FMO DATABASE

FMODB ID: MN53Z

Calculation Name: 1YF2-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 1YF2

Chain ID: A

ChEMBL ID:

UniProt ID: Q57594

Base Structure: X-ray

Registration Date: 2023-09-24

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

DOI:

Apendix: None

IFIE MAP

IFIE Diagram

Modeling method

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

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	425
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-6912918.776613
FMO2-HF: Nuclear repulsion	6744630.486788
FMO2-HF: Total energy	-168288.289825
FMO2-MP2: Total energy	-168785.707341

3D Structure Molmil

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:MED)

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

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.
-13.53	-9.699	3.709	-2.793	-4.747	0.01

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.000 / q_NPA : -0.020

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	TYR	0	-0.023	-0.011	3.898	-0.969	0.661	-0.014	-0.756	-0.860	-0.002
4	A	4	LYS	1	0.939	0.960	6.389	1.749	1.749	0.000	0.000	0.000	0.000
5	A	5	GLU	-1	-0.862	-0.919	8.467	-0.499	-0.499	0.000	0.000	0.000	0.000
6	A	6	GLU	-1	-0.886	-0.953	11.122	-0.353	-0.353	0.000	0.000	0.000	0.000
7	A	7	ASN	0	-0.050	-0.021	12.255	0.031	0.031	0.000	0.000	0.000	0.000
8	A	8	PHE	0	0.024	0.028	15.863	-0.039	-0.039	0.000	0.000	0.000	0.000
9	A	9	LYS	1	0.795	0.882	16.383	0.223	0.223	0.000	0.000	0.000	0.000
10	A	10	LYS	1	0.979	1.012	20.125	-0.090	-0.090	0.000	0.000	0.000	0.000
11	A	11	THR	0	0.019	-0.020	23.163	-0.024	-0.024	0.000	0.000	0.000	0.000
12	A	12	GLU	-1	-0.932	-0.930	25.390	0.039	0.039	0.000	0.000	0.000	0.000
13	A	13	ILE	0	-0.062	-0.038	23.302	-0.007	-0.007	0.000	0.000	0.000	0.000
14	A	14	GLY	0	0.007	-0.006	24.519	-0.012	-0.012	0.000	0.000	0.000	0.000
15	A	15	GLU	-1	-0.928	-0.979	20.924	-0.103	-0.103	0.000	0.000	0.000	0.000
16	A	16	ILE	0	-0.037	-0.006	19.443	-0.019	-0.019	0.000	0.000	0.000	0.000
17	A	17	PRO	0	-0.034	-0.030	15.265	-0.008	-0.008	0.000	0.000	0.000	0.000
18	A	18	GLU	-1	-0.909	-0.964	16.788	0.167	0.167	0.000	0.000	0.000	0.000
19	A	19	ASP	-1	-0.810	-0.914	14.542	0.427	0.427	0.000	0.000	0.000	0.000
20	A	20	TRP	0	-0.127	-0.070	12.302	0.001	0.001	0.000	0.000	0.000	0.000
21	A	21	GLU	-1	-0.864	-0.926	18.672	0.141	0.141	0.000	0.000	0.000	0.000
22	A	22	ILE	0	-0.080	-0.043	22.297	-0.004	-0.004	0.000	0.000	0.000	0.000
23	A	23	VAL	0	0.056	0.045	23.899	0.004	0.004	0.000	0.000	0.000	0.000
24	A	24	GLU	-1	-0.901	-0.967	26.239	0.036	0.036	0.000	0.000	0.000	0.000
25	A	25	LEU	0	0.006	-0.010	26.257	0.013	0.013	0.000	0.000	0.000	0.000
26	A	26	LYS	1	0.936	0.932	28.443	-0.059	-0.059	0.000	0.000	0.000	0.000
27	A	27	ASP	-1	-0.861	-0.911	29.129	0.096	0.096	0.000	0.000	0.000	0.000
28	A	28	VAL	0	-0.031	-0.005	24.330	0.016	0.016	0.000	0.000	0.000	0.000
29	A	29	CYS	0	-0.071	-0.020	26.245	0.011	0.011	0.000	0.000	0.000	0.000
30	A	30	LYS	1	0.944	0.982	28.678	-0.148	-0.148	0.000	0.000	0.000	0.000
31	A	31	LYS	1	0.874	0.931	31.309	-0.085	-0.085	0.000	0.000	0.000	0.000
32	A	32	ILE	0	0.017	0.028	30.521	-0.001	-0.001	0.000	0.000	0.000	0.000
33	A	33	LYS	1	0.905	0.959	33.979	-0.066	-0.066	0.000	0.000	0.000	0.000
34	A	34	ALA	0	0.071	0.023	36.611	0.000	0.000	0.000	0.000	0.000	0.000
35	A	35	GLY	0	0.025	0.022	38.898	0.004	0.004	0.000	0.000	0.000	0.000
36	A	36	GLY	0	-0.023	-0.027	40.625	-0.002	-0.002	0.000	0.000	0.000	0.000
37	A	37	THR	0	-0.044	-0.071	44.189	0.000	0.000	0.000	0.000	0.000	0.000
38	A	38	PRO	0	0.014	0.037	46.468	-0.001	-0.001	0.000	0.000	0.000	0.000
39	A	39	LYS	1	1.013	0.984	49.378	-0.020	-0.020	0.000	0.000	0.000	0.000
40	A	40	THR	0	-0.015	-0.005	50.099	0.001	0.001	0.000	0.000	0.000	0.000
41	A	41	SER	0	-0.036	-0.016	52.471	-0.001	-0.001	0.000	0.000	0.000	0.000
42	A	42	VAL	0	0.008	0.021	54.449	-0.001	-0.001	0.000	0.000	0.000	0.000
43	A	43	GLU	-1	-0.818	-0.916	53.970	0.016	0.016	0.000	0.000	0.000	0.000
44	A	44	GLU	-1	-0.841	-0.944	53.750	0.021	0.021	0.000	0.000	0.000	0.000
45	A	45	TYR	0	-0.041	-0.016	50.259	0.002	0.002	0.000	0.000	0.000	0.000
46	A	46	TYR	0	-0.065	-0.054	47.114	0.001	0.001	0.000	0.000	0.000	0.000
47	A	47	LYS	1	0.894	0.965	49.571	-0.019	-0.019	0.000	0.000	0.000	0.000
48	A	48	ASN	0	-0.046	-0.016	49.674	0.001	0.001	0.000	0.000	0.000	0.000
49	A	49	GLY	0	0.055	0.044	46.515	0.002	0.002	0.000	0.000	0.000	0.000
50	A	50	THR	0	-0.025	-0.037	42.748	0.000	0.000	0.000	0.000	0.000	0.000
51	A	51	ILE	0	-0.051	-0.007	40.292	0.003	0.003	0.000	0.000	0.000	0.000
52	A	52	PRO	0	-0.028	-0.022	37.404	-0.005	-0.005	0.000	0.000	0.000	0.000
53	A	53	PHE	0	0.008	0.002	39.059	0.001	0.001	0.000	0.000	0.000	0.000
54	A	54	VAL	0	0.035	0.011	35.295	-0.004	-0.004	0.000	0.000	0.000	0.000
55	A	55	LYS	1	0.909	0.912	38.530	-0.006	-0.006	0.000	0.000	0.000	0.000
56	A	56	ILE	0	0.013	0.000	37.342	0.000	0.000	0.000	0.000	0.000	0.000
57	A	57	GLU	-1	-0.920	-0.968	36.912	-0.020	-0.020	0.000	0.000	0.000	0.000
58	A	58	ASP	-1	-0.786	-0.885	36.338	0.003	0.003	0.000	0.000	0.000	0.000
59	A	59	ILE	0	-0.034	-0.007	31.463	0.001	0.001	0.000	0.000	0.000	0.000
60	A	60	THR	0	0.058	0.022	32.298	-0.005	-0.005	0.000	0.000	0.000	0.000
61	A	61	ASN	0	-0.116	-0.043	33.396	-0.007	-0.007	0.000	0.000	0.000	0.000
62	A	62	SER	0	-0.031	-0.022	30.425	0.004	0.004	0.000	0.000	0.000	0.000
63	A	63	ASN	0	0.009	0.010	25.391	-0.010	-0.010	0.000	0.000	0.000	0.000
64	A	64	LYS	1	0.856	0.935	18.955	0.019	0.019	0.000	0.000	0.000	0.000
65	A	65	TYR	0	-0.075	-0.068	20.337	0.006	0.006	0.000	0.000	0.000	0.000
66	A	66	LEU	0	0.001	0.021	26.872	-0.006	-0.006	0.000	0.000	0.000	0.000
67	A	67	THR	0	-0.035	-0.043	29.460	0.008	0.008	0.000	0.000	0.000	0.000
68	A	68	ASN	0	-0.013	-0.004	32.180	0.006	0.006	0.000	0.000	0.000	0.000
69	A	69	THR	0	0.003	-0.009	35.706	-0.001	-0.001	0.000	0.000	0.000	0.000
70	A	70	LYS	1	0.869	0.950	38.641	0.005	0.005	0.000	0.000	0.000	0.000
71	A	71	ILE	0	0.004	-0.007	41.751	-0.001	-0.001	0.000	0.000	0.000	0.000
72	A	72	LYS	1	0.934	0.980	41.273	-0.029	-0.029	0.000	0.000	0.000	0.000
73	A	73	ILE	0	0.023	0.024	43.195	-0.003	-0.003	0.000	0.000	0.000	0.000
74	A	74	THR	0	0.060	0.020	44.997	0.003	0.003	0.000	0.000	0.000	0.000
75	A	75	GLU	-1	-0.842	-0.936	44.609	0.052	0.052	0.000	0.000	0.000	0.000
76	A	76	GLU	-1	-0.912	-0.929	47.432	0.031	0.031	0.000	0.000	0.000	0.000
77	A	77	GLY	0	0.069	0.005	48.856	-0.001	-0.001	0.000	0.000	0.000	0.000
78	A	78	LEU	0	-0.087	-0.019	42.168	-0.001	-0.001	0.000	0.000	0.000	0.000
79	A	79	ASN	0	-0.015	-0.024	46.105	0.002	0.002	0.000	0.000	0.000	0.000
80	A	80	ASN	0	-0.043	0.007	48.156	0.000	0.000	0.000	0.000	0.000	0.000
81	A	81	SER	0	-0.071	-0.069	46.695	-0.003	-0.003	0.000	0.000	0.000	0.000
82	A	82	ASN	0	-0.030	-0.014	44.372	0.003	0.003	0.000	0.000	0.000	0.000
83	A	83	ALA	0	-0.029	-0.004	41.877	0.002	0.002	0.000	0.000	0.000	0.000
84	A	84	TRP	0	-0.028	-0.014	34.724	0.002	0.002	0.000	0.000	0.000	0.000
85	A	85	ILE	0	0.062	0.021	36.834	-0.002	-0.002	0.000	0.000	0.000	0.000
86	A	86	VAL	0	-0.058	-0.020	32.095	0.007	0.007	0.000	0.000	0.000	0.000
87	A	87	PRO	0	0.078	0.037	30.859	-0.001	-0.001	0.000	0.000	0.000	0.000
88	A	88	LYS	1	0.970	1.016	28.949	-0.110	-0.110	0.000	0.000	0.000	0.000
89	A	89	ASN	0	-0.018	-0.007	24.087	-0.008	-0.008	0.000	0.000	0.000	0.000
90	A	90	SER	0	-0.022	-0.016	25.369	0.013	0.013	0.000	0.000	0.000	0.000
91	A	91	VAL	0	-0.007	-0.011	24.854	-0.007	-0.007	0.000	0.000	0.000	0.000
92	A	92	LEU	0	-0.045	-0.013	27.875	0.001	0.001	0.000	0.000	0.000	0.000
93	A	93	PHE	0	0.030	0.001	29.356	-0.008	-0.008	0.000	0.000	0.000	0.000
94	A	94	ALA	0	0.021	0.022	31.989	0.004	0.004	0.000	0.000	0.000	0.000
95	A	95	MET	0	-0.002	0.016	34.877	-0.004	-0.004	0.000	0.000	0.000	0.000
96	A	96	TYR	0	0.000	-0.016	37.160	-0.004	-0.004	0.000	0.000	0.000	0.000
97	A	97	GLY	0	0.005	-0.002	38.791	0.000	0.000	0.000	0.000	0.000	0.000
98	A	98	SER	0	0.005	0.012	35.250	-0.005	-0.005	0.000	0.000	0.000	0.000
99	A	99	ILE	0	-0.005	0.008	34.647	0.002	0.002	0.000	0.000	0.000	0.000
100	A	100	GLY	0	0.040	0.029	31.265	-0.008	-0.008	0.000	0.000	0.000	0.000
101	A	101	GLU	-1	-0.910	-0.952	29.757	-0.046	-0.046	0.000	0.000	0.000	0.000
102	A	102	THR	0	-0.036	-0.016	25.850	0.008	0.008	0.000	0.000	0.000	0.000
103	A	103	ALA	0	0.032	0.005	27.028	-0.007	-0.007	0.000	0.000	0.000	0.000
104	A	104	ILE	0	-0.006	0.009	22.356	0.010	0.010	0.000	0.000	0.000	0.000
105	A	105	ASN	0	-0.035	-0.008	26.678	-0.004	-0.004	0.000	0.000	0.000	0.000
106	A	106	LYS	1	0.949	0.965	22.793	-0.075	-0.075	0.000	0.000	0.000	0.000
107	A	107	ILE	0	-0.023	-0.016	28.825	0.010	0.010	0.000	0.000	0.000	0.000
108	A	108	GLU	-1	-0.918	-0.953	32.373	0.083	0.083	0.000	0.000	0.000	0.000
109	A	109	VAL	0	-0.016	-0.007	34.257	-0.006	-0.006	0.000	0.000	0.000	0.000
110	A	110	ALA	0	0.035	0.043	36.510	0.004	0.004	0.000	0.000	0.000	0.000
111	A	111	THR	0	0.015	0.002	35.642	-0.003	-0.003	0.000	0.000	0.000	0.000
112	A	112	ASN	0	0.072	0.081	39.011	0.001	0.001	0.000	0.000	0.000	0.000
113	A	113	GLN	0	0.066	0.055	40.275	0.003	0.003	0.000	0.000	0.000	0.000
114	A	114	ALA	0	-0.024	-0.020	39.945	-0.001	-0.001	0.000	0.000	0.000	0.000
115	A	115	ILE	0	-0.034	-0.007	34.531	-0.002	-0.002	0.000	0.000	0.000	0.000
116	A	116	LEU	0	-0.027	-0.021	33.452	0.004	0.004	0.000	0.000	0.000	0.000
117	A	117	GLY	0	0.035	0.023	32.920	0.000	0.000	0.000	0.000	0.000	0.000
118	A	118	ILE	0	-0.017	-0.024	28.221	0.003	0.003	0.000	0.000	0.000	0.000
119	A	119	ILE	0	-0.007	-0.018	28.505	0.003	0.003	0.000	0.000	0.000	0.000
120	A	120	PRO	0	0.044	0.015	24.002	-0.005	-0.005	0.000	0.000	0.000	0.000
121	A	121	LYS	1	0.881	0.940	25.844	-0.142	-0.142	0.000	0.000	0.000	0.000
122	A	122	ASP	-1	-0.813	-0.906	24.037	0.219	0.219	0.000	0.000	0.000	0.000
123	A	123	ASN	0	-0.084	-0.051	20.019	-0.023	-0.023	0.000	0.000	0.000	0.000
124	A	124	ILE	0	-0.020	0.008	20.835	0.021	0.021	0.000	0.000	0.000	0.000
125	A	125	LEU	0	-0.005	-0.022	20.338	-0.002	-0.002	0.000	0.000	0.000	0.000
126	A	126	GLU	-1	-0.880	-0.950	16.686	0.299	0.299	0.000	0.000	0.000	0.000
127	A	127	SER	0	0.014	-0.032	19.840	-0.033	-0.033	0.000	0.000	0.000	0.000
128	A	128	GLU	-1	-0.822	-0.900	17.446	0.029	0.029	0.000	0.000	0.000	0.000
129	A	129	PHE	0	0.021	0.007	14.674	-0.033	-0.033	0.000	0.000	0.000	0.000
130	A	130	LEU	0	0.046	0.024	18.059	-0.034	-0.034	0.000	0.000	0.000	0.000
131	A	131	TYR	0	0.010	0.006	20.706	-0.023	-0.023	0.000	0.000	0.000	0.000
132	A	132	TYR	0	-0.027	-0.025	17.115	-0.023	-0.023	0.000	0.000	0.000	0.000
133	A	133	ILE	0	-0.002	0.010	18.239	-0.032	-0.032	0.000	0.000	0.000	0.000
134	A	134	LEU	0	-0.004	-0.009	21.505	-0.014	-0.014	0.000	0.000	0.000	0.000
135	A	135	ALA	0	-0.026	0.003	22.588	-0.008	-0.008	0.000	0.000	0.000	0.000
136	A	136	LYS	1	0.942	0.980	20.215	0.122	0.122	0.000	0.000	0.000	0.000
137	A	137	ASN	0	-0.068	-0.031	23.384	-0.021	-0.021	0.000	0.000	0.000	0.000
138	A	138	LYS	1	0.979	1.014	26.530	0.069	0.069	0.000	0.000	0.000	0.000
139	A	139	ASN	0	0.002	-0.017	28.686	0.012	0.012	0.000	0.000	0.000	0.000
140	A	140	TYR	0	-0.048	-0.028	29.206	0.003	0.003	0.000	0.000	0.000	0.000
141	A	141	TYR	0	0.043	0.017	27.576	0.006	0.006	0.000	0.000	0.000	0.000
142	A	142	SER	0	-0.021	-0.043	32.221	0.003	0.003	0.000	0.000	0.000	0.000
143	A	143	LYS	1	0.862	0.943	33.591	0.075	0.075	0.000	0.000	0.000	0.000
144	A	144	LEU	0	0.041	0.027	35.333	0.001	0.001	0.000	0.000	0.000	0.000
145	A	145	GLY	0	-0.009	-0.016	38.432	0.004	0.004	0.000	0.000	0.000	0.000
146	A	146	MET	0	0.005	-0.014	38.086	-0.001	-0.001	0.000	0.000	0.000	0.000
147	A	147	GLN	0	-0.034	0.009	38.080	-0.001	-0.001	0.000	0.000	0.000	0.000
148	A	148	THR	0	0.081	0.024	41.365	0.001	0.001	0.000	0.000	0.000	0.000
149	A	149	THR	0	0.006	0.012	44.473	0.000	0.000	0.000	0.000	0.000	0.000
150	A	150	GLN	0	-0.006	-0.003	43.462	-0.002	-0.002	0.000	0.000	0.000	0.000
151	A	151	LYS	1	0.895	0.948	41.779	0.010	0.010	0.000	0.000	0.000	0.000
152	A	152	ASN	0	-0.028	0.003	40.059	-0.001	-0.001	0.000	0.000	0.000	0.000
153	A	153	LEU	0	0.071	0.017	33.768	-0.001	-0.001	0.000	0.000	0.000	0.000
154	A	154	ASN	0	0.026	0.020	38.221	0.005	0.005	0.000	0.000	0.000	0.000
155	A	155	ALA	0	0.112	0.041	37.012	0.000	0.000	0.000	0.000	0.000	0.000
156	A	156	GLN	0	-0.052	-0.031	36.437	0.006	0.006	0.000	0.000	0.000	0.000
157	A	157	ILE	0	-0.011	0.001	35.620	0.002	0.002	0.000	0.000	0.000	0.000
158	A	158	VAL	0	0.038	0.018	31.339	0.000	0.000	0.000	0.000	0.000	0.000
159	A	159	LYS	1	0.895	0.948	31.658	-0.057	-0.057	0.000	0.000	0.000	0.000
160	A	160	SER	0	0.016	0.020	32.171	0.009	0.009	0.000	0.000	0.000	0.000
161	A	161	PHE	0	-0.047	-0.007	28.703	-0.007	-0.007	0.000	0.000	0.000	0.000
162	A	162	LYS	1	1.011	1.012	27.840	-0.008	-0.008	0.000	0.000	0.000	0.000
163	A	163	ILE	0	-0.041	-0.015	22.437	-0.019	-0.019	0.000	0.000	0.000	0.000
164	A	164	PRO	0	0.005	0.001	19.316	0.015	0.015	0.000	0.000	0.000	0.000
165	A	165	LEU	0	-0.011	-0.009	19.575	-0.006	-0.006	0.000	0.000	0.000	0.000
166	A	166	PRO	0	-0.022	0.021	14.303	0.017	0.017	0.000	0.000	0.000	0.000
167	A	167	PRO	0	0.088	0.030	13.284	0.005	0.005	0.000	0.000	0.000	0.000
168	A	168	LEU	0	0.020	0.016	14.291	0.020	0.020	0.000	0.000	0.000	0.000
169	A	169	GLU	-1	-0.902	-0.962	9.969	1.220	1.220	0.000	0.000	0.000	0.000
170	A	170	GLU	-1	-0.747	-0.859	9.431	0.542	0.542	0.000	0.000	0.000	0.000
171	A	171	GLN	0	0.056	0.033	10.950	-0.150	-0.150	0.000	0.000	0.000	0.000
172	A	172	LYS	1	0.962	0.987	12.363	-0.593	-0.593	0.000	0.000	0.000	0.000
173	A	173	GLN	0	-0.012	0.006	5.632	-0.532	-0.532	0.000	0.000	0.000	0.000
174	A	174	ILE	0	-0.003	-0.014	9.405	-0.239	-0.239	0.000	0.000	0.000	0.000
175	A	175	ALA	0	0.006	0.001	11.028	-0.106	-0.106	0.000	0.000	0.000	0.000
176	A	176	LYS	1	0.968	0.988	8.812	-0.469	-0.469	0.000	0.000	0.000	0.000
177	A	177	ILE	0	0.007	0.002	7.219	-0.065	-0.065	0.000	0.000	0.000	0.000
178	A	178	LEU	0	0.011	-0.005	11.194	-0.025	-0.025	0.000	0.000	0.000	0.000
179	A	179	THR	0	0.011	0.007	14.670	0.010	0.010	0.000	0.000	0.000	0.000
180	A	180	LYS	1	0.913	0.961	12.298	0.070	0.070	0.000	0.000	0.000	0.000
181	A	181	ILE	0	-0.040	-0.021	13.068	-0.002	-0.002	0.000	0.000	0.000	0.000
182	A	182	ASP	-1	-0.777	-0.899	16.363	-0.141	-0.141	0.000	0.000	0.000	0.000
183	A	183	GLU	-1	-0.908	-0.942	18.090	-0.044	-0.044	0.000	0.000	0.000	0.000
184	A	184	GLY	0	-0.019	-0.006	18.822	0.006	0.006	0.000	0.000	0.000	0.000
185	A	185	ILE	0	-0.070	-0.051	19.955	0.008	0.008	0.000	0.000	0.000	0.000
186	A	186	GLU	-1	-0.834	-0.925	22.360	-0.067	-0.067	0.000	0.000	0.000	0.000
187	A	187	ILE	0	0.033	0.036	21.144	0.010	0.010	0.000	0.000	0.000	0.000
188	A	188	ILE	0	-0.047	-0.041	22.010	0.003	0.003	0.000	0.000	0.000	0.000
189	A	189	GLU	-1	-0.890	-0.933	25.724	-0.098	-0.098	0.000	0.000	0.000	0.000
190	A	190	LYS	1	0.940	0.983	27.543	0.065	0.065	0.000	0.000	0.000	0.000
191	A	191	SER	0	-0.128	-0.074	28.379	0.003	0.003	0.000	0.000	0.000	0.000
192	A	192	ILE	0	-0.014	-0.010	28.705	0.005	0.005	0.000	0.000	0.000	0.000
193	A	193	ASN	0	0.087	0.040	31.804	0.010	0.010	0.000	0.000	0.000	0.000
194	A	194	LYS	1	0.941	0.971	33.562	0.059	0.059	0.000	0.000	0.000	0.000
195	A	195	LEU	0	0.023	0.011	33.706	0.004	0.004	0.000	0.000	0.000	0.000
196	A	196	GLU	-1	-0.866	-0.939	35.680	-0.086	-0.086	0.000	0.000	0.000	0.000
197	A	197	ARG	1	0.866	0.933	35.478	0.058	0.058	0.000	0.000	0.000	0.000
198	A	198	ILE	0	0.002	0.000	37.300	0.003	0.003	0.000	0.000	0.000	0.000
199	A	199	LYS	1	0.883	0.952	39.959	0.078	0.078	0.000	0.000	0.000	0.000
200	A	200	LYS	1	0.934	0.978	41.656	0.061	0.061	0.000	0.000	0.000	0.000
201	A	201	GLY	0	0.037	0.016	43.743	0.003	0.003	0.000	0.000	0.000	0.000
202	A	202	LEU	0	-0.045	-0.033	42.299	0.002	0.002	0.000	0.000	0.000	0.000
203	A	203	MET	0	-0.013	0.006	45.829	0.000	0.000	0.000	0.000	0.000	0.000
204	A	204	HIS	0	0.059	0.024	47.676	0.000	0.000	0.000	0.000	0.000	0.000
205	A	205	LYS	1	0.959	0.973	46.230	0.042	0.042	0.000	0.000	0.000	0.000
206	A	206	LEU	0	-0.006	0.009	46.693	0.001	0.001	0.000	0.000	0.000	0.000
207	A	207	LEU	0	-0.011	0.003	50.312	0.001	0.001	0.000	0.000	0.000	0.000
208	A	208	THR	0	-0.075	-0.036	52.913	0.002	0.002	0.000	0.000	0.000	0.000
209	A	209	LYS	1	0.875	0.911	54.089	0.033	0.033	0.000	0.000	0.000	0.000
210	A	210	GLY	0	0.050	0.033	53.707	0.001	0.001	0.000	0.000	0.000	0.000
211	A	211	ILE	0	-0.061	-0.058	49.166	-0.001	-0.001	0.000	0.000	0.000	0.000
212	A	212	GLY	0	-0.011	-0.003	52.671	0.000	0.000	0.000	0.000	0.000	0.000
213	A	213	HIS	1	0.870	0.943	54.360	0.039	0.039	0.000	0.000	0.000	0.000
214	A	214	SER	0	0.006	-0.003	56.904	0.000	0.000	0.000	0.000	0.000	0.000
215	A	215	ARG	1	0.928	0.983	59.468	0.025	0.025	0.000	0.000	0.000	0.000
216	A	216	PHE	0	-0.020	-0.014	57.058	-0.002	-0.002	0.000	0.000	0.000	0.000
217	A	217	LYS	1	0.910	0.981	62.825	0.031	0.031	0.000	0.000	0.000	0.000
218	A	218	LYS	1	0.961	0.973	64.229	0.019	0.019	0.000	0.000	0.000	0.000
219	A	219	SER	0	0.034	0.000	63.763	-0.001	-0.001	0.000	0.000	0.000	0.000
220	A	220	GLU	-1	-0.851	-0.930	65.939	-0.025	-0.025	0.000	0.000	0.000	0.000
221	A	221	ILE	0	-0.074	-0.031	60.250	0.000	0.000	0.000	0.000	0.000	0.000
222	A	222	GLY	0	-0.034	-0.012	60.978	-0.001	-0.001	0.000	0.000	0.000	0.000
223	A	223	GLU	-1	-0.959	-0.980	60.250	-0.026	-0.026	0.000	0.000	0.000	0.000
224	A	224	ILE	0	-0.011	0.019	58.868	-0.002	-0.002	0.000	0.000	0.000	0.000
225	A	225	PRO	0	-0.001	0.000	57.709	0.002	0.002	0.000	0.000	0.000	0.000
226	A	226	GLU	-1	-0.851	-0.964	60.633	-0.025	-0.025	0.000	0.000	0.000	0.000
227	A	227	ASP	-1	-0.908	-0.943	61.437	-0.033	-0.033	0.000	0.000	0.000	0.000
228	A	228	TRP	0	-0.166	-0.095	55.191	-0.002	-0.002	0.000	0.000	0.000	0.000
229	A	229	GLU	-1	-0.869	-0.926	62.483	-0.028	-0.028	0.000	0.000	0.000	0.000
230	A	230	VAL	0	-0.059	-0.042	63.346	-0.001	-0.001	0.000	0.000	0.000	0.000
231	A	231	PHE	0	0.001	0.010	64.482	0.001	0.001	0.000	0.000	0.000	0.000
232	A	232	GLU	-1	-0.940	-0.975	64.822	-0.031	-0.031	0.000	0.000	0.000	0.000
233	A	233	ILE	0	-0.020	-0.006	59.955	-0.001	-0.001	0.000	0.000	0.000	0.000
234	A	234	LYS	1	0.908	0.950	63.576	0.031	0.031	0.000	0.000	0.000	0.000
235	A	235	ASP	-1	-0.799	-0.892	66.746	-0.033	-0.033	0.000	0.000	0.000	0.000
236	A	236	ILE	0	-0.017	-0.001	61.488	0.000	0.000	0.000	0.000	0.000	0.000
237	A	237	PHE	0	-0.041	-0.043	57.700	-0.002	-0.002	0.000	0.000	0.000	0.000
238	A	238	GLU	-1	-0.911	-0.953	63.396	-0.041	-0.041	0.000	0.000	0.000	0.000
239	A	239	VAL	0	-0.021	-0.022	62.459	-0.002	-0.002	0.000	0.000	0.000	0.000
240	A	240	LYS	1	0.906	0.968	61.892	0.048	0.048	0.000	0.000	0.000	0.000
241	A	241	THR	0	0.014	-0.015	62.318	-0.001	-0.001	0.000	0.000	0.000	0.000
242	A	242	GLY	0	0.066	0.048	61.039	-0.001	-0.001	0.000	0.000	0.000	0.000
243	A	243	THR	0	-0.031	-0.036	61.632	0.001	0.001	0.000	0.000	0.000	0.000
244	A	244	THR	0	0.006	-0.023	60.026	-0.003	-0.003	0.000	0.000	0.000	0.000
245	A	245	PRO	0	0.011	0.030	60.563	0.002	0.002	0.000	0.000	0.000	0.000
246	A	246	SER	0	0.037	-0.005	62.376	-0.001	-0.001	0.000	0.000	0.000	0.000
247	A	247	THR	0	0.064	0.016	59.181	0.000	0.000	0.000	0.000	0.000	0.000
248	A	248	LYS	1	0.909	0.957	61.936	0.042	0.042	0.000	0.000	0.000	0.000
249	A	249	LYS	1	0.930	0.988	64.053	0.043	0.043	0.000	0.000	0.000	0.000
250	A	250	SER	0	0.107	0.043	60.833	0.000	0.000	0.000	0.000	0.000	0.000
251	A	251	GLU	-1	-0.878	-0.943	61.162	-0.048	-0.048	0.000	0.000	0.000	0.000
252	A	252	TYR	0	-0.052	-0.026	61.940	0.001	0.001	0.000	0.000	0.000	0.000
253	A	253	TRP	0	-0.030	-0.029	56.379	-0.002	-0.002	0.000	0.000	0.000	0.000
254	A	254	GLU	-1	-0.927	-0.951	56.536	-0.067	-0.067	0.000	0.000	0.000	0.000
255	A	255	ASN	0	0.001	-0.006	54.332	0.000	0.000	0.000	0.000	0.000	0.000
256	A	256	GLY	0	-0.029	0.000	55.410	0.000	0.000	0.000	0.000	0.000	0.000
257	A	257	GLU	-1	-0.930	-0.976	53.341	-0.073	-0.073	0.000	0.000	0.000	0.000
258	A	258	ILE	0	-0.017	0.007	53.931	-0.001	-0.001	0.000	0.000	0.000	0.000
259	A	259	ASN	0	-0.021	-0.003	49.991	-0.001	-0.001	0.000	0.000	0.000	0.000
260	A	260	TRP	0	-0.021	-0.026	53.208	0.003	0.003	0.000	0.000	0.000	0.000
261	A	261	ILE	0	0.003	-0.005	50.924	-0.001	-0.001	0.000	0.000	0.000	0.000
262	A	262	THR	0	-0.016	-0.014	51.640	0.003	0.003	0.000	0.000	0.000	0.000
263	A	263	PRO	0	0.037	-0.008	51.505	-0.002	-0.002	0.000	0.000	0.000	0.000
264	A	264	LEU	0	-0.014	-0.001	47.269	-0.001	-0.001	0.000	0.000	0.000	0.000
265	A	265	ASP	-1	-0.741	-0.875	47.361	-0.078	-0.078	0.000	0.000	0.000	0.000
266	A	266	LEU	0	-0.024	-0.009	46.510	-0.004	-0.004	0.000	0.000	0.000	0.000
267	A	267	SER	0	-0.045	-0.020	46.400	-0.002	-0.002	0.000	0.000	0.000	0.000
268	A	268	ARG	1	0.891	0.958	42.981	0.081	0.081	0.000	0.000	0.000	0.000
269	A	269	LEU	0	-0.015	0.000	41.877	-0.006	-0.006	0.000	0.000	0.000	0.000
270	A	270	ASN	0	-0.040	-0.018	37.958	0.001	0.001	0.000	0.000	0.000	0.000
271	A	271	GLU	-1	-0.918	-0.979	40.231	-0.075	-0.075	0.000	0.000	0.000	0.000
272	A	272	LYS	1	0.892	0.964	37.293	0.120	0.120	0.000	0.000	0.000	0.000
273	A	273	ILE	0	0.026	0.018	42.104	0.004	0.004	0.000	0.000	0.000	0.000
274	A	274	TYR	0	-0.109	-0.075	43.036	0.001	0.001	0.000	0.000	0.000	0.000
275	A	275	ILE	0	0.026	0.009	44.496	-0.004	-0.004	0.000	0.000	0.000	0.000
276	A	276	GLY	0	0.040	0.010	45.769	0.003	0.003	0.000	0.000	0.000	0.000
277	A	277	SER	0	-0.061	-0.033	45.561	0.001	0.001	0.000	0.000	0.000	0.000
278	A	278	SER	0	0.021	0.031	47.545	0.000	0.000	0.000	0.000	0.000	0.000
279	A	279	GLU	-1	-0.939	-0.974	47.072	-0.080	-0.080	0.000	0.000	0.000	0.000
280	A	280	ARG	1	0.926	0.972	48.461	0.068	0.068	0.000	0.000	0.000	0.000
281	A	281	LYS	1	0.883	0.953	48.435	0.084	0.084	0.000	0.000	0.000	0.000
282	A	282	VAL	0	0.027	0.014	53.929	0.001	0.001	0.000	0.000	0.000	0.000
283	A	283	THR	0	0.065	0.011	57.311	-0.001	-0.001	0.000	0.000	0.000	0.000
284	A	284	LYS	1	1.008	0.990	59.720	0.056	0.056	0.000	0.000	0.000	0.000
285	A	285	ILE	0	0.011	0.009	62.148	0.002	0.002	0.000	0.000	0.000	0.000
286	A	286	ALA	0	-0.004	-0.004	61.762	0.002	0.002	0.000	0.000	0.000	0.000
287	A	287	LEU	0	-0.031	-0.002	61.425	0.001	0.001	0.000	0.000	0.000	0.000
288	A	288	GLU	-1	-0.845	-0.939	63.701	-0.047	-0.047	0.000	0.000	0.000	0.000
289	A	289	LYS	1	0.899	0.957	67.196	0.045	0.045	0.000	0.000	0.000	0.000
290	A	290	CYS	0	-0.112	-0.043	65.167	0.001	0.001	0.000	0.000	0.000	0.000
291	A	291	ASN	0	0.000	0.014	67.328	0.000	0.000	0.000	0.000	0.000	0.000
292	A	292	LEU	0	-0.062	-0.016	60.789	0.000	0.000	0.000	0.000	0.000	0.000
293	A	293	ASN	0	-0.006	-0.022	62.828	0.000	0.000	0.000	0.000	0.000	0.000
294	A	294	LEU	0	0.006	0.007	57.928	-0.001	-0.001	0.000	0.000	0.000	0.000
295	A	295	ILE	0	-0.083	-0.031	56.523	0.001	0.001	0.000	0.000	0.000	0.000
296	A	296	PRO	0	0.099	0.051	57.094	-0.003	-0.003	0.000	0.000	0.000	0.000
297	A	297	LYS	1	0.949	0.996	50.334	0.076	0.076	0.000	0.000	0.000	0.000
298	A	298	GLY	0	-0.017	-0.003	52.370	0.001	0.001	0.000	0.000	0.000	0.000
299	A	299	SER	0	0.023	-0.013	53.346	0.002	0.002	0.000	0.000	0.000	0.000
300	A	300	ILE	0	-0.018	-0.002	53.308	-0.003	-0.003	0.000	0.000	0.000	0.000
301	A	301	ILE	0	-0.014	0.001	51.734	0.002	0.002	0.000	0.000	0.000	0.000
302	A	302	ILE	0	0.021	-0.010	52.999	-0.002	-0.002	0.000	0.000	0.000	0.000
303	A	303	SER	0	-0.022	-0.024	53.030	0.001	0.001	0.000	0.000	0.000	0.000
304	A	304	THR	0	-0.029	-0.012	55.045	0.002	0.002	0.000	0.000	0.000	0.000
305	A	305	ARG	1	0.956	0.985	57.060	0.043	0.043	0.000	0.000	0.000	0.000
306	A	306	ALA	0	0.019	0.015	54.354	-0.002	-0.002	0.000	0.000	0.000	0.000
307	A	307	PRO	0	0.010	-0.007	50.307	0.001	0.001	0.000	0.000	0.000	0.000
308	A	308	VAL	0	0.042	0.051	52.645	-0.002	-0.002	0.000	0.000	0.000	0.000
309	A	309	GLY	0	0.024	0.005	52.927	0.000	0.000	0.000	0.000	0.000	0.000
310	A	310	TYR	0	-0.056	-0.020	45.765	-0.001	-0.001	0.000	0.000	0.000	0.000
311	A	311	VAL	0	-0.003	0.006	49.616	0.001	0.001	0.000	0.000	0.000	0.000
312	A	312	ALA	0	-0.039	-0.018	48.030	-0.003	-0.003	0.000	0.000	0.000	0.000
313	A	313	VAL	0	0.036	0.021	48.556	0.003	0.003	0.000	0.000	0.000	0.000
314	A	314	LEU	0	0.003	0.005	48.780	-0.004	-0.004	0.000	0.000	0.000	0.000
315	A	315	THR	0	-0.028	-0.019	45.673	0.000	0.000	0.000	0.000	0.000	0.000
316	A	316	VAL	0	-0.039	-0.030	48.747	-0.001	-0.001	0.000	0.000	0.000	0.000
317	A	317	GLU	-1	-0.919	-0.949	51.440	-0.063	-0.063	0.000	0.000	0.000	0.000
318	A	318	SER	0	0.019	-0.031	53.267	-0.003	-0.003	0.000	0.000	0.000	0.000
319	A	319	THR	0	-0.001	0.024	55.451	0.003	0.003	0.000	0.000	0.000	0.000
320	A	320	PHE	0	0.014	-0.016	56.007	-0.002	-0.002	0.000	0.000	0.000	0.000
321	A	321	ASN	0	0.084	0.061	56.915	0.002	0.002	0.000	0.000	0.000	0.000
322	A	322	GLN	0	0.060	0.028	59.003	-0.002	-0.002	0.000	0.000	0.000	0.000
323	A	323	GLY	0	-0.064	-0.022	57.387	0.001	0.001	0.000	0.000	0.000	0.000
324	A	324	CYS	0	-0.049	-0.024	55.111	-0.002	-0.002	0.000	0.000	0.000	0.000
325	A	325	LYS	1	0.926	0.970	57.553	0.044	0.044	0.000	0.000	0.000	0.000
326	A	326	GLY	0	-0.002	0.018	57.621	-0.002	-0.002	0.000	0.000	0.000	0.000
327	A	327	LEU	0	-0.043	-0.019	57.776	0.002	0.002	0.000	0.000	0.000	0.000
328	A	328	PHE	0	0.027	0.005	58.326	-0.003	-0.003	0.000	0.000	0.000	0.000
329	A	329	GLN	0	0.076	0.038	57.971	0.002	0.002	0.000	0.000	0.000	0.000
330	A	330	LYS	1	0.867	0.948	61.626	0.038	0.038	0.000	0.000	0.000	0.000
331	A	331	ASN	0	0.073	0.035	63.739	0.000	0.000	0.000	0.000	0.000	0.000
332	A	332	ASN	0	-0.047	-0.026	58.220	0.000	0.000	0.000	0.000	0.000	0.000
333	A	333	ASP	-1	-0.892	-0.953	59.043	-0.051	-0.051	0.000	0.000	0.000	0.000
334	A	334	SER	0	-0.062	-0.025	60.885	0.001	0.001	0.000	0.000	0.000	0.000
335	A	335	VAL	0	0.024	0.007	57.480	0.001	0.001	0.000	0.000	0.000	0.000
336	A	336	ASN	0	-0.030	0.005	50.884	-0.002	-0.002	0.000	0.000	0.000	0.000
337	A	337	THR	0	0.016	-0.021	53.112	0.000	0.000	0.000	0.000	0.000	0.000
338	A	338	GLU	-1	-0.792	-0.873	47.374	-0.072	-0.072	0.000	0.000	0.000	0.000
339	A	339	PHE	0	-0.009	-0.007	49.997	0.000	0.000	0.000	0.000	0.000	0.000
340	A	340	TYR	0	0.014	-0.026	51.725	0.001	0.001	0.000	0.000	0.000	0.000
341	A	341	ALA	0	0.001	0.018	49.852	0.001	0.001	0.000	0.000	0.000	0.000
342	A	342	TYR	0	-0.040	-0.050	43.296	0.000	0.000	0.000	0.000	0.000	0.000
343	A	343	TYR	0	0.009	0.007	49.703	0.002	0.002	0.000	0.000	0.000	0.000
344	A	344	LEU	0	0.024	-0.001	53.044	0.002	0.002	0.000	0.000	0.000	0.000
345	A	345	LYS	1	0.866	0.939	45.640	0.072	0.072	0.000	0.000	0.000	0.000
346	A	346	PHE	0	-0.056	-0.023	50.160	0.001	0.001	0.000	0.000	0.000	0.000
347	A	347	LYS	1	0.940	0.992	51.204	0.041	0.041	0.000	0.000	0.000	0.000
348	A	348	LYS	1	0.939	0.993	49.206	0.056	0.056	0.000	0.000	0.000	0.000
349	A	349	ASN	0	-0.020	-0.016	51.789	0.002	0.002	0.000	0.000	0.000	0.000
350	A	350	LEU	0	-0.003	0.006	54.714	0.002	0.002	0.000	0.000	0.000	0.000
351	A	351	LEU	0	0.023	0.003	55.038	0.001	0.001	0.000	0.000	0.000	0.000
352	A	352	GLU	-1	-0.875	-0.962	52.706	-0.045	-0.045	0.000	0.000	0.000	0.000
353	A	353	ASN	0	-0.055	-0.027	57.319	0.002	0.002	0.000	0.000	0.000	0.000
354	A	354	LEU	0	-0.012	0.000	60.317	0.001	0.001	0.000	0.000	0.000	0.000
355	A	355	SER	0	0.001	0.003	59.436	0.000	0.000	0.000	0.000	0.000	0.000
356	A	356	GLY	0	-0.072	-0.050	60.929	0.000	0.000	0.000	0.000	0.000	0.000
357	A	357	GLY	0	-0.002	0.020	61.709	0.001	0.001	0.000	0.000	0.000	0.000
358	A	358	SER	0	0.009	-0.007	64.449	0.001	0.001	0.000	0.000	0.000	0.000
359	A	359	THR	0	0.017	0.009	63.958	-0.001	-0.001	0.000	0.000	0.000	0.000
360	A	360	PHE	0	-0.072	-0.035	61.951	-0.001	-0.001	0.000	0.000	0.000	0.000
361	A	361	LYS	1	0.978	1.003	56.692	0.038	0.038	0.000	0.000	0.000	0.000
362	A	362	GLU	-1	-0.863	-0.945	60.217	-0.040	-0.040	0.000	0.000	0.000	0.000
363	A	363	LEU	0	-0.030	-0.012	58.520	0.001	0.001	0.000	0.000	0.000	0.000
364	A	364	SER	0	0.021	-0.009	61.868	-0.001	-0.001	0.000	0.000	0.000	0.000
365	A	365	LYS	1	0.975	0.967	64.526	0.037	0.037	0.000	0.000	0.000	0.000
366	A	366	SER	0	0.062	0.038	65.847	0.000	0.000	0.000	0.000	0.000	0.000
367	A	367	MET	0	-0.053	0.008	63.751	0.000	0.000	0.000	0.000	0.000	0.000
368	A	368	LEU	0	0.016	-0.012	59.052	0.000	0.000	0.000	0.000	0.000	0.000
369	A	369	GLU	-1	-0.913	-0.964	62.986	-0.036	-0.036	0.000	0.000	0.000	0.000
370	A	370	ASN	0	0.059	0.012	65.785	0.000	0.000	0.000	0.000	0.000	0.000
371	A	371	PHE	0	-0.043	-0.001	58.382	0.001	0.001	0.000	0.000	0.000	0.000
372	A	372	LYS	1	0.967	0.982	63.582	0.029	0.029	0.000	0.000	0.000	0.000
373	A	373	ILE	0	-0.057	-0.030	59.116	-0.002	-0.002	0.000	0.000	0.000	0.000
374	A	374	PRO	0	0.040	0.020	57.761	0.001	0.001	0.000	0.000	0.000	0.000
375	A	375	LEU	0	-0.001	0.025	59.923	-0.002	-0.002	0.000	0.000	0.000	0.000
376	A	376	PRO	0	0.005	0.011	56.650	0.001	0.001	0.000	0.000	0.000	0.000
377	A	377	PRO	0	0.095	0.064	58.432	-0.001	-0.001	0.000	0.000	0.000	0.000
378	A	378	LEU	0	0.019	-0.001	56.334	-0.002	-0.002	0.000	0.000	0.000	0.000
379	A	379	GLU	-1	-0.862	-0.939	53.155	-0.058	-0.058	0.000	0.000	0.000	0.000
380	A	380	GLU	-1	-0.706	-0.832	53.336	-0.045	-0.045	0.000	0.000	0.000	0.000
381	A	381	GLN	0	-0.021	-0.024	52.635	-0.004	-0.004	0.000	0.000	0.000	0.000
382	A	382	LYS	1	0.972	0.984	50.715	0.055	0.055	0.000	0.000	0.000	0.000
383	A	383	GLN	0	0.008	0.015	48.842	-0.003	-0.003	0.000	0.000	0.000	0.000
384	A	384	ILE	0	0.001	0.011	47.740	-0.003	-0.003	0.000	0.000	0.000	0.000
385	A	385	ALA	0	0.024	0.009	47.447	-0.002	-0.002	0.000	0.000	0.000	0.000
386	A	386	LYS	1	0.959	0.982	41.883	0.085	0.085	0.000	0.000	0.000	0.000
387	A	387	ILE	0	0.006	0.015	43.150	-0.006	-0.006	0.000	0.000	0.000	0.000
388	A	388	LEU	0	0.003	0.000	42.326	-0.004	-0.004	0.000	0.000	0.000	0.000
389	A	389	SER	0	-0.006	-0.007	42.136	-0.005	-0.005	0.000	0.000	0.000	0.000
390	A	390	SER	0	-0.060	-0.045	39.273	-0.008	-0.008	0.000	0.000	0.000	0.000
391	A	391	VAL	0	-0.021	-0.005	37.686	-0.007	-0.007	0.000	0.000	0.000	0.000
392	A	392	ASP	-1	-0.763	-0.882	37.079	-0.090	-0.090	0.000	0.000	0.000	0.000
393	A	393	LYS	1	0.931	0.971	34.734	0.123	0.123	0.000	0.000	0.000	0.000
394	A	394	SER	0	0.024	0.004	33.261	-0.012	-0.012	0.000	0.000	0.000	0.000
395	A	395	ILE	0	-0.035	-0.015	32.230	-0.009	-0.009	0.000	0.000	0.000	0.000
396	A	396	GLU	-1	-0.870	-0.943	32.213	-0.132	-0.132	0.000	0.000	0.000	0.000
397	A	397	LEU	0	-0.010	-0.006	29.476	-0.010	-0.010	0.000	0.000	0.000	0.000
398	A	398	LYS	1	0.900	0.957	27.898	0.114	0.114	0.000	0.000	0.000	0.000
399	A	399	LYS	1	0.969	0.981	27.460	0.097	0.097	0.000	0.000	0.000	0.000
400	A	400	GLN	0	0.071	0.042	27.622	-0.019	-0.019	0.000	0.000	0.000	0.000
401	A	401	LYS	1	0.882	0.951	20.359	0.254	0.254	0.000	0.000	0.000	0.000
402	A	402	LYS	1	0.935	0.961	22.970	0.114	0.114	0.000	0.000	0.000	0.000
403	A	403	GLU	-1	-0.959	-0.970	23.616	-0.193	-0.193	0.000	0.000	0.000	0.000
404	A	404	LYS	1	0.906	0.954	19.875	0.306	0.306	0.000	0.000	0.000	0.000
405	A	405	LEU	0	-0.003	-0.001	17.585	-0.035	-0.035	0.000	0.000	0.000	0.000
406	A	406	GLN	0	0.066	0.031	19.313	-0.001	-0.001	0.000	0.000	0.000	0.000
407	A	407	ARG	1	0.950	0.981	21.313	0.260	0.260	0.000	0.000	0.000	0.000
408	A	408	MET	0	0.009	0.003	14.979	-0.032	-0.032	0.000	0.000	0.000	0.000
409	A	409	LYS	1	0.887	0.939	16.300	0.132	0.132	0.000	0.000	0.000	0.000
410	A	410	LYS	1	0.951	0.981	17.375	0.203	0.203	0.000	0.000	0.000	0.000
411	A	411	LYS	1	0.954	0.987	14.690	0.603	0.603	0.000	0.000	0.000	0.000
412	A	412	ILE	0	0.037	0.004	11.549	-0.006	-0.006	0.000	0.000	0.000	0.000
413	A	413	MET	0	-0.038	-0.010	14.204	0.002	0.002	0.000	0.000	0.000	0.000
414	A	414	GLU	-1	-0.952	-0.975	16.433	-0.202	-0.202	0.000	0.000	0.000	0.000
415	A	415	LEU	0	-0.034	-0.030	13.051	0.010	0.010	0.000	0.000	0.000	0.000
416	A	416	LEU	0	0.025	0.006	9.332	-0.001	-0.001	0.000	0.000	0.000	0.000
417	A	417	LEU	0	-0.105	-0.033	13.120	0.080	0.080	0.000	0.000	0.000	0.000
418	A	418	THR	0	-0.015	-0.018	15.457	0.037	0.037	0.000	0.000	0.000	0.000
419	A	419	GLY	0	0.078	0.040	14.673	-0.006	-0.006	0.000	0.000	0.000	0.000
420	A	420	LYS	1	0.892	0.969	13.694	0.277	0.277	0.000	0.000	0.000	0.000
421	A	421	VAL	0	0.007	0.012	7.770	-0.121	-0.121	0.000	0.000	0.000	0.000
422	A	422	ARG	1	0.804	0.880	7.974	-0.155	-0.155	0.000	0.000	0.000	0.000
423	A	423	VAL	0	-0.039	-0.004	3.936	-0.984	-0.887	-0.001	-0.041	-0.055	0.000
424	A	424	LYS	1	0.991	1.000	2.617	-14.845	-12.977	3.724	-1.963	-3.629	0.012
425	A	425	THR	0	0.012	0.012	4.524	0.028	0.264	0.000	-0.033	-0.203	0.000

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