FMO DATABASE

FMODB ID: NNYKQ

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

FMO calculation

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

Total energy (hartree)

FMO2-HF: Electronic energy	-20154552.934741
FMO2-HF: Nuclear repulsion	19857751.708911
FMO2-HF: Total energy	-296801.22583
FMO2-MP2: Total energy	-297674.008006

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.
-10.139	-17.847	39.116	-11.535	-19.87	-0.005

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 : 0.014 / q_NPA : 0.004

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	-0.047	-0.019	3.390	0.608	1.934	0.025	-0.394	-0.956	0.000
4	A	4	ALA	0	0.053	0.025	4.670	0.645	0.812	-0.001	-0.010	-0.155	0.000
5	A	5	THR	0	-0.024	-0.002	3.113	-0.889	-0.527	0.038	-0.101	-0.298	0.000
6	A	6	TYR	0	-0.009	-0.027	5.652	0.418	0.418	0.000	0.000	0.000	0.000
7	A	7	ARG	1	0.831	0.908	9.255	0.012	0.012	0.000	0.000	0.000	0.000
8	A	8	LEU	0	-0.025	-0.005	11.279	0.035	0.035	0.000	0.000	0.000	0.000
9	A	9	GLN	0	-0.002	0.002	14.155	0.004	0.004	0.000	0.000	0.000	0.000
10	A	10	LEU	0	-0.016	-0.003	15.608	0.003	0.003	0.000	0.000	0.000	0.000
11	A	11	ASN	0	0.010	-0.010	18.820	0.006	0.006	0.000	0.000	0.000	0.000
12	A	12	LYS	1	1.008	0.999	22.531	0.006	0.006	0.000	0.000	0.000	0.000
13	A	13	ASN	0	-0.088	-0.047	25.369	0.000	0.000	0.000	0.000	0.000	0.000
14	A	14	PHE	0	-0.002	0.016	17.175	-0.001	-0.001	0.000	0.000	0.000	0.000
15	A	15	ASN	0	0.017	0.017	20.763	-0.003	-0.003	0.000	0.000	0.000	0.000
16	A	16	PHE	0	0.038	-0.012	17.313	-0.002	-0.002	0.000	0.000	0.000	0.000
17	A	17	GLY	0	0.015	0.009	19.205	0.003	0.003	0.000	0.000	0.000	0.000
18	A	18	ASP	-1	-0.778	-0.884	21.362	-0.014	-0.014	0.000	0.000	0.000	0.000
19	A	19	VAL	0	-0.049	-0.025	14.623	-0.004	-0.004	0.000	0.000	0.000	0.000
20	A	20	ILE	0	-0.035	-0.030	17.222	0.001	0.001	0.000	0.000	0.000	0.000
21	A	21	ASP	-1	-0.914	-0.942	18.410	-0.006	-0.006	0.000	0.000	0.000	0.000
22	A	22	ASN	0	-0.082	-0.049	18.062	0.000	0.000	0.000	0.000	0.000	0.000
23	A	23	LEU	0	0.016	0.016	13.349	-0.013	-0.013	0.000	0.000	0.000	0.000
24	A	24	TRP	0	0.029	-0.008	15.046	-0.002	-0.002	0.000	0.000	0.000	0.000
25	A	25	TYR	0	-0.039	-0.033	16.715	-0.003	-0.003	0.000	0.000	0.000	0.000
26	A	26	PHE	0	0.041	0.004	12.232	-0.015	-0.015	0.000	0.000	0.000	0.000
27	A	27	MLZ	1	0.904	0.967	12.588	-0.091	-0.091	0.000	0.000	0.000	0.000
28	A	28	ASP	-1	-0.914	-0.964	13.648	-0.048	-0.048	0.000	0.000	0.000	0.000
29	A	29	LEU	0	-0.024	-0.011	13.439	-0.001	-0.001	0.000	0.000	0.000	0.000
30	A	30	GLY	0	-0.030	-0.029	12.401	0.013	0.013	0.000	0.000	0.000	0.000
31	A	31	VAL	0	-0.031	-0.001	7.782	-0.083	-0.083	0.000	0.000	0.000	0.000
32	A	32	SER	0	-0.009	-0.023	4.291	-0.087	-0.021	-0.001	-0.019	-0.045	0.000
33	A	33	HIS	0	0.008	0.004	2.164	-5.097	-16.211	26.185	-7.041	-8.030	0.000
34	A	34	LEU	0	0.019	0.016	5.552	-0.181	-0.181	0.000	0.000	0.000	0.000
35	A	35	TYR	0	0.010	-0.004	6.930	0.010	0.010	0.000	0.000	0.000	0.000
36	A	36	LEU	0	0.016	0.004	8.562	0.096	0.096	0.000	0.000	0.000	0.000
37	A	37	SER	0	0.081	0.046	11.849	0.003	0.003	0.000	0.000	0.000	0.000
38	A	38	PRO	0	-0.057	-0.023	14.521	-0.009	-0.009	0.000	0.000	0.000	0.000
39	A	39	VAL	0	0.027	0.020	15.776	0.002	0.002	0.000	0.000	0.000	0.000
40	A	40	LEU	0	-0.025	0.006	18.110	0.000	0.000	0.000	0.000	0.000	0.000
41	A	41	MET	0	-0.035	-0.016	20.706	0.005	0.005	0.000	0.000	0.000	0.000
42	A	42	ALA	0	0.030	0.026	23.048	0.001	0.001	0.000	0.000	0.000	0.000
43	A	43	SER	0	-0.093	-0.054	25.025	-0.001	-0.001	0.000	0.000	0.000	0.000
44	A	44	PRO	0	0.014	-0.014	27.690	0.001	0.001	0.000	0.000	0.000	0.000
45	A	45	GLY	0	-0.011	-0.003	28.779	0.002	0.002	0.000	0.000	0.000	0.000
46	A	46	SER	0	-0.058	-0.031	24.564	0.003	0.003	0.000	0.000	0.000	0.000
47	A	47	ASN	0	-0.005	-0.023	24.152	-0.004	-0.004	0.000	0.000	0.000	0.000
48	A	48	HIS	0	-0.042	-0.025	20.396	-0.001	-0.001	0.000	0.000	0.000	0.000
49	A	49	GLY	0	0.020	0.023	19.381	-0.001	-0.001	0.000	0.000	0.000	0.000
50	A	50	TYR	0	-0.008	-0.037	14.950	-0.003	-0.003	0.000	0.000	0.000	0.000
51	A	51	ASP	-1	-0.832	-0.879	21.083	0.009	0.009	0.000	0.000	0.000	0.000
52	A	52	VAL	0	0.003	-0.007	21.150	-0.004	-0.004	0.000	0.000	0.000	0.000
53	A	53	ILE	0	-0.016	-0.020	24.244	0.002	0.002	0.000	0.000	0.000	0.000
54	A	54	ASP	-1	-0.779	-0.885	25.703	-0.031	-0.031	0.000	0.000	0.000	0.000
55	A	55	HIS	0	0.078	0.058	22.157	-0.003	-0.003	0.000	0.000	0.000	0.000
56	A	56	SER	0	-0.004	0.002	22.394	-0.005	-0.005	0.000	0.000	0.000	0.000
57	A	57	ARG	1	0.873	0.926	24.181	0.022	0.022	0.000	0.000	0.000	0.000
58	A	58	ILE	0	0.002	0.022	18.484	0.001	0.001	0.000	0.000	0.000	0.000
59	A	59	ASN	0	0.026	-0.009	21.662	0.003	0.003	0.000	0.000	0.000	0.000
60	A	60	ASP	-1	-0.869	-0.956	23.500	-0.024	-0.024	0.000	0.000	0.000	0.000
61	A	61	GLU	-1	-0.947	-0.959	25.757	-0.006	-0.006	0.000	0.000	0.000	0.000
62	A	62	LEU	0	-0.030	-0.008	19.459	0.001	0.001	0.000	0.000	0.000	0.000
63	A	63	GLY	0	0.061	0.025	22.325	0.000	0.000	0.000	0.000	0.000	0.000
64	A	64	GLY	0	0.027	0.020	23.635	0.000	0.000	0.000	0.000	0.000	0.000
65	A	65	GLU	-1	-0.779	-0.906	19.786	-0.057	-0.057	0.000	0.000	0.000	0.000
66	A	66	LYS	1	0.896	0.950	20.343	0.029	0.029	0.000	0.000	0.000	0.000
67	A	67	GLU	-1	-0.758	-0.877	21.226	-0.010	-0.010	0.000	0.000	0.000	0.000
68	A	68	TYR	0	-0.033	-0.021	13.273	0.007	0.007	0.000	0.000	0.000	0.000
69	A	69	ARG	1	0.870	0.911	16.251	0.086	0.086	0.000	0.000	0.000	0.000
70	A	70	ARG	1	0.882	0.948	16.533	0.015	0.015	0.000	0.000	0.000	0.000
71	A	71	LEU	0	-0.007	0.005	13.799	0.012	0.012	0.000	0.000	0.000	0.000
72	A	72	ILE	0	-0.007	-0.001	11.016	0.028	0.028	0.000	0.000	0.000	0.000
73	A	73	GLU	-1	-0.914	-0.955	12.348	0.051	0.051	0.000	0.000	0.000	0.000
74	A	74	THR	0	-0.043	-0.035	14.520	0.017	0.017	0.000	0.000	0.000	0.000
75	A	75	ALA	0	-0.007	-0.008	10.999	0.000	0.000	0.000	0.000	0.000	0.000
76	A	76	HIS	1	0.859	0.915	7.502	-0.408	-0.408	0.000	0.000	0.000	0.000
77	A	77	THR	0	-0.031	0.011	11.125	-0.003	-0.003	0.000	0.000	0.000	0.000
78	A	78	ILE	0	-0.071	-0.031	13.233	-0.013	-0.013	0.000	0.000	0.000	0.000
79	A	79	GLY	0	-0.032	-0.024	10.393	-0.051	-0.051	0.000	0.000	0.000	0.000
80	A	80	LEU	0	-0.065	-0.024	8.416	0.080	0.080	0.000	0.000	0.000	0.000
81	A	81	GLY	0	0.030	0.018	5.180	0.091	0.190	-0.001	-0.020	-0.079	0.000
82	A	82	ILE	0	-0.031	-0.038	6.233	-0.817	-0.798	-0.001	-0.002	-0.015	0.000
83	A	83	ILE	0	-0.032	-0.016	2.265	-1.132	-0.270	1.147	-0.642	-1.367	0.002
84	A	84	GLN	0	0.023	0.016	6.618	0.004	0.004	0.000	0.000	0.000	0.000
85	A	85	ASP	-1	-0.766	-0.870	10.123	0.028	0.028	0.000	0.000	0.000	0.000
86	A	86	ILE	0	-0.005	-0.007	11.877	-0.007	-0.007	0.000	0.000	0.000	0.000
87	A	87	VAL	0	0.004	-0.009	14.668	0.021	0.021	0.000	0.000	0.000	0.000
88	A	88	PRO	0	-0.004	0.007	16.489	-0.007	-0.007	0.000	0.000	0.000	0.000
89	A	89	ASN	0	0.022	0.005	19.524	-0.002	-0.002	0.000	0.000	0.000	0.000
90	A	90	HIS	0	0.050	0.032	21.509	-0.002	-0.002	0.000	0.000	0.000	0.000
91	A	91	MET	0	-0.021	0.014	23.494	-0.004	-0.004	0.000	0.000	0.000	0.000
92	A	92	ALA	0	0.019	0.014	26.157	0.004	0.004	0.000	0.000	0.000	0.000
93	A	93	VAL	0	-0.046	-0.010	28.502	-0.004	-0.004	0.000	0.000	0.000	0.000
94	A	94	ASN	0	0.032	0.001	31.438	-0.001	-0.001	0.000	0.000	0.000	0.000
95	A	95	SER	0	0.077	0.012	33.327	-0.001	-0.001	0.000	0.000	0.000	0.000
96	A	96	LEU	0	-0.020	-0.009	32.135	-0.001	-0.001	0.000	0.000	0.000	0.000
97	A	97	ASN	0	-0.022	0.004	29.530	-0.006	-0.006	0.000	0.000	0.000	0.000
98	A	98	TRP	0	0.009	-0.033	29.588	0.002	0.002	0.000	0.000	0.000	0.000
99	A	99	ARG	1	0.819	0.919	26.973	0.032	0.032	0.000	0.000	0.000	0.000
100	A	100	LEU	0	0.022	0.016	32.491	0.001	0.001	0.000	0.000	0.000	0.000
101	A	101	MET	0	-0.041	-0.019	34.200	0.002	0.002	0.000	0.000	0.000	0.000
102	A	102	ASP	-1	-0.849	-0.903	36.552	-0.015	-0.015	0.000	0.000	0.000	0.000
103	A	103	VAL	0	0.001	0.005	35.456	0.000	0.000	0.000	0.000	0.000	0.000
104	A	104	LEU	0	-0.033	-0.013	37.759	0.001	0.001	0.000	0.000	0.000	0.000
105	A	105	MLZ	1	0.962	0.984	40.273	0.013	0.013	0.000	0.000	0.000	0.000
106	A	106	MET	0	-0.030	-0.015	41.289	0.000	0.000	0.000	0.000	0.000	0.000
107	A	107	GLY	0	0.057	0.039	41.916	0.000	0.000	0.000	0.000	0.000	0.000
108	A	108	MLZ	1	0.899	0.937	40.699	0.000	0.000	0.000	0.000	0.000	0.000
109	A	109	MLY	1	0.920	0.963	41.608	0.009	0.009	0.000	0.000	0.000	0.000
110	A	110	SER	0	-0.002	0.006	37.733	-0.002	-0.002	0.000	0.000	0.000	0.000
111	A	111	MLY	1	0.957	0.971	32.869	0.031	0.031	0.000	0.000	0.000	0.000
112	A	112	TYR	0	-0.050	-0.044	30.370	-0.001	-0.001	0.000	0.000	0.000	0.000
113	A	113	TYR	0	0.042	0.022	33.956	0.002	0.002	0.000	0.000	0.000	0.000
114	A	114	THR	0	-0.017	-0.026	33.511	0.001	0.001	0.000	0.000	0.000	0.000
115	A	115	TYR	0	-0.003	-0.020	25.920	-0.001	-0.001	0.000	0.000	0.000	0.000
116	A	116	PHE	0	0.018	-0.004	29.081	0.000	0.000	0.000	0.000	0.000	0.000
117	A	117	ASP	-1	-0.839	-0.892	29.845	0.016	0.016	0.000	0.000	0.000	0.000
118	A	118	PHE	0	-0.011	-0.016	31.827	0.003	0.003	0.000	0.000	0.000	0.000
119	A	119	PHE	0	-0.036	-0.021	34.530	0.000	0.000	0.000	0.000	0.000	0.000
120	A	120	PRO	0	-0.027	-0.030	37.253	-0.001	-0.001	0.000	0.000	0.000	0.000
121	A	121	GLU	-1	-0.786	-0.884	40.121	0.011	0.011	0.000	0.000	0.000	0.000
122	A	122	ASP	-1	-0.830	-0.897	41.546	0.010	0.010	0.000	0.000	0.000	0.000
123	A	123	ASP	-1	-0.949	-0.973	42.999	0.000	0.000	0.000	0.000	0.000	0.000
124	A	124	LYS	1	0.847	0.934	44.635	-0.004	-0.004	0.000	0.000	0.000	0.000
125	A	125	ILE	0	-0.009	-0.013	38.470	0.001	0.001	0.000	0.000	0.000	0.000
126	A	126	ARG	1	0.837	0.900	40.505	-0.013	-0.013	0.000	0.000	0.000	0.000
127	A	127	LEU	0	0.007	-0.011	37.313	0.001	0.001	0.000	0.000	0.000	0.000
128	A	128	PRO	0	-0.007	0.015	37.751	-0.001	-0.001	0.000	0.000	0.000	0.000
129	A	129	ILE	0	-0.006	-0.017	37.301	0.002	0.002	0.000	0.000	0.000	0.000
130	A	130	LEU	0	-0.037	0.006	39.781	0.000	0.000	0.000	0.000	0.000	0.000
131	A	131	GLY	0	0.014	0.000	42.987	0.001	0.001	0.000	0.000	0.000	0.000
132	A	132	GLU	-1	-0.856	-0.939	44.042	0.010	0.010	0.000	0.000	0.000	0.000
133	A	133	ASP	-1	-0.844	-0.953	46.773	0.011	0.011	0.000	0.000	0.000	0.000
134	A	134	LEU	0	0.011	0.000	48.451	-0.001	-0.001	0.000	0.000	0.000	0.000
135	A	135	ASP	-1	-0.838	-0.910	49.991	0.006	0.006	0.000	0.000	0.000	0.000
136	A	136	THR	0	-0.018	-0.016	51.673	-0.001	-0.001	0.000	0.000	0.000	0.000
137	A	137	VAL	0	0.002	0.001	47.459	0.000	0.000	0.000	0.000	0.000	0.000
138	A	138	ILE	0	0.002	0.003	50.881	-0.001	-0.001	0.000	0.000	0.000	0.000
139	A	139	SER	0	-0.049	-0.008	53.473	0.000	0.000	0.000	0.000	0.000	0.000
140	A	140	LYS	1	0.828	0.908	51.538	-0.009	-0.009	0.000	0.000	0.000	0.000
141	A	141	GLY	0	0.003	0.020	54.028	0.000	0.000	0.000	0.000	0.000	0.000
142	A	142	LEU	0	-0.075	-0.050	48.408	0.000	0.000	0.000	0.000	0.000	0.000
143	A	143	LEU	0	-0.029	-0.011	46.847	0.000	0.000	0.000	0.000	0.000	0.000
144	A	144	LYS	1	0.939	0.974	48.953	-0.002	-0.002	0.000	0.000	0.000	0.000
145	A	145	ILE	0	0.038	0.025	49.176	0.000	0.000	0.000	0.000	0.000	0.000
146	A	146	VAL	0	-0.023	-0.008	48.326	0.000	0.000	0.000	0.000	0.000	0.000
147	A	147	LYS	1	0.917	0.964	49.834	0.005	0.005	0.000	0.000	0.000	0.000
148	A	148	ASP	-1	-0.851	-0.907	48.165	-0.007	-0.007	0.000	0.000	0.000	0.000
149	A	149	GLY	0	-0.084	-0.066	49.260	0.000	0.000	0.000	0.000	0.000	0.000
150	A	150	ASP	-1	-0.991	-0.984	43.796	-0.011	-0.011	0.000	0.000	0.000	0.000
151	A	151	GLU	-1	-0.910	-0.956	46.159	-0.010	-0.010	0.000	0.000	0.000	0.000
152	A	152	TYR	0	-0.037	-0.031	48.865	0.000	0.000	0.000	0.000	0.000	0.000
153	A	153	PHE	0	0.002	-0.010	43.346	0.000	0.000	0.000	0.000	0.000	0.000
154	A	154	LEU	0	0.005	0.010	45.654	0.001	0.001	0.000	0.000	0.000	0.000
155	A	155	GLU	-1	-0.935	-0.982	44.736	-0.001	-0.001	0.000	0.000	0.000	0.000
156	A	156	TYR	0	0.031	0.013	42.480	0.001	0.001	0.000	0.000	0.000	0.000
157	A	157	PHE	0	-0.010	-0.010	42.489	0.000	0.000	0.000	0.000	0.000	0.000
158	A	158	LYS	1	0.937	0.963	36.633	-0.005	-0.005	0.000	0.000	0.000	0.000
159	A	159	TRP	0	-0.051	-0.008	35.392	-0.001	-0.001	0.000	0.000	0.000	0.000
160	A	160	LYS	1	1.003	1.003	40.031	0.006	0.006	0.000	0.000	0.000	0.000
161	A	161	LEU	0	-0.020	-0.008	39.444	-0.001	-0.001	0.000	0.000	0.000	0.000
162	A	162	PRO	0	0.008	0.011	40.752	0.000	0.000	0.000	0.000	0.000	0.000
163	A	163	LEU	0	-0.014	0.005	43.719	0.001	0.001	0.000	0.000	0.000	0.000
164	A	164	THR	0	-0.018	-0.009	47.114	-0.001	-0.001	0.000	0.000	0.000	0.000
165	A	165	GLU	-1	-0.970	-0.988	48.254	-0.005	-0.005	0.000	0.000	0.000	0.000
166	A	166	VAL	0	-0.021	-0.017	51.880	0.001	0.001	0.000	0.000	0.000	0.000
167	A	167	GLY	0	0.025	0.027	54.262	0.000	0.000	0.000	0.000	0.000	0.000
168	A	168	ASN	0	-0.072	-0.042	57.315	0.000	0.000	0.000	0.000	0.000	0.000
169	A	169	ASP	-1	-0.791	-0.922	57.783	0.002	0.002	0.000	0.000	0.000	0.000
170	A	170	ILE	0	-0.007	0.015	53.508	0.000	0.000	0.000	0.000	0.000	0.000
171	A	171	TYR	0	-0.005	-0.015	53.743	0.000	0.000	0.000	0.000	0.000	0.000
172	A	172	ASP	-1	-0.886	-0.945	55.029	-0.001	-0.001	0.000	0.000	0.000	0.000
173	A	173	THR	0	-0.030	-0.021	51.343	-0.001	-0.001	0.000	0.000	0.000	0.000
174	A	174	LEU	0	-0.011	-0.013	48.886	0.000	0.000	0.000	0.000	0.000	0.000
175	A	175	GLN	0	-0.049	-0.018	50.387	0.001	0.001	0.000	0.000	0.000	0.000
176	A	176	LYS	1	0.909	0.967	52.020	0.002	0.002	0.000	0.000	0.000	0.000
177	A	177	GLN	0	-0.012	0.010	46.622	-0.001	-0.001	0.000	0.000	0.000	0.000
178	A	178	ASN	0	0.013	0.003	43.925	0.001	0.001	0.000	0.000	0.000	0.000
179	A	179	TYR	0	-0.036	-0.024	42.061	0.001	0.001	0.000	0.000	0.000	0.000
180	A	180	THR	0	-0.037	-0.019	43.570	0.000	0.000	0.000	0.000	0.000	0.000
181	A	181	LEU	0	0.022	0.013	42.752	0.001	0.001	0.000	0.000	0.000	0.000
182	A	182	MET	0	0.034	0.022	43.437	0.000	0.000	0.000	0.000	0.000	0.000
183	A	183	SER	0	0.019	0.009	43.215	0.001	0.001	0.000	0.000	0.000	0.000
184	A	184	TRP	0	-0.024	-0.025	38.703	0.000	0.000	0.000	0.000	0.000	0.000
185	A	185	LYS	1	0.919	0.956	39.734	-0.022	-0.022	0.000	0.000	0.000	0.000
186	A	186	ASN	0	-0.048	-0.004	42.093	0.001	0.001	0.000	0.000	0.000	0.000
187	A	187	PRO	0	0.033	0.024	39.140	0.000	0.000	0.000	0.000	0.000	0.000
188	A	188	PRO	0	0.058	0.029	35.298	-0.002	-0.002	0.000	0.000	0.000	0.000
189	A	189	SER	0	-0.040	-0.003	38.248	0.001	0.001	0.000	0.000	0.000	0.000
190	A	190	TYR	0	-0.028	-0.033	32.512	-0.003	-0.003	0.000	0.000	0.000	0.000
191	A	191	ARG	1	0.878	0.960	25.285	-0.026	-0.026	0.000	0.000	0.000	0.000
192	A	192	ARG	1	0.842	0.918	30.193	-0.032	-0.032	0.000	0.000	0.000	0.000
193	A	193	PHE	0	0.010	0.021	22.323	0.000	0.000	0.000	0.000	0.000	0.000
194	A	194	PHE	0	0.023	-0.014	23.449	-0.002	-0.002	0.000	0.000	0.000	0.000
195	A	195	ASP	-1	-0.832	-0.929	28.495	0.039	0.039	0.000	0.000	0.000	0.000
196	A	196	VAL	0	-0.007	0.002	27.955	-0.004	-0.004	0.000	0.000	0.000	0.000
197	A	197	ASN	0	0.027	-0.005	30.964	0.000	0.000	0.000	0.000	0.000	0.000
198	A	198	THR	0	-0.018	-0.007	31.727	-0.001	-0.001	0.000	0.000	0.000	0.000
199	A	199	LEU	0	0.018	0.029	25.307	-0.003	-0.003	0.000	0.000	0.000	0.000
200	A	200	ILE	0	-0.017	-0.001	28.572	0.003	0.003	0.000	0.000	0.000	0.000
201	A	201	GLY	0	0.010	0.008	26.620	-0.001	-0.001	0.000	0.000	0.000	0.000
202	A	202	VAL	0	-0.002	-0.009	24.681	-0.004	-0.004	0.000	0.000	0.000	0.000
203	A	203	ASN	0	-0.058	-0.022	25.656	0.007	0.007	0.000	0.000	0.000	0.000
204	A	204	VAL	0	0.003	-0.021	20.955	-0.006	-0.006	0.000	0.000	0.000	0.000
205	A	205	GLU	-1	-0.856	-0.931	23.738	-0.006	-0.006	0.000	0.000	0.000	0.000
206	A	206	MLY	1	0.900	0.952	25.358	0.004	0.004	0.000	0.000	0.000	0.000
207	A	207	ASP	-1	-0.798	-0.908	24.815	-0.057	-0.057	0.000	0.000	0.000	0.000
208	A	208	HIS	0	-0.037	-0.027	24.888	-0.009	-0.009	0.000	0.000	0.000	0.000
209	A	209	VAL	0	-0.014	0.009	25.568	-0.002	-0.002	0.000	0.000	0.000	0.000
210	A	210	PHE	0	0.020	0.029	16.993	0.000	0.000	0.000	0.000	0.000	0.000
211	A	211	GLN	0	0.025	-0.005	20.694	-0.013	-0.013	0.000	0.000	0.000	0.000
212	A	212	GLU	-1	-0.809	-0.887	22.088	-0.044	-0.044	0.000	0.000	0.000	0.000
213	A	213	SER	0	-0.042	-0.031	22.416	-0.003	-0.003	0.000	0.000	0.000	0.000
214	A	214	HIS	0	0.032	0.020	16.387	0.004	0.004	0.000	0.000	0.000	0.000
215	A	215	SER	0	-0.055	-0.028	18.057	-0.016	-0.016	0.000	0.000	0.000	0.000
216	A	216	MLY	1	0.819	0.927	19.348	0.063	0.063	0.000	0.000	0.000	0.000
217	A	217	ILE	0	0.031	-0.004	14.285	-0.005	-0.005	0.000	0.000	0.000	0.000
218	A	218	LEU	0	-0.022	-0.007	12.673	-0.012	-0.012	0.000	0.000	0.000	0.000
219	A	219	ASP	-1	-0.902	-0.938	13.823	-0.158	-0.158	0.000	0.000	0.000	0.000
220	A	220	LEU	0	-0.083	-0.039	13.552	0.010	0.010	0.000	0.000	0.000	0.000
221	A	221	ASP	-1	-0.885	-0.958	9.611	-0.259	-0.259	0.000	0.000	0.000	0.000
222	A	222	VAL	0	-0.020	0.009	8.365	0.094	0.094	0.000	0.000	0.000	0.000
223	A	223	ASP	-1	-0.782	-0.879	3.269	0.358	0.934	0.262	-0.184	-0.654	-0.002
224	A	224	GLY	0	-0.009	-0.014	3.617	-1.386	-0.894	0.024	-0.244	-0.272	-0.001
225	A	225	TYR	0	-0.023	-0.010	5.773	0.030	0.030	0.000	0.000	0.000	0.000
226	A	226	ARG	1	0.828	0.916	7.686	-0.042	-0.042	0.000	0.000	0.000	0.000
227	A	227	ILE	0	-0.035	-0.028	9.205	-0.042	-0.042	0.000	0.000	0.000	0.000
228	A	228	ASP	-1	-0.836	-0.925	12.662	0.124	0.124	0.000	0.000	0.000	0.000
229	A	229	HIS	0	0.038	0.022	15.292	-0.005	-0.005	0.000	0.000	0.000	0.000
230	A	230	ILE	0	0.029	0.012	15.289	-0.020	-0.020	0.000	0.000	0.000	0.000
231	A	231	ASP	-1	-0.772	-0.878	17.418	0.154	0.154	0.000	0.000	0.000	0.000
232	A	232	GLY	0	-0.031	0.005	20.529	-0.010	-0.010	0.000	0.000	0.000	0.000
233	A	233	LEU	0	-0.010	-0.015	18.833	-0.013	-0.013	0.000	0.000	0.000	0.000
234	A	234	TYR	0	-0.061	-0.032	22.597	0.009	0.009	0.000	0.000	0.000	0.000
235	A	235	ASP	-1	-0.845	-0.934	23.637	0.018	0.018	0.000	0.000	0.000	0.000
236	A	236	PRO	0	-0.044	-0.015	18.844	-0.009	-0.009	0.000	0.000	0.000	0.000
237	A	237	GLU	-1	-0.842	-0.936	18.461	0.054	0.054	0.000	0.000	0.000	0.000
238	A	238	LYS	1	0.815	0.915	18.594	0.021	0.021	0.000	0.000	0.000	0.000
239	A	239	TYR	0	0.002	-0.014	15.184	-0.021	-0.021	0.000	0.000	0.000	0.000
240	A	240	ILE	0	-0.016	-0.005	13.104	-0.033	-0.033	0.000	0.000	0.000	0.000
241	A	241	ASN	0	-0.007	-0.022	14.453	-0.069	-0.069	0.000	0.000	0.000	0.000
242	A	242	ASP	-1	-0.830	-0.899	16.370	-0.115	-0.115	0.000	0.000	0.000	0.000
243	A	243	LEU	0	-0.010	0.001	12.779	-0.034	-0.034	0.000	0.000	0.000	0.000
244	A	244	ARG	1	0.853	0.918	7.511	0.380	0.380	0.000	0.000	0.000	0.000
245	A	245	SER	0	-0.110	-0.044	12.935	-0.060	-0.060	0.000	0.000	0.000	0.000
246	A	246	ILE	0	-0.018	-0.014	13.963	-0.011	-0.011	0.000	0.000	0.000	0.000
247	A	247	ILE	0	0.003	-0.001	8.432	-0.047	-0.047	0.000	0.000	0.000	0.000
248	A	248	LYS	1	0.890	0.951	8.775	0.138	0.138	0.000	0.000	0.000	0.000
249	A	249	ASN	0	-0.012	-0.014	6.851	0.238	0.238	0.000	0.000	0.000	0.000
250	A	250	MLY	1	0.868	0.970	4.064	-0.142	0.012	-0.001	-0.014	-0.140	0.000
251	A	251	ILE	0	0.015	0.009	1.882	0.478	-1.992	8.913	-1.605	-4.838	-0.007
252	A	252	ILE	0	0.014	0.013	4.750	-0.024	0.080	-0.001	-0.014	-0.089	0.000
253	A	253	ILE	0	-0.035	-0.006	4.821	0.325	0.325	0.000	0.000	0.000	0.000
254	A	254	VAL	0	0.018	0.006	7.781	-0.236	-0.236	0.000	0.000	0.000	0.000
255	A	255	GLU	-1	-0.885	-0.938	11.313	0.277	0.277	0.000	0.000	0.000	0.000
256	A	256	LYS	1	0.819	0.880	13.374	-0.262	-0.262	0.000	0.000	0.000	0.000
257	A	257	ILE	0	0.011	0.018	15.650	0.054	0.054	0.000	0.000	0.000	0.000
258	A	258	LEU	0	-0.042	-0.011	15.554	-0.012	-0.012	0.000	0.000	0.000	0.000
259	A	259	GLY	0	0.072	0.046	19.404	-0.009	-0.009	0.000	0.000	0.000	0.000
260	A	260	PHE	0	0.024	-0.015	21.557	0.022	0.022	0.000	0.000	0.000	0.000
261	A	261	GLN	0	-0.083	-0.044	22.542	0.007	0.007	0.000	0.000	0.000	0.000
262	A	262	GLU	-1	-0.896	-0.928	20.811	0.181	0.181	0.000	0.000	0.000	0.000
263	A	263	GLU	-1	-0.962	-0.975	19.066	0.223	0.223	0.000	0.000	0.000	0.000
264	A	264	LEU	0	-0.008	-0.022	12.897	-0.022	-0.022	0.000	0.000	0.000	0.000
265	A	265	LYS	1	0.964	0.975	17.188	-0.144	-0.144	0.000	0.000	0.000	0.000
266	A	266	LEU	0	-0.003	0.016	15.555	-0.024	-0.024	0.000	0.000	0.000	0.000
267	A	267	ASN	0	0.010	0.008	15.157	0.072	0.072	0.000	0.000	0.000	0.000
268	A	268	SER	0	-0.012	-0.010	10.156	-0.117	-0.117	0.000	0.000	0.000	0.000
269	A	269	ASP	-1	-0.889	-0.935	6.632	0.120	0.120	0.000	0.000	0.000	0.000
270	A	270	GLY	0	-0.027	-0.035	8.411	0.196	0.196	0.000	0.000	0.000	0.000
271	A	271	THR	0	0.016	0.011	9.125	-0.198	-0.198	0.000	0.000	0.000	0.000
272	A	272	THR	0	-0.004	-0.022	8.553	0.307	0.307	0.000	0.000	0.000	0.000
273	A	273	GLY	0	0.033	0.027	9.888	-0.064	-0.064	0.000	0.000	0.000	0.000
274	A	274	TYR	0	0.066	0.021	11.777	-0.061	-0.061	0.000	0.000	0.000	0.000
275	A	275	ASP	-1	-0.819	-0.898	13.627	0.595	0.595	0.000	0.000	0.000	0.000
276	A	276	PHE	0	-0.001	-0.009	13.214	-0.035	-0.035	0.000	0.000	0.000	0.000
277	A	277	LEU	0	-0.049	-0.003	15.054	-0.058	-0.058	0.000	0.000	0.000	0.000
278	A	278	ASN	0	-0.021	-0.041	16.648	-0.059	-0.059	0.000	0.000	0.000	0.000
279	A	279	TYR	0	-0.019	-0.004	18.390	-0.031	-0.031	0.000	0.000	0.000	0.000
280	A	280	SER	0	-0.049	-0.035	17.441	-0.034	-0.034	0.000	0.000	0.000	0.000
281	A	281	ASN	0	-0.002	0.000	19.778	-0.032	-0.032	0.000	0.000	0.000	0.000
282	A	282	LEU	0	-0.027	-0.010	21.981	-0.019	-0.019	0.000	0.000	0.000	0.000
283	A	283	LEU	0	-0.053	-0.016	21.329	-0.011	-0.011	0.000	0.000	0.000	0.000
284	A	284	PHE	0	-0.043	-0.021	21.344	-0.013	-0.013	0.000	0.000	0.000	0.000
285	A	285	ASN	0	0.029	0.032	26.666	-0.014	-0.014	0.000	0.000	0.000	0.000
286	A	286	PHE	0	-0.008	-0.027	29.652	0.001	0.001	0.000	0.000	0.000	0.000
287	A	287	ASN	0	0.013	0.009	33.207	-0.002	-0.002	0.000	0.000	0.000	0.000
288	A	288	GLN	0	0.023	0.020	34.642	0.003	0.003	0.000	0.000	0.000	0.000
289	A	289	GLU	-1	-0.834	-0.931	36.319	0.059	0.059	0.000	0.000	0.000	0.000
290	A	290	ILE	0	0.005	0.011	39.902	-0.002	-0.002	0.000	0.000	0.000	0.000
291	A	291	MET	0	-0.038	-0.018	35.286	-0.003	-0.003	0.000	0.000	0.000	0.000
292	A	292	ASP	-1	-0.821	-0.905	38.471	0.062	0.062	0.000	0.000	0.000	0.000
293	A	293	SER	0	0.017	0.008	39.873	-0.003	-0.003	0.000	0.000	0.000	0.000
294	A	294	ILE	0	-0.069	-0.023	40.514	-0.003	-0.003	0.000	0.000	0.000	0.000
295	A	295	TYR	0	-0.006	-0.004	38.527	-0.001	-0.001	0.000	0.000	0.000	0.000
296	A	296	GLU	-1	-0.921	-0.969	41.164	0.046	0.046	0.000	0.000	0.000	0.000
297	A	297	ASN	0	-0.057	-0.025	43.740	-0.002	-0.002	0.000	0.000	0.000	0.000
298	A	298	PHE	0	-0.045	-0.004	43.216	-0.002	-0.002	0.000	0.000	0.000	0.000
299	A	299	THR	0	-0.069	-0.052	41.453	-0.002	-0.002	0.000	0.000	0.000	0.000
300	A	300	ALA	0	-0.021	-0.018	44.781	-0.001	-0.001	0.000	0.000	0.000	0.000
301	A	301	GLU	-1	-0.975	-1.000	44.353	0.036	0.036	0.000	0.000	0.000	0.000
302	A	302	LYS	1	0.936	0.991	43.223	-0.037	-0.037	0.000	0.000	0.000	0.000
303	A	303	ILE	0	-0.001	0.012	37.585	-0.001	-0.001	0.000	0.000	0.000	0.000
304	A	304	SER	0	0.037	0.014	39.896	0.002	0.002	0.000	0.000	0.000	0.000
305	A	305	ILE	0	0.036	0.009	33.031	-0.001	-0.001	0.000	0.000	0.000	0.000
306	A	306	SER	0	0.056	0.012	35.137	0.002	0.002	0.000	0.000	0.000	0.000
307	A	307	GLU	-1	-0.887	-0.952	36.179	0.055	0.055	0.000	0.000	0.000	0.000
308	A	308	SER	0	-0.078	-0.032	37.149	-0.004	-0.004	0.000	0.000	0.000	0.000
309	A	309	ILE	0	0.021	0.006	31.225	-0.002	-0.002	0.000	0.000	0.000	0.000
310	A	310	MLZ	1	1.011	1.019	34.837	-0.050	-0.050	0.000	0.000	0.000	0.000
311	A	311	LYS	1	0.934	0.950	36.656	-0.047	-0.047	0.000	0.000	0.000	0.000
312	A	312	ILE	0	-0.009	0.006	34.822	-0.003	-0.003	0.000	0.000	0.000	0.000
313	A	313	LYS	1	0.946	0.986	29.994	-0.087	-0.087	0.000	0.000	0.000	0.000
314	A	314	ALA	0	0.022	0.018	35.081	-0.002	-0.002	0.000	0.000	0.000	0.000
315	A	315	GLN	0	-0.028	-0.013	38.472	-0.002	-0.002	0.000	0.000	0.000	0.000
316	A	316	ILE	0	0.017	0.008	32.808	-0.003	-0.003	0.000	0.000	0.000	0.000
317	A	317	ILE	0	-0.030	-0.008	35.068	-0.002	-0.002	0.000	0.000	0.000	0.000
318	A	318	ASP	-1	-0.864	-0.921	36.965	0.032	0.032	0.000	0.000	0.000	0.000
319	A	319	GLU	-1	-0.979	-1.003	38.887	0.034	0.034	0.000	0.000	0.000	0.000
320	A	320	LEU	0	-0.105	-0.049	33.271	-0.002	-0.002	0.000	0.000	0.000	0.000
321	A	321	PHE	0	-0.021	-0.006	31.114	-0.001	-0.001	0.000	0.000	0.000	0.000
322	A	322	SER	0	0.036	0.038	36.356	-0.001	-0.001	0.000	0.000	0.000	0.000
323	A	323	TYR	0	0.022	-0.006	39.241	-0.001	-0.001	0.000	0.000	0.000	0.000
324	A	324	GLU	-1	-0.793	-0.901	34.290	0.028	0.028	0.000	0.000	0.000	0.000
325	A	325	VAL	0	0.024	0.012	35.544	0.000	0.000	0.000	0.000	0.000	0.000
326	A	326	MLZ	1	0.911	0.953	37.754	-0.024	-0.024	0.000	0.000	0.000	0.000
327	A	327	ARG	1	0.818	0.909	36.509	-0.019	-0.019	0.000	0.000	0.000	0.000
328	A	328	LEU	0	0.004	-0.006	33.812	-0.002	-0.002	0.000	0.000	0.000	0.000
329	A	329	ALA	0	0.008	0.015	38.349	0.000	0.000	0.000	0.000	0.000	0.000
330	A	330	SER	0	-0.011	0.001	40.896	-0.001	-0.001	0.000	0.000	0.000	0.000
331	A	331	GLN	0	-0.048	-0.033	37.475	-0.001	-0.001	0.000	0.000	0.000	0.000
332	A	332	LEU	0	-0.028	-0.005	36.960	-0.001	-0.001	0.000	0.000	0.000	0.000
333	A	333	GLY	0	-0.016	0.005	41.020	-0.001	-0.001	0.000	0.000	0.000	0.000
334	A	334	ILE	0	-0.043	-0.016	39.843	0.000	0.000	0.000	0.000	0.000	0.000
335	A	335	SER	0	0.017	0.001	44.181	0.000	0.000	0.000	0.000	0.000	0.000
336	A	336	TYR	0	-0.011	-0.050	40.254	0.002	0.002	0.000	0.000	0.000	0.000
337	A	337	ASP	-1	-0.907	-0.951	41.834	0.031	0.031	0.000	0.000	0.000	0.000
338	A	338	ILE	0	0.017	0.009	41.602	0.002	0.002	0.000	0.000	0.000	0.000
339	A	339	LEU	0	0.007	-0.003	36.516	0.003	0.003	0.000	0.000	0.000	0.000
340	A	340	ARG	1	0.883	0.950	37.627	-0.032	-0.032	0.000	0.000	0.000	0.000
341	A	341	ASP	-1	-0.886	-0.947	37.839	0.043	0.043	0.000	0.000	0.000	0.000
342	A	342	TYR	0	-0.026	-0.019	32.663	0.004	0.004	0.000	0.000	0.000	0.000
343	A	343	LEU	0	-0.010	-0.017	32.323	0.005	0.005	0.000	0.000	0.000	0.000
344	A	344	SER	0	-0.060	-0.040	33.060	0.005	0.005	0.000	0.000	0.000	0.000
345	A	345	CYS	0	-0.146	-0.063	34.927	0.002	0.002	0.000	0.000	0.000	0.000
346	A	346	ILE	0	0.012	0.016	29.365	0.004	0.004	0.000	0.000	0.000	0.000
347	A	347	ASP	-1	-0.940	-0.976	28.757	0.097	0.097	0.000	0.000	0.000	0.000
348	A	348	VAL	0	-0.027	-0.007	24.724	0.011	0.011	0.000	0.000	0.000	0.000
349	A	349	TYR	0	-0.063	-0.084	22.266	-0.009	-0.009	0.000	0.000	0.000	0.000
350	A	350	ARG	1	0.811	0.884	22.245	-0.098	-0.098	0.000	0.000	0.000	0.000
351	A	351	THR	0	0.007	0.023	24.758	0.010	0.010	0.000	0.000	0.000	0.000
352	A	352	TYR	0	-0.022	-0.047	19.967	0.005	0.005	0.000	0.000	0.000	0.000
353	A	353	ALA	0	0.052	0.015	25.418	-0.002	-0.002	0.000	0.000	0.000	0.000
354	A	354	ASN	0	-0.018	-0.011	27.642	-0.002	-0.002	0.000	0.000	0.000	0.000
355	A	355	GLN	0	-0.062	-0.015	27.318	-0.001	-0.001	0.000	0.000	0.000	0.000
356	A	356	ILE	0	0.014	0.005	30.606	0.004	0.004	0.000	0.000	0.000	0.000
357	A	357	VAL	0	0.001	0.011	30.361	0.003	0.003	0.000	0.000	0.000	0.000
358	A	358	LYS	1	0.982	0.971	32.945	-0.051	-0.051	0.000	0.000	0.000	0.000
359	A	359	GLU	-1	-0.917	-0.956	33.716	0.068	0.068	0.000	0.000	0.000	0.000
360	A	361	ASP	-1	-0.802	-0.924	37.141	0.038	0.038	0.000	0.000	0.000	0.000
361	A	362	LYS	1	0.861	0.961	39.169	-0.042	-0.042	0.000	0.000	0.000	0.000
362	A	363	THR	0	-0.076	-0.026	40.245	-0.002	-0.002	0.000	0.000	0.000	0.000
363	A	364	ASN	0	0.044	0.016	41.310	0.000	0.000	0.000	0.000	0.000	0.000
364	A	365	GLU	-1	-0.869	-0.955	42.304	0.030	0.030	0.000	0.000	0.000	0.000
365	A	366	ILE	0	-0.023	-0.014	36.731	-0.002	-0.002	0.000	0.000	0.000	0.000
366	A	367	GLU	-1	-0.827	-0.919	37.233	0.042	0.042	0.000	0.000	0.000	0.000
367	A	368	GLU	-1	-1.010	-1.008	39.034	0.022	0.022	0.000	0.000	0.000	0.000
368	A	369	ALA	0	-0.002	0.003	40.927	-0.003	-0.003	0.000	0.000	0.000	0.000
369	A	370	THR	0	-0.002	-0.001	34.979	-0.002	-0.002	0.000	0.000	0.000	0.000
370	A	371	LYS	1	0.890	0.933	37.983	-0.027	-0.027	0.000	0.000	0.000	0.000
371	A	372	ARG	1	0.852	0.940	39.657	-0.022	-0.022	0.000	0.000	0.000	0.000
372	A	373	ASN	0	-0.015	0.009	39.753	-0.004	-0.004	0.000	0.000	0.000	0.000
373	A	374	PRO	0	0.019	0.009	34.888	0.002	0.002	0.000	0.000	0.000	0.000
374	A	375	GLU	-1	-0.814	-0.911	33.706	0.016	0.016	0.000	0.000	0.000	0.000
375	A	376	ALA	0	0.007	-0.004	33.948	0.002	0.002	0.000	0.000	0.000	0.000
376	A	377	TYR	0	0.025	0.027	30.822	0.002	0.002	0.000	0.000	0.000	0.000
377	A	378	THR	0	0.002	0.002	28.641	0.005	0.005	0.000	0.000	0.000	0.000
378	A	379	LYS	1	0.853	0.918	29.322	-0.014	-0.014	0.000	0.000	0.000	0.000
379	A	380	LEU	0	-0.009	0.004	30.532	0.003	0.003	0.000	0.000	0.000	0.000
380	A	381	GLN	0	0.054	0.006	26.757	0.008	0.008	0.000	0.000	0.000	0.000
381	A	382	GLN	0	-0.013	-0.003	25.940	0.004	0.004	0.000	0.000	0.000	0.000
382	A	383	TYR	0	-0.001	-0.015	26.672	0.001	0.001	0.000	0.000	0.000	0.000
383	A	384	MET	0	-0.050	0.010	27.318	0.004	0.004	0.000	0.000	0.000	0.000
384	A	385	PRO	0	0.031	0.024	23.449	0.003	0.003	0.000	0.000	0.000	0.000
385	A	386	ALA	0	-0.016	0.001	25.450	0.003	0.003	0.000	0.000	0.000	0.000
386	A	387	VAL	0	-0.010	0.000	27.721	-0.002	-0.002	0.000	0.000	0.000	0.000
387	A	388	TYR	0	-0.003	-0.002	25.998	-0.002	-0.002	0.000	0.000	0.000	0.000
388	A	389	ALA	0	0.045	0.021	24.559	0.001	0.001	0.000	0.000	0.000	0.000
389	A	390	MLY	1	0.812	0.899	26.375	-0.058	-0.058	0.000	0.000	0.000	0.000
390	A	391	ALA	0	-0.003	0.021	29.699	-0.004	-0.004	0.000	0.000	0.000	0.000
391	A	392	TYR	0	0.028	-0.005	25.547	-0.007	-0.007	0.000	0.000	0.000	0.000
392	A	393	GLU	-1	-0.836	-0.908	22.855	0.124	0.124	0.000	0.000	0.000	0.000
393	A	394	ASP	-1	-0.817	-0.909	26.778	0.069	0.069	0.000	0.000	0.000	0.000
394	A	395	THR	0	-0.040	-0.012	29.364	-0.007	-0.007	0.000	0.000	0.000	0.000
395	A	396	PHE	0	-0.024	-0.030	31.412	-0.003	-0.003	0.000	0.000	0.000	0.000
396	A	397	LEU	0	0.001	0.029	25.702	-0.002	-0.002	0.000	0.000	0.000	0.000
397	A	398	PHE	0	-0.064	-0.029	29.013	-0.001	-0.001	0.000	0.000	0.000	0.000
398	A	399	ARG	1	0.836	0.909	32.982	-0.053	-0.053	0.000	0.000	0.000	0.000
399	A	400	TYR	0	0.036	0.026	33.159	-0.002	-0.002	0.000	0.000	0.000	0.000
400	A	401	ASN	0	0.011	-0.006	33.472	0.007	0.007	0.000	0.000	0.000	0.000
401	A	402	ARG	1	0.928	0.970	32.768	-0.077	-0.077	0.000	0.000	0.000	0.000
402	A	403	LEU	0	-0.046	-0.026	30.409	0.003	0.003	0.000	0.000	0.000	0.000
403	A	404	ILE	0	0.038	0.013	30.089	0.005	0.005	0.000	0.000	0.000	0.000
404	A	405	SER	0	-0.028	-0.004	26.357	0.001	0.001	0.000	0.000	0.000	0.000
405	A	406	ILE	0	-0.016	-0.009	25.264	0.011	0.011	0.000	0.000	0.000	0.000
406	A	407	ASN	0	-0.050	-0.029	25.837	0.012	0.012	0.000	0.000	0.000	0.000
407	A	408	GLU	-1	-0.713	-0.835	20.760	0.112	0.112	0.000	0.000	0.000	0.000
408	A	409	VAL	0	0.034	0.038	19.262	0.002	0.002	0.000	0.000	0.000	0.000
409	A	410	GLY	0	0.009	-0.009	19.682	0.022	0.022	0.000	0.000	0.000	0.000
410	A	411	SER	0	-0.062	-0.059	20.694	0.012	0.012	0.000	0.000	0.000	0.000
411	A	412	ASP	-1	-0.825	-0.931	23.763	0.122	0.122	0.000	0.000	0.000	0.000
412	A	413	LEU	0	-0.020	-0.019	26.701	-0.001	-0.001	0.000	0.000	0.000	0.000
413	A	414	ARG	1	0.889	0.967	29.159	-0.117	-0.117	0.000	0.000	0.000	0.000
414	A	415	TYR	0	-0.068	-0.018	27.392	-0.002	-0.002	0.000	0.000	0.000	0.000
415	A	416	TYR	0	-0.031	-0.028	29.086	0.001	0.001	0.000	0.000	0.000	0.000
416	A	417	LYS	1	0.972	0.972	27.911	-0.095	-0.095	0.000	0.000	0.000	0.000
417	A	418	ILE	0	-0.029	-0.003	23.779	-0.001	-0.001	0.000	0.000	0.000	0.000
418	A	419	SER	0	0.013	0.008	27.039	0.000	0.000	0.000	0.000	0.000	0.000
419	A	420	PRO	0	0.092	0.013	24.869	0.014	0.014	0.000	0.000	0.000	0.000
420	A	421	ASP	-1	-0.887	-0.938	24.488	0.129	0.129	0.000	0.000	0.000	0.000
421	A	422	GLN	0	0.011	-0.005	24.788	0.009	0.009	0.000	0.000	0.000	0.000
422	A	423	PHE	0	0.008	0.011	17.112	0.025	0.025	0.000	0.000	0.000	0.000
423	A	424	HIS	0	0.053	0.028	20.076	0.052	0.052	0.000	0.000	0.000	0.000
424	A	425	VAL	0	0.008	0.010	20.256	0.023	0.023	0.000	0.000	0.000	0.000
425	A	426	PHE	0	-0.027	-0.005	15.231	0.027	0.027	0.000	0.000	0.000	0.000
426	A	427	ASN	0	0.044	-0.002	15.303	0.117	0.117	0.000	0.000	0.000	0.000
427	A	428	GLN	0	-0.001	0.005	15.697	0.058	0.058	0.000	0.000	0.000	0.000
428	A	429	LYS	1	0.914	0.960	16.747	-0.239	-0.239	0.000	0.000	0.000	0.000
429	A	430	ARG	1	0.849	0.920	11.085	-0.790	-0.790	0.000	0.000	0.000	0.000
430	A	431	ARG	1	0.893	0.958	11.428	-0.087	-0.087	0.000	0.000	0.000	0.000
431	A	432	GLY	0	-0.027	-0.004	9.978	-0.063	-0.063	0.000	0.000	0.000	0.000
432	A	433	LYS	1	0.907	0.955	8.640	-0.596	-0.596	0.000	0.000	0.000	0.000
433	A	434	ILE	0	0.022	0.021	2.684	-1.090	0.149	0.534	-0.600	-1.173	0.000
434	A	435	THR	0	0.047	0.024	5.260	-0.116	-0.047	-0.001	-0.001	-0.066	0.000
435	A	436	LEU	0	0.023	0.017	4.221	0.258	0.396	0.000	-0.018	-0.121	0.000
436	A	437	ASN	0	-0.014	0.014	7.511	-0.186	-0.186	0.000	0.000	0.000	0.000
437	A	438	ALA	0	0.047	0.027	10.345	-0.123	-0.123	0.000	0.000	0.000	0.000
438	A	439	THR	0	0.004	-0.025	12.048	-0.008	-0.008	0.000	0.000	0.000	0.000
439	A	440	SER	0	-0.006	-0.029	14.498	-0.024	-0.024	0.000	0.000	0.000	0.000
440	A	441	THR	0	0.017	0.021	13.537	-0.006	-0.006	0.000	0.000	0.000	0.000
441	A	442	HIS	0	0.035	0.016	14.101	-0.019	-0.019	0.000	0.000	0.000	0.000
442	A	443	ASP	-1	-0.884	-0.949	17.720	0.083	0.083	0.000	0.000	0.000	0.000
443	A	444	THR	0	-0.092	-0.022	17.868	0.005	0.005	0.000	0.000	0.000	0.000
444	A	445	LYS	1	0.893	0.942	20.400	-0.100	-0.100	0.000	0.000	0.000	0.000
445	A	446	PHE	0	0.003	0.005	22.877	-0.014	-0.014	0.000	0.000	0.000	0.000
446	A	447	SER	0	-0.005	-0.006	20.379	0.012	0.012	0.000	0.000	0.000	0.000
447	A	448	GLU	-1	-0.763	-0.886	16.803	0.084	0.084	0.000	0.000	0.000	0.000
448	A	449	ASP	-1	-0.730	-0.872	20.406	0.054	0.054	0.000	0.000	0.000	0.000
449	A	450	VAL	0	-0.046	0.009	23.306	-0.003	-0.003	0.000	0.000	0.000	0.000
450	A	451	ARG	1	0.789	0.882	18.767	-0.132	-0.132	0.000	0.000	0.000	0.000
451	A	452	MET	0	0.004	0.008	22.380	0.000	0.000	0.000	0.000	0.000	0.000
452	A	453	LYS	1	0.834	0.928	25.425	-0.044	-0.044	0.000	0.000	0.000	0.000
453	A	454	ILE	0	0.013	0.005	28.420	-0.003	-0.003	0.000	0.000	0.000	0.000
454	A	455	SER	0	0.008	0.011	27.287	-0.002	-0.002	0.000	0.000	0.000	0.000
455	A	456	VAL	0	-0.017	0.000	29.412	-0.001	-0.001	0.000	0.000	0.000	0.000
456	A	457	LEU	0	0.007	0.000	31.823	-0.003	-0.003	0.000	0.000	0.000	0.000
457	A	458	SER	0	-0.043	-0.019	31.898	-0.001	-0.001	0.000	0.000	0.000	0.000
458	A	459	GLU	-1	-0.768	-0.870	31.024	0.066	0.066	0.000	0.000	0.000	0.000
459	A	460	PHE	0	-0.032	-0.012	35.343	-0.003	-0.003	0.000	0.000	0.000	0.000
460	A	461	PRO	0	0.061	0.025	37.909	-0.002	-0.002	0.000	0.000	0.000	0.000
461	A	462	GLU	-1	-0.871	-0.951	39.889	0.041	0.041	0.000	0.000	0.000	0.000
462	A	463	GLU	-1	-0.883	-0.939	41.469	0.033	0.033	0.000	0.000	0.000	0.000
463	A	464	TRP	0	-0.012	-0.017	37.840	-0.002	-0.002	0.000	0.000	0.000	0.000
464	A	465	LYS	1	0.959	0.979	40.876	-0.037	-0.037	0.000	0.000	0.000	0.000
465	A	466	ASN	0	0.023	0.007	43.579	-0.001	-0.001	0.000	0.000	0.000	0.000
466	A	467	MLZ	1	0.874	0.951	42.106	-0.030	-0.030	0.000	0.000	0.000	0.000
467	A	468	VAL	0	-0.013	0.005	41.211	-0.001	-0.001	0.000	0.000	0.000	0.000
468	A	469	GLU	-1	-0.930	-0.964	43.908	0.030	0.030	0.000	0.000	0.000	0.000
469	A	470	GLU	-1	-0.869	-0.920	47.049	0.025	0.025	0.000	0.000	0.000	0.000
470	A	471	TRP	0	-0.067	-0.066	39.742	0.000	0.000	0.000	0.000	0.000	0.000
471	A	472	HIS	0	-0.032	-0.017	46.514	-0.002	-0.002	0.000	0.000	0.000	0.000
472	A	473	SER	0	-0.023	-0.004	47.893	-0.001	-0.001	0.000	0.000	0.000	0.000
473	A	474	ILE	0	-0.092	-0.027	48.603	-0.001	-0.001	0.000	0.000	0.000	0.000
474	A	475	ILE	0	-0.043	-0.016	45.897	-0.001	-0.001	0.000	0.000	0.000	0.000
475	A	476	ASN	0	0.049	0.038	48.686	0.001	0.001	0.000	0.000	0.000	0.000
476	A	477	PRO	0	-0.038	-0.019	45.997	-0.001	-0.001	0.000	0.000	0.000	0.000
477	A	478	LYS	1	0.895	0.934	48.641	-0.021	-0.021	0.000	0.000	0.000	0.000
478	A	479	VAL	0	0.014	0.026	43.513	0.000	0.000	0.000	0.000	0.000	0.000
479	A	480	SER	0	0.017	0.003	43.065	0.000	0.000	0.000	0.000	0.000	0.000
480	A	481	ARG	1	0.996	0.992	44.058	-0.032	-0.032	0.000	0.000	0.000	0.000
481	A	482	ASN	0	0.041	0.021	38.777	0.002	0.002	0.000	0.000	0.000	0.000
482	A	483	ASP	-1	-0.800	-0.890	39.207	0.041	0.041	0.000	0.000	0.000	0.000
483	A	484	GLU	-1	-0.848	-0.899	39.546	0.031	0.031	0.000	0.000	0.000	0.000
484	A	485	TYR	0	0.013	0.006	37.745	0.002	0.002	0.000	0.000	0.000	0.000
485	A	486	ARG	1	0.926	0.969	30.141	-0.058	-0.058	0.000	0.000	0.000	0.000
486	A	487	TYR	0	0.004	-0.024	35.429	0.002	0.002	0.000	0.000	0.000	0.000
487	A	488	TYR	0	0.000	-0.028	36.723	0.000	0.000	0.000	0.000	0.000	0.000
488	A	489	GLN	0	0.019	0.013	33.196	0.004	0.004	0.000	0.000	0.000	0.000
489	A	490	VAL	0	0.001	0.006	31.684	0.002	0.002	0.000	0.000	0.000	0.000
490	A	491	LEU	0	-0.022	-0.001	32.456	-0.001	-0.001	0.000	0.000	0.000	0.000
491	A	492	VAL	0	0.016	0.003	33.597	-0.002	-0.002	0.000	0.000	0.000	0.000
492	A	493	GLY	0	-0.005	-0.012	30.395	-0.001	-0.001	0.000	0.000	0.000	0.000
493	A	494	SER	0	-0.037	-0.041	29.267	0.000	0.000	0.000	0.000	0.000	0.000
494	A	495	PHE	0	-0.069	-0.021	30.284	-0.003	-0.003	0.000	0.000	0.000	0.000
495	A	496	TYR	0	-0.105	-0.073	28.634	-0.002	-0.002	0.000	0.000	0.000	0.000
496	A	497	GLU	-1	-0.894	-0.935	31.613	0.016	0.016	0.000	0.000	0.000	0.000
497	A	498	GLY	0	0.039	0.028	34.266	-0.002	-0.002	0.000	0.000	0.000	0.000
498	A	499	PHE	0	-0.029	-0.011	37.087	0.001	0.001	0.000	0.000	0.000	0.000
499	A	500	SER	0	0.020	0.012	36.191	-0.001	-0.001	0.000	0.000	0.000	0.000
500	A	501	ASN	0	0.040	-0.016	39.079	0.002	0.002	0.000	0.000	0.000	0.000
501	A	502	ASP	-1	-0.906	-0.942	33.160	0.017	0.017	0.000	0.000	0.000	0.000
502	A	503	PHE	0	0.035	0.013	32.197	0.001	0.001	0.000	0.000	0.000	0.000
503	A	504	MLY	1	0.851	0.906	35.223	-0.016	-0.016	0.000	0.000	0.000	0.000
504	A	505	GLU	-1	-0.867	-0.940	35.955	0.020	0.020	0.000	0.000	0.000	0.000
505	A	506	ARG	1	0.827	0.893	28.183	-0.027	-0.027	0.000	0.000	0.000	0.000
506	A	507	ILE	0	0.000	0.009	33.295	0.003	0.003	0.000	0.000	0.000	0.000
507	A	508	MLZ	1	0.890	0.949	35.102	-0.018	-0.018	0.000	0.000	0.000	0.000
508	A	509	GLN	0	-0.028	-0.008	33.848	0.001	0.001	0.000	0.000	0.000	0.000
509	A	510	HIS	0	0.026	0.023	29.201	0.000	0.000	0.000	0.000	0.000	0.000
510	A	511	MET	0	0.004	0.001	33.070	0.004	0.004	0.000	0.000	0.000	0.000
511	A	512	ILE	0	0.006	0.008	36.146	0.001	0.001	0.000	0.000	0.000	0.000
512	A	513	MLZ	1	0.928	0.968	26.854	-0.047	-0.047	0.000	0.000	0.000	0.000
513	A	514	SER	0	-0.033	-0.029	32.950	0.003	0.003	0.000	0.000	0.000	0.000
514	A	515	VAL	0	-0.002	0.002	34.225	0.002	0.002	0.000	0.000	0.000	0.000
515	A	516	ARG	1	0.768	0.869	36.318	-0.027	-0.027	0.000	0.000	0.000	0.000
516	A	517	GLU	-1	-0.868	-0.920	30.406	0.051	0.051	0.000	0.000	0.000	0.000
517	A	518	ALA	0	0.029	0.025	34.444	0.002	0.002	0.000	0.000	0.000	0.000
518	A	519	MLZ	1	0.866	0.951	35.842	-0.042	-0.042	0.000	0.000	0.000	0.000
519	A	520	ILE	0	-0.013	0.010	39.110	-0.001	-0.001	0.000	0.000	0.000	0.000
520	A	521	ASN	0	0.003	-0.007	41.909	0.000	0.000	0.000	0.000	0.000	0.000
521	A	522	THR	0	0.024	0.000	40.548	-0.003	-0.003	0.000	0.000	0.000	0.000
522	A	523	SER	0	-0.020	-0.002	39.296	0.002	0.002	0.000	0.000	0.000	0.000
523	A	524	TRP	0	0.027	-0.021	33.055	-0.004	-0.004	0.000	0.000	0.000	0.000
524	A	525	ARG	1	0.851	0.914	34.896	-0.036	-0.036	0.000	0.000	0.000	0.000
525	A	526	ASN	0	0.003	0.010	40.891	-0.003	-0.003	0.000	0.000	0.000	0.000
526	A	527	GLN	0	-0.017	0.011	40.789	0.000	0.000	0.000	0.000	0.000	0.000
527	A	528	ASN	0	0.039	0.023	44.053	-0.002	-0.002	0.000	0.000	0.000	0.000
528	A	529	LYS	1	0.989	0.974	46.008	-0.017	-0.017	0.000	0.000	0.000	0.000
529	A	530	GLU	-1	-0.913	-0.953	47.674	0.020	0.020	0.000	0.000	0.000	0.000
530	A	531	TYR	0	-0.033	-0.044	42.425	-0.001	-0.001	0.000	0.000	0.000	0.000
531	A	532	GLU	-1	-0.737	-0.844	41.866	0.027	0.027	0.000	0.000	0.000	0.000
532	A	533	ASN	0	-0.015	-0.012	44.415	0.000	0.000	0.000	0.000	0.000	0.000
533	A	534	ARG	1	0.854	0.912	47.052	-0.020	-0.020	0.000	0.000	0.000	0.000
534	A	535	VAL	0	0.017	0.012	40.234	0.000	0.000	0.000	0.000	0.000	0.000
535	A	536	MET	0	-0.024	-0.019	42.171	0.000	0.000	0.000	0.000	0.000	0.000
536	A	537	GLU	-1	-0.873	-0.914	43.866	0.019	0.019	0.000	0.000	0.000	0.000
537	A	538	LEU	0	-0.012	0.009	41.724	0.000	0.000	0.000	0.000	0.000	0.000
538	A	539	VAL	0	-0.007	-0.003	39.772	0.000	0.000	0.000	0.000	0.000	0.000
539	A	540	GLU	-1	-0.817	-0.903	42.457	0.018	0.018	0.000	0.000	0.000	0.000
540	A	541	GLU	-1	-0.872	-0.926	45.341	0.019	0.019	0.000	0.000	0.000	0.000
541	A	542	THR	0	-0.018	-0.013	42.400	0.000	0.000	0.000	0.000	0.000	0.000
542	A	543	PHE	0	-0.032	-0.011	37.672	0.000	0.000	0.000	0.000	0.000	0.000
543	A	544	THR	0	-0.085	-0.035	43.711	-0.001	-0.001	0.000	0.000	0.000	0.000
544	A	545	ASN	0	0.043	0.036	47.399	-0.001	-0.001	0.000	0.000	0.000	0.000
545	A	546	LYS	1	0.989	0.963	47.768	-0.014	-0.014	0.000	0.000	0.000	0.000
546	A	547	ASP	-1	-0.933	-0.952	48.969	0.019	0.019	0.000	0.000	0.000	0.000
547	A	548	PHE	0	0.020	0.014	41.508	0.001	0.001	0.000	0.000	0.000	0.000
548	A	549	ILE	0	0.010	0.008	43.494	0.001	0.001	0.000	0.000	0.000	0.000
549	A	550	LYS	1	0.883	0.947	44.040	-0.018	-0.018	0.000	0.000	0.000	0.000
550	A	551	SER	0	0.050	0.019	45.272	0.001	0.001	0.000	0.000	0.000	0.000
551	A	552	PHE	0	0.042	0.015	36.614	0.001	0.001	0.000	0.000	0.000	0.000
552	A	553	MET	0	0.002	-0.017	40.302	0.001	0.001	0.000	0.000	0.000	0.000
553	A	554	LYS	1	0.774	0.890	40.497	-0.022	-0.022	0.000	0.000	0.000	0.000
554	A	555	PHE	0	0.024	0.019	37.820	0.000	0.000	0.000	0.000	0.000	0.000
555	A	556	GLU	-1	-0.708	-0.832	34.041	0.034	0.034	0.000	0.000	0.000	0.000
556	A	557	SER	0	-0.005	0.003	35.521	0.001	0.001	0.000	0.000	0.000	0.000
557	A	558	MLY	1	0.866	0.940	35.918	-0.035	-0.035	0.000	0.000	0.000	0.000
558	A	559	ILE	0	-0.016	-0.011	32.652	0.002	0.002	0.000	0.000	0.000	0.000
559	A	560	ARG	1	0.830	0.893	30.889	-0.025	-0.025	0.000	0.000	0.000	0.000
560	A	561	ARG	1	0.909	0.966	30.339	-0.029	-0.029	0.000	0.000	0.000	0.000
561	A	562	ILE	0	0.001	-0.002	30.378	0.002	0.002	0.000	0.000	0.000	0.000
562	A	563	GLY	0	0.039	0.015	28.364	0.005	0.005	0.000	0.000	0.000	0.000
563	A	564	MET	0	-0.032	-0.011	26.016	0.005	0.005	0.000	0.000	0.000	0.000
564	A	565	ILE	0	-0.016	-0.003	25.287	0.002	0.002	0.000	0.000	0.000	0.000
565	A	566	LYS	1	0.768	0.880	25.266	-0.077	-0.077	0.000	0.000	0.000	0.000
566	A	567	SER	0	-0.004	-0.016	21.985	0.013	0.013	0.000	0.000	0.000	0.000
567	A	568	LEU	0	-0.023	-0.005	20.524	0.005	0.005	0.000	0.000	0.000	0.000
568	A	569	SER	0	-0.041	-0.013	20.488	0.002	0.002	0.000	0.000	0.000	0.000
569	A	570	LEU	0	0.025	0.018	17.723	0.016	0.016	0.000	0.000	0.000	0.000
570	A	571	VAL	0	-0.022	-0.009	15.557	0.026	0.026	0.000	0.000	0.000	0.000
571	A	572	ALA	0	0.025	0.001	15.442	0.008	0.008	0.000	0.000	0.000	0.000
572	A	573	LEU	0	-0.002	0.003	16.335	0.015	0.015	0.000	0.000	0.000	0.000
573	A	574	LYS	1	0.852	0.935	11.825	-0.073	-0.073	0.000	0.000	0.000	0.000
574	A	575	ILE	0	-0.009	0.011	11.314	0.079	0.079	0.000	0.000	0.000	0.000
575	A	576	MET	0	-0.028	0.006	12.092	0.011	0.011	0.000	0.000	0.000	0.000
576	A	577	SER	0	-0.031	-0.020	13.379	-0.014	-0.014	0.000	0.000	0.000	0.000
577	A	578	ALA	0	-0.003	0.011	11.506	0.018	0.018	0.000	0.000	0.000	0.000
578	A	579	GLY	0	0.010	0.011	8.425	-0.057	-0.057	0.000	0.000	0.000	0.000
579	A	580	ILE	0	-0.039	-0.028	2.599	-0.681	-0.478	1.995	-0.626	-1.572	0.003
580	A	581	PRO	0	-0.031	-0.002	6.280	-0.038	-0.038	0.000	0.000	0.000	0.000
581	A	582	ASP	-1	-0.797	-0.894	6.858	-0.301	-0.301	0.000	0.000	0.000	0.000
582	A	583	PHE	0	-0.006	-0.009	8.386	0.075	0.075	0.000	0.000	0.000	0.000
583	A	584	TYR	0	0.006	0.013	11.315	-0.053	-0.053	0.000	0.000	0.000	0.000
584	A	585	GLN	0	0.088	0.051	13.842	-0.009	-0.009	0.000	0.000	0.000	0.000
585	A	586	GLY	0	0.032	0.002	15.620	0.022	0.022	0.000	0.000	0.000	0.000
586	A	587	THR	0	-0.099	-0.067	15.384	0.010	0.010	0.000	0.000	0.000	0.000
587	A	588	GLU	-1	-0.744	-0.830	15.815	-0.052	-0.052	0.000	0.000	0.000	0.000
588	A	589	ILE	0	-0.022	-0.009	17.921	0.007	0.007	0.000	0.000	0.000	0.000
589	A	590	TRP	0	-0.022	-0.039	20.996	0.005	0.005	0.000	0.000	0.000	0.000
590	A	591	ARG	1	0.891	0.965	19.475	-0.013	-0.013	0.000	0.000	0.000	0.000
591	A	592	TYR	0	-0.014	0.018	23.041	0.009	0.009	0.000	0.000	0.000	0.000
592	A	593	LEU	0	-0.058	-0.035	20.974	-0.005	-0.005	0.000	0.000	0.000	0.000
593	A	594	LEU	0	0.002	-0.004	24.854	0.008	0.008	0.000	0.000	0.000	0.000
594	A	595	THR	0	-0.006	-0.024	24.794	0.001	0.001	0.000	0.000	0.000	0.000
595	A	596	ASP	-1	-0.892	-0.916	23.294	0.034	0.034	0.000	0.000	0.000	0.000
596	A	597	PRO	0	0.008	-0.024	25.168	0.001	0.001	0.000	0.000	0.000	0.000
597	A	598	ASP	-1	-0.761	-0.856	25.964	0.028	0.028	0.000	0.000	0.000	0.000
598	A	599	ASN	0	-0.006	-0.008	20.980	-0.012	-0.012	0.000	0.000	0.000	0.000
599	A	600	ARG	1	0.844	0.919	20.720	-0.046	-0.046	0.000	0.000	0.000	0.000
600	A	601	VAL	0	-0.009	0.009	22.801	-0.005	-0.005	0.000	0.000	0.000	0.000
601	A	602	PRO	0	-0.002	-0.004	22.708	-0.002	-0.002	0.000	0.000	0.000	0.000
602	A	603	VAL	0	0.007	-0.001	19.250	0.004	0.004	0.000	0.000	0.000	0.000
603	A	604	ASP	-1	-0.886	-0.942	22.250	-0.011	-0.011	0.000	0.000	0.000	0.000
604	A	605	PHE	0	0.034	-0.017	16.879	0.000	0.000	0.000	0.000	0.000	0.000
605	A	606	LYS	1	0.964	1.001	21.983	0.013	0.013	0.000	0.000	0.000	0.000
606	A	607	LYS	1	1.035	1.018	25.020	-0.001	-0.001	0.000	0.000	0.000	0.000
607	A	608	LEU	0	-0.041	-0.025	19.058	0.002	0.002	0.000	0.000	0.000	0.000
608	A	609	HIS	0	-0.041	-0.014	20.333	0.001	0.001	0.000	0.000	0.000	0.000
609	A	610	GLU	-1	-0.899	-0.944	22.984	-0.005	-0.005	0.000	0.000	0.000	0.000
610	A	611	ILE	0	-0.031	-0.019	23.721	0.002	0.002	0.000	0.000	0.000	0.000
611	A	612	LEU	0	0.011	0.005	18.528	0.002	0.002	0.000	0.000	0.000	0.000
612	A	613	GLU	-1	-0.964	-0.977	22.423	-0.008	-0.008	0.000	0.000	0.000	0.000
613	A	614	LYS	1	0.876	0.957	25.147	0.003	0.003	0.000	0.000	0.000	0.000
614	A	615	SER	0	-0.037	-0.044	23.263	0.005	0.005	0.000	0.000	0.000	0.000
615	A	616	MLY	1	0.915	0.967	21.273	0.020	0.020	0.000	0.000	0.000	0.000
616	A	617	LYS	1	0.888	0.944	23.691	-0.002	-0.002	0.000	0.000	0.000	0.000
617	A	618	PHE	0	0.034	0.020	26.507	0.001	0.001	0.000	0.000	0.000	0.000
618	A	619	GLU	-1	-0.832	-0.925	27.782	0.005	0.005	0.000	0.000	0.000	0.000
619	A	620	LYS	1	1.033	1.007	30.694	-0.013	-0.013	0.000	0.000	0.000	0.000
620	A	621	ASN	0	-0.080	-0.048	32.610	0.001	0.001	0.000	0.000	0.000	0.000
621	A	622	MET	0	0.019	0.031	26.269	0.001	0.001	0.000	0.000	0.000	0.000
622	A	623	LEU	0	0.022	0.003	28.430	0.001	0.001	0.000	0.000	0.000	0.000
623	A	624	GLU	-1	-0.979	-0.978	31.400	0.020	0.020	0.000	0.000	0.000	0.000
624	A	625	SER	0	-0.020	-0.010	33.166	0.001	0.001	0.000	0.000	0.000	0.000
625	A	626	MET	0	0.019	0.011	27.389	-0.001	-0.001	0.000	0.000	0.000	0.000
626	A	627	ASP	-1	-0.806	-0.906	28.451	0.024	0.024	0.000	0.000	0.000	0.000
627	A	628	ASP	-1	-0.863	-0.929	29.109	0.011	0.011	0.000	0.000	0.000	0.000
628	A	629	GLY	0	0.009	0.008	25.317	-0.003	-0.003	0.000	0.000	0.000	0.000
629	A	630	ARG	1	0.826	0.900	23.912	-0.010	-0.010	0.000	0.000	0.000	0.000
630	A	631	ILE	0	0.012	0.007	24.101	-0.003	-0.003	0.000	0.000	0.000	0.000
631	A	632	LYS	1	0.780	0.908	18.872	-0.036	-0.036	0.000	0.000	0.000	0.000
632	A	633	MET	0	0.017	0.033	19.627	-0.006	-0.006	0.000	0.000	0.000	0.000
633	A	634	TYR	0	-0.067	-0.042	19.435	-0.011	-0.011	0.000	0.000	0.000	0.000
634	A	635	LEU	0	-0.027	-0.011	17.886	-0.004	-0.004	0.000	0.000	0.000	0.000
635	A	636	THR	0	-0.024	-0.021	14.331	0.004	0.004	0.000	0.000	0.000	0.000
636	A	637	TYR	0	0.040	0.023	15.277	-0.012	-0.012	0.000	0.000	0.000	0.000
637	A	638	MLZ	1	0.920	0.974	16.346	-0.006	-0.006	0.000	0.000	0.000	0.000
638	A	639	LEU	0	0.007	-0.001	15.435	0.000	0.000	0.000	0.000	0.000	0.000
639	A	640	LEU	0	0.021	0.017	9.963	0.005	0.005	0.000	0.000	0.000	0.000
640	A	641	SER	0	-0.051	-0.035	12.416	-0.040	-0.040	0.000	0.000	0.000	0.000
641	A	642	LEU	0	-0.036	-0.010	15.112	0.000	0.000	0.000	0.000	0.000	0.000
642	A	643	ARG	1	0.862	0.916	7.850	-0.358	-0.358	0.000	0.000	0.000	0.000
643	A	644	LYS	1	0.960	0.983	9.978	0.093	0.093	0.000	0.000	0.000	0.000
644	A	645	GLN	0	-0.056	-0.022	10.974	0.029	0.029	0.000	0.000	0.000	0.000
645	A	646	LEU	0	-0.012	0.002	13.074	0.011	0.011	0.000	0.000	0.000	0.000
646	A	647	ALA	0	0.017	0.019	7.461	0.035	0.035	0.000	0.000	0.000	0.000
647	A	648	GLU	-1	-0.909	-0.962	9.146	0.049	0.049	0.000	0.000	0.000	0.000
648	A	649	ASP	-1	-0.881	-0.944	10.086	0.123	0.123	0.000	0.000	0.000	0.000
649	A	650	PHE	0	-0.043	-0.024	10.775	0.045	0.045	0.000	0.000	0.000	0.000
650	A	651	LEU	0	-0.017	0.009	5.355	0.128	0.128	0.000	0.000	0.000	0.000
651	A	652	LYS	1	0.934	0.955	8.437	-0.226	-0.226	0.000	0.000	0.000	0.000
652	A	653	GLY	0	0.044	0.036	11.592	-0.037	-0.037	0.000	0.000	0.000	0.000
653	A	654	GLU	-1	-0.953	-0.997	14.676	0.163	0.163	0.000	0.000	0.000	0.000
654	A	655	TYR	0	-0.023	-0.009	16.745	0.011	0.011	0.000	0.000	0.000	0.000
655	A	656	LYS	1	0.939	0.970	18.629	-0.100	-0.100	0.000	0.000	0.000	0.000
656	A	657	GLY	0	0.022	0.019	22.368	-0.002	-0.002	0.000	0.000	0.000	0.000
657	A	658	LEU	0	-0.053	-0.028	24.027	-0.010	-0.010	0.000	0.000	0.000	0.000
658	A	659	ASP	-1	-0.902	-0.940	27.227	0.089	0.089	0.000	0.000	0.000	0.000
659	A	660	LEU	0	-0.062	-0.035	27.610	-0.007	-0.007	0.000	0.000	0.000	0.000
660	A	661	GLU	-1	-0.879	-0.941	31.182	0.058	0.058	0.000	0.000	0.000	0.000
661	A	662	GLU	-1	-0.907	-0.974	31.759	0.077	0.077	0.000	0.000	0.000	0.000
662	A	663	GLY	0	-0.010	-0.009	30.683	-0.005	-0.005	0.000	0.000	0.000	0.000
663	A	664	LEU	0	-0.018	0.000	28.065	0.000	0.000	0.000	0.000	0.000	0.000
664	A	665	CYS	0	-0.015	0.000	22.319	0.009	0.009	0.000	0.000	0.000	0.000
665	A	666	GLY	0	0.047	0.014	23.917	-0.004	-0.004	0.000	0.000	0.000	0.000
666	A	667	PHE	0	-0.020	-0.010	17.739	0.011	0.011	0.000	0.000	0.000	0.000
667	A	668	ILE	0	-0.012	0.002	21.917	-0.012	-0.012	0.000	0.000	0.000	0.000
668	A	669	ARG	1	0.805	0.899	12.954	-0.291	-0.291	0.000	0.000	0.000	0.000
669	A	670	PHE	0	0.017	-0.017	15.078	-0.026	-0.026	0.000	0.000	0.000	0.000
670	A	671	ASN	0	-0.015	-0.016	18.973	-0.010	-0.010	0.000	0.000	0.000	0.000
671	A	672	LYS	1	0.913	0.963	20.579	-0.050	-0.050	0.000	0.000	0.000	0.000
672	A	673	ILE	0	-0.003	0.011	17.858	-0.010	-0.010	0.000	0.000	0.000	0.000
673	A	674	LEU	0	0.013	0.008	21.370	0.016	0.016	0.000	0.000	0.000	0.000
674	A	675	VAL	0	-0.012	0.008	18.920	-0.009	-0.009	0.000	0.000	0.000	0.000
675	A	676	ILE	0	0.006	0.001	22.305	0.007	0.007	0.000	0.000	0.000	0.000
676	A	677	ILE	0	0.006	0.001	19.801	-0.007	-0.007	0.000	0.000	0.000	0.000
677	A	678	LYS	1	0.848	0.922	24.342	-0.053	-0.053	0.000	0.000	0.000	0.000
678	A	679	THR	0	-0.011	-0.021	24.708	-0.001	-0.001	0.000	0.000	0.000	0.000
679	A	680	LYS	1	0.941	0.987	27.001	-0.065	-0.065	0.000	0.000	0.000	0.000
680	A	681	GLY	0	0.003	-0.016	29.881	-0.003	-0.003	0.000	0.000	0.000	0.000
681	A	682	SER	0	-0.066	-0.059	30.556	-0.004	-0.004	0.000	0.000	0.000	0.000
682	A	683	VAL	0	0.002	0.020	33.501	-0.004	-0.004	0.000	0.000	0.000	0.000
683	A	684	ASN	0	-0.015	0.010	33.219	0.004	0.004	0.000	0.000	0.000	0.000
684	A	685	TYR	0	0.052	0.039	31.946	0.000	0.000	0.000	0.000	0.000	0.000
685	A	686	LYS	1	0.923	0.959	34.199	-0.037	-0.037	0.000	0.000	0.000	0.000
686	A	687	LEU	0	0.020	0.020	30.550	0.001	0.001	0.000	0.000	0.000	0.000
687	A	688	LYS	1	0.886	0.939	34.481	-0.036	-0.036	0.000	0.000	0.000	0.000
688	A	689	LEU	0	-0.025	-0.021	30.999	0.003	0.003	0.000	0.000	0.000	0.000
689	A	690	GLU	-1	-0.908	-0.968	31.511	0.052	0.052	0.000	0.000	0.000	0.000
690	A	691	GLU	-1	-0.951	-0.977	35.046	0.028	0.028	0.000	0.000	0.000	0.000
691	A	692	GLY	0	-0.040	-0.011	37.091	0.000	0.000	0.000	0.000	0.000	0.000
692	A	693	ALA	0	-0.048	-0.022	31.972	-0.001	-0.001	0.000	0.000	0.000	0.000
693	A	694	ILE	0	0.023	0.024	32.673	0.000	0.000	0.000	0.000	0.000	0.000
694	A	695	TYR	0	-0.024	-0.024	27.349	0.004	0.004	0.000	0.000	0.000	0.000
695	A	696	THR	0	0.024	0.016	26.965	-0.004	-0.004	0.000	0.000	0.000	0.000
696	A	697	ASP	-1	-0.806	-0.888	25.930	0.041	0.041	0.000	0.000	0.000	0.000
697	A	698	VAL	0	-0.025	-0.018	20.191	-0.005	-0.005	0.000	0.000	0.000	0.000
698	A	699	LEU	0	-0.045	-0.017	20.577	-0.007	-0.007	0.000	0.000	0.000	0.000
699	A	700	THR	0	-0.008	-0.026	24.194	-0.004	-0.004	0.000	0.000	0.000	0.000
700	A	701	GLY	0	-0.027	-0.009	27.293	-0.003	-0.003	0.000	0.000	0.000	0.000
701	A	702	GLU	-1	-0.893	-0.931	28.727	0.027	0.027	0.000	0.000	0.000	0.000
702	A	703	GLU	-1	-0.900	-0.949	30.412	0.022	0.022	0.000	0.000	0.000	0.000
703	A	704	ILE	0	-0.041	-0.027	29.803	0.001	0.001	0.000	0.000	0.000	0.000
704	A	705	LYS	1	1.016	0.986	32.694	-0.022	-0.022	0.000	0.000	0.000	0.000
705	A	706	LYN	0	0.032	0.038	35.272	0.000	0.000	0.000	0.000	0.000	0.000
706	A	707	GLU	-1	-0.948	-0.983	35.798	0.035	0.035	0.000	0.000	0.000	0.000
707	A	708	VAL	0	0.015	0.024	30.254	-0.002	-0.002	0.000	0.000	0.000	0.000
708	A	709	GLN	0	0.019	0.010	33.597	0.002	0.002	0.000	0.000	0.000	0.000
709	A	710	ILE	0	0.000	-0.005	28.392	0.000	0.000	0.000	0.000	0.000	0.000
710	A	711	ASN	0	-0.004	-0.013	30.937	0.001	0.001	0.000	0.000	0.000	0.000
711	A	712	GLU	-1	-0.834	-0.945	29.504	0.038	0.038	0.000	0.000	0.000	0.000
712	A	713	LEU	0	-0.029	-0.009	24.748	0.001	0.001	0.000	0.000	0.000	0.000
713	A	714	PRO	0	-0.019	0.008	21.717	0.001	0.001	0.000	0.000	0.000	0.000
714	A	715	ARG	1	0.832	0.906	24.496	-0.048	-0.048	0.000	0.000	0.000	0.000
715	A	716	ILE	0	0.003	0.009	19.396	0.010	0.010	0.000	0.000	0.000	0.000
716	A	717	LEU	0	0.023	-0.011	22.586	-0.010	-0.010	0.000	0.000	0.000	0.000
717	A	718	VAL	0	-0.013	0.009	22.876	0.007	0.007	0.000	0.000	0.000	0.000
718	A	719	ARG	1	0.927	0.961	24.478	-0.061	-0.061	0.000	0.000	0.000	0.000
719	A	720	MET	0	-0.023	-0.004	26.654	-0.003	-0.003	0.000	0.000	0.000	0.000

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