FMO DATABASE

FMODB ID: 3JM8L

Calculation Name: 3CLW-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3CLW

Chain ID: A

ChEMBL ID:

UniProt ID: Q5LF82

Base Structure: X-ray

Registration Date: 2023-09-23

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	492
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-10572650.357253
FMO2-HF: Nuclear repulsion	10374717.347902
FMO2-HF: Total energy	-197933.009351
FMO2-MP2: Total energy	-198510.479362

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:28:LYS)

Summations of interaction energy for fragment #1(A:28:LYS)

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.
-38.8	-29.925	14.662	-9.836	-13.702	-0.103

Interaction energy analysis for fragmet #1(A:28:LYS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.881 / q_NPA : 0.936

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	30	VAL	0	-0.001	-0.010	3.101	-11.060	-8.253	0.101	-1.342	-1.566	-0.004
4	A	31	PHE	0	0.027	0.007	4.999	5.428	5.543	-0.001	-0.007	-0.107	0.000
5	A	32	ILE	0	-0.002	-0.001	8.362	-2.341	-2.341	0.000	0.000	0.000	0.000
6	A	33	ILE	0	-0.026	-0.021	10.954	1.578	1.578	0.000	0.000	0.000	0.000
7	A	34	ASP	-1	-0.836	-0.911	13.945	-16.297	-16.297	0.000	0.000	0.000	0.000
8	A	35	LYS	1	0.846	0.891	17.220	17.793	17.793	0.000	0.000	0.000	0.000
9	A	36	GLN	0	0.008	0.014	20.136	0.932	0.932	0.000	0.000	0.000	0.000
10	A	37	THR	0	-0.068	-0.032	20.412	0.885	0.885	0.000	0.000	0.000	0.000
11	A	38	VAL	0	-0.038	-0.025	21.642	-0.578	-0.578	0.000	0.000	0.000	0.000
12	A	39	TYR	0	-0.018	-0.019	20.436	-0.191	-0.191	0.000	0.000	0.000	0.000
13	A	40	GLN	0	0.030	0.022	24.842	-0.012	-0.012	0.000	0.000	0.000	0.000
14	A	41	GLU	-1	-0.829	-0.902	26.815	-10.205	-10.205	0.000	0.000	0.000	0.000
15	A	42	ILE	0	-0.032	-0.010	25.076	0.133	0.133	0.000	0.000	0.000	0.000
16	A	43	ASP	-1	-0.765	-0.865	28.840	-9.216	-9.216	0.000	0.000	0.000	0.000
17	A	44	ASN	0	-0.031	-0.030	31.196	0.114	0.114	0.000	0.000	0.000	0.000
18	A	45	PHE	0	0.055	0.030	24.877	-0.270	-0.270	0.000	0.000	0.000	0.000
19	A	46	SER	0	-0.029	-0.029	30.602	0.314	0.314	0.000	0.000	0.000	0.000
20	A	47	ALA	0	0.014	0.008	33.038	-0.233	-0.233	0.000	0.000	0.000	0.000
21	A	48	SER	0	0.007	0.020	35.619	0.195	0.195	0.000	0.000	0.000	0.000
22	A	49	ASP	-1	-0.788	-0.896	39.221	-7.140	-7.140	0.000	0.000	0.000	0.000
23	A	50	ALA	0	0.032	0.019	42.033	0.164	0.164	0.000	0.000	0.000	0.000
24	A	51	TRP	0	0.024	0.018	42.579	-0.163	-0.163	0.000	0.000	0.000	0.000
25	A	52	ARG	1	0.902	0.923	39.903	7.561	7.561	0.000	0.000	0.000	0.000
26	A	53	CYS	0	-0.028	0.005	41.697	0.032	0.032	0.000	0.000	0.000	0.000
27	A	54	ALA	0	0.029	0.032	44.819	0.061	0.061	0.000	0.000	0.000	0.000
28	A	55	PHE	0	-0.021	-0.010	47.854	0.105	0.105	0.000	0.000	0.000	0.000
29	A	56	ILE	0	0.012	0.010	42.276	0.048	0.048	0.000	0.000	0.000	0.000
30	A	57	GLY	0	0.003	-0.008	46.426	0.008	0.008	0.000	0.000	0.000	0.000
31	A	58	LYS	1	0.886	0.940	47.442	5.781	5.781	0.000	0.000	0.000	0.000
32	A	59	ASN	0	-0.070	-0.047	50.090	0.166	0.166	0.000	0.000	0.000	0.000
33	A	60	TRP	0	-0.015	0.013	42.207	-0.065	-0.065	0.000	0.000	0.000	0.000
34	A	61	PRO	0	0.021	0.007	46.971	0.037	0.037	0.000	0.000	0.000	0.000
35	A	62	GLN	0	-0.006	-0.013	46.364	-0.056	-0.056	0.000	0.000	0.000	0.000
36	A	63	GLU	-1	-0.889	-0.955	43.846	-7.139	-7.139	0.000	0.000	0.000	0.000
37	A	64	LYS	1	0.781	0.881	42.078	6.698	6.698	0.000	0.000	0.000	0.000
38	A	65	LYS	1	0.897	0.965	41.467	6.349	6.349	0.000	0.000	0.000	0.000
39	A	66	GLU	-1	-0.820	-0.891	41.690	-7.401	-7.401	0.000	0.000	0.000	0.000
40	A	67	LYS	1	0.970	0.999	34.176	8.689	8.689	0.000	0.000	0.000	0.000
41	A	68	ILE	0	-0.012	-0.015	37.039	-0.295	-0.295	0.000	0.000	0.000	0.000
42	A	69	ALA	0	0.044	0.014	36.906	-0.231	-0.231	0.000	0.000	0.000	0.000
43	A	70	ASP	-1	-0.818	-0.901	35.425	-8.648	-8.648	0.000	0.000	0.000	0.000
44	A	71	LEU	0	-0.054	-0.024	31.895	-0.312	-0.312	0.000	0.000	0.000	0.000
45	A	72	LEU	0	-0.032	-0.001	32.165	-0.347	-0.347	0.000	0.000	0.000	0.000
46	A	73	PHE	0	0.022	0.005	33.364	-0.233	-0.233	0.000	0.000	0.000	0.000
47	A	74	LYS	1	0.868	0.962	34.196	8.554	8.554	0.000	0.000	0.000	0.000
48	A	75	ARG	1	0.872	0.929	24.659	11.756	11.756	0.000	0.000	0.000	0.000
49	A	76	GLU	-1	-0.895	-0.952	30.469	-9.230	-9.230	0.000	0.000	0.000	0.000
50	A	77	PHE	0	-0.036	-0.031	23.665	-0.332	-0.332	0.000	0.000	0.000	0.000
51	A	78	ASP	-1	-0.754	-0.880	27.833	-10.786	-10.786	0.000	0.000	0.000	0.000
52	A	79	GLU	-1	-0.902	-0.950	29.214	-9.747	-9.747	0.000	0.000	0.000	0.000
53	A	80	LYS	1	0.822	0.902	25.964	10.344	10.344	0.000	0.000	0.000	0.000
54	A	81	GLY	0	0.028	0.024	24.557	-0.574	-0.574	0.000	0.000	0.000	0.000
55	A	82	ASN	0	-0.059	-0.057	23.744	-1.098	-1.098	0.000	0.000	0.000	0.000
56	A	83	PRO	0	0.004	0.017	23.268	0.475	0.475	0.000	0.000	0.000	0.000
57	A	84	ILE	0	-0.020	-0.015	26.281	0.005	0.005	0.000	0.000	0.000	0.000
58	A	85	GLY	0	0.021	0.006	28.691	0.315	0.315	0.000	0.000	0.000	0.000
59	A	86	MET	0	-0.069	-0.015	27.986	-0.375	-0.375	0.000	0.000	0.000	0.000
60	A	87	ALA	0	-0.032	0.022	28.704	-0.307	-0.307	0.000	0.000	0.000	0.000
61	A	88	LEU	0	0.012	0.005	30.681	-0.223	-0.223	0.000	0.000	0.000	0.000
62	A	89	THR	0	-0.020	-0.023	30.830	0.152	0.152	0.000	0.000	0.000	0.000
63	A	90	ASN	0	0.027	0.006	33.625	0.227	0.227	0.000	0.000	0.000	0.000
64	A	91	TRP	0	-0.002	0.008	35.975	-0.250	-0.250	0.000	0.000	0.000	0.000
65	A	92	ARG	1	0.849	0.916	37.483	8.106	8.106	0.000	0.000	0.000	0.000
66	A	93	VAL	0	0.006	-0.007	40.589	0.008	0.008	0.000	0.000	0.000	0.000
67	A	94	ASN	0	-0.003	-0.004	44.262	-0.002	-0.002	0.000	0.000	0.000	0.000
68	A	95	ILE	0	-0.011	-0.003	46.439	0.119	0.119	0.000	0.000	0.000	0.000
69	A	96	GLY	0	0.025	-0.012	49.795	-0.015	-0.015	0.000	0.000	0.000	0.000
70	A	97	ALA	0	0.011	0.018	52.184	0.073	0.073	0.000	0.000	0.000	0.000
71	A	98	GLY	0	0.011	0.005	54.580	0.125	0.125	0.000	0.000	0.000	0.000
72	A	99	SER	0	0.019	-0.026	53.580	0.101	0.101	0.000	0.000	0.000	0.000
73	A	100	TYR	0	-0.051	-0.028	55.710	0.075	0.075	0.000	0.000	0.000	0.000
74	A	101	GLU	-1	-0.764	-0.883	57.386	-5.361	-5.361	0.000	0.000	0.000	0.000
75	A	102	ASN	0	-0.078	-0.034	59.766	0.176	0.176	0.000	0.000	0.000	0.000
76	A	103	ARG	1	0.898	0.935	58.937	5.195	5.195	0.000	0.000	0.000	0.000
77	A	104	GLU	-1	-0.983	-0.983	60.326	-4.768	-4.768	0.000	0.000	0.000	0.000
78	A	105	ALA	0	-0.011	0.013	61.845	0.073	0.073	0.000	0.000	0.000	0.000
79	A	106	LYS	1	0.920	0.950	60.502	4.840	4.840	0.000	0.000	0.000	0.000
80	A	107	GLU	-1	-0.680	-0.811	56.556	-5.574	-5.574	0.000	0.000	0.000	0.000
81	A	108	VAL	0	0.005	0.013	51.731	-0.012	-0.012	0.000	0.000	0.000	0.000
82	A	109	ASP	-1	-0.808	-0.879	52.474	-5.797	-5.797	0.000	0.000	0.000	0.000
83	A	110	ASN	0	-0.093	-0.059	50.090	-0.029	-0.029	0.000	0.000	0.000	0.000
84	A	111	SER	0	-0.029	-0.039	52.775	0.011	0.011	0.000	0.000	0.000	0.000
85	A	112	TRP	0	-0.025	-0.014	46.656	-0.043	-0.043	0.000	0.000	0.000	0.000
86	A	113	ASN	0	-0.022	-0.023	46.735	-0.136	-0.136	0.000	0.000	0.000	0.000
87	A	114	ARG	1	0.835	0.931	49.454	5.573	5.573	0.000	0.000	0.000	0.000
88	A	115	THR	0	-0.067	-0.050	50.094	-0.067	-0.067	0.000	0.000	0.000	0.000
89	A	116	GLU	-1	-0.882	-0.935	52.901	-5.592	-5.592	0.000	0.000	0.000	0.000
90	A	117	CYS	0	-0.055	-0.022	54.589	-0.087	-0.087	0.000	0.000	0.000	0.000
91	A	118	PHE	0	0.021	-0.002	52.090	0.094	0.094	0.000	0.000	0.000	0.000
92	A	119	LEU	0	-0.029	0.010	57.652	0.082	0.082	0.000	0.000	0.000	0.000
93	A	120	SER	0	0.003	-0.025	60.308	-0.049	-0.049	0.000	0.000	0.000	0.000
94	A	121	PRO	0	0.013	0.002	63.315	0.021	0.021	0.000	0.000	0.000	0.000
95	A	122	ASP	-1	-0.859	-0.907	65.624	-4.740	-4.740	0.000	0.000	0.000	0.000
96	A	123	GLY	0	-0.025	-0.016	64.760	0.046	0.046	0.000	0.000	0.000	0.000
97	A	124	LYS	1	0.874	0.945	65.086	4.630	4.630	0.000	0.000	0.000	0.000
98	A	125	TYR	0	0.054	0.004	57.778	-0.016	-0.016	0.000	0.000	0.000	0.000
99	A	126	ASP	-1	-0.801	-0.885	60.571	-5.235	-5.235	0.000	0.000	0.000	0.000
100	A	127	PHE	0	0.001	-0.023	55.360	-0.060	-0.060	0.000	0.000	0.000	0.000
101	A	128	THR	0	-0.090	-0.055	56.229	-0.107	-0.107	0.000	0.000	0.000	0.000
102	A	129	LYS	1	0.842	0.937	56.380	5.273	5.273	0.000	0.000	0.000	0.000
103	A	130	GLN	0	-0.009	-0.038	50.075	-0.042	-0.042	0.000	0.000	0.000	0.000
104	A	131	ALA	0	0.030	0.017	51.142	-0.130	-0.130	0.000	0.000	0.000	0.000
105	A	132	GLY	0	-0.012	-0.002	49.525	-0.092	-0.092	0.000	0.000	0.000	0.000
106	A	133	GLN	0	-0.017	-0.036	46.494	0.003	0.003	0.000	0.000	0.000	0.000
107	A	134	GLN	0	-0.022	-0.017	46.607	-0.172	-0.172	0.000	0.000	0.000	0.000
108	A	135	TRP	0	-0.026	-0.006	43.343	-0.091	-0.091	0.000	0.000	0.000	0.000
109	A	136	PHE	0	0.034	-0.005	40.357	-0.136	-0.136	0.000	0.000	0.000	0.000
110	A	137	MET	0	-0.039	0.009	43.024	-0.152	-0.152	0.000	0.000	0.000	0.000
111	A	138	LYS	1	0.822	0.910	44.123	6.859	6.859	0.000	0.000	0.000	0.000
112	A	139	ALA	0	-0.013	-0.020	42.471	-0.076	-0.076	0.000	0.000	0.000	0.000
113	A	140	ALA	0	0.033	0.016	39.724	-0.179	-0.179	0.000	0.000	0.000	0.000
114	A	141	ARG	1	0.853	0.925	39.939	6.659	6.659	0.000	0.000	0.000	0.000
115	A	142	GLU	-1	-0.852	-0.907	41.624	-7.256	-7.256	0.000	0.000	0.000	0.000
116	A	143	ARG	1	0.728	0.846	37.183	7.840	7.840	0.000	0.000	0.000	0.000
117	A	144	GLY	0	-0.013	-0.002	36.913	-0.280	-0.280	0.000	0.000	0.000	0.000
118	A	145	MET	0	-0.091	-0.007	35.852	-0.204	-0.204	0.000	0.000	0.000	0.000
119	A	146	ASN	0	0.004	-0.021	38.077	0.240	0.240	0.000	0.000	0.000	0.000
120	A	147	ASN	0	0.006	-0.006	36.331	0.233	0.233	0.000	0.000	0.000	0.000
121	A	148	PHE	0	0.014	0.003	39.392	-0.140	-0.140	0.000	0.000	0.000	0.000
122	A	149	LEU	0	0.013	0.023	39.443	0.030	0.030	0.000	0.000	0.000	0.000
123	A	150	PHE	0	-0.003	-0.001	42.265	0.003	0.003	0.000	0.000	0.000	0.000
124	A	151	PHE	0	0.000	-0.013	42.757	-0.040	-0.040	0.000	0.000	0.000	0.000
125	A	152	THR	0	0.017	0.026	45.635	0.077	0.077	0.000	0.000	0.000	0.000
126	A	153	ASN	0	-0.035	-0.022	45.092	-0.157	-0.157	0.000	0.000	0.000	0.000
127	A	154	SER	0	0.000	-0.006	48.420	0.065	0.065	0.000	0.000	0.000	0.000
128	A	155	ALA	0	-0.006	0.017	52.092	-0.044	-0.044	0.000	0.000	0.000	0.000
129	A	156	PRO	0	0.077	0.015	54.926	0.009	0.009	0.000	0.000	0.000	0.000
130	A	157	TYR	0	0.057	0.038	57.456	0.064	0.064	0.000	0.000	0.000	0.000
131	A	158	PHE	0	-0.003	0.002	59.284	0.053	0.053	0.000	0.000	0.000	0.000
132	A	159	MET	0	-0.058	-0.010	59.254	0.044	0.044	0.000	0.000	0.000	0.000
133	A	160	THR	0	-0.038	-0.017	57.270	0.006	0.006	0.000	0.000	0.000	0.000
134	A	161	ARG	1	0.743	0.809	57.178	5.443	5.443	0.000	0.000	0.000	0.000
135	A	162	SER	0	-0.049	-0.023	58.617	0.078	0.078	0.000	0.000	0.000	0.000
136	A	163	ALA	0	-0.021	-0.004	61.399	0.050	0.050	0.000	0.000	0.000	0.000
137	A	164	SER	0	-0.005	-0.017	58.514	-0.002	-0.002	0.000	0.000	0.000	0.000
138	A	165	THR	0	-0.060	-0.052	53.828	-0.082	-0.082	0.000	0.000	0.000	0.000
139	A	166	VAL	0	-0.001	0.007	53.865	-0.124	-0.124	0.000	0.000	0.000	0.000
140	A	167	SER	0	-0.005	0.006	53.389	0.110	0.110	0.000	0.000	0.000	0.000
141	A	168	THR	0	0.012	-0.020	56.197	0.002	0.002	0.000	0.000	0.000	0.000
142	A	169	ASP	-1	-0.817	-0.868	56.819	-5.279	-5.279	0.000	0.000	0.000	0.000
143	A	170	GLN	0	0.048	0.030	49.205	-0.025	-0.025	0.000	0.000	0.000	0.000
144	A	171	ASP	-1	-0.898	-0.936	54.486	-5.355	-5.355	0.000	0.000	0.000	0.000
145	A	172	CYS	0	-0.048	-0.033	54.494	-0.014	-0.014	0.000	0.000	0.000	0.000
146	A	173	ILE	0	0.024	0.033	52.663	-0.006	-0.006	0.000	0.000	0.000	0.000
147	A	174	ASN	0	0.037	0.022	54.477	0.214	0.214	0.000	0.000	0.000	0.000
148	A	175	LEU	0	-0.054	-0.033	55.614	-0.020	-0.020	0.000	0.000	0.000	0.000
149	A	176	GLN	0	-0.001	0.002	58.161	0.068	0.068	0.000	0.000	0.000	0.000
150	A	177	ASN	0	0.019	-0.016	60.783	-0.112	-0.112	0.000	0.000	0.000	0.000
151	A	178	ASP	-1	-0.854	-0.905	62.094	-4.926	-4.926	0.000	0.000	0.000	0.000
152	A	179	LYS	1	0.868	0.929	60.662	4.923	4.923	0.000	0.000	0.000	0.000
153	A	180	PHE	0	0.009	0.002	54.929	-0.086	-0.086	0.000	0.000	0.000	0.000
154	A	181	ASP	-1	-0.797	-0.884	57.147	-5.238	-5.238	0.000	0.000	0.000	0.000
155	A	182	ASP	-1	-0.827	-0.900	58.873	-5.125	-5.125	0.000	0.000	0.000	0.000
156	A	183	PHE	0	-0.003	-0.013	51.887	-0.042	-0.042	0.000	0.000	0.000	0.000
157	A	184	ALA	0	0.003	0.001	54.125	-0.091	-0.091	0.000	0.000	0.000	0.000
158	A	185	ARG	1	0.857	0.882	54.858	5.104	5.104	0.000	0.000	0.000	0.000
159	A	186	PHE	0	-0.043	-0.013	53.784	-0.016	-0.016	0.000	0.000	0.000	0.000
160	A	187	LEU	0	0.004	0.004	50.174	-0.061	-0.061	0.000	0.000	0.000	0.000
161	A	188	VAL	0	-0.001	-0.001	52.072	-0.114	-0.114	0.000	0.000	0.000	0.000
162	A	189	LYS	1	0.930	0.981	53.531	5.253	5.253	0.000	0.000	0.000	0.000
163	A	190	SER	0	-0.017	-0.019	52.525	0.022	0.022	0.000	0.000	0.000	0.000
164	A	191	ALA	0	-0.002	-0.007	49.407	-0.061	-0.061	0.000	0.000	0.000	0.000
165	A	192	GLN	0	-0.049	-0.028	50.827	-0.082	-0.082	0.000	0.000	0.000	0.000
166	A	193	HIS	0	0.023	0.022	53.315	0.063	0.063	0.000	0.000	0.000	0.000
167	A	194	PHE	0	-0.023	-0.016	49.379	-0.024	-0.024	0.000	0.000	0.000	0.000
168	A	195	ARG	1	0.888	0.936	45.429	6.795	6.795	0.000	0.000	0.000	0.000
169	A	196	GLU	-1	-0.909	-0.940	50.570	-5.747	-5.747	0.000	0.000	0.000	0.000
170	A	197	GLN	0	-0.052	-0.008	51.752	0.035	0.035	0.000	0.000	0.000	0.000
171	A	198	GLY	0	0.009	0.012	49.482	-0.079	-0.079	0.000	0.000	0.000	0.000
172	A	199	PHE	0	-0.066	-0.041	45.499	-0.207	-0.207	0.000	0.000	0.000	0.000
173	A	200	HIS	0	-0.003	-0.002	42.413	0.187	0.187	0.000	0.000	0.000	0.000
174	A	201	VAL	0	0.010	0.012	43.384	-0.204	-0.204	0.000	0.000	0.000	0.000
175	A	202	ASN	0	0.027	0.017	40.686	0.313	0.313	0.000	0.000	0.000	0.000
176	A	203	TYR	0	-0.009	0.003	37.645	-0.057	-0.057	0.000	0.000	0.000	0.000
177	A	204	ILE	0	0.016	0.006	43.510	0.047	0.047	0.000	0.000	0.000	0.000
178	A	205	SER	0	-0.031	-0.033	42.238	0.004	0.004	0.000	0.000	0.000	0.000
179	A	206	PRO	0	0.012	0.017	44.994	0.036	0.036	0.000	0.000	0.000	0.000
180	A	207	ASN	0	-0.014	-0.020	46.534	0.140	0.140	0.000	0.000	0.000	0.000
181	A	208	ASN	0	0.055	0.014	42.194	-0.288	-0.288	0.000	0.000	0.000	0.000
182	A	209	GLU	-1	-0.824	-0.893	39.826	-7.407	-7.407	0.000	0.000	0.000	0.000
183	A	210	PRO	0	0.042	0.037	43.454	0.134	0.134	0.000	0.000	0.000	0.000
184	A	211	ASN	0	0.034	0.014	42.216	0.075	0.075	0.000	0.000	0.000	0.000
185	A	212	GLY	0	-0.021	0.000	45.553	0.058	0.058	0.000	0.000	0.000	0.000
186	A	213	GLN	0	-0.044	-0.042	46.204	0.131	0.131	0.000	0.000	0.000	0.000
187	A	214	TRP	0	-0.008	-0.032	44.179	0.073	0.073	0.000	0.000	0.000	0.000
188	A	215	HIS	0	0.006	0.025	50.131	-0.036	-0.036	0.000	0.000	0.000	0.000
189	A	216	ALA	0	-0.040	-0.009	50.682	0.096	0.096	0.000	0.000	0.000	0.000
190	A	217	ASN	0	-0.033	-0.014	46.937	0.019	0.019	0.000	0.000	0.000	0.000
191	A	218	SER	0	0.047	0.017	50.967	0.028	0.028	0.000	0.000	0.000	0.000
192	A	219	PHE	0	-0.019	0.001	44.912	0.018	0.018	0.000	0.000	0.000	0.000
193	A	220	GLN	0	-0.045	-0.042	45.116	-0.168	-0.168	0.000	0.000	0.000	0.000
194	A	221	GLU	-1	-0.734	-0.802	49.411	-5.993	-5.993	0.000	0.000	0.000	0.000
195	A	222	GLY	0	0.033	0.009	48.675	-0.176	-0.176	0.000	0.000	0.000	0.000
196	A	223	SER	0	-0.032	-0.033	49.303	0.210	0.210	0.000	0.000	0.000	0.000
197	A	224	PHE	0	-0.021	0.016	49.110	-0.124	-0.124	0.000	0.000	0.000	0.000
198	A	225	ALA	0	-0.019	-0.011	49.416	0.101	0.101	0.000	0.000	0.000	0.000
199	A	226	THR	0	0.047	0.009	49.274	-0.113	-0.113	0.000	0.000	0.000	0.000
200	A	227	LYS	1	0.855	0.906	46.645	6.517	6.517	0.000	0.000	0.000	0.000
201	A	228	ALA	0	0.015	0.019	49.843	-0.015	-0.015	0.000	0.000	0.000	0.000
202	A	229	ASP	-1	-0.760	-0.879	52.214	-5.727	-5.727	0.000	0.000	0.000	0.000
203	A	230	LEU	0	-0.006	-0.009	46.141	-0.015	-0.015	0.000	0.000	0.000	0.000
204	A	231	TYR	0	-0.049	-0.038	50.135	-0.079	-0.079	0.000	0.000	0.000	0.000
205	A	232	ARG	1	0.901	0.953	51.466	5.398	5.398	0.000	0.000	0.000	0.000
206	A	233	MET	0	-0.025	0.013	51.086	0.087	0.087	0.000	0.000	0.000	0.000
207	A	234	VAL	0	-0.033	-0.017	47.623	-0.020	-0.020	0.000	0.000	0.000	0.000
208	A	235	GLU	-1	-0.827	-0.886	50.573	-5.667	-5.667	0.000	0.000	0.000	0.000
209	A	236	GLU	-1	-0.805	-0.918	53.774	-5.353	-5.353	0.000	0.000	0.000	0.000
210	A	237	LEU	0	-0.025	-0.016	49.348	0.036	0.036	0.000	0.000	0.000	0.000
211	A	238	ASP	-1	-0.893	-0.934	51.145	-6.212	-6.212	0.000	0.000	0.000	0.000
212	A	239	LYS	1	0.925	0.949	52.418	5.335	5.335	0.000	0.000	0.000	0.000
213	A	240	ALA	0	0.038	0.017	54.968	0.047	0.047	0.000	0.000	0.000	0.000
214	A	241	ILE	0	-0.019	-0.020	49.090	0.023	0.023	0.000	0.000	0.000	0.000
215	A	242	SER	0	-0.034	-0.011	53.290	-0.056	-0.056	0.000	0.000	0.000	0.000
216	A	243	GLU	-1	-0.974	-0.986	55.107	-5.327	-5.327	0.000	0.000	0.000	0.000
217	A	244	ALA	0	-0.028	-0.009	54.879	0.057	0.057	0.000	0.000	0.000	0.000
218	A	245	GLN	0	-0.080	-0.029	54.083	-0.040	-0.040	0.000	0.000	0.000	0.000
219	A	246	ILE	0	-0.009	0.010	50.568	-0.054	-0.054	0.000	0.000	0.000	0.000
220	A	247	ASP	-1	-0.901	-0.948	45.470	-7.169	-7.169	0.000	0.000	0.000	0.000
221	A	248	THR	0	-0.059	-0.048	45.868	-0.117	-0.117	0.000	0.000	0.000	0.000
222	A	249	LYS	1	0.857	0.926	42.636	7.277	7.277	0.000	0.000	0.000	0.000
223	A	250	ILE	0	-0.011	0.011	44.832	-0.068	-0.068	0.000	0.000	0.000	0.000
224	A	251	LEU	0	-0.007	-0.002	38.446	-0.114	-0.114	0.000	0.000	0.000	0.000
225	A	252	ILE	0	0.027	0.030	42.243	0.125	0.125	0.000	0.000	0.000	0.000
226	A	253	PRO	0	-0.002	-0.008	40.114	-0.179	-0.179	0.000	0.000	0.000	0.000
227	A	254	GLU	-1	-0.705	-0.799	39.491	-7.785	-7.785	0.000	0.000	0.000	0.000
228	A	255	VAL	0	0.006	0.002	38.390	0.106	0.106	0.000	0.000	0.000	0.000
229	A	256	GLY	0	0.028	-0.001	38.494	-0.207	-0.207	0.000	0.000	0.000	0.000
230	A	257	ASP	-1	-0.820	-0.905	36.221	-8.278	-8.278	0.000	0.000	0.000	0.000
231	A	258	MET	0	-0.003	-0.007	30.018	0.080	0.080	0.000	0.000	0.000	0.000
232	A	259	LYS	1	0.864	0.929	35.407	7.632	7.632	0.000	0.000	0.000	0.000
233	A	260	TYR	0	0.003	0.002	37.230	0.068	0.068	0.000	0.000	0.000	0.000
234	A	261	LEU	0	-0.008	-0.006	35.029	0.135	0.135	0.000	0.000	0.000	0.000
235	A	262	PHE	0	-0.047	-0.042	33.716	-0.044	-0.044	0.000	0.000	0.000	0.000
236	A	263	GLU	-1	-0.914	-0.945	39.765	-6.650	-6.650	0.000	0.000	0.000	0.000
237	A	264	ILE	0	-0.089	-0.057	40.234	-0.149	-0.149	0.000	0.000	0.000	0.000
238	A	265	ASP	-1	-0.836	-0.907	42.979	-6.384	-6.384	0.000	0.000	0.000	0.000
239	A	266	SER	0	-0.005	-0.005	46.646	0.011	0.011	0.000	0.000	0.000	0.000
240	A	267	ILE	0	-0.074	-0.033	49.706	0.188	0.188	0.000	0.000	0.000	0.000
241	A	268	ALA	0	0.017	0.007	50.608	-0.071	-0.071	0.000	0.000	0.000	0.000
242	A	269	LYS	1	0.836	0.903	51.989	5.538	5.538	0.000	0.000	0.000	0.000
243	A	270	THR	0	0.011	-0.001	46.118	-0.005	-0.005	0.000	0.000	0.000	0.000
244	A	271	PRO	0	-0.031	0.018	45.765	-0.034	-0.034	0.000	0.000	0.000	0.000
245	A	272	ASP	-1	-0.785	-0.920	43.264	-6.927	-6.927	0.000	0.000	0.000	0.000
246	A	273	ASP	-1	-0.862	-0.942	42.364	-7.016	-7.016	0.000	0.000	0.000	0.000
247	A	274	ILE	0	-0.011	0.003	41.024	0.030	0.030	0.000	0.000	0.000	0.000
248	A	275	ILE	0	-0.003	-0.005	36.121	0.042	0.042	0.000	0.000	0.000	0.000
249	A	276	HIS	1	0.826	0.908	39.369	7.687	7.687	0.000	0.000	0.000	0.000
250	A	277	SER	0	0.066	0.035	43.128	0.170	0.170	0.000	0.000	0.000	0.000
251	A	278	MET	0	-0.053	-0.024	44.319	0.123	0.123	0.000	0.000	0.000	0.000
252	A	279	PHE	0	0.044	0.018	40.822	0.029	0.029	0.000	0.000	0.000	0.000
253	A	280	TYR	0	0.039	-0.003	38.255	-0.164	-0.164	0.000	0.000	0.000	0.000
254	A	281	LYS	1	0.877	0.948	43.988	6.853	6.853	0.000	0.000	0.000	0.000
255	A	282	ASP	-1	-0.881	-0.939	46.908	-6.638	-6.638	0.000	0.000	0.000	0.000
256	A	283	GLY	0	0.003	0.031	47.469	0.075	0.075	0.000	0.000	0.000	0.000
257	A	284	GLN	0	-0.004	-0.014	48.308	0.149	0.149	0.000	0.000	0.000	0.000
258	A	285	TYR	0	-0.044	-0.027	49.329	0.126	0.126	0.000	0.000	0.000	0.000
259	A	286	SER	0	-0.019	-0.018	47.005	-0.111	-0.111	0.000	0.000	0.000	0.000
260	A	287	VAL	0	0.013	-0.015	45.401	0.149	0.149	0.000	0.000	0.000	0.000
261	A	288	LEU	0	-0.043	-0.020	42.553	0.013	0.013	0.000	0.000	0.000	0.000
262	A	289	LYS	1	0.873	0.940	46.249	5.971	5.971	0.000	0.000	0.000	0.000
263	A	290	PHE	0	-0.050	-0.007	48.875	0.093	0.093	0.000	0.000	0.000	0.000
264	A	291	LYS	1	0.947	0.972	47.934	5.997	5.997	0.000	0.000	0.000	0.000
265	A	292	ASN	0	-0.072	-0.052	47.635	-0.200	-0.200	0.000	0.000	0.000	0.000
266	A	293	LEU	0	0.020	0.013	43.816	-0.066	-0.066	0.000	0.000	0.000	0.000
267	A	294	PHE	0	-0.031	-0.024	36.476	-0.089	-0.089	0.000	0.000	0.000	0.000
268	A	295	ASN	0	0.005	0.021	39.644	0.013	0.013	0.000	0.000	0.000	0.000
269	A	296	CYS	0	-0.043	-0.027	36.172	-0.352	-0.352	0.000	0.000	0.000	0.000
270	A	297	VAL	0	0.012	0.027	36.812	0.221	0.221	0.000	0.000	0.000	0.000
271	A	298	ALA	0	-0.003	-0.006	36.141	-0.286	-0.286	0.000	0.000	0.000	0.000
272	A	299	ALA	0	-0.005	-0.009	35.172	0.245	0.245	0.000	0.000	0.000	0.000
273	A	300	HIS	1	0.776	0.890	34.668	7.653	7.653	0.000	0.000	0.000	0.000
274	A	301	ASP	-1	-0.708	-0.825	29.393	-10.188	-10.188	0.000	0.000	0.000	0.000
275	A	302	TYR	0	-0.037	-0.045	31.638	-0.288	-0.288	0.000	0.000	0.000	0.000
276	A	303	TRP	0	-0.017	-0.014	33.607	-0.023	-0.023	0.000	0.000	0.000	0.000
277	A	304	SER	0	0.044	0.041	30.913	-0.095	-0.095	0.000	0.000	0.000	0.000
278	A	305	ALA	0	0.013	0.009	27.173	-0.323	-0.323	0.000	0.000	0.000	0.000
279	A	306	TYR	0	-0.079	-0.036	25.860	-0.299	-0.299	0.000	0.000	0.000	0.000
280	A	307	PRO	0	0.030	0.016	26.319	0.267	0.267	0.000	0.000	0.000	0.000
281	A	308	ALA	0	0.068	-0.003	21.669	0.004	0.004	0.000	0.000	0.000	0.000
282	A	309	THR	0	0.013	-0.001	23.761	-0.204	-0.204	0.000	0.000	0.000	0.000
283	A	310	LEU	0	0.025	0.030	25.612	0.009	0.009	0.000	0.000	0.000	0.000
284	A	311	LEU	0	-0.032	-0.005	22.231	-0.020	-0.020	0.000	0.000	0.000	0.000
285	A	312	VAL	0	-0.005	-0.027	21.216	-0.039	-0.039	0.000	0.000	0.000	0.000
286	A	313	ASP	-1	-0.890	-0.935	24.585	-10.484	-10.484	0.000	0.000	0.000	0.000
287	A	314	ILE	0	-0.043	-0.023	27.663	0.162	0.162	0.000	0.000	0.000	0.000
288	A	315	ARG	1	0.770	0.853	26.093	10.520	10.520	0.000	0.000	0.000	0.000
289	A	316	ASN	0	0.013	-0.008	23.651	-0.084	-0.084	0.000	0.000	0.000	0.000
290	A	317	ARG	1	0.835	0.931	27.661	8.449	8.449	0.000	0.000	0.000	0.000
291	A	318	ILE	0	0.009	0.009	30.818	0.223	0.223	0.000	0.000	0.000	0.000
292	A	319	HIS	0	0.057	0.038	28.098	0.293	0.293	0.000	0.000	0.000	0.000
293	A	320	LYS	1	0.844	0.934	30.647	9.036	9.036	0.000	0.000	0.000	0.000
294	A	321	GLU	-1	-0.794	-0.876	32.036	-8.128	-8.128	0.000	0.000	0.000	0.000
295	A	322	LEU	0	0.016	0.020	33.894	0.245	0.245	0.000	0.000	0.000	0.000
296	A	323	SER	0	-0.048	-0.034	31.972	0.128	0.128	0.000	0.000	0.000	0.000
297	A	324	ALA	0	-0.030	-0.013	34.085	0.055	0.055	0.000	0.000	0.000	0.000
298	A	325	ASN	0	-0.036	-0.030	36.723	0.067	0.067	0.000	0.000	0.000	0.000
299	A	326	GLY	0	-0.028	-0.010	38.239	0.214	0.214	0.000	0.000	0.000	0.000
300	A	327	HIS	0	-0.016	-0.022	38.909	0.243	0.243	0.000	0.000	0.000	0.000
301	A	328	ASN	0	-0.075	-0.027	34.126	-0.174	-0.174	0.000	0.000	0.000	0.000
302	A	329	THR	0	-0.030	-0.004	36.250	-0.019	-0.019	0.000	0.000	0.000	0.000
303	A	330	LYS	1	0.831	0.902	32.591	9.179	9.179	0.000	0.000	0.000	0.000
304	A	331	PHE	0	0.074	0.024	30.461	0.209	0.209	0.000	0.000	0.000	0.000
305	A	332	TRP	0	-0.056	-0.047	32.085	-0.220	-0.220	0.000	0.000	0.000	0.000
306	A	333	ALA	0	0.035	0.029	30.396	0.202	0.202	0.000	0.000	0.000	0.000
307	A	334	SER	0	-0.051	-0.091	32.366	-0.173	-0.173	0.000	0.000	0.000	0.000
308	A	335	GLU	-1	-0.811	-0.903	34.410	-7.635	-7.635	0.000	0.000	0.000	0.000
309	A	336	TYR	0	-0.004	-0.020	29.509	-0.241	-0.241	0.000	0.000	0.000	0.000
310	A	337	CYS	0	-0.042	-0.014	32.630	0.063	0.063	0.000	0.000	0.000	0.000
311	A	338	ILE	0	-0.021	0.000	28.407	-0.013	-0.013	0.000	0.000	0.000	0.000
312	A	339	LEU	0	0.013	0.015	32.464	0.238	0.238	0.000	0.000	0.000	0.000
313	A	340	GLU	-1	-0.807	-0.868	30.230	-9.152	-9.152	0.000	0.000	0.000	0.000
314	A	341	LYS	1	0.924	0.955	32.785	7.838	7.838	0.000	0.000	0.000	0.000
315	A	342	ASN	0	0.036	0.009	27.885	-0.155	-0.155	0.000	0.000	0.000	0.000
316	A	343	GLU	-1	-0.848	-0.921	26.064	-10.113	-10.113	0.000	0.000	0.000	0.000
317	A	344	GLU	-1	-0.787	-0.845	22.128	-12.061	-12.061	0.000	0.000	0.000	0.000
318	A	345	ILE	0	-0.024	-0.015	25.538	-0.230	-0.230	0.000	0.000	0.000	0.000
319	A	346	THR	0	-0.045	-0.010	27.998	0.308	0.308	0.000	0.000	0.000	0.000
320	A	347	MET	0	0.017	0.010	26.105	-0.069	-0.069	0.000	0.000	0.000	0.000
321	A	348	PRO	0	0.016	0.017	31.693	0.095	0.095	0.000	0.000	0.000	0.000
322	A	349	ALA	0	0.002	0.002	31.695	-0.253	-0.253	0.000	0.000	0.000	0.000
323	A	350	SER	0	0.005	-0.028	27.999	0.096	0.096	0.000	0.000	0.000	0.000
324	A	351	PRO	0	0.069	0.031	26.346	-0.108	-0.108	0.000	0.000	0.000	0.000
325	A	352	GLU	-1	-0.835	-0.904	24.015	-11.012	-11.012	0.000	0.000	0.000	0.000
326	A	353	ARG	1	0.847	0.912	24.644	8.702	8.702	0.000	0.000	0.000	0.000
327	A	354	SER	0	-0.016	-0.026	26.470	-0.167	-0.167	0.000	0.000	0.000	0.000
328	A	355	ILE	0	-0.032	-0.029	20.034	-0.144	-0.144	0.000	0.000	0.000	0.000
329	A	356	ASN	0	0.005	0.019	22.018	-0.963	-0.963	0.000	0.000	0.000	0.000
330	A	357	LEU	0	0.038	0.025	23.325	-0.196	-0.196	0.000	0.000	0.000	0.000
331	A	358	GLY	0	-0.001	-0.001	23.609	-0.038	-0.038	0.000	0.000	0.000	0.000
332	A	359	LEU	0	-0.025	-0.007	17.173	-0.342	-0.342	0.000	0.000	0.000	0.000
333	A	360	TYR	0	-0.048	-0.040	20.793	-0.378	-0.378	0.000	0.000	0.000	0.000
334	A	361	VAL	0	0.031	0.008	23.176	-0.009	-0.009	0.000	0.000	0.000	0.000
335	A	362	ALA	0	-0.006	0.000	20.128	-0.074	-0.074	0.000	0.000	0.000	0.000
336	A	363	ARG	1	0.824	0.902	19.766	11.873	11.873	0.000	0.000	0.000	0.000
337	A	364	ILE	0	0.006	0.026	20.896	-0.123	-0.123	0.000	0.000	0.000	0.000
338	A	365	ILE	0	0.024	0.024	22.969	-0.048	-0.048	0.000	0.000	0.000	0.000
339	A	366	HIS	0	0.029	0.011	17.182	-0.653	-0.653	0.000	0.000	0.000	0.000
340	A	367	ASN	0	-0.025	-0.021	19.907	-0.240	-0.240	0.000	0.000	0.000	0.000
341	A	368	ASH	0	0.017	-0.023	22.518	0.260	0.260	0.000	0.000	0.000	0.000
342	A	369	LEU	0	-0.022	0.006	22.483	0.207	0.207	0.000	0.000	0.000	0.000
343	A	370	THR	0	-0.077	-0.068	18.692	-0.083	-0.083	0.000	0.000	0.000	0.000
344	A	371	LEU	0	-0.033	-0.002	20.992	-0.087	-0.087	0.000	0.000	0.000	0.000
345	A	372	ALA	0	0.004	0.003	24.292	0.287	0.287	0.000	0.000	0.000	0.000
346	A	373	ASN	0	-0.062	-0.013	25.378	0.001	0.001	0.000	0.000	0.000	0.000
347	A	374	ALA	0	0.033	0.014	26.888	0.268	0.268	0.000	0.000	0.000	0.000
348	A	375	SER	0	-0.008	-0.022	27.730	-0.383	-0.383	0.000	0.000	0.000	0.000
349	A	376	ALA	0	-0.030	0.001	30.091	-0.012	-0.012	0.000	0.000	0.000	0.000
350	A	377	TRP	0	-0.018	-0.024	27.891	-0.137	-0.137	0.000	0.000	0.000	0.000
351	A	378	GLN	0	-0.066	-0.033	29.943	0.195	0.195	0.000	0.000	0.000	0.000
352	A	379	TRP	0	-0.001	-0.002	28.164	0.089	0.089	0.000	0.000	0.000	0.000
353	A	380	TRP	0	0.127	0.055	33.385	0.154	0.154	0.000	0.000	0.000	0.000
354	A	381	THR	0	-0.070	-0.025	36.544	-0.059	-0.059	0.000	0.000	0.000	0.000
355	A	382	ALA	0	0.035	0.004	35.432	-0.182	-0.182	0.000	0.000	0.000	0.000
356	A	383	VAL	0	-0.001	0.006	35.695	-0.158	-0.158	0.000	0.000	0.000	0.000
357	A	384	SER	0	0.004	-0.037	37.064	0.266	0.266	0.000	0.000	0.000	0.000
358	A	385	LEU	0	0.029	0.020	38.874	-0.051	-0.051	0.000	0.000	0.000	0.000
359	A	386	GLY	0	0.004	0.031	37.619	0.031	0.031	0.000	0.000	0.000	0.000
360	A	387	GLU	-1	-0.830	-0.899	30.147	-9.686	-9.686	0.000	0.000	0.000	0.000
361	A	388	ASP	-1	-0.808	-0.903	32.285	-8.460	-8.460	0.000	0.000	0.000	0.000
362	A	389	VAL	0	0.026	0.018	32.189	-0.092	-0.092	0.000	0.000	0.000	0.000
363	A	390	PRO	0	-0.025	0.006	30.600	-0.139	-0.139	0.000	0.000	0.000	0.000
364	A	391	ILE	0	0.006	-0.003	31.658	-0.131	-0.131	0.000	0.000	0.000	0.000
365	A	392	GLN	0	-0.012	-0.013	34.604	-0.037	-0.037	0.000	0.000	0.000	0.000
366	A	393	LEU	0	-0.052	-0.029	36.487	-0.028	-0.028	0.000	0.000	0.000	0.000
367	A	394	LEU	0	0.005	-0.011	37.272	0.051	0.051	0.000	0.000	0.000	0.000
368	A	395	PRO	0	-0.009	-0.002	41.380	0.054	0.054	0.000	0.000	0.000	0.000
369	A	396	LEU	0	0.031	0.023	44.448	-0.095	-0.095	0.000	0.000	0.000	0.000
370	A	397	GLU	-1	-0.914	-0.964	46.045	-6.461	-6.461	0.000	0.000	0.000	0.000
371	A	398	GLY	0	-0.001	-0.003	47.251	0.125	0.125	0.000	0.000	0.000	0.000
372	A	399	SER	0	-0.049	0.000	48.678	0.176	0.176	0.000	0.000	0.000	0.000
373	A	400	ASN	0	0.038	0.007	48.412	-0.156	-0.156	0.000	0.000	0.000	0.000
374	A	401	GLY	0	0.056	0.024	46.683	-0.072	-0.072	0.000	0.000	0.000	0.000
375	A	402	LEU	0	0.023	0.001	47.560	-0.062	-0.062	0.000	0.000	0.000	0.000
376	A	403	SER	0	-0.039	-0.024	49.011	0.012	0.012	0.000	0.000	0.000	0.000
377	A	404	LEU	0	0.049	0.029	43.684	-0.002	-0.002	0.000	0.000	0.000	0.000
378	A	405	GLN	0	-0.024	0.008	47.163	-0.091	-0.091	0.000	0.000	0.000	0.000
379	A	406	TYR	0	-0.025	-0.031	49.680	0.037	0.037	0.000	0.000	0.000	0.000
380	A	407	ASP	-1	-0.732	-0.859	46.846	-6.685	-6.685	0.000	0.000	0.000	0.000
381	A	408	GLY	0	-0.003	-0.010	44.484	0.038	0.038	0.000	0.000	0.000	0.000
382	A	409	GLU	-1	-0.933	-0.957	39.215	-7.733	-7.733	0.000	0.000	0.000	0.000
383	A	410	ILE	0	-0.034	-0.012	36.081	-0.059	-0.059	0.000	0.000	0.000	0.000
384	A	411	SER	0	0.039	0.031	34.344	-0.178	-0.178	0.000	0.000	0.000	0.000
385	A	412	THR	0	-0.042	-0.014	30.188	-0.111	-0.111	0.000	0.000	0.000	0.000
386	A	413	THR	0	0.066	0.018	29.681	-0.230	-0.230	0.000	0.000	0.000	0.000
387	A	414	LYS	1	0.835	0.896	23.193	11.902	11.902	0.000	0.000	0.000	0.000
388	A	415	MET	0	0.006	0.030	24.796	-0.501	-0.501	0.000	0.000	0.000	0.000
389	A	416	LEU	0	-0.014	0.023	26.769	-0.169	-0.169	0.000	0.000	0.000	0.000
390	A	417	TRP	0	-0.029	-0.034	23.734	-0.388	-0.388	0.000	0.000	0.000	0.000
391	A	418	THR	0	-0.039	-0.034	20.794	-0.329	-0.329	0.000	0.000	0.000	0.000
392	A	419	THR	0	0.028	0.001	22.435	-0.331	-0.331	0.000	0.000	0.000	0.000
393	A	420	ALA	0	-0.004	0.019	24.681	-0.209	-0.209	0.000	0.000	0.000	0.000
394	A	421	ASN	0	-0.013	-0.019	18.067	0.318	0.318	0.000	0.000	0.000	0.000
395	A	422	TYR	0	0.043	0.024	18.842	-0.763	-0.763	0.000	0.000	0.000	0.000
396	A	423	SER	0	0.011	-0.014	22.727	-0.049	-0.049	0.000	0.000	0.000	0.000
397	A	424	PHE	0	0.009	0.028	24.396	0.265	0.265	0.000	0.000	0.000	0.000
398	A	425	PHE	0	-0.043	-0.037	21.629	0.066	0.066	0.000	0.000	0.000	0.000
399	A	426	VAL	0	-0.020	-0.007	21.845	-0.169	-0.169	0.000	0.000	0.000	0.000
400	A	427	ARG	1	0.851	0.895	24.463	11.515	11.515	0.000	0.000	0.000	0.000
401	A	428	PRO	0	0.019	-0.001	27.940	-0.188	-0.188	0.000	0.000	0.000	0.000
402	A	429	GLY	0	0.023	0.020	30.608	0.045	0.045	0.000	0.000	0.000	0.000
403	A	430	MET	0	-0.068	-0.003	23.455	-0.263	-0.263	0.000	0.000	0.000	0.000
404	A	431	LYS	1	0.869	0.928	25.400	10.994	10.994	0.000	0.000	0.000	0.000
405	A	432	ARG	1	0.882	0.936	20.264	13.048	13.048	0.000	0.000	0.000	0.000
406	A	433	ILE	0	-0.022	0.005	18.265	0.363	0.363	0.000	0.000	0.000	0.000
407	A	434	ALA	0	0.004	0.006	17.724	-0.449	-0.449	0.000	0.000	0.000	0.000
408	A	435	ILE	0	-0.036	-0.012	11.120	-0.804	-0.804	0.000	0.000	0.000	0.000
409	A	436	LYS	1	0.902	0.958	13.397	17.191	17.191	0.000	0.000	0.000	0.000
410	A	437	PRO	0	0.006	0.010	9.539	-1.961	-1.961	0.000	0.000	0.000	0.000
411	A	438	THR	0	-0.006	-0.010	7.781	1.367	1.367	0.000	0.000	0.000	0.000
412	A	439	TYR	0	-0.016	0.005	8.935	1.545	1.545	0.000	0.000	0.000	0.000
413	A	440	LYS	1	0.899	0.946	10.762	15.718	15.718	0.000	0.000	0.000	0.000
414	A	441	ILE	0	0.023	0.022	11.310	-0.105	-0.105	0.000	0.000	0.000	0.000
415	A	442	SER	0	-0.028	-0.057	14.211	0.550	0.550	0.000	0.000	0.000	0.000
416	A	443	ASP	-1	-0.822	-0.916	16.762	-14.342	-14.342	0.000	0.000	0.000	0.000
417	A	444	LEU	0	0.037	0.015	18.576	-0.148	-0.148	0.000	0.000	0.000	0.000
418	A	445	GLU	-1	-0.831	-0.882	14.730	-15.668	-15.668	0.000	0.000	0.000	0.000
419	A	446	ALA	0	-0.019	-0.011	13.781	-0.436	-0.436	0.000	0.000	0.000	0.000
420	A	447	ALA	0	0.030	0.010	14.853	-0.291	-0.291	0.000	0.000	0.000	0.000
421	A	448	THR	0	-0.041	-0.018	16.415	0.235	0.235	0.000	0.000	0.000	0.000
422	A	449	SER	0	-0.058	-0.041	11.062	-0.671	-0.671	0.000	0.000	0.000	0.000
423	A	450	LEU	0	-0.063	-0.029	7.305	-0.671	-0.671	0.000	0.000	0.000	0.000
424	A	451	MET	0	-0.046	0.019	11.469	0.361	0.361	0.000	0.000	0.000	0.000
425	A	452	ILE	0	-0.007	0.005	10.122	-0.719	-0.719	0.000	0.000	0.000	0.000
426	A	453	SER	0	0.035	0.037	13.844	0.767	0.767	0.000	0.000	0.000	0.000
427	A	454	SER	0	0.041	0.004	15.043	-1.233	-1.233	0.000	0.000	0.000	0.000
428	A	455	TYR	0	0.024	0.002	17.485	1.009	1.009	0.000	0.000	0.000	0.000
429	A	456	THR	0	-0.028	-0.034	20.203	-0.548	-0.548	0.000	0.000	0.000	0.000
430	A	457	ASP	-1	-0.701	-0.843	22.304	-12.145	-12.145	0.000	0.000	0.000	0.000
431	A	458	GLY	0	-0.048	-0.021	23.625	0.521	0.521	0.000	0.000	0.000	0.000
432	A	459	LYS	1	0.791	0.893	23.799	11.640	11.640	0.000	0.000	0.000	0.000
433	A	460	GLU	-1	-0.917	-0.945	20.516	-14.421	-14.421	0.000	0.000	0.000	0.000
434	A	461	VAL	0	-0.034	-0.009	16.331	0.252	0.252	0.000	0.000	0.000	0.000
435	A	462	VAL	0	0.004	0.017	17.118	-0.895	-0.895	0.000	0.000	0.000	0.000
436	A	463	THR	0	-0.010	-0.026	12.285	-0.105	-0.105	0.000	0.000	0.000	0.000
437	A	464	VAL	0	-0.001	0.001	15.497	-0.237	-0.237	0.000	0.000	0.000	0.000
438	A	465	ALA	0	-0.009	-0.010	11.255	-0.152	-0.152	0.000	0.000	0.000	0.000
439	A	466	ILE	0	-0.007	-0.011	13.349	0.459	0.459	0.000	0.000	0.000	0.000
440	A	467	ASN	0	-0.039	-0.012	9.684	-0.036	-0.036	0.000	0.000	0.000	0.000
441	A	468	TYR	0	0.004	-0.038	12.258	0.739	0.739	0.000	0.000	0.000	0.000
442	A	469	SER	0	0.013	0.015	10.963	0.852	0.852	0.000	0.000	0.000	0.000
443	A	470	LYS	1	0.952	0.947	13.365	13.149	13.149	0.000	0.000	0.000	0.000
444	A	471	GLU	-1	-0.826	-0.891	8.832	-19.347	-19.347	0.000	0.000	0.000	0.000
445	A	472	ASN	0	-0.037	-0.024	9.270	-0.348	-0.348	0.000	0.000	0.000	0.000
446	A	473	GLN	0	0.013	0.009	5.194	-1.764	-1.764	0.000	0.000	0.000	0.000
447	A	474	VAL	0	-0.003	0.000	2.271	-3.398	-2.443	2.116	-0.700	-2.372	-0.001
448	A	475	ILE	0	0.007	-0.004	2.563	-7.358	-4.912	3.450	-2.387	-3.508	-0.028
449	A	476	SER	0	-0.039	-0.026	2.320	-12.010	-10.747	1.460	-0.774	-1.949	-0.008
450	A	477	LEU	0	0.005	0.000	4.023	5.940	6.158	0.002	-0.061	-0.160	0.000
451	A	478	ASN	0	-0.048	-0.031	7.483	1.084	1.084	0.000	0.000	0.000	0.000
452	A	479	CYS	0	0.057	0.022	9.256	2.647	2.647	0.000	0.000	0.000	0.000
453	A	480	ASP	-1	-0.777	-0.876	12.622	-17.178	-17.178	0.000	0.000	0.000	0.000
454	A	481	HIS	0	0.020	0.009	13.158	-1.981	-1.981	0.000	0.000	0.000	0.000
455	A	482	ALA	0	-0.018	0.018	12.948	0.046	0.046	0.000	0.000	0.000	0.000
456	A	483	GLN	0	0.049	0.005	9.094	-4.807	-4.807	0.000	0.000	0.000	0.000
457	A	484	LYS	1	0.814	0.883	9.866	15.330	15.330	0.000	0.000	0.000	0.000
458	A	485	GLY	0	0.062	0.036	12.131	1.018	1.018	0.000	0.000	0.000	0.000
459	A	486	LYS	1	0.941	0.998	13.636	14.264	14.264	0.000	0.000	0.000	0.000
460	A	487	VAL	0	0.015	0.016	11.763	-0.400	-0.400	0.000	0.000	0.000	0.000
461	A	488	TYR	0	0.005	0.015	15.144	0.883	0.883	0.000	0.000	0.000	0.000
462	A	489	LEU	0	-0.016	-0.010	13.973	-0.615	-0.615	0.000	0.000	0.000	0.000
463	A	490	THR	0	-0.005	0.006	17.249	0.982	0.982	0.000	0.000	0.000	0.000
464	A	491	THR	0	0.005	-0.031	16.436	-0.602	-0.602	0.000	0.000	0.000	0.000
465	A	492	ILE	0	0.052	0.018	19.204	0.485	0.485	0.000	0.000	0.000	0.000
466	A	493	ASP	-1	-0.803	-0.873	19.911	-13.924	-13.924	0.000	0.000	0.000	0.000
467	A	494	LYS	1	0.813	0.916	17.607	15.659	15.659	0.000	0.000	0.000	0.000
468	A	495	ASN	0	0.076	0.035	21.922	-0.389	-0.389	0.000	0.000	0.000	0.000
469	A	496	LEU	0	0.022	0.022	20.052	0.176	0.176	0.000	0.000	0.000	0.000
470	A	497	ARG	1	0.869	0.934	20.221	12.660	12.660	0.000	0.000	0.000	0.000
471	A	498	TYR	0	0.036	0.008	18.684	-1.256	-1.256	0.000	0.000	0.000	0.000
472	A	499	MET	0	-0.052	-0.033	15.385	0.595	0.595	0.000	0.000	0.000	0.000
473	A	500	GLY	0	0.038	0.030	15.955	-0.805	-0.805	0.000	0.000	0.000	0.000
474	A	501	GLU	-1	-0.881	-0.941	15.203	-18.184	-18.184	0.000	0.000	0.000	0.000
475	A	502	GLN	0	-0.012	-0.010	10.136	-0.827	-0.827	0.000	0.000	0.000	0.000
476	A	503	PRO	0	-0.016	-0.005	7.349	0.173	0.173	0.000	0.000	0.000	0.000
477	A	504	LEU	0	0.051	0.010	7.342	-3.339	-3.339	0.000	0.000	0.000	0.000
478	A	505	LYS	1	0.895	0.959	3.706	32.588	33.150	0.002	-0.246	-0.318	-0.001
479	A	506	LYS	1	0.920	0.958	1.842	-5.397	-5.138	7.532	-4.242	-3.549	-0.061
480	A	507	LEU	0	0.021	0.039	4.134	9.023	9.273	0.000	-0.077	-0.173	0.000
481	A	508	GLN	0	0.023	-0.014	5.648	-3.546	-3.546	0.000	0.000	0.000	0.000
482	A	509	LEU	0	0.020	0.015	7.118	2.721	2.721	0.000	0.000	0.000	0.000
483	A	510	PRO	0	0.031	0.020	9.081	0.046	0.046	0.000	0.000	0.000	0.000
484	A	511	ALA	0	0.011	0.034	11.850	-0.039	-0.039	0.000	0.000	0.000	0.000
485	A	512	ARG	1	0.796	0.882	12.798	14.541	14.541	0.000	0.000	0.000	0.000
486	A	513	SER	0	-0.037	-0.030	12.952	0.477	0.477	0.000	0.000	0.000	0.000
487	A	514	VAL	0	0.021	0.013	14.900	-0.415	-0.415	0.000	0.000	0.000	0.000
488	A	515	ALA	0	-0.009	-0.005	12.598	0.268	0.268	0.000	0.000	0.000	0.000
489	A	516	THR	0	-0.017	-0.009	14.706	-0.225	-0.225	0.000	0.000	0.000	0.000
490	A	517	ILE	0	-0.051	-0.031	11.212	-0.415	-0.415	0.000	0.000	0.000	0.000
491	A	518	VAL	0	0.021	0.021	14.580	0.183	0.183	0.000	0.000	0.000	0.000
492	A	519	VAL	0	-0.005	-0.011	13.428	-0.072	-0.072	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:28:LYS)