FMO DATABASE

FMODB ID: 9G552

Calculation Name: 3D3A-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3D3A

Chain ID: A

ChEMBL ID:

UniProt ID: Q8AB22

Base Structure: X-ray

Registration Date: 2023-06-21

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

DOI:

IFIE MAP

IFIE Diagram

Modeling method

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

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	609
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-14626755.876614
FMO2-HF: Nuclear repulsion	14380053.311113
FMO2-HF: Total energy	-246702.565501
FMO2-MP2: Total energy	-247416.189108

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:22:SER)

Summations of interaction energy for fragment #1(A:22:SER)

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
-17.076	-13.515	3.03	-3.463	-3.126	-0.029

Interaction energy analysis for fragmet #1(A:22:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.010 / q_NPA : -0.009

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	24	SER	0	-0.025	-0.022	2.067	-13.398	-10.232	3.033	-3.446	-2.753	-0.029
4	A	25	GLU	-1	-0.952	-0.961	4.627	-0.567	-0.353	-0.001	-0.007	-0.205	0.000
5	A	26	GLY	0	0.008	0.008	6.200	0.386	0.386	0.000	0.000	0.000	0.000
6	A	27	THR	0	-0.055	-0.068	9.808	0.097	0.097	0.000	0.000	0.000	0.000
7	A	28	PHE	0	0.033	-0.004	12.932	0.010	0.010	0.000	0.000	0.000	0.000
8	A	29	GLU	-1	-0.899	-0.923	16.244	-0.476	-0.476	0.000	0.000	0.000	0.000
9	A	30	VAL	0	-0.019	-0.019	18.837	0.008	0.008	0.000	0.000	0.000	0.000
10	A	31	GLY	0	0.040	0.026	22.540	0.014	0.014	0.000	0.000	0.000	0.000
11	A	32	LYS	1	0.817	0.883	24.385	0.157	0.157	0.000	0.000	0.000	0.000
12	A	33	ASN	0	-0.094	-0.066	28.125	-0.005	-0.005	0.000	0.000	0.000	0.000
13	A	34	THR	0	-0.002	-0.006	24.931	0.003	0.003	0.000	0.000	0.000	0.000
14	A	35	PHE	0	-0.012	-0.003	21.961	0.010	0.010	0.000	0.000	0.000	0.000
15	A	36	LEU	0	-0.015	0.009	19.592	0.016	0.016	0.000	0.000	0.000	0.000
16	A	37	LEU	0	-0.018	-0.014	16.003	-0.015	-0.015	0.000	0.000	0.000	0.000
17	A	38	ASN	0	-0.013	-0.016	12.701	-0.150	-0.150	0.000	0.000	0.000	0.000
18	A	39	GLY	0	0.016	0.022	15.295	0.004	0.004	0.000	0.000	0.000	0.000
19	A	40	GLU	-1	-0.890	-0.941	18.346	-0.380	-0.380	0.000	0.000	0.000	0.000
20	A	41	PRO	0	-0.029	-0.007	21.024	-0.011	-0.011	0.000	0.000	0.000	0.000
21	A	42	PHE	0	-0.017	-0.020	21.607	-0.019	-0.019	0.000	0.000	0.000	0.000
22	A	43	VAL	0	0.014	0.012	23.722	0.026	0.026	0.000	0.000	0.000	0.000
23	A	44	VAL	0	-0.001	0.001	22.597	-0.016	-0.016	0.000	0.000	0.000	0.000
24	A	45	LYS	1	0.887	0.952	25.181	0.308	0.308	0.000	0.000	0.000	0.000
25	A	46	ALA	0	0.035	0.000	24.968	-0.018	-0.018	0.000	0.000	0.000	0.000
26	A	47	ALA	0	0.018	0.009	26.105	0.024	0.024	0.000	0.000	0.000	0.000
27	A	48	GLU	-1	-0.775	-0.829	26.405	-0.190	-0.190	0.000	0.000	0.000	0.000
28	A	49	ILE	0	-0.024	-0.020	25.793	0.008	0.008	0.000	0.000	0.000	0.000
29	A	50	HIS	0	0.037	0.030	26.653	0.006	0.006	0.000	0.000	0.000	0.000
30	A	51	TYR	0	0.032	-0.018	24.025	0.007	0.007	0.000	0.000	0.000	0.000
31	A	52	PRO	0	-0.011	-0.003	26.697	0.006	0.006	0.000	0.000	0.000	0.000
32	A	53	ARG	1	0.770	0.862	29.200	0.093	0.093	0.000	0.000	0.000	0.000
33	A	54	ILE	0	0.032	0.021	28.235	-0.002	-0.002	0.000	0.000	0.000	0.000
34	A	55	PRO	0	-0.014	0.006	29.543	0.002	0.002	0.000	0.000	0.000	0.000
35	A	56	LYS	1	0.931	0.947	25.764	0.076	0.076	0.000	0.000	0.000	0.000
36	A	57	GLU	-1	-0.844	-0.906	26.628	-0.110	-0.110	0.000	0.000	0.000	0.000
37	A	58	TYR	0	-0.059	-0.065	29.011	-0.005	-0.005	0.000	0.000	0.000	0.000
38	A	59	TRP	0	-0.017	0.008	22.336	-0.016	-0.016	0.000	0.000	0.000	0.000
39	A	60	GLU	-1	-0.739	-0.855	23.102	-0.315	-0.315	0.000	0.000	0.000	0.000
40	A	61	HIS	0	-0.021	-0.011	25.332	-0.013	-0.013	0.000	0.000	0.000	0.000
41	A	62	ARG	1	0.860	0.927	28.282	0.138	0.138	0.000	0.000	0.000	0.000
42	A	63	ILE	0	0.026	0.025	21.816	-0.002	-0.002	0.000	0.000	0.000	0.000
43	A	64	LYS	1	0.808	0.886	24.841	0.301	0.301	0.000	0.000	0.000	0.000
44	A	65	MET	0	-0.026	-0.001	27.270	-0.001	-0.001	0.000	0.000	0.000	0.000
45	A	66	CYS	0	-0.016	-0.004	26.882	0.012	0.012	0.000	0.000	0.000	0.000
46	A	67	LYS	1	0.864	0.924	22.276	0.470	0.470	0.000	0.000	0.000	0.000
47	A	68	ALA	0	-0.005	0.005	27.107	0.000	0.000	0.000	0.000	0.000	0.000
48	A	69	LEU	0	-0.055	-0.013	30.548	0.015	0.015	0.000	0.000	0.000	0.000
49	A	70	GLY	0	0.056	0.011	29.921	0.012	0.012	0.000	0.000	0.000	0.000
50	A	71	MET	0	-0.098	-0.023	26.933	-0.005	-0.005	0.000	0.000	0.000	0.000
51	A	72	ASN	0	0.006	-0.009	23.241	-0.013	-0.013	0.000	0.000	0.000	0.000
52	A	73	THR	0	0.004	-0.005	20.791	-0.062	-0.062	0.000	0.000	0.000	0.000
53	A	74	ILE	0	-0.033	-0.014	21.590	0.036	0.036	0.000	0.000	0.000	0.000
54	A	75	CYS	0	-0.034	0.003	21.837	-0.028	-0.028	0.000	0.000	0.000	0.000
55	A	76	LEU	0	-0.001	-0.003	20.061	0.018	0.018	0.000	0.000	0.000	0.000
56	A	77	TYR	0	-0.021	-0.044	23.175	0.009	0.009	0.000	0.000	0.000	0.000
57	A	78	VAL	0	-0.023	-0.004	21.312	-0.001	-0.001	0.000	0.000	0.000	0.000
58	A	79	PHE	0	0.024	0.003	24.611	0.016	0.016	0.000	0.000	0.000	0.000
59	A	80	TRP	0	0.024	-0.005	26.897	0.004	0.004	0.000	0.000	0.000	0.000
60	A	81	ASN	0	-0.047	-0.024	27.895	0.003	0.003	0.000	0.000	0.000	0.000
61	A	82	PHE	0	0.009	0.001	27.290	0.005	0.005	0.000	0.000	0.000	0.000
62	A	83	HIS	0	0.000	0.022	23.352	-0.013	-0.013	0.000	0.000	0.000	0.000
63	A	84	GLU	-1	-0.709	-0.818	26.821	0.085	0.085	0.000	0.000	0.000	0.000
64	A	85	PRO	0	-0.010	0.002	29.095	-0.002	-0.002	0.000	0.000	0.000	0.000
65	A	86	GLU	-1	-0.840	-0.929	31.979	0.045	0.045	0.000	0.000	0.000	0.000
66	A	87	GLU	-1	-0.812	-0.853	31.612	0.082	0.082	0.000	0.000	0.000	0.000
67	A	88	GLY	0	-0.027	-0.027	28.734	0.006	0.006	0.000	0.000	0.000	0.000
68	A	89	ARG	1	0.776	0.875	28.421	-0.045	-0.045	0.000	0.000	0.000	0.000
69	A	90	TYR	0	-0.028	-0.034	24.334	-0.007	-0.007	0.000	0.000	0.000	0.000
70	A	91	ASP	-1	-0.840	-0.911	25.409	0.023	0.023	0.000	0.000	0.000	0.000
71	A	92	PHE	0	0.054	0.008	20.661	-0.010	-0.010	0.000	0.000	0.000	0.000
72	A	93	ALA	0	0.041	0.036	21.762	-0.011	-0.011	0.000	0.000	0.000	0.000
73	A	94	GLY	0	-0.002	-0.016	24.201	-0.007	-0.007	0.000	0.000	0.000	0.000
74	A	95	GLN	0	-0.037	-0.038	24.907	-0.019	-0.019	0.000	0.000	0.000	0.000
75	A	96	LYS	1	0.818	0.900	24.545	-0.007	-0.007	0.000	0.000	0.000	0.000
76	A	97	ASP	-1	-0.730	-0.829	18.596	-0.117	-0.117	0.000	0.000	0.000	0.000
77	A	98	ILE	0	0.031	-0.005	18.753	-0.031	-0.031	0.000	0.000	0.000	0.000
78	A	99	ALA	0	0.080	0.045	14.924	-0.047	-0.047	0.000	0.000	0.000	0.000
79	A	100	ALA	0	-0.069	-0.030	16.428	-0.068	-0.068	0.000	0.000	0.000	0.000
80	A	101	PHE	0	0.002	0.003	18.553	-0.034	-0.034	0.000	0.000	0.000	0.000
81	A	102	CYS	0	-0.011	-0.003	15.505	-0.020	-0.020	0.000	0.000	0.000	0.000
82	A	103	ARG	1	0.845	0.920	13.549	0.188	0.188	0.000	0.000	0.000	0.000
83	A	104	LEU	0	0.059	0.026	15.751	-0.048	-0.048	0.000	0.000	0.000	0.000
84	A	105	ALA	0	-0.003	-0.001	18.448	-0.006	-0.006	0.000	0.000	0.000	0.000
85	A	106	GLN	0	-0.022	-0.015	10.437	0.107	0.107	0.000	0.000	0.000	0.000
86	A	107	GLU	-1	-0.954	-0.987	16.122	-0.504	-0.504	0.000	0.000	0.000	0.000
87	A	108	ASN	0	-0.058	-0.025	17.741	0.047	0.047	0.000	0.000	0.000	0.000
88	A	109	GLY	0	-0.001	0.008	18.147	0.035	0.035	0.000	0.000	0.000	0.000
89	A	110	MET	0	-0.063	-0.012	18.896	0.045	0.045	0.000	0.000	0.000	0.000
90	A	111	TYR	0	0.033	0.024	14.972	-0.078	-0.078	0.000	0.000	0.000	0.000
91	A	112	VAL	0	-0.013	-0.015	16.885	0.070	0.070	0.000	0.000	0.000	0.000
92	A	113	ILE	0	0.010	0.012	18.023	-0.030	-0.030	0.000	0.000	0.000	0.000
93	A	114	VAL	0	0.019	0.010	17.512	0.025	0.025	0.000	0.000	0.000	0.000
94	A	115	ARG	1	0.816	0.835	20.585	0.171	0.171	0.000	0.000	0.000	0.000
95	A	116	PRO	0	-0.014	-0.008	20.815	0.009	0.009	0.000	0.000	0.000	0.000
96	A	117	GLY	0	0.012	0.029	22.920	0.023	0.023	0.000	0.000	0.000	0.000
97	A	118	PRO	0	-0.017	-0.026	26.526	-0.002	-0.002	0.000	0.000	0.000	0.000
98	A	119	TYR	0	-0.036	-0.049	28.171	-0.001	-0.001	0.000	0.000	0.000	0.000
99	A	120	VAL	0	-0.007	-0.015	28.110	-0.007	-0.007	0.000	0.000	0.000	0.000
100	A	121	CYS	0	-0.058	0.003	30.792	-0.006	-0.006	0.000	0.000	0.000	0.000
101	A	122	ALA	0	0.082	0.033	31.779	0.005	0.005	0.000	0.000	0.000	0.000
102	A	123	GLU	-1	-0.741	-0.831	33.870	-0.083	-0.083	0.000	0.000	0.000	0.000
103	A	124	TRP	0	-0.026	-0.016	31.936	-0.003	-0.003	0.000	0.000	0.000	0.000
104	A	125	GLU	-1	-0.767	-0.867	35.774	-0.011	-0.011	0.000	0.000	0.000	0.000
105	A	126	MET	0	-0.037	0.002	35.523	0.001	0.001	0.000	0.000	0.000	0.000
106	A	127	GLY	0	0.029	0.020	35.144	0.002	0.002	0.000	0.000	0.000	0.000
107	A	128	GLY	0	-0.029	-0.008	31.409	-0.004	-0.004	0.000	0.000	0.000	0.000
108	A	129	LEU	0	0.028	0.020	31.420	0.007	0.007	0.000	0.000	0.000	0.000
109	A	130	PRO	0	0.015	0.009	31.471	-0.004	-0.004	0.000	0.000	0.000	0.000
110	A	131	TRP	0	-0.005	-0.003	34.120	0.003	0.003	0.000	0.000	0.000	0.000
111	A	132	TRP	0	-0.043	-0.030	31.047	0.002	0.002	0.000	0.000	0.000	0.000
112	A	133	LEU	0	0.029	0.023	33.264	0.005	0.005	0.000	0.000	0.000	0.000
113	A	134	LEU	0	0.001	-0.003	37.252	0.002	0.002	0.000	0.000	0.000	0.000
114	A	135	LYS	1	0.805	0.922	38.464	-0.044	-0.044	0.000	0.000	0.000	0.000
115	A	136	LYS	1	0.772	0.898	39.520	-0.040	-0.040	0.000	0.000	0.000	0.000
116	A	137	LYS	1	0.979	0.967	42.040	-0.031	-0.031	0.000	0.000	0.000	0.000
117	A	138	ASP	-1	-0.854	-0.925	43.781	0.036	0.036	0.000	0.000	0.000	0.000
118	A	139	ILE	0	-0.075	-0.020	36.800	0.002	0.002	0.000	0.000	0.000	0.000
119	A	140	LYS	1	0.849	0.922	39.232	-0.025	-0.025	0.000	0.000	0.000	0.000
120	A	141	LEU	0	-0.001	0.006	35.980	0.003	0.003	0.000	0.000	0.000	0.000
121	A	142	ARG	1	0.797	0.872	32.964	0.030	0.030	0.000	0.000	0.000	0.000
122	A	143	GLU	-1	-0.755	-0.876	35.014	0.007	0.007	0.000	0.000	0.000	0.000
123	A	144	GLN	0	-0.007	-0.019	32.681	0.000	0.000	0.000	0.000	0.000	0.000
124	A	145	ASP	-1	-0.789	-0.881	35.369	0.050	0.050	0.000	0.000	0.000	0.000
125	A	146	PRO	0	0.023	-0.001	34.411	0.002	0.002	0.000	0.000	0.000	0.000
126	A	147	TYR	0	-0.076	-0.057	33.586	0.005	0.005	0.000	0.000	0.000	0.000
127	A	148	TYR	0	0.020	-0.005	31.963	0.001	0.001	0.000	0.000	0.000	0.000
128	A	149	MET	0	-0.022	0.002	29.766	-0.003	-0.003	0.000	0.000	0.000	0.000
129	A	150	GLU	-1	-0.828	-0.886	28.031	0.146	0.146	0.000	0.000	0.000	0.000
130	A	151	ARG	1	0.822	0.888	28.140	-0.084	-0.084	0.000	0.000	0.000	0.000
131	A	152	VAL	0	0.000	0.007	26.674	-0.001	-0.001	0.000	0.000	0.000	0.000
132	A	153	LYS	1	0.879	0.910	24.045	-0.148	-0.148	0.000	0.000	0.000	0.000
133	A	154	LEU	0	-0.056	-0.022	23.298	0.015	0.015	0.000	0.000	0.000	0.000
134	A	155	PHE	0	0.015	0.005	22.904	0.008	0.008	0.000	0.000	0.000	0.000
135	A	156	LEU	0	0.027	0.007	21.462	-0.006	-0.006	0.000	0.000	0.000	0.000
136	A	157	ASN	0	0.043	0.015	18.831	-0.011	-0.011	0.000	0.000	0.000	0.000
137	A	158	GLU	-1	-0.874	-0.905	17.980	0.228	0.228	0.000	0.000	0.000	0.000
138	A	159	VAL	0	-0.015	-0.016	18.177	-0.010	-0.010	0.000	0.000	0.000	0.000
139	A	160	GLY	0	0.054	0.023	15.599	-0.042	-0.042	0.000	0.000	0.000	0.000
140	A	161	LYS	1	0.747	0.850	13.890	-0.268	-0.268	0.000	0.000	0.000	0.000
141	A	162	GLN	0	-0.070	-0.021	13.500	-0.027	-0.027	0.000	0.000	0.000	0.000
142	A	163	LEU	0	0.009	-0.004	13.474	-0.067	-0.067	0.000	0.000	0.000	0.000
143	A	164	ALA	0	0.026	0.030	11.576	-0.116	-0.116	0.000	0.000	0.000	0.000
144	A	165	ASP	-1	-0.841	-0.913	6.470	0.370	0.370	0.000	0.000	0.000	0.000
145	A	166	LEU	0	-0.005	-0.004	7.998	-0.268	-0.268	0.000	0.000	0.000	0.000
146	A	167	GLN	0	-0.020	-0.019	9.628	0.003	0.003	0.000	0.000	0.000	0.000
147	A	168	ILE	0	0.013	0.018	8.865	-0.323	-0.323	0.000	0.000	0.000	0.000
148	A	169	SER	0	0.023	0.020	8.387	-0.432	-0.432	0.000	0.000	0.000	0.000
149	A	170	LYS	1	0.767	0.861	4.701	-0.612	-0.488	-0.001	-0.008	-0.114	0.000
150	A	171	GLY	0	0.029	0.022	5.008	-0.914	-0.857	-0.001	-0.002	-0.054	0.000
151	A	172	GLY	0	-0.028	0.003	7.231	0.378	0.378	0.000	0.000	0.000	0.000
152	A	173	ASN	0	-0.027	-0.031	9.831	-0.039	-0.039	0.000	0.000	0.000	0.000
153	A	174	ILE	0	-0.006	-0.001	13.042	0.118	0.118	0.000	0.000	0.000	0.000
154	A	175	ILE	0	0.019	0.001	13.697	-0.087	-0.087	0.000	0.000	0.000	0.000
155	A	176	MET	0	-0.008	0.001	16.289	0.041	0.041	0.000	0.000	0.000	0.000
156	A	177	VAL	0	-0.003	0.002	16.616	-0.003	-0.003	0.000	0.000	0.000	0.000
157	A	178	GLN	0	-0.030	-0.020	19.592	0.000	0.000	0.000	0.000	0.000	0.000
158	A	179	VAL	0	-0.018	-0.013	22.950	0.018	0.018	0.000	0.000	0.000	0.000
159	A	180	GLU	-1	-0.733	-0.807	25.389	-0.027	-0.027	0.000	0.000	0.000	0.000
160	A	181	ASN	0	0.033	0.007	27.855	-0.026	-0.026	0.000	0.000	0.000	0.000
161	A	182	GLU	-1	-0.773	-0.864	30.433	-0.072	-0.072	0.000	0.000	0.000	0.000
162	A	183	TYR	0	-0.068	-0.040	33.210	0.008	0.008	0.000	0.000	0.000	0.000
163	A	184	GLY	0	-0.008	-0.019	35.057	0.007	0.007	0.000	0.000	0.000	0.000
164	A	185	ALA	0	-0.039	-0.011	37.399	0.003	0.003	0.000	0.000	0.000	0.000
165	A	186	PHE	0	-0.104	-0.056	37.473	0.003	0.003	0.000	0.000	0.000	0.000
166	A	187	GLY	0	-0.004	-0.003	38.927	0.005	0.005	0.000	0.000	0.000	0.000
167	A	188	ILE	0	-0.025	-0.013	38.472	-0.005	-0.005	0.000	0.000	0.000	0.000
168	A	189	ASP	-1	-0.828	-0.911	36.021	0.019	0.019	0.000	0.000	0.000	0.000
169	A	190	LYS	1	0.899	0.960	33.585	0.030	0.030	0.000	0.000	0.000	0.000
170	A	191	PRO	0	-0.018	0.012	32.440	0.001	0.001	0.000	0.000	0.000	0.000
171	A	192	TYR	0	0.007	-0.029	31.333	0.009	0.009	0.000	0.000	0.000	0.000
172	A	193	ILE	0	-0.014	-0.008	29.498	0.003	0.003	0.000	0.000	0.000	0.000
173	A	194	SER	0	-0.027	-0.030	28.197	-0.005	-0.005	0.000	0.000	0.000	0.000
174	A	195	GLU	-1	-0.842	-0.919	26.961	0.075	0.075	0.000	0.000	0.000	0.000
175	A	196	ILE	0	0.007	-0.001	25.870	0.009	0.009	0.000	0.000	0.000	0.000
176	A	197	ARG	1	0.792	0.858	23.660	-0.011	-0.011	0.000	0.000	0.000	0.000
177	A	198	ASP	-1	-0.774	-0.898	22.348	0.054	0.054	0.000	0.000	0.000	0.000
178	A	199	MET	0	-0.096	-0.010	21.759	0.026	0.026	0.000	0.000	0.000	0.000
179	A	200	VAL	0	-0.002	0.008	19.240	0.018	0.018	0.000	0.000	0.000	0.000
180	A	201	LYS	1	0.842	0.925	17.708	-0.019	-0.019	0.000	0.000	0.000	0.000
181	A	202	GLN	0	-0.080	-0.063	16.807	0.050	0.050	0.000	0.000	0.000	0.000
182	A	203	ALA	0	-0.022	0.006	17.374	0.052	0.052	0.000	0.000	0.000	0.000
183	A	204	GLY	0	0.006	-0.001	13.328	0.025	0.025	0.000	0.000	0.000	0.000
184	A	205	PHE	0	-0.053	-0.013	12.673	-0.049	-0.049	0.000	0.000	0.000	0.000
185	A	206	THR	0	-0.011	-0.020	12.953	0.019	0.019	0.000	0.000	0.000	0.000
186	A	207	GLY	0	-0.023	0.003	11.381	0.039	0.039	0.000	0.000	0.000	0.000
187	A	208	VAL	0	-0.033	-0.012	12.414	-0.147	-0.147	0.000	0.000	0.000	0.000
188	A	209	PRO	0	-0.027	0.002	15.252	0.082	0.082	0.000	0.000	0.000	0.000
189	A	210	LEU	0	0.003	0.008	18.152	-0.007	-0.007	0.000	0.000	0.000	0.000
190	A	211	PHE	0	-0.007	-0.014	21.188	0.007	0.007	0.000	0.000	0.000	0.000
191	A	212	GLN	0	0.026	0.004	24.604	0.010	0.010	0.000	0.000	0.000	0.000
192	A	213	CYS	0	-0.028	0.023	28.016	-0.007	-0.007	0.000	0.000	0.000	0.000
193	A	214	ASP	-1	-0.748	-0.884	30.549	-0.048	-0.048	0.000	0.000	0.000	0.000
194	A	215	TRP	0	-0.011	-0.012	34.342	-0.004	-0.004	0.000	0.000	0.000	0.000
195	A	216	ASN	0	0.006	-0.005	37.651	0.005	0.005	0.000	0.000	0.000	0.000
196	A	217	SER	0	-0.027	-0.006	39.146	0.002	0.002	0.000	0.000	0.000	0.000
197	A	218	ASN	0	0.001	-0.001	37.971	0.001	0.001	0.000	0.000	0.000	0.000
198	A	219	PHE	0	0.054	0.039	34.341	0.004	0.004	0.000	0.000	0.000	0.000
199	A	220	GLU	-1	-0.746	-0.849	35.395	-0.051	-0.051	0.000	0.000	0.000	0.000
200	A	221	ASN	0	-0.030	-0.018	37.201	0.006	0.006	0.000	0.000	0.000	0.000
201	A	222	ASN	0	-0.005	-0.045	33.751	0.013	0.013	0.000	0.000	0.000	0.000
202	A	223	ALA	0	0.003	0.038	31.939	0.002	0.002	0.000	0.000	0.000	0.000
203	A	224	LEU	0	0.020	0.016	28.186	0.011	0.011	0.000	0.000	0.000	0.000
204	A	225	ASP	-1	-0.886	-0.948	29.182	-0.054	-0.054	0.000	0.000	0.000	0.000
205	A	226	ASP	-1	-0.848	-0.895	24.601	-0.028	-0.028	0.000	0.000	0.000	0.000
206	A	227	LEU	0	-0.018	0.013	23.785	-0.010	-0.010	0.000	0.000	0.000	0.000
207	A	228	LEU	0	0.034	0.024	24.114	0.003	0.003	0.000	0.000	0.000	0.000
208	A	229	TRP	0	-0.051	-0.056	26.284	0.007	0.007	0.000	0.000	0.000	0.000
209	A	230	THR	0	-0.033	-0.030	27.340	-0.012	-0.012	0.000	0.000	0.000	0.000
210	A	231	ILE	0	-0.021	-0.014	30.500	0.012	0.012	0.000	0.000	0.000	0.000
211	A	232	ASN	0	0.009	0.000	31.993	-0.023	-0.023	0.000	0.000	0.000	0.000
212	A	233	PHE	0	0.015	-0.003	34.742	0.008	0.008	0.000	0.000	0.000	0.000
213	A	234	GLY	0	0.045	0.026	37.409	-0.006	-0.006	0.000	0.000	0.000	0.000
214	A	235	THR	0	-0.007	-0.034	40.030	0.001	0.001	0.000	0.000	0.000	0.000
215	A	236	GLY	0	-0.031	-0.008	41.835	0.005	0.005	0.000	0.000	0.000	0.000
216	A	237	ALA	0	-0.043	-0.001	40.977	0.005	0.005	0.000	0.000	0.000	0.000
217	A	238	ASN	0	-0.011	-0.012	42.695	-0.009	-0.009	0.000	0.000	0.000	0.000
218	A	239	ILE	0	0.080	0.034	38.109	0.001	0.001	0.000	0.000	0.000	0.000
219	A	240	ASP	-1	-0.799	-0.897	39.730	-0.109	-0.109	0.000	0.000	0.000	0.000
220	A	241	GLU	-1	-0.933	-0.964	41.501	-0.074	-0.074	0.000	0.000	0.000	0.000
221	A	242	GLN	0	-0.046	-0.024	38.645	0.002	0.002	0.000	0.000	0.000	0.000
222	A	243	PHE	0	0.062	0.020	33.519	-0.001	-0.001	0.000	0.000	0.000	0.000
223	A	244	LYS	1	0.876	0.952	37.909	0.067	0.067	0.000	0.000	0.000	0.000
224	A	245	ARG	1	0.808	0.862	39.700	0.057	0.057	0.000	0.000	0.000	0.000
225	A	246	LEU	0	0.036	0.016	32.022	0.003	0.003	0.000	0.000	0.000	0.000
226	A	247	LYS	1	0.886	0.940	35.601	0.108	0.108	0.000	0.000	0.000	0.000
227	A	248	GLU	-1	-0.915	-0.951	37.071	-0.065	-0.065	0.000	0.000	0.000	0.000
228	A	249	LEU	0	-0.042	-0.015	35.871	0.002	0.002	0.000	0.000	0.000	0.000
229	A	250	ARG	1	0.829	0.920	28.481	0.100	0.100	0.000	0.000	0.000	0.000
230	A	251	PRO	0	-0.002	0.011	33.624	-0.010	-0.010	0.000	0.000	0.000	0.000
231	A	252	ASP	-1	-0.815	-0.893	30.448	-0.137	-0.137	0.000	0.000	0.000	0.000
232	A	253	THR	0	-0.007	0.002	28.938	-0.013	-0.013	0.000	0.000	0.000	0.000
233	A	254	PRO	0	-0.022	0.019	25.511	0.006	0.006	0.000	0.000	0.000	0.000
234	A	255	LEU	0	-0.009	-0.008	28.790	0.013	0.013	0.000	0.000	0.000	0.000
235	A	256	MET	0	0.006	-0.011	25.479	-0.016	-0.016	0.000	0.000	0.000	0.000
236	A	257	CYS	0	-0.028	0.003	30.126	0.014	0.014	0.000	0.000	0.000	0.000
237	A	258	SER	0	-0.016	-0.017	28.505	-0.014	-0.014	0.000	0.000	0.000	0.000
238	A	259	GLU	-1	-0.801	-0.855	29.275	-0.129	-0.129	0.000	0.000	0.000	0.000
239	A	260	PHE	0	0.030	0.004	32.070	0.010	0.010	0.000	0.000	0.000	0.000
240	A	261	TRP	0	-0.043	-0.040	34.368	-0.002	-0.002	0.000	0.000	0.000	0.000
241	A	262	SER	0	0.020	0.011	37.161	0.007	0.007	0.000	0.000	0.000	0.000
242	A	263	GLY	0	0.013	0.022	38.340	-0.006	-0.006	0.000	0.000	0.000	0.000
243	A	264	TRP	0	-0.075	-0.052	40.738	0.005	0.005	0.000	0.000	0.000	0.000
244	A	265	PHE	0	0.027	0.015	40.081	-0.002	-0.002	0.000	0.000	0.000	0.000
245	A	266	ASP	-1	-0.775	-0.864	42.190	-0.060	-0.060	0.000	0.000	0.000	0.000
246	A	267	HIS	0	0.010	-0.004	44.049	0.002	0.002	0.000	0.000	0.000	0.000
247	A	268	TRP	0	0.006	0.004	44.890	0.001	0.001	0.000	0.000	0.000	0.000
248	A	269	GLY	0	0.009	-0.001	49.123	0.002	0.002	0.000	0.000	0.000	0.000
249	A	270	ALA	0	-0.053	-0.016	49.598	0.001	0.001	0.000	0.000	0.000	0.000
250	A	271	LYS	1	0.902	0.939	51.528	0.054	0.054	0.000	0.000	0.000	0.000
251	A	272	HIS	0	-0.011	-0.009	45.565	-0.002	-0.002	0.000	0.000	0.000	0.000
252	A	273	GLU	-1	-0.900	-0.919	47.885	-0.059	-0.059	0.000	0.000	0.000	0.000
253	A	274	THR	0	0.015	0.018	45.637	-0.002	-0.002	0.000	0.000	0.000	0.000
254	A	275	ARG	1	0.762	0.852	43.747	0.075	0.075	0.000	0.000	0.000	0.000
255	A	276	SER	0	-0.014	-0.020	44.722	-0.005	-0.005	0.000	0.000	0.000	0.000
256	A	277	ALA	0	0.036	0.009	42.698	-0.003	-0.003	0.000	0.000	0.000	0.000
257	A	278	GLU	-1	-0.769	-0.854	42.645	-0.094	-0.094	0.000	0.000	0.000	0.000
258	A	279	GLU	-1	-0.884	-0.933	43.994	-0.097	-0.097	0.000	0.000	0.000	0.000
259	A	280	LEU	0	-0.011	0.000	36.809	-0.002	-0.002	0.000	0.000	0.000	0.000
260	A	281	VAL	0	0.035	0.008	39.414	-0.008	-0.008	0.000	0.000	0.000	0.000
261	A	282	LYS	1	0.798	0.877	40.353	0.089	0.089	0.000	0.000	0.000	0.000
262	A	283	GLY	0	0.039	0.019	40.200	-0.003	-0.003	0.000	0.000	0.000	0.000
263	A	284	MET	0	-0.008	-0.012	33.421	-0.003	-0.003	0.000	0.000	0.000	0.000
264	A	285	LYS	1	0.841	0.901	36.493	0.136	0.136	0.000	0.000	0.000	0.000
265	A	286	GLU	-1	-0.840	-0.913	38.377	-0.117	-0.117	0.000	0.000	0.000	0.000
266	A	287	MET	0	-0.067	-0.029	34.067	-0.003	-0.003	0.000	0.000	0.000	0.000
267	A	288	LEU	0	0.011	0.006	32.251	-0.010	-0.010	0.000	0.000	0.000	0.000
268	A	289	ASP	-1	-0.786	-0.841	34.543	-0.159	-0.159	0.000	0.000	0.000	0.000
269	A	290	ARG	1	0.683	0.820	36.279	0.122	0.122	0.000	0.000	0.000	0.000
270	A	291	ASN	0	-0.037	-0.017	30.983	-0.014	-0.014	0.000	0.000	0.000	0.000
271	A	292	ILE	0	-0.054	-0.005	30.645	-0.010	-0.010	0.000	0.000	0.000	0.000
272	A	293	SER	0	0.043	0.018	27.228	-0.014	-0.014	0.000	0.000	0.000	0.000
273	A	294	PHE	0	-0.022	-0.031	28.728	0.017	0.017	0.000	0.000	0.000	0.000
274	A	295	SER	0	0.034	0.000	27.664	-0.029	-0.029	0.000	0.000	0.000	0.000
275	A	296	LEU	0	-0.020	-0.001	29.286	0.018	0.018	0.000	0.000	0.000	0.000
276	A	297	TYR	0	-0.012	-0.040	31.503	-0.009	-0.009	0.000	0.000	0.000	0.000
277	A	298	MET	0	-0.038	0.004	30.939	0.006	0.006	0.000	0.000	0.000	0.000
278	A	299	THR	0	0.038	0.012	30.500	0.000	0.000	0.000	0.000	0.000	0.000
279	A	300	HIS	0	-0.048	-0.042	30.916	0.002	0.002	0.000	0.000	0.000	0.000
280	A	301	GLY	0	0.063	0.039	31.937	-0.004	-0.004	0.000	0.000	0.000	0.000
281	A	302	GLY	0	-0.032	0.005	33.198	-0.001	-0.001	0.000	0.000	0.000	0.000
282	A	303	THR	0	-0.006	-0.061	34.728	0.005	0.005	0.000	0.000	0.000	0.000
283	A	304	SER	0	-0.010	0.005	35.255	-0.003	-0.003	0.000	0.000	0.000	0.000
284	A	305	PHE	0	-0.021	-0.011	33.382	0.008	0.008	0.000	0.000	0.000	0.000
285	A	306	GLY	0	-0.007	-0.020	37.125	0.004	0.004	0.000	0.000	0.000	0.000
286	A	307	HIS	1	0.823	0.924	36.331	0.018	0.018	0.000	0.000	0.000	0.000
287	A	308	TRP	0	0.031	0.016	33.313	0.006	0.006	0.000	0.000	0.000	0.000
288	A	309	GLY	0	0.051	0.046	36.747	-0.003	-0.003	0.000	0.000	0.000	0.000
289	A	310	GLY	0	0.021	0.030	39.028	0.006	0.006	0.000	0.000	0.000	0.000
290	A	311	ALA	0	-0.019	-0.016	39.820	0.001	0.001	0.000	0.000	0.000	0.000
291	A	312	ASN	0	-0.005	-0.006	42.464	0.002	0.002	0.000	0.000	0.000	0.000
292	A	313	PHE	0	0.044	0.037	43.700	0.005	0.005	0.000	0.000	0.000	0.000
293	A	314	PRO	0	0.013	0.010	45.710	-0.003	-0.003	0.000	0.000	0.000	0.000
294	A	315	ASN	0	-0.088	-0.063	48.272	0.003	0.003	0.000	0.000	0.000	0.000
295	A	316	PHE	0	0.053	0.021	45.696	-0.003	-0.003	0.000	0.000	0.000	0.000
296	A	317	SER	0	0.005	-0.025	47.175	-0.001	-0.001	0.000	0.000	0.000	0.000
297	A	318	PRO	0	-0.020	0.007	44.758	-0.002	-0.002	0.000	0.000	0.000	0.000
298	A	319	THR	0	0.059	0.021	40.462	-0.001	-0.001	0.000	0.000	0.000	0.000
299	A	320	CYS	0	-0.062	-0.034	43.296	0.004	0.004	0.000	0.000	0.000	0.000
300	A	321	THR	0	-0.022	-0.026	40.581	-0.001	-0.001	0.000	0.000	0.000	0.000
301	A	322	SER	0	-0.076	-0.065	39.760	-0.005	-0.005	0.000	0.000	0.000	0.000
302	A	323	TYR	0	-0.084	-0.078	33.857	0.002	0.002	0.000	0.000	0.000	0.000
303	A	324	ASP	-1	-0.800	-0.900	37.069	-0.108	-0.108	0.000	0.000	0.000	0.000
304	A	325	TYR	0	0.000	-0.010	37.196	-0.008	-0.008	0.000	0.000	0.000	0.000
305	A	326	ASP	-1	-0.783	-0.876	39.262	-0.096	-0.096	0.000	0.000	0.000	0.000
306	A	327	ALA	0	0.023	0.031	35.787	-0.003	-0.003	0.000	0.000	0.000	0.000
307	A	328	PRO	0	-0.025	-0.011	34.990	0.003	0.003	0.000	0.000	0.000	0.000
308	A	329	ILE	0	-0.021	0.019	31.710	0.002	0.002	0.000	0.000	0.000	0.000
309	A	330	ASN	0	0.084	0.046	35.829	0.002	0.002	0.000	0.000	0.000	0.000
310	A	331	GLU	-1	-0.783	-0.850	36.664	-0.087	-0.087	0.000	0.000	0.000	0.000
311	A	332	SER	0	-0.090	-0.058	36.320	-0.003	-0.003	0.000	0.000	0.000	0.000
312	A	333	GLY	0	-0.012	-0.021	34.570	-0.003	-0.003	0.000	0.000	0.000	0.000
313	A	334	LYS	1	0.847	0.934	35.257	0.097	0.097	0.000	0.000	0.000	0.000
314	A	335	VAL	0	0.065	0.029	37.290	-0.001	-0.001	0.000	0.000	0.000	0.000
315	A	336	THR	0	0.001	-0.007	38.943	0.009	0.009	0.000	0.000	0.000	0.000
316	A	337	PRO	0	0.022	-0.015	41.166	-0.006	-0.006	0.000	0.000	0.000	0.000
317	A	338	LYS	1	0.855	0.935	39.250	0.103	0.103	0.000	0.000	0.000	0.000
318	A	339	TYR	0	-0.038	-0.033	32.402	-0.003	-0.003	0.000	0.000	0.000	0.000
319	A	340	LEU	0	0.006	0.000	37.657	-0.008	-0.008	0.000	0.000	0.000	0.000
320	A	341	GLU	-1	-0.909	-0.958	39.934	-0.121	-0.121	0.000	0.000	0.000	0.000
321	A	342	VAL	0	0.024	0.002	34.966	-0.004	-0.004	0.000	0.000	0.000	0.000
322	A	343	ARG	1	0.820	0.903	33.494	0.198	0.198	0.000	0.000	0.000	0.000
323	A	344	ASN	0	-0.036	-0.030	36.022	-0.014	-0.014	0.000	0.000	0.000	0.000
324	A	345	LEU	0	-0.041	-0.001	37.105	-0.001	-0.001	0.000	0.000	0.000	0.000
325	A	346	LEU	0	0.023	-0.004	31.603	-0.004	-0.004	0.000	0.000	0.000	0.000
326	A	347	GLY	0	0.023	0.011	33.364	-0.013	-0.013	0.000	0.000	0.000	0.000
327	A	348	ASN	0	-0.107	-0.049	34.628	-0.003	-0.003	0.000	0.000	0.000	0.000
328	A	349	TYR	0	-0.073	-0.054	32.503	0.003	0.003	0.000	0.000	0.000	0.000
329	A	350	LEU	0	-0.011	0.004	29.102	-0.021	-0.021	0.000	0.000	0.000	0.000
330	A	351	PRO	0	0.032	0.007	26.531	0.013	0.013	0.000	0.000	0.000	0.000
331	A	352	GLU	-1	-0.933	-0.968	29.651	-0.229	-0.229	0.000	0.000	0.000	0.000
332	A	353	GLY	0	-0.047	-0.021	31.145	-0.011	-0.011	0.000	0.000	0.000	0.000
333	A	354	GLU	-1	-0.930	-0.961	26.368	-0.380	-0.380	0.000	0.000	0.000	0.000
334	A	355	THR	0	-0.049	-0.028	30.282	0.031	0.031	0.000	0.000	0.000	0.000
335	A	356	LEU	0	-0.019	0.001	30.227	-0.020	-0.020	0.000	0.000	0.000	0.000
336	A	357	PRO	0	-0.016	-0.010	27.230	0.006	0.006	0.000	0.000	0.000	0.000
337	A	358	GLU	-1	-0.859	-0.920	30.137	-0.183	-0.183	0.000	0.000	0.000	0.000
338	A	359	ILE	0	-0.034	-0.022	31.661	-0.010	-0.010	0.000	0.000	0.000	0.000
339	A	360	PRO	0	-0.038	-0.018	30.420	0.007	0.007	0.000	0.000	0.000	0.000
340	A	361	ASP	-1	-0.872	-0.923	33.188	-0.152	-0.152	0.000	0.000	0.000	0.000
341	A	362	SER	0	-0.065	-0.030	35.313	-0.001	-0.001	0.000	0.000	0.000	0.000
342	A	363	ILE	0	0.037	0.024	33.753	0.003	0.003	0.000	0.000	0.000	0.000
343	A	364	PRO	0	0.016	0.013	37.636	0.005	0.005	0.000	0.000	0.000	0.000
344	A	365	THR	0	-0.002	-0.009	41.082	0.000	0.000	0.000	0.000	0.000	0.000
345	A	366	ILE	0	-0.015	0.010	43.480	0.002	0.002	0.000	0.000	0.000	0.000
346	A	367	ALA	0	-0.013	-0.007	45.997	0.000	0.000	0.000	0.000	0.000	0.000
347	A	368	ILE	0	-0.039	-0.012	45.611	0.001	0.001	0.000	0.000	0.000	0.000
348	A	369	PRO	0	0.022	0.009	50.187	0.001	0.001	0.000	0.000	0.000	0.000
349	A	370	THR	0	0.000	-0.015	53.119	0.000	0.000	0.000	0.000	0.000	0.000
350	A	371	ILE	0	0.015	0.027	49.125	0.002	0.002	0.000	0.000	0.000	0.000
351	A	372	LYS	1	0.898	0.931	53.547	0.025	0.025	0.000	0.000	0.000	0.000
352	A	373	MET	0	-0.061	-0.010	50.710	0.000	0.000	0.000	0.000	0.000	0.000
353	A	374	THR	0	0.001	-0.008	54.475	0.002	0.002	0.000	0.000	0.000	0.000
354	A	375	GLU	-1	-0.862	-0.901	52.687	-0.007	-0.007	0.000	0.000	0.000	0.000
355	A	376	MET	0	-0.034	0.000	54.950	-0.002	-0.002	0.000	0.000	0.000	0.000
356	A	377	ALA	0	0.048	0.016	53.696	0.002	0.002	0.000	0.000	0.000	0.000
357	A	378	VAL	0	0.013	0.022	54.929	0.000	0.000	0.000	0.000	0.000	0.000
358	A	379	LEU	0	0.033	0.001	52.065	0.002	0.002	0.000	0.000	0.000	0.000
359	A	380	PHE	0	-0.014	-0.020	55.321	0.002	0.002	0.000	0.000	0.000	0.000
360	A	381	ASP	-1	-0.897	-0.937	58.223	0.004	0.004	0.000	0.000	0.000	0.000
361	A	382	ASN	0	-0.073	-0.044	53.315	0.002	0.002	0.000	0.000	0.000	0.000
362	A	383	LEU	0	-0.019	0.006	52.836	0.000	0.000	0.000	0.000	0.000	0.000
363	A	384	PRO	0	-0.017	0.004	49.805	0.001	0.001	0.000	0.000	0.000	0.000
364	A	385	HIS	0	0.039	0.000	51.757	-0.002	-0.002	0.000	0.000	0.000	0.000
365	A	386	PRO	0	-0.040	-0.002	52.210	0.000	0.000	0.000	0.000	0.000	0.000
366	A	387	LYS	1	0.869	0.933	45.845	-0.025	-0.025	0.000	0.000	0.000	0.000
367	A	388	GLU	-1	-0.875	-0.933	52.740	0.020	0.020	0.000	0.000	0.000	0.000
368	A	389	SER	0	-0.084	-0.069	54.450	0.003	0.003	0.000	0.000	0.000	0.000
369	A	390	GLU	-1	-0.803	-0.874	56.491	0.020	0.020	0.000	0.000	0.000	0.000
370	A	391	ASP	-1	-0.835	-0.911	57.265	0.016	0.016	0.000	0.000	0.000	0.000
371	A	392	ILE	0	-0.028	0.008	54.586	0.001	0.001	0.000	0.000	0.000	0.000
372	A	393	ARG	1	0.861	0.934	48.833	-0.027	-0.027	0.000	0.000	0.000	0.000
373	A	394	THR	0	0.041	0.009	46.226	0.000	0.000	0.000	0.000	0.000	0.000
374	A	395	MET	0	-0.031	-0.017	44.954	0.002	0.002	0.000	0.000	0.000	0.000
375	A	396	GLU	-1	-0.700	-0.818	42.054	0.011	0.011	0.000	0.000	0.000	0.000
376	A	397	ALA	0	-0.013	0.002	44.035	0.005	0.005	0.000	0.000	0.000	0.000
377	A	398	PHE	0	0.005	0.004	46.635	0.003	0.003	0.000	0.000	0.000	0.000
378	A	399	ASP	-1	-0.871	-0.932	41.520	0.043	0.043	0.000	0.000	0.000	0.000
379	A	400	GLN	0	-0.040	-0.040	42.413	0.002	0.002	0.000	0.000	0.000	0.000
380	A	401	GLY	0	0.079	0.028	39.594	-0.001	-0.001	0.000	0.000	0.000	0.000
381	A	402	TRP	0	-0.048	-0.052	34.513	-0.004	-0.004	0.000	0.000	0.000	0.000
382	A	403	GLY	0	0.036	0.026	41.866	0.003	0.003	0.000	0.000	0.000	0.000
383	A	404	SER	0	-0.008	-0.007	44.800	-0.003	-0.003	0.000	0.000	0.000	0.000
384	A	405	ILE	0	0.003	0.012	48.177	0.003	0.003	0.000	0.000	0.000	0.000
385	A	406	LEU	0	-0.043	-0.009	50.477	-0.002	-0.002	0.000	0.000	0.000	0.000
386	A	407	TYR	0	0.013	-0.001	51.582	0.001	0.001	0.000	0.000	0.000	0.000
387	A	408	ARG	1	0.824	0.881	56.339	-0.010	-0.010	0.000	0.000	0.000	0.000
388	A	409	THR	0	0.041	0.014	59.609	0.001	0.001	0.000	0.000	0.000	0.000
389	A	410	SER	0	-0.059	-0.027	62.817	-0.001	-0.001	0.000	0.000	0.000	0.000
390	A	411	LEU	0	-0.019	-0.002	66.286	0.000	0.000	0.000	0.000	0.000	0.000
391	A	412	SER	0	0.039	-0.007	69.264	0.000	0.000	0.000	0.000	0.000	0.000
392	A	413	ALA	0	-0.069	-0.045	72.920	-0.001	-0.001	0.000	0.000	0.000	0.000
393	A	414	SER	0	0.003	-0.004	75.521	0.000	0.000	0.000	0.000	0.000	0.000
394	A	415	ASP	-1	-0.905	-0.944	77.279	0.003	0.003	0.000	0.000	0.000	0.000
395	A	416	LYS	1	0.810	0.885	78.523	-0.001	-0.001	0.000	0.000	0.000	0.000
396	A	417	GLU	-1	-0.813	-0.873	73.656	-0.004	-0.004	0.000	0.000	0.000	0.000
397	A	418	GLN	0	0.023	0.018	71.875	0.001	0.001	0.000	0.000	0.000	0.000
398	A	419	THR	0	-0.031	-0.018	68.923	-0.001	-0.001	0.000	0.000	0.000	0.000
399	A	420	LEU	0	0.046	0.026	62.989	0.001	0.001	0.000	0.000	0.000	0.000
400	A	421	LEU	0	-0.008	-0.010	62.416	-0.002	-0.002	0.000	0.000	0.000	0.000
401	A	422	ILE	0	-0.004	-0.004	57.345	0.001	0.001	0.000	0.000	0.000	0.000
402	A	423	THR	0	-0.012	-0.005	57.229	-0.002	-0.002	0.000	0.000	0.000	0.000
403	A	424	GLU	-1	-0.811	-0.906	52.699	-0.005	-0.005	0.000	0.000	0.000	0.000
404	A	425	ALA	0	0.019	0.014	53.256	0.001	0.001	0.000	0.000	0.000	0.000
405	A	426	HIS	1	0.753	0.868	47.807	0.002	0.002	0.000	0.000	0.000	0.000
406	A	427	ASP	-1	-0.748	-0.872	46.542	-0.015	-0.015	0.000	0.000	0.000	0.000
407	A	428	TRP	0	0.008	-0.009	50.200	-0.002	-0.002	0.000	0.000	0.000	0.000
408	A	429	ALA	0	0.015	0.019	52.506	0.002	0.002	0.000	0.000	0.000	0.000
409	A	430	GLN	0	-0.035	-0.029	55.264	-0.002	-0.002	0.000	0.000	0.000	0.000
410	A	431	VAL	0	0.027	0.018	58.314	0.002	0.002	0.000	0.000	0.000	0.000
411	A	432	PHE	0	-0.013	-0.018	58.390	-0.002	-0.002	0.000	0.000	0.000	0.000
412	A	433	LEU	0	0.042	0.027	63.485	0.001	0.001	0.000	0.000	0.000	0.000
413	A	434	ASN	0	-0.031	-0.038	66.695	0.000	0.000	0.000	0.000	0.000	0.000
414	A	435	GLY	0	0.002	0.001	64.164	0.001	0.001	0.000	0.000	0.000	0.000
415	A	436	LYS	1	0.939	0.993	64.555	0.004	0.004	0.000	0.000	0.000	0.000
416	A	437	LYS	1	0.872	0.952	59.698	0.012	0.012	0.000	0.000	0.000	0.000
417	A	438	LEU	0	-0.063	-0.043	64.268	0.000	0.000	0.000	0.000	0.000	0.000
418	A	439	ALA	0	0.011	0.014	63.201	-0.001	-0.001	0.000	0.000	0.000	0.000
419	A	440	THR	0	-0.031	-0.037	57.800	0.000	0.000	0.000	0.000	0.000	0.000
420	A	441	LEU	0	-0.039	0.013	57.488	0.000	0.000	0.000	0.000	0.000	0.000
421	A	442	SER	0	0.043	0.009	54.491	0.000	0.000	0.000	0.000	0.000	0.000
422	A	443	ARG	1	0.830	0.898	46.775	0.012	0.012	0.000	0.000	0.000	0.000
423	A	444	LEU	0	-0.029	-0.001	50.455	0.000	0.000	0.000	0.000	0.000	0.000
424	A	445	LYS	1	0.824	0.918	53.230	0.020	0.020	0.000	0.000	0.000	0.000
425	A	446	GLY	0	0.001	0.019	55.729	0.000	0.000	0.000	0.000	0.000	0.000
426	A	447	GLU	-1	-0.906	-0.953	56.819	-0.015	-0.015	0.000	0.000	0.000	0.000
427	A	448	GLY	0	0.070	0.019	58.048	0.000	0.000	0.000	0.000	0.000	0.000
428	A	449	VAL	0	-0.034	-0.001	60.148	0.001	0.001	0.000	0.000	0.000	0.000
429	A	450	VAL	0	0.000	-0.009	62.933	-0.001	-0.001	0.000	0.000	0.000	0.000
430	A	451	LYS	1	0.810	0.890	65.788	0.006	0.006	0.000	0.000	0.000	0.000
431	A	452	LEU	0	0.021	0.009	66.679	0.000	0.000	0.000	0.000	0.000	0.000
432	A	453	PRO	0	0.010	-0.003	70.512	0.000	0.000	0.000	0.000	0.000	0.000
433	A	454	PRO	0	-0.021	-0.017	73.812	0.001	0.001	0.000	0.000	0.000	0.000
434	A	455	LEU	0	0.030	0.037	70.883	0.000	0.000	0.000	0.000	0.000	0.000
435	A	456	LYS	1	0.781	0.878	73.793	-0.002	-0.002	0.000	0.000	0.000	0.000
436	A	457	GLU	-1	-0.779	-0.866	73.384	0.009	0.009	0.000	0.000	0.000	0.000
437	A	458	GLY	0	0.020	0.013	70.487	0.000	0.000	0.000	0.000	0.000	0.000
438	A	459	ASP	-1	-0.828	-0.899	69.301	0.003	0.003	0.000	0.000	0.000	0.000
439	A	460	ARG	1	0.828	0.899	62.726	-0.004	-0.004	0.000	0.000	0.000	0.000
440	A	461	LEU	0	0.003	0.015	62.452	-0.002	-0.002	0.000	0.000	0.000	0.000
441	A	462	ASP	-1	-0.733	-0.839	60.026	0.006	0.006	0.000	0.000	0.000	0.000
442	A	463	ILE	0	0.006	-0.006	56.675	-0.002	-0.002	0.000	0.000	0.000	0.000
443	A	464	LEU	0	-0.012	0.006	52.570	0.001	0.001	0.000	0.000	0.000	0.000
444	A	465	VAL	0	0.008	-0.009	50.748	-0.002	-0.002	0.000	0.000	0.000	0.000
445	A	466	GLU	-1	-0.799	-0.882	47.183	-0.018	-0.018	0.000	0.000	0.000	0.000
446	A	467	ALA	0	0.020	0.012	44.688	-0.001	-0.001	0.000	0.000	0.000	0.000
447	A	468	MET	0	-0.063	-0.002	44.676	-0.002	-0.002	0.000	0.000	0.000	0.000
448	A	469	GLY	0	0.080	0.050	41.218	0.003	0.003	0.000	0.000	0.000	0.000
449	A	470	ARG	1	0.748	0.829	39.771	0.002	0.002	0.000	0.000	0.000	0.000
450	A	471	MET	0	-0.064	-0.013	40.327	-0.004	-0.004	0.000	0.000	0.000	0.000
451	A	472	ASN	0	0.006	0.003	37.183	0.004	0.004	0.000	0.000	0.000	0.000
452	A	473	PHE	0	0.061	0.031	37.651	-0.003	-0.003	0.000	0.000	0.000	0.000
453	A	474	GLY	0	0.068	0.041	39.887	0.004	0.004	0.000	0.000	0.000	0.000
454	A	475	LYS	1	0.876	0.937	40.176	0.004	0.004	0.000	0.000	0.000	0.000
455	A	476	GLY	0	0.012	-0.001	42.522	0.004	0.004	0.000	0.000	0.000	0.000
456	A	477	ILE	0	-0.002	-0.005	37.025	0.002	0.002	0.000	0.000	0.000	0.000
457	A	478	TYR	0	-0.043	-0.028	39.601	0.005	0.005	0.000	0.000	0.000	0.000
458	A	479	ASP	-1	-0.740	-0.856	42.292	-0.011	-0.011	0.000	0.000	0.000	0.000
459	A	480	TRP	0	-0.003	-0.003	43.600	-0.002	-0.002	0.000	0.000	0.000	0.000
460	A	481	LYS	1	0.707	0.829	43.579	0.011	0.011	0.000	0.000	0.000	0.000
461	A	482	GLY	0	0.039	0.020	46.884	0.003	0.003	0.000	0.000	0.000	0.000
462	A	483	ILE	0	-0.027	-0.019	50.102	-0.002	-0.002	0.000	0.000	0.000	0.000
463	A	484	THR	0	-0.013	-0.016	49.294	0.001	0.001	0.000	0.000	0.000	0.000
464	A	485	GLU	-1	-0.932	-0.961	51.966	0.007	0.007	0.000	0.000	0.000	0.000
465	A	486	LYS	1	0.820	0.907	55.223	-0.003	-0.003	0.000	0.000	0.000	0.000
466	A	487	VAL	0	-0.011	-0.009	58.224	-0.002	-0.002	0.000	0.000	0.000	0.000
467	A	488	GLU	-1	-0.815	-0.893	60.934	0.006	0.006	0.000	0.000	0.000	0.000
468	A	489	LEU	0	-0.009	-0.010	64.470	-0.001	-0.001	0.000	0.000	0.000	0.000
469	A	490	GLN	0	-0.031	-0.005	67.830	0.001	0.001	0.000	0.000	0.000	0.000
470	A	491	SER	0	0.030	0.010	70.969	-0.001	-0.001	0.000	0.000	0.000	0.000
471	A	492	ASP	-1	-0.856	-0.921	74.551	0.003	0.003	0.000	0.000	0.000	0.000
472	A	493	LYS	1	0.837	0.901	76.522	-0.004	-0.004	0.000	0.000	0.000	0.000
473	A	494	GLY	0	-0.002	0.013	74.526	0.001	0.001	0.000	0.000	0.000	0.000
474	A	495	VAL	0	-0.025	-0.026	67.976	-0.001	-0.001	0.000	0.000	0.000	0.000
475	A	496	GLU	-1	-0.934	-0.955	68.618	0.009	0.009	0.000	0.000	0.000	0.000
476	A	497	LEU	0	0.006	-0.008	61.761	-0.001	-0.001	0.000	0.000	0.000	0.000
477	A	498	VAL	0	-0.008	-0.004	63.183	0.001	0.001	0.000	0.000	0.000	0.000
478	A	499	LYS	1	0.810	0.892	61.358	-0.017	-0.017	0.000	0.000	0.000	0.000
479	A	500	ASP	-1	-0.922	-0.956	61.534	0.017	0.017	0.000	0.000	0.000	0.000
480	A	501	TRP	0	-0.045	-0.030	57.576	-0.002	-0.002	0.000	0.000	0.000	0.000
481	A	502	GLN	0	-0.003	-0.007	57.176	0.000	0.000	0.000	0.000	0.000	0.000
482	A	503	VAL	0	-0.007	-0.012	51.823	-0.002	-0.002	0.000	0.000	0.000	0.000
483	A	504	TYR	0	-0.002	-0.007	52.044	0.002	0.002	0.000	0.000	0.000	0.000
484	A	505	THR	0	-0.008	-0.003	46.554	-0.001	-0.001	0.000	0.000	0.000	0.000
485	A	506	ILE	0	-0.017	-0.009	48.046	0.002	0.002	0.000	0.000	0.000	0.000
486	A	507	PRO	0	0.017	0.014	42.613	-0.003	-0.003	0.000	0.000	0.000	0.000
487	A	508	VAL	0	0.011	-0.007	39.536	-0.003	-0.003	0.000	0.000	0.000	0.000
488	A	509	ASP	-1	-0.913	-0.951	38.412	0.006	0.006	0.000	0.000	0.000	0.000
489	A	510	TYR	0	-0.020	-0.027	39.575	0.001	0.001	0.000	0.000	0.000	0.000
490	A	511	SER	0	0.024	0.005	40.497	-0.001	-0.001	0.000	0.000	0.000	0.000
491	A	512	PHE	0	0.088	0.038	42.225	0.001	0.001	0.000	0.000	0.000	0.000
492	A	513	ALA	0	0.005	0.019	44.421	0.000	0.000	0.000	0.000	0.000	0.000
493	A	514	ARG	1	0.838	0.923	44.439	0.002	0.002	0.000	0.000	0.000	0.000
494	A	515	ASP	-1	-0.942	-0.959	46.315	0.015	0.015	0.000	0.000	0.000	0.000
495	A	516	LYS	1	0.813	0.900	48.075	-0.006	-0.006	0.000	0.000	0.000	0.000
496	A	517	GLN	0	-0.003	0.002	51.471	-0.001	-0.001	0.000	0.000	0.000	0.000
497	A	518	TYR	0	-0.068	-0.051	49.217	-0.002	-0.002	0.000	0.000	0.000	0.000
498	A	519	LYS	1	0.848	0.928	55.427	-0.001	-0.001	0.000	0.000	0.000	0.000
499	A	520	GLN	0	-0.003	-0.006	58.649	-0.001	-0.001	0.000	0.000	0.000	0.000
500	A	521	GLN	0	-0.001	0.001	59.574	0.000	0.000	0.000	0.000	0.000	0.000
501	A	522	GLU	-1	-0.937	-0.970	60.642	-0.014	-0.014	0.000	0.000	0.000	0.000
502	A	523	ASN	0	-0.020	-0.024	61.016	0.002	0.002	0.000	0.000	0.000	0.000
503	A	524	ALA	0	-0.038	-0.017	63.078	-0.002	-0.002	0.000	0.000	0.000	0.000
504	A	525	GLU	-1	-0.786	-0.859	59.122	-0.007	-0.007	0.000	0.000	0.000	0.000
505	A	526	ASN	0	-0.035	-0.005	61.926	-0.001	-0.001	0.000	0.000	0.000	0.000
506	A	527	GLN	0	-0.048	-0.057	59.450	0.001	0.001	0.000	0.000	0.000	0.000
507	A	528	PRO	0	0.026	0.020	54.758	-0.001	-0.001	0.000	0.000	0.000	0.000
508	A	529	ALA	0	-0.003	0.000	54.987	0.002	0.002	0.000	0.000	0.000	0.000
509	A	530	TYR	0	0.021	0.011	47.617	-0.001	-0.001	0.000	0.000	0.000	0.000
510	A	531	TYR	0	-0.036	-0.045	51.668	0.000	0.000	0.000	0.000	0.000	0.000
511	A	532	ARG	1	0.786	0.861	47.756	0.010	0.010	0.000	0.000	0.000	0.000
512	A	533	SER	0	0.032	-0.008	50.154	0.001	0.001	0.000	0.000	0.000	0.000
513	A	534	THR	0	-0.065	-0.036	48.047	-0.001	-0.001	0.000	0.000	0.000	0.000
514	A	535	PHE	0	0.031	0.005	45.104	-0.001	-0.001	0.000	0.000	0.000	0.000
515	A	536	ASN	0	-0.008	-0.008	47.692	0.000	0.000	0.000	0.000	0.000	0.000
516	A	537	LEU	0	-0.018	0.007	43.952	-0.001	-0.001	0.000	0.000	0.000	0.000
517	A	538	ASN	0	0.017	-0.003	46.038	0.001	0.001	0.000	0.000	0.000	0.000
518	A	539	GLU	-1	-0.944	-0.963	44.505	-0.072	-0.072	0.000	0.000	0.000	0.000
519	A	540	LEU	0	-0.018	-0.019	38.977	0.003	0.003	0.000	0.000	0.000	0.000
520	A	541	GLY	0	0.045	0.018	39.873	-0.005	-0.005	0.000	0.000	0.000	0.000
521	A	542	ASP	-1	-0.707	-0.804	37.904	-0.097	-0.097	0.000	0.000	0.000	0.000
522	A	543	THR	0	-0.038	-0.027	40.698	0.003	0.003	0.000	0.000	0.000	0.000
523	A	544	PHE	0	0.017	0.003	41.690	-0.002	-0.002	0.000	0.000	0.000	0.000
524	A	545	LEU	0	0.017	0.020	45.347	0.002	0.002	0.000	0.000	0.000	0.000
525	A	546	ASN	0	-0.005	-0.015	47.619	0.000	0.000	0.000	0.000	0.000	0.000
526	A	547	MET	0	-0.003	0.013	48.490	0.002	0.002	0.000	0.000	0.000	0.000
527	A	548	MET	0	0.032	0.013	51.573	0.003	0.003	0.000	0.000	0.000	0.000
528	A	549	ASN	0	-0.099	-0.049	54.898	0.002	0.002	0.000	0.000	0.000	0.000
529	A	550	TRP	0	-0.043	-0.039	53.009	0.003	0.003	0.000	0.000	0.000	0.000
530	A	551	SER	0	0.018	0.006	54.890	-0.001	-0.001	0.000	0.000	0.000	0.000
531	A	552	LYS	1	0.842	0.860	49.150	0.020	0.020	0.000	0.000	0.000	0.000
532	A	553	GLY	0	0.009	0.027	49.307	0.003	0.003	0.000	0.000	0.000	0.000
533	A	554	MET	0	-0.055	-0.019	44.113	-0.002	-0.002	0.000	0.000	0.000	0.000
534	A	555	VAL	0	0.033	0.024	44.374	0.002	0.002	0.000	0.000	0.000	0.000
535	A	556	TRP	0	-0.038	-0.030	40.661	-0.002	-0.002	0.000	0.000	0.000	0.000
536	A	557	VAL	0	0.034	0.011	41.247	0.001	0.001	0.000	0.000	0.000	0.000
537	A	558	ASN	0	-0.065	-0.055	39.445	0.002	0.002	0.000	0.000	0.000	0.000
538	A	559	GLY	0	0.024	0.015	38.495	-0.001	-0.001	0.000	0.000	0.000	0.000
539	A	560	HIS	1	0.839	0.935	33.490	0.054	0.054	0.000	0.000	0.000	0.000
540	A	561	ALA	0	0.060	0.024	37.632	0.000	0.000	0.000	0.000	0.000	0.000
541	A	562	ILE	0	0.000	0.004	38.280	-0.004	-0.004	0.000	0.000	0.000	0.000
542	A	563	GLY	0	0.020	0.007	39.963	-0.005	-0.005	0.000	0.000	0.000	0.000
543	A	564	ARG	1	0.835	0.914	41.549	0.026	0.026	0.000	0.000	0.000	0.000
544	A	565	TYR	0	-0.024	-0.027	44.640	-0.005	-0.005	0.000	0.000	0.000	0.000
545	A	566	TRP	0	0.018	-0.013	47.839	0.004	0.004	0.000	0.000	0.000	0.000
546	A	567	GLU	-1	-0.888	-0.948	51.075	-0.027	-0.027	0.000	0.000	0.000	0.000
547	A	568	ILE	0	-0.035	-0.002	52.131	-0.002	-0.002	0.000	0.000	0.000	0.000
548	A	569	GLY	0	0.004	0.041	51.117	-0.001	-0.001	0.000	0.000	0.000	0.000
549	A	570	PRO	0	-0.007	-0.013	48.499	0.002	0.002	0.000	0.000	0.000	0.000
550	A	571	GLN	0	0.035	0.016	43.161	0.000	0.000	0.000	0.000	0.000	0.000
551	A	572	GLN	0	-0.028	-0.026	48.434	0.005	0.005	0.000	0.000	0.000	0.000
552	A	573	THR	0	0.006	0.014	46.597	0.001	0.001	0.000	0.000	0.000	0.000
553	A	574	LEU	0	-0.025	-0.013	43.598	-0.003	-0.003	0.000	0.000	0.000	0.000
554	A	575	TYR	0	-0.012	-0.031	35.970	-0.001	-0.001	0.000	0.000	0.000	0.000
555	A	576	VAL	0	-0.009	-0.019	40.298	0.003	0.003	0.000	0.000	0.000	0.000
556	A	577	PRO	0	0.005	0.012	35.585	-0.002	-0.002	0.000	0.000	0.000	0.000
557	A	578	GLY	0	0.072	0.023	37.750	0.006	0.006	0.000	0.000	0.000	0.000
558	A	579	CYS	0	-0.095	-0.033	32.567	0.006	0.006	0.000	0.000	0.000	0.000
559	A	580	TRP	0	-0.063	-0.049	32.336	0.008	0.008	0.000	0.000	0.000	0.000
560	A	581	LEU	0	-0.023	0.009	36.773	0.009	0.009	0.000	0.000	0.000	0.000
561	A	582	LYS	1	0.908	0.952	38.405	0.033	0.033	0.000	0.000	0.000	0.000
562	A	583	LYS	1	0.924	0.960	40.475	0.059	0.059	0.000	0.000	0.000	0.000
563	A	584	GLY	0	0.011	0.011	42.850	0.003	0.003	0.000	0.000	0.000	0.000
564	A	585	GLU	-1	-0.887	-0.934	45.601	-0.021	-0.021	0.000	0.000	0.000	0.000
565	A	586	ASN	0	-0.023	0.000	42.669	-0.004	-0.004	0.000	0.000	0.000	0.000
566	A	587	GLU	-1	-0.687	-0.813	43.941	-0.009	-0.009	0.000	0.000	0.000	0.000
567	A	588	ILE	0	-0.031	-0.016	44.404	-0.003	-0.003	0.000	0.000	0.000	0.000
568	A	589	ILE	0	0.000	0.000	45.560	0.003	0.003	0.000	0.000	0.000	0.000
569	A	590	ILE	0	-0.004	0.001	46.654	-0.003	-0.003	0.000	0.000	0.000	0.000
570	A	591	LEU	0	-0.012	0.008	47.818	0.003	0.003	0.000	0.000	0.000	0.000
571	A	592	ASP	-1	-0.700	-0.823	49.948	-0.022	-0.022	0.000	0.000	0.000	0.000
572	A	593	MET	0	0.028	-0.007	51.186	0.003	0.003	0.000	0.000	0.000	0.000
573	A	594	ALA	0	-0.044	-0.015	54.119	0.002	0.002	0.000	0.000	0.000	0.000
574	A	595	GLY	0	0.041	0.023	57.120	0.001	0.001	0.000	0.000	0.000	0.000
575	A	596	PRO	0	-0.035	0.002	56.094	-0.001	-0.001	0.000	0.000	0.000	0.000
576	A	597	SER	0	0.005	0.002	58.047	0.001	0.001	0.000	0.000	0.000	0.000
577	A	598	LYS	1	0.833	0.888	59.017	0.027	0.027	0.000	0.000	0.000	0.000
578	A	599	ALA	0	0.063	0.061	56.884	-0.001	-0.001	0.000	0.000	0.000	0.000
579	A	600	GLU	-1	-0.804	-0.899	55.291	-0.027	-0.027	0.000	0.000	0.000	0.000
580	A	601	THR	0	-0.015	0.000	50.112	-0.002	-0.002	0.000	0.000	0.000	0.000
581	A	602	GLU	-1	-0.850	-0.919	51.689	-0.041	-0.041	0.000	0.000	0.000	0.000
582	A	603	GLY	0	-0.010	0.009	48.311	-0.001	-0.001	0.000	0.000	0.000	0.000
583	A	604	LEU	0	0.036	0.017	48.490	-0.001	-0.001	0.000	0.000	0.000	0.000
584	A	605	ARG	1	0.887	0.910	46.525	0.070	0.070	0.000	0.000	0.000	0.000
585	A	606	GLN	0	-0.016	-0.011	45.916	-0.006	-0.006	0.000	0.000	0.000	0.000
586	A	607	PRO	0	0.014	0.016	44.149	0.004	0.004	0.000	0.000	0.000	0.000
587	A	608	ILE	0	0.018	0.000	46.828	0.000	0.000	0.000	0.000	0.000	0.000
588	A	609	LEU	0	0.002	-0.018	43.736	0.002	0.002	0.000	0.000	0.000	0.000
589	A	610	ASP	-1	-0.842	-0.925	48.131	-0.057	-0.057	0.000	0.000	0.000	0.000
590	A	611	VAL	0	-0.011	0.002	51.284	0.002	0.002	0.000	0.000	0.000	0.000
591	A	612	GLN	0	-0.012	-0.012	53.718	0.000	0.000	0.000	0.000	0.000	0.000
592	A	613	ARG	1	0.805	0.910	54.488	0.034	0.034	0.000	0.000	0.000	0.000
593	A	614	GLY	0	0.037	0.023	57.620	0.000	0.000	0.000	0.000	0.000	0.000
594	A	615	ASN	0	-0.018	-0.015	60.254	-0.001	-0.001	0.000	0.000	0.000	0.000
595	A	616	GLY	0	0.031	0.011	59.074	0.000	0.000	0.000	0.000	0.000	0.000
596	A	617	ALA	0	0.059	0.029	54.568	0.002	0.002	0.000	0.000	0.000	0.000
597	A	618	TYR	0	-0.047	-0.041	50.381	0.002	0.002	0.000	0.000	0.000	0.000
598	A	619	ALA	0	0.030	0.007	56.583	0.000	0.000	0.000	0.000	0.000	0.000
599	A	620	HIS	0	0.110	0.032	58.440	-0.002	-0.002	0.000	0.000	0.000	0.000
600	A	621	ARG	1	0.931	0.971	55.396	0.024	0.024	0.000	0.000	0.000	0.000
601	A	622	LYS	1	0.828	0.900	52.529	0.026	0.026	0.000	0.000	0.000	0.000
602	A	623	MET	0	-0.036	0.012	54.887	-0.001	-0.001	0.000	0.000	0.000	0.000
603	A	624	GLY	0	0.010	0.020	56.385	-0.001	-0.001	0.000	0.000	0.000	0.000
604	A	625	GLU	-1	-0.798	-0.899	57.250	-0.035	-0.035	0.000	0.000	0.000	0.000
605	A	626	GLY	0	-0.066	-0.043	60.909	0.002	0.002	0.000	0.000	0.000	0.000
606	A	627	HIS	0	-0.037	-0.003	64.371	0.001	0.001	0.000	0.000	0.000	0.000
607	A	628	HIS	0	-0.024	-0.029	67.226	0.001	0.001	0.000	0.000	0.000	0.000
608	A	629	HIS	0	-0.042	-0.017	62.953	0.001	0.001	0.000	0.000	0.000	0.000
609	A	630	HIS	0	-0.036	0.006	68.259	0.001	0.001	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:22:SER)