FMO DATABASE

FMODB ID: JQ5N9

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

FMO calculation

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

Total energy (hartree)

FMO2-HF: Electronic energy	-20165502.028027
FMO2-HF: Nuclear repulsion	19868696.840101
FMO2-HF: Total energy	-296805.187926
FMO2-MP2: Total energy	-297678.160005

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.
-11.075	-7.587	22.271	-7.822	-17.937	-0.01

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 : 0.029 / q_NPA : 0.021

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	0.003	0.004	3.638	-0.972	1.127	-0.001	-0.980	-1.118	0.004
4	A	4	ALA	0	0.012	0.007	4.973	0.743	0.743	0.000	0.000	0.000	0.000
5	A	5	THR	0	-0.031	-0.027	3.166	-0.798	-0.439	0.031	-0.105	-0.286	0.000
6	A	6	TYR	0	-0.018	-0.041	5.738	0.358	0.358	0.000	0.000	0.000	0.000
7	A	7	ARG	1	0.810	0.908	9.252	-0.229	-0.229	0.000	0.000	0.000	0.000
8	A	8	LEU	0	-0.029	-0.007	11.183	-0.036	-0.036	0.000	0.000	0.000	0.000
9	A	9	GLN	0	-0.001	-0.018	13.979	0.090	0.090	0.000	0.000	0.000	0.000
10	A	10	LEU	0	-0.002	0.001	15.398	-0.027	-0.027	0.000	0.000	0.000	0.000
11	A	11	ASN	0	-0.012	-0.022	18.617	0.002	0.002	0.000	0.000	0.000	0.000
12	A	12	LYS	1	0.922	0.944	22.374	-0.098	-0.098	0.000	0.000	0.000	0.000
13	A	13	ASN	0	-0.077	-0.041	25.183	-0.010	-0.010	0.000	0.000	0.000	0.000
14	A	14	PHE	0	-0.022	0.000	16.851	-0.017	-0.017	0.000	0.000	0.000	0.000
15	A	15	ASN	0	0.019	0.016	20.486	0.025	0.025	0.000	0.000	0.000	0.000
16	A	16	PHE	0	0.049	-0.005	17.445	-0.002	-0.002	0.000	0.000	0.000	0.000
17	A	17	GLY	0	0.037	0.022	19.125	-0.006	-0.006	0.000	0.000	0.000	0.000
18	A	18	ASP	-1	-0.831	-0.908	21.056	0.036	0.036	0.000	0.000	0.000	0.000
19	A	19	VAL	0	-0.026	-0.008	14.541	-0.026	-0.026	0.000	0.000	0.000	0.000
20	A	20	ILE	0	-0.033	-0.029	17.148	-0.029	-0.029	0.000	0.000	0.000	0.000
21	A	21	ASP	-1	-0.879	-0.914	18.330	-0.032	-0.032	0.000	0.000	0.000	0.000
22	A	22	ASN	0	-0.041	-0.038	18.061	-0.035	-0.035	0.000	0.000	0.000	0.000
23	A	23	LEU	0	0.024	0.023	13.331	-0.043	-0.043	0.000	0.000	0.000	0.000
24	A	24	TRP	0	0.039	-0.005	14.983	-0.056	-0.056	0.000	0.000	0.000	0.000
25	A	25	TYR	0	-0.031	-0.026	16.657	-0.031	-0.031	0.000	0.000	0.000	0.000
26	A	26	PHE	0	0.041	0.005	12.192	-0.044	-0.044	0.000	0.000	0.000	0.000
27	A	27	MLZ	1	0.867	0.937	12.542	0.122	0.122	0.000	0.000	0.000	0.000
28	A	28	ASP	-1	-0.905	-0.956	13.600	-0.330	-0.330	0.000	0.000	0.000	0.000
29	A	29	LEU	0	-0.022	-0.009	13.565	-0.026	-0.026	0.000	0.000	0.000	0.000
30	A	30	GLY	0	-0.046	-0.047	12.612	-0.014	-0.014	0.000	0.000	0.000	0.000
31	A	31	VAL	0	-0.020	0.003	7.944	-0.212	-0.212	0.000	0.000	0.000	0.000
32	A	32	SER	0	-0.013	-0.003	4.377	0.092	0.157	-0.001	-0.016	-0.047	0.000
33	A	33	HIS	0	0.009	0.000	2.498	-7.130	-9.177	11.103	-3.110	-5.945	0.001
34	A	34	LEU	0	0.019	0.017	5.494	-0.179	-0.179	0.000	0.000	0.000	0.000
35	A	35	TYR	0	0.004	-0.008	6.654	0.464	0.464	0.000	0.000	0.000	0.000
36	A	36	LEU	0	0.019	0.006	8.308	-0.120	-0.120	0.000	0.000	0.000	0.000
37	A	37	SER	0	0.090	0.042	11.791	0.104	0.104	0.000	0.000	0.000	0.000
38	A	38	PRO	0	-0.058	-0.015	14.639	0.030	0.030	0.000	0.000	0.000	0.000
39	A	39	VAL	0	0.027	0.018	15.752	-0.053	-0.053	0.000	0.000	0.000	0.000
40	A	40	LEU	0	-0.028	0.005	18.187	-0.031	-0.031	0.000	0.000	0.000	0.000
41	A	41	MET	0	-0.041	-0.026	20.705	-0.018	-0.018	0.000	0.000	0.000	0.000
42	A	42	ALA	0	0.043	0.032	23.398	0.005	0.005	0.000	0.000	0.000	0.000
43	A	43	SER	0	-0.095	-0.060	25.369	-0.018	-0.018	0.000	0.000	0.000	0.000
44	A	44	PRO	0	0.007	-0.023	27.937	0.001	0.001	0.000	0.000	0.000	0.000
45	A	45	GLY	0	-0.014	-0.006	28.816	-0.006	-0.006	0.000	0.000	0.000	0.000
46	A	46	SER	0	-0.065	-0.036	24.631	-0.004	-0.004	0.000	0.000	0.000	0.000
47	A	47	ASN	0	-0.042	-0.039	22.894	-0.008	-0.008	0.000	0.000	0.000	0.000
48	A	48	HIS	0	-0.009	-0.011	20.469	0.012	0.012	0.000	0.000	0.000	0.000
49	A	49	GLY	0	0.021	0.026	19.605	0.029	0.029	0.000	0.000	0.000	0.000
50	A	50	TYR	0	0.011	-0.029	15.338	-0.003	-0.003	0.000	0.000	0.000	0.000
51	A	51	ASP	-1	-0.845	-0.876	21.551	0.184	0.184	0.000	0.000	0.000	0.000
52	A	52	VAL	0	0.027	0.007	21.448	-0.017	-0.017	0.000	0.000	0.000	0.000
53	A	53	ILE	0	-0.020	-0.022	24.589	-0.014	-0.014	0.000	0.000	0.000	0.000
54	A	54	ASP	-1	-0.777	-0.871	25.744	0.173	0.173	0.000	0.000	0.000	0.000
55	A	55	HIS	0	0.080	0.048	21.629	-0.010	-0.010	0.000	0.000	0.000	0.000
56	A	56	SER	0	-0.006	0.002	22.642	0.016	0.016	0.000	0.000	0.000	0.000
57	A	57	ARG	1	0.862	0.919	24.461	-0.168	-0.168	0.000	0.000	0.000	0.000
58	A	58	ILE	0	0.030	0.033	18.441	0.013	0.013	0.000	0.000	0.000	0.000
59	A	59	ASN	0	0.021	-0.010	21.682	-0.043	-0.043	0.000	0.000	0.000	0.000
60	A	60	ASP	-1	-0.811	-0.935	23.527	0.153	0.153	0.000	0.000	0.000	0.000
61	A	61	GLU	-1	-0.866	-0.902	25.911	0.103	0.103	0.000	0.000	0.000	0.000
62	A	62	LEU	0	-0.022	0.005	19.446	-0.011	-0.011	0.000	0.000	0.000	0.000
63	A	63	GLY	0	0.059	0.027	22.249	-0.002	-0.002	0.000	0.000	0.000	0.000
64	A	64	GLY	0	0.000	-0.002	23.540	-0.009	-0.009	0.000	0.000	0.000	0.000
65	A	65	GLU	-1	-0.781	-0.908	20.054	0.246	0.246	0.000	0.000	0.000	0.000
66	A	66	LYS	1	0.859	0.937	20.488	-0.131	-0.131	0.000	0.000	0.000	0.000
67	A	67	GLU	-1	-0.736	-0.838	21.249	0.112	0.112	0.000	0.000	0.000	0.000
68	A	68	TYR	0	-0.025	-0.014	13.324	0.016	0.016	0.000	0.000	0.000	0.000
69	A	69	ARG	1	0.822	0.876	16.262	-0.222	-0.222	0.000	0.000	0.000	0.000
70	A	70	ARG	1	0.840	0.903	16.586	-0.091	-0.091	0.000	0.000	0.000	0.000
71	A	71	LEU	0	-0.011	0.009	13.470	-0.017	-0.017	0.000	0.000	0.000	0.000
72	A	72	ILE	0	-0.001	-0.003	11.078	0.000	0.000	0.000	0.000	0.000	0.000
73	A	73	GLU	-1	-0.889	-0.940	12.402	0.256	0.256	0.000	0.000	0.000	0.000
74	A	74	THR	0	-0.051	-0.035	14.492	-0.042	-0.042	0.000	0.000	0.000	0.000
75	A	75	ALA	0	-0.009	-0.009	10.954	-0.053	-0.053	0.000	0.000	0.000	0.000
76	A	76	HIS	1	0.872	0.927	7.162	-0.810	-0.810	0.000	0.000	0.000	0.000
77	A	77	THR	0	-0.046	-0.009	11.247	-0.074	-0.074	0.000	0.000	0.000	0.000
78	A	78	ILE	0	-0.069	-0.026	13.180	-0.049	-0.049	0.000	0.000	0.000	0.000
79	A	79	GLY	0	-0.007	-0.001	10.709	-0.097	-0.097	0.000	0.000	0.000	0.000
80	A	80	LEU	0	-0.061	-0.020	8.346	-0.076	-0.076	0.000	0.000	0.000	0.000
81	A	81	GLY	0	0.023	0.012	5.245	0.250	0.250	0.000	0.000	0.000	0.000
82	A	82	ILE	0	-0.037	-0.045	6.213	-0.739	-0.739	0.000	0.000	0.000	0.000
83	A	83	ILE	0	-0.019	-0.010	2.412	-0.144	0.519	1.251	-0.475	-1.440	0.000
84	A	84	GLN	0	-0.012	-0.015	6.627	-0.511	-0.511	0.000	0.000	0.000	0.000
85	A	85	ASP	-1	-0.730	-0.822	10.149	0.731	0.731	0.000	0.000	0.000	0.000
86	A	86	ILE	0	-0.004	0.002	12.390	-0.110	-0.110	0.000	0.000	0.000	0.000
87	A	87	VAL	0	0.002	-0.012	14.890	0.019	0.019	0.000	0.000	0.000	0.000
88	A	88	PRO	0	0.002	0.011	16.749	-0.051	-0.051	0.000	0.000	0.000	0.000
89	A	89	ASN	0	-0.003	-0.007	19.718	-0.045	-0.045	0.000	0.000	0.000	0.000
90	A	90	HIS	0	0.051	0.033	21.929	-0.032	-0.032	0.000	0.000	0.000	0.000
91	A	91	MET	0	-0.027	0.013	23.923	0.014	0.014	0.000	0.000	0.000	0.000
92	A	92	ALA	0	0.014	0.010	26.559	-0.012	-0.012	0.000	0.000	0.000	0.000
93	A	93	VAL	0	-0.041	-0.010	29.035	-0.003	-0.003	0.000	0.000	0.000	0.000
94	A	94	ASN	0	0.008	-0.016	31.908	-0.010	-0.010	0.000	0.000	0.000	0.000
95	A	95	SER	0	0.082	0.012	33.774	0.002	0.002	0.000	0.000	0.000	0.000
96	A	96	LEU	0	-0.027	-0.009	32.394	-0.003	-0.003	0.000	0.000	0.000	0.000
97	A	97	ASN	0	-0.021	0.006	29.822	0.005	0.005	0.000	0.000	0.000	0.000
98	A	98	TRP	0	0.006	-0.035	29.767	-0.008	-0.008	0.000	0.000	0.000	0.000
99	A	99	ARG	1	0.801	0.894	27.473	-0.197	-0.197	0.000	0.000	0.000	0.000
100	A	100	LEU	0	0.027	0.012	32.599	-0.006	-0.006	0.000	0.000	0.000	0.000
101	A	101	MET	0	-0.038	-0.014	34.295	-0.010	-0.010	0.000	0.000	0.000	0.000
102	A	102	ASP	-1	-0.819	-0.878	36.466	0.102	0.102	0.000	0.000	0.000	0.000
103	A	103	VAL	0	-0.014	-0.001	35.474	-0.005	-0.005	0.000	0.000	0.000	0.000
104	A	104	LEU	0	-0.031	-0.011	37.732	-0.006	-0.006	0.000	0.000	0.000	0.000
105	A	105	MLZ	1	0.865	0.917	40.624	-0.085	-0.085	0.000	0.000	0.000	0.000
106	A	106	MET	0	-0.013	-0.013	41.296	-0.005	-0.005	0.000	0.000	0.000	0.000
107	A	107	GLY	0	0.051	0.037	41.922	-0.003	-0.003	0.000	0.000	0.000	0.000
108	A	108	MLZ	1	0.811	0.889	40.657	-0.084	-0.084	0.000	0.000	0.000	0.000
109	A	109	MLY	1	0.896	0.952	41.641	-0.080	-0.080	0.000	0.000	0.000	0.000
110	A	110	SER	0	0.008	0.005	37.644	0.002	0.002	0.000	0.000	0.000	0.000
111	A	111	MLY	1	0.940	0.959	33.235	-0.128	-0.128	0.000	0.000	0.000	0.000
112	A	112	TYR	0	-0.056	-0.061	30.543	0.002	0.002	0.000	0.000	0.000	0.000
113	A	113	TYR	0	0.035	0.022	33.914	0.006	0.006	0.000	0.000	0.000	0.000
114	A	114	THR	0	-0.002	-0.015	33.497	0.006	0.006	0.000	0.000	0.000	0.000
115	A	115	TYR	0	-0.003	0.000	25.877	0.007	0.007	0.000	0.000	0.000	0.000
116	A	116	PHE	0	0.022	-0.002	29.121	0.016	0.016	0.000	0.000	0.000	0.000
117	A	117	ASP	-1	-0.802	-0.862	30.077	0.167	0.167	0.000	0.000	0.000	0.000
118	A	118	PHE	0	-0.002	-0.013	32.121	-0.004	-0.004	0.000	0.000	0.000	0.000
119	A	119	PHE	0	-0.040	-0.024	35.032	0.001	0.001	0.000	0.000	0.000	0.000
120	A	120	PRO	0	-0.003	-0.018	37.568	-0.005	-0.005	0.000	0.000	0.000	0.000
121	A	121	GLU	-1	-0.768	-0.854	40.368	0.095	0.095	0.000	0.000	0.000	0.000
122	A	122	ASP	-1	-0.764	-0.821	41.849	0.087	0.087	0.000	0.000	0.000	0.000
123	A	123	ASP	-1	-0.877	-0.943	43.279	0.079	0.079	0.000	0.000	0.000	0.000
124	A	124	LYS	1	0.814	0.924	44.893	-0.067	-0.067	0.000	0.000	0.000	0.000
125	A	125	ILE	0	-0.019	-0.015	38.727	0.001	0.001	0.000	0.000	0.000	0.000
126	A	126	ARG	1	0.793	0.862	40.978	-0.093	-0.093	0.000	0.000	0.000	0.000
127	A	127	LEU	0	0.011	-0.010	37.662	0.007	0.007	0.000	0.000	0.000	0.000
128	A	128	PRO	0	-0.007	0.015	38.461	-0.005	-0.005	0.000	0.000	0.000	0.000
129	A	129	ILE	0	0.005	-0.013	37.803	0.003	0.003	0.000	0.000	0.000	0.000
130	A	130	LEU	0	-0.041	0.001	40.364	-0.002	-0.002	0.000	0.000	0.000	0.000
131	A	131	GLY	0	0.014	-0.001	43.508	0.001	0.001	0.000	0.000	0.000	0.000
132	A	132	GLU	-1	-0.836	-0.907	44.490	0.046	0.046	0.000	0.000	0.000	0.000
133	A	133	ASP	-1	-0.761	-0.887	47.316	0.066	0.066	0.000	0.000	0.000	0.000
134	A	134	LEU	0	0.034	0.007	49.225	-0.002	-0.002	0.000	0.000	0.000	0.000
135	A	135	ASP	-1	-0.810	-0.886	50.603	0.048	0.048	0.000	0.000	0.000	0.000
136	A	136	THR	0	-0.021	-0.009	52.175	-0.002	-0.002	0.000	0.000	0.000	0.000
137	A	137	VAL	0	-0.021	-0.010	48.148	-0.001	-0.001	0.000	0.000	0.000	0.000
138	A	138	ILE	0	0.014	0.006	51.372	0.000	0.000	0.000	0.000	0.000	0.000
139	A	139	SER	0	-0.034	-0.010	54.001	-0.001	-0.001	0.000	0.000	0.000	0.000
140	A	140	LYS	1	0.779	0.875	51.677	-0.047	-0.047	0.000	0.000	0.000	0.000
141	A	141	GLY	0	0.005	0.022	54.459	-0.001	-0.001	0.000	0.000	0.000	0.000
142	A	142	LEU	0	-0.075	-0.055	48.594	0.000	0.000	0.000	0.000	0.000	0.000
143	A	143	LEU	0	-0.035	-0.007	47.219	0.002	0.002	0.000	0.000	0.000	0.000
144	A	144	LYS	1	0.937	0.974	49.442	-0.051	-0.051	0.000	0.000	0.000	0.000
145	A	145	ILE	0	0.038	0.023	49.596	0.003	0.003	0.000	0.000	0.000	0.000
146	A	146	VAL	0	-0.024	-0.009	48.570	-0.003	-0.003	0.000	0.000	0.000	0.000
147	A	147	LYS	1	0.905	0.951	50.002	-0.046	-0.046	0.000	0.000	0.000	0.000
148	A	148	ASP	-1	-0.868	-0.924	47.800	0.058	0.058	0.000	0.000	0.000	0.000
149	A	149	GLY	0	-0.054	-0.042	49.284	-0.002	-0.002	0.000	0.000	0.000	0.000
150	A	150	ASP	-1	-0.978	-0.980	43.639	0.071	0.071	0.000	0.000	0.000	0.000
151	A	151	GLU	-1	-0.849	-0.914	46.152	0.074	0.074	0.000	0.000	0.000	0.000
152	A	152	TYR	0	0.000	-0.007	48.882	-0.003	-0.003	0.000	0.000	0.000	0.000
153	A	153	PHE	0	0.027	0.005	42.834	0.004	0.004	0.000	0.000	0.000	0.000
154	A	154	LEU	0	0.009	0.013	45.943	-0.004	-0.004	0.000	0.000	0.000	0.000
155	A	155	GLU	-1	-0.875	-0.940	45.123	0.067	0.067	0.000	0.000	0.000	0.000
156	A	156	TYR	0	0.041	0.020	42.980	-0.003	-0.003	0.000	0.000	0.000	0.000
157	A	157	PHE	0	-0.003	-0.008	42.921	0.004	0.004	0.000	0.000	0.000	0.000
158	A	158	LYS	1	0.941	0.967	36.539	-0.086	-0.086	0.000	0.000	0.000	0.000
159	A	159	TRP	0	-0.048	-0.007	35.859	0.006	0.006	0.000	0.000	0.000	0.000
160	A	160	LYS	1	0.917	0.949	40.446	-0.074	-0.074	0.000	0.000	0.000	0.000
161	A	161	LEU	0	-0.003	0.010	39.850	0.006	0.006	0.000	0.000	0.000	0.000
162	A	162	PRO	0	0.028	0.021	40.883	-0.005	-0.005	0.000	0.000	0.000	0.000
163	A	163	LEU	0	-0.031	0.001	43.856	0.000	0.000	0.000	0.000	0.000	0.000
164	A	164	THR	0	0.004	-0.004	47.059	0.001	0.001	0.000	0.000	0.000	0.000
165	A	165	GLU	-1	-0.916	-0.949	48.271	0.052	0.052	0.000	0.000	0.000	0.000
166	A	166	VAL	0	-0.030	-0.021	51.948	0.001	0.001	0.000	0.000	0.000	0.000
167	A	167	GLY	0	0.049	0.041	54.399	-0.001	-0.001	0.000	0.000	0.000	0.000
168	A	168	ASN	0	-0.093	-0.052	57.548	0.000	0.000	0.000	0.000	0.000	0.000
169	A	169	ASP	-1	-0.746	-0.903	58.101	0.042	0.042	0.000	0.000	0.000	0.000
170	A	170	ILE	0	-0.039	-0.002	53.917	0.002	0.002	0.000	0.000	0.000	0.000
171	A	171	TYR	0	-0.023	-0.039	54.184	0.002	0.002	0.000	0.000	0.000	0.000
172	A	172	ASP	-1	-0.886	-0.945	55.454	0.048	0.048	0.000	0.000	0.000	0.000
173	A	173	THR	0	-0.022	-0.013	51.621	0.001	0.001	0.000	0.000	0.000	0.000
174	A	174	LEU	0	0.000	-0.007	49.385	0.003	0.003	0.000	0.000	0.000	0.000
175	A	175	GLN	0	-0.026	-0.006	50.769	0.005	0.005	0.000	0.000	0.000	0.000
176	A	176	LYS	1	0.858	0.932	52.229	-0.050	-0.050	0.000	0.000	0.000	0.000
177	A	177	GLN	0	-0.039	-0.003	46.859	0.005	0.005	0.000	0.000	0.000	0.000
178	A	178	ASN	0	-0.005	-0.003	44.001	-0.002	-0.002	0.000	0.000	0.000	0.000
179	A	179	TYR	0	-0.048	-0.041	42.394	0.003	0.003	0.000	0.000	0.000	0.000
180	A	180	THR	0	0.005	-0.010	44.052	-0.006	-0.006	0.000	0.000	0.000	0.000
181	A	181	LEU	0	-0.011	0.005	43.325	0.004	0.004	0.000	0.000	0.000	0.000
182	A	182	MET	0	-0.001	0.003	44.121	-0.002	-0.002	0.000	0.000	0.000	0.000
183	A	183	SER	0	-0.029	-0.034	43.848	0.004	0.004	0.000	0.000	0.000	0.000
184	A	184	TRP	0	-0.011	-0.027	38.967	0.001	0.001	0.000	0.000	0.000	0.000
185	A	185	LYS	1	0.918	0.961	40.341	-0.061	-0.061	0.000	0.000	0.000	0.000
186	A	186	ASN	0	-0.057	-0.012	42.755	-0.001	-0.001	0.000	0.000	0.000	0.000
187	A	187	PRO	0	0.040	0.023	39.909	0.004	0.004	0.000	0.000	0.000	0.000
188	A	188	PRO	0	0.055	0.029	36.116	-0.004	-0.004	0.000	0.000	0.000	0.000
189	A	189	SER	0	-0.064	-0.037	38.943	-0.002	-0.002	0.000	0.000	0.000	0.000
190	A	190	TYR	0	-0.032	-0.035	33.152	-0.002	-0.002	0.000	0.000	0.000	0.000
191	A	191	ARG	1	0.855	0.940	25.848	-0.222	-0.222	0.000	0.000	0.000	0.000
192	A	192	ARG	1	0.839	0.914	30.992	-0.113	-0.113	0.000	0.000	0.000	0.000
193	A	193	PHE	0	0.000	0.016	22.599	0.006	0.006	0.000	0.000	0.000	0.000
194	A	194	PHE	0	0.030	-0.017	23.619	-0.011	-0.011	0.000	0.000	0.000	0.000
195	A	195	ASP	-1	-0.789	-0.889	29.142	0.110	0.110	0.000	0.000	0.000	0.000
196	A	196	VAL	0	-0.010	0.003	28.529	-0.011	-0.011	0.000	0.000	0.000	0.000
197	A	197	ASN	0	0.014	-0.009	31.566	0.010	0.010	0.000	0.000	0.000	0.000
198	A	198	THR	0	-0.015	-0.006	32.215	0.001	0.001	0.000	0.000	0.000	0.000
199	A	199	LEU	0	0.011	0.027	26.025	0.005	0.005	0.000	0.000	0.000	0.000
200	A	200	ILE	0	-0.015	-0.004	29.147	-0.007	-0.007	0.000	0.000	0.000	0.000
201	A	201	GLY	0	0.017	0.014	27.114	0.016	0.016	0.000	0.000	0.000	0.000
202	A	202	VAL	0	-0.007	-0.015	24.900	-0.018	-0.018	0.000	0.000	0.000	0.000
203	A	203	ASN	0	-0.065	-0.037	25.841	0.015	0.015	0.000	0.000	0.000	0.000
204	A	204	VAL	0	0.004	-0.020	20.857	-0.005	-0.005	0.000	0.000	0.000	0.000
205	A	205	GLU	-1	-0.812	-0.912	23.729	0.232	0.232	0.000	0.000	0.000	0.000
206	A	206	MLY	1	0.844	0.936	25.331	-0.179	-0.179	0.000	0.000	0.000	0.000
207	A	207	ASP	-1	-0.791	-0.901	25.275	0.214	0.214	0.000	0.000	0.000	0.000
208	A	208	HIS	0	-0.023	-0.019	25.492	0.015	0.015	0.000	0.000	0.000	0.000
209	A	209	VAL	0	-0.011	0.007	25.611	0.002	0.002	0.000	0.000	0.000	0.000
210	A	210	PHE	0	0.020	0.042	17.585	0.013	0.013	0.000	0.000	0.000	0.000
211	A	211	GLN	0	0.021	-0.006	21.443	0.038	0.038	0.000	0.000	0.000	0.000
212	A	212	GLU	-1	-0.796	-0.861	22.764	0.187	0.187	0.000	0.000	0.000	0.000
213	A	213	SER	0	-0.043	-0.041	22.407	0.017	0.017	0.000	0.000	0.000	0.000
214	A	214	HIS	0	0.028	0.020	16.688	0.081	0.081	0.000	0.000	0.000	0.000
215	A	215	SER	0	-0.052	-0.028	18.718	0.019	0.019	0.000	0.000	0.000	0.000
216	A	216	MLY	1	0.814	0.925	19.915	-0.246	-0.246	0.000	0.000	0.000	0.000
217	A	217	ILE	0	0.042	-0.002	14.486	0.002	0.002	0.000	0.000	0.000	0.000
218	A	218	LEU	0	-0.016	0.000	13.573	0.082	0.082	0.000	0.000	0.000	0.000
219	A	219	ASP	-1	-0.864	-0.905	14.349	0.235	0.235	0.000	0.000	0.000	0.000
220	A	220	LEU	0	-0.070	-0.032	14.003	-0.039	-0.039	0.000	0.000	0.000	0.000
221	A	221	ASP	-1	-0.857	-0.946	9.890	0.416	0.416	0.000	0.000	0.000	0.000
222	A	222	VAL	0	-0.017	0.009	8.710	0.039	0.039	0.000	0.000	0.000	0.000
223	A	223	ASP	-1	-0.795	-0.881	3.360	0.947	1.481	0.322	-0.216	-0.640	-0.002
224	A	224	GLY	0	-0.002	-0.010	4.231	0.829	1.438	0.073	-0.254	-0.429	-0.002
225	A	225	TYR	0	-0.025	-0.014	5.785	-0.686	-0.686	0.000	0.000	0.000	0.000
226	A	226	ARG	1	0.756	0.860	7.911	-0.249	-0.249	0.000	0.000	0.000	0.000
227	A	227	ILE	0	-0.035	-0.028	9.852	-0.224	-0.224	0.000	0.000	0.000	0.000
228	A	228	ASP	-1	-0.804	-0.895	13.232	0.391	0.391	0.000	0.000	0.000	0.000
229	A	229	HIS	0	0.020	0.005	16.112	-0.008	-0.008	0.000	0.000	0.000	0.000
230	A	230	ILE	0	0.062	0.027	15.650	-0.031	-0.031	0.000	0.000	0.000	0.000
231	A	231	ASP	-1	-0.748	-0.852	18.158	0.308	0.308	0.000	0.000	0.000	0.000
232	A	232	GLY	0	-0.023	0.011	21.135	-0.039	-0.039	0.000	0.000	0.000	0.000
233	A	233	LEU	0	-0.005	-0.002	19.194	-0.030	-0.030	0.000	0.000	0.000	0.000
234	A	234	TYR	0	-0.059	-0.053	23.048	-0.004	-0.004	0.000	0.000	0.000	0.000
235	A	235	ASP	-1	-0.851	-0.929	23.386	0.252	0.252	0.000	0.000	0.000	0.000
236	A	236	PRO	0	-0.032	-0.013	19.239	0.023	0.023	0.000	0.000	0.000	0.000
237	A	237	GLU	-1	-0.846	-0.933	18.523	0.361	0.361	0.000	0.000	0.000	0.000
238	A	238	LYS	1	0.789	0.882	18.966	-0.232	-0.232	0.000	0.000	0.000	0.000
239	A	239	TYR	0	-0.002	-0.020	15.397	0.039	0.039	0.000	0.000	0.000	0.000
240	A	240	ILE	0	-0.008	-0.005	13.072	0.048	0.048	0.000	0.000	0.000	0.000
241	A	241	ASN	0	-0.014	-0.019	14.790	0.041	0.041	0.000	0.000	0.000	0.000
242	A	242	ASP	-1	-0.812	-0.889	16.611	0.282	0.282	0.000	0.000	0.000	0.000
243	A	243	LEU	0	-0.004	0.011	12.898	-0.006	-0.006	0.000	0.000	0.000	0.000
244	A	244	ARG	1	0.858	0.919	7.781	-1.001	-1.001	0.000	0.000	0.000	0.000
245	A	245	SER	0	-0.084	-0.032	13.145	-0.081	-0.081	0.000	0.000	0.000	0.000
246	A	246	ILE	0	-0.014	-0.005	14.606	-0.057	-0.057	0.000	0.000	0.000	0.000
247	A	247	ILE	0	-0.004	-0.010	9.173	-0.042	-0.042	0.000	0.000	0.000	0.000
248	A	248	LYS	1	0.836	0.911	9.325	-0.232	-0.232	0.000	0.000	0.000	0.000
249	A	249	ASN	0	-0.018	-0.020	6.926	0.221	0.221	0.000	0.000	0.000	0.000
250	A	250	MLY	1	0.846	0.958	4.458	-1.140	-1.014	-0.001	-0.007	-0.118	0.000
251	A	251	ILE	0	0.006	-0.003	2.093	-1.899	-2.044	5.867	-1.337	-4.384	-0.004
252	A	252	ILE	0	0.007	0.009	5.052	-0.207	-0.115	-0.001	-0.012	-0.079	0.000
253	A	253	ILE	0	-0.021	0.004	5.344	-0.179	-0.096	-0.001	-0.003	-0.078	0.000
254	A	254	VAL	0	0.022	0.006	8.464	-0.227	-0.227	0.000	0.000	0.000	0.000
255	A	255	GLU	-1	-0.844	-0.922	11.754	0.425	0.425	0.000	0.000	0.000	0.000
256	A	256	LYS	1	0.800	0.878	13.820	-0.367	-0.367	0.000	0.000	0.000	0.000
257	A	257	ILE	0	0.006	0.016	15.560	0.002	0.002	0.000	0.000	0.000	0.000
258	A	258	LEU	0	-0.040	-0.006	15.293	0.009	0.009	0.000	0.000	0.000	0.000
259	A	259	GLY	0	0.057	0.025	19.018	-0.024	-0.024	0.000	0.000	0.000	0.000
260	A	260	PHE	0	0.028	-0.008	20.885	0.008	0.008	0.000	0.000	0.000	0.000
261	A	261	GLN	0	-0.061	-0.029	21.761	-0.008	-0.008	0.000	0.000	0.000	0.000
262	A	262	GLU	-1	-0.888	-0.921	20.775	0.228	0.228	0.000	0.000	0.000	0.000
263	A	263	GLU	-1	-0.902	-0.940	18.482	0.172	0.172	0.000	0.000	0.000	0.000
264	A	264	LEU	0	0.014	-0.010	12.898	-0.003	-0.003	0.000	0.000	0.000	0.000
265	A	265	LYS	1	0.862	0.917	16.942	-0.219	-0.219	0.000	0.000	0.000	0.000
266	A	266	LEU	0	0.002	0.019	15.891	-0.007	-0.007	0.000	0.000	0.000	0.000
267	A	267	ASN	0	-0.007	0.001	15.410	0.038	0.038	0.000	0.000	0.000	0.000
268	A	268	SER	0	-0.013	-0.013	10.355	0.009	0.009	0.000	0.000	0.000	0.000
269	A	269	ASP	-1	-0.862	-0.909	6.660	1.601	1.601	0.000	0.000	0.000	0.000
270	A	270	GLY	0	-0.014	-0.025	8.107	-0.236	-0.236	0.000	0.000	0.000	0.000
271	A	271	THR	0	0.000	0.006	8.978	0.024	0.024	0.000	0.000	0.000	0.000
272	A	272	THR	0	0.008	-0.018	8.258	0.135	0.135	0.000	0.000	0.000	0.000
273	A	273	GLY	0	0.032	0.026	9.782	-0.170	-0.170	0.000	0.000	0.000	0.000
274	A	274	TYR	0	0.059	0.019	11.085	-0.114	-0.114	0.000	0.000	0.000	0.000
275	A	275	ASP	-1	-0.773	-0.861	12.763	0.189	0.189	0.000	0.000	0.000	0.000
276	A	276	PHE	0	0.018	-0.005	12.328	-0.061	-0.061	0.000	0.000	0.000	0.000
277	A	277	LEU	0	-0.050	0.009	14.299	-0.038	-0.038	0.000	0.000	0.000	0.000
278	A	278	ASN	0	-0.017	-0.037	16.046	-0.035	-0.035	0.000	0.000	0.000	0.000
279	A	279	TYR	0	-0.026	-0.015	17.526	-0.019	-0.019	0.000	0.000	0.000	0.000
280	A	280	SER	0	-0.049	-0.041	16.741	-0.017	-0.017	0.000	0.000	0.000	0.000
281	A	281	ASN	0	-0.018	-0.008	19.060	-0.019	-0.019	0.000	0.000	0.000	0.000
282	A	282	LEU	0	-0.013	-0.001	21.386	-0.003	-0.003	0.000	0.000	0.000	0.000
283	A	283	LEU	0	-0.045	-0.010	20.603	0.000	0.000	0.000	0.000	0.000	0.000
284	A	284	PHE	0	-0.046	-0.023	20.773	-0.007	-0.007	0.000	0.000	0.000	0.000
285	A	285	ASN	0	0.015	0.024	26.100	-0.004	-0.004	0.000	0.000	0.000	0.000
286	A	286	PHE	0	-0.006	-0.023	29.050	0.001	0.001	0.000	0.000	0.000	0.000
287	A	287	ASN	0	0.002	0.000	32.578	0.004	0.004	0.000	0.000	0.000	0.000
288	A	288	GLN	0	-0.011	0.001	33.953	0.002	0.002	0.000	0.000	0.000	0.000
289	A	289	GLU	-1	-0.830	-0.931	35.623	-0.010	-0.010	0.000	0.000	0.000	0.000
290	A	290	ILE	0	0.006	0.007	39.222	0.002	0.002	0.000	0.000	0.000	0.000
291	A	291	MET	0	-0.028	-0.011	34.457	0.001	0.001	0.000	0.000	0.000	0.000
292	A	292	ASP	-1	-0.797	-0.881	37.198	0.011	0.011	0.000	0.000	0.000	0.000
293	A	293	SER	0	0.001	0.000	39.243	0.002	0.002	0.000	0.000	0.000	0.000
294	A	294	ILE	0	-0.024	-0.004	40.098	0.001	0.001	0.000	0.000	0.000	0.000
295	A	295	TYR	0	-0.032	-0.019	37.997	0.002	0.002	0.000	0.000	0.000	0.000
296	A	296	GLU	-1	-0.855	-0.946	40.670	0.015	0.015	0.000	0.000	0.000	0.000
297	A	297	ASN	0	-0.062	-0.028	43.181	0.002	0.002	0.000	0.000	0.000	0.000
298	A	298	PHE	0	-0.017	0.010	42.816	0.001	0.001	0.000	0.000	0.000	0.000
299	A	299	THR	0	-0.026	-0.027	41.027	0.000	0.000	0.000	0.000	0.000	0.000
300	A	300	ALA	0	-0.029	-0.010	44.353	0.002	0.002	0.000	0.000	0.000	0.000
301	A	301	GLU	-1	-0.979	-0.990	43.748	0.027	0.027	0.000	0.000	0.000	0.000
302	A	302	LYS	1	0.862	0.958	42.598	-0.012	-0.012	0.000	0.000	0.000	0.000
303	A	303	ILE	0	0.001	0.005	37.116	0.002	0.002	0.000	0.000	0.000	0.000
304	A	304	SER	0	0.033	0.016	39.188	-0.002	-0.002	0.000	0.000	0.000	0.000
305	A	305	ILE	0	0.037	0.020	32.332	0.004	0.004	0.000	0.000	0.000	0.000
306	A	306	SER	0	0.046	0.010	34.597	0.005	0.005	0.000	0.000	0.000	0.000
307	A	307	GLU	-1	-0.815	-0.916	35.623	0.054	0.054	0.000	0.000	0.000	0.000
308	A	308	SER	0	-0.071	-0.041	36.602	0.001	0.001	0.000	0.000	0.000	0.000
309	A	309	ILE	0	0.015	0.003	30.685	0.003	0.003	0.000	0.000	0.000	0.000
310	A	310	MLZ	1	0.919	0.971	34.511	-0.051	-0.051	0.000	0.000	0.000	0.000
311	A	311	LYS	1	0.946	0.958	36.415	-0.047	-0.047	0.000	0.000	0.000	0.000
312	A	312	ILE	0	-0.010	0.005	34.522	0.000	0.000	0.000	0.000	0.000	0.000
313	A	313	LYS	1	0.901	0.964	30.542	-0.098	-0.098	0.000	0.000	0.000	0.000
314	A	314	ALA	0	0.033	0.024	35.080	0.003	0.003	0.000	0.000	0.000	0.000
315	A	315	GLN	0	-0.043	-0.018	38.532	-0.002	-0.002	0.000	0.000	0.000	0.000
316	A	316	ILE	0	0.013	0.001	32.948	0.000	0.000	0.000	0.000	0.000	0.000
317	A	317	ILE	0	-0.012	0.003	35.179	0.004	0.004	0.000	0.000	0.000	0.000
318	A	318	ASP	-1	-0.858	-0.910	37.268	0.071	0.071	0.000	0.000	0.000	0.000
319	A	319	GLU	-1	-0.908	-0.944	39.001	0.067	0.067	0.000	0.000	0.000	0.000
320	A	320	LEU	0	-0.095	-0.044	33.707	-0.001	-0.001	0.000	0.000	0.000	0.000
321	A	321	PHE	0	-0.026	-0.010	31.566	0.005	0.005	0.000	0.000	0.000	0.000
322	A	322	SER	0	0.041	0.030	36.886	0.000	0.000	0.000	0.000	0.000	0.000
323	A	323	TYR	0	0.009	-0.008	39.901	-0.002	-0.002	0.000	0.000	0.000	0.000
324	A	324	GLU	-1	-0.777	-0.892	35.150	0.113	0.113	0.000	0.000	0.000	0.000
325	A	325	VAL	0	0.021	0.010	36.018	0.002	0.002	0.000	0.000	0.000	0.000
326	A	326	MLZ	1	0.873	0.936	38.311	-0.074	-0.074	0.000	0.000	0.000	0.000
327	A	327	ARG	1	0.779	0.879	37.862	-0.109	-0.109	0.000	0.000	0.000	0.000
328	A	328	LEU	0	0.008	-0.003	34.438	-0.001	-0.001	0.000	0.000	0.000	0.000
329	A	329	ALA	0	0.009	0.019	39.025	-0.001	-0.001	0.000	0.000	0.000	0.000
330	A	330	SER	0	-0.009	0.000	41.445	-0.004	-0.004	0.000	0.000	0.000	0.000
331	A	331	GLN	0	-0.031	-0.027	38.040	0.000	0.000	0.000	0.000	0.000	0.000
332	A	332	LEU	0	-0.024	-0.005	37.385	0.000	0.000	0.000	0.000	0.000	0.000
333	A	333	GLY	0	-0.012	0.006	41.609	-0.003	-0.003	0.000	0.000	0.000	0.000
334	A	334	ILE	0	-0.043	-0.017	40.205	-0.004	-0.004	0.000	0.000	0.000	0.000
335	A	335	SER	0	0.017	0.001	44.642	0.002	0.002	0.000	0.000	0.000	0.000
336	A	336	TYR	0	0.013	-0.038	40.847	0.005	0.005	0.000	0.000	0.000	0.000
337	A	337	ASP	-1	-0.841	-0.914	42.136	0.064	0.064	0.000	0.000	0.000	0.000
338	A	338	ILE	0	0.008	0.010	41.942	0.001	0.001	0.000	0.000	0.000	0.000
339	A	339	LEU	0	0.014	0.002	37.059	0.003	0.003	0.000	0.000	0.000	0.000
340	A	340	ARG	1	0.788	0.877	37.847	-0.061	-0.061	0.000	0.000	0.000	0.000
341	A	341	ASP	-1	-0.851	-0.913	37.951	0.068	0.068	0.000	0.000	0.000	0.000
342	A	342	TYR	0	-0.013	-0.003	32.740	0.000	0.000	0.000	0.000	0.000	0.000
343	A	343	LEU	0	-0.012	-0.016	32.591	0.005	0.005	0.000	0.000	0.000	0.000
344	A	344	SER	0	-0.047	-0.038	33.104	0.004	0.004	0.000	0.000	0.000	0.000
345	A	345	CYS	0	-0.138	-0.063	34.774	-0.008	-0.008	0.000	0.000	0.000	0.000
346	A	346	ILE	0	0.016	0.017	29.321	-0.001	-0.001	0.000	0.000	0.000	0.000
347	A	347	ASP	-1	-0.832	-0.923	28.561	0.091	0.091	0.000	0.000	0.000	0.000
348	A	348	VAL	0	-0.025	-0.003	24.571	0.003	0.003	0.000	0.000	0.000	0.000
349	A	349	TYR	0	-0.051	-0.072	22.317	-0.005	-0.005	0.000	0.000	0.000	0.000
350	A	350	ARG	1	0.813	0.889	22.681	-0.264	-0.264	0.000	0.000	0.000	0.000
351	A	351	THR	0	-0.012	0.011	24.879	0.008	0.008	0.000	0.000	0.000	0.000
352	A	352	TYR	0	-0.009	-0.055	20.525	0.011	0.011	0.000	0.000	0.000	0.000
353	A	353	ALA	0	0.052	0.015	25.773	-0.016	-0.016	0.000	0.000	0.000	0.000
354	A	354	ASN	0	-0.035	-0.029	28.030	-0.005	-0.005	0.000	0.000	0.000	0.000
355	A	355	GLN	0	-0.033	0.004	27.170	-0.002	-0.002	0.000	0.000	0.000	0.000
356	A	356	ILE	0	-0.006	-0.009	30.767	0.004	0.004	0.000	0.000	0.000	0.000
357	A	357	VAL	0	0.018	0.023	30.214	-0.001	-0.001	0.000	0.000	0.000	0.000
358	A	358	LYS	1	0.879	0.898	32.854	-0.084	-0.084	0.000	0.000	0.000	0.000
359	A	359	GLU	-1	-0.905	-0.955	33.522	0.081	0.081	0.000	0.000	0.000	0.000
360	A	361	ASP	-1	-0.769	-0.891	36.985	0.078	0.078	0.000	0.000	0.000	0.000
361	A	362	LYS	1	0.769	0.888	39.126	-0.071	-0.071	0.000	0.000	0.000	0.000
362	A	363	THR	0	-0.045	-0.015	39.907	-0.003	-0.003	0.000	0.000	0.000	0.000
363	A	364	ASN	0	0.014	0.002	41.219	0.000	0.000	0.000	0.000	0.000	0.000
364	A	365	GLU	-1	-0.817	-0.918	42.443	0.066	0.066	0.000	0.000	0.000	0.000
365	A	366	ILE	0	0.019	0.005	37.131	0.002	0.002	0.000	0.000	0.000	0.000
366	A	367	GLU	-1	-0.757	-0.852	37.347	0.085	0.085	0.000	0.000	0.000	0.000
367	A	368	GLU	-1	-0.930	-0.948	39.251	0.064	0.064	0.000	0.000	0.000	0.000
368	A	369	ALA	0	0.010	0.011	41.329	0.000	0.000	0.000	0.000	0.000	0.000
369	A	370	THR	0	-0.005	-0.013	35.338	0.004	0.004	0.000	0.000	0.000	0.000
370	A	371	LYS	1	0.845	0.918	38.395	-0.076	-0.076	0.000	0.000	0.000	0.000
371	A	372	ARG	1	0.793	0.891	40.044	-0.068	-0.068	0.000	0.000	0.000	0.000
372	A	373	ASN	0	-0.017	0.007	40.113	-0.001	-0.001	0.000	0.000	0.000	0.000
373	A	374	PRO	0	0.024	0.008	35.113	0.004	0.004	0.000	0.000	0.000	0.000
374	A	375	GLU	-1	-0.830	-0.902	33.623	0.152	0.152	0.000	0.000	0.000	0.000
375	A	376	ALA	0	0.012	0.003	34.331	0.007	0.007	0.000	0.000	0.000	0.000
376	A	377	TYR	0	0.030	0.024	30.889	0.002	0.002	0.000	0.000	0.000	0.000
377	A	378	THR	0	0.027	0.012	29.078	0.005	0.005	0.000	0.000	0.000	0.000
378	A	379	LYS	1	0.843	0.918	29.859	-0.162	-0.162	0.000	0.000	0.000	0.000
379	A	380	LEU	0	0.001	0.002	31.196	0.006	0.006	0.000	0.000	0.000	0.000
380	A	381	GLN	0	0.013	-0.003	27.253	0.001	0.001	0.000	0.000	0.000	0.000
381	A	382	GLN	0	-0.034	-0.021	26.239	-0.003	-0.003	0.000	0.000	0.000	0.000
382	A	383	TYR	0	0.003	-0.016	27.344	0.007	0.007	0.000	0.000	0.000	0.000
383	A	384	MET	0	-0.053	0.008	27.646	-0.004	-0.004	0.000	0.000	0.000	0.000
384	A	385	PRO	0	0.031	0.023	23.800	-0.009	-0.009	0.000	0.000	0.000	0.000
385	A	386	ALA	0	-0.021	-0.005	25.790	-0.005	-0.005	0.000	0.000	0.000	0.000
386	A	387	VAL	0	-0.005	0.000	28.141	-0.011	-0.011	0.000	0.000	0.000	0.000
387	A	388	TYR	0	0.010	0.007	25.475	-0.011	-0.011	0.000	0.000	0.000	0.000
388	A	389	ALA	0	0.037	0.018	24.796	-0.011	-0.011	0.000	0.000	0.000	0.000
389	A	390	MLY	1	0.803	0.887	26.505	-0.129	-0.129	0.000	0.000	0.000	0.000
390	A	391	ALA	0	0.003	0.019	29.884	-0.011	-0.011	0.000	0.000	0.000	0.000
391	A	392	TYR	0	-0.011	-0.029	24.951	-0.017	-0.017	0.000	0.000	0.000	0.000
392	A	393	GLU	-1	-0.805	-0.893	22.693	0.166	0.166	0.000	0.000	0.000	0.000
393	A	394	ASP	-1	-0.824	-0.906	26.654	0.114	0.114	0.000	0.000	0.000	0.000
394	A	395	THR	0	-0.020	0.003	29.374	-0.007	-0.007	0.000	0.000	0.000	0.000
395	A	396	PHE	0	-0.010	-0.021	30.783	-0.008	-0.008	0.000	0.000	0.000	0.000
396	A	397	LEU	0	0.007	0.032	25.256	-0.009	-0.009	0.000	0.000	0.000	0.000
397	A	398	PHE	0	-0.055	-0.023	29.066	-0.010	-0.010	0.000	0.000	0.000	0.000
398	A	399	ARG	1	0.816	0.897	32.663	-0.057	-0.057	0.000	0.000	0.000	0.000
399	A	400	TYR	0	0.046	0.027	32.470	-0.005	-0.005	0.000	0.000	0.000	0.000
400	A	401	ASN	0	0.017	-0.010	32.996	0.001	0.001	0.000	0.000	0.000	0.000
401	A	402	ARG	1	0.926	0.967	31.917	-0.019	-0.019	0.000	0.000	0.000	0.000
402	A	403	LEU	0	-0.047	-0.025	29.844	0.002	0.002	0.000	0.000	0.000	0.000
403	A	404	ILE	0	0.057	0.021	29.886	0.002	0.002	0.000	0.000	0.000	0.000
404	A	405	SER	0	-0.011	0.005	25.972	0.005	0.005	0.000	0.000	0.000	0.000
405	A	406	ILE	0	-0.032	-0.016	24.855	-0.002	-0.002	0.000	0.000	0.000	0.000
406	A	407	ASN	0	-0.060	-0.042	25.296	0.006	0.006	0.000	0.000	0.000	0.000
407	A	408	GLU	-1	-0.726	-0.845	20.360	0.055	0.055	0.000	0.000	0.000	0.000
408	A	409	VAL	0	0.026	0.011	19.044	0.004	0.004	0.000	0.000	0.000	0.000
409	A	410	GLY	0	0.017	-0.004	19.174	0.000	0.000	0.000	0.000	0.000	0.000
410	A	411	SER	0	-0.018	-0.004	20.214	-0.011	-0.011	0.000	0.000	0.000	0.000
411	A	412	ASP	-1	-0.789	-0.878	23.091	0.085	0.085	0.000	0.000	0.000	0.000
412	A	413	LEU	0	0.003	-0.009	25.987	-0.009	-0.009	0.000	0.000	0.000	0.000
413	A	414	ARG	1	0.731	0.850	28.081	-0.081	-0.081	0.000	0.000	0.000	0.000
414	A	415	TYR	0	-0.049	-0.011	26.564	-0.003	-0.003	0.000	0.000	0.000	0.000
415	A	416	TYR	0	-0.031	-0.028	28.321	0.001	0.001	0.000	0.000	0.000	0.000
416	A	417	LYS	1	0.914	0.943	27.118	0.025	0.025	0.000	0.000	0.000	0.000
417	A	418	ILE	0	-0.043	-0.009	22.878	0.008	0.008	0.000	0.000	0.000	0.000
418	A	419	SER	0	-0.022	-0.033	26.185	-0.007	-0.007	0.000	0.000	0.000	0.000
419	A	420	PRO	0	0.084	0.008	23.977	0.001	0.001	0.000	0.000	0.000	0.000
420	A	421	ASP	-1	-0.820	-0.881	23.513	-0.053	-0.053	0.000	0.000	0.000	0.000
421	A	422	GLN	0	0.006	-0.011	23.903	0.000	0.000	0.000	0.000	0.000	0.000
422	A	423	PHE	0	0.012	0.016	16.260	0.010	0.010	0.000	0.000	0.000	0.000
423	A	424	HIS	0	0.043	0.031	19.096	-0.014	-0.014	0.000	0.000	0.000	0.000
424	A	425	VAL	0	0.001	0.005	19.607	-0.003	-0.003	0.000	0.000	0.000	0.000
425	A	426	PHE	0	-0.028	-0.004	14.278	0.006	0.006	0.000	0.000	0.000	0.000
426	A	427	ASN	0	0.043	0.003	14.483	-0.014	-0.014	0.000	0.000	0.000	0.000
427	A	428	GLN	0	-0.044	-0.022	15.279	-0.025	-0.025	0.000	0.000	0.000	0.000
428	A	429	LYS	1	0.952	0.978	16.726	-0.091	-0.091	0.000	0.000	0.000	0.000
429	A	430	ARG	1	0.803	0.875	10.032	-0.012	-0.012	0.000	0.000	0.000	0.000
430	A	431	ARG	1	0.892	0.967	11.359	0.169	0.169	0.000	0.000	0.000	0.000
431	A	432	GLY	0	-0.008	0.003	10.003	0.066	0.066	0.000	0.000	0.000	0.000
432	A	433	LYS	1	0.881	0.945	8.648	-0.152	-0.152	0.000	0.000	0.000	0.000
433	A	434	ILE	0	0.024	0.018	2.401	-1.427	-0.521	1.139	-0.758	-1.287	-0.002
434	A	435	THR	0	0.054	0.029	5.260	0.773	0.870	-0.001	-0.001	-0.095	0.000
435	A	436	LEU	0	0.003	0.012	4.152	-0.648	-0.506	-0.001	-0.020	-0.122	0.000
436	A	437	ASN	0	-0.039	-0.007	6.710	0.240	0.240	0.000	0.000	0.000	0.000
437	A	438	ALA	0	0.039	0.025	9.697	-0.131	-0.131	0.000	0.000	0.000	0.000
438	A	439	THR	0	0.005	-0.033	11.694	-0.001	-0.001	0.000	0.000	0.000	0.000
439	A	440	SER	0	-0.006	-0.036	14.431	0.035	0.035	0.000	0.000	0.000	0.000
440	A	441	THR	0	0.018	0.013	13.525	-0.026	-0.026	0.000	0.000	0.000	0.000
441	A	442	HIS	0	0.007	0.010	14.451	-0.053	-0.053	0.000	0.000	0.000	0.000
442	A	443	ASP	-1	-0.832	-0.925	17.708	0.223	0.223	0.000	0.000	0.000	0.000
443	A	444	THR	0	-0.085	-0.013	17.672	-0.010	-0.010	0.000	0.000	0.000	0.000
444	A	445	LYS	1	0.868	0.926	20.293	-0.107	-0.107	0.000	0.000	0.000	0.000
445	A	446	PHE	0	0.002	0.006	22.742	-0.006	-0.006	0.000	0.000	0.000	0.000
446	A	447	SER	0	0.012	0.006	20.433	0.007	0.007	0.000	0.000	0.000	0.000
447	A	448	GLU	-1	-0.752	-0.860	16.674	-0.195	-0.195	0.000	0.000	0.000	0.000
448	A	449	ASP	-1	-0.733	-0.858	20.337	-0.131	-0.131	0.000	0.000	0.000	0.000
449	A	450	VAL	0	-0.039	0.008	23.332	0.004	0.004	0.000	0.000	0.000	0.000
450	A	451	ARG	1	0.785	0.880	18.746	0.023	0.023	0.000	0.000	0.000	0.000
451	A	452	MET	0	0.006	0.010	21.911	0.000	0.000	0.000	0.000	0.000	0.000
452	A	453	LYS	1	0.830	0.914	25.205	0.042	0.042	0.000	0.000	0.000	0.000
453	A	454	ILE	0	0.013	0.003	28.243	0.003	0.003	0.000	0.000	0.000	0.000
454	A	455	SER	0	0.008	0.011	26.898	0.001	0.001	0.000	0.000	0.000	0.000
455	A	456	VAL	0	-0.022	-0.003	29.047	0.001	0.001	0.000	0.000	0.000	0.000
456	A	457	LEU	0	0.005	-0.001	31.516	0.001	0.001	0.000	0.000	0.000	0.000
457	A	458	SER	0	-0.046	-0.024	31.404	0.002	0.002	0.000	0.000	0.000	0.000
458	A	459	GLU	-1	-0.756	-0.857	30.628	-0.063	-0.063	0.000	0.000	0.000	0.000
459	A	460	PHE	0	-0.032	-0.009	34.909	-0.002	-0.002	0.000	0.000	0.000	0.000
460	A	461	PRO	0	0.050	0.020	37.473	0.002	0.002	0.000	0.000	0.000	0.000
461	A	462	GLU	-1	-0.846	-0.937	39.453	-0.016	-0.016	0.000	0.000	0.000	0.000
462	A	463	GLU	-1	-0.873	-0.924	41.178	-0.028	-0.028	0.000	0.000	0.000	0.000
463	A	464	TRP	0	-0.007	-0.017	37.451	0.000	0.000	0.000	0.000	0.000	0.000
464	A	465	LYS	1	0.863	0.919	40.579	0.008	0.008	0.000	0.000	0.000	0.000
465	A	466	ASN	0	-0.003	-0.009	43.224	0.003	0.003	0.000	0.000	0.000	0.000
466	A	467	MLZ	1	0.815	0.908	42.093	0.018	0.018	0.000	0.000	0.000	0.000
467	A	468	VAL	0	-0.006	0.010	40.821	0.002	0.002	0.000	0.000	0.000	0.000
468	A	469	GLU	-1	-0.828	-0.897	43.678	-0.002	-0.002	0.000	0.000	0.000	0.000
469	A	470	GLU	-1	-0.798	-0.846	46.901	-0.012	-0.012	0.000	0.000	0.000	0.000
470	A	471	TRP	0	-0.049	-0.057	39.525	0.000	0.000	0.000	0.000	0.000	0.000
471	A	472	HIS	0	-0.042	-0.029	46.406	0.001	0.001	0.000	0.000	0.000	0.000
472	A	473	SER	0	-0.040	-0.021	47.735	0.001	0.001	0.000	0.000	0.000	0.000
473	A	474	ILE	0	-0.097	-0.033	48.616	0.000	0.000	0.000	0.000	0.000	0.000
474	A	475	ILE	0	-0.043	-0.015	45.895	0.001	0.001	0.000	0.000	0.000	0.000
475	A	476	ASN	0	0.049	0.034	48.597	0.000	0.000	0.000	0.000	0.000	0.000
476	A	477	PRO	0	-0.035	-0.014	45.833	0.001	0.001	0.000	0.000	0.000	0.000
477	A	478	LYS	1	0.839	0.899	48.559	-0.013	-0.013	0.000	0.000	0.000	0.000
478	A	479	VAL	0	0.002	0.019	43.197	0.002	0.002	0.000	0.000	0.000	0.000
479	A	480	SER	0	-0.011	-0.030	42.551	-0.002	-0.002	0.000	0.000	0.000	0.000
480	A	481	ARG	1	0.981	0.967	43.826	-0.015	-0.015	0.000	0.000	0.000	0.000
481	A	482	ASN	0	0.032	0.028	38.218	-0.004	-0.004	0.000	0.000	0.000	0.000
482	A	483	ASP	-1	-0.799	-0.871	38.987	0.029	0.029	0.000	0.000	0.000	0.000
483	A	484	GLU	-1	-0.820	-0.880	39.376	0.006	0.006	0.000	0.000	0.000	0.000
484	A	485	TYR	0	0.020	0.010	37.067	-0.003	-0.003	0.000	0.000	0.000	0.000
485	A	486	ARG	1	0.889	0.957	30.135	-0.038	-0.038	0.000	0.000	0.000	0.000
486	A	487	TYR	0	0.012	-0.025	35.266	-0.002	-0.002	0.000	0.000	0.000	0.000
487	A	488	TYR	0	-0.005	-0.029	36.661	-0.004	-0.004	0.000	0.000	0.000	0.000
488	A	489	GLN	0	-0.014	-0.001	32.959	-0.005	-0.005	0.000	0.000	0.000	0.000
489	A	490	VAL	0	0.001	0.002	31.550	-0.004	-0.004	0.000	0.000	0.000	0.000
490	A	491	LEU	0	-0.020	0.005	32.474	-0.004	-0.004	0.000	0.000	0.000	0.000
491	A	492	VAL	0	0.019	0.003	33.572	-0.004	-0.004	0.000	0.000	0.000	0.000
492	A	493	GLY	0	-0.010	-0.011	30.345	-0.006	-0.006	0.000	0.000	0.000	0.000
493	A	494	SER	0	-0.038	-0.042	29.316	-0.006	-0.006	0.000	0.000	0.000	0.000
494	A	495	PHE	0	-0.068	-0.020	30.409	-0.003	-0.003	0.000	0.000	0.000	0.000
495	A	496	TYR	0	-0.080	-0.063	28.391	-0.001	-0.001	0.000	0.000	0.000	0.000
496	A	497	GLU	-1	-0.882	-0.926	31.775	-0.037	-0.037	0.000	0.000	0.000	0.000
497	A	498	GLY	0	0.019	0.018	34.421	0.000	0.000	0.000	0.000	0.000	0.000
498	A	499	PHE	0	-0.027	-0.012	37.215	0.001	0.001	0.000	0.000	0.000	0.000
499	A	500	SER	0	0.017	0.012	36.233	0.003	0.003	0.000	0.000	0.000	0.000
500	A	501	ASN	0	0.046	-0.015	39.148	0.002	0.002	0.000	0.000	0.000	0.000
501	A	502	ASP	-1	-0.909	-0.940	33.311	0.004	0.004	0.000	0.000	0.000	0.000
502	A	503	PHE	0	0.050	0.015	32.366	0.003	0.003	0.000	0.000	0.000	0.000
503	A	504	MLY	1	0.846	0.906	35.289	-0.003	-0.003	0.000	0.000	0.000	0.000
504	A	505	GLU	-1	-0.805	-0.883	36.223	0.025	0.025	0.000	0.000	0.000	0.000
505	A	506	ARG	1	0.835	0.887	28.079	0.007	0.007	0.000	0.000	0.000	0.000
506	A	507	ILE	0	-0.007	0.001	33.406	0.005	0.005	0.000	0.000	0.000	0.000
507	A	508	MLZ	1	0.835	0.910	35.165	-0.016	-0.016	0.000	0.000	0.000	0.000
508	A	509	GLN	0	-0.039	-0.025	33.951	0.007	0.007	0.000	0.000	0.000	0.000
509	A	510	HIS	0	0.029	0.025	29.113	0.007	0.007	0.000	0.000	0.000	0.000
510	A	511	MET	0	-0.002	0.002	33.100	0.004	0.004	0.000	0.000	0.000	0.000
511	A	512	ILE	0	0.010	0.006	36.180	0.002	0.002	0.000	0.000	0.000	0.000
512	A	513	MLZ	1	0.886	0.946	26.884	-0.082	-0.082	0.000	0.000	0.000	0.000
513	A	514	SER	0	-0.026	-0.029	32.947	0.004	0.004	0.000	0.000	0.000	0.000
514	A	515	VAL	0	-0.011	-0.004	34.138	0.002	0.002	0.000	0.000	0.000	0.000
515	A	516	ARG	1	0.741	0.851	36.472	-0.047	-0.047	0.000	0.000	0.000	0.000
516	A	517	GLU	-1	-0.869	-0.918	30.356	0.089	0.089	0.000	0.000	0.000	0.000
517	A	518	ALA	0	0.030	0.026	34.469	0.002	0.002	0.000	0.000	0.000	0.000
518	A	519	MLZ	1	0.813	0.913	36.206	-0.071	-0.071	0.000	0.000	0.000	0.000
519	A	520	ILE	0	-0.022	0.000	39.091	0.000	0.000	0.000	0.000	0.000	0.000
520	A	521	ASN	0	-0.003	-0.009	41.769	-0.001	-0.001	0.000	0.000	0.000	0.000
521	A	522	THR	0	0.017	-0.018	40.509	-0.001	-0.001	0.000	0.000	0.000	0.000
522	A	523	SER	0	-0.024	-0.003	39.424	0.003	0.003	0.000	0.000	0.000	0.000
523	A	524	TRP	0	0.030	-0.020	33.226	-0.004	-0.004	0.000	0.000	0.000	0.000
524	A	525	ARG	1	0.807	0.876	35.154	-0.091	-0.091	0.000	0.000	0.000	0.000
525	A	526	ASN	0	-0.007	0.004	41.251	-0.002	-0.002	0.000	0.000	0.000	0.000
526	A	527	GLN	0	-0.015	0.011	41.287	-0.003	-0.003	0.000	0.000	0.000	0.000
527	A	528	ASN	0	0.029	0.023	44.243	-0.003	-0.003	0.000	0.000	0.000	0.000
528	A	529	LYS	1	0.996	0.975	46.067	-0.032	-0.032	0.000	0.000	0.000	0.000
529	A	530	GLU	-1	-0.906	-0.949	47.727	0.028	0.028	0.000	0.000	0.000	0.000
530	A	531	TYR	0	-0.012	-0.032	42.391	-0.003	-0.003	0.000	0.000	0.000	0.000
531	A	532	GLU	-1	-0.727	-0.815	41.787	0.041	0.041	0.000	0.000	0.000	0.000
532	A	533	ASN	0	-0.023	-0.018	44.434	0.000	0.000	0.000	0.000	0.000	0.000
533	A	534	ARG	1	0.836	0.902	46.935	-0.020	-0.020	0.000	0.000	0.000	0.000
534	A	535	VAL	0	0.016	0.007	40.256	-0.002	-0.002	0.000	0.000	0.000	0.000
535	A	536	MET	0	-0.016	-0.011	42.190	-0.001	-0.001	0.000	0.000	0.000	0.000
536	A	537	GLU	-1	-0.804	-0.867	43.907	0.014	0.014	0.000	0.000	0.000	0.000
537	A	538	LEU	0	-0.012	0.007	41.794	-0.002	-0.002	0.000	0.000	0.000	0.000
538	A	539	VAL	0	-0.002	0.008	39.795	-0.002	-0.002	0.000	0.000	0.000	0.000
539	A	540	GLU	-1	-0.821	-0.904	42.546	0.008	0.008	0.000	0.000	0.000	0.000
540	A	541	GLU	-1	-0.846	-0.895	45.420	0.001	0.001	0.000	0.000	0.000	0.000
541	A	542	THR	0	-0.002	-0.012	42.613	-0.002	-0.002	0.000	0.000	0.000	0.000
542	A	543	PHE	0	-0.032	-0.010	37.700	-0.003	-0.003	0.000	0.000	0.000	0.000
543	A	544	THR	0	-0.086	-0.048	43.831	-0.001	-0.001	0.000	0.000	0.000	0.000
544	A	545	ASN	0	-0.010	0.001	47.519	-0.003	-0.003	0.000	0.000	0.000	0.000
545	A	546	LYS	1	1.001	0.972	47.922	0.004	0.004	0.000	0.000	0.000	0.000
546	A	547	ASP	-1	-0.861	-0.917	49.124	-0.010	-0.010	0.000	0.000	0.000	0.000
547	A	548	PHE	0	0.032	0.026	41.447	-0.001	-0.001	0.000	0.000	0.000	0.000
548	A	549	ILE	0	0.010	0.009	43.811	-0.002	-0.002	0.000	0.000	0.000	0.000
549	A	550	LYS	1	0.798	0.897	44.177	0.009	0.009	0.000	0.000	0.000	0.000
550	A	551	SER	0	0.021	-0.019	45.360	-0.003	-0.003	0.000	0.000	0.000	0.000
551	A	552	PHE	0	0.042	0.016	36.759	-0.002	-0.002	0.000	0.000	0.000	0.000
552	A	553	MET	0	-0.003	-0.015	40.427	-0.002	-0.002	0.000	0.000	0.000	0.000
553	A	554	LYS	1	0.801	0.905	40.602	0.020	0.020	0.000	0.000	0.000	0.000
554	A	555	PHE	0	0.028	0.019	37.443	-0.003	-0.003	0.000	0.000	0.000	0.000
555	A	556	GLU	-1	-0.715	-0.828	34.217	-0.044	-0.044	0.000	0.000	0.000	0.000
556	A	557	SER	0	-0.006	0.003	35.555	-0.005	-0.005	0.000	0.000	0.000	0.000
557	A	558	MLY	1	0.841	0.918	35.976	0.029	0.029	0.000	0.000	0.000	0.000
558	A	559	ILE	0	-0.007	-0.010	32.720	-0.005	-0.005	0.000	0.000	0.000	0.000
559	A	560	ARG	1	0.796	0.866	31.261	0.045	0.045	0.000	0.000	0.000	0.000
560	A	561	ARG	1	0.847	0.906	30.372	0.078	0.078	0.000	0.000	0.000	0.000
561	A	562	ILE	0	0.006	-0.002	30.358	-0.008	-0.008	0.000	0.000	0.000	0.000
562	A	563	GLY	0	0.042	0.016	28.214	-0.006	-0.006	0.000	0.000	0.000	0.000
563	A	564	MET	0	-0.033	-0.006	26.051	-0.010	-0.010	0.000	0.000	0.000	0.000
564	A	565	ILE	0	-0.023	-0.009	25.275	-0.016	-0.016	0.000	0.000	0.000	0.000
565	A	566	LYS	1	0.776	0.885	25.101	0.051	0.051	0.000	0.000	0.000	0.000
566	A	567	SER	0	-0.005	-0.028	21.847	-0.006	-0.006	0.000	0.000	0.000	0.000
567	A	568	LEU	0	-0.026	-0.005	20.429	-0.029	-0.029	0.000	0.000	0.000	0.000
568	A	569	SER	0	-0.047	-0.021	20.350	-0.034	-0.034	0.000	0.000	0.000	0.000
569	A	570	LEU	0	0.024	0.014	17.436	-0.022	-0.022	0.000	0.000	0.000	0.000
570	A	571	VAL	0	-0.019	-0.010	15.588	-0.037	-0.037	0.000	0.000	0.000	0.000
571	A	572	ALA	0	0.025	0.002	15.271	-0.068	-0.068	0.000	0.000	0.000	0.000
572	A	573	LEU	0	-0.007	0.004	15.973	-0.044	-0.044	0.000	0.000	0.000	0.000
573	A	574	LYS	1	0.846	0.927	11.686	0.388	0.388	0.000	0.000	0.000	0.000
574	A	575	ILE	0	-0.005	0.009	10.937	-0.133	-0.133	0.000	0.000	0.000	0.000
575	A	576	MET	0	-0.024	0.002	11.697	-0.082	-0.082	0.000	0.000	0.000	0.000
576	A	577	SER	0	-0.016	-0.012	12.584	0.058	0.058	0.000	0.000	0.000	0.000
577	A	578	ALA	0	-0.017	-0.002	10.977	-0.126	-0.126	0.000	0.000	0.000	0.000
578	A	579	GLY	0	0.013	0.017	7.585	0.099	0.099	0.000	0.000	0.000	0.000
579	A	580	ILE	0	-0.037	-0.020	2.089	-0.470	-0.565	2.492	-0.528	-1.869	-0.005
580	A	581	PRO	0	-0.017	0.010	5.548	0.415	0.415	0.000	0.000	0.000	0.000
581	A	582	ASP	-1	-0.776	-0.867	6.958	-0.802	-0.802	0.000	0.000	0.000	0.000
582	A	583	PHE	0	-0.007	-0.012	8.482	0.153	0.153	0.000	0.000	0.000	0.000
583	A	584	TYR	0	-0.010	-0.001	11.462	0.038	0.038	0.000	0.000	0.000	0.000
584	A	585	GLN	0	0.102	0.055	13.911	-0.023	-0.023	0.000	0.000	0.000	0.000
585	A	586	GLY	0	0.021	0.001	15.631	0.034	0.034	0.000	0.000	0.000	0.000
586	A	587	THR	0	-0.090	-0.054	15.456	-0.003	-0.003	0.000	0.000	0.000	0.000
587	A	588	GLU	-1	-0.736	-0.825	15.985	-0.254	-0.254	0.000	0.000	0.000	0.000
588	A	589	ILE	0	-0.028	-0.012	18.128	0.004	0.004	0.000	0.000	0.000	0.000
589	A	590	TRP	0	-0.022	-0.042	21.201	-0.008	-0.008	0.000	0.000	0.000	0.000
590	A	591	ARG	1	0.880	0.953	19.377	0.063	0.063	0.000	0.000	0.000	0.000
591	A	592	TYR	0	-0.019	0.018	23.217	0.000	0.000	0.000	0.000	0.000	0.000
592	A	593	LEU	0	-0.051	-0.029	21.056	0.006	0.006	0.000	0.000	0.000	0.000
593	A	594	LEU	0	-0.001	-0.008	24.954	-0.001	-0.001	0.000	0.000	0.000	0.000
594	A	595	THR	0	0.000	-0.025	24.841	0.005	0.005	0.000	0.000	0.000	0.000
595	A	596	ASP	-1	-0.849	-0.896	23.245	0.104	0.104	0.000	0.000	0.000	0.000
596	A	597	PRO	0	0.018	-0.012	25.122	0.001	0.001	0.000	0.000	0.000	0.000
597	A	598	ASP	-1	-0.753	-0.838	25.899	0.007	0.007	0.000	0.000	0.000	0.000
598	A	599	ASN	0	-0.015	-0.008	21.136	-0.002	-0.002	0.000	0.000	0.000	0.000
599	A	600	ARG	1	0.806	0.897	20.566	-0.136	-0.136	0.000	0.000	0.000	0.000
600	A	601	VAL	0	-0.006	0.013	22.716	0.004	0.004	0.000	0.000	0.000	0.000
601	A	602	PRO	0	0.000	-0.006	22.585	-0.006	-0.006	0.000	0.000	0.000	0.000
602	A	603	VAL	0	-0.008	-0.006	19.211	-0.009	-0.009	0.000	0.000	0.000	0.000
603	A	604	ASP	-1	-0.870	-0.930	22.208	-0.043	-0.043	0.000	0.000	0.000	0.000
604	A	605	PHE	0	0.033	-0.018	16.907	-0.014	-0.014	0.000	0.000	0.000	0.000
605	A	606	LYS	1	0.874	0.939	21.947	0.025	0.025	0.000	0.000	0.000	0.000
606	A	607	LYS	1	1.005	1.005	24.993	0.057	0.057	0.000	0.000	0.000	0.000
607	A	608	LEU	0	-0.026	-0.020	19.056	-0.007	-0.007	0.000	0.000	0.000	0.000
608	A	609	HIS	0	-0.022	-0.007	20.271	-0.017	-0.017	0.000	0.000	0.000	0.000
609	A	610	GLU	-1	-0.833	-0.902	23.035	-0.090	-0.090	0.000	0.000	0.000	0.000
610	A	611	ILE	0	-0.026	-0.011	23.821	-0.003	-0.003	0.000	0.000	0.000	0.000
611	A	612	LEU	0	0.013	0.014	18.596	-0.007	-0.007	0.000	0.000	0.000	0.000
612	A	613	GLU	-1	-0.968	-0.978	22.588	-0.125	-0.125	0.000	0.000	0.000	0.000
613	A	614	LYS	1	0.792	0.900	25.292	0.099	0.099	0.000	0.000	0.000	0.000
614	A	615	SER	0	-0.028	-0.045	23.430	0.009	0.009	0.000	0.000	0.000	0.000
615	A	616	MLY	1	0.892	0.953	21.417	0.184	0.184	0.000	0.000	0.000	0.000
616	A	617	LYS	1	0.820	0.886	23.948	0.116	0.116	0.000	0.000	0.000	0.000
617	A	618	PHE	0	0.051	0.026	26.863	0.010	0.010	0.000	0.000	0.000	0.000
618	A	619	GLU	-1	-0.804	-0.887	28.121	-0.103	-0.103	0.000	0.000	0.000	0.000
619	A	620	LYS	1	0.883	0.910	31.035	0.077	0.077	0.000	0.000	0.000	0.000
620	A	621	ASN	0	-0.015	-0.018	32.632	-0.002	-0.002	0.000	0.000	0.000	0.000
621	A	622	MET	0	-0.008	0.013	26.846	-0.001	-0.001	0.000	0.000	0.000	0.000
622	A	623	LEU	0	0.013	0.006	29.184	-0.001	-0.001	0.000	0.000	0.000	0.000
623	A	624	GLU	-1	-0.848	-0.893	31.620	-0.072	-0.072	0.000	0.000	0.000	0.000
624	A	625	SER	0	-0.012	-0.002	33.277	0.009	0.009	0.000	0.000	0.000	0.000
625	A	626	MET	0	0.007	0.005	27.990	-0.001	-0.001	0.000	0.000	0.000	0.000
626	A	627	ASP	-1	-0.792	-0.890	28.727	-0.074	-0.074	0.000	0.000	0.000	0.000
627	A	628	ASP	-1	-0.827	-0.894	28.986	-0.108	-0.108	0.000	0.000	0.000	0.000
628	A	629	GLY	0	0.014	0.014	25.541	-0.002	-0.002	0.000	0.000	0.000	0.000
629	A	630	ARG	1	0.822	0.889	24.164	0.097	0.097	0.000	0.000	0.000	0.000
630	A	631	ILE	0	0.008	0.004	24.386	-0.018	-0.018	0.000	0.000	0.000	0.000
631	A	632	LYS	1	0.780	0.901	19.003	0.167	0.167	0.000	0.000	0.000	0.000
632	A	633	MET	0	0.021	0.039	19.794	-0.050	-0.050	0.000	0.000	0.000	0.000
633	A	634	TYR	0	-0.068	-0.064	19.715	-0.041	-0.041	0.000	0.000	0.000	0.000
634	A	635	LEU	0	-0.032	-0.017	17.996	-0.026	-0.026	0.000	0.000	0.000	0.000
635	A	636	THR	0	-0.017	-0.020	14.692	-0.047	-0.047	0.000	0.000	0.000	0.000
636	A	637	TYR	0	0.038	0.026	15.620	-0.060	-0.060	0.000	0.000	0.000	0.000
637	A	638	MLZ	1	0.917	0.978	16.665	0.242	0.242	0.000	0.000	0.000	0.000
638	A	639	LEU	0	0.009	0.001	15.546	-0.020	-0.020	0.000	0.000	0.000	0.000
639	A	640	LEU	0	0.024	0.017	10.315	-0.088	-0.088	0.000	0.000	0.000	0.000
640	A	641	SER	0	-0.054	-0.038	12.767	-0.089	-0.089	0.000	0.000	0.000	0.000
641	A	642	LEU	0	-0.036	-0.008	15.440	-0.006	-0.006	0.000	0.000	0.000	0.000
642	A	643	ARG	1	0.827	0.901	7.032	1.290	1.290	0.000	0.000	0.000	0.000
643	A	644	LYS	1	0.951	0.982	10.273	0.548	0.548	0.000	0.000	0.000	0.000
644	A	645	GLN	0	-0.056	-0.017	11.233	0.025	0.025	0.000	0.000	0.000	0.000
645	A	646	LEU	0	-0.015	-0.005	13.306	0.069	0.069	0.000	0.000	0.000	0.000
646	A	647	ALA	0	0.022	0.025	7.712	-0.002	-0.002	0.000	0.000	0.000	0.000
647	A	648	GLU	-1	-0.886	-0.955	9.171	-0.754	-0.754	0.000	0.000	0.000	0.000
648	A	649	ASP	-1	-0.880	-0.942	10.232	-0.404	-0.404	0.000	0.000	0.000	0.000
649	A	650	PHE	0	-0.019	-0.021	10.604	0.081	0.081	0.000	0.000	0.000	0.000
650	A	651	LEU	0	-0.018	0.016	5.250	0.118	0.118	0.000	0.000	0.000	0.000
651	A	652	LYS	1	0.905	0.940	7.658	0.382	0.382	0.000	0.000	0.000	0.000
652	A	653	GLY	0	0.016	0.019	11.610	0.078	0.078	0.000	0.000	0.000	0.000
653	A	654	GLU	-1	-0.885	-0.939	14.697	-0.153	-0.153	0.000	0.000	0.000	0.000
654	A	655	TYR	0	0.019	0.003	16.046	-0.039	-0.039	0.000	0.000	0.000	0.000
655	A	656	LYS	1	0.826	0.893	18.485	0.177	0.177	0.000	0.000	0.000	0.000
656	A	657	GLY	0	0.032	0.019	22.108	-0.012	-0.012	0.000	0.000	0.000	0.000
657	A	658	LEU	0	-0.050	-0.025	23.419	0.007	0.007	0.000	0.000	0.000	0.000
658	A	659	ASP	-1	-0.915	-0.947	26.514	-0.061	-0.061	0.000	0.000	0.000	0.000
659	A	660	LEU	0	-0.046	-0.027	27.030	-0.004	-0.004	0.000	0.000	0.000	0.000
660	A	661	GLU	-1	-0.856	-0.933	30.396	-0.060	-0.060	0.000	0.000	0.000	0.000
661	A	662	GLU	-1	-0.807	-0.916	31.040	-0.046	-0.046	0.000	0.000	0.000	0.000
662	A	663	GLY	0	0.001	0.003	30.017	0.001	0.001	0.000	0.000	0.000	0.000
663	A	664	LEU	0	-0.010	0.006	27.481	-0.010	-0.010	0.000	0.000	0.000	0.000
664	A	665	CYS	0	-0.018	-0.003	21.754	0.007	0.007	0.000	0.000	0.000	0.000
665	A	666	GLY	0	0.053	0.020	23.238	-0.013	-0.013	0.000	0.000	0.000	0.000
666	A	667	PHE	0	-0.026	-0.015	16.825	0.011	0.011	0.000	0.000	0.000	0.000
667	A	668	ILE	0	0.001	0.006	21.467	-0.014	-0.014	0.000	0.000	0.000	0.000
668	A	669	ARG	1	0.794	0.896	12.351	0.430	0.430	0.000	0.000	0.000	0.000
669	A	670	PHE	0	-0.004	-0.031	14.828	0.011	0.011	0.000	0.000	0.000	0.000
670	A	671	ASN	0	0.000	0.002	18.996	0.008	0.008	0.000	0.000	0.000	0.000
671	A	672	LYS	1	0.931	0.971	19.861	0.309	0.309	0.000	0.000	0.000	0.000
672	A	673	ILE	0	-0.001	0.012	17.441	0.004	0.004	0.000	0.000	0.000	0.000
673	A	674	LEU	0	0.027	0.016	20.924	-0.001	-0.001	0.000	0.000	0.000	0.000
674	A	675	VAL	0	-0.014	0.007	18.350	-0.011	-0.011	0.000	0.000	0.000	0.000
675	A	676	ILE	0	0.006	-0.003	21.785	0.018	0.018	0.000	0.000	0.000	0.000
676	A	677	ILE	0	-0.011	-0.004	19.285	-0.008	-0.008	0.000	0.000	0.000	0.000
677	A	678	LYS	1	0.865	0.945	23.866	0.105	0.105	0.000	0.000	0.000	0.000
678	A	679	THR	0	-0.003	-0.016	24.164	-0.007	-0.007	0.000	0.000	0.000	0.000
679	A	680	LYS	1	0.887	0.948	26.471	0.058	0.058	0.000	0.000	0.000	0.000
680	A	681	GLY	0	0.006	-0.014	29.561	-0.005	-0.005	0.000	0.000	0.000	0.000
681	A	682	SER	0	-0.073	-0.065	30.231	-0.002	-0.002	0.000	0.000	0.000	0.000
682	A	683	VAL	0	-0.005	0.013	33.127	0.003	0.003	0.000	0.000	0.000	0.000
683	A	684	ASN	0	-0.017	0.000	32.846	-0.011	-0.011	0.000	0.000	0.000	0.000
684	A	685	TYR	0	0.026	0.020	31.638	0.004	0.004	0.000	0.000	0.000	0.000
685	A	686	LYS	1	0.847	0.908	33.801	0.068	0.068	0.000	0.000	0.000	0.000
686	A	687	LEU	0	0.013	0.013	29.959	0.003	0.003	0.000	0.000	0.000	0.000
687	A	688	LYS	1	0.842	0.896	33.945	0.070	0.070	0.000	0.000	0.000	0.000
688	A	689	LEU	0	-0.034	-0.025	30.360	-0.003	-0.003	0.000	0.000	0.000	0.000
689	A	690	GLU	-1	-0.802	-0.900	30.287	-0.119	-0.119	0.000	0.000	0.000	0.000
690	A	691	GLU	-1	-0.940	-0.974	34.669	-0.072	-0.072	0.000	0.000	0.000	0.000
691	A	692	GLY	0	-0.042	-0.014	36.959	-0.001	-0.001	0.000	0.000	0.000	0.000
692	A	693	ALA	0	-0.047	-0.020	31.784	-0.004	-0.004	0.000	0.000	0.000	0.000
693	A	694	ILE	0	0.009	0.016	32.425	0.003	0.003	0.000	0.000	0.000	0.000
694	A	695	TYR	0	-0.039	-0.041	26.944	-0.013	-0.013	0.000	0.000	0.000	0.000
695	A	696	THR	0	0.018	0.012	26.821	0.008	0.008	0.000	0.000	0.000	0.000
696	A	697	ASP	-1	-0.790	-0.876	25.921	-0.209	-0.209	0.000	0.000	0.000	0.000
697	A	698	VAL	0	-0.018	-0.016	20.188	0.001	0.001	0.000	0.000	0.000	0.000
698	A	699	LEU	0	-0.035	-0.006	20.658	-0.010	-0.010	0.000	0.000	0.000	0.000
699	A	700	THR	0	-0.010	-0.031	24.310	0.004	0.004	0.000	0.000	0.000	0.000
700	A	701	GLY	0	-0.020	-0.004	27.374	0.010	0.010	0.000	0.000	0.000	0.000
701	A	702	GLU	-1	-0.863	-0.879	28.850	-0.125	-0.125	0.000	0.000	0.000	0.000
702	A	703	GLU	-1	-0.841	-0.899	30.358	-0.118	-0.118	0.000	0.000	0.000	0.000
703	A	704	ILE	0	-0.029	-0.025	29.549	0.007	0.007	0.000	0.000	0.000	0.000
704	A	705	LYS	1	0.936	0.931	32.468	0.098	0.098	0.000	0.000	0.000	0.000
705	A	706	LYN	0	0.054	0.057	34.946	0.004	0.004	0.000	0.000	0.000	0.000
706	A	707	GLU	-1	-0.827	-0.891	35.346	-0.073	-0.073	0.000	0.000	0.000	0.000
707	A	708	VAL	0	0.012	0.017	29.955	-0.003	-0.003	0.000	0.000	0.000	0.000
708	A	709	GLN	0	-0.010	-0.001	33.240	0.007	0.007	0.000	0.000	0.000	0.000
709	A	710	ILE	0	0.000	-0.007	28.043	-0.009	-0.009	0.000	0.000	0.000	0.000
710	A	711	ASN	0	0.001	-0.016	30.731	0.006	0.006	0.000	0.000	0.000	0.000
711	A	712	GLU	-1	-0.783	-0.893	29.576	-0.095	-0.095	0.000	0.000	0.000	0.000
712	A	713	LEU	0	-0.027	-0.010	24.386	-0.007	-0.007	0.000	0.000	0.000	0.000
713	A	714	PRO	0	-0.018	0.008	21.582	0.009	0.009	0.000	0.000	0.000	0.000
714	A	715	ARG	1	0.806	0.875	24.254	0.139	0.139	0.000	0.000	0.000	0.000
715	A	716	ILE	0	-0.004	0.007	19.246	-0.007	-0.007	0.000	0.000	0.000	0.000
716	A	717	LEU	0	0.022	-0.011	22.317	0.003	0.003	0.000	0.000	0.000	0.000
717	A	718	VAL	0	-0.019	0.005	22.632	-0.009	-0.009	0.000	0.000	0.000	0.000
718	A	719	ARG	1	0.863	0.924	24.202	0.168	0.168	0.000	0.000	0.000	0.000
719	A	720	MET	0	-0.024	-0.001	26.679	-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)