FMO DATABASE

FMODB ID: QN1LY

Calculation Name: 3DHU-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3DHU

Chain ID: A

ChEMBL ID:

UniProt ID: F9USZ1

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	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	422
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-8020820.792063
FMO2-HF: Nuclear repulsion	7853242.441882
FMO2-HF: Total energy	-167578.350181
FMO2-MP2: Total energy	-168072.098927

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:6:GLN)

Summations of interaction energy for fragment #1(A:6:GLN)

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.
-41.817	-34.098	15.154	-8.074	-14.799	-0.032

Interaction energy analysis for fragmet #1(A:6:GLN)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.037 / 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	8	GLN	0	-0.001	-0.010	3.039	-4.696	-1.794	0.017	-1.310	-1.608	0.004
4	A	9	LEU	0	0.108	0.069	2.829	-1.138	-0.059	0.198	-0.318	-0.960	0.000
5	A	10	ARG	1	0.765	0.884	5.285	2.008	2.008	0.000	0.000	0.000	0.000
6	A	11	ASN	0	-0.109	-0.062	7.857	0.759	0.759	0.000	0.000	0.000	0.000
7	A	12	GLU	-1	-0.937	-0.961	7.410	-1.964	-1.964	0.000	0.000	0.000	0.000
8	A	13	MET	0	-0.073	-0.039	10.515	-0.043	-0.043	0.000	0.000	0.000	0.000
9	A	14	ILE	0	-0.001	0.005	9.934	0.023	0.023	0.000	0.000	0.000	0.000
10	A	15	TYR	0	0.003	-0.025	13.916	0.128	0.128	0.000	0.000	0.000	0.000
11	A	16	SER	0	-0.048	-0.003	17.421	0.016	0.016	0.000	0.000	0.000	0.000
12	A	17	VAL	0	0.002	-0.015	18.843	0.087	0.087	0.000	0.000	0.000	0.000
13	A	18	PHE	0	0.025	0.013	22.137	-0.024	-0.024	0.000	0.000	0.000	0.000
14	A	19	VAL	0	-0.015	-0.015	24.497	0.040	0.040	0.000	0.000	0.000	0.000
15	A	20	ARG	1	0.775	0.893	26.828	0.446	0.446	0.000	0.000	0.000	0.000
16	A	21	ASN	0	0.038	0.012	28.685	0.060	0.060	0.000	0.000	0.000	0.000
17	A	22	TYR	0	-0.040	-0.016	25.211	0.003	0.003	0.000	0.000	0.000	0.000
18	A	23	SER	0	-0.015	-0.014	28.767	0.026	0.026	0.000	0.000	0.000	0.000
19	A	24	GLU	-1	-0.885	-0.964	32.096	-0.289	-0.289	0.000	0.000	0.000	0.000
20	A	25	ALA	0	-0.062	-0.026	34.673	0.005	0.005	0.000	0.000	0.000	0.000
21	A	26	GLY	0	-0.004	0.015	31.436	0.005	0.005	0.000	0.000	0.000	0.000
22	A	27	ASN	0	0.029	0.013	30.978	-0.019	-0.019	0.000	0.000	0.000	0.000
23	A	28	PHE	0	0.090	0.011	25.217	-0.021	-0.021	0.000	0.000	0.000	0.000
24	A	29	ALA	0	-0.009	0.010	28.275	-0.013	-0.013	0.000	0.000	0.000	0.000
25	A	30	GLY	0	0.001	0.005	30.586	0.006	0.006	0.000	0.000	0.000	0.000
26	A	31	VAL	0	0.013	0.005	23.944	-0.007	-0.007	0.000	0.000	0.000	0.000
27	A	32	THR	0	0.002	-0.026	26.213	-0.009	-0.009	0.000	0.000	0.000	0.000
28	A	33	ALA	0	-0.071	-0.030	27.230	0.010	0.010	0.000	0.000	0.000	0.000
29	A	34	ASP	-1	-0.814	-0.872	27.452	-0.381	-0.381	0.000	0.000	0.000	0.000
30	A	35	LEU	0	-0.014	-0.002	21.849	-0.024	-0.024	0.000	0.000	0.000	0.000
31	A	36	GLN	0	-0.058	-0.025	23.322	-0.009	-0.009	0.000	0.000	0.000	0.000
32	A	37	ARG	1	0.827	0.889	24.574	0.481	0.481	0.000	0.000	0.000	0.000
33	A	38	ILE	0	0.023	0.012	19.844	-0.021	-0.021	0.000	0.000	0.000	0.000
34	A	39	LYS	1	0.929	0.967	17.219	0.454	0.454	0.000	0.000	0.000	0.000
35	A	40	ASP	-1	-0.865	-0.944	20.249	-0.358	-0.358	0.000	0.000	0.000	0.000
36	A	41	LEU	0	-0.085	-0.024	20.793	0.021	0.021	0.000	0.000	0.000	0.000
37	A	42	GLY	0	-0.024	-0.028	18.361	-0.007	-0.007	0.000	0.000	0.000	0.000
38	A	43	THR	0	-0.061	-0.031	16.061	-0.098	-0.098	0.000	0.000	0.000	0.000
39	A	44	ASP	-1	-0.819	-0.897	11.387	-1.010	-1.010	0.000	0.000	0.000	0.000
40	A	45	ILE	0	-0.024	-0.020	8.567	0.028	0.028	0.000	0.000	0.000	0.000
41	A	46	LEU	0	0.015	-0.003	13.181	0.007	0.007	0.000	0.000	0.000	0.000
42	A	47	TRP	0	-0.022	-0.021	14.501	-0.083	-0.083	0.000	0.000	0.000	0.000
43	A	48	LEU	0	-0.051	-0.023	16.448	0.089	0.089	0.000	0.000	0.000	0.000
44	A	49	LEU	0	0.020	-0.005	19.263	-0.051	-0.051	0.000	0.000	0.000	0.000
45	A	50	PRO	0	-0.028	0.006	21.042	0.035	0.035	0.000	0.000	0.000	0.000
46	A	51	ILE	0	0.012	-0.001	22.675	0.044	0.044	0.000	0.000	0.000	0.000
47	A	52	ASN	0	-0.030	-0.001	24.159	0.008	0.008	0.000	0.000	0.000	0.000
48	A	53	PRO	0	-0.020	-0.014	27.160	-0.006	-0.006	0.000	0.000	0.000	0.000
49	A	54	ILE	0	0.007	0.030	28.880	-0.012	-0.012	0.000	0.000	0.000	0.000
50	A	55	GLY	0	-0.008	0.007	31.000	0.025	0.025	0.000	0.000	0.000	0.000
51	A	56	GLU	-1	-0.967	-0.988	33.026	-0.244	-0.244	0.000	0.000	0.000	0.000
52	A	57	VAL	0	-0.027	-0.026	36.679	0.007	0.007	0.000	0.000	0.000	0.000
53	A	58	ASN	0	-0.053	-0.038	35.093	-0.017	-0.017	0.000	0.000	0.000	0.000
54	A	59	ARG	1	0.873	0.947	34.147	0.288	0.288	0.000	0.000	0.000	0.000
55	A	60	LYS	1	0.908	0.965	30.050	0.418	0.418	0.000	0.000	0.000	0.000
56	A	61	GLY	0	0.006	0.002	33.982	-0.015	-0.015	0.000	0.000	0.000	0.000
57	A	62	THR	0	-0.094	-0.094	36.342	0.008	0.008	0.000	0.000	0.000	0.000
58	A	63	LEU	0	-0.053	-0.033	33.486	0.014	0.014	0.000	0.000	0.000	0.000
59	A	64	GLY	0	0.048	0.036	32.500	-0.004	-0.004	0.000	0.000	0.000	0.000
60	A	65	SER	0	0.027	0.019	26.581	-0.024	-0.024	0.000	0.000	0.000	0.000
61	A	66	PRO	0	0.007	-0.009	24.679	0.015	0.015	0.000	0.000	0.000	0.000
62	A	67	TYR	0	-0.049	-0.057	19.557	0.000	0.000	0.000	0.000	0.000	0.000
63	A	68	ALA	0	0.003	0.015	24.698	0.001	0.001	0.000	0.000	0.000	0.000
64	A	69	ILE	0	0.003	0.002	23.370	0.030	0.030	0.000	0.000	0.000	0.000
65	A	70	LYS	1	0.920	0.968	27.625	0.260	0.260	0.000	0.000	0.000	0.000
66	A	71	ASP	-1	-0.843	-0.945	29.224	-0.275	-0.275	0.000	0.000	0.000	0.000
67	A	72	TYR	0	0.024	0.001	23.254	-0.001	-0.001	0.000	0.000	0.000	0.000
68	A	73	ARG	1	0.864	0.928	24.982	0.240	0.240	0.000	0.000	0.000	0.000
69	A	74	GLY	0	0.033	0.041	27.168	0.020	0.020	0.000	0.000	0.000	0.000
70	A	75	ILE	0	-0.031	-0.026	26.679	-0.035	-0.035	0.000	0.000	0.000	0.000
71	A	76	ASN	0	-0.001	-0.014	28.732	0.055	0.055	0.000	0.000	0.000	0.000
72	A	77	PRO	0	0.036	0.014	30.590	-0.001	-0.001	0.000	0.000	0.000	0.000
73	A	78	GLU	-1	-0.833	-0.916	32.006	-0.368	-0.368	0.000	0.000	0.000	0.000
74	A	79	TYR	0	-0.048	-0.023	26.233	0.003	0.003	0.000	0.000	0.000	0.000
75	A	80	GLY	0	0.021	0.025	30.987	0.000	0.000	0.000	0.000	0.000	0.000
76	A	81	THR	0	-0.034	-0.030	32.480	0.005	0.005	0.000	0.000	0.000	0.000
77	A	82	LEU	0	0.057	0.017	27.205	-0.016	-0.016	0.000	0.000	0.000	0.000
78	A	83	ALA	0	-0.005	0.003	28.744	-0.013	-0.013	0.000	0.000	0.000	0.000
79	A	84	ASP	-1	-0.843	-0.924	29.774	-0.272	-0.272	0.000	0.000	0.000	0.000
80	A	85	PHE	0	0.000	0.001	21.190	-0.014	-0.014	0.000	0.000	0.000	0.000
81	A	86	LYS	1	0.926	0.960	25.051	0.234	0.234	0.000	0.000	0.000	0.000
82	A	87	ALA	0	0.008	0.005	25.567	-0.001	-0.001	0.000	0.000	0.000	0.000
83	A	88	LEU	0	-0.009	0.008	22.039	-0.004	-0.004	0.000	0.000	0.000	0.000
84	A	89	THR	0	0.021	-0.003	20.577	-0.017	-0.017	0.000	0.000	0.000	0.000
85	A	90	ASP	-1	-0.910	-0.946	21.228	-0.286	-0.286	0.000	0.000	0.000	0.000
86	A	91	ARG	1	0.932	0.977	23.266	0.308	0.308	0.000	0.000	0.000	0.000
87	A	92	ALA	0	0.021	-0.004	19.107	0.005	0.005	0.000	0.000	0.000	0.000
88	A	93	HIS	1	0.818	0.895	16.855	0.507	0.507	0.000	0.000	0.000	0.000
89	A	94	GLU	-1	-0.963	-0.957	19.552	-0.184	-0.184	0.000	0.000	0.000	0.000
90	A	95	LEU	0	-0.076	-0.041	21.157	0.027	0.027	0.000	0.000	0.000	0.000
91	A	96	GLY	0	-0.040	-0.024	17.176	-0.010	-0.010	0.000	0.000	0.000	0.000
92	A	97	MET	0	-0.086	-0.024	15.288	-0.063	-0.063	0.000	0.000	0.000	0.000
93	A	98	LYS	1	0.880	0.937	9.023	1.063	1.063	0.000	0.000	0.000	0.000
94	A	99	VAL	0	0.008	-0.003	14.117	-0.051	-0.051	0.000	0.000	0.000	0.000
95	A	100	MET	0	-0.020	0.010	9.654	-0.025	-0.025	0.000	0.000	0.000	0.000
96	A	101	LEU	0	0.013	0.000	14.824	0.093	0.093	0.000	0.000	0.000	0.000
97	A	102	ASP	-1	-0.710	-0.852	15.960	-1.226	-1.226	0.000	0.000	0.000	0.000
98	A	103	ILE	0	-0.025	-0.012	15.966	0.117	0.117	0.000	0.000	0.000	0.000
99	A	104	VAL	0	0.014	0.007	17.605	-0.079	-0.079	0.000	0.000	0.000	0.000
100	A	105	TYR	0	-0.001	-0.015	18.092	0.064	0.064	0.000	0.000	0.000	0.000
101	A	106	ASN	0	0.034	0.046	20.415	0.057	0.057	0.000	0.000	0.000	0.000
102	A	107	HIS	0	0.058	0.048	21.757	0.060	0.060	0.000	0.000	0.000	0.000
103	A	108	THR	0	0.012	0.026	24.796	-0.022	-0.022	0.000	0.000	0.000	0.000
104	A	109	SER	0	-0.016	-0.011	27.596	0.001	0.001	0.000	0.000	0.000	0.000
105	A	110	PRO	0	0.004	0.004	30.786	0.008	0.008	0.000	0.000	0.000	0.000
106	A	111	ASP	-1	-0.786	-0.878	33.854	-0.265	-0.265	0.000	0.000	0.000	0.000
107	A	112	SER	0	-0.029	-0.032	30.352	0.016	0.016	0.000	0.000	0.000	0.000
108	A	113	VAL	0	0.032	0.010	31.144	0.015	0.015	0.000	0.000	0.000	0.000
109	A	114	LEU	0	0.011	-0.005	26.470	0.018	0.018	0.000	0.000	0.000	0.000
110	A	115	ALA	0	0.027	0.036	31.037	0.016	0.016	0.000	0.000	0.000	0.000
111	A	116	THR	0	-0.111	-0.046	33.184	0.021	0.021	0.000	0.000	0.000	0.000
112	A	117	GLU	-1	-0.987	-1.005	33.974	-0.167	-0.167	0.000	0.000	0.000	0.000
113	A	118	HIS	1	0.830	0.920	31.333	0.191	0.191	0.000	0.000	0.000	0.000
114	A	119	PRO	0	0.068	0.046	32.181	-0.014	-0.014	0.000	0.000	0.000	0.000
115	A	120	GLU	-1	-0.881	-0.956	32.718	-0.164	-0.164	0.000	0.000	0.000	0.000
116	A	121	TRP	0	-0.023	-0.013	28.134	-0.008	-0.008	0.000	0.000	0.000	0.000
117	A	122	PHE	0	-0.012	0.008	28.355	-0.028	-0.028	0.000	0.000	0.000	0.000
118	A	123	TYR	0	-0.026	-0.001	25.555	0.008	0.008	0.000	0.000	0.000	0.000
119	A	124	HIS	0	-0.035	-0.032	30.990	-0.004	-0.004	0.000	0.000	0.000	0.000
120	A	125	ASP	-1	-0.902	-0.957	34.723	-0.196	-0.196	0.000	0.000	0.000	0.000
121	A	126	ALA	0	-0.036	-0.025	36.576	0.010	0.010	0.000	0.000	0.000	0.000
122	A	127	ASP	-1	-0.973	-0.983	40.187	-0.143	-0.143	0.000	0.000	0.000	0.000
123	A	128	GLY	0	-0.048	-0.021	38.823	0.006	0.006	0.000	0.000	0.000	0.000
124	A	129	GLN	0	-0.057	-0.016	38.208	-0.008	-0.008	0.000	0.000	0.000	0.000
125	A	130	LEU	0	0.049	0.031	32.936	-0.006	-0.006	0.000	0.000	0.000	0.000
126	A	131	THR	0	-0.012	-0.016	31.505	-0.005	-0.005	0.000	0.000	0.000	0.000
127	A	132	ASN	0	-0.001	-0.003	29.335	0.002	0.002	0.000	0.000	0.000	0.000
128	A	133	LYS	1	0.904	0.972	22.799	0.490	0.490	0.000	0.000	0.000	0.000
129	A	134	VAL	0	-0.021	0.007	24.972	0.004	0.004	0.000	0.000	0.000	0.000
130	A	135	GLY	0	0.020	0.008	28.354	0.010	0.010	0.000	0.000	0.000	0.000
131	A	136	ASP	-1	-0.905	-0.971	29.339	-0.383	-0.383	0.000	0.000	0.000	0.000
132	A	137	TRP	0	-0.040	-0.009	22.132	0.000	0.000	0.000	0.000	0.000	0.000
133	A	138	SER	0	0.002	-0.009	29.533	0.001	0.001	0.000	0.000	0.000	0.000
134	A	139	ASP	-1	-0.872	-0.943	29.921	-0.405	-0.405	0.000	0.000	0.000	0.000
135	A	140	VAL	0	-0.056	-0.027	26.707	0.002	0.002	0.000	0.000	0.000	0.000
136	A	141	LYS	1	0.856	0.919	29.304	0.307	0.307	0.000	0.000	0.000	0.000
137	A	142	ASP	-1	-0.794	-0.917	26.371	-0.434	-0.434	0.000	0.000	0.000	0.000
138	A	143	LEU	0	-0.044	-0.022	23.779	0.032	0.032	0.000	0.000	0.000	0.000
139	A	144	ASP	-1	-0.835	-0.933	25.113	-0.261	-0.261	0.000	0.000	0.000	0.000
140	A	145	TYR	0	-0.081	-0.093	20.519	0.014	0.014	0.000	0.000	0.000	0.000
141	A	146	GLY	0	0.017	0.014	23.490	0.021	0.021	0.000	0.000	0.000	0.000
142	A	147	HIS	0	-0.044	-0.010	25.901	0.044	0.044	0.000	0.000	0.000	0.000
143	A	148	HIS	0	0.002	-0.011	22.229	-0.003	-0.003	0.000	0.000	0.000	0.000
144	A	149	GLU	-1	-0.928	-0.970	25.007	-0.109	-0.109	0.000	0.000	0.000	0.000
145	A	150	LEU	0	-0.013	0.012	23.635	-0.007	-0.007	0.000	0.000	0.000	0.000
146	A	151	TRP	0	-0.014	-0.022	19.318	-0.030	-0.030	0.000	0.000	0.000	0.000
147	A	152	GLN	0	-0.007	-0.021	21.859	-0.010	-0.010	0.000	0.000	0.000	0.000
148	A	153	TYR	0	0.038	0.026	23.830	0.008	0.008	0.000	0.000	0.000	0.000
149	A	154	GLN	0	0.022	0.002	20.431	0.005	0.005	0.000	0.000	0.000	0.000
150	A	155	ILE	0	0.001	-0.003	18.141	-0.057	-0.057	0.000	0.000	0.000	0.000
151	A	156	ASP	-1	-0.872	-0.935	20.237	-0.163	-0.163	0.000	0.000	0.000	0.000
152	A	157	THR	0	-0.044	-0.012	22.126	0.016	0.016	0.000	0.000	0.000	0.000
153	A	158	LEU	0	-0.016	0.006	16.191	-0.013	-0.013	0.000	0.000	0.000	0.000
154	A	159	LEU	0	-0.015	0.000	18.446	-0.003	-0.003	0.000	0.000	0.000	0.000
155	A	160	TYR	0	-0.024	-0.001	20.310	0.027	0.027	0.000	0.000	0.000	0.000
156	A	161	TRP	0	0.031	0.004	19.787	0.016	0.016	0.000	0.000	0.000	0.000
157	A	162	SER	0	0.032	0.025	15.813	-0.042	-0.042	0.000	0.000	0.000	0.000
158	A	163	GLN	0	-0.129	-0.047	18.252	0.053	0.053	0.000	0.000	0.000	0.000
159	A	164	PHE	0	-0.081	-0.043	20.428	0.036	0.036	0.000	0.000	0.000	0.000
160	A	165	VAL	0	-0.057	-0.035	16.211	-0.014	-0.014	0.000	0.000	0.000	0.000
161	A	166	ASP	-1	-0.748	-0.856	12.335	-0.663	-0.663	0.000	0.000	0.000	0.000
162	A	167	GLY	0	0.014	0.001	11.322	-0.163	-0.163	0.000	0.000	0.000	0.000
163	A	168	TYR	0	-0.043	-0.035	11.413	0.175	0.175	0.000	0.000	0.000	0.000
164	A	169	ARG	1	0.804	0.891	11.306	0.895	0.895	0.000	0.000	0.000	0.000
165	A	170	CYS	0	-0.082	-0.022	12.343	0.248	0.248	0.000	0.000	0.000	0.000
166	A	171	ASP	-1	-0.793	-0.916	14.115	-1.033	-1.033	0.000	0.000	0.000	0.000
167	A	172	VAL	0	0.002	-0.005	16.914	0.057	0.057	0.000	0.000	0.000	0.000
168	A	173	ALA	0	0.020	0.013	12.831	0.081	0.081	0.000	0.000	0.000	0.000
169	A	174	PRO	0	-0.055	-0.022	14.006	0.091	0.091	0.000	0.000	0.000	0.000
170	A	175	LEU	0	-0.005	0.007	15.482	0.115	0.115	0.000	0.000	0.000	0.000
171	A	176	VAL	0	-0.020	0.012	16.701	0.095	0.095	0.000	0.000	0.000	0.000
172	A	177	PRO	0	0.026	0.009	16.139	-0.078	-0.078	0.000	0.000	0.000	0.000
173	A	178	LEU	0	0.028	0.007	10.601	-0.025	-0.025	0.000	0.000	0.000	0.000
174	A	179	ASP	-1	-0.888	-0.961	13.866	-0.201	-0.201	0.000	0.000	0.000	0.000
175	A	180	PHE	0	0.023	0.032	16.301	0.047	0.047	0.000	0.000	0.000	0.000
176	A	181	TRP	0	0.044	-0.008	11.550	-0.040	-0.040	0.000	0.000	0.000	0.000
177	A	182	LEU	0	-0.040	-0.021	10.104	0.030	0.030	0.000	0.000	0.000	0.000
178	A	183	GLU	-1	-0.883	-0.915	12.666	0.225	0.225	0.000	0.000	0.000	0.000
179	A	184	ALA	0	0.017	-0.001	14.266	0.046	0.046	0.000	0.000	0.000	0.000
180	A	185	ARG	1	0.861	0.935	5.657	0.920	0.920	0.000	0.000	0.000	0.000
181	A	186	LYS	1	0.911	0.965	12.316	-0.204	-0.204	0.000	0.000	0.000	0.000
182	A	187	GLN	0	-0.081	-0.059	14.044	0.045	0.045	0.000	0.000	0.000	0.000
183	A	188	VAL	0	0.053	0.016	13.917	0.039	0.039	0.000	0.000	0.000	0.000
184	A	189	ASN	0	0.028	0.023	9.203	-0.102	-0.102	0.000	0.000	0.000	0.000
185	A	190	ALA	0	-0.054	-0.016	13.087	0.135	0.135	0.000	0.000	0.000	0.000
186	A	191	LYS	1	0.830	0.930	15.741	-0.018	-0.018	0.000	0.000	0.000	0.000
187	A	192	TYR	0	0.017	0.000	14.578	0.026	0.026	0.000	0.000	0.000	0.000
188	A	193	PRO	0	0.014	0.009	10.874	-0.095	-0.095	0.000	0.000	0.000	0.000
189	A	194	GLU	-1	-0.922	-0.963	8.685	-0.690	-0.690	0.000	0.000	0.000	0.000
190	A	195	THR	0	-0.018	0.009	8.538	-0.272	-0.272	0.000	0.000	0.000	0.000
191	A	196	LEU	0	-0.015	-0.005	5.379	-0.200	-0.200	0.000	0.000	0.000	0.000
192	A	197	TRP	0	-0.031	-0.016	6.754	0.464	0.464	0.000	0.000	0.000	0.000
193	A	198	LEU	0	-0.029	-0.017	6.429	-1.459	-1.459	0.000	0.000	0.000	0.000
194	A	199	ALA	0	0.043	0.019	8.204	0.668	0.668	0.000	0.000	0.000	0.000
195	A	200	GLU	-1	-0.896	-0.957	10.183	-1.406	-1.406	0.000	0.000	0.000	0.000
196	A	201	SER	0	0.017	0.002	10.993	0.080	0.080	0.000	0.000	0.000	0.000
197	A	202	ALA	0	0.015	0.010	12.958	0.103	0.103	0.000	0.000	0.000	0.000
198	A	203	GLY	0	0.046	0.026	15.777	-0.061	-0.061	0.000	0.000	0.000	0.000
199	A	204	SER	0	0.017	-0.015	18.404	0.026	0.026	0.000	0.000	0.000	0.000
200	A	205	GLY	0	0.010	0.007	19.948	0.049	0.049	0.000	0.000	0.000	0.000
201	A	206	PHE	0	0.041	0.013	19.800	0.037	0.037	0.000	0.000	0.000	0.000
202	A	207	ILE	0	0.012	0.009	15.929	0.036	0.036	0.000	0.000	0.000	0.000
203	A	208	GLU	-1	-0.944	-0.977	20.297	-0.361	-0.361	0.000	0.000	0.000	0.000
204	A	209	GLU	-1	-0.944	-0.960	23.443	-0.314	-0.314	0.000	0.000	0.000	0.000
205	A	210	LEU	0	-0.008	-0.013	20.599	0.030	0.030	0.000	0.000	0.000	0.000
206	A	211	ARG	1	0.861	0.915	16.873	0.562	0.562	0.000	0.000	0.000	0.000
207	A	212	SER	0	-0.093	-0.034	23.910	0.046	0.046	0.000	0.000	0.000	0.000
208	A	213	GLN	0	-0.033	-0.012	27.087	0.048	0.048	0.000	0.000	0.000	0.000
209	A	214	GLY	0	-0.048	-0.017	26.875	0.014	0.014	0.000	0.000	0.000	0.000
210	A	215	TYR	0	-0.018	-0.005	24.154	0.002	0.002	0.000	0.000	0.000	0.000
211	A	216	THR	0	-0.016	-0.008	18.456	0.021	0.021	0.000	0.000	0.000	0.000
212	A	217	GLY	0	0.069	0.024	18.655	-0.030	-0.030	0.000	0.000	0.000	0.000
213	A	218	LEU	0	-0.099	-0.022	13.028	0.019	0.019	0.000	0.000	0.000	0.000
214	A	219	SER	0	-0.007	-0.002	13.019	-0.121	-0.121	0.000	0.000	0.000	0.000
215	A	220	ASP	-1	-0.744	-0.890	9.871	-1.792	-1.792	0.000	0.000	0.000	0.000
216	A	221	SER	0	-0.001	-0.028	8.314	-0.591	-0.591	0.000	0.000	0.000	0.000
217	A	222	GLU	-1	-0.889	-0.935	8.335	-0.536	-0.536	0.000	0.000	0.000	0.000
218	A	223	LEU	0	0.009	0.011	8.777	0.010	0.010	0.000	0.000	0.000	0.000
219	A	224	TYR	0	-0.022	-0.027	3.121	0.518	1.006	0.024	-0.108	-0.404	0.000
220	A	225	GLN	0	-0.078	-0.023	4.375	0.042	0.123	-0.001	-0.013	-0.067	0.000
221	A	226	ALA	0	-0.021	-0.009	7.008	0.748	0.748	0.000	0.000	0.000	0.000
222	A	227	PHE	0	-0.027	-0.022	5.719	0.445	0.445	0.000	0.000	0.000	0.000
223	A	228	ASP	-1	-0.794	-0.899	2.428	-6.870	-5.526	2.799	-1.703	-2.440	0.000
224	A	229	MET	0	-0.051	-0.029	1.976	-13.652	-15.503	6.342	-1.551	-2.940	-0.044
225	A	230	THR	0	0.025	0.017	4.776	1.695	1.774	-0.001	-0.012	-0.066	0.000
226	A	231	TYR	0	0.083	0.055	7.869	0.026	0.026	0.000	0.000	0.000	0.000
227	A	232	ASP	-1	-0.792	-0.891	11.202	-1.670	-1.670	0.000	0.000	0.000	0.000
228	A	233	TYR	0	-0.020	-0.035	13.081	0.273	0.273	0.000	0.000	0.000	0.000
229	A	234	ASP	-1	-0.827	-0.910	13.067	-1.451	-1.451	0.000	0.000	0.000	0.000
230	A	235	VAL	0	0.017	0.014	14.907	0.138	0.138	0.000	0.000	0.000	0.000
231	A	236	PHE	0	-0.035	-0.010	17.038	0.115	0.115	0.000	0.000	0.000	0.000
232	A	237	GLY	0	-0.004	-0.014	18.661	0.077	0.077	0.000	0.000	0.000	0.000
233	A	238	ASP	-1	-0.820	-0.915	20.332	-0.587	-0.587	0.000	0.000	0.000	0.000
234	A	239	PHE	0	-0.047	-0.021	20.081	0.057	0.057	0.000	0.000	0.000	0.000
235	A	240	LYS	1	0.957	0.985	21.991	0.692	0.692	0.000	0.000	0.000	0.000
236	A	241	ASP	-1	-0.876	-0.930	24.684	-0.418	-0.418	0.000	0.000	0.000	0.000
237	A	242	TYR	0	-0.052	-0.034	24.485	0.064	0.064	0.000	0.000	0.000	0.000
238	A	243	TRP	0	-0.094	-0.058	25.642	0.035	0.035	0.000	0.000	0.000	0.000
239	A	244	GLN	0	-0.062	-0.042	27.429	0.021	0.021	0.000	0.000	0.000	0.000
240	A	245	GLY	0	-0.036	-0.007	29.974	0.025	0.025	0.000	0.000	0.000	0.000
241	A	246	ARG	1	0.918	0.952	29.710	0.387	0.387	0.000	0.000	0.000	0.000
242	A	247	SER	0	-0.003	0.007	26.009	0.015	0.015	0.000	0.000	0.000	0.000
243	A	248	THR	0	0.021	0.013	28.943	-0.004	-0.004	0.000	0.000	0.000	0.000
244	A	249	VAL	0	0.031	0.016	25.477	-0.029	-0.029	0.000	0.000	0.000	0.000
245	A	250	GLU	-1	-0.893	-0.961	25.193	-0.271	-0.271	0.000	0.000	0.000	0.000
246	A	251	ARG	1	0.946	0.981	25.180	0.392	0.392	0.000	0.000	0.000	0.000
247	A	252	TYR	0	0.053	0.029	18.568	-0.004	-0.004	0.000	0.000	0.000	0.000
248	A	253	VAL	0	0.026	-0.002	20.860	-0.050	-0.050	0.000	0.000	0.000	0.000
249	A	254	ASP	-1	-0.857	-0.902	20.494	-0.312	-0.312	0.000	0.000	0.000	0.000
250	A	255	LEU	0	-0.017	-0.007	19.425	0.006	0.006	0.000	0.000	0.000	0.000
251	A	256	LEU	0	0.016	0.010	15.802	-0.051	-0.051	0.000	0.000	0.000	0.000
252	A	257	GLN	0	-0.063	-0.030	15.754	-0.031	-0.031	0.000	0.000	0.000	0.000
253	A	258	ARG	1	0.841	0.894	16.680	0.330	0.330	0.000	0.000	0.000	0.000
254	A	259	GLN	0	-0.006	0.008	11.997	0.089	0.089	0.000	0.000	0.000	0.000
255	A	260	ASP	-1	-0.789	-0.853	11.715	-0.833	-0.833	0.000	0.000	0.000	0.000
256	A	261	ALA	0	-0.039	-0.013	11.944	0.098	0.098	0.000	0.000	0.000	0.000
257	A	262	THR	0	-0.062	-0.028	11.857	0.165	0.165	0.000	0.000	0.000	0.000
258	A	263	PHE	0	-0.026	-0.007	7.125	-0.161	-0.161	0.000	0.000	0.000	0.000
259	A	264	PRO	0	0.035	0.018	5.452	0.449	0.449	0.000	0.000	0.000	0.000
260	A	265	GLY	0	0.058	0.022	7.107	-0.481	-0.481	0.000	0.000	0.000	0.000
261	A	266	ASN	0	-0.067	-0.037	2.273	-9.354	-8.780	4.705	-1.683	-3.596	0.016
262	A	267	TYR	0	-0.052	-0.042	2.759	-5.893	-3.796	0.524	-1.011	-1.610	-0.006
263	A	268	VAL	0	0.046	0.016	2.428	0.806	1.624	0.548	-0.362	-1.004	-0.002
264	A	269	LYS	1	0.823	0.940	4.757	1.742	1.850	-0.001	-0.003	-0.104	0.000
265	A	270	MET	0	0.000	0.014	7.856	0.205	0.205	0.000	0.000	0.000	0.000
266	A	271	ARG	1	0.771	0.876	10.176	2.031	2.031	0.000	0.000	0.000	0.000
267	A	272	PHE	0	-0.019	-0.023	13.442	0.025	0.025	0.000	0.000	0.000	0.000
268	A	273	LEU	0	-0.014	-0.016	16.629	0.069	0.069	0.000	0.000	0.000	0.000
269	A	274	GLU	-1	-0.757	-0.860	19.765	-0.603	-0.603	0.000	0.000	0.000	0.000
270	A	275	ASN	0	0.035	0.020	17.264	-0.024	-0.024	0.000	0.000	0.000	0.000
271	A	276	HIS	1	0.940	0.970	18.662	0.984	0.984	0.000	0.000	0.000	0.000
272	A	277	ASP	-1	-0.890	-0.931	20.719	-0.755	-0.755	0.000	0.000	0.000	0.000
273	A	278	ASN	0	-0.130	-0.092	20.480	0.074	0.074	0.000	0.000	0.000	0.000
274	A	279	ALA	0	0.030	0.020	23.735	0.014	0.014	0.000	0.000	0.000	0.000
275	A	280	ARG	1	0.821	0.900	24.830	0.528	0.528	0.000	0.000	0.000	0.000
276	A	281	MET	0	0.050	0.013	23.868	0.007	0.007	0.000	0.000	0.000	0.000
277	A	282	MET	0	-0.068	-0.021	25.633	0.020	0.020	0.000	0.000	0.000	0.000
278	A	283	SER	0	-0.014	0.010	28.443	0.033	0.033	0.000	0.000	0.000	0.000
279	A	284	LEU	0	-0.065	-0.030	24.527	0.019	0.019	0.000	0.000	0.000	0.000
280	A	285	MET	0	-0.073	-0.008	25.156	0.021	0.021	0.000	0.000	0.000	0.000
281	A	286	HIS	0	0.043	0.018	30.423	-0.001	-0.001	0.000	0.000	0.000	0.000
282	A	287	SER	0	-0.020	-0.021	32.184	0.024	0.024	0.000	0.000	0.000	0.000
283	A	288	LYS	1	0.964	0.969	30.439	0.290	0.290	0.000	0.000	0.000	0.000
284	A	289	ALA	0	0.017	0.008	29.819	-0.018	-0.018	0.000	0.000	0.000	0.000
285	A	290	GLU	-1	-0.778	-0.890	29.244	-0.356	-0.356	0.000	0.000	0.000	0.000
286	A	291	ALA	0	0.077	0.033	26.443	-0.033	-0.033	0.000	0.000	0.000	0.000
287	A	292	VAL	0	-0.002	0.005	25.065	-0.046	-0.046	0.000	0.000	0.000	0.000
288	A	293	ASN	0	0.015	0.015	24.438	-0.028	-0.028	0.000	0.000	0.000	0.000
289	A	294	ASN	0	0.000	-0.027	22.954	-0.054	-0.054	0.000	0.000	0.000	0.000
290	A	295	LEU	0	0.022	0.012	20.763	-0.078	-0.078	0.000	0.000	0.000	0.000
291	A	296	THR	0	0.008	-0.029	19.565	-0.054	-0.054	0.000	0.000	0.000	0.000
292	A	297	TRP	0	-0.010	-0.007	19.036	-0.014	-0.014	0.000	0.000	0.000	0.000
293	A	298	ILE	0	-0.026	-0.009	16.203	-0.054	-0.054	0.000	0.000	0.000	0.000
294	A	299	PHE	0	0.035	0.024	14.692	-0.193	-0.193	0.000	0.000	0.000	0.000
295	A	300	MET	0	-0.030	-0.010	14.590	-0.005	-0.005	0.000	0.000	0.000	0.000
296	A	301	GLN	0	0.047	0.045	13.815	0.036	0.036	0.000	0.000	0.000	0.000
297	A	302	ARG	1	0.781	0.896	8.158	0.427	0.427	0.000	0.000	0.000	0.000
298	A	303	GLY	0	-0.027	-0.003	7.621	-0.287	-0.287	0.000	0.000	0.000	0.000
299	A	304	ILE	0	0.012	0.006	8.031	0.314	0.314	0.000	0.000	0.000	0.000
300	A	305	PRO	0	-0.001	0.012	9.843	-0.056	-0.056	0.000	0.000	0.000	0.000
301	A	306	LEU	0	0.015	0.001	13.629	-0.052	-0.052	0.000	0.000	0.000	0.000
302	A	307	ILE	0	-0.049	-0.018	15.429	0.148	0.148	0.000	0.000	0.000	0.000
303	A	308	TYR	0	0.013	-0.002	19.011	-0.045	-0.045	0.000	0.000	0.000	0.000
304	A	309	ASN	0	0.055	0.018	20.935	0.085	0.085	0.000	0.000	0.000	0.000
305	A	310	GLY	0	0.058	0.017	23.775	0.022	0.022	0.000	0.000	0.000	0.000
306	A	311	GLN	0	0.049	0.032	20.815	-0.003	-0.003	0.000	0.000	0.000	0.000
307	A	312	GLU	-1	-0.717	-0.840	24.064	-0.571	-0.571	0.000	0.000	0.000	0.000
308	A	313	PHE	0	-0.045	-0.024	25.846	0.040	0.040	0.000	0.000	0.000	0.000
309	A	314	LEU	0	-0.054	-0.045	28.159	0.034	0.034	0.000	0.000	0.000	0.000
310	A	315	ALA	0	0.011	0.021	28.215	0.026	0.026	0.000	0.000	0.000	0.000
311	A	316	GLU	-1	-0.979	-1.012	29.247	-0.358	-0.358	0.000	0.000	0.000	0.000
312	A	317	HIS	0	-0.088	-0.058	31.117	-0.004	-0.004	0.000	0.000	0.000	0.000
313	A	318	GLN	0	-0.033	-0.006	26.128	-0.003	-0.003	0.000	0.000	0.000	0.000
314	A	319	PRO	0	-0.056	-0.024	26.831	0.017	0.017	0.000	0.000	0.000	0.000
315	A	320	SER	0	0.036	0.022	28.411	-0.033	-0.033	0.000	0.000	0.000	0.000
316	A	321	LEU	0	0.018	-0.006	24.784	-0.014	-0.014	0.000	0.000	0.000	0.000
317	A	322	PHE	0	-0.020	-0.022	28.671	-0.001	-0.001	0.000	0.000	0.000	0.000
318	A	323	ASP	-1	-0.809	-0.867	32.035	-0.294	-0.294	0.000	0.000	0.000	0.000
319	A	324	ARG	1	0.939	0.963	33.258	0.304	0.304	0.000	0.000	0.000	0.000
320	A	325	ASP	-1	-0.819	-0.893	31.840	-0.368	-0.368	0.000	0.000	0.000	0.000
321	A	326	THR	0	-0.033	-0.009	32.224	-0.024	-0.024	0.000	0.000	0.000	0.000
322	A	327	MET	0	0.015	0.022	26.635	0.003	0.003	0.000	0.000	0.000	0.000
323	A	328	VAL	0	-0.048	-0.024	31.977	-0.004	-0.004	0.000	0.000	0.000	0.000
324	A	329	ALA	0	-0.005	-0.008	33.781	0.005	0.005	0.000	0.000	0.000	0.000
325	A	330	ASP	-1	-0.792	-0.882	31.506	-0.391	-0.391	0.000	0.000	0.000	0.000
326	A	331	ARG	1	0.928	0.968	31.208	0.336	0.336	0.000	0.000	0.000	0.000
327	A	332	HIS	1	0.888	0.945	33.023	0.359	0.359	0.000	0.000	0.000	0.000
328	A	333	GLY	0	-0.011	-0.006	33.281	0.015	0.015	0.000	0.000	0.000	0.000
329	A	334	ASP	-1	-0.820	-0.906	29.158	-0.387	-0.387	0.000	0.000	0.000	0.000
330	A	335	VAL	0	-0.067	-0.030	25.849	0.031	0.031	0.000	0.000	0.000	0.000
331	A	336	THR	0	0.046	0.011	25.147	-0.040	-0.040	0.000	0.000	0.000	0.000
332	A	337	PRO	0	-0.011	-0.002	24.939	-0.016	-0.016	0.000	0.000	0.000	0.000
333	A	338	LEU	0	-0.027	-0.003	24.007	0.010	0.010	0.000	0.000	0.000	0.000
334	A	339	ILE	0	0.022	0.013	19.964	-0.012	-0.012	0.000	0.000	0.000	0.000
335	A	340	GLN	0	0.019	-0.007	20.558	-0.012	-0.012	0.000	0.000	0.000	0.000
336	A	341	LYS	1	0.848	0.932	21.206	0.231	0.231	0.000	0.000	0.000	0.000
337	A	342	LEU	0	0.003	-0.004	19.138	0.027	0.027	0.000	0.000	0.000	0.000
338	A	343	VAL	0	0.022	0.021	16.150	-0.025	-0.025	0.000	0.000	0.000	0.000
339	A	344	THR	0	-0.086	-0.038	16.814	0.034	0.034	0.000	0.000	0.000	0.000
340	A	345	ILE	0	-0.045	-0.023	18.079	0.062	0.062	0.000	0.000	0.000	0.000
341	A	346	LYS	1	0.820	0.906	11.319	1.485	1.485	0.000	0.000	0.000	0.000
342	A	347	GLN	0	0.084	0.049	12.986	0.030	0.030	0.000	0.000	0.000	0.000
343	A	348	LEU	0	-0.051	-0.012	13.221	0.165	0.165	0.000	0.000	0.000	0.000
344	A	349	PRO	0	0.027	-0.007	11.863	-0.036	-0.036	0.000	0.000	0.000	0.000
345	A	350	LEU	0	-0.023	-0.014	12.211	0.105	0.105	0.000	0.000	0.000	0.000
346	A	351	LEU	0	0.011	0.023	11.789	0.054	0.054	0.000	0.000	0.000	0.000
347	A	352	ARG	1	0.868	0.941	6.697	-1.291	-1.291	0.000	0.000	0.000	0.000
348	A	353	ALA	0	-0.079	-0.026	9.141	0.478	0.478	0.000	0.000	0.000	0.000
349	A	354	ALA	0	0.006	-0.015	10.447	-0.167	-0.167	0.000	0.000	0.000	0.000
350	A	355	ASP	-1	-0.916	-0.954	11.334	0.081	0.081	0.000	0.000	0.000	0.000
351	A	356	TYR	0	0.047	0.018	13.100	-0.084	-0.084	0.000	0.000	0.000	0.000
352	A	357	GLN	0	-0.036	-0.015	15.015	-0.051	-0.051	0.000	0.000	0.000	0.000
353	A	358	LEU	0	0.028	0.018	16.850	-0.029	-0.029	0.000	0.000	0.000	0.000
354	A	359	ALA	0	-0.024	-0.020	19.799	0.042	0.042	0.000	0.000	0.000	0.000
355	A	360	VAL	0	0.027	0.031	23.590	-0.029	-0.029	0.000	0.000	0.000	0.000
356	A	361	VAL	0	-0.063	-0.040	26.468	0.031	0.031	0.000	0.000	0.000	0.000
357	A	362	GLU	-1	-0.807	-0.916	29.153	-0.131	-0.131	0.000	0.000	0.000	0.000
358	A	363	GLU	-1	-0.921	-0.973	31.475	-0.182	-0.182	0.000	0.000	0.000	0.000
359	A	364	GLY	0	0.044	0.026	29.743	-0.016	-0.016	0.000	0.000	0.000	0.000
360	A	365	ILE	0	-0.060	-0.031	26.899	-0.034	-0.034	0.000	0.000	0.000	0.000
361	A	366	VAL	0	0.020	0.027	21.508	0.013	0.013	0.000	0.000	0.000	0.000
362	A	367	LYS	1	0.911	0.960	23.374	0.104	0.104	0.000	0.000	0.000	0.000
363	A	368	ILE	0	0.013	0.016	16.938	0.007	0.007	0.000	0.000	0.000	0.000
364	A	369	THR	0	-0.084	-0.055	18.825	0.056	0.056	0.000	0.000	0.000	0.000
365	A	370	TYR	0	0.008	0.003	11.874	-0.024	-0.024	0.000	0.000	0.000	0.000
366	A	371	ARG	1	0.906	0.947	16.545	-0.187	-0.187	0.000	0.000	0.000	0.000
367	A	372	ALA	0	0.029	-0.006	14.757	0.096	0.096	0.000	0.000	0.000	0.000
368	A	373	ALA	0	-0.018	-0.002	16.888	-0.045	-0.045	0.000	0.000	0.000	0.000
369	A	374	GLY	0	-0.022	-0.014	18.967	-0.035	-0.035	0.000	0.000	0.000	0.000
370	A	375	GLU	-1	-0.939	-0.953	19.763	0.179	0.179	0.000	0.000	0.000	0.000
371	A	376	ALA	0	-0.010	-0.020	19.880	0.037	0.037	0.000	0.000	0.000	0.000
372	A	377	LEU	0	0.010	0.018	17.475	-0.011	-0.011	0.000	0.000	0.000	0.000
373	A	378	THR	0	-0.047	-0.014	19.933	0.004	0.004	0.000	0.000	0.000	0.000
374	A	379	ALA	0	0.026	0.013	20.701	0.001	0.001	0.000	0.000	0.000	0.000
375	A	380	TRP	0	0.012	-0.001	22.453	-0.009	-0.009	0.000	0.000	0.000	0.000
376	A	381	ILE	0	0.033	-0.003	20.585	-0.001	-0.001	0.000	0.000	0.000	0.000
377	A	382	PRO	0	0.009	0.027	24.898	-0.009	-0.009	0.000	0.000	0.000	0.000
378	A	383	LEU	0	-0.021	-0.013	22.887	0.005	0.005	0.000	0.000	0.000	0.000
379	A	384	LYS	1	0.877	0.948	26.967	0.346	0.346	0.000	0.000	0.000	0.000
380	A	385	GLY	0	-0.025	0.005	30.267	0.016	0.016	0.000	0.000	0.000	0.000
381	A	386	GLN	0	-0.026	-0.024	29.356	0.006	0.006	0.000	0.000	0.000	0.000
382	A	387	VAL	0	0.023	0.016	33.003	-0.003	-0.003	0.000	0.000	0.000	0.000
383	A	388	THR	0	0.017	0.012	33.683	0.013	0.013	0.000	0.000	0.000	0.000
384	A	389	ALA	0	-0.033	-0.010	34.726	-0.002	-0.002	0.000	0.000	0.000	0.000
385	A	390	VAL	0	-0.023	-0.012	30.144	-0.004	-0.004	0.000	0.000	0.000	0.000
386	A	391	ALA	0	0.002	-0.002	32.565	0.014	0.014	0.000	0.000	0.000	0.000
387	A	392	THR	0	-0.035	-0.022	29.972	-0.001	-0.001	0.000	0.000	0.000	0.000
388	A	393	LYS	1	0.917	0.949	28.911	-0.019	-0.019	0.000	0.000	0.000	0.000
389	A	394	LEU	0	-0.031	0.002	28.161	0.017	0.017	0.000	0.000	0.000	0.000
390	A	395	ALA	0	0.032	0.023	31.903	-0.006	-0.006	0.000	0.000	0.000	0.000
391	A	396	ALA	0	0.019	0.027	34.879	-0.007	-0.007	0.000	0.000	0.000	0.000
392	A	397	GLY	0	0.008	0.009	36.896	0.010	0.010	0.000	0.000	0.000	0.000
393	A	398	SER	0	-0.012	0.010	35.508	-0.010	-0.010	0.000	0.000	0.000	0.000
394	A	399	TYR	0	-0.049	-0.068	29.674	0.017	0.017	0.000	0.000	0.000	0.000
395	A	400	GLN	0	0.013	0.004	27.171	-0.016	-0.016	0.000	0.000	0.000	0.000
396	A	401	ASN	0	0.024	0.016	27.068	-0.013	-0.013	0.000	0.000	0.000	0.000
397	A	402	LEU	0	0.020	-0.020	21.579	0.000	0.000	0.000	0.000	0.000	0.000
398	A	403	LEU	0	-0.009	0.004	23.835	-0.017	-0.017	0.000	0.000	0.000	0.000
399	A	404	THR	0	-0.019	-0.026	25.850	-0.008	-0.008	0.000	0.000	0.000	0.000
400	A	405	ASP	-1	-0.871	-0.919	27.572	-0.153	-0.153	0.000	0.000	0.000	0.000
401	A	406	GLY	0	-0.018	0.002	29.706	0.015	0.015	0.000	0.000	0.000	0.000
402	A	407	PRO	0	-0.028	-0.020	31.931	0.000	0.000	0.000	0.000	0.000	0.000
403	A	408	THR	0	-0.017	-0.011	31.209	-0.018	-0.018	0.000	0.000	0.000	0.000
404	A	409	GLU	-1	-0.904	-0.965	33.739	-0.035	-0.035	0.000	0.000	0.000	0.000
405	A	410	VAL	0	-0.059	-0.016	32.500	-0.008	-0.008	0.000	0.000	0.000	0.000
406	A	411	VAL	0	0.027	-0.002	35.681	0.012	0.012	0.000	0.000	0.000	0.000
407	A	412	ASP	-1	-0.926	-0.961	38.675	-0.024	-0.024	0.000	0.000	0.000	0.000
408	A	413	GLY	0	-0.029	-0.012	35.576	-0.003	-0.003	0.000	0.000	0.000	0.000
409	A	414	LYS	1	0.936	0.957	34.848	0.058	0.058	0.000	0.000	0.000	0.000
410	A	415	LEU	0	0.053	0.044	29.808	0.008	0.008	0.000	0.000	0.000	0.000
411	A	416	THR	0	-0.010	-0.005	34.131	-0.005	-0.005	0.000	0.000	0.000	0.000
412	A	417	VAL	0	-0.033	-0.013	29.785	-0.004	-0.004	0.000	0.000	0.000	0.000
413	A	418	ASP	-1	-0.894	-0.967	32.468	-0.166	-0.166	0.000	0.000	0.000	0.000
414	A	419	GLY	0	0.045	0.045	32.242	-0.006	-0.006	0.000	0.000	0.000	0.000
415	A	420	GLN	0	-0.094	-0.062	29.250	-0.029	-0.029	0.000	0.000	0.000	0.000
416	A	421	PRO	0	-0.001	-0.004	24.515	0.019	0.019	0.000	0.000	0.000	0.000
417	A	422	VAL	0	-0.026	0.012	26.444	0.019	0.019	0.000	0.000	0.000	0.000
418	A	423	LEU	0	0.006	-0.001	20.950	-0.006	-0.006	0.000	0.000	0.000	0.000
419	A	424	ILE	0	0.028	0.022	24.292	0.020	0.020	0.000	0.000	0.000	0.000
420	A	425	LYS	1	0.969	0.982	19.956	-0.049	-0.049	0.000	0.000	0.000	0.000
421	A	426	TYR	0	-0.087	-0.050	23.493	0.016	0.016	0.000	0.000	0.000	0.000
422	A	427	VAL	0	0.053	0.032	23.870	0.016	0.016	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:6:GLN)