052	-0.052	0.000	0.000	0.000	0.000
32	A	32	GLU	-1	-0.973	-1.002	12.956	0.264	0.264	0.000	0.000	0.000	0.000
33	A	33	GLU	-1	-0.912	-0.955	14.518	0.314	0.314	0.000	0.000	0.000	0.000
34	A	34	GLY	0	-0.044	0.002	11.799	0.028	0.028	0.000	0.000	0.000	0.000
35	A	35	LEU	0	0.000	0.002	12.442	0.095	0.095	0.000	0.000	0.000	0.000
36	A	36	VAL	0	0.042	0.032	11.586	0.123	0.123	0.000	0.000	0.000	0.000
37	A	37	GLY	0	0.008	-0.002	11.355	-0.162	-0.162	0.000	0.000	0.000	0.000
38	A	38	GLU	-1	-0.888	-0.928	11.066	1.007	1.007	0.000	0.000	0.000	0.000
39	A	39	ILE	0	-0.014	0.008	8.034	-0.153	-0.153	0.000	0.000	0.000	0.000
40	A	40	ILE	0	0.011	-0.005	12.267	-0.011	-0.011	0.000	0.000	0.000	0.000
41	A	41	ARG	1	0.911	0.958	14.989	-0.426	-0.426	0.000	0.000	0.000	0.000
42	A	42	LEU	0	0.001	0.001	11.265	0.074	0.074	0.000	0.000	0.000	0.000
43	A	43	ASP	-1	-0.955	-0.969	15.293	0.208	0.208	0.000	0.000	0.000	0.000
44	A	44	GLY	0	0.048	0.038	17.179	-0.004	-0.004	0.000	0.000	0.000	0.000
45	A	45	ASP	-1	-0.965	-0.963	14.475	0.209	0.209	0.000	0.000	0.000	0.000
46	A	46	THR	0	-0.049	-0.065	13.995	0.000	0.000	0.000	0.000	0.000	0.000
47	A	47	ALA	0	0.036	0.013	11.261	0.039	0.039	0.000	0.000	0.000	0.000
48	A	48	PHE	0	-0.006	-0.013	13.204	-0.041	-0.041	0.000	0.000	0.000	0.000
49	A	49	VAL	0	-0.003	-0.012	11.112	0.084	0.084	0.000	0.000	0.000	0.000
50	A	50	GLN	0	-0.027	-0.024	14.016	-0.136	-0.136	0.000	0.000	0.000	0.000
51	A	51	VAL	0	-0.018	-0.021	14.700	0.068	0.068	0.000	0.000	0.000	0.000
52	A	52	TYR	0	-0.045	-0.031	15.535	-0.075	-0.075	0.000	0.000	0.000	0.000
53	A	53	GLU	-1	-0.859	-0.947	16.915	0.437	0.437	0.000	0.000	0.000	0.000
54	A	54	ASP	-1	-0.874	-0.929	19.753	0.266	0.266	0.000	0.000	0.000	0.000
55	A	55	THR	0	0.014	-0.016	18.142	0.000	0.000	0.000	0.000	0.000	0.000
56	A	56	SER	0	-0.064	-0.023	20.564	-0.017	-0.017	0.000	0.000	0.000	0.000
57	A	57	GLY	0	0.040	0.007	23.317	0.001	0.001	0.000	0.000	0.000	0.000
58	A	58	LEU	0	-0.026	0.008	16.496	-0.009	-0.009	0.000	0.000	0.000	0.000
59	A	59	LYS	1	0.913	0.957	19.712	-0.160	-0.160	0.000	0.000	0.000	0.000
60	A	60	VAL	0	-0.005	-0.016	18.790	0.019	0.019	0.000	0.000	0.000	0.000
61	A	61	GLY	0	-0.047	-0.032	17.381	-0.022	-0.022	0.000	0.000	0.000	0.000
62	A	62	GLU	-1	-0.792	-0.879	15.280	0.268	0.268	0.000	0.000	0.000	0.000
63	A	63	PRO	0	0.041	0.013	10.474	0.002	0.002	0.000	0.000	0.000	0.000
64	A	64	VAL	0	-0.006	-0.008	8.777	0.085	0.085	0.000	0.000	0.000	0.000
65	A	65	VAL	0	-0.003	0.004	3.915	-0.267	-0.129	0.000	-0.034	-0.103	0.000
66	A	66	SER	0	-0.034	-0.005	3.376	0.443	0.935	0.017	-0.170	-0.339	0.000
67	A	67	THR	0	-0.006	-0.024	2.132	-2.508	-1.025	5.315	-3.643	-3.155	-0.031
68	A	68	GLY	0	-0.028	-0.014	2.998	0.110	1.042	0.145	-0.324	-0.753	-0.001
69	A	69	LEU	0	-0.022	-0.007	3.849	-1.870	-1.722	0.006	-0.035	-0.119	0.000
70	A	70	PRO	0	0.036	0.039	7.323	0.073	0.073	0.000	0.000	0.000	0.000
71	A	71	LEU	0	0.038	-0.008	10.857	-0.024	-0.024	0.000	0.000	0.000	0.000
72	A	72	ALA	0	-0.057	-0.033	11.729	-0.099	-0.099	0.000	0.000	0.000	0.000
73	A	73	VAL	0	-0.011	0.010	13.730	0.007	0.007	0.000	0.000	0.000	0.000
74	A	74	GLU	-1	-0.813	-0.923	12.294	0.189	0.189	0.000	0.000	0.000	0.000
75	A	75	LEU	0	-0.025	-0.011	15.289	-0.003	-0.003	0.000	0.000	0.000	0.000
76	A	76	GLY	0	0.085	0.019	18.084	-0.027	-0.027	0.000	0.000	0.000	0.000
77	A	77	PRO	0	-0.029	0.002	19.716	0.014	0.014	0.000	0.000	0.000	0.000
78	A	78	GLY	0	-0.008	-0.018	20.724	0.000	0.000	0.000	0.000	0.000	0.000
79	A	79	MET	0	-0.044	0.005	20.766	0.022	0.022	0.000	0.000	0.000	0.000
80	A	80	LEU	0	0.020	0.016	23.486	0.007	0.007	0.000	0.000	0.000	0.000
81	A	81	ASN	0	-0.049	-0.023	26.997	-0.007	-0.007	0.000	0.000	0.000	0.000
82	A	82	GLY	0	-0.008	0.012	25.196	-0.001	-0.001	0.000	0.000	0.000	0.000
83	A	83	ILE	0	0.029	0.006	25.662	0.003	0.003	0.000	0.000	0.000	0.000
84	A	84	TYR	0	-0.066	-0.032	19.889	0.006	0.006	0.000	0.000	0.000	0.000
85	A	85	ASP	-1	-0.770	-0.840	20.894	0.325	0.325	0.000	0.000	0.000	0.000
86	A	86	GLY	0	-0.004	-0.048	22.177	0.004	0.004	0.000	0.000	0.000	0.000
87	A	87	ILE	0	-0.113	-0.076	16.345	0.022	0.022	0.000	0.000	0.000	0.000
88	A	88	GLN	0	0.018	0.017	16.538	0.066	0.066	0.000	0.000	0.000	0.000
89	A	89	ARG	1	0.935	0.952	17.299	-0.370	-0.370	0.000	0.000	0.000	0.000
90	A	90	PRO	0	0.013	0.017	18.292	-0.016	-0.016	0.000	0.000	0.000	0.000
91	A	91	LEU	0	0.016	-0.016	21.643	0.004	0.004	0.000	0.000	0.000	0.000
92	A	92	GLU	-1	-0.909	-0.945	24.398	0.110	0.110	0.000	0.000	0.000	0.000
93	A	93	ARG	1	0.863	0.886	21.021	-0.111	-0.111	0.000	0.000	0.000	0.000
94	A	94	ILE	0	0.004	0.008	20.453	0.000	0.000	0.000	0.000	0.000	0.000
95	A	95	ARG	1	1.005	1.016	23.108	-0.114	-0.114	0.000	0.000	0.000	0.000
96	A	96	GLU	-1	-0.858	-0.892	25.334	0.095	0.095	0.000	0.000	0.000	0.000
97	A	97	LYS	1	0.893	0.956	18.123	-0.188	-0.188	0.000	0.000	0.000	0.000
98	A	98	THR	0	-0.049	-0.028	23.134	0.003	0.003	0.000	0.000	0.000	0.000
99	A	99	GLY	0	-0.040	-0.012	25.875	-0.006	-0.006	0.000	0.000	0.000	0.000
100	A	100	ILE	0	-0.043	-0.038	28.956	0.005	0.005	0.000	0.000	0.000	0.000
101	A	101	TYR	0	-0.008	0.003	29.607	0.002	0.002	0.000	0.000	0.000	0.000
102	A	102	ILE	0	0.014	-0.002	23.709	0.003	0.003	0.000	0.000	0.000	0.000
103	A	103	THR	0	-0.016	0.002	22.003	0.000	0.000	0.000	0.000	0.000	0.000
104	A	104	ARG	1	0.758	0.859	19.704	-0.282	-0.282	0.000	0.000	0.000	0.000
105	A	105	GLY	0	0.059	0.021	16.897	-0.019	-0.019	0.000	0.000	0.000	0.000
106	A	106	VAL	0	-0.057	-0.011	16.958	-0.001	-0.001	0.000	0.000	0.000	0.000
107	A	107	VAL	0	-0.017	-0.010	12.054	0.031	0.031	0.000	0.000	0.000	0.000
108	A	108	VAL	0	-0.057	-0.019	15.146	-0.051	-0.051	0.000	0.000	0.000	0.000
109	A	109	HIS	0	0.018	0.000	10.962	0.058	0.058	0.000	0.000	0.000	0.000
110	A	110	ALA	0	0.003	0.018	15.017	-0.028	-0.028	0.000	0.000	0.000	0.000
111	A	111	LEU	0	-0.016	0.000	16.163	-0.022	-0.022	0.000	0.000	0.000	0.000
112	A	112	ASP	-1	-0.859	-0.932	16.747	0.053	0.053	0.000	0.000	0.000	0.000
113	A	113	ARG	1	0.739	0.827	11.289	-0.070	-0.070	0.000	0.000	0.000	0.000
114	A	114	GLU	-1	-0.928	-0.949	17.487	-0.021	-0.021	0.000	0.000	0.000	0.000
115	A	115	LYS	1	0.887	0.940	20.769	-0.049	-0.049	0.000	0.000	0.000	0.000
116	A	116	LYS	1	0.906	0.954	22.175	0.042	0.042	0.000	0.000	0.000	0.000
117	A	117	TRP	0	0.003	-0.014	21.702	0.011	0.011	0.000	0.000	0.000	0.000
118	A	118	ALA	0	0.019	0.009	25.417	-0.010	-0.010	0.000	0.000	0.000	0.000
119	A	119	TRP	0	-0.003	-0.012	24.115	0.007	0.007	0.000	0.000	0.000	0.000
120	A	120	THR	0	-0.021	-0.012	26.829	-0.002	-0.002	0.000	0.000	0.000	0.000
121	A	121	PRO	0	-0.022	0.000	27.301	0.005	0.005	0.000	0.000	0.000	0.000
122	A	122	MET	0	-0.067	-0.051	28.089	0.007	0.007	0.000	0.000	0.000	0.000
123	A	123	VAL	0	0.009	0.027	25.638	0.002	0.002	0.000	0.000	0.000	0.000
124	A	124	LYS	1	0.906	0.954	28.835	0.047	0.047	0.000	0.000	0.000	0.000
125	A	125	PRO	0	0.047	0.000	27.703	-0.001	-0.001	0.000	0.000	0.000	0.000
126	A	126	GLY	0	-0.054	-0.018	28.043	0.008	0.008	0.000	0.000	0.000	0.000
127	A	127	ASP	-1	-0.867	-0.934	28.283	-0.060	-0.060	0.000	0.000	0.000	0.000
128	A	128	GLU	-1	-0.874	-0.930	27.040	-0.101	-0.101	0.000	0.000	0.000	0.000
129	A	129	VAL	0	-0.003	0.003	22.829	0.011	0.011	0.000	0.000	0.000	0.000
130	A	130	ARG	1	0.935	0.935	24.076	0.013	0.013	0.000	0.000	0.000	0.000
131	A	131	GLY	0	0.057	0.021	21.773	0.001	0.001	0.000	0.000	0.000	0.000
132	A	132	GLY	0	-0.032	-0.029	22.347	0.007	0.007	0.000	0.000	0.000	0.000
133	A	133	MET	0	0.004	0.021	24.281	0.002	0.002	0.000	0.000	0.000	0.000
134	A	134	VAL	0	0.011	0.007	24.860	-0.001	-0.001	0.000	0.000	0.000	0.000
135	A	135	LEU	0	0.011	0.006	20.863	-0.008	-0.008	0.000	0.000	0.000	0.000
136	A	136	GLY	0	0.023	-0.010	25.327	-0.008	-0.008	0.000	0.000	0.000	0.000
137	A	137	THR	0	-0.021	-0.003	26.739	0.010	0.010	0.000	0.000	0.000	0.000
138	A	138	VAL	0	0.030	0.011	24.597	-0.009	-0.009	0.000	0.000	0.000	0.000
139	A	139	PRO	0	-0.040	0.004	27.616	0.007	0.007	0.000	0.000	0.000	0.000
140	A	140	GLU	-1	-0.779	-0.914	25.555	0.065	0.065	0.000	0.000	0.000	0.000
141	A	141	PHE	0	-0.060	-0.040	29.135	0.003	0.003	0.000	0.000	0.000	0.000
142	A	142	GLY	0	0.025	0.023	32.395	-0.005	-0.005	0.000	0.000	0.000	0.000
143	A	143	PHE	0	0.016	0.007	31.049	-0.003	-0.003	0.000	0.000	0.000	0.000
144	A	144	THR	0	-0.044	-0.021	31.048	-0.004	-0.004	0.000	0.000	0.000	0.000
145	A	145	HIS	0	0.012	0.060	23.638	0.002	0.002	0.000	0.000	0.000	0.000
146	A	146	LYS	1	0.945	0.973	26.755	-0.032	-0.032	0.000	0.000	0.000	0.000
147	A	147	ILE	0	-0.026	-0.002	20.916	0.007	0.007	0.000	0.000	0.000	0.000
148	A	148	LEU	0	-0.003	-0.003	21.789	-0.006	-0.006	0.000	0.000	0.000	0.000
149	A	149	VAL	0	-0.038	0.005	19.896	-0.010	-0.010	0.000	0.000	0.000	0.000
150	A	150	PRO	0	0.028	0.017	15.688	0.022	0.022	0.000	0.000	0.000	0.000
151	A	151	PRO	0	0.046	0.018	18.206	-0.019	-0.019	0.000	0.000	0.000	0.000
152	A	152	ASP	-1	-0.927	-0.976	16.704	0.109	0.109	0.000	0.000	0.000	0.000
153	A	153	VAL	0	-0.028	-0.004	15.739	-0.028	-0.028	0.000	0.000	0.000	0.000
154	A	154	ARG	1	0.883	0.919	18.408	0.085	0.085	0.000	0.000	0.000	0.000
155	A	155	GLY	0	0.020	0.026	20.469	-0.022	-0.022	0.000	0.000	0.000	0.000
156	A	156	ARG	1	0.866	0.935	22.776	0.118	0.118	0.000	0.000	0.000	0.000
157	A	157	VAL	0	0.017	0.020	23.290	-0.021	-0.021	0.000	0.000	0.000	0.000
158	A	158	LYS	1	0.922	0.975	20.335	0.258	0.258	0.000	0.000	0.000	0.000
159	A	159	GLU	-1	-0.957	-0.985	22.041	-0.193	-0.193	0.000	0.000	0.000	0.000
160	A	160	VAL	0	-0.012	-0.016	23.561	-0.004	-0.004	0.000	0.000	0.000	0.000
161	A	161	LYS	1	0.911	0.971	21.010	0.166	0.166	0.000	0.000	0.000	0.000
162	A	162	PRO	0	0.043	0.033	25.137	0.010	0.010	0.000	0.000	0.000	0.000
163	A	163	ALA	0	0.044	0.038	27.807	-0.001	-0.001	0.000	0.000	0.000	0.000
164	A	164	GLY	0	-0.007	0.003	28.425	-0.003	-0.003	0.000	0.000	0.000	0.000
165	A	165	GLU	-1	-0.972	-0.993	26.841	-0.018	-0.018	0.000	0.000	0.000	0.000
166	A	166	TYR	0	-0.082	-0.071	21.606	-0.010	-0.010	0.000	0.000	0.000	0.000
167	A	167	THR	0	0.063	0.042	18.083	0.011	0.011	0.000	0.000	0.000	0.000
168	A	168	VAL	0	0.032	-0.007	16.141	-0.015	-0.015	0.000	0.000	0.000	0.000
169	A	169	GLU	-1	-0.796	-0.894	11.998	-0.171	-0.171	0.000	0.000	0.000	0.000
170	A	170	GLU	-1	-0.908	-0.963	14.678	-0.171	-0.171	0.000	0.000	0.000	0.000
171	A	171	PRO	0	0.008	0.004	15.168	0.026	0.026	0.000	0.000	0.000	0.000
172	A	172	VAL	0	-0.006	-0.001	17.555	0.003	0.003	0.000	0.000	0.000	0.000
173	A	173	VAL	0	-0.004	0.008	19.797	0.011	0.011	0.000	0.000	0.000	0.000
174	A	174	VAL	0	0.024	0.028	18.069	-0.019	-0.019	0.000	0.000	0.000	0.000
175	A	175	LEU	0	0.008	-0.005	18.692	0.024	0.024	0.000	0.000	0.000	0.000
176	A	176	GLU	-1	-0.941	-0.988	20.089	-0.174	-0.174	0.000	0.000	0.000	0.000
177	A	177	ASP	-1	-0.944	-0.975	17.638	-0.281	-0.281	0.000	0.000	0.000	0.000
178	A	178	GLY	0	-0.060	-0.018	16.630	-0.040	-0.040	0.000	0.000	0.000	0.000
179	A	179	THR	0	-0.019	-0.012	14.401	-0.045	-0.045	0.000	0.000	0.000	0.000
180	A	180	GLU	-1	-0.921	-0.953	13.708	-0.367	-0.367	0.000	0.000	0.000	0.000
181	A	181	LEU	0	-0.039	-0.030	14.587	0.003	0.003	0.000	0.000	0.000	0.000
182	A	182	LYS	1	0.878	0.948	10.990	0.321	0.321	0.000	0.000	0.000	0.000
183	A	183	MET	0	-0.054	-0.010	16.883	0.016	0.016	0.000	0.000	0.000	0.000
184	A	184	TYR	0	-0.004	-0.008	11.507	0.036	0.036	0.000	0.000	0.000	0.000
185	A	185	HIS	0	-0.006	0.011	13.753	-0.018	-0.018	0.000	0.000	0.000	0.000
186	A	186	THR	0	0.015	0.006	10.060	0.014	0.014	0.000	0.000	0.000	0.000
187	A	187	TRP	0	0.016	-0.017	13.093	-0.042	-0.042	0.000	0.000	0.000	0.000
188	A	188	PRO	0	0.007	0.015	13.793	0.040	0.040	0.000	0.000	0.000	0.000
189	A	189	VAL	0	0.065	0.022	15.326	-0.056	-0.056	0.000	0.000	0.000	0.000
190	A	190	ARG	1	0.859	0.952	17.387	-0.494	-0.494	0.000	0.000	0.000	0.000
191	A	191	ARG	1	0.899	0.969	14.581	-0.313	-0.313	0.000	0.000	0.000	0.000
192	A	192	ALA	0	0.048	0.021	19.783	-0.007	-0.007	0.000	0.000	0.000	0.000
193	A	193	ARG	1	0.812	0.906	18.720	-0.133	-0.133	0.000	0.000	0.000	0.000
194	A	194	PRO	0	-0.009	-0.009	21.557	-0.010	-0.010	0.000	0.000	0.000	0.000
195	A	195	VAL	0	-0.003	0.005	24.689	-0.007	-0.007	0.000	0.000	0.000	0.000
196	A	196	GLN	0	-0.079	-0.043	27.993	-0.004	-0.004	0.000	0.000	0.000	0.000
197	A	197	ARG	1	0.944	0.958	30.452	-0.044	-0.044	0.000	0.000	0.000	0.000
198	A	198	LYS	1	0.911	0.969	30.138	-0.113	-0.113	0.000	0.000	0.000	0.000
199	A	199	LEU	0	-0.036	-0.035	34.475	-0.004	-0.004	0.000	0.000	0.000	0.000
200	A	200	ASP	-1	-0.881	-0.932	37.880	0.059	0.059	0.000	0.000	0.000	0.000
201	A	201	PRO	0	-0.013	-0.007	40.856	-0.001	-0.001	0.000	0.000	0.000	0.000
202	A	202	ASN	0	-0.006	-0.012	42.199	0.000	0.000	0.000	0.000	0.000	0.000
203	A	203	THR	0	0.016	-0.013	42.014	-0.004	-0.004	0.000	0.000	0.000	0.000
204	A	204	PRO	0	0.012	0.039	43.514	0.004	0.004	0.000	0.000	0.000	0.000
205	A	205	PHE	0	-0.004	-0.007	37.457	0.000	0.000	0.000	0.000	0.000	0.000
206	A	206	LEU	0	-0.070	-0.041	42.454	-0.001	-0.001	0.000	0.000	0.000	0.000
207	A	207	THR	0	0.046	0.012	43.131	0.003	0.003	0.000	0.000	0.000	0.000
208	A	208	GLY	0	0.001	0.013	44.251	0.001	0.001	0.000	0.000	0.000	0.000
209	A	209	MET	0	-0.083	-0.018	44.869	-0.002	-0.002	0.000	0.000	0.000	0.000
210	A	210	ARG	1	0.906	0.914	49.052	-0.041	-0.041	0.000	0.000	0.000	0.000
211	A	211	ILE	0	-0.021	-0.002	50.405	0.000	0.000	0.000	0.000	0.000	0.000
212	A	212	LEU	0	0.003	-0.004	45.198	0.001	0.001	0.000	0.000	0.000	0.000
213	A	213	ASP	-1	-0.794	-0.881	47.159	0.054	0.054	0.000	0.000	0.000	0.000
214	A	214	VAL	0	-0.058	-0.046	49.043	-0.001	-0.001	0.000	0.000	0.000	0.000
215	A	215	LEU	0	-0.019	-0.009	52.063	0.000	0.000	0.000	0.000	0.000	0.000
216	A	216	PHE	0	-0.073	-0.021	48.378	0.000	0.000	0.000	0.000	0.000	0.000
217	A	217	PRO	0	0.072	0.060	46.640	0.005	0.005	0.000	0.000	0.000	0.000
218	A	218	VAL	0	0.000	-0.003	41.338	0.002	0.002	0.000	0.000	0.000	0.000
219	A	219	ALA	0	0.050	0.030	41.475	-0.003	-0.003	0.000	0.000	0.000	0.000
220	A	220	MET	0	-0.067	-0.019	37.840	0.007	0.007	0.000	0.000	0.000	0.000
221	A	221	GLY	0	-0.018	-0.024	35.678	-0.001	-0.001	0.000	0.000	0.000	0.000
222	A	222	GLY	0	-0.025	-0.003	36.238	0.005	0.005	0.000	0.000	0.000	0.000
223	A	223	THR	0	0.017	-0.010	34.827	0.004	0.004	0.000	0.000	0.000	0.000
224	A	224	ALA	0	0.017	-0.002	37.986	-0.006	-0.006	0.000	0.000	0.000	0.000
225	A	225	ALA	0	0.010	0.020	38.861	0.006	0.006	0.000	0.000	0.000	0.000
226	A	226	ILE	0	-0.006	0.002	40.337	-0.007	-0.007	0.000	0.000	0.000	0.000
227	A	227	PRO	0	-0.005	0.021	41.393	0.006	0.006	0.000	0.000	0.000	0.000
228	A	228	GLY	0	0.001	-0.028	42.422	0.000	0.000	0.000	0.000	0.000	0.000
229	A	229	PRO	0	-0.012	0.019	43.299	0.004	0.004	0.000	0.000	0.000	0.000
230	A	230	PHE	0	0.056	-0.002	45.456	-0.002	-0.002	0.000	0.000	0.000	0.000
231	A	231	GLY	0	0.008	0.004	47.255	-0.002	-0.002	0.000	0.000	0.000	0.000
232	A	232	SER	0	0.021	-0.005	48.067	-0.003	-0.003	0.000	0.000	0.000	0.000
233	A	233	GLY	0	0.005	0.007	47.331	0.003	0.003	0.000	0.000	0.000	0.000
234	A	234	LYS	1	0.843	0.957	39.605	-0.108	-0.108	0.000	0.000	0.000	0.000
235	A	235	SER	0	0.144	0.054	41.233	0.001	0.001	0.000	0.000	0.000	0.000
236	A	236	VAL	0	0.035	0.032	42.277	0.000	0.000	0.000	0.000	0.000	0.000
237	A	237	THR	0	0.005	0.007	43.960	-0.003	-0.003	0.000	0.000	0.000	0.000
238	A	238	GLN	0	-0.049	-0.059	38.074	-0.001	-0.001	0.000	0.000	0.000	0.000
239	A	239	GLN	0	-0.016	-0.023	39.512	-0.004	-0.004	0.000	0.000	0.000	0.000
240	A	240	SER	0	-0.030	-0.027	40.788	-0.002	-0.002	0.000	0.000	0.000	0.000
241	A	241	LEU	0	0.016	0.019	39.873	-0.003	-0.003	0.000	0.000	0.000	0.000
242	A	242	ALA	0	0.008	0.008	36.911	-0.001	-0.001	0.000	0.000	0.000	0.000
243	A	243	LYS	1	0.899	0.941	38.484	-0.061	-0.061	0.000	0.000	0.000	0.000
244	A	244	TRP	0	-0.013	-0.022	41.013	-0.003	-0.003	0.000	0.000	0.000	0.000
245	A	245	SER	0	0.026	0.037	38.902	-0.002	-0.002	0.000	0.000	0.000	0.000
246	A	246	ASN	0	-0.016	0.020	40.425	0.001	0.001	0.000	0.000	0.000	0.000
247	A	247	ALA	0	0.009	-0.023	35.610	0.001	0.001	0.000	0.000	0.000	0.000
248	A	248	ASP	-1	-0.857	-0.925	33.699	0.048	0.048	0.000	0.000	0.000	0.000
249	A	249	VAL	0	-0.028	-0.006	28.896	-0.002	-0.002	0.000	0.000	0.000	0.000
250	A	250	VAL	0	0.015	0.015	32.124	0.002	0.002	0.000	0.000	0.000	0.000
251	A	251	VAL	0	-0.030	-0.003	26.712	0.003	0.003	0.000	0.000	0.000	0.000
252	A	252	TYR	0	0.037	0.019	29.640	-0.004	-0.004	0.000	0.000	0.000	0.000
253	A	253	VAL	0	0.006	0.002	27.033	0.006	0.006	0.000	0.000	0.000	0.000
254	A	254	GLY	0	0.043	0.019	28.960	-0.009	-0.009	0.000	0.000	0.000	0.000
255	A	255	SER	0	-0.024	-0.034	27.835	0.014	0.014	0.000	0.000	0.000	0.000
256	A	256	GLY	0	-0.003	0.023	29.797	0.000	0.000	0.000	0.000	0.000	0.000
257	A	257	GLU	-1	-0.784	-0.906	31.247	0.140	0.140	0.000	0.000	0.000	0.000
258	A	258	ARG	1	0.943	0.960	34.083	-0.104	-0.104	0.000	0.000	0.000	0.000
259	A	259	GLY	0	0.018	-0.003	34.502	-0.001	-0.001	0.000	0.000	0.000	0.000
260	A	260	ASN	0	0.017	-0.014	35.548	0.002	0.002	0.000	0.000	0.000	0.000
261	A	261	GLU	-1	-0.874	-0.915	36.999	0.105	0.105	0.000	0.000	0.000	0.000
262	A	262	MET	0	-0.063	-0.014	30.964	-0.001	-0.001	0.000	0.000	0.000	0.000
263	A	263	THR	0	0.003	-0.015	34.640	0.001	0.001	0.000	0.000	0.000	0.000
264	A	264	ASP	-1	-0.902	-0.945	35.841	0.087	0.087	0.000	0.000	0.000	0.000
265	A	265	VAL	0	-0.029	-0.004	33.498	-0.004	-0.004	0.000	0.000	0.000	0.000
266	A	266	LEU	0	-0.090	-0.054	30.599	-0.001	-0.001	0.000	0.000	0.000	0.000
267	A	267	VAL	0	-0.012	-0.002	34.155	-0.004	-0.004	0.000	0.000	0.000	0.000
268	A	268	GLU	-1	-0.862	-0.932	37.531	0.077	0.077	0.000	0.000	0.000	0.000
269	A	269	PHE	0	0.010	-0.012	34.982	-0.004	-0.004	0.000	0.000	0.000	0.000
270	A	270	PRO	0	-0.101	-0.049	34.603	-0.004	-0.004	0.000	0.000	0.000	0.000
271	A	271	GLU	-1	-0.879	-0.930	36.850	0.057	0.057	0.000	0.000	0.000	0.000
272	A	272	LEU	0	-0.111	-0.037	38.103	-0.004	-0.004	0.000	0.000	0.000	0.000
273	A	273	THR	0	-0.019	-0.026	40.136	-0.001	-0.001	0.000	0.000	0.000	0.000
274	A	274	ASP	-1	-0.831	-0.945	38.262	0.052	0.052	0.000	0.000	0.000	0.000
275	A	275	PRO	0	-0.014	0.006	40.840	-0.004	-0.004	0.000	0.000	0.000	0.000
276	A	276	LYS	1	0.890	0.947	38.493	-0.053	-0.053	0.000	0.000	0.000	0.000
277	A	277	THR	0	-0.049	-0.018	38.612	-0.003	-0.003	0.000	0.000	0.000	0.000
278	A	278	GLY	0	0.024	0.021	42.017	-0.003	-0.003	0.000	0.000	0.000	0.000
279	A	279	GLY	0	-0.009	-0.006	40.104	0.000	0.000	0.000	0.000	0.000	0.000
280	A	280	PRO	0	0.027	0.005	36.351	0.002	0.002	0.000	0.000	0.000	0.000
281	A	281	LEU	0	0.047	0.030	36.366	-0.001	-0.001	0.000	0.000	0.000	0.000
282	A	282	MET	0	0.059	0.037	32.147	0.005	0.005	0.000	0.000	0.000	0.000
283	A	283	HIS	1	0.791	0.905	31.706	-0.053	-0.053	0.000	0.000	0.000	0.000
284	A	284	ARG	1	0.860	0.928	31.366	-0.065	-0.065	0.000	0.000	0.000	0.000
285	A	285	THR	0	0.023	0.009	30.948	0.001	0.001	0.000	0.000	0.000	0.000
286	A	286	VAL	0	-0.033	0.000	24.355	0.000	0.000	0.000	0.000	0.000	0.000
287	A	287	LEU	0	0.015	-0.001	27.677	0.000	0.000	0.000	0.000	0.000	0.000
288	A	288	ILE	0	-0.044	-0.004	23.749	0.009	0.009	0.000	0.000	0.000	0.000
289	A	289	ALA	0	0.095	0.030	26.363	-0.010	-0.010	0.000	0.000	0.000	0.000
290	A	290	ASN	0	-0.031	-0.021	24.705	0.027	0.027	0.000	0.000	0.000	0.000
291	A	291	THR	0	0.068	0.026	28.426	-0.006	-0.006	0.000	0.000	0.000	0.000
292	A	292	SER	0	-0.048	-0.033	29.679	0.010	0.010	0.000	0.000	0.000	0.000
293	A	293	ASN	0	0.004	-0.003	30.000	0.011	0.011	0.000	0.000	0.000	0.000
294	A	294	MET	0	0.002	0.043	24.880	0.006	0.006	0.000	0.000	0.000	0.000
295	A	295	PRO	0	0.035	0.012	22.114	-0.008	-0.008	0.000	0.000	0.000	0.000
296	A	296	VAL	0	0.011	0.009	23.619	0.006	0.006	0.000	0.000	0.000	0.000
297	A	297	ALA	0	0.063	0.020	19.350	-0.011	-0.011	0.000	0.000	0.000	0.000
298	A	298	ALA	0	0.015	0.017	21.446	0.008	0.008	0.000	0.000	0.000	0.000
299	A	299	ARG	1	0.912	0.942	22.399	-0.249	-0.249	0.000	0.000	0.000	0.000
300	A	300	GLU	-1	-0.833	-0.915	22.858	0.328	0.328	0.000	0.000	0.000	0.000
301	A	301	ALA	0	0.058	0.019	20.237	-0.007	-0.007	0.000	0.000	0.000	0.000
302	A	302	SER	0	-0.015	0.005	22.247	-0.026	-0.026	0.000	0.000	0.000	0.000
303	A	303	ILE	0	0.054	0.024	24.734	-0.007	-0.007	0.000	0.000	0.000	0.000
304	A	304	TYR	0	-0.072	-0.054	21.956	-0.009	-0.009	0.000	0.000	0.000	0.000
305	A	305	VAL	0	0.006	0.014	18.917	-0.006	-0.006	0.000	0.000	0.000	0.000
306	A	306	GLY	0	0.028	0.010	21.421	-0.019	-0.019	0.000	0.000	0.000	0.000
307	A	307	VAL	0	0.023	0.024	24.437	-0.019	-0.019	0.000	0.000	0.000	0.000
308	A	308	THR	0	-0.013	-0.014	19.024	-0.006	-0.006	0.000	0.000	0.000	0.000
309	A	309	ILE	0	0.007	0.003	21.086	-0.022	-0.022	0.000	0.000	0.000	0.000
310	A	310	ALA	0	-0.009	-0.009	22.870	-0.020	-0.020	0.000	0.000	0.000	0.000
311	A	311	GLU	-1	-0.762	-0.879	23.889	0.174	0.174	0.000	0.000	0.000	0.000
312	A	312	TYR	0	-0.074	-0.082	21.099	-0.016	-0.016	0.000	0.000	0.000	0.000
313	A	313	PHE	0	0.046	0.003	23.659	-0.015	-0.015	0.000	0.000	0.000	0.000
314	A	314	ARG	1	0.857	0.947	26.066	-0.124	-0.124	0.000	0.000	0.000	0.000
315	A	315	ASP	-1	-0.815	-0.908	24.113	0.091	0.091	0.000	0.000	0.000	0.000
316	A	316	GLN	0	-0.046	-0.015	24.342	-0.018	-0.018	0.000	0.000	0.000	0.000
317	A	317	GLY	0	-0.058	-0.030	28.101	-0.008	-0.008	0.000	0.000	0.000	0.000
318	A	318	PHE	0	-0.006	0.016	29.864	-0.004	-0.004	0.000	0.000	0.000	0.000
319	A	319	SER	0	-0.034	-0.021	32.468	0.008	0.008	0.000	0.000	0.000	0.000
320	A	320	VAL	0	-0.027	-0.010	29.177	0.000	0.000	0.000	0.000	0.000	0.000
321	A	321	ALA	0	0.024	0.009	32.432	0.002	0.002	0.000	0.000	0.000	0.000
322	A	322	LEU	0	0.017	-0.001	28.628	0.005	0.005	0.000	0.000	0.000	0.000
323	A	323	MET	0	-0.032	0.002	32.193	-0.005	-0.005	0.000	0.000	0.000	0.000
324	A	324	ALA	0	0.013	-0.001	31.011	0.006	0.006	0.000	0.000	0.000	0.000
325	A	325	ASP	-1	-0.884	-0.922	32.604	0.112	0.112	0.000	0.000	0.000	0.000
326	A	326	SER	0	0.043	-0.004	34.014	0.003	0.003	0.000	0.000	0.000	0.000
327	A	327	THR	0	0.017	-0.020	33.205	0.013	0.013	0.000	0.000	0.000	0.000
328	A	328	SER	0	0.014	-0.002	33.577	0.008	0.008	0.000	0.000	0.000	0.000
329	A	329	ARG	1	0.887	0.973	32.976	-0.139	-0.139	0.000	0.000	0.000	0.000
330	A	330	TRP	0	-0.022	0.017	26.050	0.003	0.003	0.000	0.000	0.000	0.000
331	A	331	ALA	0	0.018	0.002	29.536	0.014	0.014	0.000	0.000	0.000	0.000
332	A	332	GLU	-1	-0.954	-0.978	31.377	0.186	0.186	0.000	0.000	0.000	0.000
333	A	333	ALA	0	0.028	0.011	26.972	0.007	0.007	0.000	0.000	0.000	0.000
334	A	334	LEU	0	-0.044	-0.019	26.018	0.017	0.017	0.000	0.000	0.000	0.000
335	A	335	ARG	1	0.885	0.947	27.858	-0.161	-0.161	0.000	0.000	0.000	0.000
336	A	336	GLU	-1	-0.887	-0.951	27.439	0.250	0.250	0.000	0.000	0.000	0.000
337	A	337	ILE	0	-0.019	0.000	22.441	0.009	0.009	0.000	0.000	0.000	0.000
338	A	338	SER	0	-0.029	-0.012	25.160	0.000	0.000	0.000	0.000	0.000	0.000
339	A	339	SER	0	0.037	0.013	27.004	-0.005	-0.005	0.000	0.000	0.000	0.000
340	A	340	ARG	1	0.937	0.992	21.445	-0.332	-0.332	0.000	0.000	0.000	0.000
341	A	341	LEU	0	-0.163	-0.080	20.764	0.016	0.016	0.000	0.000	0.000	0.000
342	A	342	GLU	-1	-0.980	-1.016	24.163	0.213	0.213	0.000	0.000	0.000	0.000
343	A	343	GLU	-1	-0.945	-0.949	25.688	0.260	0.260	0.000	0.000	0.000	0.000
344	A	344	MET	0	-0.057	-0.027	28.814	-0.006	-0.006	0.000	0.000	0.000	0.000
345	A	345	PRO	0	-0.005	-0.018	32.568	0.001	0.001	0.000	0.000	0.000	0.000
346	A	346	ALA	0	-0.011	0.000	34.199	-0.007	-0.007	0.000	0.000	0.000	0.000
347	A	347	GLU	-1	-1.006	-1.001	35.894	0.115	0.115	0.000	0.000	0.000	0.000
348	A	348	GLU	-1	-0.864	-0.932	38.921	0.108	0.108	0.000	0.000	0.000	0.000
349	A	349	GLY	0	-0.043	-0.029	37.033	0.005	0.005	0.000	0.000	0.000	0.000
350	A	350	TYR	0	0.015	-0.019	33.322	0.008	0.008	0.000	0.000	0.000	0.000
351	A	351	PRO	0	0.032	0.044	29.503	-0.006	-0.006	0.000	0.000	0.000	0.000
352	A	352	PRO	0	0.061	0.015	30.985	-0.004	-0.004	0.000	0.000	0.000	0.000
353	A	353	TYR	0	-0.059	-0.028	25.549	-0.006	-0.006	0.000	0.000	0.000	0.000
354	A	354	LEU	0	0.009	0.004	30.144	0.004	0.004	0.000	0.000	0.000	0.000
355	A	355	ALA	0	0.041	0.023	31.855	0.000	0.000	0.000	0.000	0.000	0.000
356	A	356	ALA	0	0.042	0.007	29.487	0.002	0.002	0.000	0.000	0.000	0.000
357	A	357	ARG	1	0.923	0.971	23.552	-0.291	-0.291	0.000	0.000	0.000	0.000
358	A	358	LEU	0	0.020	0.010	28.550	0.002	0.002	0.000	0.000	0.000	0.000
359	A	359	ALA	0	0.035	0.026	30.892	-0.008	-0.008	0.000	0.000	0.000	0.000
360	A	360	ALA	0	-0.022	-0.008	25.545	-0.002	-0.002	0.000	0.000	0.000	0.000
361	A	361	PHE	0	-0.039	-0.019	27.005	0.004	0.004	0.000	0.000	0.000	0.000
362	A	362	TYR	0	0.025	-0.004	28.071	-0.009	-0.009	0.000	0.000	0.000	0.000
363	A	363	GLU	-1	-0.932	-0.975	30.676	0.110	0.110	0.000	0.000	0.000	0.000
364	A	364	ARG	1	0.656	0.801	21.874	-0.248	-0.248	0.000	0.000	0.000	0.000
365	A	365	ALA	0	-0.025	0.006	28.919	-0.006	-0.006	0.000	0.000	0.000	0.000
366	A	366	GLY	0	0.011	0.007	32.025	-0.001	-0.001	0.000	0.000	0.000	0.000
367	A	367	LYS	1	0.880	0.924	33.064	-0.054	-0.054	0.000	0.000	0.000	0.000
368	A	368	VAL	0	-0.071	-0.033	30.419	0.001	0.001	0.000	0.000	0.000	0.000
369	A	369	ILE	0	0.033	0.027	32.917	-0.003	-0.003	0.000	0.000	0.000	0.000
370	A	370	THR	0	0.017	0.000	28.504	0.002	0.002	0.000	0.000	0.000	0.000
371	A	371	LEU	0	-0.012	-0.014	23.917	-0.006	-0.006	0.000	0.000	0.000	0.000
372	A	372	GLY	0	0.028	0.027	27.813	-0.009	-0.009	0.000	0.000	0.000	0.000
373	A	373	GLY	0	-0.074	-0.028	29.039	-0.007	-0.007	0.000	0.000	0.000	0.000
374	A	374	GLU	-1	-0.917	-0.957	31.917	0.023	0.023	0.000	0.000	0.000	0.000
375	A	375	GLU	-1	-0.839	-0.909	33.374	0.049	0.049	0.000	0.000	0.000	0.000
376	A	376	GLY	0	0.038	0.027	32.291	-0.002	-0.002	0.000	0.000	0.000	0.000
377	A	377	ALA	0	-0.082	-0.047	32.845	0.001	0.001	0.000	0.000	0.000	0.000
378	A	378	VAL	0	0.036	0.021	28.976	0.002	0.002	0.000	0.000	0.000	0.000
379	A	379	THR	0	-0.002	0.030	32.351	0.001	0.001	0.000	0.000	0.000	0.000
380	A	380	ILE	0	-0.030	-0.017	31.151	0.002	0.002	0.000	0.000	0.000	0.000
381	A	381	VAL	0	0.000	-0.008	34.796	-0.005	-0.005	0.000	0.000	0.000	0.000
382	A	382	GLY	0	0.010	0.021	35.571	0.005	0.005	0.000	0.000	0.000	0.000
383	A	383	ALA	0	-0.006	-0.013	36.396	-0.009	-0.009	0.000	0.000	0.000	0.000
384	A	384	VAL	0	0.009	-0.010	37.286	0.009	0.009	0.000	0.000	0.000	0.000
385	A	385	SER	0	-0.047	-0.030	38.919	-0.006	-0.006	0.000	0.000	0.000	0.000
386	A	386	PRO	0	0.082	0.067	40.103	0.005	0.005	0.000	0.000	0.000	0.000
387	A	387	PRO	0	-0.060	-0.051	41.647	-0.005	-0.005	0.000	0.000	0.000	0.000
388	A	388	GLY	0	0.016	0.026	44.468	-0.004	-0.004	0.000	0.000	0.000	0.000
389	A	389	GLY	0	-0.089	-0.043	46.056	-0.004	-0.004	0.000	0.000	0.000	0.000
390	A	390	ASP	-1	-0.857	-0.930	44.937	0.094	0.094	0.000	0.000	0.000	0.000
391	A	391	MET	0	-0.071	-0.041	44.715	0.005	0.005	0.000	0.000	0.000	0.000
392	A	392	SER	0	0.004	-0.012	44.884	0.000	0.000	0.000	0.000	0.000	0.000
393	A	393	GLU	-1	-0.835	-0.921	39.134	0.125	0.125	0.000	0.000	0.000	0.000
394	A	394	PRO	0	0.062	0.027	38.111	0.000	0.000	0.000	0.000	0.000	0.000
395	A	395	VAL	0	0.005	0.007	35.359	0.002	0.002	0.000	0.000	0.000	0.000
396	A	396	THR	0	0.021	0.021	37.815	0.002	0.002	0.000	0.000	0.000	0.000
397	A	397	GLN	0	0.040	0.023	40.737	0.001	0.001	0.000	0.000	0.000	0.000
398	A	398	SER	0	-0.018	-0.012	36.139	-0.001	-0.001	0.000	0.000	0.000	0.000
399	A	399	THR	0	-0.001	-0.034	36.949	0.002	0.002	0.000	0.000	0.000	0.000
400	A	400	LEU	0	-0.017	-0.002	37.879	-0.002	-0.002	0.000	0.000	0.000	0.000
401	A	401	ARG	1	0.847	0.954	37.344	-0.120	-0.120	0.000	0.000	0.000	0.000
402	A	402	ILE	0	-0.052	-0.042	34.769	-0.001	-0.001	0.000	0.000	0.000	0.000
403	A	403	VAL	0	-0.028	0.011	37.802	-0.002	-0.002	0.000	0.000	0.000	0.000
404	A	404	GLY	0	0.050	-0.013	39.555	-0.004	-0.004	0.000	0.000	0.000	0.000
405	A	405	ALA	0	0.014	-0.008	42.172	-0.006	-0.006	0.000	0.000	0.000	0.000
406	A	406	PHE	0	0.018	0.012	42.803	0.006	0.006	0.000	0.000	0.000	0.000
407	A	407	TRP	0	-0.004	-0.030	41.697	-0.003	-0.003	0.000	0.000	0.000	0.000
408	A	408	ARG	1	0.949	0.970	45.821	-0.066	-0.066	0.000	0.000	0.000	0.000
409	A	409	LEU	0	0.000	-0.001	44.811	-0.003	-0.003	0.000	0.000	0.000	0.000
410	A	410	ASP	-1	-0.869	-0.960	48.476	0.065	0.065	0.000	0.000	0.000	0.000
411	A	411	ALA	0	-0.003	0.003	50.856	-0.002	-0.002	0.000	0.000	0.000	0.000
412	A	412	SER	0	-0.029	0.000	52.320	-0.003	-0.003	0.000	0.000	0.000	0.000
413	A	413	LEU	0	-0.001	-0.006	54.053	-0.003	-0.003	0.000	0.000	0.000	0.000
414	A	414	ALA	0	0.063	0.033	52.273	-0.002	-0.002	0.000	0.000	0.000	0.000
415	A	415	PHE	0	-0.039	0.001	54.378	-0.002	-0.002	0.000	0.000	0.000	0.000
416	A	416	ARG	1	0.915	0.958	57.224	-0.049	-0.049	0.000	0.000	0.000	0.000
417	A	417	ARG	1	0.904	0.954	56.971	-0.045	-0.045	0.000	0.000	0.000	0.000
418	A	418	HIS	0	0.016	0.026	54.860	-0.002	-0.002	0.000	0.000	0.000	0.000
419	A	419	PHE	0	-0.030	-0.005	50.660	0.003	0.003	0.000	0.000	0.000	0.000
420	A	420	PRO	0	0.124	0.050	48.867	-0.002	-0.002	0.000	0.000	0.000	0.000
421	A	421	ALA	0	0.018	0.006	50.858	0.000	0.000	0.000	0.000	0.000	0.000
422	A	422	ILE	0	-0.010	-0.012	48.794	0.003	0.003	0.000	0.000	0.000	0.000
423	A	423	ASN	0	-0.006	-0.004	50.920	-0.003	-0.003	0.000	0.000	0.000	0.000
424	A	424	TRP	0	0.074	0.026	52.542	0.003	0.003	0.000	0.000	0.000	0.000
425	A	425	ASN	0	0.018	0.010	54.689	0.000	0.000	0.000	0.000	0.000	0.000
426	A	426	GLY	0	-0.067	-0.024	52.141	0.001	0.001	0.000	0.000	0.000	0.000
427	A	427	SER	0	-0.082	-0.068	49.093	0.004	0.004	0.000	0.000	0.000	0.000
428	A	428	TYR	0	0.063	0.022	44.546	-0.002	-0.002	0.000	0.000	0.000	0.000
429	A	429	SER	0	-0.024	-0.034	46.969	0.003	0.003	0.000	0.000	0.000	0.000
430	A	430	LEU	0	-0.031	-0.016	43.851	-0.002	-0.002	0.000	0.000	0.000	0.000
431	A	431	PHE	0	-0.044	0.028	40.549	-0.001	-0.001	0.000	0.000	0.000	0.000
432	A	432	THR	0	0.042	-0.002	46.277	-0.002	-0.002	0.000	0.000	0.000	0.000
433	A	433	SER	0	0.012	0.020	49.901	-0.003	-0.003	0.000	0.000	0.000	0.000
434	A	434	ALA	0	-0.005	-0.008	46.894	-0.002	-0.002	0.000	0.000	0.000	0.000
435	A	435	LEU	0	-0.025	-0.002	45.261	-0.001	-0.001	0.000	0.000	0.000	0.000
436	A	436	ASP	-1	-0.753	-0.875	49.071	0.040	0.040	0.000	0.000	0.000	0.000
437	A	437	PRO	0	-0.019	-0.006	50.827	-0.002	-0.002	0.000	0.000	0.000	0.000
438	A	438	TRP	0	0.080	0.042	47.048	-0.001	-0.001	0.000	0.000	0.000	0.000
439	A	439	TYR	0	0.002	-0.010	49.075	-0.001	-0.001	0.000	0.000	0.000	0.000
440	A	440	ARG	1	0.824	0.900	52.967	-0.033	-0.033	0.000	0.000	0.000	0.000
441	A	441	GLU	-1	-0.911	-0.949	52.555	0.027	0.027	0.000	0.000	0.000	0.000
442	A	442	ASN	0	-0.112	-0.063	49.830	-0.001	-0.001	0.000	0.000	0.000	0.000
443	A	443	VAL	0	-0.120	-0.050	52.634	0.000	0.000	0.000	0.000	0.000	0.000
444	A	444	ALA	0	-0.009	-0.024	55.101	-0.001	-0.001	0.000	0.000	0.000	0.000
445	A	445	GLU	-1	-0.890	-0.931	58.160	0.028	0.028	0.000	0.000	0.000	0.000
446	A	446	ASP	-1	-0.888	-0.948	59.937	0.028	0.028	0.000	0.000	0.000	0.000
447	A	447	TYR	0	0.035	0.013	52.654	0.000	0.000	0.000	0.000	0.000	0.000
448	A	448	PRO	0	-0.014	-0.021	55.615	0.001	0.001	0.000	0.000	0.000	0.000
449	A	449	GLU	-1	-0.745	-0.853	57.672	0.032	0.032	0.000	0.000	0.000	0.000
450	A	450	LEU	0	-0.031	-0.001	60.507	0.000	0.000	0.000	0.000	0.000	0.000
451	A	451	ARG	1	0.845	0.904	53.110	-0.042	-0.042	0.000	0.000	0.000	0.000
452	A	452	ASP	-1	-0.910	-0.946	57.993	0.042	0.042	0.000	0.000	0.000	0.000
453	A	453	ALA	0	-0.039	-0.037	59.992	0.000	0.000	0.000	0.000	0.000	0.000
454	A	454	ILE	0	-0.015	-0.009	59.358	0.000	0.000	0.000	0.000	0.000	0.000
455	A	455	SER	0	-0.036	-0.022	57.839	0.001	0.001	0.000	0.000	0.000	0.000
456	A	456	GLU	-1	-0.898	-0.956	59.669	0.039	0.039	0.000	0.000	0.000	0.000
457	A	457	LEU	0	-0.028	-0.013	63.041	0.000	0.000	0.000	0.000	0.000	0.000
458	A	458	LEU	0	-0.037	-0.003	58.419	0.000	0.000	0.000	0.000	0.000	0.000
459	A	459	GLN	0	-0.021	-0.003	60.407	0.002	0.002	0.000	0.000	0.000	0.000
460	A	460	ARG	1	0.950	0.984	62.596	-0.032	-0.032	0.000	0.000	0.000	0.000
461	A	461	GLU	-1	-0.889	-0.951	63.876	0.039	0.039	0.000	0.000	0.000	0.000
462	A	462	ALA	0	-0.055	-0.044	62.144	0.000	0.000	0.000	0.000	0.000	0.000
463	A	463	GLY	0	-0.004	-0.001	64.079	0.000	0.000	0.000	0.000	0.000	0.000
464	A	464	LEU	0	0.004	-0.009	66.497	-0.001	-0.001	0.000	0.000	0.000	0.000
465	A	465	GLN	0	-0.009	-0.012	66.402	-0.001	-0.001	0.000	0.000	0.000	0.000
466	A	466	GLU	-1	-0.934	-0.959	64.325	0.044	0.044	0.000	0.000	0.000	0.000
467	A	467	ILE	0	-0.075	-0.035	68.577	0.000	0.000	0.000	0.000	0.000	0.000
468	A	468	VAL	0	0.011	0.011	71.567	-0.001	-0.001	0.000	0.000	0.000	0.000
469	A	469	GLN	0	-0.041	-0.008	67.200	0.000	0.000	0.000	0.000	0.000	0.000
470	A	470	LEU	0	-0.065	-0.049	70.322	0.000	0.000	0.000	0.000	0.000	0.000
471	A	471	VAL	0	-0.073	-0.024	73.978	-0.001	-0.001	0.000	0.000	0.000	0.000
472	A	472	GLY	0	0.036	0.039	76.083	-0.001	-0.001	0.000	0.000	0.000	0.000
473	A	473	PRO	0	0.008	-0.015	75.398	0.000	0.000	0.000	0.000	0.000	0.000
474	A	474	ASP	-1	-0.893	-0.957	76.992	0.027	0.027	0.000	0.000	0.000	0.000
475	A	475	ALA	0	-0.079	-0.027	78.803	-0.001	-0.001	0.000	0.000	0.000	0.000
476	A	476	LEU	0	-0.040	0.002	74.412	0.000	0.000	0.000	0.000	0.000	0.000
477	A	477	GLN	0	0.019	-0.005	78.208	-0.001	-0.001	0.000	0.000	0.000	0.000
478	A	478	ASP	-1	-0.796	-0.923	78.194	0.024	0.024	0.000	0.000	0.000	0.000
479	A	479	ALA	0	-0.070	-0.040	75.556	0.000	0.000	0.000	0.000	0.000	0.000
480	A	480	GLU	-1	-0.894	-0.942	73.721	0.031	0.031	0.000	0.000	0.000	0.000
481	A	481	ARG	1	0.932	0.958	73.127	-0.025	-0.025	0.000	0.000	0.000	0.000
482	A	482	LEU	0	-0.021	0.012	72.718	0.000	0.000	0.000	0.000	0.000	0.000
483	A	483	VAL	0	0.020	-0.001	68.626	0.001	0.001	0.000	0.000	0.000	0.000
484	A	484	ILE	0	0.035	0.010	68.617	0.001	0.001	0.000	0.000	0.000	0.000
485	A	485	GLU	-1	-0.827	-0.888	68.409	0.032	0.032	0.000	0.000	0.000	0.000
486	A	486	VAL	0	0.006	0.004	66.524	0.000	0.000	0.000	0.000	0.000	0.000
487	A	487	GLY	0	0.038	0.020	64.546	0.001	0.001	0.000	0.000	0.000	0.000
488	A	488	ARG	1	0.735	0.838	63.793	-0.030	-0.030	0.000	0.000	0.000	0.000
489	A	489	ILE	0	0.015	0.017	64.145	0.001	0.001	0.000	0.000	0.000	0.000
490	A	490	ILE	0	-0.008	-0.001	59.955	0.000	0.000	0.000	0.000	0.000	0.000
491	A	491	ARG	1	0.854	0.945	59.845	-0.038	-0.038	0.000	0.000	0.000	0.000
492	A	492	GLU	-1	-0.904	-0.957	59.568	0.036	0.036	0.000	0.000	0.000	0.000
493	A	493	ASP	-1	-0.848	-0.945	60.853	0.034	0.034	0.000	0.000	0.000	0.000
494	A	494	PHE	0	-0.040	-0.034	56.018	0.000	0.000	0.000	0.000	0.000	0.000
495	A	495	LEU	0	-0.051	-0.021	55.522	0.002	0.002	0.000	0.000	0.000	0.000
496	A	496	GLN	0	-0.090	-0.034	54.639	0.001	0.001	0.000	0.000	0.000	0.000
497	A	497	GLN	0	0.015	0.011	50.865	-0.002	-0.002	0.000	0.000	0.000	0.000
498	A	498	ASN	0	-0.098	-0.058	52.759	0.004	0.004	0.000	0.000	0.000	0.000
499	A	499	ALA	0	0.075	0.026	48.202	0.000	0.000	0.000	0.000	0.000	0.000
500	A	500	TYR	0	-0.047	-0.035	48.241	0.000	0.000	0.000	0.000	0.000	0.000
501	A	501	HIS	0	-0.034	0.008	50.941	-0.001	-0.001	0.000	0.000	0.000	0.000
502	A	502	GLU	-1	-0.911	-0.964	52.055	0.034	0.034	0.000	0.000	0.000	0.000
503	A	503	VAL	0	-0.010	-0.003	52.648	-0.001	-0.001	0.000	0.000	0.000	0.000
504	A	504	ASP	-1	-0.727	-0.856	53.056	0.042	0.042	0.000	0.000	0.000	0.000
505	A	505	ALA	0	-0.029	0.001	48.980	0.002	0.002	0.000	0.000	0.000	0.000
506	A	506	TYR	0	-0.060	-0.024	47.058	0.002	0.002	0.000	0.000	0.000	0.000
507	A	507	SER	0	-0.001	-0.004	50.047	-0.003	-0.003	0.000	0.000	0.000	0.000
508	A	508	SER	0	-0.056	-0.034	50.526	0.002	0.002	0.000	0.000	0.000	0.000
509	A	509	MET	0	0.030	-0.003	50.189	0.000	0.000	0.000	0.000	0.000	0.000
510	A	510	LYS	1	0.999	1.014	52.908	-0.027	-0.027	0.000	0.000	0.000	0.000
511	A	511	LYS	1	0.886	0.963	55.256	-0.035	-0.035	0.000	0.000	0.000	0.000
512	A	512	ALA	0	-0.003	-0.009	54.271	0.000	0.000	0.000	0.000	0.000	0.000
513	A	513	TYR	0	0.019	0.004	56.323	0.000	0.000	0.000	0.000	0.000	0.000
514	A	514	GLY	0	0.003	-0.013	58.556	-0.001	-0.001	0.000	0.000	0.000	0.000
515	A	515	ILE	0	0.013	-0.014	58.221	-0.001	-0.001	0.000	0.000	0.000	0.000
516	A	516	MET	0	-0.006	0.018	56.947	0.000	0.000	0.000	0.000	0.000	0.000
517	A	517	LYS	1	0.902	0.951	61.506	-0.026	-0.026	0.000	0.000	0.000	0.000
518	A	518	MET	0	-0.034	-0.015	64.259	-0.001	-0.001	0.000	0.000	0.000	0.000
519	A	519	ILE	0	0.056	0.046	62.263	-0.001	-0.001	0.000	0.000	0.000	0.000
520	A	520	LEU	0	0.013	-0.005	63.796	-0.001	-0.001	0.000	0.000	0.000	0.000
521	A	521	ALA	0	-0.031	-0.001	67.500	-0.001	-0.001	0.000	0.000	0.000	0.000
522	A	522	PHE	0	0.040	0.004	69.668	-0.001	-0.001	0.000	0.000	0.000	0.000
523	A	523	TYR	0	-0.011	-0.003	69.187	0.000	0.000	0.000	0.000	0.000	0.000
524	A	524	LYS	1	0.965	0.962	69.082	-0.027	-0.027	0.000	0.000	0.000	0.000
525	A	525	GLU	-1	-0.920	-0.942	73.293	0.020	0.020	0.000	0.000	0.000	0.000
526	A	526	ALA	0	0.004	0.003	74.436	-0.001	-0.001	0.000	0.000	0.000	0.000
527	A	527	GLU	-1	-0.974	-0.993	73.251	0.026	0.026	0.000	0.000	0.000	0.000
528	A	528	ALA	0	-0.061	-0.032	76.481	0.000	0.000	0.000	0.000	0.000	0.000
529	A	529	ALA	0	-0.013	0.004	79.020	-0.001	-0.001	0.000	0.000	0.000	0.000
530	A	530	ILE	0	0.082	0.032	78.426	-0.001	-0.001	0.000	0.000	0.000	0.000
531	A	531	LYS	1	0.910	0.966	80.503	-0.022	-0.022	0.000	0.000	0.000	0.000
532	A	532	ARG	1	0.827	0.916	81.785	-0.020	-0.020	0.000	0.000	0.000	0.000
533	A	533	GLY	0	-0.026	-0.005	85.034	-0.001	-0.001	0.000	0.000	0.000	0.000
534	A	534	VAL	0	-0.037	-0.008	82.434	0.000	0.000	0.000	0.000	0.000	0.000
535	A	535	SER	0	0.044	0.021	83.068	0.001	0.001	0.000	0.000	0.000	0.000
536	A	536	ILE	0	0.040	0.006	77.176	0.000	0.000	0.000	0.000	0.000	0.000
537	A	537	ASP	-1	-0.884	-0.944	78.201	0.024	0.024	0.000	0.000	0.000	0.000
538	A	538	GLU	-1	-0.952	-0.977	79.496	0.020	0.020	0.000	0.000	0.000	0.000
539	A	539	ILE	0	-0.019	-0.015	75.750	0.000	0.000	0.000	0.000	0.000	0.000
540	A	540	LEU	0	-0.063	-0.039	73.193	0.000	0.000	0.000	0.000	0.000	0.000
541	A	541	GLN	0	-0.032	-0.008	75.915	0.000	0.000	0.000	0.000	0.000	0.000
542	A	542	LEU	0	-0.038	-0.005	75.831	0.000	0.000	0.000	0.000	0.000	0.000
543	A	543	PRO	0	0.035	0.004	74.640	0.001	0.001	0.000	0.000	0.000	0.000
544	A	544	VAL	0	-0.019	-0.002	71.446	0.000	0.000	0.000	0.000	0.000	0.000
545	A	545	LEU	0	0.040	0.017	70.405	0.001	0.001	0.000	0.000	0.000	0.000
546	A	546	GLU	-1	-0.897	-0.952	68.615	0.028	0.028	0.000	0.000	0.000	0.000
547	A	547	ARG	1	0.859	0.950	67.755	-0.022	-0.022	0.000	0.000	0.000	0.000
548	A	548	ILE	0	0.036	0.029	65.024	0.000	0.000	0.000	0.000	0.000	0.000
549	A	549	GLY	0	0.105	0.058	64.237	0.001	0.001	0.000	0.000	0.000	0.000
550	A	550	ARG	1	0.803	0.890	63.072	-0.030	-0.030	0.000	0.000	0.000	0.000
551	A	551	ALA	0	0.058	0.046	62.351	0.000	0.000	0.000	0.000	0.000	0.000
552	A	552	ARG	1	0.849	0.938	57.450	-0.039	-0.039	0.000	0.000	0.000	0.000
553	A	553	TYR	0	-0.035	-0.039	57.298	0.002	0.002	0.000	0.000	0.000	0.000
554	A	554	VAL	0	-0.004	0.005	59.290	0.000	0.000	0.000	0.000	0.000	0.000
555	A	555	SER	0	0.016	0.003	56.897	0.001	0.001	0.000	0.000	0.000	0.000
556	A	556	GLU	-1	-0.779	-0.874	53.203	0.034	0.034	0.000	0.000	0.000	0.000
557	A	557	GLU	-1	-0.924	-0.978	53.904	0.027	0.027	0.000	0.000	0.000	0.000
558	A	558	GLU	-1	-0.942	-0.972	57.743	0.022	0.022	0.000	0.000	0.000	0.000
559	A	559	PHE	0	0.001	0.014	59.067	0.000	0.000	0.000	0.000	0.000	0.000
560	A	560	PRO	0	-0.028	-0.027	59.379	0.000	0.000	0.000	0.000	0.000	0.000
561	A	561	ALA	0	0.061	0.031	62.299	0.000	0.000	0.000	0.000	0.000	0.000
562	A	562	TYR	0	-0.003	-0.002	63.673	0.000	0.000	0.000	0.000	0.000	0.000
563	A	563	PHE	0	-0.053	-0.020	63.184	0.000	0.000	0.000	0.000	0.000	0.000
564	A	564	GLU	-1	-0.938	-0.967	65.263	0.018	0.018	0.000	0.000	0.000	0.000
565	A	565	GLU	-1	-0.935	-0.969	67.907	0.018	0.018	0.000	0.000	0.000	0.000
566	A	566	ALA	0	0.041	0.010	67.732	0.000	0.000	0.000	0.000	0.000	0.000
567	A	567	MET	0	-0.050	-0.024	66.715	0.000	0.000	0.000	0.000	0.000	0.000
568	A	568	LYS	1	0.874	0.931	70.108	-0.018	-0.018	0.000	0.000	0.000	0.000
569	A	569	GLU	-1	-0.947	-0.969	72.723	0.020	0.020	0.000	0.000	0.000	0.000
570	A	570	ILE	0	-0.007	0.002	69.538	0.000	0.000	0.000	0.000	0.000	0.000
571	A	571	GLN	0	-0.035	-0.020	73.875	0.000	0.000	0.000	0.000	0.000	0.000
572	A	572	GLY	0	-0.010	-0.006	76.750	0.000	0.000	0.000	0.000	0.000	0.000
573	A	573	ALA	0	0.013	0.009	76.883	0.000	0.000	0.000	0.000	0.000	0.000
574	A	574	PHE	0	0.062	0.033	74.414	0.000	0.000	0.000	0.000	0.000	0.000
575	A	575	LYS	1	0.848	0.922	79.395	-0.017	-0.017	0.000	0.000	0.000	0.000
576	A	576	ALA	0	-0.038	-0.017	81.926	-0.001	-0.001	0.000	0.000	0.000	0.000
577	A	577	LEU	0	-0.014	0.022	80.319	0.000	0.000	0.000	0.000	0.000	0.000
578	A	578	ALA	0	-0.015	-0.009	84.090	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)