FMO DATABASE

FMODB ID: QVZLY

Calculation Name: 5TLC-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5TLC

Chain ID: A

ChEMBL ID:

UniProt ID: Q8GRC7

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	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	441
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-7896151.845241
FMO2-HF: Nuclear repulsion	7729207.981272
FMO2-HF: Total energy	-166943.863969
FMO2-MP2: Total energy	-167441.41718

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.
-23.259	-14.732	8.166	-5.953	-10.739	-0.045

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 : -0.106 / q_NPA : -0.060

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	HIS	0	-0.024	-0.007	3.866	-1.614	-0.498	-0.014	-0.507	-0.596	0.001
4	A	9	LEU	0	-0.016	-0.007	7.050	-0.124	-0.124	0.000	0.000	0.000	0.000
5	A	10	ALA	0	-0.014	-0.004	9.658	0.193	0.193	0.000	0.000	0.000	0.000
6	A	11	GLY	0	0.015	0.011	13.251	-0.090	-0.090	0.000	0.000	0.000	0.000
7	A	12	PHE	0	-0.027	-0.035	16.543	0.044	0.044	0.000	0.000	0.000	0.000
8	A	13	PHE	0	0.016	-0.020	19.852	-0.029	-0.029	0.000	0.000	0.000	0.000
9	A	14	SER	0	0.028	0.007	23.308	0.020	0.020	0.000	0.000	0.000	0.000
10	A	15	ALA	0	-0.007	0.008	26.845	-0.011	-0.011	0.000	0.000	0.000	0.000
11	A	16	GLY	0	0.021	-0.017	28.490	0.000	0.000	0.000	0.000	0.000	0.000
12	A	17	ASN	0	-0.029	0.005	29.969	0.002	0.002	0.000	0.000	0.000	0.000
13	A	18	VAL	0	0.011	0.020	29.585	-0.010	-0.010	0.000	0.000	0.000	0.000
14	A	19	THR	0	0.017	0.011	23.483	0.017	0.017	0.000	0.000	0.000	0.000
15	A	20	HIS	0	0.012	0.021	22.004	-0.008	-0.008	0.000	0.000	0.000	0.000
16	A	21	ALA	0	0.072	0.055	26.445	-0.003	-0.003	0.000	0.000	0.000	0.000
17	A	22	HIS	0	0.011	0.009	28.099	0.004	0.004	0.000	0.000	0.000	0.000
18	A	23	GLY	0	0.012	0.011	31.181	-0.001	-0.001	0.000	0.000	0.000	0.000
19	A	24	ALA	0	-0.002	0.003	28.350	-0.006	-0.006	0.000	0.000	0.000	0.000
20	A	25	TRP	0	0.024	0.005	30.088	-0.008	-0.008	0.000	0.000	0.000	0.000
21	A	26	ARG	1	0.866	0.925	32.904	0.001	0.001	0.000	0.000	0.000	0.000
22	A	27	HIS	0	0.005	0.016	28.497	-0.002	-0.002	0.000	0.000	0.000	0.000
23	A	28	VAL	0	0.007	-0.002	32.266	0.002	0.002	0.000	0.000	0.000	0.000
24	A	29	GLY	0	-0.003	0.000	29.978	0.000	0.000	0.000	0.000	0.000	0.000
25	A	30	ALA	0	-0.046	-0.006	29.503	0.001	0.001	0.000	0.000	0.000	0.000
26	A	31	THR	0	-0.043	-0.026	29.935	0.001	0.001	0.000	0.000	0.000	0.000
27	A	32	ASN	0	0.008	-0.007	31.359	0.008	0.008	0.000	0.000	0.000	0.000
28	A	33	GLY	0	0.044	0.029	31.387	0.003	0.003	0.000	0.000	0.000	0.000
29	A	34	PHE	0	0.050	0.076	30.277	0.006	0.006	0.000	0.000	0.000	0.000
30	A	35	LEU	0	0.041	0.016	31.254	0.010	0.010	0.000	0.000	0.000	0.000
31	A	36	THR	0	-0.088	-0.066	32.046	0.001	0.001	0.000	0.000	0.000	0.000
32	A	37	GLY	0	0.085	0.023	30.483	0.005	0.005	0.000	0.000	0.000	0.000
33	A	38	GLU	-1	-0.969	-1.002	28.890	0.054	0.054	0.000	0.000	0.000	0.000
34	A	39	PHE	0	0.050	0.028	26.962	-0.003	-0.003	0.000	0.000	0.000	0.000
35	A	40	TYR	0	0.025	-0.004	25.400	0.001	0.001	0.000	0.000	0.000	0.000
36	A	41	LYS	1	0.928	0.964	24.105	-0.063	-0.063	0.000	0.000	0.000	0.000
37	A	42	GLN	0	-0.061	-0.031	23.495	0.014	0.014	0.000	0.000	0.000	0.000
38	A	43	ILE	0	0.033	0.023	20.509	-0.005	-0.005	0.000	0.000	0.000	0.000
39	A	44	ALA	0	0.044	0.020	19.450	-0.001	-0.001	0.000	0.000	0.000	0.000
40	A	45	ARG	1	0.891	0.940	18.243	-0.057	-0.057	0.000	0.000	0.000	0.000
41	A	46	THR	0	-0.022	-0.026	18.066	0.006	0.006	0.000	0.000	0.000	0.000
42	A	47	LEU	0	0.015	0.005	15.073	-0.032	-0.032	0.000	0.000	0.000	0.000
43	A	48	GLU	-1	-0.782	-0.886	13.825	0.405	0.405	0.000	0.000	0.000	0.000
44	A	49	ARG	1	0.777	0.883	13.782	0.184	0.184	0.000	0.000	0.000	0.000
45	A	50	GLY	0	0.016	-0.005	12.673	-0.062	-0.062	0.000	0.000	0.000	0.000
46	A	51	LYS	1	0.878	0.949	8.714	-0.262	-0.262	0.000	0.000	0.000	0.000
47	A	52	PHE	0	0.018	0.013	8.877	0.311	0.311	0.000	0.000	0.000	0.000
48	A	53	ASP	-1	-0.728	-0.837	8.124	1.707	1.707	0.000	0.000	0.000	0.000
49	A	54	LEU	0	-0.031	-0.017	10.650	-0.007	-0.007	0.000	0.000	0.000	0.000
50	A	55	LEU	0	0.013	0.035	14.272	-0.085	-0.085	0.000	0.000	0.000	0.000
51	A	56	PHE	0	-0.048	-0.030	17.378	0.028	0.028	0.000	0.000	0.000	0.000
52	A	57	LEU	0	-0.001	0.001	20.239	-0.026	-0.026	0.000	0.000	0.000	0.000
53	A	58	PRO	0	-0.046	-0.001	23.814	0.017	0.017	0.000	0.000	0.000	0.000
54	A	59	ASP	-1	-0.905	-0.986	25.965	0.146	0.146	0.000	0.000	0.000	0.000
55	A	60	GLY	0	-0.008	0.014	29.609	0.004	0.004	0.000	0.000	0.000	0.000
56	A	61	LEU	0	-0.061	-0.033	32.878	-0.005	-0.005	0.000	0.000	0.000	0.000
57	A	62	ALA	0	0.010	-0.006	36.231	-0.005	-0.005	0.000	0.000	0.000	0.000
58	A	63	ILE	0	-0.031	0.013	37.328	0.001	0.001	0.000	0.000	0.000	0.000
59	A	64	GLU	-1	-0.870	-0.946	34.456	0.089	0.089	0.000	0.000	0.000	0.000
60	A	65	ASP	-1	-0.801	-0.909	38.928	0.065	0.065	0.000	0.000	0.000	0.000
61	A	66	SER	0	0.039	0.013	38.869	-0.003	-0.003	0.000	0.000	0.000	0.000
62	A	67	TYR	0	-0.050	-0.017	35.534	-0.006	-0.006	0.000	0.000	0.000	0.000
63	A	68	GLY	0	-0.038	-0.002	41.149	-0.004	-0.004	0.000	0.000	0.000	0.000
64	A	69	ASP	-1	-0.913	-0.949	44.992	0.051	0.051	0.000	0.000	0.000	0.000
65	A	70	ASN	0	-0.077	-0.048	45.989	0.000	0.000	0.000	0.000	0.000	0.000
66	A	71	LEU	0	0.044	0.013	43.882	0.002	0.002	0.000	0.000	0.000	0.000
67	A	72	GLU	-1	-0.928	-0.960	44.522	0.030	0.030	0.000	0.000	0.000	0.000
68	A	73	THR	0	-0.003	0.001	40.871	-0.003	-0.003	0.000	0.000	0.000	0.000
69	A	74	GLY	0	0.032	-0.005	39.606	-0.001	-0.001	0.000	0.000	0.000	0.000
70	A	75	VAL	0	-0.031	-0.006	39.408	0.001	0.001	0.000	0.000	0.000	0.000
71	A	76	GLY	0	-0.010	0.015	41.537	-0.002	-0.002	0.000	0.000	0.000	0.000
72	A	77	LEU	0	-0.033	-0.019	39.836	-0.005	-0.005	0.000	0.000	0.000	0.000
73	A	78	GLY	0	-0.022	-0.020	36.174	0.002	0.002	0.000	0.000	0.000	0.000
74	A	79	GLY	0	-0.024	-0.022	35.027	0.002	0.002	0.000	0.000	0.000	0.000
75	A	80	GLN	0	0.018	-0.013	29.184	-0.004	-0.004	0.000	0.000	0.000	0.000
76	A	81	GLY	0	0.015	0.002	33.011	0.001	0.001	0.000	0.000	0.000	0.000
77	A	82	ALA	0	-0.007	0.015	34.508	0.000	0.000	0.000	0.000	0.000	0.000
78	A	83	VAL	0	-0.069	-0.036	34.083	-0.002	-0.002	0.000	0.000	0.000	0.000
79	A	84	ALA	0	0.034	0.011	32.542	0.002	0.002	0.000	0.000	0.000	0.000
80	A	85	LEU	0	-0.061	-0.024	31.224	-0.001	-0.001	0.000	0.000	0.000	0.000
81	A	86	GLU	-1	-0.809	-0.902	31.671	0.170	0.170	0.000	0.000	0.000	0.000
82	A	87	PRO	0	0.038	0.021	27.339	0.004	0.004	0.000	0.000	0.000	0.000
83	A	88	THR	0	0.037	0.014	27.567	0.019	0.019	0.000	0.000	0.000	0.000
84	A	89	SER	0	-0.026	-0.022	27.926	0.006	0.006	0.000	0.000	0.000	0.000
85	A	90	VAL	0	0.021	0.043	26.178	-0.003	-0.003	0.000	0.000	0.000	0.000
86	A	91	ILE	0	0.016	0.011	22.159	0.005	0.005	0.000	0.000	0.000	0.000
87	A	92	ALA	0	-0.002	-0.016	24.431	0.011	0.011	0.000	0.000	0.000	0.000
88	A	93	THR	0	-0.097	-0.082	26.291	-0.004	-0.004	0.000	0.000	0.000	0.000
89	A	94	MET	0	-0.066	-0.019	22.025	0.001	0.001	0.000	0.000	0.000	0.000
90	A	95	ALA	0	0.007	-0.001	21.778	0.007	0.007	0.000	0.000	0.000	0.000
91	A	96	ALA	0	-0.010	0.013	22.850	0.009	0.009	0.000	0.000	0.000	0.000
92	A	97	VAL	0	-0.082	-0.035	23.463	-0.012	-0.012	0.000	0.000	0.000	0.000
93	A	98	THR	0	-0.022	-0.033	18.664	-0.009	-0.009	0.000	0.000	0.000	0.000
94	A	99	GLN	0	-0.016	-0.011	17.345	0.008	0.008	0.000	0.000	0.000	0.000
95	A	100	ARG	1	0.852	0.941	12.565	-0.584	-0.584	0.000	0.000	0.000	0.000
96	A	101	LEU	0	0.030	0.019	13.977	0.102	0.102	0.000	0.000	0.000	0.000
97	A	102	GLY	0	0.037	0.033	14.063	-0.030	-0.030	0.000	0.000	0.000	0.000
98	A	103	LEU	0	-0.036	-0.015	15.638	-0.073	-0.073	0.000	0.000	0.000	0.000
99	A	104	GLY	0	0.070	0.021	19.191	0.021	0.021	0.000	0.000	0.000	0.000
100	A	105	ALA	0	0.019	0.011	20.916	-0.033	-0.033	0.000	0.000	0.000	0.000
101	A	106	THR	0	-0.003	-0.002	24.415	0.024	0.024	0.000	0.000	0.000	0.000
102	A	107	VAL	0	0.017	0.015	26.383	-0.015	-0.015	0.000	0.000	0.000	0.000
103	A	108	SER	0	0.042	0.025	29.095	0.014	0.014	0.000	0.000	0.000	0.000
104	A	109	THR	0	-0.009	-0.015	29.924	-0.007	-0.007	0.000	0.000	0.000	0.000
105	A	110	THR	0	-0.082	-0.039	32.621	-0.006	-0.006	0.000	0.000	0.000	0.000
106	A	111	TYR	0	0.070	0.034	35.123	-0.006	-0.006	0.000	0.000	0.000	0.000
107	A	112	TYR	0	0.021	0.020	33.653	-0.003	-0.003	0.000	0.000	0.000	0.000
108	A	113	PRO	0	-0.001	-0.003	35.195	0.007	0.007	0.000	0.000	0.000	0.000
109	A	114	PRO	0	0.068	0.017	33.340	0.006	0.006	0.000	0.000	0.000	0.000
110	A	115	TYR	0	-0.019	-0.038	33.116	0.012	0.012	0.000	0.000	0.000	0.000
111	A	116	HIS	0	0.002	0.013	33.390	0.002	0.002	0.000	0.000	0.000	0.000
112	A	117	VAL	0	0.065	0.033	28.851	0.004	0.004	0.000	0.000	0.000	0.000
113	A	118	ALA	0	0.024	0.004	29.642	0.013	0.013	0.000	0.000	0.000	0.000
114	A	119	ARG	1	0.974	1.007	29.800	-0.144	-0.144	0.000	0.000	0.000	0.000
115	A	120	VAL	0	-0.010	-0.009	28.964	0.007	0.007	0.000	0.000	0.000	0.000
116	A	121	PHE	0	0.047	0.012	24.418	0.004	0.004	0.000	0.000	0.000	0.000
117	A	122	ALA	0	0.071	0.052	25.840	0.021	0.021	0.000	0.000	0.000	0.000
118	A	123	THR	0	-0.046	-0.017	27.225	0.000	0.000	0.000	0.000	0.000	0.000
119	A	124	LEU	0	0.000	0.005	24.819	0.004	0.004	0.000	0.000	0.000	0.000
120	A	125	ASP	-1	-0.755	-0.858	21.325	0.462	0.462	0.000	0.000	0.000	0.000
121	A	126	ASN	0	-0.095	-0.065	22.972	0.020	0.020	0.000	0.000	0.000	0.000
122	A	127	LEU	0	-0.075	-0.045	25.135	0.000	0.000	0.000	0.000	0.000	0.000
123	A	128	SER	0	-0.048	-0.026	20.998	0.004	0.004	0.000	0.000	0.000	0.000
124	A	129	ASP	-1	-0.873	-0.932	20.456	0.433	0.433	0.000	0.000	0.000	0.000
125	A	130	GLY	0	-0.025	-0.008	19.267	0.051	0.051	0.000	0.000	0.000	0.000
126	A	131	ARG	1	0.847	0.924	16.003	-0.350	-0.350	0.000	0.000	0.000	0.000
127	A	132	ILE	0	-0.012	0.012	17.877	-0.004	-0.004	0.000	0.000	0.000	0.000
128	A	133	SER	0	0.018	-0.001	18.132	0.038	0.038	0.000	0.000	0.000	0.000
129	A	134	TRP	0	-0.043	-0.024	20.253	-0.037	-0.037	0.000	0.000	0.000	0.000
130	A	135	ASN	0	-0.037	-0.025	22.126	0.040	0.040	0.000	0.000	0.000	0.000
131	A	136	VAL	0	0.019	0.006	23.315	-0.029	-0.029	0.000	0.000	0.000	0.000
132	A	137	VAL	0	0.028	0.020	25.705	0.002	0.002	0.000	0.000	0.000	0.000
133	A	138	THR	0	0.004	-0.020	28.202	-0.004	-0.004	0.000	0.000	0.000	0.000
134	A	139	SER	0	0.012	0.009	31.224	-0.007	-0.007	0.000	0.000	0.000	0.000
135	A	140	LEU	0	-0.010	-0.015	33.129	0.002	0.002	0.000	0.000	0.000	0.000
136	A	141	ASN	0	0.029	0.014	36.043	-0.008	-0.008	0.000	0.000	0.000	0.000
137	A	142	ASP	-1	-0.855	-0.940	37.888	0.089	0.089	0.000	0.000	0.000	0.000
138	A	143	SER	0	-0.061	-0.054	40.082	-0.001	-0.001	0.000	0.000	0.000	0.000
139	A	144	GLU	-1	-0.862	-0.910	34.463	0.131	0.131	0.000	0.000	0.000	0.000
140	A	145	ALA	0	0.009	0.003	39.361	0.000	0.000	0.000	0.000	0.000	0.000
141	A	146	ARG	1	0.929	0.950	41.601	-0.078	-0.078	0.000	0.000	0.000	0.000
142	A	147	ASN	0	-0.021	0.000	40.540	-0.008	-0.008	0.000	0.000	0.000	0.000
143	A	148	PHE	0	-0.076	-0.045	37.530	0.001	0.001	0.000	0.000	0.000	0.000
144	A	149	GLY	0	-0.030	-0.006	42.575	0.001	0.001	0.000	0.000	0.000	0.000
145	A	150	VAL	0	-0.052	-0.009	41.164	-0.001	-0.001	0.000	0.000	0.000	0.000
146	A	151	ASP	-1	-0.896	-0.957	44.250	0.083	0.083	0.000	0.000	0.000	0.000
147	A	152	GLU	-1	-0.984	-0.989	43.267	0.113	0.113	0.000	0.000	0.000	0.000
148	A	153	HIS	0	-0.005	-0.008	40.110	0.009	0.009	0.000	0.000	0.000	0.000
149	A	154	LEU	0	-0.034	-0.010	38.456	0.000	0.000	0.000	0.000	0.000	0.000
150	A	155	GLU	-1	-0.887	-0.950	39.198	0.113	0.113	0.000	0.000	0.000	0.000
151	A	156	HIS	0	-0.041	-0.040	31.086	0.010	0.010	0.000	0.000	0.000	0.000
152	A	157	ASP	-1	-0.874	-0.950	33.569	0.169	0.169	0.000	0.000	0.000	0.000
153	A	158	ILE	0	-0.004	0.003	34.189	0.007	0.007	0.000	0.000	0.000	0.000
154	A	159	ARG	1	0.874	0.954	33.491	-0.141	-0.141	0.000	0.000	0.000	0.000
155	A	160	TYR	0	0.015	0.000	27.146	0.003	0.003	0.000	0.000	0.000	0.000
156	A	161	ASP	-1	-0.875	-0.935	31.309	0.179	0.179	0.000	0.000	0.000	0.000
157	A	162	ARG	1	0.912	0.956	33.691	-0.146	-0.146	0.000	0.000	0.000	0.000
158	A	163	ALA	0	-0.001	-0.012	29.787	0.004	0.004	0.000	0.000	0.000	0.000
159	A	164	ASP	-1	-0.792	-0.884	28.982	0.248	0.248	0.000	0.000	0.000	0.000
160	A	165	GLU	-1	-0.735	-0.844	30.540	0.164	0.164	0.000	0.000	0.000	0.000
161	A	166	PHE	0	-0.041	-0.027	30.629	0.003	0.003	0.000	0.000	0.000	0.000
162	A	167	LEU	0	0.038	0.013	25.218	0.003	0.003	0.000	0.000	0.000	0.000
163	A	168	GLU	-1	-0.906	-0.944	28.803	0.221	0.221	0.000	0.000	0.000	0.000
164	A	169	ALA	0	-0.058	-0.031	30.562	0.000	0.000	0.000	0.000	0.000	0.000
165	A	170	VAL	0	-0.018	-0.013	28.102	-0.005	-0.005	0.000	0.000	0.000	0.000
166	A	171	LYS	1	0.920	0.944	22.551	-0.381	-0.381	0.000	0.000	0.000	0.000
167	A	172	LYS	1	0.890	0.958	28.486	-0.190	-0.190	0.000	0.000	0.000	0.000
168	A	173	LEU	0	-0.017	-0.009	31.852	-0.005	-0.005	0.000	0.000	0.000	0.000
169	A	174	TRP	0	0.002	-0.002	24.638	-0.003	-0.003	0.000	0.000	0.000	0.000
170	A	175	SER	0	0.006	-0.001	28.475	0.012	0.012	0.000	0.000	0.000	0.000
171	A	176	SER	0	-0.113	-0.055	30.198	-0.013	-0.013	0.000	0.000	0.000	0.000
172	A	177	TRP	0	-0.036	-0.018	31.582	-0.012	-0.012	0.000	0.000	0.000	0.000
173	A	178	SER	0	-0.010	-0.010	29.768	-0.007	-0.007	0.000	0.000	0.000	0.000
174	A	179	GLU	-1	-0.781	-0.910	25.251	0.345	0.345	0.000	0.000	0.000	0.000
175	A	180	ASP	-1	-0.958	-0.981	28.632	0.221	0.221	0.000	0.000	0.000	0.000
176	A	181	ALA	0	-0.055	-0.006	31.425	-0.016	-0.016	0.000	0.000	0.000	0.000
177	A	182	LEU	0	-0.017	-0.022	32.075	-0.014	-0.014	0.000	0.000	0.000	0.000
178	A	183	LEU	0	0.005	0.017	33.522	0.004	0.004	0.000	0.000	0.000	0.000
179	A	184	LEU	0	0.027	-0.006	34.121	-0.003	-0.003	0.000	0.000	0.000	0.000
180	A	185	ASP	-1	-0.858	-0.922	37.373	0.100	0.100	0.000	0.000	0.000	0.000
181	A	186	LYS	1	0.949	0.958	39.169	-0.108	-0.108	0.000	0.000	0.000	0.000
182	A	187	VAL	0	-0.018	-0.005	42.536	-0.004	-0.004	0.000	0.000	0.000	0.000
183	A	188	GLY	0	-0.027	-0.012	44.126	-0.004	-0.004	0.000	0.000	0.000	0.000
184	A	189	GLY	0	-0.004	0.004	44.995	-0.001	-0.001	0.000	0.000	0.000	0.000
185	A	190	ARG	1	0.856	0.944	41.694	-0.102	-0.102	0.000	0.000	0.000	0.000
186	A	191	PHE	0	0.009	-0.004	37.585	0.003	0.003	0.000	0.000	0.000	0.000
187	A	192	ALA	0	0.043	0.010	37.419	0.007	0.007	0.000	0.000	0.000	0.000
188	A	193	ASP	-1	-0.861	-0.932	37.659	0.134	0.134	0.000	0.000	0.000	0.000
189	A	194	PRO	0	-0.010	-0.012	38.795	0.005	0.005	0.000	0.000	0.000	0.000
190	A	195	LYS	1	0.890	0.941	40.630	-0.118	-0.118	0.000	0.000	0.000	0.000
191	A	196	LYS	1	0.907	0.955	33.014	-0.193	-0.193	0.000	0.000	0.000	0.000
192	A	197	VAL	0	0.057	0.061	35.471	0.010	0.010	0.000	0.000	0.000	0.000
193	A	198	GLN	0	-0.055	-0.008	36.767	-0.013	-0.013	0.000	0.000	0.000	0.000
194	A	199	TYR	0	-0.032	-0.032	37.703	0.003	0.003	0.000	0.000	0.000	0.000
195	A	200	VAL	0	0.038	0.027	35.200	0.003	0.003	0.000	0.000	0.000	0.000
196	A	201	ASN	0	-0.115	-0.067	38.064	-0.007	-0.007	0.000	0.000	0.000	0.000
197	A	202	HIS	0	-0.027	-0.010	36.099	0.002	0.002	0.000	0.000	0.000	0.000
198	A	203	ARG	1	0.985	0.984	39.090	-0.116	-0.116	0.000	0.000	0.000	0.000
199	A	204	GLY	0	0.002	0.001	39.519	0.001	0.001	0.000	0.000	0.000	0.000
200	A	205	ARG	1	0.915	0.970	39.542	-0.138	-0.138	0.000	0.000	0.000	0.000
201	A	206	TRP	0	0.017	-0.006	36.995	-0.004	-0.004	0.000	0.000	0.000	0.000
202	A	207	LEU	0	-0.033	0.006	35.173	-0.004	-0.004	0.000	0.000	0.000	0.000
203	A	208	SER	0	-0.016	-0.021	39.536	-0.001	-0.001	0.000	0.000	0.000	0.000
204	A	209	VAL	0	-0.021	-0.008	36.235	-0.001	-0.001	0.000	0.000	0.000	0.000
205	A	210	ARG	1	0.981	0.998	39.626	-0.115	-0.115	0.000	0.000	0.000	0.000
206	A	211	GLY	0	-0.018	-0.016	39.790	0.005	0.005	0.000	0.000	0.000	0.000
207	A	212	PRO	0	0.056	0.029	37.270	0.004	0.004	0.000	0.000	0.000	0.000
208	A	213	LEU	0	0.025	0.017	31.013	-0.008	-0.008	0.000	0.000	0.000	0.000
209	A	214	GLN	0	-0.057	-0.022	35.278	0.000	0.000	0.000	0.000	0.000	0.000
210	A	215	VAL	0	-0.005	-0.007	29.590	-0.007	-0.007	0.000	0.000	0.000	0.000
211	A	216	PRO	0	-0.006	0.008	29.827	0.005	0.005	0.000	0.000	0.000	0.000
212	A	217	ARG	1	0.892	0.957	23.834	-0.349	-0.349	0.000	0.000	0.000	0.000
213	A	218	SER	0	-0.012	-0.026	22.271	0.003	0.003	0.000	0.000	0.000	0.000
214	A	219	ARG	1	0.886	0.917	17.304	-0.514	-0.514	0.000	0.000	0.000	0.000
215	A	220	GLN	0	0.055	0.039	16.900	0.117	0.117	0.000	0.000	0.000	0.000
216	A	221	GLY	0	-0.014	0.005	19.571	0.029	0.029	0.000	0.000	0.000	0.000
217	A	222	GLU	-1	-0.888	-0.953	21.188	0.318	0.318	0.000	0.000	0.000	0.000
218	A	223	PRO	0	0.011	0.014	20.395	0.050	0.050	0.000	0.000	0.000	0.000
219	A	224	VAL	0	-0.009	0.015	15.419	-0.007	-0.007	0.000	0.000	0.000	0.000
220	A	225	ILE	0	-0.039	-0.026	18.610	-0.055	-0.055	0.000	0.000	0.000	0.000
221	A	226	LEU	0	0.030	0.017	16.764	0.039	0.039	0.000	0.000	0.000	0.000
222	A	227	GLN	0	0.008	-0.026	19.248	-0.057	-0.057	0.000	0.000	0.000	0.000
223	A	228	ALA	0	0.039	0.028	19.958	0.019	0.019	0.000	0.000	0.000	0.000
224	A	229	GLY	0	0.040	0.021	21.353	0.017	0.017	0.000	0.000	0.000	0.000
225	A	230	LEU	0	0.028	0.012	22.870	-0.025	-0.025	0.000	0.000	0.000	0.000
226	A	231	SER	0	0.029	0.023	24.758	-0.008	-0.008	0.000	0.000	0.000	0.000
227	A	232	PRO	0	0.048	-0.003	26.812	0.015	0.015	0.000	0.000	0.000	0.000
228	A	233	ARG	1	0.795	0.905	27.753	-0.199	-0.199	0.000	0.000	0.000	0.000
229	A	234	GLY	0	0.043	0.008	26.659	0.009	0.009	0.000	0.000	0.000	0.000
230	A	235	ARG	1	0.850	0.917	22.048	-0.238	-0.238	0.000	0.000	0.000	0.000
231	A	236	ARG	1	0.985	0.997	23.208	-0.180	-0.180	0.000	0.000	0.000	0.000
232	A	237	PHE	0	-0.056	-0.002	24.748	0.016	0.016	0.000	0.000	0.000	0.000
233	A	238	ALA	0	0.022	0.001	20.040	0.014	0.014	0.000	0.000	0.000	0.000
234	A	239	GLY	0	0.045	0.026	20.547	0.028	0.028	0.000	0.000	0.000	0.000
235	A	240	ARG	1	0.875	0.941	20.846	-0.236	-0.236	0.000	0.000	0.000	0.000
236	A	241	TRP	0	-0.072	-0.055	22.174	0.020	0.020	0.000	0.000	0.000	0.000
237	A	242	ALA	0	-0.045	-0.006	18.340	0.015	0.015	0.000	0.000	0.000	0.000
238	A	243	GLU	-1	-0.760	-0.844	15.277	0.585	0.585	0.000	0.000	0.000	0.000
239	A	244	ALA	0	0.022	0.031	13.742	0.090	0.090	0.000	0.000	0.000	0.000
240	A	245	VAL	0	-0.030	-0.031	14.461	-0.070	-0.070	0.000	0.000	0.000	0.000
241	A	246	PHE	0	-0.015	0.011	15.439	0.022	0.022	0.000	0.000	0.000	0.000
242	A	247	SER	0	0.007	-0.003	17.178	-0.039	-0.039	0.000	0.000	0.000	0.000
243	A	248	VAL	0	0.033	0.015	18.291	-0.005	-0.005	0.000	0.000	0.000	0.000
244	A	249	SER	0	-0.013	-0.016	19.267	0.003	0.003	0.000	0.000	0.000	0.000
245	A	250	PRO	0	0.032	0.029	20.041	-0.006	-0.006	0.000	0.000	0.000	0.000
246	A	251	ASN	0	0.020	-0.003	20.430	-0.006	-0.006	0.000	0.000	0.000	0.000
247	A	252	LEU	0	0.079	0.021	15.204	0.025	0.025	0.000	0.000	0.000	0.000
248	A	253	ASP	-1	-0.931	-0.943	18.332	0.188	0.188	0.000	0.000	0.000	0.000
249	A	254	ILE	0	-0.010	-0.024	20.500	0.029	0.029	0.000	0.000	0.000	0.000
250	A	255	MET	0	-0.058	-0.007	15.905	0.032	0.032	0.000	0.000	0.000	0.000
251	A	256	ARG	1	1.003	1.006	15.787	-0.267	-0.267	0.000	0.000	0.000	0.000
252	A	257	ALA	0	-0.040	-0.006	17.100	0.031	0.031	0.000	0.000	0.000	0.000
253	A	258	VAL	0	-0.008	-0.010	17.945	0.015	0.015	0.000	0.000	0.000	0.000
254	A	259	TYR	0	-0.027	-0.016	9.245	-0.054	-0.054	0.000	0.000	0.000	0.000
255	A	260	GLN	0	0.004	-0.020	15.829	0.054	0.054	0.000	0.000	0.000	0.000
256	A	261	ASP	-1	-0.809	-0.882	17.353	0.289	0.289	0.000	0.000	0.000	0.000
257	A	262	ILE	0	-0.028	-0.004	16.117	-0.016	-0.016	0.000	0.000	0.000	0.000
258	A	263	LYS	1	0.870	0.939	10.304	-1.052	-1.052	0.000	0.000	0.000	0.000
259	A	264	ALA	0	0.007	0.010	16.466	-0.015	-0.015	0.000	0.000	0.000	0.000
260	A	265	HIS	0	-0.066	-0.047	20.009	-0.043	-0.043	0.000	0.000	0.000	0.000
261	A	266	VAL	0	-0.031	-0.013	16.302	-0.025	-0.025	0.000	0.000	0.000	0.000
262	A	267	ALA	0	-0.007	0.004	18.510	-0.014	-0.014	0.000	0.000	0.000	0.000
263	A	268	ALA	0	-0.056	-0.034	20.010	-0.027	-0.027	0.000	0.000	0.000	0.000
264	A	269	ALA	0	-0.063	-0.022	22.214	-0.025	-0.025	0.000	0.000	0.000	0.000
265	A	270	GLY	0	-0.045	-0.012	22.795	-0.009	-0.009	0.000	0.000	0.000	0.000
266	A	271	ARG	1	0.802	0.904	18.044	-0.488	-0.488	0.000	0.000	0.000	0.000
267	A	272	ASP	-1	-0.816	-0.927	14.067	0.688	0.688	0.000	0.000	0.000	0.000
268	A	273	PRO	0	-0.010	-0.014	13.852	0.035	0.035	0.000	0.000	0.000	0.000
269	A	274	GLU	-1	-0.881	-0.925	8.280	1.331	1.331	0.000	0.000	0.000	0.000
270	A	275	GLN	0	-0.051	-0.025	9.936	0.028	0.028	0.000	0.000	0.000	0.000
271	A	276	THR	0	-0.036	-0.019	12.452	-0.061	-0.061	0.000	0.000	0.000	0.000
272	A	277	LYS	1	0.840	0.932	6.628	-1.460	-1.460	0.000	0.000	0.000	0.000
273	A	278	VAL	0	-0.004	-0.002	10.967	-0.133	-0.133	0.000	0.000	0.000	0.000
274	A	279	PHE	0	0.009	0.006	10.745	0.084	0.084	0.000	0.000	0.000	0.000
275	A	280	THR	0	0.050	0.000	13.185	-0.041	-0.041	0.000	0.000	0.000	0.000
276	A	281	ALA	0	-0.042	-0.017	14.675	-0.030	-0.030	0.000	0.000	0.000	0.000
277	A	282	VAL	0	-0.031	-0.010	14.912	-0.001	-0.001	0.000	0.000	0.000	0.000
278	A	283	MET	0	-0.017	-0.002	17.700	0.006	0.006	0.000	0.000	0.000	0.000
279	A	284	PRO	0	-0.026	0.005	16.428	-0.009	-0.009	0.000	0.000	0.000	0.000
280	A	285	VAL	0	0.006	-0.006	19.190	0.015	0.015	0.000	0.000	0.000	0.000
281	A	286	LEU	0	0.040	0.020	17.381	-0.015	-0.015	0.000	0.000	0.000	0.000
282	A	287	GLY	0	0.005	-0.001	21.429	0.037	0.037	0.000	0.000	0.000	0.000
283	A	288	GLU	-1	-0.869	-0.926	22.580	-0.248	-0.248	0.000	0.000	0.000	0.000
284	A	289	THR	0	-0.056	-0.029	24.219	-0.024	-0.024	0.000	0.000	0.000	0.000
285	A	290	GLU	-1	-0.797	-0.925	23.526	-0.179	-0.179	0.000	0.000	0.000	0.000
286	A	291	GLN	0	-0.054	-0.018	25.402	0.012	0.012	0.000	0.000	0.000	0.000
287	A	292	VAL	0	0.083	0.039	27.016	0.014	0.014	0.000	0.000	0.000	0.000
288	A	293	ALA	0	0.030	0.030	23.802	0.017	0.017	0.000	0.000	0.000	0.000
289	A	294	ARG	1	0.875	0.937	25.797	0.166	0.166	0.000	0.000	0.000	0.000
290	A	295	GLU	-1	-0.909	-0.947	27.968	-0.098	-0.098	0.000	0.000	0.000	0.000
291	A	296	ARG	1	0.721	0.813	23.695	0.168	0.168	0.000	0.000	0.000	0.000
292	A	297	LEU	0	-0.044	-0.018	25.254	0.011	0.011	0.000	0.000	0.000	0.000
293	A	298	GLU	-1	-0.966	-0.983	27.965	-0.043	-0.043	0.000	0.000	0.000	0.000
294	A	299	TYR	0	0.019	0.005	30.696	0.011	0.011	0.000	0.000	0.000	0.000
295	A	300	LEU	0	-0.016	-0.006	26.254	0.009	0.009	0.000	0.000	0.000	0.000
296	A	301	ASN	0	0.058	0.027	28.478	0.014	0.014	0.000	0.000	0.000	0.000
297	A	302	SER	0	-0.096	-0.039	31.792	0.009	0.009	0.000	0.000	0.000	0.000
298	A	303	LEU	0	-0.038	-0.005	32.078	0.004	0.004	0.000	0.000	0.000	0.000
299	A	304	VAL	0	-0.042	-0.006	32.372	0.005	0.005	0.000	0.000	0.000	0.000
300	A	305	HIS	0	0.031	0.020	35.246	0.000	0.000	0.000	0.000	0.000	0.000
301	A	306	PRO	0	0.011	-0.009	38.065	0.004	0.004	0.000	0.000	0.000	0.000
302	A	307	GLU	-1	-0.858	-0.948	39.251	0.028	0.028	0.000	0.000	0.000	0.000
303	A	308	VAL	0	0.000	0.022	35.970	0.004	0.004	0.000	0.000	0.000	0.000
304	A	309	GLY	0	0.055	0.028	34.889	0.006	0.006	0.000	0.000	0.000	0.000
305	A	310	LEU	0	-0.017	-0.004	35.829	0.007	0.007	0.000	0.000	0.000	0.000
306	A	311	SER	0	-0.051	-0.009	38.284	0.005	0.005	0.000	0.000	0.000	0.000
307	A	312	THR	0	0.039	-0.011	32.072	0.005	0.005	0.000	0.000	0.000	0.000
308	A	313	LEU	0	-0.049	-0.012	34.467	0.007	0.007	0.000	0.000	0.000	0.000
309	A	314	SER	0	-0.045	-0.033	35.787	0.003	0.003	0.000	0.000	0.000	0.000
310	A	315	SER	0	-0.051	-0.017	35.629	0.005	0.005	0.000	0.000	0.000	0.000
311	A	316	HIS	0	0.008	0.024	29.841	0.003	0.003	0.000	0.000	0.000	0.000
312	A	317	SER	0	-0.058	-0.037	34.314	0.005	0.005	0.000	0.000	0.000	0.000
313	A	318	GLY	0	-0.033	-0.002	36.601	0.002	0.002	0.000	0.000	0.000	0.000
314	A	319	LEU	0	-0.023	-0.026	39.108	-0.002	-0.002	0.000	0.000	0.000	0.000
315	A	320	ASN	0	0.025	0.026	41.606	-0.002	-0.002	0.000	0.000	0.000	0.000
316	A	321	LEU	0	-0.019	-0.027	39.878	-0.002	-0.002	0.000	0.000	0.000	0.000
317	A	322	SER	0	0.006	0.015	43.904	-0.004	-0.004	0.000	0.000	0.000	0.000
318	A	323	LYS	1	0.941	0.969	46.106	-0.048	-0.048	0.000	0.000	0.000	0.000
319	A	324	TYR	0	-0.096	-0.038	46.109	-0.001	-0.001	0.000	0.000	0.000	0.000
320	A	325	PRO	0	0.060	0.037	47.995	0.000	0.000	0.000	0.000	0.000	0.000
321	A	326	LEU	0	0.040	0.007	44.082	0.001	0.001	0.000	0.000	0.000	0.000
322	A	327	ASP	-1	-0.919	-0.961	45.713	0.014	0.014	0.000	0.000	0.000	0.000
323	A	328	THR	0	-0.072	-0.037	47.182	-0.001	-0.001	0.000	0.000	0.000	0.000
324	A	329	LYS	1	0.946	0.972	45.324	-0.016	-0.016	0.000	0.000	0.000	0.000
325	A	330	PHE	0	0.048	0.021	40.079	0.003	0.003	0.000	0.000	0.000	0.000
326	A	331	SER	0	-0.002	-0.027	43.802	0.003	0.003	0.000	0.000	0.000	0.000
327	A	332	ASP	-1	-0.873	-0.946	45.790	0.026	0.026	0.000	0.000	0.000	0.000
328	A	333	ILE	0	-0.048	-0.016	44.193	0.001	0.001	0.000	0.000	0.000	0.000
329	A	334	VAL	0	-0.086	-0.042	43.257	0.002	0.002	0.000	0.000	0.000	0.000
330	A	335	ALA	0	-0.038	0.001	46.181	0.001	0.001	0.000	0.000	0.000	0.000
331	A	336	ASP	-1	-0.901	-0.948	49.903	0.039	0.039	0.000	0.000	0.000	0.000
332	A	337	LEU	0	-0.054	-0.016	47.759	0.002	0.002	0.000	0.000	0.000	0.000
333	A	338	GLY	0	-0.035	-0.018	48.438	-0.001	-0.001	0.000	0.000	0.000	0.000
334	A	339	ASP	-1	-0.845	-0.946	45.280	0.055	0.055	0.000	0.000	0.000	0.000
335	A	340	ARG	1	0.912	0.972	43.574	-0.070	-0.070	0.000	0.000	0.000	0.000
336	A	341	HIS	0	-0.092	-0.058	43.520	0.006	0.006	0.000	0.000	0.000	0.000
337	A	342	VAL	0	0.082	0.042	41.643	-0.001	-0.001	0.000	0.000	0.000	0.000
338	A	343	PRO	0	0.008	0.028	37.732	0.003	0.003	0.000	0.000	0.000	0.000
339	A	344	THR	0	0.041	-0.012	35.579	-0.001	-0.001	0.000	0.000	0.000	0.000
340	A	345	MET	0	-0.022	0.015	31.811	-0.005	-0.005	0.000	0.000	0.000	0.000
341	A	346	LEU	0	0.070	0.031	33.724	-0.003	-0.003	0.000	0.000	0.000	0.000
342	A	347	GLN	0	0.005	-0.006	36.359	-0.009	-0.009	0.000	0.000	0.000	0.000
343	A	348	MET	0	-0.039	-0.010	30.641	-0.004	-0.004	0.000	0.000	0.000	0.000
344	A	349	PHE	0	-0.005	0.006	31.038	-0.005	-0.005	0.000	0.000	0.000	0.000
345	A	350	SER	0	-0.026	-0.020	33.036	-0.007	-0.007	0.000	0.000	0.000	0.000
346	A	351	ALA	0	0.041	0.043	35.046	-0.006	-0.006	0.000	0.000	0.000	0.000
347	A	352	VAL	0	-0.011	-0.027	28.984	-0.006	-0.006	0.000	0.000	0.000	0.000
348	A	353	ALA	0	-0.015	-0.005	31.911	-0.008	-0.008	0.000	0.000	0.000	0.000
349	A	354	GLY	0	0.010	0.004	32.850	-0.009	-0.009	0.000	0.000	0.000	0.000
350	A	355	GLY	0	-0.033	-0.005	34.109	-0.006	-0.006	0.000	0.000	0.000	0.000
351	A	356	GLY	0	-0.036	-0.018	34.909	-0.003	-0.003	0.000	0.000	0.000	0.000
352	A	357	ALA	0	-0.058	-0.024	38.256	-0.001	-0.001	0.000	0.000	0.000	0.000
353	A	358	ASP	-1	-0.836	-0.903	39.779	0.030	0.030	0.000	0.000	0.000	0.000
354	A	359	LEU	0	-0.046	-0.028	36.900	-0.004	-0.004	0.000	0.000	0.000	0.000
355	A	360	THR	0	0.036	0.016	41.456	0.003	0.003	0.000	0.000	0.000	0.000
356	A	361	LEU	0	0.047	0.030	41.478	0.001	0.001	0.000	0.000	0.000	0.000
357	A	362	ALA	0	0.031	0.017	40.722	0.002	0.002	0.000	0.000	0.000	0.000
358	A	363	GLU	-1	-0.791	-0.860	37.788	0.003	0.003	0.000	0.000	0.000	0.000
359	A	364	LEU	0	0.000	0.015	36.065	0.000	0.000	0.000	0.000	0.000	0.000
360	A	365	GLY	0	0.038	0.014	35.818	0.004	0.004	0.000	0.000	0.000	0.000
361	A	366	ARG	1	0.869	0.908	34.122	0.004	0.004	0.000	0.000	0.000	0.000
362	A	367	ARG	1	0.791	0.865	32.641	-0.011	-0.011	0.000	0.000	0.000	0.000
363	A	368	TYR	0	-0.058	-0.070	30.867	0.002	0.002	0.000	0.000	0.000	0.000
364	A	369	GLY	0	0.063	0.016	31.075	0.007	0.007	0.000	0.000	0.000	0.000
365	A	370	THR	0	-0.102	-0.022	28.208	-0.006	-0.006	0.000	0.000	0.000	0.000
366	A	371	ASN	0	-0.012	0.001	25.187	-0.006	-0.006	0.000	0.000	0.000	0.000
367	A	372	VAL	0	0.006	-0.007	26.170	0.002	0.002	0.000	0.000	0.000	0.000
368	A	373	GLY	0	0.041	0.024	28.401	0.011	0.011	0.000	0.000	0.000	0.000
369	A	374	PHE	0	-0.041	-0.041	24.863	-0.002	-0.002	0.000	0.000	0.000	0.000
370	A	375	VAL	0	0.014	-0.002	20.721	0.015	0.015	0.000	0.000	0.000	0.000
371	A	376	PRO	0	-0.027	0.003	18.739	-0.023	-0.023	0.000	0.000	0.000	0.000
372	A	377	GLN	0	0.039	0.003	20.623	-0.010	-0.010	0.000	0.000	0.000	0.000
373	A	378	TRP	0	-0.039	-0.014	13.709	-0.010	-0.010	0.000	0.000	0.000	0.000
374	A	379	ALA	0	0.032	0.012	20.533	-0.017	-0.017	0.000	0.000	0.000	0.000
375	A	380	GLY	0	0.019	0.008	20.256	0.000	0.000	0.000	0.000	0.000	0.000
376	A	381	THR	0	-0.041	-0.029	19.209	0.014	0.014	0.000	0.000	0.000	0.000
377	A	382	ALA	0	0.051	0.026	16.534	0.002	0.002	0.000	0.000	0.000	0.000
378	A	383	GLU	-1	-0.848	-0.932	14.988	-0.934	-0.934	0.000	0.000	0.000	0.000
379	A	384	GLN	0	0.049	0.025	15.141	-0.035	-0.035	0.000	0.000	0.000	0.000
380	A	385	ILE	0	-0.010	0.007	14.172	0.036	0.036	0.000	0.000	0.000	0.000
381	A	386	ALA	0	0.044	0.011	11.163	0.013	0.013	0.000	0.000	0.000	0.000
382	A	387	ASP	-1	-0.871	-0.929	11.050	-0.662	-0.662	0.000	0.000	0.000	0.000
383	A	388	GLN	0	-0.029	-0.020	12.284	0.050	0.050	0.000	0.000	0.000	0.000
384	A	389	LEU	0	-0.011	0.017	9.558	0.133	0.133	0.000	0.000	0.000	0.000
385	A	390	ILE	0	0.046	0.020	7.134	0.149	0.149	0.000	0.000	0.000	0.000
386	A	391	SER	0	-0.015	0.007	8.762	0.322	0.322	0.000	0.000	0.000	0.000
387	A	392	HIS	0	-0.044	-0.049	11.569	0.185	0.185	0.000	0.000	0.000	0.000
388	A	393	PHE	0	-0.026	-0.007	3.070	-2.053	-0.604	0.365	-0.820	-0.993	0.008
389	A	394	GLU	-1	-0.919	-0.969	7.448	0.125	0.125	0.000	0.000	0.000	0.000
390	A	395	ALA	0	-0.109	-0.041	9.296	-0.039	-0.039	0.000	0.000	0.000	0.000
391	A	396	GLY	0	-0.009	-0.017	10.750	-0.111	-0.111	0.000	0.000	0.000	0.000
392	A	397	ALA	0	-0.036	-0.018	11.853	-0.050	-0.050	0.000	0.000	0.000	0.000
393	A	398	ALA	0	-0.033	-0.033	10.775	-0.121	-0.121	0.000	0.000	0.000	0.000
394	A	399	ASP	-1	-0.735	-0.860	7.282	1.726	1.726	0.000	0.000	0.000	0.000
395	A	400	GLY	0	0.019	0.009	6.640	0.027	0.027	0.000	0.000	0.000	0.000
396	A	401	PHE	0	-0.023	-0.013	8.130	0.037	0.037	0.000	0.000	0.000	0.000
397	A	402	ILE	0	-0.028	-0.009	11.844	-0.031	-0.031	0.000	0.000	0.000	0.000
398	A	403	ILE	0	0.015	0.000	12.900	-0.037	-0.037	0.000	0.000	0.000	0.000
399	A	404	SER	0	-0.032	-0.029	16.177	0.012	0.012	0.000	0.000	0.000	0.000
400	A	405	PRO	0	0.013	-0.006	19.986	-0.031	-0.031	0.000	0.000	0.000	0.000
401	A	406	ALA	0	0.035	0.012	21.860	0.011	0.011	0.000	0.000	0.000	0.000
402	A	407	TYR	0	-0.049	-0.047	24.336	0.012	0.012	0.000	0.000	0.000	0.000
403	A	408	LEU	0	-0.017	0.024	22.537	-0.007	-0.007	0.000	0.000	0.000	0.000
404	A	409	PRO	0	0.035	-0.017	24.185	0.000	0.000	0.000	0.000	0.000	0.000
405	A	410	GLY	0	0.047	0.014	22.770	-0.005	-0.005	0.000	0.000	0.000	0.000
406	A	411	ILE	0	0.001	0.032	20.020	-0.016	-0.016	0.000	0.000	0.000	0.000
407	A	412	TYR	0	-0.007	-0.044	17.150	-0.012	-0.012	0.000	0.000	0.000	0.000
408	A	413	GLU	-1	-0.800	-0.872	18.004	-0.090	-0.090	0.000	0.000	0.000	0.000
409	A	414	GLU	-1	-0.754	-0.832	18.937	-0.197	-0.197	0.000	0.000	0.000	0.000
410	A	415	PHE	0	0.016	-0.013	11.541	-0.054	-0.054	0.000	0.000	0.000	0.000
411	A	416	VAL	0	-0.027	-0.017	13.989	-0.093	-0.093	0.000	0.000	0.000	0.000
412	A	417	ASP	-1	-0.880	-0.933	14.573	-0.317	-0.317	0.000	0.000	0.000	0.000
413	A	418	GLN	0	-0.036	-0.028	16.302	-0.090	-0.090	0.000	0.000	0.000	0.000
414	A	419	VAL	0	0.006	-0.004	11.643	-0.085	-0.085	0.000	0.000	0.000	0.000
415	A	420	VAL	0	-0.026	0.007	9.254	-0.197	-0.197	0.000	0.000	0.000	0.000
416	A	421	PRO	0	0.058	0.041	9.483	-0.382	-0.382	0.000	0.000	0.000	0.000
417	A	422	LEU	0	-0.019	0.005	10.213	-0.331	-0.331	0.000	0.000	0.000	0.000
418	A	423	LEU	0	-0.013	-0.015	6.653	-0.276	-0.276	0.000	0.000	0.000	0.000
419	A	424	GLN	0	-0.063	-0.029	5.682	-1.081	-1.081	0.000	0.000	0.000	0.000
420	A	425	GLN	0	-0.053	-0.033	5.889	-0.953	-0.953	0.000	0.000	0.000	0.000
421	A	426	ARG	1	0.798	0.898	7.771	1.249	1.249	0.000	0.000	0.000	0.000
422	A	427	GLY	0	-0.002	0.014	3.708	0.507	0.768	0.000	-0.061	-0.200	0.000
423	A	428	VAL	0	-0.017	-0.013	2.329	-13.829	-10.571	2.958	-2.559	-3.657	-0.036
424	A	429	PHE	0	-0.016	-0.017	2.474	-3.168	-2.498	4.468	-2.028	-3.110	-0.021
425	A	430	ARG	1	0.885	0.941	3.041	-4.271	-2.748	0.374	0.088	-1.985	0.002
426	A	431	THR	0	0.026	0.013	4.072	-2.192	-1.942	0.015	-0.066	-0.198	0.001
427	A	432	GLU	-1	-0.925	-0.977	6.109	-0.042	-0.042	0.000	0.000	0.000	0.000
428	A	433	TYR	0	-0.121	-0.082	6.671	0.692	0.692	0.000	0.000	0.000	0.000
429	A	434	GLU	-1	-0.939	-0.954	6.671	2.268	2.268	0.000	0.000	0.000	0.000
430	A	435	GLY	0	0.056	0.036	8.413	-0.401	-0.401	0.000	0.000	0.000	0.000
431	A	436	THR	0	-0.125	-0.067	11.119	-0.150	-0.150	0.000	0.000	0.000	0.000
432	A	437	THR	0	-0.007	-0.005	13.917	-0.067	-0.067	0.000	0.000	0.000	0.000
433	A	438	LEU	0	0.008	-0.001	12.605	0.168	0.168	0.000	0.000	0.000	0.000
434	A	439	ARG	1	0.776	0.861	12.342	-0.506	-0.506	0.000	0.000	0.000	0.000
435	A	440	GLU	-1	-0.803	-0.891	10.726	1.139	1.139	0.000	0.000	0.000	0.000
436	A	441	HIS	0	-0.100	-0.030	7.992	0.732	0.732	0.000	0.000	0.000	0.000
437	A	442	LEU	0	-0.013	-0.016	7.297	0.427	0.427	0.000	0.000	0.000	0.000
438	A	443	GLY	0	0.012	0.022	8.435	-0.034	-0.034	0.000	0.000	0.000	0.000
439	A	444	LEU	0	-0.067	-0.053	9.297	-0.201	-0.201	0.000	0.000	0.000	0.000
440	A	445	ALA	0	0.013	0.011	12.857	0.010	0.010	0.000	0.000	0.000	0.000
441	A	446	HIS	0	-0.085	-0.044	15.873	-0.036	-0.036	0.000	0.000	0.000	0.000

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