FMO DATABASE

FMODB ID: 981R2

Calculation Name: 1CII-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1CII

Chain ID: A

ChEMBL ID:

UniProt ID: P06716

Base Structure: X-ray

Registration Date: 2023-09-24

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

DOI:

IFIE MAP

IFIE Diagram

Modeling method

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

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	602
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-9641947.550045
FMO2-HF: Nuclear repulsion	9410163.178624
FMO2-HF: Total energy	-231784.371421
FMO2-MP2: Total energy	-232474.948573

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:23:GLU)

Summations of interaction energy for fragment #1(A:23:GLU)

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.
-201.446	-188.804	12.931	-11.456	-14.12	0.13

Interaction energy analysis for fragmet #1(A:23:GLU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.825 / q_NPA : -0.936

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	25	MET	0	-0.001	0.016	2.350	-27.751	-20.830	3.663	-5.120	-5.465	0.050
4	A	26	ALA	0	-0.032	-0.014	3.020	3.077	3.659	0.914	0.017	-1.513	0.001
5	A	27	VAL	0	-0.005	-0.005	3.048	-2.646	-1.307	0.164	-0.597	-0.906	0.006
6	A	28	ASP	-1	-0.866	-0.953	5.892	27.391	27.391	0.000	0.000	0.000	0.000
7	A	29	ILE	0	0.053	0.051	8.537	-3.342	-3.342	0.000	0.000	0.000	0.000
8	A	30	TYR	0	-0.063	-0.043	7.086	-0.051	-0.051	0.000	0.000	0.000	0.000
9	A	31	VAL	0	-0.024	-0.013	10.279	-2.187	-2.187	0.000	0.000	0.000	0.000
10	A	32	ASN	0	-0.062	-0.053	12.685	-0.863	-0.863	0.000	0.000	0.000	0.000
11	A	33	PRO	0	0.009	0.027	14.821	0.348	0.348	0.000	0.000	0.000	0.000
12	A	34	PRO	0	0.010	0.017	16.214	-0.720	-0.720	0.000	0.000	0.000	0.000
13	A	35	ARG	1	0.881	0.936	19.296	-12.999	-12.999	0.000	0.000	0.000	0.000
14	A	36	VAL	0	-0.005	-0.012	22.377	-0.349	-0.349	0.000	0.000	0.000	0.000
15	A	37	ASP	-1	-0.876	-0.930	25.624	11.705	11.705	0.000	0.000	0.000	0.000
16	A	38	VAL	0	0.010	-0.009	28.472	-0.120	-0.120	0.000	0.000	0.000	0.000
17	A	39	PHE	0	-0.001	-0.012	32.022	-0.058	-0.058	0.000	0.000	0.000	0.000
18	A	40	HIS	0	-0.017	0.011	32.266	-0.404	-0.404	0.000	0.000	0.000	0.000
19	A	41	GLY	0	0.017	-0.004	37.038	-0.060	-0.060	0.000	0.000	0.000	0.000
20	A	42	THR	0	-0.054	-0.015	40.545	-0.046	-0.046	0.000	0.000	0.000	0.000
21	A	43	PRO	0	-0.022	-0.016	43.949	-0.023	-0.023	0.000	0.000	0.000	0.000
22	A	44	PRO	0	0.016	0.013	46.707	-0.010	-0.010	0.000	0.000	0.000	0.000
23	A	45	ALA	0	-0.001	-0.008	49.351	-0.058	-0.058	0.000	0.000	0.000	0.000
24	A	46	TRP	0	-0.072	-0.045	50.514	-0.032	-0.032	0.000	0.000	0.000	0.000
25	A	47	SER	0	0.047	0.012	54.945	-0.073	-0.073	0.000	0.000	0.000	0.000
26	A	48	SER	0	-0.080	-0.041	57.459	-0.143	-0.143	0.000	0.000	0.000	0.000
27	A	49	PHE	0	0.010	0.013	59.667	0.097	0.097	0.000	0.000	0.000	0.000
28	A	50	GLY	0	0.052	0.013	60.965	0.007	0.007	0.000	0.000	0.000	0.000
29	A	51	ASN	0	-0.051	-0.006	54.036	0.045	0.045	0.000	0.000	0.000	0.000
30	A	52	LYS	1	0.837	0.909	57.865	-4.953	-4.953	0.000	0.000	0.000	0.000
31	A	53	THR	0	-0.036	-0.004	55.646	0.024	0.024	0.000	0.000	0.000	0.000
32	A	54	ILE	0	0.022	0.008	58.938	-0.052	-0.052	0.000	0.000	0.000	0.000
33	A	55	TRP	0	-0.062	-0.037	54.036	-0.093	-0.093	0.000	0.000	0.000	0.000
34	A	56	GLY	0	-0.004	0.016	59.816	0.011	0.011	0.000	0.000	0.000	0.000
35	A	57	GLY	0	-0.037	-0.028	60.587	-0.071	-0.071	0.000	0.000	0.000	0.000
36	A	58	ASN	0	0.007	-0.018	63.713	-0.057	-0.057	0.000	0.000	0.000	0.000
37	A	59	GLU	-1	-0.971	-1.004	66.769	4.660	4.660	0.000	0.000	0.000	0.000
38	A	60	TRP	0	-0.008	0.026	68.776	-0.074	-0.074	0.000	0.000	0.000	0.000
39	A	61	VAL	0	-0.043	-0.020	69.281	-0.058	-0.058	0.000	0.000	0.000	0.000
40	A	62	ASP	-1	-0.848	-0.934	71.626	4.397	4.397	0.000	0.000	0.000	0.000
41	A	63	ASP	-1	-0.855	-0.905	66.906	4.882	4.882	0.000	0.000	0.000	0.000
42	A	64	SER	0	-0.013	0.003	67.488	0.079	0.079	0.000	0.000	0.000	0.000
43	A	65	PRO	0	-0.065	-0.005	64.617	-0.008	-0.008	0.000	0.000	0.000	0.000
44	A	66	THR	0	0.055	0.021	66.594	-0.035	-0.035	0.000	0.000	0.000	0.000
45	A	67	ARG	1	1.018	0.987	66.537	-4.527	-4.527	0.000	0.000	0.000	0.000
46	A	68	SER	0	0.011	0.001	65.584	0.051	0.051	0.000	0.000	0.000	0.000
47	A	69	ASP	-1	-0.857	-0.942	63.805	5.079	5.079	0.000	0.000	0.000	0.000
48	A	70	ILE	0	-0.014	-0.005	61.622	0.113	0.113	0.000	0.000	0.000	0.000
49	A	71	GLU	-1	-0.961	-0.979	60.635	5.128	5.128	0.000	0.000	0.000	0.000
50	A	72	LYS	1	0.873	0.950	59.705	-5.060	-5.060	0.000	0.000	0.000	0.000
51	A	73	ARG	1	0.946	0.966	56.367	-5.479	-5.479	0.000	0.000	0.000	0.000
52	A	74	ASP	-1	-0.840	-0.932	56.030	5.682	5.682	0.000	0.000	0.000	0.000
53	A	75	LYS	1	0.915	0.972	55.051	-5.263	-5.263	0.000	0.000	0.000	0.000
54	A	76	GLU	-1	-0.777	-0.878	53.384	5.936	5.936	0.000	0.000	0.000	0.000
55	A	77	ILE	0	0.042	0.014	51.478	0.169	0.169	0.000	0.000	0.000	0.000
56	A	78	THR	0	-0.064	-0.038	50.357	0.160	0.160	0.000	0.000	0.000	0.000
57	A	79	ALA	0	-0.037	-0.030	49.489	0.146	0.146	0.000	0.000	0.000	0.000
58	A	80	TYR	0	0.064	0.027	44.104	0.186	0.186	0.000	0.000	0.000	0.000
59	A	81	LYS	1	0.879	0.926	45.752	-6.245	-6.245	0.000	0.000	0.000	0.000
60	A	82	ASN	0	-0.013	-0.008	44.616	0.287	0.287	0.000	0.000	0.000	0.000
61	A	83	THR	0	-0.021	-0.004	42.101	0.191	0.191	0.000	0.000	0.000	0.000
62	A	84	LEU	0	-0.008	0.002	40.866	0.259	0.259	0.000	0.000	0.000	0.000
63	A	85	SER	0	-0.037	-0.023	39.991	0.291	0.291	0.000	0.000	0.000	0.000
64	A	86	ALA	0	-0.017	-0.011	39.440	0.184	0.184	0.000	0.000	0.000	0.000
65	A	87	GLN	0	0.018	0.009	36.710	0.445	0.445	0.000	0.000	0.000	0.000
66	A	88	GLN	0	0.045	0.020	34.667	0.291	0.291	0.000	0.000	0.000	0.000
67	A	89	LYS	1	0.943	0.964	34.903	-7.555	-7.555	0.000	0.000	0.000	0.000
68	A	90	GLU	-1	-0.929	-0.973	32.874	9.243	9.243	0.000	0.000	0.000	0.000
69	A	91	ASN	0	-0.019	-0.021	31.180	0.683	0.683	0.000	0.000	0.000	0.000
70	A	92	GLU	-1	-0.895	-0.939	30.374	10.124	10.124	0.000	0.000	0.000	0.000
71	A	93	ASN	0	-0.010	0.001	29.206	0.528	0.528	0.000	0.000	0.000	0.000
72	A	94	LYS	1	0.943	0.988	26.263	-10.958	-10.958	0.000	0.000	0.000	0.000
73	A	95	ARG	1	0.934	0.980	25.356	-10.114	-10.114	0.000	0.000	0.000	0.000
74	A	96	THR	0	-0.024	-0.016	25.458	0.389	0.389	0.000	0.000	0.000	0.000
75	A	97	GLU	-1	-0.861	-0.949	22.010	13.927	13.927	0.000	0.000	0.000	0.000
76	A	98	ALA	0	0.033	0.028	21.158	0.712	0.712	0.000	0.000	0.000	0.000
77	A	99	GLY	0	0.039	0.016	21.023	0.609	0.609	0.000	0.000	0.000	0.000
78	A	100	LYS	1	0.864	0.935	21.337	-12.038	-12.038	0.000	0.000	0.000	0.000
79	A	101	ARG	1	0.949	0.969	16.489	-15.761	-15.761	0.000	0.000	0.000	0.000
80	A	102	LEU	0	-0.037	0.006	17.179	0.964	0.964	0.000	0.000	0.000	0.000
81	A	103	SER	0	0.000	-0.012	18.424	0.256	0.256	0.000	0.000	0.000	0.000
82	A	104	ALA	0	-0.007	0.000	14.882	0.402	0.402	0.000	0.000	0.000	0.000
83	A	105	ALA	0	-0.050	-0.035	13.938	0.970	0.970	0.000	0.000	0.000	0.000
84	A	106	ILE	0	0.012	0.001	14.377	0.866	0.866	0.000	0.000	0.000	0.000
85	A	107	ALA	0	0.027	0.022	14.995	0.202	0.202	0.000	0.000	0.000	0.000
86	A	108	ALA	0	-0.070	-0.033	10.572	0.433	0.433	0.000	0.000	0.000	0.000
87	A	109	ARG	1	0.975	0.998	12.469	-16.232	-16.232	0.000	0.000	0.000	0.000
88	A	110	GLU	-1	-0.956	-0.966	14.037	14.870	14.870	0.000	0.000	0.000	0.000
89	A	111	LYS	1	0.966	0.984	8.378	-27.107	-27.107	0.000	0.000	0.000	0.000
90	A	112	ASP	-1	-0.933	-0.977	9.123	29.595	29.595	0.000	0.000	0.000	0.000
91	A	113	GLU	-1	-0.884	-0.950	11.807	15.125	15.125	0.000	0.000	0.000	0.000
92	A	114	ASN	0	-0.069	-0.044	15.253	-0.790	-0.790	0.000	0.000	0.000	0.000
93	A	115	THR	0	-0.003	-0.009	11.014	-0.395	-0.395	0.000	0.000	0.000	0.000
94	A	116	LEU	0	-0.032	-0.017	14.115	-0.470	-0.470	0.000	0.000	0.000	0.000
95	A	117	LYS	1	0.941	0.967	15.174	-14.891	-14.891	0.000	0.000	0.000	0.000
96	A	118	THR	0	0.015	0.014	16.402	-0.471	-0.471	0.000	0.000	0.000	0.000
97	A	119	LEU	0	0.027	0.005	12.245	-0.425	-0.425	0.000	0.000	0.000	0.000
98	A	120	ARG	1	0.844	0.885	16.323	-16.183	-16.183	0.000	0.000	0.000	0.000
99	A	121	ALA	0	-0.059	-0.013	19.408	-0.607	-0.607	0.000	0.000	0.000	0.000
100	A	122	GLY	0	-0.016	0.004	19.976	-0.567	-0.567	0.000	0.000	0.000	0.000
101	A	123	ASN	0	-0.087	-0.037	20.667	-0.061	-0.061	0.000	0.000	0.000	0.000
102	A	124	ALA	0	0.010	0.013	15.214	-0.125	-0.125	0.000	0.000	0.000	0.000
103	A	125	ASP	-1	-0.863	-0.948	15.249	15.950	15.950	0.000	0.000	0.000	0.000
104	A	126	ALA	0	0.048	0.028	15.421	0.971	0.971	0.000	0.000	0.000	0.000
105	A	127	ALA	0	0.008	0.037	13.293	0.882	0.882	0.000	0.000	0.000	0.000
106	A	128	ASP	-1	-0.915	-0.953	11.050	23.020	23.020	0.000	0.000	0.000	0.000
107	A	129	ILE	0	-0.015	-0.027	11.260	1.905	1.905	0.000	0.000	0.000	0.000
108	A	130	THR	0	-0.010	-0.019	13.438	0.516	0.516	0.000	0.000	0.000	0.000
109	A	131	ARG	1	0.893	0.948	6.802	-27.198	-27.198	0.000	0.000	0.000	0.000
110	A	132	GLN	0	0.045	0.043	9.381	4.395	4.395	0.000	0.000	0.000	0.000
111	A	133	GLU	-1	-0.847	-0.910	10.736	18.444	18.444	0.000	0.000	0.000	0.000
112	A	134	PHE	0	-0.018	-0.007	7.222	-0.328	-0.328	0.000	0.000	0.000	0.000
113	A	135	ARG	1	0.873	0.919	4.096	-39.515	-39.166	0.000	-0.138	-0.211	0.001
114	A	136	LEU	0	0.022	0.018	8.472	0.614	0.614	0.000	0.000	0.000	0.000
115	A	137	LEU	0	0.022	0.014	11.477	-0.721	-0.721	0.000	0.000	0.000	0.000
116	A	138	GLN	0	0.014	0.034	5.701	-2.330	-2.330	0.000	0.000	0.000	0.000
117	A	139	ALA	0	-0.003	0.011	9.920	-1.208	-1.208	0.000	0.000	0.000	0.000
118	A	140	GLU	-1	-0.878	-0.967	11.144	16.610	16.610	0.000	0.000	0.000	0.000
119	A	141	LEU	0	-0.063	-0.017	12.547	-1.330	-1.330	0.000	0.000	0.000	0.000
120	A	142	ARG	1	0.882	0.939	7.777	-31.693	-31.693	0.000	0.000	0.000	0.000
121	A	143	GLU	-1	-0.816	-0.897	13.799	14.808	14.808	0.000	0.000	0.000	0.000
122	A	144	TYR	0	-0.076	-0.047	16.801	-1.318	-1.318	0.000	0.000	0.000	0.000
123	A	145	GLY	0	0.054	0.017	16.832	-0.876	-0.876	0.000	0.000	0.000	0.000
124	A	146	PHE	0	0.000	-0.009	14.765	-0.770	-0.770	0.000	0.000	0.000	0.000
125	A	147	ARG	1	0.836	0.917	19.565	-15.039	-15.039	0.000	0.000	0.000	0.000
126	A	148	THR	0	0.028	0.015	21.333	-0.903	-0.903	0.000	0.000	0.000	0.000
127	A	149	GLU	-1	-0.924	-0.976	20.005	15.166	15.166	0.000	0.000	0.000	0.000
128	A	150	ILE	0	-0.085	-0.041	23.207	-0.608	-0.608	0.000	0.000	0.000	0.000
129	A	151	ALA	0	0.008	-0.003	25.714	-0.533	-0.533	0.000	0.000	0.000	0.000
130	A	152	GLY	0	0.033	0.027	26.691	-0.442	-0.442	0.000	0.000	0.000	0.000
131	A	153	TYR	0	-0.002	-0.008	24.731	-0.486	-0.486	0.000	0.000	0.000	0.000
132	A	154	ASP	-1	-0.860	-0.919	29.563	10.038	10.038	0.000	0.000	0.000	0.000
133	A	155	ALA	0	0.033	0.015	31.412	-0.382	-0.382	0.000	0.000	0.000	0.000
134	A	156	LEU	0	-0.059	-0.020	30.544	-0.402	-0.402	0.000	0.000	0.000	0.000
135	A	157	ARG	1	0.852	0.926	33.812	-9.077	-9.077	0.000	0.000	0.000	0.000
136	A	158	LEU	0	0.013	0.012	35.782	-0.292	-0.292	0.000	0.000	0.000	0.000
137	A	159	HIS	0	0.011	-0.023	35.788	-0.441	-0.441	0.000	0.000	0.000	0.000
138	A	160	THR	0	-0.050	-0.013	37.248	-0.264	-0.264	0.000	0.000	0.000	0.000
139	A	161	GLU	-1	-0.845	-0.913	39.196	7.884	7.884	0.000	0.000	0.000	0.000
140	A	162	SER	0	-0.005	-0.007	41.743	-0.190	-0.190	0.000	0.000	0.000	0.000
141	A	163	ARG	1	0.929	0.981	41.763	-7.432	-7.432	0.000	0.000	0.000	0.000
142	A	164	MET	0	-0.035	-0.025	42.449	-0.232	-0.232	0.000	0.000	0.000	0.000
143	A	165	LEU	0	0.004	0.010	45.736	-0.150	-0.150	0.000	0.000	0.000	0.000
144	A	166	PHE	0	0.038	-0.007	45.725	-0.142	-0.142	0.000	0.000	0.000	0.000
145	A	167	ALA	0	-0.049	-0.008	48.274	-0.130	-0.130	0.000	0.000	0.000	0.000
146	A	168	ASP	-1	-0.822	-0.919	49.760	6.297	6.297	0.000	0.000	0.000	0.000
147	A	169	ALA	0	-0.065	-0.016	51.860	-0.138	-0.138	0.000	0.000	0.000	0.000
148	A	170	ASP	-1	-0.796	-0.896	53.454	5.950	5.950	0.000	0.000	0.000	0.000
149	A	171	SER	0	-0.023	-0.029	55.602	-0.181	-0.181	0.000	0.000	0.000	0.000
150	A	172	LEU	0	-0.019	-0.007	57.441	-0.050	-0.050	0.000	0.000	0.000	0.000
151	A	173	ARG	1	0.878	0.949	59.758	-5.497	-5.497	0.000	0.000	0.000	0.000
152	A	174	ILE	0	-0.048	0.000	57.368	-0.061	-0.061	0.000	0.000	0.000	0.000
153	A	175	SER	0	0.060	0.036	61.442	-0.040	-0.040	0.000	0.000	0.000	0.000
154	A	176	PRO	0	0.104	0.025	61.447	0.092	0.092	0.000	0.000	0.000	0.000
155	A	177	ARG	1	0.923	0.966	59.698	-5.300	-5.300	0.000	0.000	0.000	0.000
156	A	178	GLU	-1	-0.862	-0.953	56.299	5.819	5.819	0.000	0.000	0.000	0.000
157	A	179	ALA	0	0.025	0.018	56.887	0.119	0.119	0.000	0.000	0.000	0.000
158	A	180	ARG	1	0.958	0.955	56.091	-5.425	-5.425	0.000	0.000	0.000	0.000
159	A	181	SER	0	-0.064	-0.020	55.489	0.092	0.092	0.000	0.000	0.000	0.000
160	A	182	LEU	0	-0.010	0.007	52.202	0.145	0.145	0.000	0.000	0.000	0.000
161	A	183	ILE	0	-0.009	0.001	51.339	0.167	0.167	0.000	0.000	0.000	0.000
162	A	184	GLU	-1	-0.839	-0.906	50.581	5.986	5.986	0.000	0.000	0.000	0.000
163	A	185	GLN	0	-0.123	-0.058	49.152	0.248	0.248	0.000	0.000	0.000	0.000
164	A	186	ALA	0	0.003	0.003	46.886	0.186	0.186	0.000	0.000	0.000	0.000
165	A	187	GLU	-1	-0.877	-0.950	45.814	6.534	6.534	0.000	0.000	0.000	0.000
166	A	188	LYS	1	0.878	0.945	45.487	-6.177	-6.177	0.000	0.000	0.000	0.000
167	A	189	ARG	1	0.922	0.957	41.294	-7.397	-7.397	0.000	0.000	0.000	0.000
168	A	190	GLN	0	-0.001	-0.010	41.528	0.144	0.144	0.000	0.000	0.000	0.000
169	A	191	LYS	1	0.953	0.972	40.702	-7.143	-7.143	0.000	0.000	0.000	0.000
170	A	192	ASP	-1	-0.853	-0.915	39.413	7.916	7.916	0.000	0.000	0.000	0.000
171	A	193	ALA	0	0.010	-0.010	37.103	0.296	0.296	0.000	0.000	0.000	0.000
172	A	194	GLN	0	-0.004	0.007	36.105	0.162	0.162	0.000	0.000	0.000	0.000
173	A	195	ASN	0	-0.088	-0.037	36.197	0.226	0.226	0.000	0.000	0.000	0.000
174	A	196	ALA	0	-0.028	-0.012	33.380	0.293	0.293	0.000	0.000	0.000	0.000
175	A	197	ASP	-1	-0.828	-0.918	31.927	9.623	9.623	0.000	0.000	0.000	0.000
176	A	198	LYS	1	0.911	0.951	31.347	-8.738	-8.738	0.000	0.000	0.000	0.000
177	A	199	LYS	1	0.921	0.981	28.717	-10.411	-10.411	0.000	0.000	0.000	0.000
178	A	200	ALA	0	0.029	0.008	27.281	0.423	0.423	0.000	0.000	0.000	0.000
179	A	201	ALA	0	0.054	0.030	26.530	0.495	0.495	0.000	0.000	0.000	0.000
180	A	202	ASP	-1	-0.835	-0.917	26.819	10.661	10.661	0.000	0.000	0.000	0.000
181	A	203	MET	0	-0.088	-0.041	24.063	0.331	0.331	0.000	0.000	0.000	0.000
182	A	204	LEU	0	0.032	-0.004	21.435	0.725	0.725	0.000	0.000	0.000	0.000
183	A	205	ALA	0	-0.003	0.004	22.394	0.573	0.573	0.000	0.000	0.000	0.000
184	A	206	GLU	-1	-0.853	-0.909	21.872	14.122	14.122	0.000	0.000	0.000	0.000
185	A	207	TYR	0	0.024	-0.001	14.212	0.912	0.912	0.000	0.000	0.000	0.000
186	A	208	GLU	-1	-0.853	-0.930	18.438	18.372	18.372	0.000	0.000	0.000	0.000
187	A	209	ARG	1	0.823	0.912	19.160	-12.516	-12.516	0.000	0.000	0.000	0.000
188	A	210	ARG	1	0.803	0.896	17.736	-15.025	-15.025	0.000	0.000	0.000	0.000
189	A	211	LYS	1	0.983	0.992	13.469	-19.829	-19.829	0.000	0.000	0.000	0.000
190	A	212	GLY	0	0.038	0.029	15.314	0.926	0.926	0.000	0.000	0.000	0.000
191	A	213	ILE	0	0.025	0.011	16.857	0.223	0.223	0.000	0.000	0.000	0.000
192	A	214	LEU	0	-0.005	0.006	10.890	0.218	0.218	0.000	0.000	0.000	0.000
193	A	215	ASP	-1	-0.878	-0.939	13.567	23.129	23.129	0.000	0.000	0.000	0.000
194	A	216	THR	0	-0.096	-0.056	14.540	-0.459	-0.459	0.000	0.000	0.000	0.000
195	A	217	ARG	1	0.903	0.938	13.869	-17.769	-17.769	0.000	0.000	0.000	0.000
196	A	218	LEU	0	0.015	0.018	9.093	0.784	0.784	0.000	0.000	0.000	0.000
197	A	219	SER	0	0.038	0.012	12.525	-0.330	-0.330	0.000	0.000	0.000	0.000
198	A	220	GLU	-1	-1.024	-0.997	15.443	16.189	16.189	0.000	0.000	0.000	0.000
199	A	221	LEU	0	0.010	-0.002	9.895	-0.466	-0.466	0.000	0.000	0.000	0.000
200	A	222	GLU	-1	-0.828	-0.907	12.102	25.571	25.571	0.000	0.000	0.000	0.000
201	A	223	LYS	1	0.908	0.961	14.206	-16.923	-16.923	0.000	0.000	0.000	0.000
202	A	224	ASN	0	-0.012	-0.018	15.009	0.049	0.049	0.000	0.000	0.000	0.000
203	A	225	GLY	0	0.077	0.043	13.719	-0.602	-0.602	0.000	0.000	0.000	0.000
204	A	226	GLY	0	-0.001	-0.001	14.539	-0.303	-0.303	0.000	0.000	0.000	0.000
205	A	227	ALA	0	-0.038	-0.023	17.209	-0.849	-0.849	0.000	0.000	0.000	0.000
206	A	228	ALA	0	0.009	0.003	16.081	-0.817	-0.817	0.000	0.000	0.000	0.000
207	A	229	LEU	0	0.030	0.007	15.584	-0.607	-0.607	0.000	0.000	0.000	0.000
208	A	230	ALA	0	0.033	0.037	17.898	-0.731	-0.731	0.000	0.000	0.000	0.000
209	A	231	VAL	0	-0.007	0.000	21.144	-0.579	-0.579	0.000	0.000	0.000	0.000
210	A	232	LEU	0	-0.055	-0.023	17.141	-0.528	-0.528	0.000	0.000	0.000	0.000
211	A	233	ASP	-1	-0.867	-0.948	20.742	13.639	13.639	0.000	0.000	0.000	0.000
212	A	234	ALA	0	-0.004	-0.007	22.901	-0.545	-0.545	0.000	0.000	0.000	0.000
213	A	235	GLN	0	-0.041	-0.026	23.354	-0.722	-0.722	0.000	0.000	0.000	0.000
214	A	236	GLN	0	-0.048	-0.036	23.183	-0.734	-0.734	0.000	0.000	0.000	0.000
215	A	237	ALA	0	0.065	0.050	25.812	-0.240	-0.240	0.000	0.000	0.000	0.000
216	A	238	ARG	1	0.951	0.967	28.635	-10.372	-10.372	0.000	0.000	0.000	0.000
217	A	239	LEU	0	-0.006	0.009	26.574	-0.315	-0.315	0.000	0.000	0.000	0.000
218	A	240	LEU	0	0.040	0.038	27.410	-0.275	-0.275	0.000	0.000	0.000	0.000
219	A	241	GLY	0	-0.012	-0.010	31.116	-0.292	-0.292	0.000	0.000	0.000	0.000
220	A	242	GLN	0	-0.079	-0.044	33.148	-0.164	-0.164	0.000	0.000	0.000	0.000
221	A	243	GLN	0	0.019	0.012	31.499	-0.080	-0.080	0.000	0.000	0.000	0.000
222	A	244	THR	0	-0.006	0.009	34.484	-0.299	-0.299	0.000	0.000	0.000	0.000
223	A	245	ARG	1	0.967	0.983	37.067	-8.184	-8.184	0.000	0.000	0.000	0.000
224	A	246	ASN	0	0.031	0.027	36.594	-0.383	-0.383	0.000	0.000	0.000	0.000
225	A	247	ASP	-1	-0.853	-0.948	37.423	7.872	7.872	0.000	0.000	0.000	0.000
226	A	248	ARG	1	0.905	0.960	39.878	-6.985	-6.985	0.000	0.000	0.000	0.000
227	A	249	ALA	0	0.012	-0.003	42.554	-0.182	-0.182	0.000	0.000	0.000	0.000
228	A	250	ILE	0	-0.042	-0.017	40.642	-0.194	-0.194	0.000	0.000	0.000	0.000
229	A	251	SER	0	-0.049	-0.024	43.954	-0.149	-0.149	0.000	0.000	0.000	0.000
230	A	252	GLU	-1	-0.936	-0.967	46.373	6.179	6.179	0.000	0.000	0.000	0.000
231	A	253	ALA	0	0.031	0.021	47.003	-0.147	-0.147	0.000	0.000	0.000	0.000
232	A	254	ARG	1	0.943	0.971	45.359	-6.702	-6.702	0.000	0.000	0.000	0.000
233	A	255	ASN	0	0.001	0.000	48.942	-0.112	-0.112	0.000	0.000	0.000	0.000
234	A	256	LYS	1	0.967	0.986	51.929	-5.844	-5.844	0.000	0.000	0.000	0.000
235	A	257	LEU	0	0.027	0.004	50.753	-0.112	-0.112	0.000	0.000	0.000	0.000
236	A	258	SER	0	-0.023	0.000	53.451	-0.130	-0.130	0.000	0.000	0.000	0.000
237	A	259	SER	0	0.046	0.012	55.454	-0.057	-0.057	0.000	0.000	0.000	0.000
238	A	260	VAL	0	-0.019	0.028	56.357	-0.100	-0.100	0.000	0.000	0.000	0.000
239	A	261	THR	0	-0.003	-0.030	55.932	-0.104	-0.104	0.000	0.000	0.000	0.000
240	A	262	GLU	-1	-0.949	-0.967	58.654	5.015	5.015	0.000	0.000	0.000	0.000
241	A	263	SER	0	0.009	-0.008	60.896	-0.126	-0.126	0.000	0.000	0.000	0.000
242	A	264	LEU	0	-0.060	-0.023	59.664	-0.096	-0.096	0.000	0.000	0.000	0.000
243	A	265	ASN	0	-0.006	-0.009	60.897	-0.091	-0.091	0.000	0.000	0.000	0.000
244	A	266	THR	0	0.067	0.052	64.581	-0.089	-0.089	0.000	0.000	0.000	0.000
245	A	267	ALA	0	0.001	0.009	66.217	-0.085	-0.085	0.000	0.000	0.000	0.000
246	A	268	ARG	1	1.015	1.002	62.631	-4.877	-4.877	0.000	0.000	0.000	0.000
247	A	269	ASN	0	-0.041	-0.008	68.007	-0.015	-0.015	0.000	0.000	0.000	0.000
248	A	270	ALA	0	0.001	-0.003	70.244	-0.077	-0.077	0.000	0.000	0.000	0.000
249	A	271	LEU	0	-0.016	-0.012	70.235	-0.066	-0.066	0.000	0.000	0.000	0.000
250	A	272	THR	0	0.003	0.010	70.597	-0.046	-0.046	0.000	0.000	0.000	0.000
251	A	273	ARG	1	0.948	0.966	73.216	-4.079	-4.079	0.000	0.000	0.000	0.000
252	A	274	ALA	0	-0.019	-0.012	75.653	-0.066	-0.066	0.000	0.000	0.000	0.000
253	A	275	GLU	-1	-0.878	-0.960	73.545	4.187	4.187	0.000	0.000	0.000	0.000
254	A	276	GLN	0	-0.036	-0.014	76.035	-0.011	-0.011	0.000	0.000	0.000	0.000
255	A	277	GLN	0	-0.006	-0.010	79.055	-0.059	-0.059	0.000	0.000	0.000	0.000
256	A	278	LEU	0	-0.003	0.000	80.064	-0.057	-0.057	0.000	0.000	0.000	0.000
257	A	279	THR	0	-0.007	-0.005	80.122	-0.050	-0.050	0.000	0.000	0.000	0.000
258	A	280	GLN	0	-0.035	-0.019	82.610	-0.076	-0.076	0.000	0.000	0.000	0.000
259	A	281	GLN	0	-0.002	-0.005	85.423	-0.083	-0.083	0.000	0.000	0.000	0.000
260	A	282	LYS	1	0.927	0.969	81.959	-3.828	-3.828	0.000	0.000	0.000	0.000
261	A	283	ASN	0	-0.043	-0.019	84.797	-0.032	-0.032	0.000	0.000	0.000	0.000
262	A	284	THR	0	-0.014	0.012	88.686	-0.031	-0.031	0.000	0.000	0.000	0.000
263	A	285	PRO	0	-0.025	-0.006	91.827	0.009	0.009	0.000	0.000	0.000	0.000
264	A	286	ASP	-1	-0.778	-0.893	94.752	3.246	3.246	0.000	0.000	0.000	0.000
265	A	287	GLY	0	0.042	0.016	91.022	0.007	0.007	0.000	0.000	0.000	0.000
266	A	288	LYS	1	0.922	0.964	90.122	-3.430	-3.430	0.000	0.000	0.000	0.000
267	A	289	THR	0	0.029	0.009	91.452	0.010	0.010	0.000	0.000	0.000	0.000
268	A	290	ILE	0	-0.059	-0.011	89.943	0.000	0.000	0.000	0.000	0.000	0.000
269	A	291	VAL	0	-0.030	-0.028	86.957	0.023	0.023	0.000	0.000	0.000	0.000
270	A	292	SER	0	-0.132	-0.080	89.257	0.034	0.034	0.000	0.000	0.000	0.000
271	A	293	PRO	0	0.031	0.035	91.789	-0.016	-0.016	0.000	0.000	0.000	0.000
272	A	294	GLU	-1	-0.823	-0.911	93.710	3.332	3.332	0.000	0.000	0.000	0.000
273	A	295	LYS	1	0.897	0.953	88.100	-3.552	-3.552	0.000	0.000	0.000	0.000
274	A	296	PHE	0	-0.044	-0.035	90.675	0.009	0.009	0.000	0.000	0.000	0.000
275	A	297	PRO	0	0.069	0.067	95.648	0.008	0.008	0.000	0.000	0.000	0.000
276	A	298	GLY	0	-0.003	0.001	98.819	0.003	0.003	0.000	0.000	0.000	0.000
277	A	299	ARG	1	0.940	0.959	99.559	-3.119	-3.119	0.000	0.000	0.000	0.000
278	A	300	SER	0	-0.074	-0.048	102.939	0.033	0.033	0.000	0.000	0.000	0.000
279	A	301	SER	0	-0.033	-0.012	105.609	-0.012	-0.012	0.000	0.000	0.000	0.000
280	A	302	THR	0	-0.121	-0.041	109.299	0.008	0.008	0.000	0.000	0.000	0.000
281	A	303	ASN	0	0.015	0.003	112.071	-0.021	-0.021	0.000	0.000	0.000	0.000
282	A	304	ASP	-1	-0.844	-0.919	115.580	2.761	2.761	0.000	0.000	0.000	0.000
283	A	305	SER	0	-0.050	-0.031	118.159	-0.019	-0.019	0.000	0.000	0.000	0.000
284	A	306	ILE	0	0.000	0.001	119.714	-0.009	-0.009	0.000	0.000	0.000	0.000
285	A	307	VAL	0	0.012	0.010	123.201	-0.013	-0.013	0.000	0.000	0.000	0.000
286	A	308	VAL	0	-0.070	-0.023	126.871	0.014	0.014	0.000	0.000	0.000	0.000
287	A	309	SER	0	-0.072	-0.040	129.336	-0.013	-0.013	0.000	0.000	0.000	0.000
288	A	310	GLY	0	0.042	0.007	132.629	0.003	0.003	0.000	0.000	0.000	0.000
289	A	311	ASP	-1	-0.782	-0.882	134.707	2.327	2.327	0.000	0.000	0.000	0.000
290	A	312	PRO	0	0.044	0.013	135.285	0.016	0.016	0.000	0.000	0.000	0.000
291	A	313	ARG	1	0.817	0.903	136.304	-2.335	-2.335	0.000	0.000	0.000	0.000
292	A	314	PHE	0	0.003	-0.008	131.168	0.006	0.006	0.000	0.000	0.000	0.000
293	A	315	ALA	0	-0.085	-0.021	131.459	0.020	0.020	0.000	0.000	0.000	0.000
294	A	316	GLY	0	0.070	0.026	131.151	-0.011	-0.011	0.000	0.000	0.000	0.000
295	A	317	THR	0	-0.042	-0.029	125.936	0.010	0.010	0.000	0.000	0.000	0.000
296	A	318	ILE	0	0.011	0.026	123.738	-0.004	-0.004	0.000	0.000	0.000	0.000
297	A	319	LYS	1	0.937	0.953	121.982	-2.584	-2.584	0.000	0.000	0.000	0.000
298	A	320	ILE	0	0.027	0.024	118.648	-0.001	-0.001	0.000	0.000	0.000	0.000
299	A	321	THR	0	-0.022	-0.029	113.549	0.003	0.003	0.000	0.000	0.000	0.000
300	A	322	THR	0	-0.001	0.019	112.696	-0.001	-0.001	0.000	0.000	0.000	0.000
301	A	323	SER	0	0.010	-0.006	109.447	0.033	0.033	0.000	0.000	0.000	0.000
302	A	324	ALA	0	0.025	0.015	106.882	-0.010	-0.010	0.000	0.000	0.000	0.000
303	A	325	VAL	0	-0.044	-0.041	103.695	0.021	0.021	0.000	0.000	0.000	0.000
304	A	326	ILE	0	-0.021	0.001	98.591	-0.005	-0.005	0.000	0.000	0.000	0.000
305	A	327	ASP	-1	-0.902	-0.958	98.753	3.135	3.135	0.000	0.000	0.000	0.000
306	A	328	ASN	0	0.088	0.022	97.064	0.046	0.046	0.000	0.000	0.000	0.000
307	A	329	ARG	1	0.926	0.977	88.786	-3.493	-3.493	0.000	0.000	0.000	0.000
308	A	330	ALA	0	-0.012	0.009	95.089	0.000	0.000	0.000	0.000	0.000	0.000
309	A	331	ASN	0	0.083	0.022	97.400	-0.005	-0.005	0.000	0.000	0.000	0.000
310	A	332	LEU	0	0.007	0.009	93.924	-0.010	-0.010	0.000	0.000	0.000	0.000
311	A	333	ASN	0	-0.052	-0.043	92.775	0.018	0.018	0.000	0.000	0.000	0.000
312	A	334	TYR	0	-0.012	-0.004	96.394	0.006	0.006	0.000	0.000	0.000	0.000
313	A	335	LEU	0	0.051	0.025	99.810	-0.009	-0.009	0.000	0.000	0.000	0.000
314	A	336	LEU	0	-0.015	0.006	94.430	-0.006	-0.006	0.000	0.000	0.000	0.000
315	A	337	SER	0	-0.110	-0.042	97.060	0.001	0.001	0.000	0.000	0.000	0.000
316	A	338	HIS	1	0.879	0.953	98.920	-3.113	-3.113	0.000	0.000	0.000	0.000
317	A	339	SER	0	-0.002	0.003	102.746	0.009	0.009	0.000	0.000	0.000	0.000
318	A	340	GLY	0	0.095	0.029	105.776	0.012	0.012	0.000	0.000	0.000	0.000
319	A	341	LEU	0	0.026	0.006	107.276	-0.004	-0.004	0.000	0.000	0.000	0.000
320	A	342	ASP	-1	-0.828	-0.921	106.562	2.965	2.965	0.000	0.000	0.000	0.000
321	A	343	TYR	0	0.072	0.035	102.932	0.006	0.006	0.000	0.000	0.000	0.000
322	A	344	LYS	1	0.789	0.891	106.888	-2.804	-2.804	0.000	0.000	0.000	0.000
323	A	345	ARG	1	0.961	0.970	110.351	-2.808	-2.808	0.000	0.000	0.000	0.000
324	A	346	ASN	0	-0.083	-0.051	107.385	-0.036	-0.036	0.000	0.000	0.000	0.000
325	A	347	ILE	0	-0.084	-0.025	103.725	0.018	0.018	0.000	0.000	0.000	0.000
326	A	348	LEU	0	-0.009	-0.007	107.216	0.003	0.003	0.000	0.000	0.000	0.000
327	A	349	ASN	0	-0.055	-0.005	110.061	-0.020	-0.020	0.000	0.000	0.000	0.000
328	A	350	ASP	-1	-0.753	-0.845	112.807	2.754	2.754	0.000	0.000	0.000	0.000
329	A	351	ARG	1	0.849	0.878	112.174	-2.785	-2.785	0.000	0.000	0.000	0.000
330	A	352	ASN	0	0.000	0.011	116.586	0.003	0.003	0.000	0.000	0.000	0.000
331	A	353	PRO	0	0.003	0.005	119.446	-0.001	-0.001	0.000	0.000	0.000	0.000
332	A	354	VAL	0	-0.046	-0.032	120.668	-0.006	-0.006	0.000	0.000	0.000	0.000
333	A	355	VAL	0	-0.022	-0.003	120.990	0.003	0.003	0.000	0.000	0.000	0.000
334	A	356	THR	0	-0.052	-0.053	124.027	-0.014	-0.014	0.000	0.000	0.000	0.000
335	A	357	GLU	-1	-0.937	-0.980	127.450	2.446	2.446	0.000	0.000	0.000	0.000
336	A	358	ASP	-1	-0.853	-0.909	128.212	2.467	2.467	0.000	0.000	0.000	0.000
337	A	359	VAL	0	0.045	0.007	127.329	0.026	0.026	0.000	0.000	0.000	0.000
338	A	360	GLU	-1	-0.799	-0.894	126.272	2.491	2.491	0.000	0.000	0.000	0.000
339	A	361	GLY	0	0.048	0.019	125.438	0.024	0.024	0.000	0.000	0.000	0.000
340	A	362	ASP	-1	-0.750	-0.851	123.336	2.588	2.588	0.000	0.000	0.000	0.000
341	A	363	LYS	1	0.876	0.939	121.825	-2.504	-2.504	0.000	0.000	0.000	0.000
342	A	364	LYS	1	0.742	0.859	120.706	-2.494	-2.494	0.000	0.000	0.000	0.000
343	A	365	ILE	0	0.062	0.020	118.964	0.027	0.027	0.000	0.000	0.000	0.000
344	A	366	TYR	0	-0.001	0.029	115.282	0.033	0.033	0.000	0.000	0.000	0.000
345	A	367	ASN	0	-0.025	-0.025	115.928	0.042	0.042	0.000	0.000	0.000	0.000
346	A	368	ALA	0	0.016	0.019	114.923	0.029	0.029	0.000	0.000	0.000	0.000
347	A	369	GLU	-1	-0.886	-0.968	113.646	2.778	2.778	0.000	0.000	0.000	0.000
348	A	370	VAL	0	-0.059	-0.030	110.989	0.038	0.038	0.000	0.000	0.000	0.000
349	A	371	ALA	0	0.002	0.013	110.154	0.036	0.036	0.000	0.000	0.000	0.000
350	A	372	GLU	-1	-0.751	-0.843	108.843	2.942	2.942	0.000	0.000	0.000	0.000
351	A	373	TRP	0	0.028	0.034	104.818	0.055	0.055	0.000	0.000	0.000	0.000
352	A	374	ASP	-1	-0.855	-0.927	105.276	2.975	2.975	0.000	0.000	0.000	0.000
353	A	375	LYS	1	0.948	0.950	104.828	-2.846	-2.846	0.000	0.000	0.000	0.000
354	A	376	LEU	0	-0.022	-0.009	101.118	0.032	0.032	0.000	0.000	0.000	0.000
355	A	377	ARG	1	0.851	0.912	99.743	-3.088	-3.088	0.000	0.000	0.000	0.000
356	A	378	GLN	0	-0.029	-0.017	99.879	0.062	0.062	0.000	0.000	0.000	0.000
357	A	379	ARG	1	0.911	0.959	98.866	-3.094	-3.094	0.000	0.000	0.000	0.000
358	A	380	LEU	0	-0.003	-0.009	96.461	0.042	0.042	0.000	0.000	0.000	0.000
359	A	381	LEU	0	0.006	-0.005	95.272	0.049	0.049	0.000	0.000	0.000	0.000
360	A	382	ASP	-1	-0.898	-0.958	94.443	3.355	3.355	0.000	0.000	0.000	0.000
361	A	383	ALA	0	-0.058	-0.029	93.044	0.049	0.049	0.000	0.000	0.000	0.000
362	A	384	ARG	1	0.961	0.987	90.385	-3.379	-3.379	0.000	0.000	0.000	0.000
363	A	385	ASN	0	0.006	-0.006	89.598	0.069	0.069	0.000	0.000	0.000	0.000
364	A	386	LYS	1	0.946	0.983	88.617	-3.343	-3.343	0.000	0.000	0.000	0.000
365	A	387	ILE	0	-0.002	-0.001	85.354	0.052	0.052	0.000	0.000	0.000	0.000
366	A	388	THR	0	-0.016	-0.007	84.881	0.041	0.041	0.000	0.000	0.000	0.000
367	A	389	SER	0	0.000	0.001	84.185	0.063	0.063	0.000	0.000	0.000	0.000
368	A	390	ALA	0	0.022	0.009	82.479	0.051	0.051	0.000	0.000	0.000	0.000
369	A	391	GLU	-1	-0.919	-0.967	80.536	3.841	3.841	0.000	0.000	0.000	0.000
370	A	392	SER	0	-0.014	-0.002	79.227	0.053	0.053	0.000	0.000	0.000	0.000
371	A	393	ALA	0	0.018	0.026	78.275	0.060	0.060	0.000	0.000	0.000	0.000
372	A	394	VAL	0	0.020	-0.006	75.622	0.069	0.069	0.000	0.000	0.000	0.000
373	A	395	ASN	0	-0.024	-0.010	74.764	0.077	0.077	0.000	0.000	0.000	0.000
374	A	396	SER	0	0.073	0.034	73.677	0.073	0.073	0.000	0.000	0.000	0.000
375	A	397	ALA	0	-0.056	-0.016	72.337	0.068	0.068	0.000	0.000	0.000	0.000
376	A	398	ARG	1	0.932	0.946	70.542	-4.220	-4.220	0.000	0.000	0.000	0.000
377	A	399	ASN	0	-0.027	-0.017	69.623	0.105	0.105	0.000	0.000	0.000	0.000
378	A	400	ASN	0	-0.002	0.003	67.803	0.074	0.074	0.000	0.000	0.000	0.000
379	A	401	LEU	0	-0.004	0.009	65.308	0.078	0.078	0.000	0.000	0.000	0.000
380	A	402	SER	0	0.029	0.010	64.427	0.096	0.096	0.000	0.000	0.000	0.000
381	A	403	ALA	0	-0.022	-0.002	63.296	0.081	0.081	0.000	0.000	0.000	0.000
382	A	404	ARG	1	0.964	0.977	62.433	-4.747	-4.747	0.000	0.000	0.000	0.000
383	A	405	THR	0	-0.034	-0.022	59.325	0.098	0.098	0.000	0.000	0.000	0.000
384	A	406	ASN	0	-0.014	-0.006	58.579	0.163	0.163	0.000	0.000	0.000	0.000
385	A	407	GLU	-1	-0.878	-0.940	57.379	5.132	5.132	0.000	0.000	0.000	0.000
386	A	408	GLN	0	0.022	0.000	55.332	0.057	0.057	0.000	0.000	0.000	0.000
387	A	409	LYS	1	1.000	1.016	52.842	-5.543	-5.543	0.000	0.000	0.000	0.000
388	A	410	HIS	0	-0.077	-0.044	52.463	0.165	0.165	0.000	0.000	0.000	0.000
389	A	411	ALA	0	-0.054	-0.013	51.942	0.033	0.033	0.000	0.000	0.000	0.000
390	A	412	ASN	0	0.003	-0.011	49.450	0.221	0.221	0.000	0.000	0.000	0.000
391	A	413	ASP	-1	-0.870	-0.938	48.192	6.143	6.143	0.000	0.000	0.000	0.000
392	A	414	ALA	0	-0.017	-0.012	46.814	0.159	0.159	0.000	0.000	0.000	0.000
393	A	415	LEU	0	0.013	0.005	45.449	0.155	0.155	0.000	0.000	0.000	0.000
394	A	416	ASN	0	0.023	-0.008	43.137	0.318	0.318	0.000	0.000	0.000	0.000
395	A	417	ALA	0	0.007	0.003	42.268	0.188	0.188	0.000	0.000	0.000	0.000
396	A	418	LEU	0	0.030	0.015	41.015	0.199	0.199	0.000	0.000	0.000	0.000
397	A	419	LEU	0	-0.033	-0.023	39.567	0.236	0.236	0.000	0.000	0.000	0.000
398	A	420	LYS	1	0.838	0.910	37.956	-7.292	-7.292	0.000	0.000	0.000	0.000
399	A	421	GLU	-1	-0.872	-0.936	35.698	8.288	8.288	0.000	0.000	0.000	0.000
400	A	422	LYS	1	0.931	0.975	34.824	-7.667	-7.667	0.000	0.000	0.000	0.000
401	A	423	GLU	-1	-0.885	-0.922	33.605	8.196	8.196	0.000	0.000	0.000	0.000
402	A	424	ASN	0	0.005	-0.028	31.572	0.487	0.487	0.000	0.000	0.000	0.000
403	A	425	ILE	0	-0.032	0.000	30.582	0.334	0.334	0.000	0.000	0.000	0.000
404	A	426	ARG	1	0.958	0.980	29.108	-9.010	-9.010	0.000	0.000	0.000	0.000
405	A	427	ASN	0	0.004	0.010	27.091	0.635	0.635	0.000	0.000	0.000	0.000
406	A	428	GLN	0	0.006	0.005	25.825	0.234	0.234	0.000	0.000	0.000	0.000
407	A	429	LEU	0	-0.012	-0.024	24.903	0.438	0.438	0.000	0.000	0.000	0.000
408	A	430	SER	0	0.024	0.016	23.573	0.488	0.488	0.000	0.000	0.000	0.000
409	A	431	GLY	0	0.028	0.027	21.202	0.586	0.586	0.000	0.000	0.000	0.000
410	A	432	ILE	0	0.021	0.002	19.857	0.737	0.737	0.000	0.000	0.000	0.000
411	A	433	ASN	0	-0.053	-0.028	19.586	0.209	0.209	0.000	0.000	0.000	0.000
412	A	434	GLN	0	0.017	0.007	15.575	0.143	0.143	0.000	0.000	0.000	0.000
413	A	435	LYS	1	0.958	0.977	15.701	-14.588	-14.588	0.000	0.000	0.000	0.000
414	A	436	ILE	0	0.021	0.000	14.913	1.051	1.051	0.000	0.000	0.000	0.000
415	A	437	ALA	0	-0.051	-0.015	14.996	0.926	0.926	0.000	0.000	0.000	0.000
416	A	438	GLU	-1	-0.960	-0.985	10.301	21.417	21.417	0.000	0.000	0.000	0.000
417	A	439	GLU	-1	-0.893	-0.951	10.310	24.599	24.599	0.000	0.000	0.000	0.000
418	A	440	LYS	1	0.965	0.985	11.023	-14.863	-14.863	0.000	0.000	0.000	0.000
419	A	441	ARG	1	0.983	0.996	8.918	-18.754	-18.754	0.000	0.000	0.000	0.000
420	A	442	LYS	1	0.942	0.971	6.159	-21.706	-21.706	0.000	0.000	0.000	0.000
421	A	443	GLN	0	-0.038	-0.019	7.304	2.947	2.947	0.000	0.000	0.000	0.000
422	A	444	ASP	-1	-0.934	-0.971	9.757	25.164	25.164	0.000	0.000	0.000	0.000
423	A	445	GLU	-1	-0.987	-0.996	3.832	45.379	45.914	0.003	-0.189	-0.349	-0.001
424	A	446	LEU	0	0.029	0.033	5.090	6.739	6.930	-0.001	-0.006	-0.184	0.000
425	A	447	LYS	1	0.970	0.986	6.073	-21.024	-21.024	0.000	0.000	0.000	0.000
426	A	448	ALA	0	-0.028	-0.027	6.341	-0.935	-0.935	0.000	0.000	0.000	0.000
427	A	449	THR	0	-0.054	-0.056	1.914	-28.833	-27.077	8.180	-5.012	-4.925	0.070
428	A	450	LYS	1	0.864	0.947	4.951	-30.945	-30.889	-0.001	-0.006	-0.048	0.000
429	A	451	ASP	-1	-0.825	-0.928	7.836	24.270	24.270	0.000	0.000	0.000	0.000
430	A	452	ALA	0	-0.074	-0.023	7.197	-2.876	-2.876	0.000	0.000	0.000	0.000
431	A	453	ILE	0	-0.014	-0.011	5.183	-3.491	-3.412	-0.001	-0.001	-0.077	0.000
432	A	454	ASN	0	-0.054	-0.040	9.103	-2.003	-2.003	0.000	0.000	0.000	0.000
433	A	455	PHE	0	-0.036	0.000	12.124	-2.136	-2.136	0.000	0.000	0.000	0.000
434	A	456	THR	0	0.050	-0.004	11.374	-1.819	-1.819	0.000	0.000	0.000	0.000
435	A	457	THR	0	-0.024	0.007	12.929	-1.734	-1.734	0.000	0.000	0.000	0.000
436	A	458	GLU	-1	-0.957	-0.994	15.170	15.267	15.267	0.000	0.000	0.000	0.000
437	A	459	PHE	0	-0.051	-0.001	16.611	-1.134	-1.134	0.000	0.000	0.000	0.000
438	A	460	LEU	0	-0.026	-0.036	15.479	-1.164	-1.164	0.000	0.000	0.000	0.000
439	A	461	LYS	1	1.022	1.028	19.277	-14.657	-14.657	0.000	0.000	0.000	0.000
440	A	462	SER	0	0.046	0.040	21.486	-1.016	-1.016	0.000	0.000	0.000	0.000
441	A	463	VAL	0	-0.031	-0.017	20.820	-0.749	-0.749	0.000	0.000	0.000	0.000
442	A	464	SER	0	-0.050	-0.027	23.617	-0.879	-0.879	0.000	0.000	0.000	0.000
443	A	465	GLU	-1	-0.937	-0.979	24.448	12.338	12.338	0.000	0.000	0.000	0.000
444	A	466	LYS	1	0.892	0.957	27.072	-11.545	-11.545	0.000	0.000	0.000	0.000
445	A	467	TYR	0	-0.045	-0.034	26.346	-0.546	-0.546	0.000	0.000	0.000	0.000
446	A	468	GLY	0	0.044	0.041	28.584	-0.239	-0.239	0.000	0.000	0.000	0.000
447	A	469	ALA	0	0.017	-0.014	27.011	0.049	0.049	0.000	0.000	0.000	0.000
448	A	470	LYS	1	0.946	0.968	26.205	-9.808	-9.808	0.000	0.000	0.000	0.000
449	A	471	ALA	0	0.058	0.044	25.897	0.321	0.321	0.000	0.000	0.000	0.000
450	A	472	GLU	-1	-0.812	-0.917	19.863	15.990	15.990	0.000	0.000	0.000	0.000
451	A	473	GLN	0	-0.041	-0.026	21.743	0.343	0.343	0.000	0.000	0.000	0.000
452	A	474	LEU	0	-0.004	0.016	22.439	0.339	0.339	0.000	0.000	0.000	0.000
453	A	475	ALA	0	0.062	0.013	19.931	0.471	0.471	0.000	0.000	0.000	0.000
454	A	476	ARG	1	0.926	0.969	16.976	-16.651	-16.651	0.000	0.000	0.000	0.000
455	A	477	GLU	-1	-0.796	-0.900	18.026	13.430	13.430	0.000	0.000	0.000	0.000
456	A	478	MET	0	-0.072	-0.025	18.966	-0.215	-0.215	0.000	0.000	0.000	0.000
457	A	479	ALA	0	-0.040	-0.038	14.351	0.299	0.299	0.000	0.000	0.000	0.000
458	A	480	GLY	0	-0.025	-0.003	14.934	1.103	1.103	0.000	0.000	0.000	0.000
459	A	481	GLN	0	-0.063	-0.020	16.664	0.688	0.688	0.000	0.000	0.000	0.000
460	A	482	ALA	0	0.069	0.018	15.397	1.073	1.073	0.000	0.000	0.000	0.000
461	A	483	LYS	1	0.920	0.966	8.324	-28.575	-28.575	0.000	0.000	0.000	0.000
462	A	484	GLY	0	-0.038	-0.010	12.925	-0.374	-0.374	0.000	0.000	0.000	0.000
463	A	485	LYS	1	0.843	0.928	13.797	-14.264	-14.264	0.000	0.000	0.000	0.000
464	A	486	LYS	1	0.888	0.937	16.367	-14.940	-14.940	0.000	0.000	0.000	0.000
465	A	487	ILE	0	-0.035	-0.018	18.317	-0.318	-0.318	0.000	0.000	0.000	0.000
466	A	488	ARG	1	0.848	0.925	20.662	-11.560	-11.560	0.000	0.000	0.000	0.000
467	A	489	ASN	0	0.053	0.027	24.207	-0.060	-0.060	0.000	0.000	0.000	0.000
468	A	490	VAL	0	0.128	0.054	27.194	-0.174	-0.174	0.000	0.000	0.000	0.000
469	A	491	GLU	-1	-0.832	-0.886	29.134	9.003	9.003	0.000	0.000	0.000	0.000
470	A	492	GLU	-1	-0.974	-0.993	29.464	10.043	10.043	0.000	0.000	0.000	0.000
471	A	493	ALA	0	-0.055	-0.018	27.652	-0.012	-0.012	0.000	0.000	0.000	0.000
472	A	494	LEU	0	-0.014	-0.020	29.351	-0.116	-0.116	0.000	0.000	0.000	0.000
473	A	495	LYS	1	0.945	0.988	32.564	-8.790	-8.790	0.000	0.000	0.000	0.000
474	A	496	THR	0	-0.037	-0.019	29.840	-0.111	-0.111	0.000	0.000	0.000	0.000
475	A	497	TYR	0	0.031	-0.002	31.036	-0.174	-0.174	0.000	0.000	0.000	0.000
476	A	498	GLU	-1	-0.880	-0.970	32.909	8.017	8.017	0.000	0.000	0.000	0.000
477	A	499	LYS	1	0.910	0.978	35.254	-8.959	-8.959	0.000	0.000	0.000	0.000
478	A	500	TYR	0	-0.046	-0.020	32.974	-0.125	-0.125	0.000	0.000	0.000	0.000
479	A	501	ARG	1	0.900	0.947	35.868	-8.275	-8.275	0.000	0.000	0.000	0.000
480	A	502	ALA	0	-0.005	0.004	37.736	0.027	0.027	0.000	0.000	0.000	0.000
481	A	503	ASP	-1	-0.945	-1.008	37.300	8.058	8.058	0.000	0.000	0.000	0.000
482	A	504	ILE	0	-0.026	-0.016	32.414	0.032	0.032	0.000	0.000	0.000	0.000
483	A	505	ASN	0	-0.013	0.007	35.845	0.241	0.241	0.000	0.000	0.000	0.000
484	A	506	LYS	1	0.903	0.983	38.647	-7.779	-7.779	0.000	0.000	0.000	0.000
485	A	507	LYS	1	0.796	0.906	36.646	-8.802	-8.802	0.000	0.000	0.000	0.000
486	A	508	ILE	0	0.023	0.023	38.843	-0.219	-0.219	0.000	0.000	0.000	0.000
487	A	509	ASN	0	0.046	0.013	36.366	0.199	0.199	0.000	0.000	0.000	0.000
488	A	510	ALA	0	0.022	0.016	40.143	-0.159	-0.159	0.000	0.000	0.000	0.000
489	A	511	LYS	1	0.979	0.982	42.354	-7.190	-7.190	0.000	0.000	0.000	0.000
490	A	512	ASP	-1	-0.842	-0.933	37.568	8.372	8.372	0.000	0.000	0.000	0.000
491	A	513	ARG	1	0.867	0.935	36.220	-8.263	-8.263	0.000	0.000	0.000	0.000
492	A	514	ALA	0	0.030	0.004	37.095	0.180	0.180	0.000	0.000	0.000	0.000
493	A	515	ALA	0	-0.027	-0.008	37.138	0.065	0.065	0.000	0.000	0.000	0.000
494	A	516	ILE	0	0.004	-0.005	31.977	0.230	0.230	0.000	0.000	0.000	0.000
495	A	517	ALA	0	-0.008	0.000	32.889	0.276	0.276	0.000	0.000	0.000	0.000
496	A	518	ALA	0	0.031	0.023	33.838	0.214	0.214	0.000	0.000	0.000	0.000
497	A	519	ALA	0	-0.058	-0.032	32.019	0.148	0.148	0.000	0.000	0.000	0.000
498	A	520	LEU	0	0.003	-0.004	28.497	0.306	0.306	0.000	0.000	0.000	0.000
499	A	521	GLU	-1	-0.827	-0.924	29.782	9.135	9.135	0.000	0.000	0.000	0.000
500	A	522	SER	0	-0.068	-0.010	31.113	0.090	0.090	0.000	0.000	0.000	0.000
501	A	523	VAL	0	-0.060	-0.025	26.353	0.225	0.225	0.000	0.000	0.000	0.000
502	A	524	LYS	1	0.984	1.000	26.625	-10.971	-10.971	0.000	0.000	0.000	0.000
503	A	525	LEU	0	0.012	0.003	21.138	0.496	0.496	0.000	0.000	0.000	0.000
504	A	526	SER	0	0.012	-0.014	22.380	0.613	0.613	0.000	0.000	0.000	0.000
505	A	527	ASP	-1	-0.887	-0.942	22.133	12.746	12.746	0.000	0.000	0.000	0.000
506	A	528	ILE	0	-0.029	-0.021	20.765	0.725	0.725	0.000	0.000	0.000	0.000
507	A	529	SER	0	-0.026	-0.006	18.297	1.355	1.355	0.000	0.000	0.000	0.000
508	A	530	SER	0	0.040	-0.002	15.771	1.296	1.296	0.000	0.000	0.000	0.000
509	A	531	ASN	0	0.021	0.014	14.427	2.041	2.041	0.000	0.000	0.000	0.000
510	A	532	LEU	0	0.055	0.053	14.274	1.423	1.423	0.000	0.000	0.000	0.000
511	A	533	ASN	0	-0.044	-0.030	11.777	2.408	2.408	0.000	0.000	0.000	0.000
512	A	534	ARG	1	0.918	0.972	10.146	-18.229	-18.229	0.000	0.000	0.000	0.000
513	A	535	PHE	0	0.048	0.017	9.697	3.211	3.211	0.000	0.000	0.000	0.000
514	A	536	SER	0	-0.025	-0.016	10.038	1.538	1.538	0.000	0.000	0.000	0.000
515	A	537	ARG	1	0.921	0.974	3.583	-50.830	-49.996	0.010	-0.404	-0.442	0.003
516	A	538	GLY	0	0.022	0.009	6.334	4.772	4.772	0.000	0.000	0.000	0.000
517	A	539	LEU	0	-0.016	-0.013	8.124	-0.958	-0.958	0.000	0.000	0.000	0.000
518	A	540	GLY	0	0.006	0.010	5.765	-1.843	-1.843	0.000	0.000	0.000	0.000
519	A	541	TYR	0	-0.052	-0.029	6.845	-1.978	-1.978	0.000	0.000	0.000	0.000
520	A	542	ALA	0	0.036	-0.002	6.206	0.786	0.786	0.000	0.000	0.000	0.000
521	A	543	GLY	0	0.029	0.012	8.187	-0.544	-0.544	0.000	0.000	0.000	0.000
522	A	544	LYS	1	0.893	0.948	11.456	-15.516	-15.516	0.000	0.000	0.000	0.000
523	A	545	PHE	0	0.048	0.028	13.356	-0.845	-0.845	0.000	0.000	0.000	0.000
524	A	546	THR	0	-0.035	-0.034	17.403	-0.194	-0.194	0.000	0.000	0.000	0.000
525	A	547	SER	0	0.028	0.011	20.943	-0.348	-0.348	0.000	0.000	0.000	0.000
526	A	548	LEU	0	0.017	0.004	18.691	-0.374	-0.374	0.000	0.000	0.000	0.000
527	A	549	ALA	0	0.038	0.029	23.049	-0.149	-0.149	0.000	0.000	0.000	0.000
528	A	550	ASP	-1	-0.866	-0.925	26.119	10.643	10.643	0.000	0.000	0.000	0.000
529	A	551	TRP	0	-0.006	-0.026	23.145	-0.120	-0.120	0.000	0.000	0.000	0.000
530	A	552	ILE	0	0.037	0.025	23.611	-0.238	-0.238	0.000	0.000	0.000	0.000
531	A	553	THR	0	0.023	0.005	27.241	-0.393	-0.393	0.000	0.000	0.000	0.000
532	A	554	GLU	-1	-0.988	-1.006	29.743	9.297	9.297	0.000	0.000	0.000	0.000
533	A	555	PHE	0	0.020	-0.014	25.189	-0.265	-0.265	0.000	0.000	0.000	0.000
534	A	556	GLY	0	0.038	0.024	30.075	-0.195	-0.195	0.000	0.000	0.000	0.000
535	A	557	LYS	1	0.959	0.981	32.849	-8.637	-8.637	0.000	0.000	0.000	0.000
536	A	558	ALA	0	-0.042	-0.022	32.325	-0.292	-0.292	0.000	0.000	0.000	0.000
537	A	559	VAL	0	0.000	0.009	32.442	-0.181	-0.181	0.000	0.000	0.000	0.000
538	A	560	ARG	1	0.825	0.917	35.125	-8.696	-8.696	0.000	0.000	0.000	0.000
539	A	561	THR	0	-0.077	-0.039	37.729	-0.189	-0.189	0.000	0.000	0.000	0.000
540	A	562	GLU	-1	-0.716	-0.837	37.219	8.599	8.599	0.000	0.000	0.000	0.000
541	A	563	ASN	0	-0.044	-0.046	36.421	0.091	0.091	0.000	0.000	0.000	0.000
542	A	564	TRP	0	0.095	0.042	30.731	0.170	0.170	0.000	0.000	0.000	0.000
543	A	565	ARG	1	0.929	0.956	31.994	-8.623	-8.623	0.000	0.000	0.000	0.000
544	A	566	PRO	0	0.001	0.019	31.643	0.291	0.291	0.000	0.000	0.000	0.000
545	A	567	LEU	0	0.036	0.039	27.055	0.213	0.213	0.000	0.000	0.000	0.000
546	A	568	PHE	0	0.021	-0.015	27.770	0.465	0.465	0.000	0.000	0.000	0.000
547	A	569	VAL	0	-0.042	-0.028	27.292	0.304	0.304	0.000	0.000	0.000	0.000
548	A	570	LYS	1	0.946	0.963	26.822	-10.730	-10.730	0.000	0.000	0.000	0.000
549	A	571	THR	0	0.010	0.008	21.966	0.468	0.468	0.000	0.000	0.000	0.000
550	A	572	GLU	-1	-0.889	-0.925	22.351	12.968	12.968	0.000	0.000	0.000	0.000
551	A	573	THR	0	-0.128	-0.061	23.039	0.133	0.133	0.000	0.000	0.000	0.000
552	A	574	ILE	0	-0.023	-0.007	20.599	-0.065	-0.065	0.000	0.000	0.000	0.000
553	A	575	ILE	0	-0.003	-0.004	15.349	0.643	0.643	0.000	0.000	0.000	0.000
554	A	576	ALA	0	0.040	0.032	14.391	-0.172	-0.172	0.000	0.000	0.000	0.000
555	A	577	GLY	0	-0.017	0.002	14.615	-0.602	-0.602	0.000	0.000	0.000	0.000
556	A	578	ASN	0	0.005	-0.017	15.592	0.084	0.084	0.000	0.000	0.000	0.000
557	A	579	ALA	0	0.021	0.023	13.536	-0.362	-0.362	0.000	0.000	0.000	0.000
558	A	580	ALA	0	0.087	0.042	15.456	0.101	0.101	0.000	0.000	0.000	0.000
559	A	581	THR	0	-0.017	-0.010	10.335	-0.384	-0.384	0.000	0.000	0.000	0.000
560	A	582	ALA	0	0.001	0.012	13.138	0.649	0.649	0.000	0.000	0.000	0.000
561	A	583	LEU	0	0.037	0.026	13.920	-0.279	-0.279	0.000	0.000	0.000	0.000
562	A	584	VAL	0	0.013	0.007	15.380	-0.409	-0.409	0.000	0.000	0.000	0.000
563	A	585	ALA	0	0.027	0.021	12.943	-0.221	-0.221	0.000	0.000	0.000	0.000
564	A	586	LEU	0	-0.012	-0.002	14.936	-0.398	-0.398	0.000	0.000	0.000	0.000
565	A	587	VAL	0	-0.003	-0.005	17.949	-0.506	-0.506	0.000	0.000	0.000	0.000
566	A	588	PHE	0	-0.004	-0.010	15.401	-0.676	-0.676	0.000	0.000	0.000	0.000
567	A	589	SER	0	-0.012	-0.025	17.391	-0.001	-0.001	0.000	0.000	0.000	0.000
568	A	590	ILE	0	-0.009	-0.005	19.324	-0.523	-0.523	0.000	0.000	0.000	0.000
569	A	591	LEU	0	-0.043	-0.013	22.038	-0.621	-0.621	0.000	0.000	0.000	0.000
570	A	592	THR	0	-0.041	-0.017	19.658	-0.263	-0.263	0.000	0.000	0.000	0.000
571	A	593	GLY	0	-0.020	0.003	22.348	-0.061	-0.061	0.000	0.000	0.000	0.000
572	A	594	SER	0	-0.048	-0.038	24.709	-0.495	-0.495	0.000	0.000	0.000	0.000
573	A	595	ALA	0	0.000	0.013	27.962	0.043	0.043	0.000	0.000	0.000	0.000
574	A	596	LEU	0	-0.008	-0.002	27.958	0.135	0.135	0.000	0.000	0.000	0.000
575	A	597	GLY	0	0.057	0.036	30.421	-0.379	-0.379	0.000	0.000	0.000	0.000
576	A	598	ILE	0	0.012	-0.004	30.881	0.160	0.160	0.000	0.000	0.000	0.000
577	A	599	ILE	0	-0.006	0.017	31.879	0.141	0.141	0.000	0.000	0.000	0.000
578	A	600	GLY	0	0.006	-0.008	31.250	0.083	0.083	0.000	0.000	0.000	0.000
579	A	601	TYR	0	-0.020	-0.021	23.180	0.360	0.360	0.000	0.000	0.000	0.000
580	A	602	GLY	0	0.042	0.021	27.501	0.346	0.346	0.000	0.000	0.000	0.000
581	A	603	LEU	0	0.017	0.012	28.772	0.256	0.256	0.000	0.000	0.000	0.000
582	A	604	LEU	0	0.033	0.021	25.149	0.092	0.092	0.000	0.000	0.000	0.000
583	A	605	MET	0	-0.011	0.018	21.505	0.392	0.392	0.000	0.000	0.000	0.000
584	A	606	ALA	0	-0.028	-0.014	25.342	0.185	0.185	0.000	0.000	0.000	0.000
585	A	607	VAL	0	-0.011	-0.001	27.345	0.004	0.004	0.000	0.000	0.000	0.000
586	A	608	THR	0	-0.017	-0.023	21.118	0.249	0.249	0.000	0.000	0.000	0.000
587	A	609	GLY	0	0.091	0.022	23.443	0.336	0.336	0.000	0.000	0.000	0.000
588	A	610	ALA	0	-0.043	-0.014	24.467	0.157	0.157	0.000	0.000	0.000	0.000
589	A	611	LEU	0	0.028	0.010	23.329	-0.280	-0.280	0.000	0.000	0.000	0.000
590	A	612	ILE	0	-0.067	-0.007	18.656	0.393	0.393	0.000	0.000	0.000	0.000
591	A	613	ASP	-1	-0.855	-0.962	21.900	12.086	12.086	0.000	0.000	0.000	0.000
592	A	614	GLU	-1	-0.845	-0.898	24.412	9.789	9.789	0.000	0.000	0.000	0.000
593	A	615	SER	0	0.001	-0.002	25.305	-0.040	-0.040	0.000	0.000	0.000	0.000
594	A	616	LEU	0	-0.046	-0.024	21.366	-0.188	-0.188	0.000	0.000	0.000	0.000
595	A	617	VAL	0	0.017	0.016	25.767	-0.114	-0.114	0.000	0.000	0.000	0.000
596	A	618	GLU	-1	-0.915	-0.937	28.884	9.487	9.487	0.000	0.000	0.000	0.000
597	A	619	LYS	1	0.797	0.872	24.901	-12.672	-12.672	0.000	0.000	0.000	0.000
598	A	620	ALA	0	0.019	0.018	27.915	-0.093	-0.093	0.000	0.000	0.000	0.000
599	A	621	ASN	0	0.006	-0.023	29.463	-0.230	-0.230	0.000	0.000	0.000	0.000
600	A	622	LYS	1	0.898	0.955	32.349	-9.616	-9.616	0.000	0.000	0.000	0.000
601	A	623	PHE	0	-0.052	-0.029	28.927	-0.088	-0.088	0.000	0.000	0.000	0.000
602	A	624	TRP	0	0.008	0.030	32.712	-0.072	-0.072	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:23:GLU)