FMO DATABASE

FMODB ID: G59K1

Calculation Name: 5DJW-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5DJW

Chain ID: A

ChEMBL ID:

UniProt ID: Q8A2K6

Base Structure: X-ray

Registration Date: 2023-09-24

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

DOI:

IFIE MAP

IFIE Diagram

Modeling method

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

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	588
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-13492878.963328
FMO2-HF: Nuclear repulsion	13261530.53555
FMO2-HF: Total energy	-231348.427778
FMO2-MP2: Total energy	-232024.700924

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:46:SER)

Summations of interaction energy for fragment #1(A:46:SER)

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.
-5.725	-2.307	0.288	-1.842	-1.864	0

Interaction energy analysis for fragmet #1(A:46:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.026 / q_NPA : 0.013

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	48	THR	0	-0.035	-0.028	3.891	-1.373	0.662	-0.005	-1.081	-0.949	0.003
4	A	49	ASP	-1	-0.877	-0.927	6.224	-0.229	-0.229	0.000	0.000	0.000	0.000
5	A	50	GLY	0	-0.001	-0.005	9.791	-0.065	-0.065	0.000	0.000	0.000	0.000
6	A	51	LYS	1	0.781	0.882	11.599	0.508	0.508	0.000	0.000	0.000	0.000
7	A	52	ALA	0	0.021	0.035	9.598	-0.094	-0.094	0.000	0.000	0.000	0.000
8	A	53	ASN	0	-0.012	-0.023	5.687	0.032	0.032	0.000	0.000	0.000	0.000
9	A	54	ALA	0	-0.001	0.012	5.562	0.081	0.081	0.000	0.000	0.000	0.000
10	A	55	SER	0	-0.038	-0.020	2.641	-2.527	-1.196	0.293	-0.731	-0.893	-0.003
11	A	56	LEU	0	0.059	0.029	4.478	-0.017	0.035	0.000	-0.030	-0.022	0.000
12	A	57	THR	0	0.007	-0.011	5.263	-0.332	-0.332	0.000	0.000	0.000	0.000
13	A	58	VAL	0	0.042	0.019	7.506	-0.047	-0.047	0.000	0.000	0.000	0.000
14	A	59	PRO	0	-0.007	0.004	11.189	0.085	0.085	0.000	0.000	0.000	0.000
15	A	60	GLU	-1	-0.893	-0.947	13.696	0.219	0.219	0.000	0.000	0.000	0.000
16	A	61	GLY	0	-0.033	-0.016	16.221	-0.015	-0.015	0.000	0.000	0.000	0.000
17	A	62	THR	0	-0.045	-0.038	15.679	-0.020	-0.020	0.000	0.000	0.000	0.000
18	A	63	SER	0	-0.012	0.001	18.111	-0.022	-0.022	0.000	0.000	0.000	0.000
19	A	64	ILE	0	0.030	0.015	14.041	0.001	0.001	0.000	0.000	0.000	0.000
20	A	65	TYR	0	-0.042	-0.044	17.905	0.006	0.006	0.000	0.000	0.000	0.000
21	A	66	GLY	0	0.056	0.023	18.597	-0.022	-0.022	0.000	0.000	0.000	0.000
22	A	67	GLY	0	0.044	0.012	18.590	0.003	0.003	0.000	0.000	0.000	0.000
23	A	68	GLY	0	0.001	-0.010	19.563	-0.015	-0.015	0.000	0.000	0.000	0.000
24	A	69	GLU	-1	-0.824	-0.910	22.814	-0.115	-0.115	0.000	0.000	0.000	0.000
25	A	70	VAL	0	-0.020	-0.002	21.493	-0.011	-0.011	0.000	0.000	0.000	0.000
26	A	71	THR	0	0.005	0.001	24.800	0.012	0.012	0.000	0.000	0.000	0.000
27	A	72	GLY	0	-0.015	-0.048	25.895	-0.001	-0.001	0.000	0.000	0.000	0.000
28	A	73	SER	0	-0.062	-0.043	28.139	-0.002	-0.002	0.000	0.000	0.000	0.000
29	A	74	LEU	0	-0.055	-0.040	21.193	0.004	0.004	0.000	0.000	0.000	0.000
30	A	75	LEU	0	0.020	0.036	24.232	-0.010	-0.010	0.000	0.000	0.000	0.000
31	A	76	ARG	1	0.882	0.940	21.389	-0.025	-0.025	0.000	0.000	0.000	0.000
32	A	77	ASN	0	-0.005	-0.021	17.571	-0.013	-0.013	0.000	0.000	0.000	0.000
33	A	78	GLY	0	0.016	0.007	17.525	0.024	0.024	0.000	0.000	0.000	0.000
34	A	79	LYS	1	0.833	0.935	17.594	0.074	0.074	0.000	0.000	0.000	0.000
35	A	80	THR	0	-0.052	-0.036	15.256	-0.020	-0.020	0.000	0.000	0.000	0.000
36	A	81	ILE	0	0.010	0.020	17.257	0.038	0.038	0.000	0.000	0.000	0.000
37	A	82	LYS	1	0.808	0.876	17.447	0.195	0.195	0.000	0.000	0.000	0.000
38	A	83	LEU	0	-0.017	0.004	16.137	0.023	0.023	0.000	0.000	0.000	0.000
39	A	84	TRP	0	0.077	0.017	19.356	-0.039	-0.039	0.000	0.000	0.000	0.000
40	A	85	ASN	0	-0.034	-0.007	22.436	0.007	0.007	0.000	0.000	0.000	0.000
41	A	86	THR	0	0.074	-0.003	25.953	0.001	0.001	0.000	0.000	0.000	0.000
42	A	87	ASP	-1	-0.794	-0.869	29.657	-0.111	-0.111	0.000	0.000	0.000	0.000
43	A	88	SER	0	-0.070	-0.034	28.523	0.002	0.002	0.000	0.000	0.000	0.000
44	A	89	GLY	0	0.015	0.021	30.252	-0.001	-0.001	0.000	0.000	0.000	0.000
45	A	90	ALA	0	0.026	0.008	32.357	0.000	0.000	0.000	0.000	0.000	0.000
46	A	91	TYR	0	-0.078	-0.054	34.627	0.003	0.003	0.000	0.000	0.000	0.000
47	A	92	GLY	0	0.009	-0.001	31.603	-0.001	-0.001	0.000	0.000	0.000	0.000
48	A	93	VAL	0	0.009	0.008	28.327	-0.008	-0.008	0.000	0.000	0.000	0.000
49	A	94	ASP	-1	-0.843	-0.924	28.419	-0.065	-0.065	0.000	0.000	0.000	0.000
50	A	95	LYS	1	0.855	0.902	23.273	0.073	0.073	0.000	0.000	0.000	0.000
51	A	96	GLY	0	0.011	0.021	21.176	0.005	0.005	0.000	0.000	0.000	0.000
52	A	97	THR	0	0.022	0.013	21.888	-0.023	-0.023	0.000	0.000	0.000	0.000
53	A	98	ARG	1	0.864	0.943	22.157	0.182	0.182	0.000	0.000	0.000	0.000
54	A	99	LEU	0	0.018	0.009	23.844	0.012	0.012	0.000	0.000	0.000	0.000
55	A	100	TYR	0	-0.004	-0.013	26.417	-0.009	-0.009	0.000	0.000	0.000	0.000
56	A	101	GLN	0	-0.053	-0.044	25.625	-0.008	-0.008	0.000	0.000	0.000	0.000
57	A	102	SER	0	0.004	-0.006	20.551	-0.009	-0.009	0.000	0.000	0.000	0.000
58	A	103	HIS	0	0.015	0.004	20.004	-0.010	-0.010	0.000	0.000	0.000	0.000
59	A	104	PRO	0	0.009	0.017	14.852	0.004	0.004	0.000	0.000	0.000	0.000
60	A	105	TRP	0	-0.021	-0.040	15.168	-0.040	-0.040	0.000	0.000	0.000	0.000
61	A	106	MET	0	-0.033	-0.007	14.867	0.006	0.006	0.000	0.000	0.000	0.000
62	A	107	MET	0	-0.009	0.013	16.340	0.031	0.031	0.000	0.000	0.000	0.000
63	A	108	GLY	0	0.007	0.008	16.507	-0.006	-0.006	0.000	0.000	0.000	0.000
64	A	109	VAL	0	-0.026	-0.011	17.473	0.008	0.008	0.000	0.000	0.000	0.000
65	A	110	ARG	1	0.797	0.870	16.757	-0.181	-0.181	0.000	0.000	0.000	0.000
66	A	111	LYS	1	1.013	0.996	19.475	-0.181	-0.181	0.000	0.000	0.000	0.000
67	A	112	ASP	-1	-0.820	-0.885	22.333	0.101	0.101	0.000	0.000	0.000	0.000
68	A	113	GLY	0	0.038	0.005	24.196	-0.009	-0.009	0.000	0.000	0.000	0.000
69	A	114	THR	0	-0.065	-0.046	21.116	-0.004	-0.004	0.000	0.000	0.000	0.000
70	A	115	ALA	0	-0.016	0.011	19.804	0.004	0.004	0.000	0.000	0.000	0.000
71	A	116	PHE	0	0.032	0.018	13.309	0.019	0.019	0.000	0.000	0.000	0.000
72	A	117	GLY	0	0.012	-0.011	16.006	-0.015	-0.015	0.000	0.000	0.000	0.000
73	A	118	ILE	0	-0.030	-0.010	9.242	0.030	0.030	0.000	0.000	0.000	0.000
74	A	119	LEU	0	0.016	0.013	13.016	-0.004	-0.004	0.000	0.000	0.000	0.000
75	A	120	PHE	0	0.021	0.009	8.351	-0.088	-0.088	0.000	0.000	0.000	0.000
76	A	121	ASP	-1	-0.840	-0.908	12.722	-0.366	-0.366	0.000	0.000	0.000	0.000
77	A	122	THR	0	0.023	-0.001	13.965	-0.001	-0.001	0.000	0.000	0.000	0.000
78	A	123	THR	0	0.024	0.007	16.529	0.034	0.034	0.000	0.000	0.000	0.000
79	A	124	TRP	0	-0.014	0.004	16.637	0.033	0.033	0.000	0.000	0.000	0.000
80	A	125	LYS	1	0.840	0.918	18.148	0.271	0.271	0.000	0.000	0.000	0.000
81	A	126	ALA	0	-0.021	-0.021	13.866	-0.059	-0.059	0.000	0.000	0.000	0.000
82	A	127	GLU	-1	-0.807	-0.866	14.089	-0.233	-0.233	0.000	0.000	0.000	0.000
83	A	128	LEU	0	-0.004	0.019	12.464	-0.122	-0.122	0.000	0.000	0.000	0.000
84	A	129	SER	0	0.011	-0.018	10.873	0.071	0.071	0.000	0.000	0.000	0.000
85	A	130	SER	0	-0.023	-0.017	11.364	-0.106	-0.106	0.000	0.000	0.000	0.000
86	A	131	THR	0	-0.009	-0.001	12.929	0.040	0.040	0.000	0.000	0.000	0.000
87	A	132	ASP	-1	-0.868	-0.945	13.300	0.095	0.095	0.000	0.000	0.000	0.000
88	A	133	GLU	-1	-0.907	-0.943	10.693	0.535	0.535	0.000	0.000	0.000	0.000
89	A	134	LYS	1	0.742	0.884	6.551	-0.610	-0.610	0.000	0.000	0.000	0.000
90	A	135	ILE	0	0.011	0.002	8.910	-0.085	-0.085	0.000	0.000	0.000	0.000
91	A	136	GLU	-1	-0.861	-0.913	5.428	-2.500	-2.500	0.000	0.000	0.000	0.000
92	A	137	LEU	0	-0.031	-0.004	8.480	0.213	0.213	0.000	0.000	0.000	0.000
93	A	138	LYS	1	0.844	0.904	6.817	1.219	1.219	0.000	0.000	0.000	0.000
94	A	139	SER	0	-0.021	-0.018	10.496	0.152	0.152	0.000	0.000	0.000	0.000
95	A	140	GLU	-1	-0.837	-0.916	13.141	-0.349	-0.349	0.000	0.000	0.000	0.000
96	A	141	GLY	0	0.022	-0.003	14.576	0.072	0.072	0.000	0.000	0.000	0.000
97	A	142	ILE	0	-0.026	0.001	14.071	-0.057	-0.057	0.000	0.000	0.000	0.000
98	A	143	PRO	0	0.020	0.011	11.158	-0.055	-0.055	0.000	0.000	0.000	0.000
99	A	144	PHE	0	-0.011	-0.006	9.405	0.129	0.129	0.000	0.000	0.000	0.000
100	A	145	ARG	1	0.791	0.894	10.743	0.301	0.301	0.000	0.000	0.000	0.000
101	A	146	VAL	0	0.010	-0.002	7.917	0.012	0.012	0.000	0.000	0.000	0.000
102	A	147	PHE	0	0.026	0.007	11.046	0.046	0.046	0.000	0.000	0.000	0.000
103	A	148	ILE	0	0.011	-0.004	8.431	-0.004	-0.004	0.000	0.000	0.000	0.000
104	A	149	ILE	0	-0.019	0.006	13.041	0.011	0.011	0.000	0.000	0.000	0.000
105	A	150	ASP	-1	-0.798	-0.867	15.761	0.189	0.189	0.000	0.000	0.000	0.000
106	A	151	ARG	1	0.764	0.832	17.613	0.040	0.040	0.000	0.000	0.000	0.000
107	A	152	GLU	-1	-0.883	-0.948	21.439	0.040	0.040	0.000	0.000	0.000	0.000
108	A	153	SER	0	-0.035	-0.021	23.962	0.001	0.001	0.000	0.000	0.000	0.000
109	A	154	PRO	0	0.045	0.023	22.796	-0.009	-0.009	0.000	0.000	0.000	0.000
110	A	155	GLN	0	0.050	0.015	23.854	-0.013	-0.013	0.000	0.000	0.000	0.000
111	A	156	ALA	0	0.023	0.002	24.681	-0.011	-0.011	0.000	0.000	0.000	0.000
112	A	157	VAL	0	-0.026	0.006	19.104	-0.011	-0.011	0.000	0.000	0.000	0.000
113	A	158	ILE	0	0.008	0.003	21.669	-0.020	-0.020	0.000	0.000	0.000	0.000
114	A	159	ARG	1	0.854	0.919	23.941	0.028	0.028	0.000	0.000	0.000	0.000
115	A	160	GLY	0	0.078	0.034	21.649	-0.008	-0.008	0.000	0.000	0.000	0.000
116	A	161	LEU	0	-0.018	0.003	19.708	-0.020	-0.020	0.000	0.000	0.000	0.000
117	A	162	SER	0	0.014	0.009	21.810	-0.021	-0.021	0.000	0.000	0.000	0.000
118	A	163	GLU	-1	-0.850	-0.882	23.335	-0.086	-0.086	0.000	0.000	0.000	0.000
119	A	164	LEU	0	-0.043	-0.007	17.804	-0.008	-0.008	0.000	0.000	0.000	0.000
120	A	165	THR	0	-0.056	-0.030	21.644	-0.025	-0.025	0.000	0.000	0.000	0.000
121	A	166	GLY	0	-0.024	-0.001	23.629	0.000	0.000	0.000	0.000	0.000	0.000
122	A	167	THR	0	-0.018	-0.009	27.242	-0.006	-0.006	0.000	0.000	0.000	0.000
123	A	168	MET	0	0.022	0.009	29.938	-0.006	-0.006	0.000	0.000	0.000	0.000
124	A	169	PRO	0	-0.034	-0.019	32.746	0.008	0.008	0.000	0.000	0.000	0.000
125	A	170	MET	0	-0.037	-0.003	35.816	0.001	0.001	0.000	0.000	0.000	0.000
126	A	171	ILE	0	0.025	0.034	38.139	-0.001	-0.001	0.000	0.000	0.000	0.000
127	A	172	PRO	0	0.029	0.024	40.711	0.003	0.003	0.000	0.000	0.000	0.000
128	A	173	ARG	1	0.784	0.892	44.157	0.038	0.038	0.000	0.000	0.000	0.000
129	A	174	TRP	0	0.067	0.022	45.545	0.000	0.000	0.000	0.000	0.000	0.000
130	A	175	ALA	0	-0.039	-0.010	41.828	0.000	0.000	0.000	0.000	0.000	0.000
131	A	176	LEU	0	-0.021	-0.006	40.429	-0.001	-0.001	0.000	0.000	0.000	0.000
132	A	177	GLY	0	0.022	0.017	43.602	0.003	0.003	0.000	0.000	0.000	0.000
133	A	178	TYR	0	0.004	-0.011	45.117	-0.003	-0.003	0.000	0.000	0.000	0.000
134	A	179	GLN	0	0.019	0.015	42.944	-0.002	-0.002	0.000	0.000	0.000	0.000
135	A	180	GLN	0	0.017	0.006	46.452	0.002	0.002	0.000	0.000	0.000	0.000
136	A	181	CYS	0	-0.007	0.025	45.606	0.000	0.000	0.000	0.000	0.000	0.000
137	A	182	ARG	0	0.057	0.021	47.925	0.003	0.003	0.000	0.000	0.000	0.000
138	A	183	PHE	0	0.013	0.008	50.328	-0.001	-0.001	0.000	0.000	0.000	0.000
139	A	184	SER	0	-0.046	-0.042	52.521	0.001	0.001	0.000	0.000	0.000	0.000
140	A	185	TYR	0	-0.022	-0.034	53.676	0.001	0.001	0.000	0.000	0.000	0.000
141	A	186	SER	0	-0.042	-0.008	58.061	0.000	0.000	0.000	0.000	0.000	0.000
142	A	187	PRO	0	-0.025	-0.006	61.037	0.001	0.001	0.000	0.000	0.000	0.000
143	A	188	ASP	-1	-0.766	-0.868	60.435	-0.038	-0.038	0.000	0.000	0.000	0.000
144	A	189	SER	0	0.078	0.008	56.895	-0.001	-0.001	0.000	0.000	0.000	0.000
145	A	190	ARG	1	0.791	0.876	57.716	0.031	0.031	0.000	0.000	0.000	0.000
146	A	191	VAL	0	0.007	0.020	59.644	0.001	0.001	0.000	0.000	0.000	0.000
147	A	192	ILE	0	0.014	0.026	55.737	0.001	0.001	0.000	0.000	0.000	0.000
148	A	193	GLU	-1	-0.821	-0.880	57.398	-0.030	-0.030	0.000	0.000	0.000	0.000
149	A	194	ILE	0	0.026	-0.005	53.304	0.001	0.001	0.000	0.000	0.000	0.000
150	A	195	ALA	0	0.019	0.009	56.040	0.000	0.000	0.000	0.000	0.000	0.000
151	A	196	ASP	-1	-0.780	-0.867	56.928	-0.029	-0.029	0.000	0.000	0.000	0.000
152	A	197	THR	0	-0.061	-0.036	57.854	0.002	0.002	0.000	0.000	0.000	0.000
153	A	198	PHE	0	0.016	-0.005	51.105	0.001	0.001	0.000	0.000	0.000	0.000
154	A	199	ARG	1	0.799	0.921	54.160	0.035	0.035	0.000	0.000	0.000	0.000
155	A	200	LEU	0	-0.025	-0.006	59.634	0.001	0.001	0.000	0.000	0.000	0.000
156	A	201	LYS	1	0.833	0.907	58.479	0.025	0.025	0.000	0.000	0.000	0.000
157	A	202	ARG	1	0.966	0.980	59.104	0.023	0.023	0.000	0.000	0.000	0.000
158	A	203	ILE	0	-0.004	0.022	52.910	0.000	0.000	0.000	0.000	0.000	0.000
159	A	204	PRO	0	-0.024	-0.011	51.530	-0.001	-0.001	0.000	0.000	0.000	0.000
160	A	205	CYS	0	-0.056	-0.010	49.349	-0.001	-0.001	0.000	0.000	0.000	0.000
161	A	206	ASP	-1	-0.675	-0.782	48.469	-0.038	-0.038	0.000	0.000	0.000	0.000
162	A	207	VAL	0	-0.033	-0.012	45.807	0.000	0.000	0.000	0.000	0.000	0.000
163	A	208	ILE	0	0.006	0.006	48.506	0.000	0.000	0.000	0.000	0.000	0.000
164	A	209	TRP	0	-0.020	-0.025	39.992	-0.003	-0.003	0.000	0.000	0.000	0.000
165	A	210	MET	0	-0.048	-0.028	47.555	0.003	0.003	0.000	0.000	0.000	0.000
166	A	211	ASP	-1	-0.827	-0.923	45.704	-0.063	-0.063	0.000	0.000	0.000	0.000
167	A	212	ILE	0	0.034	-0.003	43.945	0.002	0.002	0.000	0.000	0.000	0.000
168	A	213	ASP	-1	-0.809	-0.870	46.876	-0.052	-0.052	0.000	0.000	0.000	0.000
169	A	214	TYR	0	-0.112	-0.047	46.046	0.003	0.003	0.000	0.000	0.000	0.000
170	A	215	MET	0	-0.010	0.016	45.199	0.000	0.000	0.000	0.000	0.000	0.000
171	A	216	ASP	-1	-0.866	-0.938	50.987	-0.050	-0.050	0.000	0.000	0.000	0.000
172	A	217	GLY	0	0.018	0.006	51.467	0.002	0.002	0.000	0.000	0.000	0.000
173	A	218	TYR	0	-0.069	-0.062	46.229	-0.002	-0.002	0.000	0.000	0.000	0.000
174	A	219	ARG	1	0.779	0.882	46.462	0.052	0.052	0.000	0.000	0.000	0.000
175	A	220	ILE	0	0.085	0.032	42.526	0.003	0.003	0.000	0.000	0.000	0.000
176	A	221	PHE	0	-0.044	-0.035	42.853	0.002	0.002	0.000	0.000	0.000	0.000
177	A	222	THR	0	-0.049	-0.007	48.362	0.002	0.002	0.000	0.000	0.000	0.000
178	A	223	PHE	0	0.061	0.022	50.634	0.000	0.000	0.000	0.000	0.000	0.000
179	A	224	ASN	0	0.016	0.010	53.415	0.003	0.003	0.000	0.000	0.000	0.000
180	A	225	PRO	0	-0.010	-0.010	55.539	0.002	0.002	0.000	0.000	0.000	0.000
181	A	226	LYS	1	0.815	0.904	58.754	0.039	0.039	0.000	0.000	0.000	0.000
182	A	227	SER	0	-0.003	0.002	55.883	0.001	0.001	0.000	0.000	0.000	0.000
183	A	228	PHE	0	-0.003	0.000	57.447	-0.001	-0.001	0.000	0.000	0.000	0.000
184	A	229	PRO	0	-0.001	0.011	59.041	-0.001	-0.001	0.000	0.000	0.000	0.000
185	A	230	ASN	0	-0.085	-0.040	60.820	0.000	0.000	0.000	0.000	0.000	0.000
186	A	231	PRO	0	0.092	0.040	55.336	0.000	0.000	0.000	0.000	0.000	0.000
187	A	232	LYS	1	0.844	0.937	56.029	0.043	0.043	0.000	0.000	0.000	0.000
188	A	233	ALA	0	0.043	0.026	55.429	0.001	0.001	0.000	0.000	0.000	0.000
189	A	234	VAL	0	0.027	0.029	57.228	0.001	0.001	0.000	0.000	0.000	0.000
190	A	235	ASN	0	-0.037	-0.019	55.610	0.001	0.001	0.000	0.000	0.000	0.000
191	A	236	ARG	1	1.030	1.016	56.870	0.032	0.032	0.000	0.000	0.000	0.000
192	A	237	ASP	-1	-0.833	-0.903	59.209	-0.032	-0.032	0.000	0.000	0.000	0.000
193	A	238	LEU	0	-0.027	-0.012	52.593	0.001	0.001	0.000	0.000	0.000	0.000
194	A	239	HIS	0	-0.010	-0.010	52.578	0.001	0.001	0.000	0.000	0.000	0.000
195	A	240	ILE	0	-0.040	-0.019	56.785	0.001	0.001	0.000	0.000	0.000	0.000
196	A	241	ARG	1	0.701	0.811	58.241	0.033	0.033	0.000	0.000	0.000	0.000
197	A	242	GLY	0	0.021	0.013	56.244	0.000	0.000	0.000	0.000	0.000	0.000
198	A	243	PHE	0	-0.050	-0.040	52.112	0.000	0.000	0.000	0.000	0.000	0.000
199	A	244	HIS	0	-0.011	0.002	49.139	0.001	0.001	0.000	0.000	0.000	0.000
200	A	245	SER	0	-0.003	-0.011	49.699	0.001	0.001	0.000	0.000	0.000	0.000
201	A	246	ALA	0	-0.016	0.006	44.469	-0.002	-0.002	0.000	0.000	0.000	0.000
202	A	247	TRP	0	0.025	-0.006	45.231	0.003	0.003	0.000	0.000	0.000	0.000
203	A	248	MET	0	0.044	0.047	40.975	-0.001	-0.001	0.000	0.000	0.000	0.000
204	A	249	ILE	0	-0.040	-0.015	40.635	0.002	0.002	0.000	0.000	0.000	0.000
205	A	250	ASP	-1	-0.759	-0.887	39.352	-0.088	-0.088	0.000	0.000	0.000	0.000
206	A	251	PRO	0	-0.036	-0.030	35.760	0.001	0.001	0.000	0.000	0.000	0.000
207	A	252	GLY	0	0.030	0.018	38.469	-0.002	-0.002	0.000	0.000	0.000	0.000
208	A	253	ALA	0	-0.019	-0.018	40.825	0.005	0.005	0.000	0.000	0.000	0.000
209	A	254	LYS	1	0.853	0.915	44.259	0.059	0.059	0.000	0.000	0.000	0.000
210	A	255	VAL	0	0.013	0.017	46.562	0.001	0.001	0.000	0.000	0.000	0.000
211	A	256	ASP	-1	-0.788	-0.901	47.932	-0.052	-0.052	0.000	0.000	0.000	0.000
212	A	257	PRO	0	-0.023	-0.008	51.514	-0.001	-0.001	0.000	0.000	0.000	0.000
213	A	258	ASN	0	-0.093	-0.035	53.600	0.002	0.002	0.000	0.000	0.000	0.000
214	A	259	TYR	0	0.006	0.016	50.123	0.001	0.001	0.000	0.000	0.000	0.000
215	A	260	PHE	0	0.038	-0.003	51.728	0.002	0.002	0.000	0.000	0.000	0.000
216	A	261	VAL	0	0.041	0.045	46.005	-0.001	-0.001	0.000	0.000	0.000	0.000
217	A	262	TYR	0	0.036	0.019	45.503	-0.002	-0.002	0.000	0.000	0.000	0.000
218	A	263	LYS	1	0.825	0.895	46.405	0.072	0.072	0.000	0.000	0.000	0.000
219	A	264	SER	0	0.084	0.029	46.077	-0.002	-0.002	0.000	0.000	0.000	0.000
220	A	265	GLY	0	-0.033	-0.001	46.796	-0.001	-0.001	0.000	0.000	0.000	0.000
221	A	266	THR	0	-0.078	-0.067	42.811	0.001	0.001	0.000	0.000	0.000	0.000
222	A	267	GLU	-1	-0.854	-0.937	40.591	-0.103	-0.103	0.000	0.000	0.000	0.000
223	A	268	ASN	0	-0.024	0.013	38.790	-0.001	-0.001	0.000	0.000	0.000	0.000
224	A	269	ASP	-1	-0.898	-0.945	37.918	-0.101	-0.101	0.000	0.000	0.000	0.000
225	A	270	VAL	0	0.067	0.035	33.068	0.002	0.002	0.000	0.000	0.000	0.000
226	A	271	TRP	0	-0.065	-0.028	35.248	0.003	0.003	0.000	0.000	0.000	0.000
227	A	272	VAL	0	-0.028	-0.003	34.180	-0.008	-0.008	0.000	0.000	0.000	0.000
228	A	273	LYS	1	0.777	0.876	31.814	0.111	0.111	0.000	0.000	0.000	0.000
229	A	274	THR	0	0.065	0.046	29.099	0.000	0.000	0.000	0.000	0.000	0.000
230	A	275	ALA	0	-0.059	-0.032	32.048	0.005	0.005	0.000	0.000	0.000	0.000
231	A	276	ASP	-1	-0.809	-0.882	35.645	-0.098	-0.098	0.000	0.000	0.000	0.000
232	A	277	GLY	0	0.004	-0.006	38.023	0.006	0.006	0.000	0.000	0.000	0.000
233	A	278	LYS	1	0.803	0.885	39.717	0.093	0.093	0.000	0.000	0.000	0.000
234	A	279	ASN	0	0.001	-0.002	38.897	-0.001	-0.001	0.000	0.000	0.000	0.000
235	A	280	PHE	0	0.052	0.020	36.151	0.005	0.005	0.000	0.000	0.000	0.000
236	A	281	HIS	0	-0.056	-0.028	38.284	0.006	0.006	0.000	0.000	0.000	0.000
237	A	282	GLY	0	0.048	0.032	38.227	-0.002	-0.002	0.000	0.000	0.000	0.000
238	A	283	ASP	-1	-0.891	-0.930	39.220	-0.072	-0.072	0.000	0.000	0.000	0.000
239	A	284	ALA	0	0.059	0.017	39.460	-0.005	-0.005	0.000	0.000	0.000	0.000
240	A	285	TRP	0	0.022	0.018	40.713	0.005	0.005	0.000	0.000	0.000	0.000
241	A	286	PRO	0	-0.049	-0.015	43.502	0.003	0.003	0.000	0.000	0.000	0.000
242	A	287	GLY	0	0.031	0.019	44.807	0.003	0.003	0.000	0.000	0.000	0.000
243	A	288	ALA	0	-0.017	-0.023	43.513	-0.004	-0.004	0.000	0.000	0.000	0.000
244	A	289	ALA	0	-0.003	-0.003	41.539	0.003	0.003	0.000	0.000	0.000	0.000
245	A	290	ALA	0	-0.013	0.002	40.777	-0.003	-0.003	0.000	0.000	0.000	0.000
246	A	291	PHE	0	0.057	0.017	36.350	0.002	0.002	0.000	0.000	0.000	0.000
247	A	292	PRO	0	-0.021	-0.005	37.537	-0.003	-0.003	0.000	0.000	0.000	0.000
248	A	293	ASP	-1	-0.765	-0.847	32.448	-0.164	-0.164	0.000	0.000	0.000	0.000
249	A	294	PHE	0	-0.037	-0.031	32.121	0.002	0.002	0.000	0.000	0.000	0.000
250	A	295	THR	0	0.008	-0.009	30.096	-0.011	-0.011	0.000	0.000	0.000	0.000
251	A	296	SER	0	-0.033	-0.034	31.327	-0.003	-0.003	0.000	0.000	0.000	0.000
252	A	297	PRO	0	-0.028	-0.026	33.638	0.008	0.008	0.000	0.000	0.000	0.000
253	A	298	LYS	1	0.953	0.980	36.430	0.109	0.109	0.000	0.000	0.000	0.000
254	A	299	VAL	0	0.087	0.065	36.623	0.007	0.007	0.000	0.000	0.000	0.000
255	A	300	ASN	0	0.011	0.000	33.488	0.005	0.005	0.000	0.000	0.000	0.000
256	A	301	LYS	1	0.774	0.883	37.816	0.093	0.093	0.000	0.000	0.000	0.000
257	A	302	TRP	0	0.013	0.017	41.239	0.004	0.004	0.000	0.000	0.000	0.000
258	A	303	TRP	0	0.053	0.015	39.365	0.004	0.004	0.000	0.000	0.000	0.000
259	A	304	ARG	0	0.041	0.060	39.068	0.009	0.009	0.000	0.000	0.000	0.000
260	A	305	ASN	0	-0.058	-0.039	43.143	0.006	0.006	0.000	0.000	0.000	0.000
261	A	306	LEU	0	-0.007	-0.015	46.539	0.003	0.003	0.000	0.000	0.000	0.000
262	A	307	TYR	0	0.028	0.015	42.482	0.002	0.002	0.000	0.000	0.000	0.000
263	A	308	LYN	0	-0.032	-0.005	46.378	0.002	0.002	0.000	0.000	0.000	0.000
264	A	309	ASP	-1	-0.838	-0.945	48.912	-0.055	-0.055	0.000	0.000	0.000	0.000
265	A	310	PHE	0	-0.056	-0.011	50.655	0.003	0.003	0.000	0.000	0.000	0.000
266	A	311	LEU	0	-0.052	-0.034	50.440	0.003	0.003	0.000	0.000	0.000	0.000
267	A	312	ALA	0	-0.026	0.008	53.075	0.001	0.001	0.000	0.000	0.000	0.000
268	A	313	GLN	0	0.004	-0.011	53.572	0.001	0.001	0.000	0.000	0.000	0.000
269	A	314	GLY	0	0.041	0.005	52.536	0.002	0.002	0.000	0.000	0.000	0.000
270	A	315	VAL	0	-0.030	0.011	46.998	0.000	0.000	0.000	0.000	0.000	0.000
271	A	316	ASP	-1	-0.849	-0.928	48.121	-0.051	-0.051	0.000	0.000	0.000	0.000
272	A	317	GLY	0	-0.003	-0.006	44.055	-0.002	-0.002	0.000	0.000	0.000	0.000
273	A	318	VAL	0	-0.046	-0.028	40.869	0.002	0.002	0.000	0.000	0.000	0.000
274	A	319	TRP	0	-0.010	-0.016	38.867	0.000	0.000	0.000	0.000	0.000	0.000
275	A	320	ASN	0	0.014	0.010	36.012	0.007	0.007	0.000	0.000	0.000	0.000
276	A	321	ASP	-1	-0.774	-0.905	36.479	-0.093	-0.093	0.000	0.000	0.000	0.000
277	A	322	VAL	0	-0.026	-0.019	35.636	-0.002	-0.002	0.000	0.000	0.000	0.000
278	A	323	ASN	0	-0.028	-0.034	33.440	-0.001	-0.001	0.000	0.000	0.000	0.000
279	A	324	GLU	-1	-0.738	-0.843	29.379	-0.129	-0.129	0.000	0.000	0.000	0.000
280	A	325	PRO	0	-0.104	-0.055	29.230	-0.013	-0.013	0.000	0.000	0.000	0.000
281	A	326	GLN	0	0.047	0.022	32.302	-0.005	-0.005	0.000	0.000	0.000	0.000
282	A	327	ILE	0	-0.072	-0.018	34.006	0.006	0.006	0.000	0.000	0.000	0.000
283	A	328	ASN	0	-0.061	-0.052	35.951	-0.004	-0.004	0.000	0.000	0.000	0.000
284	A	329	ASP	-1	-0.870	-0.925	38.141	-0.079	-0.079	0.000	0.000	0.000	0.000
285	A	330	THR	0	-0.064	-0.034	36.078	-0.007	-0.007	0.000	0.000	0.000	0.000
286	A	331	PRO	0	0.000	-0.027	32.018	-0.003	-0.003	0.000	0.000	0.000	0.000
287	A	332	ASN	0	-0.059	-0.048	27.560	-0.018	-0.018	0.000	0.000	0.000	0.000
288	A	333	LYS	1	0.860	0.939	30.342	0.095	0.095	0.000	0.000	0.000	0.000
289	A	334	THR	0	0.009	0.018	27.787	-0.007	-0.007	0.000	0.000	0.000	0.000
290	A	335	MET	0	0.019	0.014	30.657	0.005	0.005	0.000	0.000	0.000	0.000
291	A	336	PRO	0	-0.047	-0.014	30.088	-0.012	-0.012	0.000	0.000	0.000	0.000
292	A	337	GLU	-1	-0.888	-0.972	28.635	-0.168	-0.168	0.000	0.000	0.000	0.000
293	A	338	ASP	-1	-0.846	-0.889	24.962	-0.228	-0.228	0.000	0.000	0.000	0.000
294	A	355	TYR	0	-0.025	-0.029	22.300	-0.004	-0.004	0.000	0.000	0.000	0.000
295	A	356	HIS	0	0.082	0.031	23.767	0.008	0.008	0.000	0.000	0.000	0.000
296	A	357	ASN	0	-0.033	-0.017	19.735	0.041	0.041	0.000	0.000	0.000	0.000
297	A	358	VAL	0	-0.015	0.002	23.380	0.006	0.006	0.000	0.000	0.000	0.000
298	A	359	TYR	0	0.002	-0.009	25.966	0.014	0.014	0.000	0.000	0.000	0.000
299	A	360	GLY	0	0.079	0.037	29.358	0.009	0.009	0.000	0.000	0.000	0.000
300	A	361	PHE	0	-0.005	-0.006	26.770	0.007	0.007	0.000	0.000	0.000	0.000
301	A	362	LEU	0	-0.058	-0.029	28.464	0.009	0.009	0.000	0.000	0.000	0.000
302	A	363	MET	0	-0.013	0.040	31.137	0.007	0.007	0.000	0.000	0.000	0.000
303	A	364	VAL	0	0.000	-0.008	32.196	0.009	0.009	0.000	0.000	0.000	0.000
304	A	365	LYS	1	0.783	0.890	31.199	0.145	0.145	0.000	0.000	0.000	0.000
305	A	366	ALA	0	0.012	0.015	34.203	0.007	0.007	0.000	0.000	0.000	0.000
306	A	367	SER	0	-0.010	-0.016	37.068	0.006	0.006	0.000	0.000	0.000	0.000
307	A	368	ARG	1	0.861	0.942	36.252	0.098	0.098	0.000	0.000	0.000	0.000
308	A	369	GLU	-1	-0.830	-0.915	35.467	-0.119	-0.119	0.000	0.000	0.000	0.000
309	A	370	GLY	0	0.030	-0.014	39.418	0.004	0.004	0.000	0.000	0.000	0.000
310	A	371	ILE	0	-0.016	-0.002	41.065	0.004	0.004	0.000	0.000	0.000	0.000
311	A	372	LEU	0	-0.027	-0.013	39.150	0.004	0.004	0.000	0.000	0.000	0.000
312	A	373	ASH	0	-0.050	-0.032	42.524	0.003	0.003	0.000	0.000	0.000	0.000
313	A	374	ALA	0	-0.033	-0.005	45.307	0.003	0.003	0.000	0.000	0.000	0.000
314	A	375	ARG	1	0.887	0.923	46.988	0.057	0.057	0.000	0.000	0.000	0.000
315	A	376	PRO	0	0.012	0.000	46.151	-0.001	-0.001	0.000	0.000	0.000	0.000
316	A	377	GLU	-1	-0.827	-0.891	43.228	-0.062	-0.062	0.000	0.000	0.000	0.000
317	A	378	LYS	1	0.904	1.002	46.321	0.055	0.055	0.000	0.000	0.000	0.000
318	A	379	ARG	1	0.756	0.840	42.438	0.051	0.051	0.000	0.000	0.000	0.000
319	A	380	PRO	0	-0.022	-0.010	39.989	0.001	0.001	0.000	0.000	0.000	0.000
320	A	381	PHE	0	0.012	0.003	40.020	-0.003	-0.003	0.000	0.000	0.000	0.000
321	A	382	ILE	0	-0.033	-0.012	37.018	0.001	0.001	0.000	0.000	0.000	0.000
322	A	383	LEU	0	-0.023	-0.009	36.022	-0.003	-0.003	0.000	0.000	0.000	0.000
323	A	384	THR	0	0.004	-0.026	31.560	0.002	0.002	0.000	0.000	0.000	0.000
324	A	385	ARG	1	0.759	0.883	33.067	0.101	0.101	0.000	0.000	0.000	0.000
325	A	386	SER	0	0.029	0.007	29.093	-0.002	-0.002	0.000	0.000	0.000	0.000
326	A	387	ASN	0	-0.032	-0.026	27.692	-0.002	-0.002	0.000	0.000	0.000	0.000
327	A	388	PHE	0	0.031	0.018	19.199	-0.008	-0.008	0.000	0.000	0.000	0.000
328	A	389	LEU	0	0.018	0.013	18.730	0.016	0.016	0.000	0.000	0.000	0.000
329	A	390	GLY	0	0.037	0.013	22.755	0.008	0.008	0.000	0.000	0.000	0.000
330	A	391	GLY	0	-0.022	-0.020	25.056	0.010	0.010	0.000	0.000	0.000	0.000
331	A	392	GLN	0	0.007	0.010	25.031	0.007	0.007	0.000	0.000	0.000	0.000
332	A	393	ARG	1	0.817	0.910	24.908	0.190	0.190	0.000	0.000	0.000	0.000
333	A	394	TYR	0	-0.034	-0.023	28.891	0.002	0.002	0.000	0.000	0.000	0.000
334	A	395	ALA	0	0.042	0.022	32.287	0.009	0.009	0.000	0.000	0.000	0.000
335	A	396	ALA	0	0.008	-0.014	32.071	-0.006	-0.006	0.000	0.000	0.000	0.000
336	A	397	THR	0	-0.036	-0.017	29.466	0.008	0.008	0.000	0.000	0.000	0.000
337	A	398	TRP	0	-0.031	-0.009	32.587	0.000	0.000	0.000	0.000	0.000	0.000
338	A	399	THR	0	-0.014	-0.017	31.102	0.003	0.003	0.000	0.000	0.000	0.000
339	A	400	GLY	0	0.063	0.050	33.106	0.001	0.001	0.000	0.000	0.000	0.000
340	A	401	ASP	-1	-0.797	-0.866	34.322	-0.083	-0.083	0.000	0.000	0.000	0.000
341	A	402	ASN	0	0.043	0.024	35.843	-0.003	-0.003	0.000	0.000	0.000	0.000
342	A	403	GLY	0	0.047	0.013	37.170	0.001	0.001	0.000	0.000	0.000	0.000
343	A	404	SER	0	-0.012	-0.022	39.119	0.000	0.000	0.000	0.000	0.000	0.000
344	A	405	CYS	0	-0.086	-0.033	37.670	0.002	0.002	0.000	0.000	0.000	0.000
345	A	406	TRP	0	0.041	0.020	40.526	0.002	0.002	0.000	0.000	0.000	0.000
346	A	407	ASP	-1	-0.807	-0.882	35.244	-0.042	-0.042	0.000	0.000	0.000	0.000
347	A	408	HIS	0	0.001	-0.019	34.470	-0.005	-0.005	0.000	0.000	0.000	0.000
348	A	409	LEU	0	-0.020	0.016	36.022	-0.002	-0.002	0.000	0.000	0.000	0.000
349	A	410	LYS	1	0.783	0.878	35.538	0.024	0.024	0.000	0.000	0.000	0.000
350	A	411	MET	0	0.052	0.059	30.635	-0.003	-0.003	0.000	0.000	0.000	0.000
351	A	412	SER	0	0.011	0.003	31.651	-0.005	-0.005	0.000	0.000	0.000	0.000
352	A	413	VAL	0	-0.010	0.005	32.847	-0.004	-0.004	0.000	0.000	0.000	0.000
353	A	414	PRO	0	0.018	0.001	28.403	-0.003	-0.003	0.000	0.000	0.000	0.000
354	A	415	MET	0	-0.007	0.020	28.040	-0.006	-0.006	0.000	0.000	0.000	0.000
355	A	416	SER	0	0.042	-0.011	28.358	-0.009	-0.009	0.000	0.000	0.000	0.000
356	A	417	LEU	0	-0.060	-0.010	28.699	-0.001	-0.001	0.000	0.000	0.000	0.000
357	A	418	THR	0	-0.013	-0.002	23.038	0.003	0.003	0.000	0.000	0.000	0.000
358	A	419	LEU	0	0.023	0.029	24.595	-0.014	-0.014	0.000	0.000	0.000	0.000
359	A	420	GLY	0	0.005	-0.001	26.358	-0.007	-0.007	0.000	0.000	0.000	0.000
360	A	421	LEU	0	-0.077	-0.058	23.284	-0.001	-0.001	0.000	0.000	0.000	0.000
361	A	422	SER	0	-0.037	-0.029	22.097	-0.017	-0.017	0.000	0.000	0.000	0.000
362	A	423	GLY	0	0.061	0.022	23.037	-0.016	-0.016	0.000	0.000	0.000	0.000
363	A	424	GLN	0	-0.012	0.001	25.356	0.009	0.009	0.000	0.000	0.000	0.000
364	A	425	PRO	0	-0.036	-0.021	28.683	0.008	0.008	0.000	0.000	0.000	0.000
365	A	426	PHE	0	-0.022	-0.030	31.579	0.008	0.008	0.000	0.000	0.000	0.000
366	A	427	SER	0	0.049	0.036	31.425	-0.005	-0.005	0.000	0.000	0.000	0.000
367	A	428	GLY	0	0.011	-0.008	33.557	0.006	0.006	0.000	0.000	0.000	0.000
368	A	429	ALA	0	0.027	0.022	35.382	-0.004	-0.004	0.000	0.000	0.000	0.000
369	A	430	ASP	-1	-0.776	-0.868	36.967	-0.061	-0.061	0.000	0.000	0.000	0.000
370	A	431	ILE	0	-0.062	-0.023	39.939	0.000	0.000	0.000	0.000	0.000	0.000
371	A	432	GLY	0	0.053	-0.008	41.303	0.004	0.004	0.000	0.000	0.000	0.000
372	A	433	GLY	0	-0.059	-0.018	40.350	-0.002	-0.002	0.000	0.000	0.000	0.000
373	A	434	PHE	0	-0.002	-0.014	39.537	0.004	0.004	0.000	0.000	0.000	0.000
374	A	435	LEU	0	0.013	0.003	40.015	-0.003	-0.003	0.000	0.000	0.000	0.000
375	A	436	PHE	0	-0.062	-0.039	42.088	0.003	0.003	0.000	0.000	0.000	0.000
376	A	437	ASN	0	0.041	0.035	44.778	0.002	0.002	0.000	0.000	0.000	0.000
377	A	438	ALA	0	0.021	0.007	46.324	-0.002	-0.002	0.000	0.000	0.000	0.000
378	A	439	ASP	-1	-0.812	-0.903	48.220	-0.024	-0.024	0.000	0.000	0.000	0.000
379	A	440	ALA	0	0.013	-0.004	49.768	-0.001	-0.001	0.000	0.000	0.000	0.000
380	A	441	ASP	-1	-0.773	-0.863	49.244	-0.018	-0.018	0.000	0.000	0.000	0.000
381	A	442	LEU	0	0.028	0.040	42.736	0.000	0.000	0.000	0.000	0.000	0.000
382	A	443	PHE	0	0.062	0.028	45.783	-0.001	-0.001	0.000	0.000	0.000	0.000
383	A	444	GLY	0	0.002	0.001	47.152	-0.001	-0.001	0.000	0.000	0.000	0.000
384	A	445	ASN	0	-0.074	-0.068	44.652	0.001	0.001	0.000	0.000	0.000	0.000
385	A	446	TRP	0	0.018	0.031	38.090	0.001	0.001	0.000	0.000	0.000	0.000
386	A	447	ILE	0	-0.001	-0.008	43.328	-0.001	-0.001	0.000	0.000	0.000	0.000
387	A	448	GLY	0	-0.008	0.000	45.561	0.000	0.000	0.000	0.000	0.000	0.000
388	A	449	PHE	0	-0.006	-0.020	37.947	0.003	0.003	0.000	0.000	0.000	0.000
389	A	450	GLY	0	0.060	0.035	40.454	-0.001	-0.001	0.000	0.000	0.000	0.000
390	A	451	ALA	0	-0.033	-0.012	41.532	-0.003	-0.003	0.000	0.000	0.000	0.000
391	A	452	PHE	0	-0.061	-0.037	41.051	0.001	0.001	0.000	0.000	0.000	0.000
392	A	453	TYR	0	0.029	0.025	36.696	0.000	0.000	0.000	0.000	0.000	0.000
393	A	454	PRO	0	-0.034	-0.008	34.312	0.003	0.003	0.000	0.000	0.000	0.000
394	A	455	PHE	0	-0.030	0.010	37.152	0.002	0.002	0.000	0.000	0.000	0.000
395	A	456	ALA	0	0.045	0.009	38.950	0.000	0.000	0.000	0.000	0.000	0.000
396	A	457	ARG	1	0.807	0.889	40.236	0.068	0.068	0.000	0.000	0.000	0.000
397	A	458	GLY	0	0.010	-0.004	43.182	0.001	0.001	0.000	0.000	0.000	0.000
398	A	459	HIS	0	-0.034	-0.017	42.910	-0.001	-0.001	0.000	0.000	0.000	0.000
399	A	460	ALA	0	0.021	0.016	43.825	0.003	0.003	0.000	0.000	0.000	0.000
400	A	461	CYS	0	0.025	0.020	44.148	0.000	0.000	0.000	0.000	0.000	0.000
401	A	462	ALA	0	-0.038	-0.038	45.942	0.002	0.002	0.000	0.000	0.000	0.000
402	A	463	GLY	0	0.014	0.019	47.764	0.002	0.002	0.000	0.000	0.000	0.000
403	A	464	THR	0	-0.034	-0.045	51.289	-0.001	-0.001	0.000	0.000	0.000	0.000
404	A	465	ASN	0	0.004	0.017	52.262	-0.002	-0.002	0.000	0.000	0.000	0.000
405	A	466	ASN	0	0.039	0.024	52.384	0.001	0.001	0.000	0.000	0.000	0.000
406	A	467	LYS	1	0.896	0.942	48.209	0.042	0.042	0.000	0.000	0.000	0.000
407	A	468	GLU	-1	-0.848	-0.910	49.300	-0.035	-0.035	0.000	0.000	0.000	0.000
408	A	469	PRO	0	0.007	-0.012	50.106	0.001	0.001	0.000	0.000	0.000	0.000
409	A	470	TRP	0	-0.007	-0.019	52.021	0.002	0.002	0.000	0.000	0.000	0.000
410	A	471	VAL	0	-0.068	-0.007	53.928	0.001	0.001	0.000	0.000	0.000	0.000
411	A	472	PHE	0	-0.026	-0.009	49.979	0.002	0.002	0.000	0.000	0.000	0.000
412	A	473	GLY	0	0.041	0.025	54.983	0.001	0.001	0.000	0.000	0.000	0.000
413	A	474	GLN	0	-0.070	-0.057	56.940	-0.001	-0.001	0.000	0.000	0.000	0.000
414	A	475	LYS	1	0.985	0.979	56.786	0.014	0.014	0.000	0.000	0.000	0.000
415	A	476	VAL	0	-0.001	0.022	51.468	0.000	0.000	0.000	0.000	0.000	0.000
416	A	477	GLU	-1	-0.682	-0.806	53.015	-0.025	-0.025	0.000	0.000	0.000	0.000
417	A	478	ASP	-1	-0.847	-0.900	54.747	-0.020	-0.020	0.000	0.000	0.000	0.000
418	A	479	ALA	0	-0.009	0.005	51.277	0.000	0.000	0.000	0.000	0.000	0.000
419	A	480	SER	0	-0.010	-0.023	50.255	-0.001	-0.001	0.000	0.000	0.000	0.000
420	A	481	ARG	1	0.780	0.884	51.069	0.021	0.021	0.000	0.000	0.000	0.000
421	A	482	ILE	0	0.030	0.013	51.888	0.000	0.000	0.000	0.000	0.000	0.000
422	A	483	ALA	0	-0.034	-0.016	47.460	0.000	0.000	0.000	0.000	0.000	0.000
423	A	484	LEU	0	0.003	0.001	47.139	-0.001	-0.001	0.000	0.000	0.000	0.000
424	A	485	GLU	-1	-0.936	-0.982	49.588	-0.023	-0.023	0.000	0.000	0.000	0.000
425	A	486	ARG	1	0.803	0.889	48.327	0.018	0.018	0.000	0.000	0.000	0.000
426	A	487	ARG	1	0.762	0.866	41.297	0.045	0.045	0.000	0.000	0.000	0.000
427	A	488	TYR	0	-0.067	-0.069	47.250	-0.001	-0.001	0.000	0.000	0.000	0.000
428	A	489	ILE	0	-0.010	0.030	49.739	0.000	0.000	0.000	0.000	0.000	0.000
429	A	490	LEU	0	0.029	0.004	44.997	0.001	0.001	0.000	0.000	0.000	0.000
430	A	491	LEU	0	0.012	0.020	45.754	-0.002	-0.002	0.000	0.000	0.000	0.000
431	A	492	PRO	0	0.038	0.002	45.638	-0.002	-0.002	0.000	0.000	0.000	0.000
432	A	493	TYR	0	-0.033	-0.019	40.059	-0.001	-0.001	0.000	0.000	0.000	0.000
433	A	494	PHE	0	0.033	-0.002	40.103	-0.002	-0.002	0.000	0.000	0.000	0.000
434	A	495	TYR	0	-0.052	-0.059	40.709	-0.005	-0.005	0.000	0.000	0.000	0.000
435	A	496	THR	0	0.001	-0.013	40.940	-0.002	-0.002	0.000	0.000	0.000	0.000
436	A	497	LEU	0	-0.029	0.012	36.933	-0.002	-0.002	0.000	0.000	0.000	0.000
437	A	498	LEU	0	0.002	0.007	36.634	-0.004	-0.004	0.000	0.000	0.000	0.000
438	A	499	HIS	0	0.055	0.055	37.088	-0.007	-0.007	0.000	0.000	0.000	0.000
439	A	500	GLU	-1	-0.829	-0.893	33.162	-0.044	-0.044	0.000	0.000	0.000	0.000
440	A	501	ALA	0	0.026	0.011	32.583	-0.004	-0.004	0.000	0.000	0.000	0.000
441	A	502	SER	0	-0.004	-0.018	32.507	-0.007	-0.007	0.000	0.000	0.000	0.000
442	A	503	THR	0	-0.040	-0.001	33.821	-0.004	-0.004	0.000	0.000	0.000	0.000
443	A	504	ASN	0	-0.054	-0.047	30.446	0.001	0.001	0.000	0.000	0.000	0.000
444	A	505	GLY	0	-0.003	0.018	29.139	-0.004	-0.004	0.000	0.000	0.000	0.000
445	A	506	MET	0	-0.023	-0.006	27.904	-0.007	-0.007	0.000	0.000	0.000	0.000
446	A	507	PRO	0	0.017	0.034	28.345	0.002	0.002	0.000	0.000	0.000	0.000
447	A	508	ILE	0	0.025	0.030	31.394	0.007	0.007	0.000	0.000	0.000	0.000
448	A	509	MET	0	-0.009	0.009	33.707	0.004	0.004	0.000	0.000	0.000	0.000
449	A	510	ARG	1	0.746	0.836	31.384	0.033	0.033	0.000	0.000	0.000	0.000
450	A	511	PRO	0	0.077	0.045	27.691	0.003	0.003	0.000	0.000	0.000	0.000
451	A	512	VAL	0	0.081	0.028	30.764	0.004	0.004	0.000	0.000	0.000	0.000
452	A	513	PHE	0	0.016	0.005	24.666	0.005	0.005	0.000	0.000	0.000	0.000
453	A	514	PHE	0	-0.015	-0.023	26.209	0.003	0.003	0.000	0.000	0.000	0.000
454	A	515	SER	0	-0.040	-0.037	30.581	0.000	0.000	0.000	0.000	0.000	0.000
455	A	516	ASP	-1	-0.846	-0.929	31.071	0.044	0.044	0.000	0.000	0.000	0.000
456	A	517	PRO	0	-0.033	-0.004	26.353	0.003	0.003	0.000	0.000	0.000	0.000
457	A	518	LYS	1	0.955	0.974	26.537	-0.052	-0.052	0.000	0.000	0.000	0.000
458	A	519	ASP	-1	-0.827	-0.883	28.280	0.050	0.050	0.000	0.000	0.000	0.000
459	A	520	LEU	0	-0.040	-0.032	25.023	-0.002	-0.002	0.000	0.000	0.000	0.000
460	A	521	SER	0	-0.065	-0.044	28.296	-0.001	-0.001	0.000	0.000	0.000	0.000
461	A	522	LEU	0	-0.003	0.010	30.331	-0.006	-0.006	0.000	0.000	0.000	0.000
462	A	523	ARG	1	0.745	0.871	23.463	-0.078	-0.078	0.000	0.000	0.000	0.000
463	A	524	ALA	0	0.004	0.000	25.812	-0.007	-0.007	0.000	0.000	0.000	0.000
464	A	525	GLU	-1	-0.788	-0.877	27.591	-0.011	-0.011	0.000	0.000	0.000	0.000
465	A	526	GLU	-1	-0.825	-0.916	28.429	-0.047	-0.047	0.000	0.000	0.000	0.000
466	A	527	GLU	-1	-0.840	-0.892	31.320	-0.022	-0.022	0.000	0.000	0.000	0.000
467	A	528	ALA	0	-0.021	-0.018	35.047	-0.002	-0.002	0.000	0.000	0.000	0.000
468	A	529	PHE	0	-0.023	-0.017	34.457	-0.001	-0.001	0.000	0.000	0.000	0.000
469	A	530	LEU	0	0.004	-0.001	33.623	0.003	0.003	0.000	0.000	0.000	0.000
470	A	531	VAL	0	0.021	0.011	35.960	-0.005	-0.005	0.000	0.000	0.000	0.000
471	A	532	GLY	0	0.051	0.026	36.393	0.003	0.003	0.000	0.000	0.000	0.000
472	A	533	ASP	-1	-0.855	-0.907	34.269	-0.020	-0.020	0.000	0.000	0.000	0.000
473	A	534	ASN	0	-0.012	-0.021	36.856	0.007	0.007	0.000	0.000	0.000	0.000
474	A	535	LEU	0	0.007	0.010	39.912	0.002	0.002	0.000	0.000	0.000	0.000
475	A	536	LEU	0	-0.011	0.011	37.685	-0.002	-0.002	0.000	0.000	0.000	0.000
476	A	537	ILE	0	-0.021	-0.012	39.300	0.001	0.001	0.000	0.000	0.000	0.000
477	A	538	ILE	0	0.021	0.014	39.229	-0.001	-0.001	0.000	0.000	0.000	0.000
478	A	539	PRO	0	-0.005	-0.007	38.500	0.001	0.001	0.000	0.000	0.000	0.000
479	A	540	ALA	0	0.012	0.008	41.725	0.002	0.002	0.000	0.000	0.000	0.000
480	A	541	PHE	0	0.046	0.027	43.541	0.002	0.002	0.000	0.000	0.000	0.000
481	A	542	ALA	0	-0.016	-0.006	44.368	0.000	0.000	0.000	0.000	0.000	0.000
482	A	543	ASN	0	-0.081	-0.051	44.348	0.000	0.000	0.000	0.000	0.000	0.000
483	A	544	GLN	0	-0.001	0.027	39.729	0.003	0.003	0.000	0.000	0.000	0.000
484	A	545	PRO	0	0.057	0.029	35.671	-0.001	-0.001	0.000	0.000	0.000	0.000
485	A	546	ALA	0	0.005	-0.009	33.531	0.003	0.003	0.000	0.000	0.000	0.000
486	A	547	LEU	0	-0.041	-0.032	34.938	-0.001	-0.001	0.000	0.000	0.000	0.000
487	A	548	PRO	0	0.015	0.023	35.333	0.004	0.004	0.000	0.000	0.000	0.000
488	A	549	LYS	1	0.916	0.957	36.750	-0.025	-0.025	0.000	0.000	0.000	0.000
489	A	550	GLY	0	-0.010	-0.019	38.657	-0.001	-0.001	0.000	0.000	0.000	0.000
490	A	551	ILE	0	-0.006	0.016	41.446	0.000	0.000	0.000	0.000	0.000	0.000
491	A	552	TRP	0	0.031	0.009	38.273	-0.003	-0.003	0.000	0.000	0.000	0.000
492	A	553	LYS	1	0.798	0.887	44.801	0.003	0.003	0.000	0.000	0.000	0.000
493	A	554	GLU	-1	-0.763	-0.868	47.809	-0.001	-0.001	0.000	0.000	0.000	0.000
494	A	555	LEU	0	-0.013	0.004	46.268	0.000	0.000	0.000	0.000	0.000	0.000
495	A	564	ASP	-1	-0.802	-0.925	52.064	-0.015	-0.015	0.000	0.000	0.000	0.000
496	A	565	LYS	1	0.730	0.853	50.839	0.016	0.016	0.000	0.000	0.000	0.000
497	A	566	TYR	0	-0.025	-0.034	48.593	0.001	0.001	0.000	0.000	0.000	0.000
498	A	567	GLN	0	-0.064	-0.018	47.194	-0.002	-0.002	0.000	0.000	0.000	0.000
499	A	568	ALA	0	0.017	0.020	43.266	0.002	0.002	0.000	0.000	0.000	0.000
500	A	569	LYS	1	0.896	0.936	44.738	0.007	0.007	0.000	0.000	0.000	0.000
501	A	570	MET	0	0.015	0.019	43.932	-0.001	-0.001	0.000	0.000	0.000	0.000
502	A	571	LYS	1	0.852	0.922	43.070	0.001	0.001	0.000	0.000	0.000	0.000
503	A	572	ILE	0	0.044	0.037	43.286	-0.001	-0.001	0.000	0.000	0.000	0.000
504	A	573	ARG	1	0.869	0.938	39.129	0.004	0.004	0.000	0.000	0.000	0.000
505	A	574	GLY	0	0.020	-0.002	43.018	-0.001	-0.001	0.000	0.000	0.000	0.000
506	A	575	GLY	0	-0.007	-0.015	43.210	0.001	0.001	0.000	0.000	0.000	0.000
507	A	576	ALA	0	-0.047	-0.016	43.000	-0.001	-0.001	0.000	0.000	0.000	0.000
508	A	577	ILE	0	-0.023	-0.014	44.754	0.001	0.001	0.000	0.000	0.000	0.000
509	A	578	ILE	0	-0.024	-0.011	43.915	-0.002	-0.002	0.000	0.000	0.000	0.000
510	A	579	PRO	0	-0.020	0.005	45.453	0.001	0.001	0.000	0.000	0.000	0.000
511	A	580	THR	0	-0.033	-0.046	47.858	-0.001	-0.001	0.000	0.000	0.000	0.000
512	A	581	GLY	0	0.058	0.027	50.505	0.001	0.001	0.000	0.000	0.000	0.000
513	A	582	LYS	1	0.747	0.849	52.940	0.027	0.027	0.000	0.000	0.000	0.000
514	A	583	ILE	0	0.009	0.010	53.791	-0.001	-0.001	0.000	0.000	0.000	0.000
515	A	584	ILE	0	-0.008	-0.005	51.909	0.000	0.000	0.000	0.000	0.000	0.000
516	A	585	GLN	0	-0.032	-0.042	54.292	-0.001	-0.001	0.000	0.000	0.000	0.000
517	A	586	ASN	0	0.034	0.029	52.247	-0.001	-0.001	0.000	0.000	0.000	0.000
518	A	587	THR	0	-0.047	-0.044	48.322	0.001	0.001	0.000	0.000	0.000	0.000
519	A	588	THR	0	0.038	0.004	51.780	-0.001	-0.001	0.000	0.000	0.000	0.000
520	A	589	GLU	-1	-0.919	-0.937	54.935	-0.024	-0.024	0.000	0.000	0.000	0.000
521	A	590	ASN	0	0.033	0.017	49.871	0.002	0.002	0.000	0.000	0.000	0.000
522	A	591	SER	0	-0.006	-0.007	53.587	0.000	0.000	0.000	0.000	0.000	0.000
523	A	592	LEU	0	-0.024	-0.010	55.287	0.001	0.001	0.000	0.000	0.000	0.000
524	A	593	ASP	-1	-0.817	-0.921	52.692	-0.027	-0.027	0.000	0.000	0.000	0.000
525	A	594	PRO	0	-0.063	-0.023	55.687	0.000	0.000	0.000	0.000	0.000	0.000
526	A	595	LEU	0	-0.016	-0.008	50.936	0.001	0.001	0.000	0.000	0.000	0.000
527	A	596	THR	0	-0.001	0.009	53.683	0.002	0.002	0.000	0.000	0.000	0.000
528	A	597	LEU	0	-0.017	-0.001	50.551	-0.001	-0.001	0.000	0.000	0.000	0.000
529	A	598	LEU	0	-0.001	0.014	49.173	0.002	0.002	0.000	0.000	0.000	0.000
530	A	599	VAL	0	0.004	-0.012	49.259	0.000	0.000	0.000	0.000	0.000	0.000
531	A	600	CYS	0	-0.062	-0.016	47.137	0.001	0.001	0.000	0.000	0.000	0.000
532	A	601	LEU	0	-0.014	0.010	47.565	0.000	0.000	0.000	0.000	0.000	0.000
533	A	602	ASP	-1	-0.772	-0.901	44.845	0.008	0.008	0.000	0.000	0.000	0.000
534	A	603	GLU	-1	-0.935	-0.980	43.264	0.021	0.021	0.000	0.000	0.000	0.000
535	A	604	GLN	0	-0.063	-0.025	44.867	0.001	0.001	0.000	0.000	0.000	0.000
536	A	605	GLY	0	-0.025	-0.004	48.841	-0.001	-0.001	0.000	0.000	0.000	0.000
537	A	606	LYS	1	0.832	0.903	47.627	-0.008	-0.008	0.000	0.000	0.000	0.000
538	A	607	ALA	0	0.046	0.015	46.373	0.000	0.000	0.000	0.000	0.000	0.000
539	A	608	SER	0	-0.048	-0.036	44.011	-0.001	-0.001	0.000	0.000	0.000	0.000
540	A	609	GLY	0	0.033	0.015	43.339	0.000	0.000	0.000	0.000	0.000	0.000
541	A	610	ASN	0	-0.050	-0.019	40.963	0.002	0.002	0.000	0.000	0.000	0.000
542	A	611	MET	0	0.020	0.010	44.668	0.000	0.000	0.000	0.000	0.000	0.000
543	A	612	TYR	0	-0.059	-0.044	42.836	0.000	0.000	0.000	0.000	0.000	0.000
544	A	613	TRP	0	0.023	0.003	44.819	-0.002	-0.002	0.000	0.000	0.000	0.000
545	A	614	ASP	-1	-0.660	-0.781	45.136	-0.047	-0.047	0.000	0.000	0.000	0.000
546	A	615	ALA	0	0.043	0.019	48.585	0.001	0.001	0.000	0.000	0.000	0.000
547	A	616	GLY	0	-0.012	0.005	47.401	0.000	0.000	0.000	0.000	0.000	0.000
548	A	617	ASP	-1	-0.823	-0.941	46.479	-0.057	-0.057	0.000	0.000	0.000	0.000
549	A	618	GLY	0	0.017	0.017	45.053	-0.002	-0.002	0.000	0.000	0.000	0.000
550	A	619	TRP	0	-0.091	-0.047	40.321	0.002	0.002	0.000	0.000	0.000	0.000
551	A	620	SER	0	0.062	-0.001	40.281	0.003	0.003	0.000	0.000	0.000	0.000
552	A	621	TYR	0	-0.015	0.022	42.117	-0.002	-0.002	0.000	0.000	0.000	0.000
553	A	622	LYS	1	0.833	0.881	43.412	0.059	0.059	0.000	0.000	0.000	0.000
554	A	623	LYS	1	0.794	0.910	44.853	0.041	0.041	0.000	0.000	0.000	0.000
555	A	624	GLY	0	0.043	0.031	46.730	0.002	0.002	0.000	0.000	0.000	0.000
556	A	625	ASP	-1	-0.795	-0.919	47.772	-0.037	-0.037	0.000	0.000	0.000	0.000
557	A	626	TYR	0	-0.072	-0.054	44.093	-0.001	-0.001	0.000	0.000	0.000	0.000
558	A	627	SER	-1	-0.799	-0.892	47.840	-0.028	-0.028	0.000	0.000	0.000	0.000
559	A	628	LEU	0	-0.083	-0.047	41.828	-0.001	-0.001	0.000	0.000	0.000	0.000
560	A	629	LEU	0	-0.001	0.011	45.952	0.002	0.002	0.000	0.000	0.000	0.000
561	A	630	GLN	0	-0.022	-0.024	42.778	0.000	0.000	0.000	0.000	0.000	0.000
562	A	631	PHE	0	0.036	0.006	46.821	0.001	0.001	0.000	0.000	0.000	0.000
563	A	632	VAL	0	-0.007	0.006	47.205	0.001	0.001	0.000	0.000	0.000	0.000
564	A	633	ALA	0	0.039	0.018	49.375	-0.001	-0.001	0.000	0.000	0.000	0.000
565	A	634	GLU	-1	-0.793	-0.877	50.349	0.005	0.005	0.000	0.000	0.000	0.000
566	A	635	ARG	1	0.934	0.982	52.860	-0.007	-0.007	0.000	0.000	0.000	0.000
567	A	636	ASN	0	-0.053	-0.033	53.986	0.003	0.003	0.000	0.000	0.000	0.000
568	A	637	GLY	0	0.010	-0.005	56.867	0.000	0.000	0.000	0.000	0.000	0.000
569	A	638	ASP	-1	-0.894	-0.929	58.933	0.004	0.004	0.000	0.000	0.000	0.000
570	A	639	LYS	1	0.796	0.869	60.199	-0.002	-0.002	0.000	0.000	0.000	0.000
571	A	640	VAL	0	0.002	-0.008	54.515	0.001	0.001	0.000	0.000	0.000	0.000
572	A	641	THR	-1	-0.819	-0.863	56.452	-0.003	-0.003	0.000	0.000	0.000	0.000
573	A	642	VAL	0	-0.033	-0.047	52.781	0.000	0.000	0.000	0.000	0.000	0.000
574	A	643	LYN	0	-0.031	-0.022	52.676	0.000	0.000	0.000	0.000	0.000	0.000
575	A	644	LEU	0	0.016	0.013	50.985	-0.001	-0.001	0.000	0.000	0.000	0.000
576	A	645	THR	0	0.014	0.007	47.733	0.000	0.000	0.000	0.000	0.000	0.000
577	A	646	LYS	1	0.833	0.904	46.635	0.016	0.016	0.000	0.000	0.000	0.000
578	A	647	LYN	0	0.030	0.030	49.157	0.000	0.000	0.000	0.000	0.000	0.000
579	A	648	THR	0	-0.026	-0.022	44.727	0.001	0.001	0.000	0.000	0.000	0.000
580	A	649	GLY	0	0.072	0.042	47.764	-0.001	-0.001	0.000	0.000	0.000	0.000
581	A	650	LYN	0	-0.011	-0.020	48.492	0.003	0.003	0.000	0.000	0.000	0.000
582	A	651	TYR	0	-0.069	-0.013	50.696	-0.002	-0.002	0.000	0.000	0.000	0.000
583	A	652	ASN	0	-0.036	-0.012	52.599	0.001	0.001	0.000	0.000	0.000	0.000
584	A	653	THR	0	-0.068	-0.049	54.028	0.002	0.002	0.000	0.000	0.000	0.000
585	A	654	GLU	-1	-0.792	-0.883	52.613	-0.030	-0.030	0.000	0.000	0.000	0.000
586	A	655	ASN	0	-0.080	-0.043	52.911	-0.002	-0.002	0.000	0.000	0.000	0.000
587	A	656	LYS	1	0.941	0.954	49.259	0.041	0.041	0.000	0.000	0.000	0.000
588	A	657	ASP	-1	-0.925	-0.936	53.863	-0.034	-0.034	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:46:SER)