FMO DATABASE

FMODB ID: 3J1LL

Calculation Name: 1IV8-A-Xray372

Preferred Name:

Target Type:

Ligand Name: n-dimethyl-lysine

ligand 3-letter code: MLY

PDB ID: 1IV8

Chain ID: A

ChEMBL ID:

UniProt ID: Q53688

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

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	719
LigandCharge	MLZ=1,MLY=1
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-20259571.169287
FMO2-HF: Nuclear repulsion	19962765.0984
FMO2-HF: Total energy	-296806.070887
FMO2-MP2: Total energy	-297679.528955

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:1:MET)

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

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.
-9.898	-5.132	19.966	-6.956	-17.775	-0.025

Interaction energy analysis for fragmet #1(A:1:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.033 / q_NPA : 0.024

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	3	SER	0	-0.009	-0.003	3.895	-0.435	1.394	-0.005	-0.875	-0.950	0.003
4	A	4	ALA	0	0.010	-0.004	4.977	0.797	0.797	0.000	0.000	0.000	0.000
5	A	5	THR	0	-0.037	-0.032	3.041	-1.091	-0.628	0.090	-0.153	-0.400	-0.001
6	A	6	TYR	0	-0.011	-0.040	5.472	0.378	0.378	0.000	0.000	0.000	0.000
7	A	7	ARG	1	0.782	0.885	8.980	-0.295	-0.295	0.000	0.000	0.000	0.000
8	A	8	LEU	0	-0.038	-0.012	10.886	-0.039	-0.039	0.000	0.000	0.000	0.000
9	A	9	GLN	0	0.021	-0.006	13.662	0.103	0.103	0.000	0.000	0.000	0.000
10	A	10	LEU	0	0.009	0.010	15.237	-0.031	-0.031	0.000	0.000	0.000	0.000
11	A	11	ASN	0	-0.026	-0.030	18.281	0.011	0.011	0.000	0.000	0.000	0.000
12	A	12	LYS	1	0.884	0.924	22.058	-0.100	-0.100	0.000	0.000	0.000	0.000
13	A	13	ASN	0	-0.065	-0.028	24.728	-0.013	-0.013	0.000	0.000	0.000	0.000
14	A	14	PHE	0	-0.023	-0.012	16.410	-0.016	-0.016	0.000	0.000	0.000	0.000
15	A	15	ASN	0	0.006	0.001	20.278	0.033	0.033	0.000	0.000	0.000	0.000
16	A	16	PHE	0	0.024	-0.017	17.235	-0.003	-0.003	0.000	0.000	0.000	0.000
17	A	17	GLY	0	0.047	0.021	18.813	-0.010	-0.010	0.000	0.000	0.000	0.000
18	A	18	ASP	-1	-0.808	-0.890	20.900	0.019	0.019	0.000	0.000	0.000	0.000
19	A	19	VAL	0	-0.006	0.005	14.206	-0.029	-0.029	0.000	0.000	0.000	0.000
20	A	20	ILE	0	-0.022	-0.014	16.918	-0.039	-0.039	0.000	0.000	0.000	0.000
21	A	21	ASP	-1	-0.862	-0.914	18.218	-0.076	-0.076	0.000	0.000	0.000	0.000
22	A	22	ASN	0	-0.054	-0.045	18.084	-0.034	-0.034	0.000	0.000	0.000	0.000
23	A	23	LEU	0	0.013	0.017	12.958	-0.049	-0.049	0.000	0.000	0.000	0.000
24	A	24	TRP	0	0.048	-0.004	14.521	-0.079	-0.079	0.000	0.000	0.000	0.000
25	A	25	TYR	0	-0.032	-0.027	16.257	-0.042	-0.042	0.000	0.000	0.000	0.000
26	A	26	PHE	0	0.051	0.016	11.633	-0.046	-0.046	0.000	0.000	0.000	0.000
27	A	27	MLZ	1	0.891	0.954	12.116	0.234	0.234	0.000	0.000	0.000	0.000
28	A	28	ASP	-1	-0.882	-0.944	13.156	-0.408	-0.408	0.000	0.000	0.000	0.000
29	A	29	LEU	0	-0.031	-0.014	13.159	-0.053	-0.053	0.000	0.000	0.000	0.000
30	A	30	GLY	0	-0.011	-0.053	11.965	0.021	0.021	0.000	0.000	0.000	0.000
31	A	31	VAL	0	-0.037	0.004	7.430	-0.234	-0.234	0.000	0.000	0.000	0.000
32	A	32	SER	0	0.007	0.013	4.151	0.357	0.475	-0.001	-0.038	-0.079	0.000
33	A	33	HIS	0	0.012	-0.004	2.741	-6.405	-7.026	9.133	-2.447	-6.065	-0.010
34	A	34	LEU	0	0.018	0.010	5.224	-0.144	-0.116	-0.001	-0.003	-0.024	0.000
35	A	35	TYR	0	0.013	0.000	6.534	0.497	0.497	0.000	0.000	0.000	0.000
36	A	36	LEU	0	0.032	0.025	8.282	-0.103	-0.103	0.000	0.000	0.000	0.000
37	A	37	SER	0	0.060	0.038	11.887	0.122	0.122	0.000	0.000	0.000	0.000
38	A	38	PRO	0	-0.065	-0.016	14.844	0.037	0.037	0.000	0.000	0.000	0.000
39	A	39	VAL	0	0.028	0.023	15.606	-0.059	-0.059	0.000	0.000	0.000	0.000
40	A	40	LEU	0	-0.020	0.002	18.033	-0.037	-0.037	0.000	0.000	0.000	0.000
41	A	41	MET	0	-0.041	-0.019	20.508	-0.018	-0.018	0.000	0.000	0.000	0.000
42	A	42	ALA	0	0.019	0.031	23.148	-0.001	-0.001	0.000	0.000	0.000	0.000
43	A	43	SER	0	-0.073	-0.054	24.951	-0.019	-0.019	0.000	0.000	0.000	0.000
44	A	44	PRO	0	0.009	-0.021	27.637	0.002	0.002	0.000	0.000	0.000	0.000
45	A	45	GLY	0	-0.016	-0.003	28.879	-0.005	-0.005	0.000	0.000	0.000	0.000
46	A	46	SER	0	-0.090	-0.054	24.368	-0.003	-0.003	0.000	0.000	0.000	0.000
47	A	47	ASN	0	-0.040	-0.042	22.647	-0.011	-0.011	0.000	0.000	0.000	0.000
48	A	48	HIS	0	-0.023	-0.011	20.188	0.012	0.012	0.000	0.000	0.000	0.000
49	A	49	GLY	0	0.072	0.041	19.222	0.031	0.031	0.000	0.000	0.000	0.000
50	A	50	TYR	0	-0.011	-0.036	15.275	-0.007	-0.007	0.000	0.000	0.000	0.000
51	A	51	ASP	-1	-0.791	-0.858	21.448	0.198	0.198	0.000	0.000	0.000	0.000
52	A	52	VAL	0	0.009	0.005	21.156	-0.020	-0.020	0.000	0.000	0.000	0.000
53	A	53	ILE	0	-0.012	-0.015	24.365	-0.012	-0.012	0.000	0.000	0.000	0.000
54	A	54	ASP	-1	-0.775	-0.871	25.909	0.179	0.179	0.000	0.000	0.000	0.000
55	A	55	HIS	0	0.078	0.048	21.480	-0.014	-0.014	0.000	0.000	0.000	0.000
56	A	56	SER	0	-0.001	0.010	22.547	0.016	0.016	0.000	0.000	0.000	0.000
57	A	57	ARG	1	0.852	0.908	23.980	-0.177	-0.177	0.000	0.000	0.000	0.000
58	A	58	ILE	0	0.028	0.022	18.092	0.015	0.015	0.000	0.000	0.000	0.000
59	A	59	ASN	0	0.036	0.002	21.608	-0.043	-0.043	0.000	0.000	0.000	0.000
60	A	60	ASP	-1	-0.799	-0.915	23.285	0.146	0.146	0.000	0.000	0.000	0.000
61	A	61	GLU	-1	-0.834	-0.889	25.411	0.098	0.098	0.000	0.000	0.000	0.000
62	A	62	LEU	0	-0.025	0.005	19.340	-0.010	-0.010	0.000	0.000	0.000	0.000
63	A	63	GLY	0	0.059	0.034	22.147	-0.005	-0.005	0.000	0.000	0.000	0.000
64	A	64	GLY	0	-0.001	-0.001	23.063	-0.009	-0.009	0.000	0.000	0.000	0.000
65	A	65	GLU	-1	-0.780	-0.911	19.737	0.235	0.235	0.000	0.000	0.000	0.000
66	A	66	LYS	1	0.816	0.904	20.303	-0.123	-0.123	0.000	0.000	0.000	0.000
67	A	67	GLU	-1	-0.734	-0.828	21.108	0.081	0.081	0.000	0.000	0.000	0.000
68	A	68	TYR	0	-0.028	-0.025	13.013	0.011	0.011	0.000	0.000	0.000	0.000
69	A	69	ARG	1	0.805	0.866	16.060	-0.216	-0.216	0.000	0.000	0.000	0.000
70	A	70	ARG	1	0.843	0.893	16.474	-0.060	-0.060	0.000	0.000	0.000	0.000
71	A	71	LEU	0	-0.016	0.010	13.255	-0.025	-0.025	0.000	0.000	0.000	0.000
72	A	72	ILE	0	0.009	0.009	10.986	-0.018	-0.018	0.000	0.000	0.000	0.000
73	A	73	GLU	-1	-0.878	-0.936	12.512	0.187	0.187	0.000	0.000	0.000	0.000
74	A	74	THR	0	-0.069	-0.037	14.751	-0.055	-0.055	0.000	0.000	0.000	0.000
75	A	75	ALA	0	-0.011	-0.011	10.628	-0.062	-0.062	0.000	0.000	0.000	0.000
76	A	76	HIS	1	0.863	0.912	6.874	-0.757	-0.757	0.000	0.000	0.000	0.000
77	A	77	THR	0	-0.050	-0.024	11.303	-0.081	-0.081	0.000	0.000	0.000	0.000
78	A	78	ILE	0	-0.064	-0.023	12.915	-0.047	-0.047	0.000	0.000	0.000	0.000
79	A	79	GLY	0	-0.003	0.011	10.730	-0.090	-0.090	0.000	0.000	0.000	0.000
80	A	80	LEU	0	-0.076	-0.031	8.188	-0.177	-0.177	0.000	0.000	0.000	0.000
81	A	81	GLY	0	0.043	0.013	5.449	0.238	0.238	0.000	0.000	0.000	0.000
82	A	82	ILE	0	-0.063	-0.043	6.378	-0.657	-0.657	0.000	0.000	0.000	0.000
83	A	83	ILE	0	-0.021	-0.014	2.531	-0.136	0.567	1.247	-0.466	-1.484	0.000
84	A	84	GLN	0	-0.015	-0.016	6.650	-0.484	-0.484	0.000	0.000	0.000	0.000
85	A	85	ASP	-1	-0.717	-0.812	10.212	0.763	0.763	0.000	0.000	0.000	0.000
86	A	86	ILE	0	0.012	0.008	12.466	-0.114	-0.114	0.000	0.000	0.000	0.000
87	A	87	VAL	0	0.008	0.000	15.070	0.022	0.022	0.000	0.000	0.000	0.000
88	A	88	PRO	0	0.018	0.017	16.958	-0.055	-0.055	0.000	0.000	0.000	0.000
89	A	89	ASN	0	0.007	-0.002	19.911	-0.048	-0.048	0.000	0.000	0.000	0.000
90	A	90	HIS	0	0.015	0.008	21.769	-0.031	-0.031	0.000	0.000	0.000	0.000
91	A	91	MET	0	-0.035	0.014	23.959	0.014	0.014	0.000	0.000	0.000	0.000
92	A	92	ALA	0	0.001	0.007	26.489	-0.012	-0.012	0.000	0.000	0.000	0.000
93	A	93	VAL	0	-0.029	-0.008	28.942	-0.004	-0.004	0.000	0.000	0.000	0.000
94	A	94	ASN	0	0.007	-0.011	31.940	-0.011	-0.011	0.000	0.000	0.000	0.000
95	A	95	SER	0	0.068	-0.002	33.793	0.003	0.003	0.000	0.000	0.000	0.000
96	A	96	LEU	0	-0.018	-0.008	32.263	-0.002	-0.002	0.000	0.000	0.000	0.000
97	A	97	ASN	0	-0.020	-0.007	29.743	0.004	0.004	0.000	0.000	0.000	0.000
98	A	98	TRP	0	-0.011	-0.032	29.566	-0.007	-0.007	0.000	0.000	0.000	0.000
99	A	99	ARG	1	0.801	0.892	27.282	-0.205	-0.205	0.000	0.000	0.000	0.000
100	A	100	LEU	0	0.035	0.014	32.748	-0.006	-0.006	0.000	0.000	0.000	0.000
101	A	101	MET	0	-0.043	-0.014	34.419	-0.011	-0.011	0.000	0.000	0.000	0.000
102	A	102	ASP	-1	-0.808	-0.866	36.648	0.106	0.106	0.000	0.000	0.000	0.000
103	A	103	VAL	0	-0.027	-0.012	35.565	-0.006	-0.006	0.000	0.000	0.000	0.000
104	A	104	LEU	0	-0.012	-0.002	37.947	-0.005	-0.005	0.000	0.000	0.000	0.000
105	A	105	MLZ	1	0.858	0.920	40.846	-0.086	-0.086	0.000	0.000	0.000	0.000
106	A	106	MET	0	-0.007	-0.004	41.462	-0.005	-0.005	0.000	0.000	0.000	0.000
107	A	107	GLY	0	0.083	0.050	41.792	-0.002	-0.002	0.000	0.000	0.000	0.000
108	A	108	MLZ	1	0.804	0.888	40.765	-0.092	-0.092	0.000	0.000	0.000	0.000
109	A	109	MLY	1	0.864	0.931	42.043	-0.088	-0.088	0.000	0.000	0.000	0.000
110	A	110	SER	0	-0.021	-0.020	37.499	0.003	0.003	0.000	0.000	0.000	0.000
111	A	111	MLY	1	0.954	0.970	32.503	-0.136	-0.136	0.000	0.000	0.000	0.000
112	A	112	TYR	0	-0.033	-0.049	30.577	0.002	0.002	0.000	0.000	0.000	0.000
113	A	113	TYR	0	0.045	0.023	33.843	0.007	0.007	0.000	0.000	0.000	0.000
114	A	114	THR	0	-0.022	-0.010	33.613	0.007	0.007	0.000	0.000	0.000	0.000
115	A	115	TYR	0	-0.021	-0.009	25.842	0.007	0.007	0.000	0.000	0.000	0.000
116	A	116	PHE	0	0.036	0.009	29.103	0.017	0.017	0.000	0.000	0.000	0.000
117	A	117	ASP	-1	-0.775	-0.836	29.803	0.189	0.189	0.000	0.000	0.000	0.000
118	A	118	PHE	0	-0.018	-0.030	31.911	-0.004	-0.004	0.000	0.000	0.000	0.000
119	A	119	PHE	0	-0.032	-0.017	35.033	0.001	0.001	0.000	0.000	0.000	0.000
120	A	120	PRO	0	-0.009	-0.010	37.592	-0.005	-0.005	0.000	0.000	0.000	0.000
121	A	121	GLU	-1	-0.769	-0.862	40.279	0.105	0.105	0.000	0.000	0.000	0.000
122	A	122	ASP	-1	-0.754	-0.812	41.674	0.096	0.096	0.000	0.000	0.000	0.000
123	A	123	ASP	-1	-0.875	-0.937	43.101	0.087	0.087	0.000	0.000	0.000	0.000
124	A	124	LYS	1	0.774	0.905	44.879	-0.074	-0.074	0.000	0.000	0.000	0.000
125	A	125	ILE	0	-0.021	-0.010	38.677	0.001	0.001	0.000	0.000	0.000	0.000
126	A	126	ARG	1	0.784	0.844	41.142	-0.102	-0.102	0.000	0.000	0.000	0.000
127	A	127	LEU	0	0.008	-0.006	37.761	0.007	0.007	0.000	0.000	0.000	0.000
128	A	128	PRO	0	-0.007	0.011	38.570	-0.005	-0.005	0.000	0.000	0.000	0.000
129	A	129	ILE	0	0.016	-0.004	37.826	0.004	0.004	0.000	0.000	0.000	0.000
130	A	130	LEU	0	-0.040	0.002	40.281	-0.002	-0.002	0.000	0.000	0.000	0.000
131	A	131	GLY	0	0.011	-0.008	43.250	0.002	0.002	0.000	0.000	0.000	0.000
132	A	132	GLU	-1	-0.835	-0.904	44.294	0.051	0.051	0.000	0.000	0.000	0.000
133	A	133	ASP	-1	-0.738	-0.864	47.425	0.074	0.074	0.000	0.000	0.000	0.000
134	A	134	LEU	0	0.042	0.019	48.911	-0.003	-0.003	0.000	0.000	0.000	0.000
135	A	135	ASP	-1	-0.789	-0.871	50.483	0.053	0.053	0.000	0.000	0.000	0.000
136	A	136	THR	0	-0.040	0.001	51.724	-0.003	-0.003	0.000	0.000	0.000	0.000
137	A	137	VAL	0	-0.037	-0.018	47.909	-0.001	-0.001	0.000	0.000	0.000	0.000
138	A	138	ILE	0	0.006	0.003	51.130	-0.001	-0.001	0.000	0.000	0.000	0.000
139	A	139	SER	0	-0.038	-0.034	53.834	-0.002	-0.002	0.000	0.000	0.000	0.000
140	A	140	LYS	1	0.790	0.884	51.738	-0.052	-0.052	0.000	0.000	0.000	0.000
141	A	141	GLY	0	0.004	0.012	54.315	-0.001	-0.001	0.000	0.000	0.000	0.000
142	A	142	LEU	0	-0.066	-0.043	48.837	0.001	0.001	0.000	0.000	0.000	0.000
143	A	143	LEU	0	-0.030	-0.009	46.868	0.003	0.003	0.000	0.000	0.000	0.000
144	A	144	LYS	1	0.924	0.967	49.342	-0.055	-0.055	0.000	0.000	0.000	0.000
145	A	145	ILE	0	0.033	0.022	49.639	0.003	0.003	0.000	0.000	0.000	0.000
146	A	146	VAL	0	-0.032	-0.006	48.709	-0.003	-0.003	0.000	0.000	0.000	0.000
147	A	147	LYS	1	0.904	0.951	49.912	-0.048	-0.048	0.000	0.000	0.000	0.000
148	A	148	ASP	-1	-0.830	-0.916	47.180	0.062	0.062	0.000	0.000	0.000	0.000
149	A	149	GLY	0	-0.043	-0.017	49.048	-0.002	-0.002	0.000	0.000	0.000	0.000
150	A	150	ASP	-1	-0.939	-0.964	43.760	0.072	0.072	0.000	0.000	0.000	0.000
151	A	151	GLU	-1	-0.860	-0.926	46.200	0.077	0.077	0.000	0.000	0.000	0.000
152	A	152	TYR	0	-0.003	-0.013	48.210	-0.005	-0.005	0.000	0.000	0.000	0.000
153	A	153	PHE	0	0.029	0.012	42.576	0.004	0.004	0.000	0.000	0.000	0.000
154	A	154	LEU	0	0.009	0.014	46.105	-0.004	-0.004	0.000	0.000	0.000	0.000
155	A	155	GLU	-1	-0.854	-0.934	44.993	0.070	0.070	0.000	0.000	0.000	0.000
156	A	156	TYR	0	0.033	0.006	42.919	-0.002	-0.002	0.000	0.000	0.000	0.000
157	A	157	PHE	0	0.008	0.001	43.047	0.004	0.004	0.000	0.000	0.000	0.000
158	A	158	LYS	1	0.919	0.949	36.511	-0.090	-0.090	0.000	0.000	0.000	0.000
159	A	159	TRP	0	-0.029	0.012	35.717	0.006	0.006	0.000	0.000	0.000	0.000
160	A	160	LYS	1	0.844	0.921	40.324	-0.075	-0.075	0.000	0.000	0.000	0.000
161	A	161	LEU	0	0.009	0.016	39.669	0.007	0.007	0.000	0.000	0.000	0.000
162	A	162	PRO	0	0.030	0.024	41.017	-0.005	-0.005	0.000	0.000	0.000	0.000
163	A	163	LEU	0	-0.043	-0.010	43.980	0.001	0.001	0.000	0.000	0.000	0.000
164	A	164	THR	0	-0.001	-0.003	47.046	0.000	0.000	0.000	0.000	0.000	0.000
165	A	165	GLU	-1	-0.923	-0.952	48.361	0.054	0.054	0.000	0.000	0.000	0.000
166	A	166	VAL	0	-0.006	-0.012	51.657	0.002	0.002	0.000	0.000	0.000	0.000
167	A	167	GLY	0	0.056	0.035	54.271	-0.001	-0.001	0.000	0.000	0.000	0.000
168	A	168	ASN	0	-0.091	-0.047	57.631	0.000	0.000	0.000	0.000	0.000	0.000
169	A	169	ASP	-1	-0.772	-0.904	58.412	0.046	0.046	0.000	0.000	0.000	0.000
170	A	170	ILE	0	-0.014	0.004	53.857	0.002	0.002	0.000	0.000	0.000	0.000
171	A	171	TYR	0	-0.036	-0.047	53.965	0.003	0.003	0.000	0.000	0.000	0.000
172	A	172	ASP	-1	-0.859	-0.926	55.077	0.053	0.053	0.000	0.000	0.000	0.000
173	A	173	THR	0	0.008	-0.003	51.444	0.002	0.002	0.000	0.000	0.000	0.000
174	A	174	LEU	0	-0.006	-0.006	49.049	0.003	0.003	0.000	0.000	0.000	0.000
175	A	175	GLN	0	-0.004	-0.006	50.397	0.006	0.006	0.000	0.000	0.000	0.000
176	A	176	LYS	1	0.803	0.905	51.789	-0.051	-0.051	0.000	0.000	0.000	0.000
177	A	177	GLN	0	-0.033	0.006	46.637	0.004	0.004	0.000	0.000	0.000	0.000
178	A	178	ASN	0	-0.038	-0.033	43.733	-0.002	-0.002	0.000	0.000	0.000	0.000
179	A	179	TYR	0	-0.041	-0.041	42.572	0.004	0.004	0.000	0.000	0.000	0.000
180	A	180	THR	0	0.019	0.002	44.249	-0.006	-0.006	0.000	0.000	0.000	0.000
181	A	181	LEU	0	-0.007	0.007	43.151	0.004	0.004	0.000	0.000	0.000	0.000
182	A	182	MET	0	0.010	0.003	44.069	-0.003	-0.003	0.000	0.000	0.000	0.000
183	A	183	SER	0	-0.044	-0.045	43.763	0.004	0.004	0.000	0.000	0.000	0.000
184	A	184	TRP	0	0.016	-0.008	38.749	0.001	0.001	0.000	0.000	0.000	0.000
185	A	185	LYS	1	0.894	0.958	40.229	-0.069	-0.069	0.000	0.000	0.000	0.000
186	A	186	ASN	0	-0.055	-0.025	42.736	-0.001	-0.001	0.000	0.000	0.000	0.000
187	A	187	PRO	0	0.034	0.024	40.130	0.005	0.005	0.000	0.000	0.000	0.000
188	A	188	PRO	0	0.032	0.016	36.135	-0.004	-0.004	0.000	0.000	0.000	0.000
189	A	189	SER	0	-0.022	-0.022	38.663	-0.004	-0.004	0.000	0.000	0.000	0.000
190	A	190	TYR	0	-0.036	-0.035	33.092	-0.002	-0.002	0.000	0.000	0.000	0.000
191	A	191	ARG	1	0.819	0.918	25.541	-0.249	-0.249	0.000	0.000	0.000	0.000
192	A	192	ARG	1	0.817	0.902	30.994	-0.127	-0.127	0.000	0.000	0.000	0.000
193	A	193	PHE	0	-0.005	0.010	22.571	0.009	0.009	0.000	0.000	0.000	0.000
194	A	194	PHE	0	0.054	0.004	23.850	-0.014	-0.014	0.000	0.000	0.000	0.000
195	A	195	ASP	-1	-0.776	-0.878	29.282	0.127	0.127	0.000	0.000	0.000	0.000
196	A	196	VAL	0	-0.012	-0.006	28.784	-0.012	-0.012	0.000	0.000	0.000	0.000
197	A	197	ASN	0	-0.005	-0.017	31.732	0.012	0.012	0.000	0.000	0.000	0.000
198	A	198	THR	0	-0.005	0.004	32.467	0.001	0.001	0.000	0.000	0.000	0.000
199	A	199	LEU	0	-0.012	0.009	26.099	0.004	0.004	0.000	0.000	0.000	0.000
200	A	200	ILE	0	-0.001	0.007	29.323	-0.003	-0.003	0.000	0.000	0.000	0.000
201	A	201	GLY	0	0.027	0.013	27.102	0.017	0.017	0.000	0.000	0.000	0.000
202	A	202	VAL	0	-0.026	-0.022	24.937	-0.020	-0.020	0.000	0.000	0.000	0.000
203	A	203	ASN	0	-0.034	-0.039	26.126	0.015	0.015	0.000	0.000	0.000	0.000
204	A	204	VAL	0	0.004	-0.008	21.068	-0.004	-0.004	0.000	0.000	0.000	0.000
205	A	205	GLU	-1	-0.800	-0.909	23.515	0.257	0.257	0.000	0.000	0.000	0.000
206	A	206	MLY	1	0.833	0.932	25.151	-0.193	-0.193	0.000	0.000	0.000	0.000
207	A	207	ASP	-1	-0.809	-0.902	24.994	0.230	0.230	0.000	0.000	0.000	0.000
208	A	208	HIS	0	-0.020	-0.024	25.144	0.016	0.016	0.000	0.000	0.000	0.000
209	A	209	VAL	0	-0.002	0.014	25.711	0.003	0.003	0.000	0.000	0.000	0.000
210	A	210	PHE	0	0.023	0.043	17.460	0.012	0.012	0.000	0.000	0.000	0.000
211	A	211	GLN	0	0.039	0.006	21.031	0.041	0.041	0.000	0.000	0.000	0.000
212	A	212	GLU	-1	-0.815	-0.885	22.682	0.188	0.188	0.000	0.000	0.000	0.000
213	A	213	SER	0	-0.044	-0.037	22.585	0.015	0.015	0.000	0.000	0.000	0.000
214	A	214	HIS	0	0.042	0.025	16.806	0.087	0.087	0.000	0.000	0.000	0.000
215	A	215	SER	0	-0.065	-0.042	18.591	0.020	0.020	0.000	0.000	0.000	0.000
216	A	216	MLY	1	0.808	0.928	20.020	-0.248	-0.248	0.000	0.000	0.000	0.000
217	A	217	ILE	0	0.004	-0.006	14.665	-0.001	-0.001	0.000	0.000	0.000	0.000
218	A	218	LEU	0	0.019	0.011	13.454	0.095	0.095	0.000	0.000	0.000	0.000
219	A	219	ASP	-1	-0.864	-0.902	13.783	0.233	0.233	0.000	0.000	0.000	0.000
220	A	220	LEU	0	-0.014	-0.010	13.745	-0.049	-0.049	0.000	0.000	0.000	0.000
221	A	221	ASP	-1	-0.861	-0.940	9.485	0.414	0.414	0.000	0.000	0.000	0.000
222	A	222	VAL	0	-0.007	0.002	8.479	0.029	0.029	0.000	0.000	0.000	0.000
223	A	223	ASP	-1	-0.794	-0.879	3.183	0.984	1.454	0.661	-0.310	-0.821	-0.002
224	A	224	GLY	0	0.002	-0.016	4.077	0.212	0.863	0.064	-0.292	-0.423	-0.002
225	A	225	TYR	0	-0.034	-0.017	5.957	-0.678	-0.667	-0.001	-0.004	-0.006	0.000
226	A	226	ARG	1	0.737	0.833	7.969	-0.318	-0.318	0.000	0.000	0.000	0.000
227	A	227	ILE	0	-0.025	-0.013	10.057	-0.221	-0.221	0.000	0.000	0.000	0.000
228	A	228	ASP	-1	-0.787	-0.908	13.411	0.439	0.439	0.000	0.000	0.000	0.000
229	A	229	HIS	0	-0.006	-0.007	16.389	0.003	0.003	0.000	0.000	0.000	0.000
230	A	230	ILE	0	0.050	0.035	15.923	-0.032	-0.032	0.000	0.000	0.000	0.000
231	A	231	ASP	-1	-0.743	-0.857	18.229	0.358	0.358	0.000	0.000	0.000	0.000
232	A	232	GLY	0	-0.011	0.011	21.463	-0.042	-0.042	0.000	0.000	0.000	0.000
233	A	233	LEU	0	0.017	0.011	19.372	-0.030	-0.030	0.000	0.000	0.000	0.000
234	A	234	TYR	0	-0.073	-0.058	23.201	-0.004	-0.004	0.000	0.000	0.000	0.000
235	A	235	ASP	-1	-0.838	-0.927	23.580	0.280	0.280	0.000	0.000	0.000	0.000
236	A	236	PRO	0	-0.021	-0.010	19.152	0.023	0.023	0.000	0.000	0.000	0.000
237	A	237	GLU	-1	-0.820	-0.922	18.833	0.383	0.383	0.000	0.000	0.000	0.000
238	A	238	LYS	1	0.772	0.869	19.189	-0.252	-0.252	0.000	0.000	0.000	0.000
239	A	239	TYR	0	0.011	-0.012	15.619	0.045	0.045	0.000	0.000	0.000	0.000
240	A	240	ILE	0	-0.006	-0.009	13.317	0.049	0.049	0.000	0.000	0.000	0.000
241	A	241	ASN	0	0.005	-0.004	14.786	0.044	0.044	0.000	0.000	0.000	0.000
242	A	242	ASP	-1	-0.827	-0.887	16.779	0.305	0.305	0.000	0.000	0.000	0.000
243	A	243	LEU	0	0.006	0.016	13.080	-0.011	-0.011	0.000	0.000	0.000	0.000
244	A	244	ARG	1	0.834	0.906	7.803	-1.063	-1.063	0.000	0.000	0.000	0.000
245	A	245	SER	0	-0.064	-0.033	13.246	-0.081	-0.081	0.000	0.000	0.000	0.000
246	A	246	ILE	0	0.008	0.015	14.422	-0.056	-0.056	0.000	0.000	0.000	0.000
247	A	247	ILE	0	-0.003	-0.013	9.421	-0.062	-0.062	0.000	0.000	0.000	0.000
248	A	248	LYS	1	0.797	0.890	9.229	-0.233	-0.233	0.000	0.000	0.000	0.000
249	A	249	ASN	0	-0.004	-0.010	6.836	0.232	0.232	0.000	0.000	0.000	0.000
250	A	250	MLY	1	0.859	0.960	4.411	-1.236	-1.105	-0.001	-0.008	-0.122	0.000
251	A	251	ILE	0	-0.010	-0.007	2.337	-1.520	-1.321	4.386	-0.943	-3.641	-0.005
252	A	252	ILE	0	0.007	0.009	5.347	-0.251	-0.169	-0.001	-0.013	-0.067	0.000
253	A	253	ILE	0	-0.022	0.026	5.851	-0.178	-0.178	0.000	0.000	0.000	0.000
254	A	254	VAL	0	0.013	-0.006	8.799	-0.239	-0.239	0.000	0.000	0.000	0.000
255	A	255	GLU	-1	-0.799	-0.857	12.370	0.577	0.577	0.000	0.000	0.000	0.000
256	A	256	LYS	1	0.774	0.881	14.437	-0.450	-0.450	0.000	0.000	0.000	0.000
257	A	257	ILE	0	0.008	0.019	15.576	0.017	0.017	0.000	0.000	0.000	0.000
258	A	258	LEU	0	-0.055	-0.010	15.302	0.006	0.006	0.000	0.000	0.000	0.000
259	A	259	GLY	0	0.079	0.026	19.249	-0.025	-0.025	0.000	0.000	0.000	0.000
260	A	260	PHE	0	0.012	-0.012	21.366	0.012	0.012	0.000	0.000	0.000	0.000
261	A	261	GLN	0	-0.058	-0.022	22.236	-0.013	-0.013	0.000	0.000	0.000	0.000
262	A	262	GLU	-1	-0.853	-0.906	20.900	0.282	0.282	0.000	0.000	0.000	0.000
263	A	263	GLU	-1	-0.883	-0.935	18.387	0.229	0.229	0.000	0.000	0.000	0.000
264	A	264	LEU	0	0.016	0.001	13.165	-0.015	-0.015	0.000	0.000	0.000	0.000
265	A	265	LYS	1	0.827	0.895	17.122	-0.279	-0.279	0.000	0.000	0.000	0.000
266	A	266	LEU	0	0.036	0.030	16.016	-0.018	-0.018	0.000	0.000	0.000	0.000
267	A	267	ASN	0	-0.027	-0.016	15.273	0.066	0.066	0.000	0.000	0.000	0.000
268	A	268	SER	0	-0.029	-0.047	10.513	-0.015	-0.015	0.000	0.000	0.000	0.000
269	A	269	ASP	-1	-0.834	-0.903	7.001	1.675	1.675	0.000	0.000	0.000	0.000
270	A	270	GLY	0	-0.027	-0.035	8.248	-0.072	-0.072	0.000	0.000	0.000	0.000
271	A	271	THR	0	0.018	0.007	9.229	0.017	0.017	0.000	0.000	0.000	0.000
272	A	272	THR	0	0.010	-0.032	8.452	0.217	0.217	0.000	0.000	0.000	0.000
273	A	273	GLY	0	0.019	0.020	10.154	-0.164	-0.164	0.000	0.000	0.000	0.000
274	A	274	TYR	0	0.017	0.001	10.962	-0.160	-0.160	0.000	0.000	0.000	0.000
275	A	275	ASP	-1	-0.771	-0.859	12.877	0.337	0.337	0.000	0.000	0.000	0.000
276	A	276	PHE	0	0.024	0.001	12.143	-0.074	-0.074	0.000	0.000	0.000	0.000
277	A	277	LEU	0	-0.033	0.027	14.104	-0.058	-0.058	0.000	0.000	0.000	0.000
278	A	278	ASN	0	-0.026	-0.035	15.812	-0.055	-0.055	0.000	0.000	0.000	0.000
279	A	279	TYR	0	-0.024	-0.028	17.311	-0.027	-0.027	0.000	0.000	0.000	0.000
280	A	280	SER	0	-0.060	-0.042	16.330	-0.028	-0.028	0.000	0.000	0.000	0.000
281	A	281	ASN	0	-0.013	-0.022	18.528	-0.027	-0.027	0.000	0.000	0.000	0.000
282	A	282	LEU	0	-0.002	0.006	20.987	-0.007	-0.007	0.000	0.000	0.000	0.000
283	A	283	LEU	0	-0.045	-0.018	20.142	-0.004	-0.004	0.000	0.000	0.000	0.000
284	A	284	PHE	0	-0.034	-0.011	20.403	-0.011	-0.011	0.000	0.000	0.000	0.000
285	A	285	ASN	0	0.032	0.030	25.800	-0.007	-0.007	0.000	0.000	0.000	0.000
286	A	286	PHE	0	-0.017	-0.021	28.885	0.000	0.000	0.000	0.000	0.000	0.000
287	A	287	ASN	0	0.016	0.012	32.499	0.004	0.004	0.000	0.000	0.000	0.000
288	A	288	GLN	0	-0.033	-0.008	33.759	0.002	0.002	0.000	0.000	0.000	0.000
289	A	289	GLU	-1	-0.800	-0.922	35.531	0.003	0.003	0.000	0.000	0.000	0.000
290	A	290	ILE	0	-0.003	0.022	38.981	0.002	0.002	0.000	0.000	0.000	0.000
291	A	291	MET	0	0.002	0.002	34.421	0.001	0.001	0.000	0.000	0.000	0.000
292	A	292	ASP	-1	-0.796	-0.881	36.918	0.027	0.027	0.000	0.000	0.000	0.000
293	A	293	SER	0	-0.032	-0.026	38.959	0.002	0.002	0.000	0.000	0.000	0.000
294	A	294	ILE	0	-0.026	-0.006	39.692	0.000	0.000	0.000	0.000	0.000	0.000
295	A	295	TYR	0	-0.028	-0.021	37.790	0.002	0.002	0.000	0.000	0.000	0.000
296	A	296	GLU	-1	-0.823	-0.928	40.215	0.028	0.028	0.000	0.000	0.000	0.000
297	A	297	ASN	0	-0.076	-0.035	42.662	0.002	0.002	0.000	0.000	0.000	0.000
298	A	298	PHE	0	0.004	0.025	42.574	0.000	0.000	0.000	0.000	0.000	0.000
299	A	299	THR	0	0.002	-0.017	40.853	0.000	0.000	0.000	0.000	0.000	0.000
300	A	300	ALA	0	-0.044	-0.009	44.079	0.001	0.001	0.000	0.000	0.000	0.000
301	A	301	GLU	-1	-0.986	-0.981	43.676	0.038	0.038	0.000	0.000	0.000	0.000
302	A	302	LYS	1	0.842	0.921	42.678	-0.023	-0.023	0.000	0.000	0.000	0.000
303	A	303	ILE	0	-0.017	-0.010	37.088	0.002	0.002	0.000	0.000	0.000	0.000
304	A	304	SER	0	0.029	0.014	39.349	-0.001	-0.001	0.000	0.000	0.000	0.000
305	A	305	ILE	0	0.054	0.035	32.566	0.004	0.004	0.000	0.000	0.000	0.000
306	A	306	SER	0	0.048	0.019	34.688	0.005	0.005	0.000	0.000	0.000	0.000
307	A	307	GLU	-1	-0.789	-0.906	35.717	0.071	0.071	0.000	0.000	0.000	0.000
308	A	308	SER	0	-0.086	-0.029	36.618	-0.001	-0.001	0.000	0.000	0.000	0.000
309	A	309	ILE	0	0.038	0.018	30.735	0.002	0.002	0.000	0.000	0.000	0.000
310	A	310	MLZ	1	0.915	0.960	34.424	-0.068	-0.068	0.000	0.000	0.000	0.000
311	A	311	LYS	1	0.897	0.928	36.333	-0.062	-0.062	0.000	0.000	0.000	0.000
312	A	312	ILE	0	-0.010	0.012	34.371	-0.001	-0.001	0.000	0.000	0.000	0.000
313	A	313	LYS	1	0.847	0.915	30.730	-0.121	-0.121	0.000	0.000	0.000	0.000
314	A	314	ALA	0	0.024	0.021	34.936	0.003	0.003	0.000	0.000	0.000	0.000
315	A	315	GLN	0	-0.068	-0.039	38.539	-0.002	-0.002	0.000	0.000	0.000	0.000
316	A	316	ILE	0	0.008	0.004	32.847	0.000	0.000	0.000	0.000	0.000	0.000
317	A	317	ILE	0	-0.012	0.003	35.419	0.004	0.004	0.000	0.000	0.000	0.000
318	A	318	ASP	-1	-0.809	-0.901	37.402	0.083	0.083	0.000	0.000	0.000	0.000
319	A	319	GLU	-1	-0.882	-0.927	38.941	0.079	0.079	0.000	0.000	0.000	0.000
320	A	320	LEU	0	-0.099	-0.044	33.646	-0.001	-0.001	0.000	0.000	0.000	0.000
321	A	321	PHE	0	-0.017	-0.002	31.529	0.005	0.005	0.000	0.000	0.000	0.000
322	A	322	SER	0	0.028	0.024	36.912	0.000	0.000	0.000	0.000	0.000	0.000
323	A	323	TYR	0	-0.005	-0.005	39.720	-0.004	-0.004	0.000	0.000	0.000	0.000
324	A	324	GLU	-1	-0.776	-0.889	34.997	0.129	0.129	0.000	0.000	0.000	0.000
325	A	325	VAL	0	0.028	0.013	36.107	0.002	0.002	0.000	0.000	0.000	0.000
326	A	326	MLZ	1	0.878	0.942	38.410	-0.086	-0.086	0.000	0.000	0.000	0.000
327	A	327	ARG	1	0.768	0.870	37.785	-0.121	-0.121	0.000	0.000	0.000	0.000
328	A	328	LEU	0	0.000	-0.001	34.313	-0.002	-0.002	0.000	0.000	0.000	0.000
329	A	329	ALA	0	0.004	0.007	38.909	-0.001	-0.001	0.000	0.000	0.000	0.000
330	A	330	SER	0	-0.017	-0.003	41.689	-0.004	-0.004	0.000	0.000	0.000	0.000
331	A	331	GLN	0	-0.002	-0.015	37.934	0.000	0.000	0.000	0.000	0.000	0.000
332	A	332	LEU	0	-0.002	-0.002	37.570	0.000	0.000	0.000	0.000	0.000	0.000
333	A	333	GLY	0	-0.017	0.019	41.430	-0.003	-0.003	0.000	0.000	0.000	0.000
334	A	334	ILE	0	-0.036	-0.024	40.748	-0.004	-0.004	0.000	0.000	0.000	0.000
335	A	335	SER	0	0.012	0.000	45.144	0.001	0.001	0.000	0.000	0.000	0.000
336	A	336	TYR	0	0.005	-0.040	40.850	0.006	0.006	0.000	0.000	0.000	0.000
337	A	337	ASP	-1	-0.824	-0.902	42.129	0.077	0.077	0.000	0.000	0.000	0.000
338	A	338	ILE	0	0.013	0.017	41.909	0.002	0.002	0.000	0.000	0.000	0.000
339	A	339	LEU	0	0.027	0.015	37.478	0.004	0.004	0.000	0.000	0.000	0.000
340	A	340	ARG	1	0.744	0.852	37.851	-0.073	-0.073	0.000	0.000	0.000	0.000
341	A	341	ASP	-1	-0.811	-0.888	37.977	0.084	0.084	0.000	0.000	0.000	0.000
342	A	342	TYR	0	0.010	0.003	33.097	0.000	0.000	0.000	0.000	0.000	0.000
343	A	343	LEU	0	-0.020	-0.019	32.768	0.006	0.006	0.000	0.000	0.000	0.000
344	A	344	SER	0	-0.033	-0.039	33.418	0.005	0.005	0.000	0.000	0.000	0.000
345	A	345	CYS	0	-0.133	-0.059	34.966	-0.007	-0.007	0.000	0.000	0.000	0.000
346	A	346	ILE	0	0.012	0.003	30.118	0.001	0.001	0.000	0.000	0.000	0.000
347	A	347	ASP	-1	-0.813	-0.894	29.076	0.121	0.121	0.000	0.000	0.000	0.000
348	A	348	VAL	0	-0.018	0.003	24.535	0.002	0.002	0.000	0.000	0.000	0.000
349	A	349	TYR	0	-0.057	-0.063	22.256	-0.007	-0.007	0.000	0.000	0.000	0.000
350	A	350	ARG	1	0.793	0.882	22.756	-0.300	-0.300	0.000	0.000	0.000	0.000
351	A	351	THR	0	-0.020	-0.001	25.307	0.005	0.005	0.000	0.000	0.000	0.000
352	A	352	TYR	0	-0.005	-0.043	20.699	0.013	0.013	0.000	0.000	0.000	0.000
353	A	353	ALA	0	0.032	0.012	25.858	-0.020	-0.020	0.000	0.000	0.000	0.000
354	A	354	ASN	0	-0.031	-0.026	27.865	-0.006	-0.006	0.000	0.000	0.000	0.000
355	A	355	GLN	0	-0.018	0.005	27.278	-0.003	-0.003	0.000	0.000	0.000	0.000
356	A	356	ILE	0	-0.004	0.009	31.157	0.004	0.004	0.000	0.000	0.000	0.000
357	A	357	VAL	0	0.016	0.015	30.815	-0.003	-0.003	0.000	0.000	0.000	0.000
358	A	358	LYS	1	0.870	0.910	33.453	-0.101	-0.101	0.000	0.000	0.000	0.000
359	A	359	GLU	-1	-0.878	-0.950	33.955	0.102	0.102	0.000	0.000	0.000	0.000
360	A	361	ASP	-1	-0.773	-0.877	37.204	0.092	0.092	0.000	0.000	0.000	0.000
361	A	362	LYS	1	0.755	0.865	39.453	-0.085	-0.085	0.000	0.000	0.000	0.000
362	A	363	THR	0	-0.057	-0.024	40.000	-0.003	-0.003	0.000	0.000	0.000	0.000
363	A	364	ASN	0	0.037	0.018	41.362	-0.001	-0.001	0.000	0.000	0.000	0.000
364	A	365	GLU	-1	-0.804	-0.893	42.650	0.079	0.079	0.000	0.000	0.000	0.000
365	A	366	ILE	0	0.025	0.008	37.228	0.001	0.001	0.000	0.000	0.000	0.000
366	A	367	GLU	-1	-0.766	-0.867	37.711	0.100	0.100	0.000	0.000	0.000	0.000
367	A	368	GLU	-1	-0.913	-0.927	39.558	0.074	0.074	0.000	0.000	0.000	0.000
368	A	369	ALA	0	0.009	0.012	41.236	-0.001	-0.001	0.000	0.000	0.000	0.000
369	A	370	THR	0	0.000	-0.015	35.215	0.004	0.004	0.000	0.000	0.000	0.000
370	A	371	LYS	1	0.799	0.890	38.336	-0.090	-0.090	0.000	0.000	0.000	0.000
371	A	372	ARG	1	0.778	0.879	40.177	-0.081	-0.081	0.000	0.000	0.000	0.000
372	A	373	ASN	0	-0.030	-0.011	40.286	-0.001	-0.001	0.000	0.000	0.000	0.000
373	A	374	PRO	0	0.031	0.010	35.207	0.005	0.005	0.000	0.000	0.000	0.000
374	A	375	GLU	-1	-0.809	-0.891	33.485	0.170	0.170	0.000	0.000	0.000	0.000
375	A	376	ALA	0	-0.007	0.004	34.298	0.008	0.008	0.000	0.000	0.000	0.000
376	A	377	TYR	0	0.010	-0.011	31.071	0.003	0.003	0.000	0.000	0.000	0.000
377	A	378	THR	0	-0.005	0.000	29.378	0.007	0.007	0.000	0.000	0.000	0.000
378	A	379	LYS	1	0.839	0.911	29.713	-0.179	-0.179	0.000	0.000	0.000	0.000
379	A	380	LEU	0	-0.002	0.005	30.822	0.008	0.008	0.000	0.000	0.000	0.000
380	A	381	GLN	0	-0.002	-0.013	27.171	0.003	0.003	0.000	0.000	0.000	0.000
381	A	382	GLN	0	-0.025	-0.012	26.287	-0.002	-0.002	0.000	0.000	0.000	0.000
382	A	383	TYR	0	-0.015	-0.024	27.551	0.005	0.005	0.000	0.000	0.000	0.000
383	A	384	MET	0	-0.035	0.013	27.891	-0.003	-0.003	0.000	0.000	0.000	0.000
384	A	385	PRO	0	0.038	0.027	24.191	-0.009	-0.009	0.000	0.000	0.000	0.000
385	A	386	ALA	0	-0.038	-0.016	26.158	-0.004	-0.004	0.000	0.000	0.000	0.000
386	A	387	VAL	0	-0.005	-0.003	28.518	-0.012	-0.012	0.000	0.000	0.000	0.000
387	A	388	TYR	0	0.016	0.010	25.351	-0.010	-0.010	0.000	0.000	0.000	0.000
388	A	389	ALA	0	0.038	0.020	24.811	-0.011	-0.011	0.000	0.000	0.000	0.000
389	A	390	MLY	1	0.804	0.883	26.535	-0.154	-0.154	0.000	0.000	0.000	0.000
390	A	391	ALA	0	-0.006	0.015	29.865	-0.012	-0.012	0.000	0.000	0.000	0.000
391	A	392	TYR	0	-0.020	-0.047	25.118	-0.019	-0.019	0.000	0.000	0.000	0.000
392	A	393	GLU	-1	-0.804	-0.898	22.720	0.203	0.203	0.000	0.000	0.000	0.000
393	A	394	ASP	-1	-0.806	-0.888	26.828	0.143	0.143	0.000	0.000	0.000	0.000
394	A	395	THR	0	-0.021	-0.016	29.493	-0.008	-0.008	0.000	0.000	0.000	0.000
395	A	396	PHE	0	0.014	0.007	30.682	-0.009	-0.009	0.000	0.000	0.000	0.000
396	A	397	LEU	0	-0.005	0.021	25.278	-0.010	-0.010	0.000	0.000	0.000	0.000
397	A	398	PHE	0	-0.046	-0.012	28.922	-0.009	-0.009	0.000	0.000	0.000	0.000
398	A	399	ARG	1	0.836	0.929	32.788	-0.075	-0.075	0.000	0.000	0.000	0.000
399	A	400	TYR	0	0.065	0.045	32.622	-0.006	-0.006	0.000	0.000	0.000	0.000
400	A	401	ASN	0	0.018	-0.014	32.888	0.005	0.005	0.000	0.000	0.000	0.000
401	A	402	ARG	1	0.887	0.942	31.719	-0.039	-0.039	0.000	0.000	0.000	0.000
402	A	403	LEU	0	-0.024	0.001	29.815	0.003	0.003	0.000	0.000	0.000	0.000
403	A	404	ILE	0	0.025	0.010	29.694	0.003	0.003	0.000	0.000	0.000	0.000
404	A	405	SER	0	-0.013	0.001	25.701	0.007	0.007	0.000	0.000	0.000	0.000
405	A	406	ILE	0	-0.007	0.007	24.621	0.002	0.002	0.000	0.000	0.000	0.000
406	A	407	ASN	0	-0.065	-0.054	25.732	0.009	0.009	0.000	0.000	0.000	0.000
407	A	408	GLU	-1	-0.728	-0.843	20.392	0.097	0.097	0.000	0.000	0.000	0.000
408	A	409	VAL	0	0.021	0.006	18.900	0.002	0.002	0.000	0.000	0.000	0.000
409	A	410	GLY	0	0.049	0.016	19.298	0.006	0.006	0.000	0.000	0.000	0.000
410	A	411	SER	0	-0.016	-0.006	20.372	-0.012	-0.012	0.000	0.000	0.000	0.000
411	A	412	ASP	-1	-0.807	-0.873	23.030	0.114	0.114	0.000	0.000	0.000	0.000
412	A	413	LEU	0	0.019	0.004	25.991	-0.010	-0.010	0.000	0.000	0.000	0.000
413	A	414	ARG	1	0.717	0.829	28.160	-0.112	-0.112	0.000	0.000	0.000	0.000
414	A	415	TYR	0	-0.039	-0.005	26.643	-0.008	-0.008	0.000	0.000	0.000	0.000
415	A	416	TYR	0	-0.027	-0.034	28.752	0.002	0.002	0.000	0.000	0.000	0.000
416	A	417	LYS	1	0.871	0.916	26.803	0.010	0.010	0.000	0.000	0.000	0.000
417	A	418	ILE	0	-0.030	-0.003	22.432	0.009	0.009	0.000	0.000	0.000	0.000
418	A	419	SER	0	-0.022	-0.036	25.902	-0.007	-0.007	0.000	0.000	0.000	0.000
419	A	420	PRO	0	0.076	0.007	23.578	0.004	0.004	0.000	0.000	0.000	0.000
420	A	421	ASP	-1	-0.825	-0.877	23.094	-0.025	-0.025	0.000	0.000	0.000	0.000
421	A	422	GLN	0	0.024	0.003	23.453	0.000	0.000	0.000	0.000	0.000	0.000
422	A	423	PHE	0	0.027	0.018	15.786	0.015	0.015	0.000	0.000	0.000	0.000
423	A	424	HIS	0	0.021	0.022	18.723	-0.010	-0.010	0.000	0.000	0.000	0.000
424	A	425	VAL	0	-0.013	-0.003	19.492	-0.001	-0.001	0.000	0.000	0.000	0.000
425	A	426	PHE	0	-0.029	-0.004	14.468	0.013	0.013	0.000	0.000	0.000	0.000
426	A	427	ASN	0	0.023	-0.004	14.265	-0.002	-0.002	0.000	0.000	0.000	0.000
427	A	428	GLN	0	-0.019	-0.004	14.898	-0.011	-0.011	0.000	0.000	0.000	0.000
428	A	429	LYS	1	0.961	0.978	16.469	-0.154	-0.154	0.000	0.000	0.000	0.000
429	A	430	ARG	1	0.790	0.866	9.666	-0.198	-0.198	0.000	0.000	0.000	0.000
430	A	431	ARG	1	0.873	0.946	11.076	0.135	0.135	0.000	0.000	0.000	0.000
431	A	432	GLY	0	-0.039	-0.017	10.436	0.073	0.073	0.000	0.000	0.000	0.000
432	A	433	LYS	1	0.873	0.939	8.584	-0.262	-0.262	0.000	0.000	0.000	0.000
433	A	434	ILE	0	0.000	0.003	2.547	-1.374	-0.349	0.696	-0.578	-1.143	-0.002
434	A	435	THR	0	0.042	0.034	5.390	0.768	0.874	-0.001	-0.001	-0.103	0.000
435	A	436	LEU	0	0.005	0.015	4.212	-0.520	-0.392	-0.001	-0.016	-0.112	0.000
436	A	437	ASN	0	-0.056	-0.036	6.852	0.158	0.158	0.000	0.000	0.000	0.000
437	A	438	ALA	0	0.053	0.026	9.569	-0.138	-0.138	0.000	0.000	0.000	0.000
438	A	439	THR	0	-0.001	-0.037	11.449	-0.019	-0.019	0.000	0.000	0.000	0.000
439	A	440	SER	0	0.013	-0.027	14.462	0.023	0.023	0.000	0.000	0.000	0.000
440	A	441	THR	0	0.006	0.000	13.469	-0.023	-0.023	0.000	0.000	0.000	0.000
441	A	442	HIS	0	0.019	0.019	14.605	-0.054	-0.054	0.000	0.000	0.000	0.000
442	A	443	ASP	-1	-0.848	-0.927	17.789	0.254	0.254	0.000	0.000	0.000	0.000
443	A	444	THR	0	-0.099	-0.021	17.452	-0.013	-0.013	0.000	0.000	0.000	0.000
444	A	445	LYS	1	0.884	0.933	20.137	-0.148	-0.148	0.000	0.000	0.000	0.000
445	A	446	PHE	0	0.012	0.015	22.655	-0.011	-0.011	0.000	0.000	0.000	0.000
446	A	447	SER	0	0.008	-0.013	20.302	0.010	0.010	0.000	0.000	0.000	0.000
447	A	448	GLU	-1	-0.746	-0.840	16.460	-0.154	-0.154	0.000	0.000	0.000	0.000
448	A	449	ASP	-1	-0.742	-0.847	20.115	-0.115	-0.115	0.000	0.000	0.000	0.000
449	A	450	VAL	0	-0.031	0.007	23.035	0.002	0.002	0.000	0.000	0.000	0.000
450	A	451	ARG	1	0.777	0.880	18.557	-0.022	-0.022	0.000	0.000	0.000	0.000
451	A	452	MET	0	-0.008	0.002	21.334	-0.002	-0.002	0.000	0.000	0.000	0.000
452	A	453	LYS	1	0.836	0.916	24.615	0.033	0.033	0.000	0.000	0.000	0.000
453	A	454	ILE	0	-0.007	-0.001	27.815	0.002	0.002	0.000	0.000	0.000	0.000
454	A	455	SER	0	0.010	-0.005	26.617	0.000	0.000	0.000	0.000	0.000	0.000
455	A	456	VAL	0	-0.021	0.001	28.748	0.001	0.001	0.000	0.000	0.000	0.000
456	A	457	LEU	0	-0.001	-0.002	31.286	0.000	0.000	0.000	0.000	0.000	0.000
457	A	458	SER	0	-0.029	-0.019	31.291	0.001	0.001	0.000	0.000	0.000	0.000
458	A	459	GLU	-1	-0.744	-0.838	30.306	-0.050	-0.050	0.000	0.000	0.000	0.000
459	A	460	PHE	0	-0.024	-0.006	34.562	-0.003	-0.003	0.000	0.000	0.000	0.000
460	A	461	PRO	0	0.049	0.030	37.275	0.002	0.002	0.000	0.000	0.000	0.000
461	A	462	GLU	-1	-0.846	-0.940	39.077	-0.008	-0.008	0.000	0.000	0.000	0.000
462	A	463	GLU	-1	-0.871	-0.920	40.655	-0.022	-0.022	0.000	0.000	0.000	0.000
463	A	464	TRP	0	0.004	-0.020	37.134	0.000	0.000	0.000	0.000	0.000	0.000
464	A	465	LYS	1	0.840	0.916	40.054	0.002	0.002	0.000	0.000	0.000	0.000
465	A	466	ASN	0	0.019	-0.001	42.834	0.003	0.003	0.000	0.000	0.000	0.000
466	A	467	MLZ	1	0.805	0.885	41.854	0.012	0.012	0.000	0.000	0.000	0.000
467	A	468	VAL	0	-0.017	0.008	40.345	0.001	0.001	0.000	0.000	0.000	0.000
468	A	469	GLU	-1	-0.812	-0.900	43.244	0.004	0.004	0.000	0.000	0.000	0.000
469	A	470	GLU	-1	-0.791	-0.834	46.585	-0.008	-0.008	0.000	0.000	0.000	0.000
470	A	471	TRP	0	-0.056	-0.050	39.150	0.000	0.000	0.000	0.000	0.000	0.000
471	A	472	HIS	0	-0.026	-0.031	46.145	0.001	0.001	0.000	0.000	0.000	0.000
472	A	473	SER	0	-0.047	-0.024	47.525	0.001	0.001	0.000	0.000	0.000	0.000
473	A	474	ILE	0	-0.099	-0.039	48.243	0.000	0.000	0.000	0.000	0.000	0.000
474	A	475	ILE	0	-0.057	-0.024	45.645	0.000	0.000	0.000	0.000	0.000	0.000
475	A	476	ASN	0	0.051	0.037	48.203	0.000	0.000	0.000	0.000	0.000	0.000
476	A	477	PRO	0	-0.024	-0.007	45.417	0.001	0.001	0.000	0.000	0.000	0.000
477	A	478	LYS	1	0.831	0.900	47.931	-0.018	-0.018	0.000	0.000	0.000	0.000
478	A	479	VAL	0	0.001	0.002	43.300	0.002	0.002	0.000	0.000	0.000	0.000
479	A	480	SER	0	-0.001	-0.024	42.130	-0.002	-0.002	0.000	0.000	0.000	0.000
480	A	481	ARG	1	0.958	0.956	43.236	-0.023	-0.023	0.000	0.000	0.000	0.000
481	A	482	ASN	0	0.016	0.023	38.072	-0.003	-0.003	0.000	0.000	0.000	0.000
482	A	483	ASP	-1	-0.790	-0.860	38.584	0.042	0.042	0.000	0.000	0.000	0.000
483	A	484	GLU	-1	-0.820	-0.883	38.814	0.014	0.014	0.000	0.000	0.000	0.000
484	A	485	TYR	0	0.032	0.020	36.618	-0.004	-0.004	0.000	0.000	0.000	0.000
485	A	486	ARG	1	0.866	0.948	30.061	-0.059	-0.059	0.000	0.000	0.000	0.000
486	A	487	TYR	0	0.004	-0.032	34.850	-0.002	-0.002	0.000	0.000	0.000	0.000
487	A	488	TYR	0	-0.006	-0.032	36.096	-0.004	-0.004	0.000	0.000	0.000	0.000
488	A	489	GLN	0	-0.030	-0.016	32.572	-0.005	-0.005	0.000	0.000	0.000	0.000
489	A	490	VAL	0	0.012	0.009	31.133	-0.004	-0.004	0.000	0.000	0.000	0.000
490	A	491	LEU	0	-0.011	0.016	32.032	-0.005	-0.005	0.000	0.000	0.000	0.000
491	A	492	VAL	0	0.007	-0.004	33.259	-0.005	-0.005	0.000	0.000	0.000	0.000
492	A	493	GLY	0	0.014	-0.004	29.998	-0.007	-0.007	0.000	0.000	0.000	0.000
493	A	494	SER	0	-0.017	-0.045	28.773	-0.005	-0.005	0.000	0.000	0.000	0.000
494	A	495	PHE	0	-0.025	-0.011	30.202	-0.003	-0.003	0.000	0.000	0.000	0.000
495	A	496	TYR	0	-0.085	-0.044	27.761	-0.002	-0.002	0.000	0.000	0.000	0.000
496	A	497	GLU	-1	-0.921	-0.961	30.989	-0.035	-0.035	0.000	0.000	0.000	0.000
497	A	498	GLY	0	0.012	0.011	33.862	-0.001	-0.001	0.000	0.000	0.000	0.000
498	A	499	PHE	0	-0.009	-0.002	36.753	0.002	0.002	0.000	0.000	0.000	0.000
499	A	500	SER	0	0.009	0.005	35.610	0.003	0.003	0.000	0.000	0.000	0.000
500	A	501	ASN	0	0.041	-0.014	38.362	0.003	0.003	0.000	0.000	0.000	0.000
501	A	502	ASP	-1	-0.869	-0.931	32.815	0.009	0.009	0.000	0.000	0.000	0.000
502	A	503	PHE	0	0.043	0.021	31.776	0.004	0.004	0.000	0.000	0.000	0.000
503	A	504	MLY	1	0.856	0.924	34.808	-0.006	-0.006	0.000	0.000	0.000	0.000
504	A	505	GLU	-1	-0.816	-0.901	36.307	0.032	0.032	0.000	0.000	0.000	0.000
505	A	506	ARG	1	0.832	0.897	28.073	-0.002	-0.002	0.000	0.000	0.000	0.000
506	A	507	ILE	0	0.001	0.011	33.063	0.006	0.006	0.000	0.000	0.000	0.000
507	A	508	MLZ	1	0.802	0.898	34.797	-0.020	-0.020	0.000	0.000	0.000	0.000
508	A	509	GLN	0	-0.038	-0.024	33.865	0.008	0.008	0.000	0.000	0.000	0.000
509	A	510	HIS	0	0.037	0.028	28.986	0.008	0.008	0.000	0.000	0.000	0.000
510	A	511	MET	0	-0.007	0.012	32.766	0.005	0.005	0.000	0.000	0.000	0.000
511	A	512	ILE	0	-0.001	-0.006	35.869	0.003	0.003	0.000	0.000	0.000	0.000
512	A	513	MLZ	1	0.864	0.936	26.829	-0.102	-0.102	0.000	0.000	0.000	0.000
513	A	514	SER	0	-0.033	-0.037	32.852	0.004	0.004	0.000	0.000	0.000	0.000
514	A	515	VAL	0	-0.007	-0.007	34.097	0.002	0.002	0.000	0.000	0.000	0.000
515	A	516	ARG	1	0.721	0.842	36.250	-0.058	-0.058	0.000	0.000	0.000	0.000
516	A	517	GLU	-1	-0.841	-0.915	30.176	0.108	0.108	0.000	0.000	0.000	0.000
517	A	518	ALA	0	0.022	0.017	34.099	0.003	0.003	0.000	0.000	0.000	0.000
518	A	519	MLZ	1	0.819	0.914	36.000	-0.087	-0.087	0.000	0.000	0.000	0.000
519	A	520	ILE	0	-0.015	0.004	38.845	0.000	0.000	0.000	0.000	0.000	0.000
520	A	521	ASN	0	-0.001	-0.008	41.499	-0.002	-0.002	0.000	0.000	0.000	0.000
521	A	522	THR	0	-0.001	-0.030	40.207	-0.002	-0.002	0.000	0.000	0.000	0.000
522	A	523	SER	0	-0.024	-0.010	39.143	0.004	0.004	0.000	0.000	0.000	0.000
523	A	524	TRP	0	0.039	-0.014	33.194	-0.006	-0.006	0.000	0.000	0.000	0.000
524	A	525	ARG	1	0.822	0.892	35.152	-0.106	-0.106	0.000	0.000	0.000	0.000
525	A	526	ASN	0	-0.018	-0.012	40.915	-0.002	-0.002	0.000	0.000	0.000	0.000
526	A	527	GLN	0	0.004	0.032	41.068	-0.002	-0.002	0.000	0.000	0.000	0.000
527	A	528	ASN	0	0.029	0.015	44.037	-0.004	-0.004	0.000	0.000	0.000	0.000
528	A	529	LYS	1	0.923	0.938	45.886	-0.037	-0.037	0.000	0.000	0.000	0.000
529	A	530	GLU	-1	-0.910	-0.948	47.448	0.034	0.034	0.000	0.000	0.000	0.000
530	A	531	TYR	0	-0.006	-0.032	42.271	-0.003	-0.003	0.000	0.000	0.000	0.000
531	A	532	GLU	-1	-0.733	-0.826	41.783	0.050	0.050	0.000	0.000	0.000	0.000
532	A	533	ASN	0	0.022	0.019	44.227	0.000	0.000	0.000	0.000	0.000	0.000
533	A	534	ARG	1	0.838	0.910	46.508	-0.026	-0.026	0.000	0.000	0.000	0.000
534	A	535	VAL	0	0.014	0.011	39.961	-0.002	-0.002	0.000	0.000	0.000	0.000
535	A	536	MET	0	0.004	0.001	41.844	-0.002	-0.002	0.000	0.000	0.000	0.000
536	A	537	GLU	-1	-0.819	-0.888	43.511	0.019	0.019	0.000	0.000	0.000	0.000
537	A	538	LEU	0	0.011	0.024	41.481	-0.002	-0.002	0.000	0.000	0.000	0.000
538	A	539	VAL	0	0.000	0.028	39.242	-0.003	-0.003	0.000	0.000	0.000	0.000
539	A	540	GLU	-1	-0.799	-0.904	42.113	0.013	0.013	0.000	0.000	0.000	0.000
540	A	541	GLU	-1	-0.843	-0.889	44.918	0.005	0.005	0.000	0.000	0.000	0.000
541	A	542	THR	0	-0.011	-0.028	42.295	-0.002	-0.002	0.000	0.000	0.000	0.000
542	A	543	PHE	0	-0.026	0.000	37.162	-0.003	-0.003	0.000	0.000	0.000	0.000
543	A	544	THR	0	-0.095	-0.064	43.357	-0.002	-0.002	0.000	0.000	0.000	0.000
544	A	545	ASN	0	0.015	0.002	47.120	-0.004	-0.004	0.000	0.000	0.000	0.000
545	A	546	LYS	1	0.964	0.967	47.549	0.002	0.002	0.000	0.000	0.000	0.000
546	A	547	ASP	-1	-0.850	-0.900	49.535	-0.008	-0.008	0.000	0.000	0.000	0.000
547	A	548	PHE	0	0.055	0.037	40.861	-0.001	-0.001	0.000	0.000	0.000	0.000
548	A	549	ILE	0	0.003	0.005	43.731	-0.002	-0.002	0.000	0.000	0.000	0.000
549	A	550	LYS	1	0.757	0.859	44.069	0.006	0.006	0.000	0.000	0.000	0.000
550	A	551	SER	0	0.002	-0.020	45.396	-0.003	-0.003	0.000	0.000	0.000	0.000
551	A	552	PHE	0	0.077	0.035	36.464	-0.003	-0.003	0.000	0.000	0.000	0.000
552	A	553	MET	0	-0.010	-0.006	39.658	-0.002	-0.002	0.000	0.000	0.000	0.000
553	A	554	LYS	1	0.825	0.916	40.052	0.016	0.016	0.000	0.000	0.000	0.000
554	A	555	PHE	0	0.021	0.025	36.816	-0.002	-0.002	0.000	0.000	0.000	0.000
555	A	556	GLU	-1	-0.750	-0.849	33.705	-0.038	-0.038	0.000	0.000	0.000	0.000
556	A	557	SER	0	0.004	-0.009	34.909	-0.004	-0.004	0.000	0.000	0.000	0.000
557	A	558	MLY	1	0.833	0.909	35.372	0.023	0.023	0.000	0.000	0.000	0.000
558	A	559	ILE	0	-0.009	-0.006	32.062	-0.005	-0.005	0.000	0.000	0.000	0.000
559	A	560	ARG	1	0.784	0.861	30.926	0.041	0.041	0.000	0.000	0.000	0.000
560	A	561	ARG	1	0.848	0.894	29.770	0.078	0.078	0.000	0.000	0.000	0.000
561	A	562	ILE	0	0.002	0.003	29.547	-0.009	-0.009	0.000	0.000	0.000	0.000
562	A	563	GLY	0	0.054	0.024	27.498	-0.005	-0.005	0.000	0.000	0.000	0.000
563	A	564	MET	0	-0.047	-0.009	25.369	-0.009	-0.009	0.000	0.000	0.000	0.000
564	A	565	ILE	0	-0.013	-0.001	24.554	-0.016	-0.016	0.000	0.000	0.000	0.000
565	A	566	LYS	1	0.759	0.876	24.418	0.034	0.034	0.000	0.000	0.000	0.000
566	A	567	SER	0	0.004	-0.028	21.058	-0.004	-0.004	0.000	0.000	0.000	0.000
567	A	568	LEU	0	-0.043	-0.012	19.829	-0.029	-0.029	0.000	0.000	0.000	0.000
568	A	569	SER	0	-0.035	-0.032	19.859	-0.035	-0.035	0.000	0.000	0.000	0.000
569	A	570	LEU	0	0.008	0.003	16.972	-0.022	-0.022	0.000	0.000	0.000	0.000
570	A	571	VAL	0	-0.027	-0.020	14.905	-0.030	-0.030	0.000	0.000	0.000	0.000
571	A	572	ALA	0	0.034	0.009	14.608	-0.070	-0.070	0.000	0.000	0.000	0.000
572	A	573	LEU	0	-0.011	0.003	15.177	-0.050	-0.050	0.000	0.000	0.000	0.000
573	A	574	LYS	1	0.837	0.929	11.132	0.352	0.352	0.000	0.000	0.000	0.000
574	A	575	ILE	0	-0.017	0.004	10.422	-0.114	-0.114	0.000	0.000	0.000	0.000
575	A	576	MET	0	-0.017	0.005	11.111	-0.080	-0.080	0.000	0.000	0.000	0.000
576	A	577	SER	0	-0.003	0.000	11.952	0.060	0.060	0.000	0.000	0.000	0.000
577	A	578	ALA	0	-0.008	0.002	10.383	-0.138	-0.138	0.000	0.000	0.000	0.000
578	A	579	GLY	0	0.022	0.028	7.190	0.078	0.078	0.000	0.000	0.000	0.000
579	A	580	ILE	0	-0.024	-0.004	2.065	-0.477	-1.097	3.702	-0.807	-2.275	-0.006
580	A	581	PRO	0	-0.013	0.006	5.318	0.411	0.474	-0.001	-0.002	-0.060	0.000
581	A	582	ASP	-1	-0.759	-0.860	6.572	-0.691	-0.691	0.000	0.000	0.000	0.000
582	A	583	PHE	0	-0.011	-0.015	8.324	0.115	0.115	0.000	0.000	0.000	0.000
583	A	584	TYR	0	0.000	-0.002	11.339	0.029	0.029	0.000	0.000	0.000	0.000
584	A	585	GLN	0	0.080	0.053	13.610	-0.030	-0.030	0.000	0.000	0.000	0.000
585	A	586	GLY	0	0.051	0.015	15.396	0.040	0.040	0.000	0.000	0.000	0.000
586	A	587	THR	0	-0.082	-0.058	14.875	-0.009	-0.009	0.000	0.000	0.000	0.000
587	A	588	GLU	-1	-0.760	-0.847	15.388	-0.283	-0.283	0.000	0.000	0.000	0.000
588	A	589	ILE	0	-0.035	-0.015	17.547	0.005	0.005	0.000	0.000	0.000	0.000
589	A	590	TRP	0	-0.042	-0.038	20.720	-0.003	-0.003	0.000	0.000	0.000	0.000
590	A	591	ARG	1	0.859	0.940	18.994	0.050	0.050	0.000	0.000	0.000	0.000
591	A	592	TYR	0	-0.004	0.017	22.599	0.009	0.009	0.000	0.000	0.000	0.000
592	A	593	LEU	0	-0.042	-0.012	21.044	0.004	0.004	0.000	0.000	0.000	0.000
593	A	594	LEU	0	-0.011	-0.014	24.790	0.001	0.001	0.000	0.000	0.000	0.000
594	A	595	THR	0	-0.008	-0.031	24.612	0.007	0.007	0.000	0.000	0.000	0.000
595	A	596	ASP	-1	-0.851	-0.900	23.401	0.118	0.118	0.000	0.000	0.000	0.000
596	A	597	PRO	0	0.024	-0.001	25.182	0.000	0.000	0.000	0.000	0.000	0.000
597	A	598	ASP	-1	-0.785	-0.863	25.600	0.018	0.018	0.000	0.000	0.000	0.000
598	A	599	ASN	0	-0.001	-0.006	20.790	-0.005	-0.005	0.000	0.000	0.000	0.000
599	A	600	ARG	1	0.821	0.906	20.748	-0.162	-0.162	0.000	0.000	0.000	0.000
600	A	601	VAL	0	-0.008	0.014	22.460	0.000	0.000	0.000	0.000	0.000	0.000
601	A	602	PRO	0	0.004	-0.002	22.067	-0.007	-0.007	0.000	0.000	0.000	0.000
602	A	603	VAL	0	-0.007	-0.012	18.869	-0.009	-0.009	0.000	0.000	0.000	0.000
603	A	604	ASP	-1	-0.855	-0.918	21.889	-0.061	-0.061	0.000	0.000	0.000	0.000
604	A	605	PHE	0	0.039	-0.010	16.419	-0.018	-0.018	0.000	0.000	0.000	0.000
605	A	606	LYS	1	0.843	0.924	21.246	0.054	0.054	0.000	0.000	0.000	0.000
606	A	607	LYS	1	1.002	0.997	24.307	0.062	0.062	0.000	0.000	0.000	0.000
607	A	608	LEU	0	-0.030	-0.019	18.571	-0.008	-0.008	0.000	0.000	0.000	0.000
608	A	609	HIS	0	-0.019	-0.003	19.720	-0.019	-0.019	0.000	0.000	0.000	0.000
609	A	610	GLU	-1	-0.840	-0.903	22.421	-0.108	-0.108	0.000	0.000	0.000	0.000
610	A	611	ILE	0	-0.031	-0.018	23.041	-0.002	-0.002	0.000	0.000	0.000	0.000
611	A	612	LEU	0	0.011	0.013	18.094	-0.006	-0.006	0.000	0.000	0.000	0.000
612	A	613	GLU	-1	-0.956	-0.972	22.024	-0.161	-0.161	0.000	0.000	0.000	0.000
613	A	614	LYS	1	0.806	0.899	24.746	0.112	0.112	0.000	0.000	0.000	0.000
614	A	615	SER	0	-0.025	-0.045	23.068	0.015	0.015	0.000	0.000	0.000	0.000
615	A	616	MLY	1	0.916	0.970	21.149	0.223	0.223	0.000	0.000	0.000	0.000
616	A	617	LYS	1	0.796	0.872	23.511	0.133	0.133	0.000	0.000	0.000	0.000
617	A	618	PHE	0	0.049	0.030	26.295	0.010	0.010	0.000	0.000	0.000	0.000
618	A	619	GLU	-1	-0.781	-0.874	27.567	-0.117	-0.117	0.000	0.000	0.000	0.000
619	A	620	LYS	1	0.845	0.902	30.546	0.084	0.084	0.000	0.000	0.000	0.000
620	A	621	ASN	0	0.011	-0.018	31.778	-0.002	-0.002	0.000	0.000	0.000	0.000
621	A	622	MET	0	0.018	0.023	26.107	0.000	0.000	0.000	0.000	0.000	0.000
622	A	623	LEU	0	0.014	0.003	28.738	-0.001	-0.001	0.000	0.000	0.000	0.000
623	A	624	GLU	-1	-0.839	-0.888	31.057	-0.076	-0.076	0.000	0.000	0.000	0.000
624	A	625	SER	0	-0.008	-0.001	32.641	0.010	0.010	0.000	0.000	0.000	0.000
625	A	626	MET	0	-0.007	0.013	27.393	0.001	0.001	0.000	0.000	0.000	0.000
626	A	627	ASP	-1	-0.769	-0.880	28.123	-0.074	-0.074	0.000	0.000	0.000	0.000
627	A	628	ASP	-1	-0.828	-0.897	28.283	-0.120	-0.120	0.000	0.000	0.000	0.000
628	A	629	GLY	0	0.015	0.014	25.006	-0.003	-0.003	0.000	0.000	0.000	0.000
629	A	630	ARG	1	0.781	0.871	23.554	0.112	0.112	0.000	0.000	0.000	0.000
630	A	631	ILE	0	0.001	0.003	23.808	-0.021	-0.021	0.000	0.000	0.000	0.000
631	A	632	LYS	1	0.788	0.902	18.283	0.151	0.151	0.000	0.000	0.000	0.000
632	A	633	MET	0	0.009	0.042	19.312	-0.056	-0.056	0.000	0.000	0.000	0.000
633	A	634	TYR	0	-0.049	-0.049	19.161	-0.047	-0.047	0.000	0.000	0.000	0.000
634	A	635	LEU	0	-0.031	-0.012	17.426	-0.031	-0.031	0.000	0.000	0.000	0.000
635	A	636	THR	0	0.003	-0.020	14.183	-0.048	-0.048	0.000	0.000	0.000	0.000
636	A	637	TYR	0	0.000	0.014	15.124	-0.067	-0.067	0.000	0.000	0.000	0.000
637	A	638	MLZ	1	0.919	0.982	16.506	0.276	0.276	0.000	0.000	0.000	0.000
638	A	639	LEU	0	0.015	0.005	15.066	-0.027	-0.027	0.000	0.000	0.000	0.000
639	A	640	LEU	0	0.028	0.019	9.864	-0.099	-0.099	0.000	0.000	0.000	0.000
640	A	641	SER	0	-0.068	-0.039	12.436	-0.107	-0.107	0.000	0.000	0.000	0.000
641	A	642	LEU	0	-0.024	-0.007	14.833	-0.029	-0.029	0.000	0.000	0.000	0.000
642	A	643	ARG	1	0.815	0.901	6.598	1.272	1.272	0.000	0.000	0.000	0.000
643	A	644	LYS	1	0.877	0.939	10.125	0.606	0.606	0.000	0.000	0.000	0.000
644	A	645	GLN	0	-0.053	-0.012	11.165	0.019	0.019	0.000	0.000	0.000	0.000
645	A	646	LEU	0	-0.018	-0.008	13.140	0.067	0.067	0.000	0.000	0.000	0.000
646	A	647	ALA	0	0.033	0.026	7.694	0.026	0.026	0.000	0.000	0.000	0.000
647	A	648	GLU	-1	-0.856	-0.944	8.646	-0.749	-0.749	0.000	0.000	0.000	0.000
648	A	649	ASP	-1	-0.862	-0.938	10.196	-0.372	-0.372	0.000	0.000	0.000	0.000
649	A	650	PHE	0	0.005	-0.014	10.361	0.094	0.094	0.000	0.000	0.000	0.000
650	A	651	LEU	0	-0.006	0.026	5.182	0.131	0.131	0.000	0.000	0.000	0.000
651	A	652	LYS	1	0.865	0.938	7.194	0.402	0.402	0.000	0.000	0.000	0.000
652	A	653	GLY	0	0.021	0.019	11.706	0.077	0.077	0.000	0.000	0.000	0.000
653	A	654	GLU	-1	-0.839	-0.908	14.803	-0.149	-0.149	0.000	0.000	0.000	0.000
654	A	655	TYR	0	0.023	0.008	15.831	-0.039	-0.039	0.000	0.000	0.000	0.000
655	A	656	LYS	1	0.792	0.885	18.219	0.170	0.170	0.000	0.000	0.000	0.000
656	A	657	GLY	0	0.057	0.017	21.916	-0.013	-0.013	0.000	0.000	0.000	0.000
657	A	658	LEU	0	-0.061	-0.022	22.906	0.003	0.003	0.000	0.000	0.000	0.000
658	A	659	ASP	-1	-0.895	-0.936	26.156	-0.045	-0.045	0.000	0.000	0.000	0.000
659	A	660	LEU	0	-0.038	-0.033	26.395	-0.009	-0.009	0.000	0.000	0.000	0.000
660	A	661	GLU	-1	-0.862	-0.931	30.089	-0.052	-0.052	0.000	0.000	0.000	0.000
661	A	662	GLU	-1	-0.778	-0.892	30.673	-0.033	-0.033	0.000	0.000	0.000	0.000
662	A	663	GLY	0	0.023	0.016	29.402	0.002	0.002	0.000	0.000	0.000	0.000
663	A	664	LEU	0	-0.008	0.005	27.283	-0.010	-0.010	0.000	0.000	0.000	0.000
664	A	665	CYS	0	-0.005	0.004	21.791	0.009	0.009	0.000	0.000	0.000	0.000
665	A	666	GLY	0	0.052	0.015	22.455	-0.013	-0.013	0.000	0.000	0.000	0.000
666	A	667	PHE	0	-0.023	-0.015	16.582	0.014	0.014	0.000	0.000	0.000	0.000
667	A	668	ILE	0	0.025	0.018	21.232	-0.013	-0.013	0.000	0.000	0.000	0.000
668	A	669	ARG	1	0.756	0.861	12.075	0.391	0.391	0.000	0.000	0.000	0.000
669	A	670	PHE	0	-0.005	-0.033	14.546	0.008	0.008	0.000	0.000	0.000	0.000
670	A	671	ASN	0	0.006	0.000	18.718	0.005	0.005	0.000	0.000	0.000	0.000
671	A	672	LYS	1	0.877	0.962	18.135	0.372	0.372	0.000	0.000	0.000	0.000
672	A	673	ILE	0	0.005	0.009	17.417	0.001	0.001	0.000	0.000	0.000	0.000
673	A	674	LEU	0	0.015	0.018	20.726	0.002	0.002	0.000	0.000	0.000	0.000
674	A	675	VAL	0	-0.024	-0.007	18.123	-0.018	-0.018	0.000	0.000	0.000	0.000
675	A	676	ILE	0	0.008	0.005	21.539	0.020	0.020	0.000	0.000	0.000	0.000
676	A	677	ILE	0	-0.017	-0.009	18.758	-0.011	-0.011	0.000	0.000	0.000	0.000
677	A	678	LYS	1	0.835	0.930	23.275	0.099	0.099	0.000	0.000	0.000	0.000
678	A	679	THR	0	-0.016	-0.013	23.531	-0.009	-0.009	0.000	0.000	0.000	0.000
679	A	680	LYS	1	0.855	0.927	25.951	0.048	0.048	0.000	0.000	0.000	0.000
680	A	681	GLY	0	0.002	-0.019	29.089	-0.008	-0.008	0.000	0.000	0.000	0.000
681	A	682	SER	0	-0.076	-0.073	29.829	-0.004	-0.004	0.000	0.000	0.000	0.000
682	A	683	VAL	0	-0.008	0.013	32.716	0.002	0.002	0.000	0.000	0.000	0.000
683	A	684	ASN	0	-0.007	0.006	32.193	-0.010	-0.010	0.000	0.000	0.000	0.000
684	A	685	TYR	0	0.018	0.013	31.008	0.004	0.004	0.000	0.000	0.000	0.000
685	A	686	LYS	1	0.836	0.895	33.412	0.069	0.069	0.000	0.000	0.000	0.000
686	A	687	LEU	0	0.023	0.018	29.317	0.005	0.005	0.000	0.000	0.000	0.000
687	A	688	LYS	1	0.843	0.893	33.361	0.068	0.068	0.000	0.000	0.000	0.000
688	A	689	LEU	0	-0.031	-0.013	29.982	-0.004	-0.004	0.000	0.000	0.000	0.000
689	A	690	GLU	-1	-0.773	-0.859	29.951	-0.118	-0.118	0.000	0.000	0.000	0.000
690	A	691	GLU	-1	-0.933	-0.970	34.340	-0.071	-0.071	0.000	0.000	0.000	0.000
691	A	692	GLY	0	-0.035	-0.015	36.932	-0.001	-0.001	0.000	0.000	0.000	0.000
692	A	693	ALA	0	-0.048	-0.009	31.617	-0.005	-0.005	0.000	0.000	0.000	0.000
693	A	694	ILE	0	-0.021	-0.015	31.783	0.004	0.004	0.000	0.000	0.000	0.000
694	A	695	TYR	0	-0.035	-0.040	26.274	-0.013	-0.013	0.000	0.000	0.000	0.000
695	A	696	THR	0	-0.023	-0.015	26.341	0.009	0.009	0.000	0.000	0.000	0.000
696	A	697	ASP	-1	-0.797	-0.879	25.164	-0.221	-0.221	0.000	0.000	0.000	0.000
697	A	698	VAL	0	-0.020	-0.022	19.312	-0.002	-0.002	0.000	0.000	0.000	0.000
698	A	699	LEU	0	-0.029	-0.001	20.042	-0.017	-0.017	0.000	0.000	0.000	0.000
699	A	700	THR	0	-0.026	-0.059	23.522	0.002	0.002	0.000	0.000	0.000	0.000
700	A	701	GLY	0	0.010	0.015	26.656	0.009	0.009	0.000	0.000	0.000	0.000
701	A	702	GLU	-1	-0.828	-0.845	28.177	-0.131	-0.131	0.000	0.000	0.000	0.000
702	A	703	GLU	-1	-0.829	-0.891	29.589	-0.128	-0.128	0.000	0.000	0.000	0.000
703	A	704	ILE	0	-0.040	-0.017	29.400	0.009	0.009	0.000	0.000	0.000	0.000
704	A	705	LYS	1	0.940	0.930	31.913	0.103	0.103	0.000	0.000	0.000	0.000
705	A	706	LYN	0	0.049	0.054	34.379	0.004	0.004	0.000	0.000	0.000	0.000
706	A	707	GLU	-1	-0.871	-0.927	34.508	-0.072	-0.072	0.000	0.000	0.000	0.000
707	A	708	VAL	0	0.025	0.026	29.174	-0.005	-0.005	0.000	0.000	0.000	0.000
708	A	709	GLN	0	0.014	0.010	32.199	0.013	0.013	0.000	0.000	0.000	0.000
709	A	710	ILE	0	0.002	0.006	27.391	-0.010	-0.010	0.000	0.000	0.000	0.000
710	A	711	ASN	0	0.032	0.005	29.943	0.009	0.009	0.000	0.000	0.000	0.000
711	A	712	GLU	-1	-0.783	-0.894	28.971	-0.095	-0.095	0.000	0.000	0.000	0.000
712	A	713	LEU	0	-0.010	-0.006	23.759	-0.006	-0.006	0.000	0.000	0.000	0.000
713	A	714	PRO	0	-0.023	0.004	21.038	0.010	0.010	0.000	0.000	0.000	0.000
714	A	715	ARG	1	0.755	0.835	23.752	0.140	0.140	0.000	0.000	0.000	0.000
715	A	716	ILE	0	-0.004	-0.005	18.839	-0.004	-0.004	0.000	0.000	0.000	0.000
716	A	717	LEU	0	0.031	0.014	22.030	-0.003	-0.003	0.000	0.000	0.000	0.000
717	A	718	VAL	0	0.000	0.010	21.993	-0.006	-0.006	0.000	0.000	0.000	0.000
718	A	719	ARG	1	0.858	0.912	23.488	0.172	0.172	0.000	0.000	0.000	0.000
719	A	720	MET	0	-0.041	-0.017	26.210	-0.002	-0.002	0.000	0.000	0.000	0.000

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