FMO DATABASE

FMODB ID: MNQLZ

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:

Apendix: None

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptHSide
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
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-9644553.103873
FMO2-HF: Nuclear repulsion	9412763.4779
FMO2-HF: Total energy	-231789.625973
FMO2-MP2: Total energy	-232479.707324

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.
-220.4	-220.045	32.301	-17.666	-14.987	0.17

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 : -0.798 / q_NPA : -0.896

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	-0.003	0.024	2.021	-30.942	-26.039	6.232	-5.440	-5.695	0.057
4	A	26	ALA	0	-0.022	-0.005	3.255	2.517	3.132	0.300	0.154	-1.068	0.000
5	A	27	VAL	0	-0.008	-0.012	3.800	-1.249	-0.590	0.018	-0.198	-0.478	0.001
6	A	28	ASP	-1	-0.808	-0.874	6.440	26.207	26.207	0.000	0.000	0.000	0.000
7	A	29	ILE	0	0.046	0.043	9.060	-2.916	-2.916	0.000	0.000	0.000	0.000
8	A	30	TYR	0	-0.031	-0.023	7.430	0.553	0.553	0.000	0.000	0.000	0.000
9	A	31	VAL	0	-0.039	-0.021	10.636	-2.169	-2.169	0.000	0.000	0.000	0.000
10	A	32	ASN	0	-0.064	-0.052	13.227	-0.921	-0.921	0.000	0.000	0.000	0.000
11	A	33	PRO	0	0.024	0.032	15.558	0.350	0.350	0.000	0.000	0.000	0.000
12	A	34	PRO	0	0.004	0.010	16.730	-0.700	-0.700	0.000	0.000	0.000	0.000
13	A	35	ARG	1	0.767	0.845	19.813	-12.646	-12.646	0.000	0.000	0.000	0.000
14	A	36	VAL	0	-0.005	-0.012	22.909	-0.366	-0.366	0.000	0.000	0.000	0.000
15	A	37	ASP	-1	-0.794	-0.851	26.151	11.507	11.507	0.000	0.000	0.000	0.000
16	A	38	VAL	0	0.003	-0.013	29.017	-0.118	-0.118	0.000	0.000	0.000	0.000
17	A	39	PHE	0	-0.002	-0.012	32.557	-0.052	-0.052	0.000	0.000	0.000	0.000
18	A	40	HIS	0	-0.012	0.013	32.884	-0.404	-0.404	0.000	0.000	0.000	0.000
19	A	41	GLY	0	0.020	-0.002	37.600	-0.058	-0.058	0.000	0.000	0.000	0.000
20	A	42	THR	0	-0.049	-0.012	41.105	-0.034	-0.034	0.000	0.000	0.000	0.000
21	A	43	PRO	0	-0.024	-0.019	44.512	-0.026	-0.026	0.000	0.000	0.000	0.000
22	A	44	PRO	0	0.025	0.017	47.263	-0.001	-0.001	0.000	0.000	0.000	0.000
23	A	45	ALA	0	-0.012	-0.004	49.919	-0.058	-0.058	0.000	0.000	0.000	0.000
24	A	46	TRP	0	-0.100	-0.070	50.576	-0.024	-0.024	0.000	0.000	0.000	0.000
25	A	47	SER	0	0.040	-0.004	55.518	-0.053	-0.053	0.000	0.000	0.000	0.000
26	A	48	SER	0	-0.115	-0.081	57.984	-0.143	-0.143	0.000	0.000	0.000	0.000
27	A	49	PHE	0	0.017	0.010	60.225	0.090	0.090	0.000	0.000	0.000	0.000
28	A	50	GLY	0	0.036	0.011	61.533	0.007	0.007	0.000	0.000	0.000	0.000
29	A	51	ASN	0	-0.023	-0.012	54.651	0.061	0.061	0.000	0.000	0.000	0.000
30	A	52	LYS	1	0.839	0.900	58.428	-4.936	-4.936	0.000	0.000	0.000	0.000
31	A	53	THR	0	-0.041	-0.009	56.256	0.021	0.021	0.000	0.000	0.000	0.000
32	A	54	ILE	0	0.024	0.010	59.484	-0.051	-0.051	0.000	0.000	0.000	0.000
33	A	55	TRP	0	-0.055	-0.029	54.678	-0.084	-0.084	0.000	0.000	0.000	0.000
34	A	56	GLY	0	-0.008	0.013	60.338	0.011	0.011	0.000	0.000	0.000	0.000
35	A	57	GLY	0	-0.034	-0.026	61.112	-0.070	-0.070	0.000	0.000	0.000	0.000
36	A	58	ASN	0	0.005	-0.021	64.228	-0.054	-0.054	0.000	0.000	0.000	0.000
37	A	59	GLU	-1	-0.981	-0.994	67.291	4.693	4.693	0.000	0.000	0.000	0.000
38	A	60	TRP	0	-0.016	0.011	69.284	-0.076	-0.076	0.000	0.000	0.000	0.000
39	A	61	VAL	0	-0.033	-0.018	70.008	-0.057	-0.057	0.000	0.000	0.000	0.000
40	A	62	ASP	-1	-0.836	-0.921	72.205	4.372	4.372	0.000	0.000	0.000	0.000
41	A	63	ASP	-1	-0.863	-0.908	67.167	4.882	4.882	0.000	0.000	0.000	0.000
42	A	64	SER	0	-0.013	0.003	68.037	0.076	0.076	0.000	0.000	0.000	0.000
43	A	65	PRO	0	-0.077	-0.015	65.074	-0.010	-0.010	0.000	0.000	0.000	0.000
44	A	66	THR	0	0.016	-0.032	67.081	-0.040	-0.040	0.000	0.000	0.000	0.000
45	A	67	ARG	1	1.001	0.980	66.869	-4.541	-4.541	0.000	0.000	0.000	0.000
46	A	68	SER	0	0.008	0.003	65.795	0.052	0.052	0.000	0.000	0.000	0.000
47	A	69	ASP	-1	-0.820	-0.892	64.047	5.050	5.050	0.000	0.000	0.000	0.000
48	A	70	ILE	0	0.007	0.004	62.050	0.109	0.109	0.000	0.000	0.000	0.000
49	A	71	GLU	-1	-0.835	-0.911	60.883	5.170	5.170	0.000	0.000	0.000	0.000
50	A	72	LYS	1	0.871	0.949	59.835	-5.085	-5.085	0.000	0.000	0.000	0.000
51	A	73	ARG	1	0.951	0.982	56.500	-5.523	-5.523	0.000	0.000	0.000	0.000
52	A	74	ASP	-1	-0.784	-0.867	56.317	5.595	5.595	0.000	0.000	0.000	0.000
53	A	75	LYS	1	0.829	0.918	55.195	-5.184	-5.184	0.000	0.000	0.000	0.000
54	A	76	GLU	-1	-0.743	-0.824	53.598	5.935	5.935	0.000	0.000	0.000	0.000
55	A	77	ILE	0	0.044	0.021	51.770	0.165	0.165	0.000	0.000	0.000	0.000
56	A	78	THR	0	-0.054	-0.038	50.569	0.163	0.163	0.000	0.000	0.000	0.000
57	A	79	ALA	0	-0.014	-0.009	49.621	0.152	0.152	0.000	0.000	0.000	0.000
58	A	80	TYR	0	0.047	0.021	45.103	0.183	0.183	0.000	0.000	0.000	0.000
59	A	81	LYS	1	0.849	0.899	45.964	-6.220	-6.220	0.000	0.000	0.000	0.000
60	A	82	ASN	0	-0.054	-0.033	44.758	0.288	0.288	0.000	0.000	0.000	0.000
61	A	83	THR	0	-0.008	0.007	42.344	0.196	0.196	0.000	0.000	0.000	0.000
62	A	84	LEU	0	-0.002	0.001	41.144	0.259	0.259	0.000	0.000	0.000	0.000
63	A	85	SER	0	-0.022	-0.020	40.135	0.292	0.292	0.000	0.000	0.000	0.000
64	A	86	ALA	0	-0.032	-0.016	39.578	0.187	0.187	0.000	0.000	0.000	0.000
65	A	87	GLN	0	0.027	0.013	36.809	0.401	0.401	0.000	0.000	0.000	0.000
66	A	88	GLN	0	0.048	0.033	34.939	0.271	0.271	0.000	0.000	0.000	0.000
67	A	89	LYS	1	0.960	0.975	35.054	-7.488	-7.488	0.000	0.000	0.000	0.000
68	A	90	GLU	-1	-0.916	-0.956	33.000	9.179	9.179	0.000	0.000	0.000	0.000
69	A	91	ASN	0	-0.007	-0.018	31.310	0.687	0.687	0.000	0.000	0.000	0.000
70	A	92	GLU	-1	-0.831	-0.902	30.531	10.012	10.012	0.000	0.000	0.000	0.000
71	A	93	ASN	0	-0.055	-0.028	29.460	0.523	0.523	0.000	0.000	0.000	0.000
72	A	94	LYS	1	0.909	0.967	26.402	-10.139	-10.139	0.000	0.000	0.000	0.000
73	A	95	ARG	1	0.875	0.934	25.512	-9.920	-9.920	0.000	0.000	0.000	0.000
74	A	96	THR	0	-0.026	-0.023	25.638	0.354	0.354	0.000	0.000	0.000	0.000
75	A	97	GLU	-1	-0.788	-0.880	21.742	14.181	14.181	0.000	0.000	0.000	0.000
76	A	98	ALA	0	0.028	0.026	21.308	0.679	0.679	0.000	0.000	0.000	0.000
77	A	99	GLY	0	0.051	0.020	21.214	0.581	0.581	0.000	0.000	0.000	0.000
78	A	100	LYS	1	0.852	0.912	21.455	-12.189	-12.189	0.000	0.000	0.000	0.000
79	A	101	ARG	1	0.876	0.921	17.147	-15.497	-15.497	0.000	0.000	0.000	0.000
80	A	102	LEU	0	-0.038	0.003	17.351	0.927	0.927	0.000	0.000	0.000	0.000
81	A	103	SER	0	0.003	-0.006	18.456	0.229	0.229	0.000	0.000	0.000	0.000
82	A	104	ALA	0	-0.011	-0.001	15.120	0.388	0.388	0.000	0.000	0.000	0.000
83	A	105	ALA	0	-0.041	-0.030	13.961	0.906	0.906	0.000	0.000	0.000	0.000
84	A	106	ILE	0	0.004	-0.001	14.432	0.852	0.852	0.000	0.000	0.000	0.000
85	A	107	ALA	0	0.022	0.016	15.281	0.223	0.223	0.000	0.000	0.000	0.000
86	A	108	ALA	0	-0.066	-0.029	10.607	0.431	0.431	0.000	0.000	0.000	0.000
87	A	109	ARG	1	0.891	0.943	12.533	-16.066	-16.066	0.000	0.000	0.000	0.000
88	A	110	GLU	-1	-0.912	-0.946	14.131	14.698	14.698	0.000	0.000	0.000	0.000
89	A	111	LYS	1	0.968	0.986	8.182	-27.501	-27.501	0.000	0.000	0.000	0.000
90	A	112	ASP	-1	-0.885	-0.955	9.066	29.455	29.455	0.000	0.000	0.000	0.000
91	A	113	GLU	-1	-0.779	-0.870	11.928	14.698	14.698	0.000	0.000	0.000	0.000
92	A	114	ASN	0	-0.055	-0.036	15.385	-1.000	-1.000	0.000	0.000	0.000	0.000
93	A	115	THR	0	-0.021	-0.021	10.978	-0.437	-0.437	0.000	0.000	0.000	0.000
94	A	116	LEU	0	-0.043	-0.019	14.250	-0.479	-0.479	0.000	0.000	0.000	0.000
95	A	117	LYS	1	0.887	0.928	15.174	-15.009	-15.009	0.000	0.000	0.000	0.000
96	A	118	THR	0	0.021	0.014	16.608	-0.418	-0.418	0.000	0.000	0.000	0.000
97	A	119	LEU	0	0.006	0.004	12.230	-0.447	-0.447	0.000	0.000	0.000	0.000
98	A	120	ARG	1	0.863	0.897	16.284	-15.785	-15.785	0.000	0.000	0.000	0.000
99	A	121	ALA	0	-0.051	-0.012	19.339	-0.605	-0.605	0.000	0.000	0.000	0.000
100	A	122	GLY	0	-0.013	0.004	19.889	-0.563	-0.563	0.000	0.000	0.000	0.000
101	A	123	ASN	0	-0.108	-0.048	20.519	-0.216	-0.216	0.000	0.000	0.000	0.000
102	A	124	ALA	0	0.026	0.022	15.131	-0.111	-0.111	0.000	0.000	0.000	0.000
103	A	125	ASP	-1	-0.860	-0.950	15.116	15.956	15.956	0.000	0.000	0.000	0.000
104	A	126	ALA	0	0.054	0.030	15.326	0.939	0.939	0.000	0.000	0.000	0.000
105	A	127	ALA	0	-0.005	0.023	13.244	0.861	0.861	0.000	0.000	0.000	0.000
106	A	128	ASP	-1	-0.905	-0.949	10.780	22.945	22.945	0.000	0.000	0.000	0.000
107	A	129	ILE	0	-0.020	-0.022	11.158	1.845	1.845	0.000	0.000	0.000	0.000
108	A	130	THR	0	-0.022	-0.020	13.332	0.510	0.510	0.000	0.000	0.000	0.000
109	A	131	ARG	1	0.848	0.912	7.453	-25.439	-25.439	0.000	0.000	0.000	0.000
110	A	132	GLN	0	-0.001	0.018	9.367	4.043	4.043	0.000	0.000	0.000	0.000
111	A	133	GLU	-1	-0.835	-0.909	10.736	17.960	17.960	0.000	0.000	0.000	0.000
112	A	134	PHE	0	-0.009	-0.007	7.349	-0.033	-0.033	0.000	0.000	0.000	0.000
113	A	135	ARG	1	0.866	0.923	3.873	-40.202	-39.680	0.001	-0.247	-0.276	0.002
114	A	136	LEU	0	-0.005	-0.003	8.619	0.430	0.430	0.000	0.000	0.000	0.000
115	A	137	LEU	0	0.022	0.008	11.612	-0.808	-0.808	0.000	0.000	0.000	0.000
116	A	138	GLN	0	0.025	0.030	6.062	0.613	0.613	0.000	0.000	0.000	0.000
117	A	139	ALA	0	-0.010	0.001	9.905	-1.186	-1.186	0.000	0.000	0.000	0.000
118	A	140	GLU	-1	-0.890	-0.962	11.230	16.056	16.056	0.000	0.000	0.000	0.000
119	A	141	LEU	0	-0.046	-0.017	13.301	-1.251	-1.251	0.000	0.000	0.000	0.000
120	A	142	ARG	1	0.844	0.889	7.729	-30.992	-30.992	0.000	0.000	0.000	0.000
121	A	143	GLU	-1	-0.786	-0.865	14.159	14.557	14.557	0.000	0.000	0.000	0.000
122	A	144	TYR	0	-0.057	-0.044	16.855	-1.245	-1.245	0.000	0.000	0.000	0.000
123	A	145	GLY	0	0.055	0.017	17.289	-0.840	-0.840	0.000	0.000	0.000	0.000
124	A	146	PHE	0	-0.002	-0.007	15.070	-0.737	-0.737	0.000	0.000	0.000	0.000
125	A	147	ARG	1	0.807	0.889	20.013	-14.860	-14.860	0.000	0.000	0.000	0.000
126	A	148	THR	0	-0.001	-0.010	21.590	-0.836	-0.836	0.000	0.000	0.000	0.000
127	A	149	GLU	-1	-0.900	-0.968	20.489	14.811	14.811	0.000	0.000	0.000	0.000
128	A	150	ILE	0	-0.089	-0.039	23.716	-0.585	-0.585	0.000	0.000	0.000	0.000
129	A	151	ALA	0	0.001	-0.009	26.195	-0.538	-0.538	0.000	0.000	0.000	0.000
130	A	152	GLY	0	0.041	0.027	27.187	-0.439	-0.439	0.000	0.000	0.000	0.000
131	A	153	TYR	0	-0.002	-0.004	24.713	-0.539	-0.539	0.000	0.000	0.000	0.000
132	A	154	ASP	-1	-0.830	-0.890	30.064	9.815	9.815	0.000	0.000	0.000	0.000
133	A	155	ALA	0	0.035	0.019	31.911	-0.377	-0.377	0.000	0.000	0.000	0.000
134	A	156	LEU	0	-0.059	-0.022	30.896	-0.384	-0.384	0.000	0.000	0.000	0.000
135	A	157	ARG	1	0.842	0.916	34.299	-8.878	-8.878	0.000	0.000	0.000	0.000
136	A	158	LEU	0	-0.014	-0.001	36.021	-0.294	-0.294	0.000	0.000	0.000	0.000
137	A	159	HIS	0	-0.006	-0.041	36.176	-0.463	-0.463	0.000	0.000	0.000	0.000
138	A	160	THR	0	-0.048	-0.032	37.605	-0.257	-0.257	0.000	0.000	0.000	0.000
139	A	161	GLU	-1	-0.833	-0.904	39.986	7.792	7.792	0.000	0.000	0.000	0.000
140	A	162	SER	0	-0.009	-0.003	42.316	-0.216	-0.216	0.000	0.000	0.000	0.000
141	A	163	ARG	1	0.889	0.960	42.287	-7.444	-7.444	0.000	0.000	0.000	0.000
142	A	164	MET	0	-0.031	-0.017	42.512	-0.234	-0.234	0.000	0.000	0.000	0.000
143	A	165	LEU	0	-0.015	0.001	46.141	-0.157	-0.157	0.000	0.000	0.000	0.000
144	A	166	PHE	0	0.064	-0.002	46.301	-0.134	-0.134	0.000	0.000	0.000	0.000
145	A	167	ALA	0	-0.040	-0.005	48.786	-0.133	-0.133	0.000	0.000	0.000	0.000
146	A	168	ASP	-1	-0.784	-0.893	50.456	6.220	6.220	0.000	0.000	0.000	0.000
147	A	169	ALA	0	-0.080	-0.020	52.393	-0.138	-0.138	0.000	0.000	0.000	0.000
148	A	170	ASP	-1	-0.793	-0.889	53.961	5.917	5.917	0.000	0.000	0.000	0.000
149	A	171	SER	0	-0.009	-0.027	56.048	-0.178	-0.178	0.000	0.000	0.000	0.000
150	A	172	LEU	0	-0.032	-0.008	57.838	-0.051	-0.051	0.000	0.000	0.000	0.000
151	A	173	ARG	1	0.807	0.884	59.936	-5.449	-5.449	0.000	0.000	0.000	0.000
152	A	174	ILE	0	-0.046	-0.006	57.745	-0.063	-0.063	0.000	0.000	0.000	0.000
153	A	175	SER	0	0.070	0.036	61.842	-0.041	-0.041	0.000	0.000	0.000	0.000
154	A	176	PRO	0	0.098	0.027	61.964	0.090	0.090	0.000	0.000	0.000	0.000
155	A	177	ARG	1	0.928	0.973	59.300	-5.312	-5.312	0.000	0.000	0.000	0.000
156	A	178	GLU	-1	-0.863	-0.955	56.614	5.792	5.792	0.000	0.000	0.000	0.000
157	A	179	ALA	0	0.028	0.020	57.396	0.120	0.120	0.000	0.000	0.000	0.000
158	A	180	ARG	1	0.981	0.975	56.600	-5.354	-5.354	0.000	0.000	0.000	0.000
159	A	181	SER	0	-0.079	-0.022	56.028	0.099	0.099	0.000	0.000	0.000	0.000
160	A	182	LEU	0	-0.009	0.001	52.715	0.142	0.142	0.000	0.000	0.000	0.000
161	A	183	ILE	0	-0.005	0.008	51.843	0.164	0.164	0.000	0.000	0.000	0.000
162	A	184	GLU	-1	-0.788	-0.881	51.078	5.999	5.999	0.000	0.000	0.000	0.000
163	A	185	GLN	0	-0.110	-0.053	49.610	0.235	0.235	0.000	0.000	0.000	0.000
164	A	186	ALA	0	0.004	0.004	47.389	0.186	0.186	0.000	0.000	0.000	0.000
165	A	187	GLU	-1	-0.898	-0.957	46.309	6.498	6.498	0.000	0.000	0.000	0.000
166	A	188	LYS	1	0.810	0.900	45.963	-6.087	-6.087	0.000	0.000	0.000	0.000
167	A	189	ARG	1	0.895	0.945	41.423	-7.419	-7.419	0.000	0.000	0.000	0.000
168	A	190	GLN	0	0.021	-0.007	42.009	0.145	0.145	0.000	0.000	0.000	0.000
169	A	191	LYS	1	0.970	0.995	41.185	-7.092	-7.092	0.000	0.000	0.000	0.000
170	A	192	ASP	-1	-0.835	-0.910	39.849	7.862	7.862	0.000	0.000	0.000	0.000
171	A	193	ALA	0	-0.008	-0.008	37.576	0.295	0.295	0.000	0.000	0.000	0.000
172	A	194	GLN	0	0.017	0.016	36.582	0.150	0.150	0.000	0.000	0.000	0.000
173	A	195	ASN	0	-0.077	-0.036	36.648	0.171	0.171	0.000	0.000	0.000	0.000
174	A	196	ALA	0	-0.018	-0.008	33.699	0.296	0.296	0.000	0.000	0.000	0.000
175	A	197	ASP	-1	-0.815	-0.902	32.380	9.534	9.534	0.000	0.000	0.000	0.000
176	A	198	LYS	1	0.782	0.868	31.799	-9.240	-9.240	0.000	0.000	0.000	0.000
177	A	199	LYS	1	0.921	0.971	29.112	-10.304	-10.304	0.000	0.000	0.000	0.000
178	A	200	ALA	0	0.034	0.010	27.728	0.413	0.413	0.000	0.000	0.000	0.000
179	A	201	ALA	0	0.066	0.038	26.959	0.475	0.475	0.000	0.000	0.000	0.000
180	A	202	ASP	-1	-0.766	-0.856	27.221	10.460	10.460	0.000	0.000	0.000	0.000
181	A	203	MET	0	-0.067	-0.020	24.152	0.311	0.311	0.000	0.000	0.000	0.000
182	A	204	LEU	0	0.031	0.003	21.987	0.688	0.688	0.000	0.000	0.000	0.000
183	A	205	ALA	0	-0.011	0.000	22.790	0.556	0.556	0.000	0.000	0.000	0.000
184	A	206	GLU	-1	-0.813	-0.877	22.436	13.961	13.961	0.000	0.000	0.000	0.000
185	A	207	TYR	0	0.051	0.015	14.631	0.841	0.841	0.000	0.000	0.000	0.000
186	A	208	GLU	-1	-0.768	-0.866	17.947	18.553	18.553	0.000	0.000	0.000	0.000
187	A	209	ARG	1	0.809	0.894	19.414	-12.144	-12.144	0.000	0.000	0.000	0.000
188	A	210	ARG	1	0.821	0.894	17.878	-14.970	-14.970	0.000	0.000	0.000	0.000
189	A	211	LYS	1	0.856	0.904	13.872	-18.490	-18.490	0.000	0.000	0.000	0.000
190	A	212	GLY	0	0.040	0.036	15.474	0.881	0.881	0.000	0.000	0.000	0.000
191	A	213	ILE	0	0.002	-0.006	17.394	0.206	0.206	0.000	0.000	0.000	0.000
192	A	214	LEU	0	-0.014	0.006	11.469	0.387	0.387	0.000	0.000	0.000	0.000
193	A	215	ASP	-1	-0.851	-0.933	13.603	22.671	22.671	0.000	0.000	0.000	0.000
194	A	216	THR	0	-0.105	-0.048	14.578	-0.384	-0.384	0.000	0.000	0.000	0.000
195	A	217	ARG	1	0.889	0.911	13.980	-17.296	-17.296	0.000	0.000	0.000	0.000
196	A	218	LEU	0	-0.018	0.000	8.876	0.761	0.761	0.000	0.000	0.000	0.000
197	A	219	SER	0	0.020	0.004	12.354	-0.120	-0.120	0.000	0.000	0.000	0.000
198	A	220	GLU	-1	-0.925	-0.941	15.236	16.465	16.465	0.000	0.000	0.000	0.000
199	A	221	LEU	0	0.003	-0.004	9.722	-0.530	-0.530	0.000	0.000	0.000	0.000
200	A	222	GLU	-1	-0.793	-0.884	11.979	25.564	25.564	0.000	0.000	0.000	0.000
201	A	223	LYS	1	0.909	0.961	14.154	-17.131	-17.131	0.000	0.000	0.000	0.000
202	A	224	ASN	0	-0.026	-0.020	15.038	-0.117	-0.117	0.000	0.000	0.000	0.000
203	A	225	GLY	0	0.084	0.046	13.661	-0.575	-0.575	0.000	0.000	0.000	0.000
204	A	226	GLY	0	0.018	0.010	14.478	-0.272	-0.272	0.000	0.000	0.000	0.000
205	A	227	ALA	0	-0.044	-0.025	17.164	-0.833	-0.833	0.000	0.000	0.000	0.000
206	A	228	ALA	0	0.001	-0.001	16.011	-0.793	-0.793	0.000	0.000	0.000	0.000
207	A	229	LEU	0	0.038	0.007	15.512	-0.721	-0.721	0.000	0.000	0.000	0.000
208	A	230	ALA	0	0.037	0.038	17.861	-0.723	-0.723	0.000	0.000	0.000	0.000
209	A	231	VAL	0	-0.007	-0.001	21.173	-0.605	-0.605	0.000	0.000	0.000	0.000
210	A	232	LEU	0	-0.049	-0.028	17.001	-0.569	-0.569	0.000	0.000	0.000	0.000
211	A	233	ASP	-1	-0.798	-0.916	20.516	13.956	13.956	0.000	0.000	0.000	0.000
212	A	234	ALA	0	0.009	0.000	22.879	-0.521	-0.521	0.000	0.000	0.000	0.000
213	A	235	GLN	0	-0.021	-0.009	23.392	-0.964	-0.964	0.000	0.000	0.000	0.000
214	A	236	GLN	0	-0.020	-0.024	22.607	-0.694	-0.694	0.000	0.000	0.000	0.000
215	A	237	ALA	0	0.042	0.037	25.793	-0.232	-0.232	0.000	0.000	0.000	0.000
216	A	238	ARG	1	0.909	0.956	28.172	-10.496	-10.496	0.000	0.000	0.000	0.000
217	A	239	LEU	0	0.012	0.004	26.626	-0.302	-0.302	0.000	0.000	0.000	0.000
218	A	240	LEU	0	0.047	0.036	27.469	-0.280	-0.280	0.000	0.000	0.000	0.000
219	A	241	GLY	0	-0.015	-0.010	31.109	-0.287	-0.287	0.000	0.000	0.000	0.000
220	A	242	GLN	0	-0.116	-0.065	33.292	-0.148	-0.148	0.000	0.000	0.000	0.000
221	A	243	GLN	0	0.029	0.010	31.248	-0.046	-0.046	0.000	0.000	0.000	0.000
222	A	244	THR	0	-0.022	-0.005	34.479	-0.294	-0.294	0.000	0.000	0.000	0.000
223	A	245	ARG	1	0.977	0.993	37.066	-8.207	-8.207	0.000	0.000	0.000	0.000
224	A	246	ASN	0	0.022	0.022	36.847	-0.386	-0.386	0.000	0.000	0.000	0.000
225	A	247	ASP	-1	-0.775	-0.888	37.701	7.830	7.830	0.000	0.000	0.000	0.000
226	A	248	ARG	1	0.819	0.907	39.880	-6.830	-6.830	0.000	0.000	0.000	0.000
227	A	249	ALA	0	0.014	-0.001	42.562	-0.183	-0.183	0.000	0.000	0.000	0.000
228	A	250	ILE	0	-0.035	-0.018	40.749	-0.190	-0.190	0.000	0.000	0.000	0.000
229	A	251	SER	0	-0.042	-0.017	43.955	-0.156	-0.156	0.000	0.000	0.000	0.000
230	A	252	GLU	-1	-0.827	-0.907	46.378	6.320	6.320	0.000	0.000	0.000	0.000
231	A	253	ALA	0	0.033	0.024	46.964	-0.146	-0.146	0.000	0.000	0.000	0.000
232	A	254	ARG	1	0.954	0.978	45.740	-6.674	-6.674	0.000	0.000	0.000	0.000
233	A	255	ASN	0	0.003	-0.004	48.947	-0.109	-0.109	0.000	0.000	0.000	0.000
234	A	256	LYS	1	0.908	0.968	51.932	-5.856	-5.856	0.000	0.000	0.000	0.000
235	A	257	LEU	0	0.017	-0.008	50.567	-0.114	-0.114	0.000	0.000	0.000	0.000
236	A	258	SER	0	0.025	0.022	53.452	-0.100	-0.100	0.000	0.000	0.000	0.000
237	A	259	SER	0	0.023	0.009	55.461	-0.058	-0.058	0.000	0.000	0.000	0.000
238	A	260	VAL	0	-0.019	0.018	56.549	-0.098	-0.098	0.000	0.000	0.000	0.000
239	A	261	THR	0	-0.001	-0.027	55.934	-0.102	-0.102	0.000	0.000	0.000	0.000
240	A	262	GLU	-1	-0.940	-0.958	58.659	5.046	5.046	0.000	0.000	0.000	0.000
241	A	263	SER	0	0.018	-0.005	60.904	-0.120	-0.120	0.000	0.000	0.000	0.000
242	A	264	LEU	0	-0.065	-0.028	59.555	-0.095	-0.095	0.000	0.000	0.000	0.000
243	A	265	ASN	0	-0.036	-0.022	60.965	-0.103	-0.103	0.000	0.000	0.000	0.000
244	A	266	THR	0	0.071	0.052	64.589	-0.094	-0.094	0.000	0.000	0.000	0.000
245	A	267	ALA	0	0.005	0.009	66.270	-0.085	-0.085	0.000	0.000	0.000	0.000
246	A	268	ARG	1	1.010	1.009	63.050	-4.864	-4.864	0.000	0.000	0.000	0.000
247	A	269	ASN	0	-0.032	0.000	67.958	-0.029	-0.029	0.000	0.000	0.000	0.000
248	A	270	ALA	0	0.004	0.001	70.253	-0.078	-0.078	0.000	0.000	0.000	0.000
249	A	271	LEU	0	-0.011	-0.017	69.997	-0.067	-0.067	0.000	0.000	0.000	0.000
250	A	272	THR	0	-0.011	-0.013	70.631	-0.046	-0.046	0.000	0.000	0.000	0.000
251	A	273	ARG	1	0.947	0.972	73.224	-4.087	-4.087	0.000	0.000	0.000	0.000
252	A	274	ALA	0	-0.013	-0.009	75.659	-0.066	-0.066	0.000	0.000	0.000	0.000
253	A	275	GLU	-1	-0.813	-0.923	73.723	4.174	4.174	0.000	0.000	0.000	0.000
254	A	276	GLN	0	-0.016	-0.004	76.096	-0.018	-0.018	0.000	0.000	0.000	0.000
255	A	277	GLN	0	-0.011	-0.006	79.064	-0.054	-0.054	0.000	0.000	0.000	0.000
256	A	278	LEU	0	-0.009	-0.008	79.658	-0.057	-0.057	0.000	0.000	0.000	0.000
257	A	279	THR	0	0.005	-0.003	80.140	-0.049	-0.049	0.000	0.000	0.000	0.000
258	A	280	GLN	0	-0.022	-0.008	82.833	-0.066	-0.066	0.000	0.000	0.000	0.000
259	A	281	GLN	0	0.015	0.005	85.431	-0.079	-0.079	0.000	0.000	0.000	0.000
260	A	282	LYS	1	0.851	0.926	82.134	-3.825	-3.825	0.000	0.000	0.000	0.000
261	A	283	ASN	0	-0.068	-0.042	85.003	-0.041	-0.041	0.000	0.000	0.000	0.000
262	A	284	THR	0	0.023	0.036	88.694	-0.025	-0.025	0.000	0.000	0.000	0.000
263	A	285	PRO	0	0.002	0.009	91.834	0.009	0.009	0.000	0.000	0.000	0.000
264	A	286	ASP	-1	-0.783	-0.884	94.757	3.235	3.235	0.000	0.000	0.000	0.000
265	A	287	GLY	0	0.038	0.013	91.025	0.007	0.007	0.000	0.000	0.000	0.000
266	A	288	LYS	1	0.865	0.925	89.535	-3.464	-3.464	0.000	0.000	0.000	0.000
267	A	289	THR	0	0.038	0.023	91.455	0.009	0.009	0.000	0.000	0.000	0.000
268	A	290	ILE	0	-0.053	-0.013	90.308	0.000	0.000	0.000	0.000	0.000	0.000
269	A	291	VAL	0	-0.039	-0.021	86.720	0.023	0.023	0.000	0.000	0.000	0.000
270	A	292	SER	0	-0.080	-0.045	89.254	0.037	0.037	0.000	0.000	0.000	0.000
271	A	293	PRO	0	0.028	0.033	91.787	-0.019	-0.019	0.000	0.000	0.000	0.000
272	A	294	GLU	-1	-0.823	-0.910	93.447	3.340	3.340	0.000	0.000	0.000	0.000
273	A	295	LYS	1	0.894	0.952	88.027	-3.559	-3.559	0.000	0.000	0.000	0.000
274	A	296	PHE	0	-0.037	-0.032	90.485	0.011	0.011	0.000	0.000	0.000	0.000
275	A	297	PRO	0	0.071	0.060	95.651	0.007	0.007	0.000	0.000	0.000	0.000
276	A	298	GLY	0	-0.006	0.004	98.820	0.003	0.003	0.000	0.000	0.000	0.000
277	A	299	ARG	1	0.949	0.966	99.559	-3.120	-3.120	0.000	0.000	0.000	0.000
278	A	300	SER	0	-0.088	-0.061	102.942	0.034	0.034	0.000	0.000	0.000	0.000
279	A	301	SER	0	-0.014	-0.001	105.611	-0.014	-0.014	0.000	0.000	0.000	0.000
280	A	302	THR	0	-0.016	-0.026	109.302	0.005	0.005	0.000	0.000	0.000	0.000
281	A	303	ASN	0	-0.006	0.013	112.074	-0.023	-0.023	0.000	0.000	0.000	0.000
282	A	304	ASP	-1	-0.867	-0.922	115.584	2.761	2.761	0.000	0.000	0.000	0.000
283	A	305	SER	0	-0.040	-0.029	118.162	-0.016	-0.016	0.000	0.000	0.000	0.000
284	A	306	ILE	0	0.002	0.004	119.514	-0.008	-0.008	0.000	0.000	0.000	0.000
285	A	307	VAL	0	-0.006	0.004	123.201	-0.013	-0.013	0.000	0.000	0.000	0.000
286	A	308	VAL	0	-0.041	-0.010	126.871	0.013	0.013	0.000	0.000	0.000	0.000
287	A	309	SER	0	-0.060	-0.029	129.335	-0.016	-0.016	0.000	0.000	0.000	0.000
288	A	310	GLY	0	0.040	0.008	132.626	0.003	0.003	0.000	0.000	0.000	0.000
289	A	311	ASP	-1	-0.773	-0.874	134.713	2.328	2.328	0.000	0.000	0.000	0.000
290	A	312	PRO	0	0.040	0.013	135.282	0.016	0.016	0.000	0.000	0.000	0.000
291	A	313	ARG	1	0.809	0.897	135.910	-2.344	-2.344	0.000	0.000	0.000	0.000
292	A	314	PHE	0	0.001	-0.014	131.142	0.008	0.008	0.000	0.000	0.000	0.000
293	A	315	ALA	0	-0.079	-0.012	131.458	0.020	0.020	0.000	0.000	0.000	0.000
294	A	316	GLY	0	0.076	0.028	131.152	-0.011	-0.011	0.000	0.000	0.000	0.000
295	A	317	THR	0	-0.056	-0.036	125.897	0.011	0.011	0.000	0.000	0.000	0.000
296	A	318	ILE	0	0.003	0.023	124.168	-0.002	-0.002	0.000	0.000	0.000	0.000
297	A	319	LYS	1	0.941	0.960	122.392	-2.581	-2.581	0.000	0.000	0.000	0.000
298	A	320	ILE	0	0.023	0.022	118.135	0.000	0.000	0.000	0.000	0.000	0.000
299	A	321	THR	0	-0.005	-0.029	113.468	0.003	0.003	0.000	0.000	0.000	0.000
300	A	322	THR	0	0.005	0.023	112.548	0.005	0.005	0.000	0.000	0.000	0.000
301	A	323	SER	0	-0.022	-0.024	109.374	0.031	0.031	0.000	0.000	0.000	0.000
302	A	324	ALA	0	0.034	0.024	106.908	-0.011	-0.011	0.000	0.000	0.000	0.000
303	A	325	VAL	0	-0.044	-0.042	103.720	0.019	0.019	0.000	0.000	0.000	0.000
304	A	326	ILE	0	-0.025	-0.001	98.618	-0.005	-0.005	0.000	0.000	0.000	0.000
305	A	327	ASP	-1	-0.897	-0.952	98.784	3.134	3.134	0.000	0.000	0.000	0.000
306	A	328	ASN	0	0.065	0.011	97.065	0.038	0.038	0.000	0.000	0.000	0.000
307	A	329	ARG	1	0.885	0.932	88.936	-3.493	-3.493	0.000	0.000	0.000	0.000
308	A	330	ALA	0	0.023	0.034	95.080	0.001	0.001	0.000	0.000	0.000	0.000
309	A	331	ASN	0	0.081	0.028	97.387	-0.004	-0.004	0.000	0.000	0.000	0.000
310	A	332	LEU	0	-0.001	0.001	93.938	-0.010	-0.010	0.000	0.000	0.000	0.000
311	A	333	ASN	0	-0.071	-0.056	92.828	0.021	0.021	0.000	0.000	0.000	0.000
312	A	334	TYR	0	0.010	-0.002	96.382	0.006	0.006	0.000	0.000	0.000	0.000
313	A	335	LEU	0	0.040	0.024	99.796	-0.009	-0.009	0.000	0.000	0.000	0.000
314	A	336	LEU	0	-0.013	0.014	94.239	-0.006	-0.006	0.000	0.000	0.000	0.000
315	A	337	SER	0	-0.113	-0.061	96.975	0.003	0.003	0.000	0.000	0.000	0.000
316	A	338	HIS	1	0.831	0.909	98.905	-3.101	-3.101	0.000	0.000	0.000	0.000
317	A	339	SER	0	-0.011	-0.005	102.732	0.000	0.000	0.000	0.000	0.000	0.000
318	A	340	GLY	0	0.043	0.010	105.763	0.010	0.010	0.000	0.000	0.000	0.000
319	A	341	LEU	0	0.030	0.013	107.266	-0.006	-0.006	0.000	0.000	0.000	0.000
320	A	342	ASP	-1	-0.794	-0.849	106.373	2.977	2.977	0.000	0.000	0.000	0.000
321	A	343	TYR	0	0.087	0.036	102.827	0.006	0.006	0.000	0.000	0.000	0.000
322	A	344	LYS	1	0.770	0.872	106.876	-2.796	-2.796	0.000	0.000	0.000	0.000
323	A	345	ARG	1	0.966	0.978	110.340	-2.809	-2.809	0.000	0.000	0.000	0.000
324	A	346	ASN	0	-0.119	-0.088	107.371	-0.032	-0.032	0.000	0.000	0.000	0.000
325	A	347	ILE	0	-0.075	-0.019	103.519	0.017	0.017	0.000	0.000	0.000	0.000
326	A	348	LEU	0	-0.011	-0.005	107.202	0.004	0.004	0.000	0.000	0.000	0.000
327	A	349	ASN	0	-0.055	-0.011	109.684	-0.023	-0.023	0.000	0.000	0.000	0.000
328	A	350	ASP	-1	-0.739	-0.829	112.792	2.759	2.759	0.000	0.000	0.000	0.000
329	A	351	ARG	1	0.850	0.895	112.113	-2.788	-2.788	0.000	0.000	0.000	0.000
330	A	352	ASN	0	0.000	0.004	116.572	0.002	0.002	0.000	0.000	0.000	0.000
331	A	353	PRO	0	0.009	0.008	119.494	-0.001	-0.001	0.000	0.000	0.000	0.000
332	A	354	VAL	0	-0.046	-0.030	120.657	-0.006	-0.006	0.000	0.000	0.000	0.000
333	A	355	VAL	0	-0.035	-0.018	120.700	0.003	0.003	0.000	0.000	0.000	0.000
334	A	356	THR	0	-0.036	-0.020	124.017	-0.017	-0.017	0.000	0.000	0.000	0.000
335	A	357	GLU	-1	-0.918	-0.967	127.442	2.442	2.442	0.000	0.000	0.000	0.000
336	A	358	ASP	-1	-0.845	-0.918	128.348	2.472	2.472	0.000	0.000	0.000	0.000
337	A	359	VAL	0	0.026	-0.001	127.434	0.025	0.025	0.000	0.000	0.000	0.000
338	A	360	GLU	-1	-0.806	-0.887	126.264	2.495	2.495	0.000	0.000	0.000	0.000
339	A	361	GLY	0	0.051	0.016	125.432	0.025	0.025	0.000	0.000	0.000	0.000
340	A	362	ASP	-1	-0.769	-0.871	123.334	2.592	2.592	0.000	0.000	0.000	0.000
341	A	363	LYS	1	0.871	0.937	121.818	-2.508	-2.508	0.000	0.000	0.000	0.000
342	A	364	LYS	1	0.750	0.850	120.698	-2.499	-2.499	0.000	0.000	0.000	0.000
343	A	365	ILE	0	0.041	0.009	119.049	0.028	0.028	0.000	0.000	0.000	0.000
344	A	366	TYR	0	0.014	0.019	115.103	0.035	0.035	0.000	0.000	0.000	0.000
345	A	367	ASN	0	-0.017	-0.019	115.922	0.041	0.041	0.000	0.000	0.000	0.000
346	A	368	ALA	0	0.013	0.018	114.918	0.029	0.029	0.000	0.000	0.000	0.000
347	A	369	GLU	-1	-0.863	-0.958	113.643	2.789	2.789	0.000	0.000	0.000	0.000
348	A	370	VAL	0	-0.053	-0.025	111.157	0.037	0.037	0.000	0.000	0.000	0.000
349	A	371	ALA	0	-0.003	0.003	110.148	0.036	0.036	0.000	0.000	0.000	0.000
350	A	372	GLU	-1	-0.790	-0.835	107.989	2.969	2.969	0.000	0.000	0.000	0.000
351	A	373	TRP	0	0.078	0.045	104.681	0.054	0.054	0.000	0.000	0.000	0.000
352	A	374	ASP	-1	-0.810	-0.914	105.271	2.995	2.995	0.000	0.000	0.000	0.000
353	A	375	LYS	1	0.902	0.937	104.823	-2.833	-2.833	0.000	0.000	0.000	0.000
354	A	376	LEU	0	-0.030	-0.013	101.249	0.033	0.033	0.000	0.000	0.000	0.000
355	A	377	ARG	1	0.849	0.915	99.632	-3.093	-3.093	0.000	0.000	0.000	0.000
356	A	378	GLN	0	-0.030	-0.019	99.874	0.068	0.068	0.000	0.000	0.000	0.000
357	A	379	ARG	1	0.843	0.912	98.883	-3.104	-3.104	0.000	0.000	0.000	0.000
358	A	380	LEU	0	0.008	-0.007	96.669	0.044	0.044	0.000	0.000	0.000	0.000
359	A	381	LEU	0	0.019	-0.004	95.268	0.050	0.050	0.000	0.000	0.000	0.000
360	A	382	ASP	-1	-0.841	-0.907	94.438	3.387	3.387	0.000	0.000	0.000	0.000
361	A	383	ALA	0	-0.019	-0.015	93.041	0.048	0.048	0.000	0.000	0.000	0.000
362	A	384	ARG	1	0.975	0.987	90.363	-3.383	-3.383	0.000	0.000	0.000	0.000
363	A	385	ASN	0	0.009	-0.003	89.593	0.065	0.065	0.000	0.000	0.000	0.000
364	A	386	LYS	1	0.835	0.923	88.613	-3.325	-3.325	0.000	0.000	0.000	0.000
365	A	387	ILE	0	0.001	0.001	85.335	0.055	0.055	0.000	0.000	0.000	0.000
366	A	388	THR	0	-0.024	-0.018	84.877	0.042	0.042	0.000	0.000	0.000	0.000
367	A	389	SER	0	0.038	0.014	84.179	0.042	0.042	0.000	0.000	0.000	0.000
368	A	390	ALA	0	-0.020	-0.005	82.468	0.053	0.053	0.000	0.000	0.000	0.000
369	A	391	GLU	-1	-0.831	-0.913	80.524	3.850	3.850	0.000	0.000	0.000	0.000
370	A	392	SER	0	0.006	0.006	79.220	0.053	0.053	0.000	0.000	0.000	0.000
371	A	393	ALA	0	0.014	0.028	78.267	0.062	0.062	0.000	0.000	0.000	0.000
372	A	394	VAL	0	0.016	-0.006	75.721	0.067	0.067	0.000	0.000	0.000	0.000
373	A	395	ASN	0	-0.033	-0.010	74.751	0.086	0.086	0.000	0.000	0.000	0.000
374	A	396	SER	0	0.056	0.019	73.669	0.063	0.063	0.000	0.000	0.000	0.000
375	A	397	ALA	0	-0.064	-0.028	72.333	0.070	0.070	0.000	0.000	0.000	0.000
376	A	398	ARG	1	0.885	0.924	70.538	-4.200	-4.200	0.000	0.000	0.000	0.000
377	A	399	ASN	0	-0.032	-0.011	69.651	0.103	0.103	0.000	0.000	0.000	0.000
378	A	400	ASN	0	-0.007	-0.004	68.029	0.079	0.079	0.000	0.000	0.000	0.000
379	A	401	LEU	0	0.017	0.014	64.945	0.077	0.077	0.000	0.000	0.000	0.000
380	A	402	SER	0	0.052	0.028	64.430	0.099	0.099	0.000	0.000	0.000	0.000
381	A	403	ALA	0	-0.004	0.013	63.285	0.087	0.087	0.000	0.000	0.000	0.000
382	A	404	ARG	1	0.860	0.887	62.505	-4.761	-4.761	0.000	0.000	0.000	0.000
383	A	405	THR	0	-0.028	-0.028	59.515	0.093	0.093	0.000	0.000	0.000	0.000
384	A	406	ASN	0	-0.051	-0.029	58.571	0.145	0.145	0.000	0.000	0.000	0.000
385	A	407	GLU	-1	-0.792	-0.858	57.366	5.136	5.136	0.000	0.000	0.000	0.000
386	A	408	GLN	0	0.001	-0.015	55.275	0.073	0.073	0.000	0.000	0.000	0.000
387	A	409	LYS	1	1.013	1.028	52.742	-5.575	-5.575	0.000	0.000	0.000	0.000
388	A	410	HIS	0	-0.064	-0.030	52.453	0.179	0.179	0.000	0.000	0.000	0.000
389	A	411	ALA	0	-0.059	-0.030	51.885	0.033	0.033	0.000	0.000	0.000	0.000
390	A	412	ASN	0	0.008	0.009	49.534	0.172	0.172	0.000	0.000	0.000	0.000
391	A	413	ASP	-1	-0.867	-0.946	48.187	6.138	6.138	0.000	0.000	0.000	0.000
392	A	414	ALA	0	-0.011	-0.008	46.802	0.156	0.156	0.000	0.000	0.000	0.000
393	A	415	LEU	0	0.015	0.007	45.219	0.150	0.150	0.000	0.000	0.000	0.000
394	A	416	ASN	0	0.032	-0.003	43.212	0.312	0.312	0.000	0.000	0.000	0.000
395	A	417	ALA	0	0.008	0.004	42.260	0.188	0.188	0.000	0.000	0.000	0.000
396	A	418	LEU	0	0.029	0.016	41.001	0.191	0.191	0.000	0.000	0.000	0.000
397	A	419	LEU	0	-0.019	-0.016	39.559	0.233	0.233	0.000	0.000	0.000	0.000
398	A	420	LYS	1	0.787	0.892	38.016	-7.325	-7.325	0.000	0.000	0.000	0.000
399	A	421	GLU	-1	-0.829	-0.905	35.590	8.366	8.366	0.000	0.000	0.000	0.000
400	A	422	LYS	1	0.816	0.899	34.812	-7.719	-7.719	0.000	0.000	0.000	0.000
401	A	423	GLU	-1	-0.854	-0.912	33.602	8.168	8.168	0.000	0.000	0.000	0.000
402	A	424	ASN	0	-0.001	-0.029	31.657	0.471	0.471	0.000	0.000	0.000	0.000
403	A	425	ILE	0	-0.026	0.000	30.566	0.332	0.332	0.000	0.000	0.000	0.000
404	A	426	ARG	1	0.970	0.987	29.074	-9.109	-9.109	0.000	0.000	0.000	0.000
405	A	427	ASN	0	-0.008	0.016	27.248	0.624	0.624	0.000	0.000	0.000	0.000
406	A	428	GLN	0	0.006	0.005	25.814	0.317	0.317	0.000	0.000	0.000	0.000
407	A	429	LEU	0	-0.009	-0.010	24.885	0.442	0.442	0.000	0.000	0.000	0.000
408	A	430	SER	0	0.008	-0.006	23.602	0.466	0.466	0.000	0.000	0.000	0.000
409	A	431	GLY	0	0.013	0.022	21.191	0.586	0.586	0.000	0.000	0.000	0.000
410	A	432	ILE	0	0.014	-0.001	19.845	0.762	0.762	0.000	0.000	0.000	0.000
411	A	433	ASN	0	-0.044	-0.021	19.573	0.291	0.291	0.000	0.000	0.000	0.000
412	A	434	GLN	0	0.035	0.013	15.953	0.759	0.759	0.000	0.000	0.000	0.000
413	A	435	LYS	1	0.944	0.973	14.997	-14.990	-14.990	0.000	0.000	0.000	0.000
414	A	436	ILE	0	0.020	0.002	14.895	1.041	1.041	0.000	0.000	0.000	0.000
415	A	437	ALA	0	-0.026	-0.008	14.993	0.913	0.913	0.000	0.000	0.000	0.000
416	A	438	GLU	-1	-0.924	-0.953	10.337	21.356	21.356	0.000	0.000	0.000	0.000
417	A	439	GLU	-1	-0.827	-0.900	10.304	25.173	25.173	0.000	0.000	0.000	0.000
418	A	440	LYS	1	0.844	0.931	11.006	-14.658	-14.658	0.000	0.000	0.000	0.000
419	A	441	ARG	1	0.998	1.004	8.916	-18.763	-18.763	0.000	0.000	0.000	0.000
420	A	442	LYS	1	0.889	0.939	6.279	-20.938	-20.938	0.000	0.000	0.000	0.000
421	A	443	GLN	0	-0.058	-0.043	7.294	2.594	2.594	0.000	0.000	0.000	0.000
422	A	444	ASP	-1	-0.931	-0.967	9.877	25.210	25.210	0.000	0.000	0.000	0.000
423	A	445	GLU	-1	-0.980	-0.995	4.003	43.054	43.375	0.000	-0.094	-0.227	0.000
424	A	446	LEU	0	0.018	0.024	5.270	7.307	7.473	-0.001	-0.005	-0.160	0.000
425	A	447	LYS	1	0.974	0.995	6.525	-21.013	-21.013	0.000	0.000	0.000	0.000
426	A	448	ALA	0	-0.054	-0.037	6.405	-0.500	-0.500	0.000	0.000	0.000	0.000
427	A	449	THR	0	-0.029	-0.056	1.574	-29.474	-39.140	25.323	-10.340	-5.317	0.093
428	A	450	LYS	1	0.847	0.924	4.749	-31.495	-31.427	-0.001	-0.023	-0.044	0.000
429	A	451	ASP	-1	-0.842	-0.937	7.844	24.590	24.590	0.000	0.000	0.000	0.000
430	A	452	ALA	0	-0.052	-0.011	6.747	-3.037	-3.037	0.000	0.000	0.000	0.000
431	A	453	ILE	0	-0.005	-0.006	5.387	-3.616	-3.616	0.000	0.000	0.000	0.000
432	A	454	ASN	0	-0.055	-0.036	9.125	-2.084	-2.084	0.000	0.000	0.000	0.000
433	A	455	PHE	0	-0.037	-0.005	11.726	-2.453	-2.453	0.000	0.000	0.000	0.000
434	A	456	THR	0	0.044	-0.003	10.837	-1.946	-1.946	0.000	0.000	0.000	0.000
435	A	457	THR	0	-0.034	-0.002	13.182	-1.738	-1.738	0.000	0.000	0.000	0.000
436	A	458	GLU	-1	-0.862	-0.936	15.423	14.855	14.855	0.000	0.000	0.000	0.000
437	A	459	PHE	0	-0.043	0.002	16.420	-1.120	-1.120	0.000	0.000	0.000	0.000
438	A	460	LEU	0	-0.011	-0.027	16.073	-1.128	-1.128	0.000	0.000	0.000	0.000
439	A	461	LYS	1	0.889	0.946	19.456	-15.453	-15.453	0.000	0.000	0.000	0.000
440	A	462	SER	0	0.024	0.025	21.261	-0.960	-0.960	0.000	0.000	0.000	0.000
441	A	463	VAL	0	-0.019	-0.017	21.337	-0.787	-0.787	0.000	0.000	0.000	0.000
442	A	464	SER	0	-0.021	-0.042	23.779	-0.869	-0.869	0.000	0.000	0.000	0.000
443	A	465	GLU	-1	-0.965	-0.977	24.626	12.354	12.354	0.000	0.000	0.000	0.000
444	A	466	LYS	1	0.878	0.947	26.761	-11.883	-11.883	0.000	0.000	0.000	0.000
445	A	467	TYR	0	-0.028	-0.023	26.266	-0.569	-0.569	0.000	0.000	0.000	0.000
446	A	468	GLY	0	0.039	0.038	28.746	-0.242	-0.242	0.000	0.000	0.000	0.000
447	A	469	ALA	0	0.028	-0.011	27.532	0.041	0.041	0.000	0.000	0.000	0.000
448	A	470	LYS	1	0.947	0.970	26.750	-9.829	-9.829	0.000	0.000	0.000	0.000
449	A	471	ALA	0	0.059	0.044	26.152	0.326	0.326	0.000	0.000	0.000	0.000
450	A	472	GLU	-1	-0.724	-0.815	20.594	15.883	15.883	0.000	0.000	0.000	0.000
451	A	473	GLN	0	-0.025	-0.023	22.306	0.290	0.290	0.000	0.000	0.000	0.000
452	A	474	LEU	0	-0.008	0.006	22.900	0.330	0.330	0.000	0.000	0.000	0.000
453	A	475	ALA	0	0.051	0.018	19.793	0.493	0.493	0.000	0.000	0.000	0.000
454	A	476	ARG	1	0.853	0.912	16.918	-16.939	-16.939	0.000	0.000	0.000	0.000
455	A	477	GLU	-1	-0.767	-0.882	18.204	13.423	13.423	0.000	0.000	0.000	0.000
456	A	478	MET	0	-0.080	-0.028	18.991	-0.220	-0.220	0.000	0.000	0.000	0.000
457	A	479	ALA	0	-0.040	-0.038	14.341	0.324	0.324	0.000	0.000	0.000	0.000
458	A	480	GLY	0	-0.019	0.000	14.983	1.084	1.084	0.000	0.000	0.000	0.000
459	A	481	GLN	0	-0.099	-0.042	16.754	0.579	0.579	0.000	0.000	0.000	0.000
460	A	482	ALA	0	0.086	0.026	15.565	1.032	1.032	0.000	0.000	0.000	0.000
461	A	483	LYS	1	0.879	0.939	8.368	-27.770	-27.770	0.000	0.000	0.000	0.000
462	A	484	GLY	0	-0.025	-0.002	12.924	-0.430	-0.430	0.000	0.000	0.000	0.000
463	A	485	LYS	1	0.821	0.919	13.860	-14.225	-14.225	0.000	0.000	0.000	0.000
464	A	486	LYS	1	0.880	0.926	16.356	-15.472	-15.472	0.000	0.000	0.000	0.000
465	A	487	ILE	0	-0.048	-0.022	18.291	-0.356	-0.356	0.000	0.000	0.000	0.000
466	A	488	ARG	1	0.819	0.897	20.604	-11.640	-11.640	0.000	0.000	0.000	0.000
467	A	489	ASN	0	0.011	-0.008	24.166	-0.046	-0.046	0.000	0.000	0.000	0.000
468	A	490	VAL	0	0.100	0.044	27.139	-0.195	-0.195	0.000	0.000	0.000	0.000
469	A	491	GLU	-1	-0.787	-0.845	29.052	9.091	9.091	0.000	0.000	0.000	0.000
470	A	492	GLU	-1	-0.931	-0.956	29.395	10.174	10.174	0.000	0.000	0.000	0.000
471	A	493	ALA	0	-0.061	-0.027	27.279	-0.014	-0.014	0.000	0.000	0.000	0.000
472	A	494	LEU	0	-0.002	-0.015	29.297	-0.110	-0.110	0.000	0.000	0.000	0.000
473	A	495	LYS	1	0.952	0.990	32.495	-8.779	-8.779	0.000	0.000	0.000	0.000
474	A	496	THR	0	-0.049	-0.044	29.483	-0.098	-0.098	0.000	0.000	0.000	0.000
475	A	497	TYR	0	0.032	0.006	30.763	-0.177	-0.177	0.000	0.000	0.000	0.000
476	A	498	GLU	-1	-0.820	-0.923	32.856	8.113	8.113	0.000	0.000	0.000	0.000
477	A	499	LYS	1	0.782	0.907	33.595	-9.405	-9.405	0.000	0.000	0.000	0.000
478	A	500	TYR	0	-0.077	-0.036	32.567	-0.198	-0.198	0.000	0.000	0.000	0.000
479	A	501	ARG	1	0.869	0.915	35.837	-8.198	-8.198	0.000	0.000	0.000	0.000
480	A	502	ALA	0	0.015	0.014	37.680	0.031	0.031	0.000	0.000	0.000	0.000
481	A	503	ASP	-1	-0.807	-0.926	37.237	8.063	8.063	0.000	0.000	0.000	0.000
482	A	504	ILE	0	0.013	0.008	32.177	0.015	0.015	0.000	0.000	0.000	0.000
483	A	505	ASN	0	0.000	0.004	35.791	0.133	0.133	0.000	0.000	0.000	0.000
484	A	506	LYS	1	0.781	0.925	38.574	-7.786	-7.786	0.000	0.000	0.000	0.000
485	A	507	LYS	1	0.799	0.902	36.929	-8.763	-8.763	0.000	0.000	0.000	0.000
486	A	508	ILE	0	0.025	0.022	38.748	-0.208	-0.208	0.000	0.000	0.000	0.000
487	A	509	ASN	0	0.008	-0.002	36.404	0.229	0.229	0.000	0.000	0.000	0.000
488	A	510	ALA	0	0.003	0.010	39.994	-0.168	-0.168	0.000	0.000	0.000	0.000
489	A	511	LYS	1	0.980	0.986	41.707	-7.253	-7.253	0.000	0.000	0.000	0.000
490	A	512	ASP	-1	-0.826	-0.929	37.223	8.280	8.280	0.000	0.000	0.000	0.000
491	A	513	ARG	1	0.849	0.925	36.626	-8.244	-8.244	0.000	0.000	0.000	0.000
492	A	514	ALA	0	0.024	0.006	36.663	0.185	0.185	0.000	0.000	0.000	0.000
493	A	515	ALA	0	-0.030	-0.010	36.479	0.070	0.070	0.000	0.000	0.000	0.000
494	A	516	ILE	0	0.006	-0.008	31.361	0.244	0.244	0.000	0.000	0.000	0.000
495	A	517	ALA	0	0.001	0.009	32.294	0.290	0.290	0.000	0.000	0.000	0.000
496	A	518	ALA	0	0.037	0.018	33.208	0.211	0.211	0.000	0.000	0.000	0.000
497	A	519	ALA	0	-0.053	-0.022	31.347	0.147	0.147	0.000	0.000	0.000	0.000
498	A	520	LEU	0	0.017	0.004	28.049	0.321	0.321	0.000	0.000	0.000	0.000
499	A	521	GLU	-1	-0.806	-0.906	29.154	9.226	9.226	0.000	0.000	0.000	0.000
500	A	522	SER	0	-0.071	-0.020	30.519	0.080	0.080	0.000	0.000	0.000	0.000
501	A	523	VAL	0	-0.049	-0.015	25.584	0.251	0.251	0.000	0.000	0.000	0.000
502	A	524	LYS	1	0.919	0.964	25.993	-11.435	-11.435	0.000	0.000	0.000	0.000
503	A	525	LEU	0	0.006	-0.004	20.980	0.533	0.533	0.000	0.000	0.000	0.000
504	A	526	SER	0	0.005	-0.015	21.691	0.615	0.615	0.000	0.000	0.000	0.000
505	A	527	ASP	-1	-0.840	-0.919	21.500	12.802	12.802	0.000	0.000	0.000	0.000
506	A	528	ILE	0	-0.019	-0.009	20.095	0.730	0.730	0.000	0.000	0.000	0.000
507	A	529	SER	0	-0.002	0.005	17.883	1.401	1.401	0.000	0.000	0.000	0.000
508	A	530	SER	0	0.051	0.015	15.156	1.411	1.411	0.000	0.000	0.000	0.000
509	A	531	ASN	0	0.013	0.007	13.781	2.230	2.230	0.000	0.000	0.000	0.000
510	A	532	LEU	0	0.049	0.057	13.576	1.473	1.473	0.000	0.000	0.000	0.000
511	A	533	ASN	0	-0.080	-0.040	11.213	2.638	2.638	0.000	0.000	0.000	0.000
512	A	534	ARG	1	0.937	0.983	9.437	-18.229	-18.229	0.000	0.000	0.000	0.000
513	A	535	PHE	0	0.037	0.011	9.017	3.454	3.454	0.000	0.000	0.000	0.000
514	A	536	SER	0	-0.032	-0.039	9.604	1.464	1.464	0.000	0.000	0.000	0.000
515	A	537	ARG	1	0.900	0.955	2.700	-66.408	-63.641	0.429	-1.473	-1.722	0.017
516	A	538	GLY	0	0.022	0.009	5.949	4.398	4.398	0.000	0.000	0.000	0.000
517	A	539	LEU	0	-0.016	-0.012	7.808	-1.418	-1.418	0.000	0.000	0.000	0.000
518	A	540	GLY	0	0.002	0.006	5.723	-2.184	-2.184	0.000	0.000	0.000	0.000
519	A	541	TYR	0	-0.068	-0.036	6.797	-1.982	-1.982	0.000	0.000	0.000	0.000
520	A	542	ALA	0	0.040	0.002	6.117	1.005	1.005	0.000	0.000	0.000	0.000
521	A	543	GLY	0	0.027	0.010	8.116	-0.726	-0.726	0.000	0.000	0.000	0.000
522	A	544	LYS	1	0.911	0.957	11.363	-15.643	-15.643	0.000	0.000	0.000	0.000
523	A	545	PHE	0	0.039	0.018	13.293	-0.910	-0.910	0.000	0.000	0.000	0.000
524	A	546	THR	0	-0.036	-0.027	17.315	-0.161	-0.161	0.000	0.000	0.000	0.000
525	A	547	SER	0	0.006	0.002	20.841	-0.326	-0.326	0.000	0.000	0.000	0.000
526	A	548	LEU	0	-0.003	0.002	18.358	-0.385	-0.385	0.000	0.000	0.000	0.000
527	A	549	ALA	0	0.037	0.030	22.971	-0.177	-0.177	0.000	0.000	0.000	0.000
528	A	550	ASP	-1	-0.746	-0.876	26.029	11.090	11.090	0.000	0.000	0.000	0.000
529	A	551	TRP	0	-0.017	-0.021	22.961	-0.101	-0.101	0.000	0.000	0.000	0.000
530	A	552	ILE	0	0.039	0.027	22.956	-0.269	-0.269	0.000	0.000	0.000	0.000
531	A	553	THR	0	0.040	0.012	27.052	-0.408	-0.408	0.000	0.000	0.000	0.000
532	A	554	GLU	-1	-0.866	-0.932	29.652	9.087	9.087	0.000	0.000	0.000	0.000
533	A	555	PHE	0	0.026	-0.008	25.236	-0.285	-0.285	0.000	0.000	0.000	0.000
534	A	556	GLY	0	0.038	0.025	29.910	-0.192	-0.192	0.000	0.000	0.000	0.000
535	A	557	LYS	1	0.838	0.899	32.577	-9.219	-9.219	0.000	0.000	0.000	0.000
536	A	558	ALA	0	-0.038	-0.018	32.082	-0.283	-0.283	0.000	0.000	0.000	0.000
537	A	559	VAL	0	0.009	0.013	32.285	-0.174	-0.174	0.000	0.000	0.000	0.000
538	A	560	ARG	1	0.771	0.892	34.984	-8.816	-8.816	0.000	0.000	0.000	0.000
539	A	561	THR	0	-0.069	-0.026	37.688	-0.204	-0.204	0.000	0.000	0.000	0.000
540	A	562	GLU	-1	-0.688	-0.827	37.005	8.661	8.661	0.000	0.000	0.000	0.000
541	A	563	ASN	0	-0.069	-0.055	36.427	0.140	0.140	0.000	0.000	0.000	0.000
542	A	564	TRP	0	0.078	0.023	30.571	0.187	0.187	0.000	0.000	0.000	0.000
543	A	565	ARG	1	0.876	0.910	31.869	-8.687	-8.687	0.000	0.000	0.000	0.000
544	A	566	PRO	0	0.005	0.022	31.511	0.292	0.292	0.000	0.000	0.000	0.000
545	A	567	LEU	0	0.016	0.030	26.949	0.235	0.235	0.000	0.000	0.000	0.000
546	A	568	PHE	0	0.010	-0.020	27.646	0.502	0.502	0.000	0.000	0.000	0.000
547	A	569	VAL	0	-0.033	-0.024	27.166	0.320	0.320	0.000	0.000	0.000	0.000
548	A	570	LYS	1	0.867	0.915	26.465	-10.947	-10.947	0.000	0.000	0.000	0.000
549	A	571	THR	0	-0.002	0.007	21.924	0.497	0.497	0.000	0.000	0.000	0.000
550	A	572	GLU	-1	-0.828	-0.896	22.206	12.964	12.964	0.000	0.000	0.000	0.000
551	A	573	THR	0	-0.133	-0.063	22.900	0.136	0.136	0.000	0.000	0.000	0.000
552	A	574	ILE	0	-0.011	-0.007	20.333	-0.094	-0.094	0.000	0.000	0.000	0.000
553	A	575	ILE	0	-0.024	-0.003	15.111	0.693	0.693	0.000	0.000	0.000	0.000
554	A	576	ALA	0	0.054	0.039	14.357	-0.190	-0.190	0.000	0.000	0.000	0.000
555	A	577	GLY	0	-0.008	0.003	14.493	-0.638	-0.638	0.000	0.000	0.000	0.000
556	A	578	ASN	0	-0.008	-0.026	15.475	0.086	0.086	0.000	0.000	0.000	0.000
557	A	579	ALA	0	0.009	0.016	13.432	-0.411	-0.411	0.000	0.000	0.000	0.000
558	A	580	ALA	0	0.093	0.039	15.378	0.136	0.136	0.000	0.000	0.000	0.000
559	A	581	THR	0	0.001	-0.001	10.141	-0.416	-0.416	0.000	0.000	0.000	0.000
560	A	582	ALA	0	-0.002	0.008	12.983	0.710	0.710	0.000	0.000	0.000	0.000
561	A	583	LEU	0	0.031	0.021	13.785	-0.271	-0.271	0.000	0.000	0.000	0.000
562	A	584	VAL	0	0.003	0.004	15.267	-0.422	-0.422	0.000	0.000	0.000	0.000
563	A	585	ALA	0	0.035	0.024	12.726	-0.250	-0.250	0.000	0.000	0.000	0.000
564	A	586	LEU	0	-0.010	-0.011	14.800	-0.406	-0.406	0.000	0.000	0.000	0.000
565	A	587	VAL	0	-0.007	-0.019	17.704	-0.486	-0.486	0.000	0.000	0.000	0.000
566	A	588	PHE	0	0.001	-0.001	15.329	-0.678	-0.678	0.000	0.000	0.000	0.000
567	A	589	SER	0	-0.003	-0.003	16.570	-0.016	-0.016	0.000	0.000	0.000	0.000
568	A	590	ILE	0	-0.011	-0.004	18.598	-0.539	-0.539	0.000	0.000	0.000	0.000
569	A	591	LEU	0	-0.032	-0.008	21.499	-0.651	-0.651	0.000	0.000	0.000	0.000
570	A	592	THR	0	-0.053	-0.038	18.907	-0.248	-0.248	0.000	0.000	0.000	0.000
571	A	593	GLY	0	-0.019	-0.003	21.680	-0.050	-0.050	0.000	0.000	0.000	0.000
572	A	594	SER	0	-0.049	-0.032	24.026	-0.603	-0.603	0.000	0.000	0.000	0.000
573	A	595	ALA	0	0.001	0.010	27.274	0.050	0.050	0.000	0.000	0.000	0.000
574	A	596	LEU	0	-0.006	-0.004	27.165	0.147	0.147	0.000	0.000	0.000	0.000
575	A	597	GLY	0	0.061	0.038	29.846	-0.390	-0.390	0.000	0.000	0.000	0.000
576	A	598	ILE	0	-0.001	-0.009	30.710	0.158	0.158	0.000	0.000	0.000	0.000
577	A	599	ILE	0	0.006	0.020	31.751	0.119	0.119	0.000	0.000	0.000	0.000
578	A	600	GLY	0	0.025	0.001	30.739	0.082	0.082	0.000	0.000	0.000	0.000
579	A	601	TYR	0	-0.039	-0.036	23.175	0.358	0.358	0.000	0.000	0.000	0.000
580	A	602	GLY	0	0.040	0.025	27.365	0.343	0.343	0.000	0.000	0.000	0.000
581	A	603	LEU	0	0.024	0.010	28.705	0.269	0.269	0.000	0.000	0.000	0.000
582	A	604	LEU	0	0.033	0.026	25.191	0.096	0.096	0.000	0.000	0.000	0.000
583	A	605	MET	0	0.012	0.029	21.352	0.420	0.420	0.000	0.000	0.000	0.000
584	A	606	ALA	0	-0.032	-0.015	25.278	0.181	0.181	0.000	0.000	0.000	0.000
585	A	607	VAL	0	-0.013	-0.002	26.928	0.001	0.001	0.000	0.000	0.000	0.000
586	A	608	THR	0	-0.036	-0.038	21.124	0.208	0.208	0.000	0.000	0.000	0.000
587	A	609	GLY	0	0.101	0.035	23.420	0.332	0.332	0.000	0.000	0.000	0.000
588	A	610	ALA	0	-0.043	-0.014	24.428	0.140	0.140	0.000	0.000	0.000	0.000
589	A	611	LEU	0	0.024	0.019	23.353	-0.296	-0.296	0.000	0.000	0.000	0.000
590	A	612	ILE	0	-0.047	0.000	18.606	0.391	0.391	0.000	0.000	0.000	0.000
591	A	613	ASP	-1	-0.846	-0.940	21.875	12.217	12.217	0.000	0.000	0.000	0.000
592	A	614	GLU	-1	-0.730	-0.817	24.420	9.657	9.657	0.000	0.000	0.000	0.000
593	A	615	SER	0	0.002	-0.003	25.530	-0.023	-0.023	0.000	0.000	0.000	0.000
594	A	616	LEU	0	-0.044	-0.024	21.311	-0.190	-0.190	0.000	0.000	0.000	0.000
595	A	617	VAL	0	0.014	0.008	25.781	-0.131	-0.131	0.000	0.000	0.000	0.000
596	A	618	GLU	-1	-0.922	-0.941	28.875	9.658	9.658	0.000	0.000	0.000	0.000
597	A	619	LYS	1	0.820	0.887	24.976	-12.603	-12.603	0.000	0.000	0.000	0.000
598	A	620	ALA	0	0.013	0.014	27.760	-0.095	-0.095	0.000	0.000	0.000	0.000
599	A	621	ASN	0	-0.037	-0.059	29.452	-0.265	-0.265	0.000	0.000	0.000	0.000
600	A	622	LYS	1	0.911	0.964	32.344	-9.577	-9.577	0.000	0.000	0.000	0.000
601	A	623	PHE	0	-0.047	-0.022	28.749	-0.064	-0.064	0.000	0.000	0.000	0.000
602	A	624	TRP	0	0.016	0.027	32.113	-0.101	-0.101	0.000	0.000	0.000	0.000

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