FMO DATABASE

FMODB ID: RM378

Calculation Name: 1EDQ-A-Xray547

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 1EDQ

Chain ID: A

ChEMBL ID:

UniProt ID: O83008

Base Structure: X-ray

Registration Date: 2025-10-05

Reference: Sci Data 11, 1164 (2024).

DOI: https://doi.org/10.1038/s41597-024-03999-2

Apendix: None

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptAll
Protonation	MOE:Protonate 3D
Complement	MOE:Homology Modeling
Water	No
Procedure	Manual calculation
Remarks	ac.sh, 23 2024 Oct; Missing atoms/residues were imported from a 100% homology model, which was constructed by MOE.

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	538
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-10600094.550139
FMO2-HF: Nuclear repulsion	10395118.136117
FMO2-HF: Total energy	-204976.414021
FMO2-MP2: Total energy	-205578.161508

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:24:ALA)

Summations of interaction energy for fragment #1(A:24:ALA)

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.
-152.201	-152.305	16.805	-9.678	-7.023	-0.114

Interaction energy analysis for fragmet #1(A:24:ALA)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.786 / q_NPA : 0.879

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	26	PRO	0	-0.024	0.005	3.574	-3.603	-2.414	0.032	-0.617	-0.604	-0.001
49	A	72	ASP	-1	-0.857	-0.921	4.863	-47.410	-47.328	-0.001	-0.009	-0.072	0.000
93	A	116	ASN	0	0.049	-0.005	3.600	1.641	1.910	-0.001	-0.175	-0.093	0.000
95	A	118	ASP	-1	-0.828	-0.888	1.749	-117.540	-119.295	16.776	-8.873	-6.149	-0.113
96	A	119	GLY	0	-0.014	-0.003	4.952	2.886	2.997	-0.001	-0.004	-0.105	0.000
4	A	27	GLY	0	0.018	0.032	6.083	1.156	1.156	0.000	0.000	0.000	0.000
5	A	28	LYS	1	0.824	0.883	7.733	19.915	19.915	0.000	0.000	0.000	0.000
6	A	29	PRO	0	-0.028	0.004	10.984	1.192	1.192	0.000	0.000	0.000	0.000
7	A	30	THR	0	-0.020	-0.022	13.920	0.875	0.875	0.000	0.000	0.000	0.000
8	A	31	ILE	0	0.002	-0.003	17.237	-0.009	-0.009	0.000	0.000	0.000	0.000
9	A	32	ALA	0	-0.044	-0.024	20.392	0.215	0.215	0.000	0.000	0.000	0.000
10	A	33	TRP	0	0.002	-0.005	22.884	0.247	0.247	0.000	0.000	0.000	0.000
11	A	34	GLY	0	0.032	0.008	26.397	0.029	0.029	0.000	0.000	0.000	0.000
12	A	35	ASN	0	-0.026	-0.016	29.016	0.126	0.126	0.000	0.000	0.000	0.000
13	A	36	THR	0	0.014	0.011	28.076	-0.192	-0.192	0.000	0.000	0.000	0.000
14	A	37	LYS	1	0.784	0.878	30.655	8.348	8.348	0.000	0.000	0.000	0.000
15	A	38	PHE	0	0.036	0.022	29.697	0.090	0.090	0.000	0.000	0.000	0.000
16	A	39	ALA	0	0.023	0.007	35.043	0.110	0.110	0.000	0.000	0.000	0.000
17	A	40	ILE	0	-0.034	-0.012	36.716	-0.099	-0.099	0.000	0.000	0.000	0.000
18	A	41	VAL	0	-0.010	0.005	39.367	0.103	0.103	0.000	0.000	0.000	0.000
19	A	42	GLU	-1	-0.753	-0.856	39.519	-8.177	-8.177	0.000	0.000	0.000	0.000
20	A	43	VAL	0	0.016	-0.002	42.815	0.166	0.166	0.000	0.000	0.000	0.000
21	A	44	ASP	-1	-0.855	-0.915	44.888	-6.946	-6.946	0.000	0.000	0.000	0.000
22	A	45	GLN	0	-0.054	-0.052	44.976	0.198	0.198	0.000	0.000	0.000	0.000
23	A	46	ALA	0	-0.039	-0.012	47.786	0.122	0.122	0.000	0.000	0.000	0.000
24	A	47	ALA	0	-0.026	0.009	50.027	0.122	0.122	0.000	0.000	0.000	0.000
25	A	48	THR	0	-0.021	-0.032	52.117	0.053	0.053	0.000	0.000	0.000	0.000
26	A	49	ALA	0	0.012	0.021	55.011	0.102	0.102	0.000	0.000	0.000	0.000
27	A	50	TYR	0	0.035	0.008	53.366	-0.152	-0.152	0.000	0.000	0.000	0.000
28	A	51	ASN	0	0.022	-0.007	52.797	-0.118	-0.118	0.000	0.000	0.000	0.000
29	A	52	ASN	0	-0.038	-0.010	50.746	-0.109	-0.109	0.000	0.000	0.000	0.000
30	A	53	LEU	0	-0.043	-0.007	49.350	-0.139	-0.139	0.000	0.000	0.000	0.000
31	A	54	VAL	0	0.016	0.003	47.625	-0.155	-0.155	0.000	0.000	0.000	0.000
32	A	55	LYS	1	0.886	0.946	41.685	7.787	7.787	0.000	0.000	0.000	0.000
33	A	56	VAL	0	0.038	0.016	44.293	-0.213	-0.213	0.000	0.000	0.000	0.000
34	A	57	LYS	1	0.736	0.868	37.780	8.491	8.491	0.000	0.000	0.000	0.000
35	A	58	ASN	0	-0.004	-0.011	39.748	0.097	0.097	0.000	0.000	0.000	0.000
36	A	59	ALA	0	-0.028	-0.028	34.921	-0.161	-0.161	0.000	0.000	0.000	0.000
37	A	60	ALA	0	0.010	0.030	34.441	0.146	0.146	0.000	0.000	0.000	0.000
38	A	61	ASP	-1	-0.831	-0.897	33.338	-9.556	-9.556	0.000	0.000	0.000	0.000
39	A	62	VAL	0	-0.030	-0.009	28.275	0.119	0.119	0.000	0.000	0.000	0.000
40	A	63	SER	0	0.004	-0.008	27.656	-0.102	-0.102	0.000	0.000	0.000	0.000
41	A	64	VAL	0	0.007	0.006	22.191	0.067	0.067	0.000	0.000	0.000	0.000
42	A	65	SER	0	0.007	0.001	22.085	0.040	0.040	0.000	0.000	0.000	0.000
43	A	66	TRP	0	0.010	0.013	16.087	0.371	0.371	0.000	0.000	0.000	0.000
44	A	67	ASN	0	0.029	0.022	17.406	0.287	0.287	0.000	0.000	0.000	0.000
45	A	68	LEU	0	-0.020	0.006	9.303	-0.053	-0.053	0.000	0.000	0.000	0.000
46	A	69	TRP	0	0.003	-0.002	13.869	-0.022	-0.022	0.000	0.000	0.000	0.000
47	A	70	ASN	0	-0.013	-0.013	10.125	0.484	0.484	0.000	0.000	0.000	0.000
48	A	71	GLY	0	0.017	0.009	6.989	-1.192	-1.192	0.000	0.000	0.000	0.000
50	A	73	THR	0	0.069	0.024	6.903	0.520	0.520	0.000	0.000	0.000	0.000
51	A	74	GLY	0	-0.019	0.006	7.672	2.268	2.268	0.000	0.000	0.000	0.000
52	A	75	THR	0	0.012	-0.006	8.638	1.724	1.724	0.000	0.000	0.000	0.000
53	A	76	THR	0	-0.056	-0.018	10.988	3.170	3.170	0.000	0.000	0.000	0.000
54	A	77	ALA	0	0.022	0.022	12.787	-1.622	-1.622	0.000	0.000	0.000	0.000
55	A	78	LYS	1	0.824	0.872	15.297	19.610	19.610	0.000	0.000	0.000	0.000
56	A	79	VAL	0	0.020	0.013	17.698	-0.272	-0.272	0.000	0.000	0.000	0.000
57	A	80	LEU	0	-0.025	-0.008	17.135	0.262	0.262	0.000	0.000	0.000	0.000
58	A	81	LEU	0	0.030	0.006	21.330	0.297	0.297	0.000	0.000	0.000	0.000
59	A	82	ASN	0	0.004	-0.009	24.589	0.035	0.035	0.000	0.000	0.000	0.000
60	A	83	GLY	0	0.041	0.027	20.671	0.104	0.104	0.000	0.000	0.000	0.000
61	A	84	LYS	1	0.943	0.977	21.050	11.037	11.037	0.000	0.000	0.000	0.000
62	A	85	GLU	-1	-0.831	-0.898	19.509	-16.431	-16.431	0.000	0.000	0.000	0.000
63	A	86	ALA	0	-0.032	-0.018	22.323	0.684	0.684	0.000	0.000	0.000	0.000
64	A	87	TRP	0	0.023	0.006	18.709	0.264	0.264	0.000	0.000	0.000	0.000
65	A	88	SER	0	0.024	0.009	18.499	-1.203	-1.203	0.000	0.000	0.000	0.000
66	A	89	GLY	0	-0.017	0.011	18.225	0.971	0.971	0.000	0.000	0.000	0.000
67	A	90	PRO	0	0.008	0.001	15.938	-1.169	-1.169	0.000	0.000	0.000	0.000
68	A	91	SER	0	-0.074	-0.048	12.245	1.673	1.673	0.000	0.000	0.000	0.000
69	A	92	THR	0	-0.003	-0.017	13.719	-0.601	-0.601	0.000	0.000	0.000	0.000
70	A	93	GLY	0	0.032	0.017	14.959	0.678	0.678	0.000	0.000	0.000	0.000
71	A	94	SER	0	-0.017	-0.005	13.930	-0.424	-0.424	0.000	0.000	0.000	0.000
72	A	95	SER	0	-0.005	-0.018	15.266	0.054	0.054	0.000	0.000	0.000	0.000
73	A	96	GLY	0	-0.021	0.003	18.299	-0.211	-0.211	0.000	0.000	0.000	0.000
74	A	97	THR	0	-0.016	-0.020	19.957	0.318	0.318	0.000	0.000	0.000	0.000
75	A	98	ALA	0	-0.020	0.004	21.745	-0.225	-0.225	0.000	0.000	0.000	0.000
76	A	99	ASN	0	0.007	0.012	23.673	0.360	0.360	0.000	0.000	0.000	0.000
77	A	100	PHE	0	0.004	-0.009	25.257	-0.200	-0.200	0.000	0.000	0.000	0.000
78	A	101	LYS	1	0.887	0.923	28.456	9.814	9.814	0.000	0.000	0.000	0.000
79	A	102	VAL	0	-0.005	0.007	29.813	-0.274	-0.274	0.000	0.000	0.000	0.000
80	A	103	ASN	0	0.012	-0.004	32.402	0.087	0.087	0.000	0.000	0.000	0.000
81	A	104	LYS	1	0.944	0.981	34.611	9.215	9.215	0.000	0.000	0.000	0.000
82	A	105	GLY	0	0.065	0.054	34.872	-0.270	-0.270	0.000	0.000	0.000	0.000
83	A	106	GLY	0	-0.007	-0.010	34.542	-0.036	-0.036	0.000	0.000	0.000	0.000
84	A	107	ARG	1	0.783	0.881	31.904	8.960	8.960	0.000	0.000	0.000	0.000
85	A	108	TYR	0	-0.071	-0.049	27.592	-0.126	-0.126	0.000	0.000	0.000	0.000
86	A	109	GLN	0	0.041	0.018	24.000	0.159	0.159	0.000	0.000	0.000	0.000
87	A	110	MET	0	0.004	0.016	22.762	-0.358	-0.358	0.000	0.000	0.000	0.000
88	A	111	GLN	0	-0.054	-0.034	17.338	0.292	0.292	0.000	0.000	0.000	0.000
89	A	112	VAL	0	0.026	0.020	16.025	0.286	0.286	0.000	0.000	0.000	0.000
90	A	113	ALA	0	-0.015	-0.015	13.746	-0.588	-0.588	0.000	0.000	0.000	0.000
91	A	114	LEU	0	-0.005	0.013	10.521	1.114	1.114	0.000	0.000	0.000	0.000
92	A	115	CYS	0	-0.076	-0.052	7.337	-2.264	-2.264	0.000	0.000	0.000	0.000
94	A	117	ALA	0	0.011	0.002	6.155	1.867	1.867	0.000	0.000	0.000	0.000
97	A	121	THR	0	-0.009	-0.013	6.772	1.040	1.040	0.000	0.000	0.000	0.000
98	A	122	ALA	0	-0.009	-0.010	9.733	0.992	0.992	0.000	0.000	0.000	0.000
99	A	123	SER	0	0.012	0.000	13.400	-0.284	-0.284	0.000	0.000	0.000	0.000
100	A	124	ASP	-1	-0.815	-0.889	15.829	-16.568	-16.568	0.000	0.000	0.000	0.000
101	A	125	ALA	0	-0.021	-0.008	18.504	-0.019	-0.019	0.000	0.000	0.000	0.000
102	A	126	THR	0	-0.016	-0.004	21.568	0.385	0.385	0.000	0.000	0.000	0.000
103	A	127	GLU	-1	-0.849	-0.906	24.517	-9.871	-9.871	0.000	0.000	0.000	0.000
104	A	128	ILE	0	-0.029	-0.019	26.918	0.101	0.101	0.000	0.000	0.000	0.000
105	A	129	VAL	0	-0.004	-0.007	29.498	0.123	0.123	0.000	0.000	0.000	0.000
106	A	130	VAL	0	-0.013	-0.010	31.897	0.012	0.012	0.000	0.000	0.000	0.000
107	A	131	ALA	0	0.028	0.000	34.648	0.123	0.123	0.000	0.000	0.000	0.000
108	A	132	ASP	-1	-0.775	-0.885	38.406	-7.896	-7.896	0.000	0.000	0.000	0.000
109	A	133	THR	0	0.012	-0.028	41.027	0.040	0.040	0.000	0.000	0.000	0.000
110	A	134	ASP	-1	-0.778	-0.877	41.897	-7.599	-7.599	0.000	0.000	0.000	0.000
111	A	135	GLY	0	0.016	0.007	42.936	0.107	0.107	0.000	0.000	0.000	0.000
112	A	136	SER	0	-0.085	-0.053	38.541	-0.154	-0.154	0.000	0.000	0.000	0.000
113	A	137	HIS	0	0.008	0.014	37.028	-0.302	-0.302	0.000	0.000	0.000	0.000
114	A	138	LEU	0	-0.024	-0.011	37.966	-0.134	-0.134	0.000	0.000	0.000	0.000
115	A	139	ALA	0	0.019	0.011	40.098	-0.068	-0.068	0.000	0.000	0.000	0.000
116	A	140	PRO	0	0.010	-0.008	41.182	0.139	0.139	0.000	0.000	0.000	0.000
117	A	141	LEU	0	-0.017	0.000	44.392	0.013	0.013	0.000	0.000	0.000	0.000
118	A	142	LYS	1	0.850	0.918	47.260	6.466	6.466	0.000	0.000	0.000	0.000
119	A	143	GLU	-1	-0.822	-0.886	48.999	-6.441	-6.441	0.000	0.000	0.000	0.000
120	A	144	PRO	0	-0.022	-0.015	51.506	0.065	0.065	0.000	0.000	0.000	0.000
121	A	145	LEU	0	-0.021	0.009	54.313	0.035	0.035	0.000	0.000	0.000	0.000
122	A	146	LEU	0	0.031	0.017	56.911	0.020	0.020	0.000	0.000	0.000	0.000
123	A	147	GLU	-1	-0.843	-0.904	60.226	-4.846	-4.846	0.000	0.000	0.000	0.000
124	A	148	LYS	1	0.912	0.966	63.945	4.605	4.605	0.000	0.000	0.000	0.000
125	A	149	ASN	0	-0.042	-0.011	61.453	0.043	0.043	0.000	0.000	0.000	0.000
126	A	150	LYS	1	0.892	0.957	61.827	4.765	4.765	0.000	0.000	0.000	0.000
127	A	151	PRO	0	0.016	0.016	58.054	0.008	0.008	0.000	0.000	0.000	0.000
128	A	152	TYR	0	-0.012	-0.007	59.969	0.115	0.115	0.000	0.000	0.000	0.000
129	A	153	LYS	1	0.928	0.981	57.371	5.403	5.403	0.000	0.000	0.000	0.000
130	A	154	GLN	0	-0.001	-0.003	58.114	0.154	0.154	0.000	0.000	0.000	0.000
131	A	155	ASN	0	-0.036	-0.035	59.560	-0.016	-0.016	0.000	0.000	0.000	0.000
132	A	156	SER	0	0.018	0.004	61.396	0.032	0.032	0.000	0.000	0.000	0.000
133	A	157	GLY	0	-0.033	-0.014	63.040	0.057	0.057	0.000	0.000	0.000	0.000
134	A	158	LYS	1	0.811	0.909	64.056	4.689	4.689	0.000	0.000	0.000	0.000
135	A	159	VAL	0	-0.005	0.000	63.487	-0.066	-0.066	0.000	0.000	0.000	0.000
136	A	160	VAL	0	0.016	0.005	62.732	0.103	0.103	0.000	0.000	0.000	0.000
137	A	161	GLY	0	0.049	0.021	62.287	-0.107	-0.107	0.000	0.000	0.000	0.000
138	A	162	SER	0	-0.030	-0.041	62.394	0.080	0.080	0.000	0.000	0.000	0.000
139	A	163	TYR	0	0.016	0.006	62.067	-0.088	-0.088	0.000	0.000	0.000	0.000
140	A	164	PHE	0	-0.038	-0.021	57.690	0.040	0.040	0.000	0.000	0.000	0.000
141	A	165	VAL	0	0.018	0.014	61.242	-0.011	-0.011	0.000	0.000	0.000	0.000
142	A	166	GLU	-1	-0.756	-0.844	57.997	-5.611	-5.611	0.000	0.000	0.000	0.000
143	A	167	TRP	0	0.035	-0.004	59.590	-0.099	-0.099	0.000	0.000	0.000	0.000
144	A	168	GLY	0	0.000	-0.003	61.617	0.063	0.063	0.000	0.000	0.000	0.000
145	A	169	VAL	0	-0.043	-0.015	56.473	0.013	0.013	0.000	0.000	0.000	0.000
146	A	170	TYR	0	-0.074	-0.071	58.995	-0.068	-0.068	0.000	0.000	0.000	0.000
147	A	171	GLY	0	-0.008	0.000	62.005	-0.003	-0.003	0.000	0.000	0.000	0.000
148	A	172	ARG	1	0.877	0.937	64.266	4.795	4.795	0.000	0.000	0.000	0.000
149	A	173	ASN	0	-0.051	-0.015	59.537	-0.088	-0.088	0.000	0.000	0.000	0.000
150	A	174	PHE	0	0.028	0.014	60.001	-0.051	-0.051	0.000	0.000	0.000	0.000
151	A	175	THR	0	-0.008	-0.025	54.789	0.037	0.037	0.000	0.000	0.000	0.000
152	A	176	VAL	0	0.027	0.010	52.587	0.050	0.050	0.000	0.000	0.000	0.000
153	A	177	ASP	-1	-0.869	-0.910	51.726	-5.961	-5.961	0.000	0.000	0.000	0.000
154	A	178	LYS	1	0.856	0.926	53.392	5.508	5.508	0.000	0.000	0.000	0.000
155	A	179	ILE	0	0.010	0.022	55.940	0.126	0.126	0.000	0.000	0.000	0.000
156	A	180	PRO	0	0.000	0.014	56.277	-0.109	-0.109	0.000	0.000	0.000	0.000
157	A	181	ALA	0	-0.001	-0.025	54.321	0.046	0.046	0.000	0.000	0.000	0.000
158	A	182	GLN	0	-0.016	-0.005	54.548	0.009	0.009	0.000	0.000	0.000	0.000
159	A	183	ASN	0	-0.046	-0.033	56.096	-0.025	-0.025	0.000	0.000	0.000	0.000
160	A	184	LEU	0	0.030	0.017	58.391	0.116	0.116	0.000	0.000	0.000	0.000
161	A	185	THR	0	-0.002	-0.013	58.033	-0.068	-0.068	0.000	0.000	0.000	0.000
162	A	186	HIS	0	-0.033	-0.017	58.026	-0.073	-0.073	0.000	0.000	0.000	0.000
163	A	187	LEU	0	-0.016	-0.011	55.360	0.062	0.062	0.000	0.000	0.000	0.000
164	A	188	LEU	0	-0.004	0.019	58.310	-0.090	-0.090	0.000	0.000	0.000	0.000
165	A	189	TYR	0	-0.047	-0.058	56.784	-0.023	-0.023	0.000	0.000	0.000	0.000
166	A	190	GLY	0	0.070	0.044	59.977	0.020	0.020	0.000	0.000	0.000	0.000
167	A	191	PHE	0	-0.027	-0.036	62.454	-0.011	-0.011	0.000	0.000	0.000	0.000
168	A	192	ILE	0	-0.042	-0.007	57.426	-0.045	-0.045	0.000	0.000	0.000	0.000
169	A	193	PRO	0	0.001	0.010	60.512	0.085	0.085	0.000	0.000	0.000	0.000
170	A	194	ILE	0	0.015	-0.002	62.181	-0.097	-0.097	0.000	0.000	0.000	0.000
171	A	195	CYS	0	-0.033	-0.008	58.577	-0.074	-0.074	0.000	0.000	0.000	0.000
172	A	196	GLY	0	0.100	0.018	64.589	0.041	0.041	0.000	0.000	0.000	0.000
173	A	197	GLY	0	0.052	0.058	68.146	0.004	0.004	0.000	0.000	0.000	0.000
174	A	198	ASN	0	-0.012	-0.020	70.207	0.021	0.021	0.000	0.000	0.000	0.000
175	A	199	GLY	0	-0.011	0.003	74.006	-0.008	-0.008	0.000	0.000	0.000	0.000
176	A	200	ILE	0	-0.070	-0.018	69.823	0.015	0.015	0.000	0.000	0.000	0.000
177	A	201	ASN	0	-0.009	-0.025	67.660	-0.023	-0.023	0.000	0.000	0.000	0.000
178	A	202	ASP	-1	-0.766	-0.868	71.552	-4.358	-4.358	0.000	0.000	0.000	0.000
179	A	203	SER	0	-0.005	-0.035	73.460	0.045	0.045	0.000	0.000	0.000	0.000
180	A	204	LEU	0	-0.059	-0.022	67.560	-0.006	-0.006	0.000	0.000	0.000	0.000
181	A	205	LYS	1	0.733	0.838	71.773	4.352	4.352	0.000	0.000	0.000	0.000
182	A	206	GLU	-1	-0.913	-0.938	74.286	-4.152	-4.152	0.000	0.000	0.000	0.000
183	A	207	ILE	0	-0.049	-0.019	69.755	-0.002	-0.002	0.000	0.000	0.000	0.000
184	A	208	GLU	-1	-0.867	-0.938	71.382	-4.493	-4.493	0.000	0.000	0.000	0.000
185	A	209	GLY	0	-0.038	-0.019	68.652	-0.072	-0.072	0.000	0.000	0.000	0.000
186	A	210	SER	0	0.013	0.011	67.148	-0.115	-0.115	0.000	0.000	0.000	0.000
187	A	211	PHE	0	0.042	0.011	67.105	-0.069	-0.069	0.000	0.000	0.000	0.000
188	A	212	GLN	0	0.035	-0.006	67.462	-0.071	-0.071	0.000	0.000	0.000	0.000
189	A	213	ALA	0	-0.052	-0.012	63.208	-0.081	-0.081	0.000	0.000	0.000	0.000
190	A	214	LEU	0	0.045	0.028	62.679	-0.103	-0.103	0.000	0.000	0.000	0.000
191	A	215	GLN	0	-0.035	-0.033	63.150	-0.107	-0.107	0.000	0.000	0.000	0.000
192	A	216	ARG	1	0.924	0.973	59.746	5.240	5.240	0.000	0.000	0.000	0.000
193	A	217	SER	0	0.009	0.002	58.715	-0.121	-0.121	0.000	0.000	0.000	0.000
194	A	219	GLN	0	0.027	0.023	58.830	0.096	0.096	0.000	0.000	0.000	0.000
195	A	220	GLY	0	-0.025	-0.018	58.625	-0.106	-0.106	0.000	0.000	0.000	0.000
196	A	221	ARG	1	0.708	0.839	55.592	5.715	5.715	0.000	0.000	0.000	0.000
197	A	222	GLU	-1	-0.871	-0.939	59.967	-5.222	-5.222	0.000	0.000	0.000	0.000
198	A	223	ASP	-1	-0.810	-0.921	62.755	-4.930	-4.930	0.000	0.000	0.000	0.000
199	A	224	PHE	0	-0.048	-0.053	65.518	0.003	0.003	0.000	0.000	0.000	0.000
200	A	225	LYS	1	0.903	0.978	58.100	5.532	5.532	0.000	0.000	0.000	0.000
201	A	226	VAL	0	0.030	0.018	57.769	0.054	0.054	0.000	0.000	0.000	0.000
202	A	227	SER	0	0.020	-0.002	57.801	-0.127	-0.127	0.000	0.000	0.000	0.000
203	A	228	ILE	0	0.001	0.008	53.625	-0.015	-0.015	0.000	0.000	0.000	0.000
204	A	229	HIS	0	-0.017	0.010	58.060	-0.040	-0.040	0.000	0.000	0.000	0.000
205	A	230	ASP	-1	-0.763	-0.860	58.247	-5.522	-5.522	0.000	0.000	0.000	0.000
206	A	231	PRO	0	0.016	-0.012	54.296	-0.078	-0.078	0.000	0.000	0.000	0.000
207	A	232	PHE	0	0.021	0.025	52.841	-0.140	-0.140	0.000	0.000	0.000	0.000
208	A	233	ALA	0	0.001	-0.003	53.910	-0.109	-0.109	0.000	0.000	0.000	0.000
209	A	234	ALA	0	-0.001	0.012	54.331	-0.080	-0.080	0.000	0.000	0.000	0.000
210	A	235	LEU	0	-0.028	-0.009	48.036	-0.106	-0.106	0.000	0.000	0.000	0.000
211	A	236	GLN	0	-0.002	0.000	49.026	-0.055	-0.055	0.000	0.000	0.000	0.000
212	A	237	LYS	1	0.898	0.972	50.051	5.740	5.740	0.000	0.000	0.000	0.000
213	A	238	ALA	0	0.017	0.004	48.824	-0.073	-0.073	0.000	0.000	0.000	0.000
214	A	239	GLN	0	0.024	0.010	49.008	0.181	0.181	0.000	0.000	0.000	0.000
215	A	240	LYS	1	0.854	0.905	48.097	6.320	6.320	0.000	0.000	0.000	0.000
216	A	241	GLY	0	0.026	0.008	45.001	0.038	0.038	0.000	0.000	0.000	0.000
217	A	242	VAL	0	-0.046	-0.005	43.957	-0.181	-0.181	0.000	0.000	0.000	0.000
218	A	243	THR	0	-0.035	-0.024	44.097	0.154	0.154	0.000	0.000	0.000	0.000
219	A	244	ALA	0	0.001	0.020	40.229	0.046	0.046	0.000	0.000	0.000	0.000
220	A	245	TRP	0	0.028	-0.001	37.317	0.142	0.142	0.000	0.000	0.000	0.000
221	A	246	ASP	-1	-0.772	-0.869	37.292	-8.279	-8.279	0.000	0.000	0.000	0.000
222	A	247	ASP	-1	-0.788	-0.894	39.597	-7.936	-7.936	0.000	0.000	0.000	0.000
223	A	248	PRO	0	-0.053	-0.012	40.032	0.184	0.184	0.000	0.000	0.000	0.000
224	A	249	TYR	0	-0.031	-0.049	42.040	0.110	0.110	0.000	0.000	0.000	0.000
225	A	250	LYS	1	0.830	0.906	44.317	7.098	7.098	0.000	0.000	0.000	0.000
226	A	251	GLY	0	0.008	0.019	47.768	0.046	0.046	0.000	0.000	0.000	0.000
227	A	252	ASN	0	0.005	-0.023	50.795	-0.102	-0.102	0.000	0.000	0.000	0.000
228	A	253	PHE	0	0.020	-0.003	49.946	-0.024	-0.024	0.000	0.000	0.000	0.000
229	A	254	GLY	0	0.025	0.014	46.806	-0.095	-0.095	0.000	0.000	0.000	0.000
230	A	255	GLN	0	-0.056	-0.064	46.994	0.004	0.004	0.000	0.000	0.000	0.000
231	A	256	LEU	0	-0.006	-0.001	49.328	-0.013	-0.013	0.000	0.000	0.000	0.000
232	A	257	MET	0	-0.056	0.001	45.310	-0.105	-0.105	0.000	0.000	0.000	0.000
233	A	258	ALA	0	0.058	0.027	45.148	-0.072	-0.072	0.000	0.000	0.000	0.000
234	A	259	LEU	0	-0.019	-0.007	46.125	-0.028	-0.028	0.000	0.000	0.000	0.000
235	A	260	LYS	1	0.785	0.886	47.757	6.438	6.438	0.000	0.000	0.000	0.000
236	A	261	GLN	0	-0.045	-0.030	42.350	-0.112	-0.112	0.000	0.000	0.000	0.000
237	A	262	ALA	0	-0.074	-0.020	45.291	-0.066	-0.066	0.000	0.000	0.000	0.000
238	A	263	HIS	0	0.001	-0.006	47.485	0.115	0.115	0.000	0.000	0.000	0.000
239	A	264	PRO	0	0.053	0.026	46.354	0.089	0.089	0.000	0.000	0.000	0.000
240	A	265	ASP	-1	-0.918	-0.958	48.869	-6.248	-6.248	0.000	0.000	0.000	0.000
241	A	266	LEU	0	-0.057	-0.016	52.368	0.127	0.127	0.000	0.000	0.000	0.000
242	A	267	LYS	1	0.874	0.940	53.412	5.837	5.837	0.000	0.000	0.000	0.000
243	A	268	ILE	0	0.019	0.013	51.618	0.115	0.115	0.000	0.000	0.000	0.000
244	A	269	LEU	0	-0.016	-0.005	55.489	-0.067	-0.067	0.000	0.000	0.000	0.000
245	A	270	PRO	0	-0.014	0.000	56.679	0.046	0.046	0.000	0.000	0.000	0.000
246	A	271	SER	0	-0.022	-0.034	58.856	0.013	0.013	0.000	0.000	0.000	0.000
247	A	272	ILE	0	-0.046	-0.026	60.726	-0.010	-0.010	0.000	0.000	0.000	0.000
248	A	273	GLY	0	-0.011	0.003	63.949	0.068	0.068	0.000	0.000	0.000	0.000
249	A	274	GLY	0	0.069	0.026	67.204	-0.038	-0.038	0.000	0.000	0.000	0.000
250	A	275	TRP	0	-0.022	0.006	69.435	0.027	0.027	0.000	0.000	0.000	0.000
251	A	276	THR	0	-0.043	-0.037	70.617	0.023	0.023	0.000	0.000	0.000	0.000
252	A	277	LEU	0	0.000	-0.001	65.374	-0.023	-0.023	0.000	0.000	0.000	0.000
253	A	278	SER	0	0.033	0.008	69.008	-0.048	-0.048	0.000	0.000	0.000	0.000
254	A	279	ASP	-1	-0.810	-0.867	71.538	-4.375	-4.375	0.000	0.000	0.000	0.000
255	A	280	PRO	0	0.032	0.007	68.253	0.038	0.038	0.000	0.000	0.000	0.000
256	A	281	PHE	0	0.020	-0.005	66.989	-0.006	-0.006	0.000	0.000	0.000	0.000
257	A	282	PHE	0	-0.022	0.010	71.487	0.018	0.018	0.000	0.000	0.000	0.000
258	A	283	PHE	0	-0.031	-0.005	72.403	0.047	0.047	0.000	0.000	0.000	0.000
259	A	284	MET	0	-0.057	-0.018	66.872	-0.013	-0.013	0.000	0.000	0.000	0.000
260	A	285	GLY	0	0.088	0.056	71.862	-0.026	-0.026	0.000	0.000	0.000	0.000
261	A	286	ASP	-1	-0.873	-0.924	72.112	-4.597	-4.597	0.000	0.000	0.000	0.000
262	A	287	LYS	1	0.830	0.873	66.813	4.832	4.832	0.000	0.000	0.000	0.000
263	A	288	VAL	0	-0.004	0.005	67.359	-0.088	-0.088	0.000	0.000	0.000	0.000
264	A	289	LYS	1	0.827	0.911	66.647	4.467	4.467	0.000	0.000	0.000	0.000
265	A	290	ARG	1	0.792	0.866	66.403	4.597	4.597	0.000	0.000	0.000	0.000
266	A	291	ASP	-1	-0.799	-0.884	64.005	-5.060	-5.060	0.000	0.000	0.000	0.000
267	A	292	ARG	1	0.812	0.909	62.187	4.964	4.964	0.000	0.000	0.000	0.000
268	A	293	PHE	0	0.053	0.029	61.447	-0.105	-0.105	0.000	0.000	0.000	0.000
269	A	294	VAL	0	0.040	0.020	61.017	-0.107	-0.107	0.000	0.000	0.000	0.000
270	A	295	GLY	0	0.010	0.001	58.456	-0.103	-0.103	0.000	0.000	0.000	0.000
271	A	296	SER	0	-0.057	-0.037	57.025	-0.113	-0.113	0.000	0.000	0.000	0.000
272	A	297	VAL	0	0.039	0.012	56.922	-0.095	-0.095	0.000	0.000	0.000	0.000
273	A	298	LYS	1	0.860	0.909	52.890	6.060	6.060	0.000	0.000	0.000	0.000
274	A	299	GLU	-1	-0.870	-0.921	52.525	-6.151	-6.151	0.000	0.000	0.000	0.000
275	A	300	PHE	0	-0.007	0.008	52.014	-0.161	-0.161	0.000	0.000	0.000	0.000
276	A	301	LEU	0	0.015	-0.003	52.315	-0.107	-0.107	0.000	0.000	0.000	0.000
277	A	302	GLN	0	-0.058	-0.021	48.959	-0.091	-0.091	0.000	0.000	0.000	0.000
278	A	303	THR	0	-0.059	-0.035	47.774	-0.214	-0.214	0.000	0.000	0.000	0.000
279	A	304	TRP	0	-0.036	-0.008	47.787	-0.240	-0.240	0.000	0.000	0.000	0.000
280	A	305	LYS	1	0.877	0.926	42.307	7.712	7.712	0.000	0.000	0.000	0.000
281	A	306	PHE	0	0.027	0.012	47.829	0.026	0.026	0.000	0.000	0.000	0.000
282	A	307	PHE	0	0.016	0.016	49.069	0.084	0.084	0.000	0.000	0.000	0.000
283	A	308	ASP	-1	-0.775	-0.867	52.084	-6.330	-6.330	0.000	0.000	0.000	0.000
284	A	309	GLY	0	0.021	-0.006	54.261	0.064	0.064	0.000	0.000	0.000	0.000
285	A	310	VAL	0	-0.054	-0.023	57.305	-0.060	-0.060	0.000	0.000	0.000	0.000
286	A	311	ASP	-1	-0.721	-0.802	60.113	-4.985	-4.985	0.000	0.000	0.000	0.000
287	A	312	ILE	0	-0.021	-0.015	63.225	-0.016	-0.016	0.000	0.000	0.000	0.000
288	A	313	ASP	-1	-0.711	-0.828	66.301	-4.803	-4.803	0.000	0.000	0.000	0.000
289	A	314	TRP	0	0.033	0.003	68.798	-0.003	-0.003	0.000	0.000	0.000	0.000
290	A	315	GLU	-1	-0.823	-0.940	71.662	-4.458	-4.458	0.000	0.000	0.000	0.000
291	A	316	PHE	0	-0.007	-0.030	74.508	0.018	0.018	0.000	0.000	0.000	0.000
292	A	317	PRO	0	-0.009	0.007	75.062	0.039	0.039	0.000	0.000	0.000	0.000
293	A	318	GLY	0	-0.024	-0.027	77.694	0.051	0.051	0.000	0.000	0.000	0.000
294	A	319	GLY	0	0.052	0.022	79.679	0.067	0.067	0.000	0.000	0.000	0.000
295	A	320	LYS	1	0.831	0.904	80.890	3.792	3.792	0.000	0.000	0.000	0.000
296	A	321	GLY	0	0.042	0.037	77.638	-0.009	-0.009	0.000	0.000	0.000	0.000
297	A	322	ALA	0	0.005	0.013	75.679	0.053	0.053	0.000	0.000	0.000	0.000
298	A	323	ASN	0	0.030	0.001	76.852	0.115	0.115	0.000	0.000	0.000	0.000
299	A	324	PRO	0	-0.031	-0.017	78.916	0.012	0.012	0.000	0.000	0.000	0.000
300	A	325	ASN	0	-0.079	-0.042	81.436	0.093	0.093	0.000	0.000	0.000	0.000
301	A	326	LEU	0	-0.035	0.006	76.135	-0.008	-0.008	0.000	0.000	0.000	0.000
302	A	327	GLY	0	0.043	0.002	80.129	0.013	0.013	0.000	0.000	0.000	0.000
303	A	328	SER	0	-0.042	-0.015	80.092	0.068	0.068	0.000	0.000	0.000	0.000
304	A	329	PRO	0	-0.002	-0.015	81.317	-0.031	-0.031	0.000	0.000	0.000	0.000
305	A	330	GLN	0	0.031	0.021	78.039	-0.055	-0.055	0.000	0.000	0.000	0.000
306	A	331	ASP	-1	-0.734	-0.854	76.973	-4.261	-4.261	0.000	0.000	0.000	0.000
307	A	332	GLY	0	0.042	0.025	76.170	-0.062	-0.062	0.000	0.000	0.000	0.000
308	A	333	GLU	-1	-0.961	-0.978	76.374	-4.253	-4.253	0.000	0.000	0.000	0.000
309	A	334	THR	0	-0.029	-0.028	72.658	-0.073	-0.073	0.000	0.000	0.000	0.000
310	A	335	TYR	0	0.012	-0.015	70.787	-0.075	-0.075	0.000	0.000	0.000	0.000
311	A	336	VAL	0	-0.004	-0.014	71.293	-0.077	-0.077	0.000	0.000	0.000	0.000
312	A	337	LEU	0	-0.053	-0.021	71.231	-0.064	-0.064	0.000	0.000	0.000	0.000
313	A	338	LEU	0	0.039	0.022	66.026	-0.082	-0.082	0.000	0.000	0.000	0.000
314	A	339	MET	0	0.006	-0.001	66.671	-0.112	-0.112	0.000	0.000	0.000	0.000
315	A	340	LYS	1	0.891	0.953	66.176	4.531	4.531	0.000	0.000	0.000	0.000
316	A	341	GLU	-1	-0.768	-0.837	64.970	-4.893	-4.893	0.000	0.000	0.000	0.000
317	A	342	LEU	0	0.016	0.005	61.940	-0.109	-0.109	0.000	0.000	0.000	0.000
318	A	343	ARG	1	0.769	0.869	59.899	5.249	5.249	0.000	0.000	0.000	0.000
319	A	344	ALA	0	0.004	0.005	60.888	-0.095	-0.095	0.000	0.000	0.000	0.000
320	A	345	MET	0	-0.067	-0.008	57.749	-0.157	-0.157	0.000	0.000	0.000	0.000
321	A	346	LEU	0	0.038	0.000	56.908	-0.146	-0.146	0.000	0.000	0.000	0.000
322	A	347	ASP	-1	-0.853	-0.914	56.263	-5.546	-5.546	0.000	0.000	0.000	0.000
323	A	348	GLN	0	-0.066	-0.046	53.231	-0.028	-0.028	0.000	0.000	0.000	0.000
324	A	349	LEU	0	0.004	-0.005	51.029	-0.136	-0.136	0.000	0.000	0.000	0.000
325	A	350	SER	0	-0.071	-0.034	51.705	-0.127	-0.127	0.000	0.000	0.000	0.000
326	A	351	VAL	0	-0.019	-0.026	51.523	-0.138	-0.138	0.000	0.000	0.000	0.000
327	A	352	GLU	-1	-0.832	-0.876	49.297	-6.451	-6.451	0.000	0.000	0.000	0.000
328	A	353	THR	0	-0.057	-0.044	47.078	-0.169	-0.169	0.000	0.000	0.000	0.000
329	A	354	GLY	0	-0.027	0.003	47.300	-0.126	-0.126	0.000	0.000	0.000	0.000
330	A	355	ARG	1	0.805	0.902	47.742	6.604	6.604	0.000	0.000	0.000	0.000
331	A	356	LYS	1	0.937	0.978	50.849	5.996	5.996	0.000	0.000	0.000	0.000
332	A	357	TYR	0	0.021	0.010	50.404	-0.071	-0.071	0.000	0.000	0.000	0.000
333	A	358	GLU	-1	-0.849	-0.915	56.308	-5.375	-5.375	0.000	0.000	0.000	0.000
334	A	359	LEU	0	-0.051	-0.016	59.697	-0.033	-0.033	0.000	0.000	0.000	0.000
335	A	360	THR	0	-0.072	-0.071	62.655	0.046	0.046	0.000	0.000	0.000	0.000
336	A	361	SER	0	0.012	-0.007	65.019	0.031	0.031	0.000	0.000	0.000	0.000
337	A	362	ALA	0	0.028	0.038	67.861	0.048	0.048	0.000	0.000	0.000	0.000
338	A	363	ILE	0	-0.037	-0.021	69.954	0.039	0.039	0.000	0.000	0.000	0.000
339	A	364	SER	0	0.021	0.011	73.648	0.026	0.026	0.000	0.000	0.000	0.000
340	A	365	ALA	0	0.008	0.003	77.130	0.010	0.010	0.000	0.000	0.000	0.000
341	A	366	GLY	0	0.032	0.012	78.869	0.055	0.055	0.000	0.000	0.000	0.000
342	A	367	LYS	1	0.916	0.914	81.839	3.796	3.796	0.000	0.000	0.000	0.000
343	A	368	ASP	-1	-0.828	-0.882	83.845	-3.895	-3.895	0.000	0.000	0.000	0.000
344	A	369	LYS	1	0.826	0.900	79.917	3.987	3.987	0.000	0.000	0.000	0.000
345	A	370	ILE	0	-0.003	0.029	78.603	-0.031	-0.031	0.000	0.000	0.000	0.000
346	A	371	ASP	-1	-0.791	-0.891	80.216	-3.927	-3.927	0.000	0.000	0.000	0.000
347	A	372	LYS	1	0.793	0.926	80.700	4.006	4.006	0.000	0.000	0.000	0.000
348	A	373	VAL	0	0.003	-0.002	75.380	-0.028	-0.028	0.000	0.000	0.000	0.000
349	A	374	ALA	0	0.030	0.035	77.905	0.022	0.022	0.000	0.000	0.000	0.000
350	A	375	TYR	0	0.094	0.030	73.308	-0.048	-0.048	0.000	0.000	0.000	0.000
351	A	376	ASN	0	-0.020	-0.002	74.600	-0.090	-0.090	0.000	0.000	0.000	0.000
352	A	377	VAL	0	-0.009	-0.009	74.484	-0.035	-0.035	0.000	0.000	0.000	0.000
353	A	378	ALA	0	0.005	0.004	71.757	-0.067	-0.067	0.000	0.000	0.000	0.000
354	A	379	GLN	0	0.025	-0.001	70.221	-0.111	-0.111	0.000	0.000	0.000	0.000
355	A	380	ASN	0	-0.075	-0.046	69.385	-0.065	-0.065	0.000	0.000	0.000	0.000
356	A	381	SER	0	-0.040	-0.014	66.506	-0.029	-0.029	0.000	0.000	0.000	0.000
357	A	382	MET	0	0.030	0.034	65.385	-0.055	-0.055	0.000	0.000	0.000	0.000
358	A	383	ASP	-1	-0.851	-0.894	62.244	-5.231	-5.231	0.000	0.000	0.000	0.000
359	A	384	HIS	0	-0.035	-0.031	62.125	0.094	0.094	0.000	0.000	0.000	0.000
360	A	385	ILE	0	-0.001	-0.008	66.676	-0.008	-0.008	0.000	0.000	0.000	0.000
361	A	386	PHE	0	0.017	0.008	63.811	0.037	0.037	0.000	0.000	0.000	0.000
362	A	387	LEU	0	0.005	0.007	69.873	0.046	0.046	0.000	0.000	0.000	0.000
363	A	388	MET	0	0.003	0.012	72.073	-0.008	-0.008	0.000	0.000	0.000	0.000
364	A	389	SER	0	-0.048	-0.032	74.357	0.052	0.052	0.000	0.000	0.000	0.000
365	A	390	TYR	0	0.022	0.007	70.928	-0.005	-0.005	0.000	0.000	0.000	0.000
366	A	391	ASP	-1	-0.767	-0.829	75.929	-4.289	-4.289	0.000	0.000	0.000	0.000
367	A	392	PHE	0	-0.051	-0.013	78.765	0.035	0.035	0.000	0.000	0.000	0.000
368	A	393	TYR	0	-0.018	-0.013	82.052	0.055	0.055	0.000	0.000	0.000	0.000
369	A	394	GLY	0	0.065	0.004	82.016	-0.063	-0.063	0.000	0.000	0.000	0.000
370	A	395	ALA	0	-0.018	-0.002	82.827	0.038	0.038	0.000	0.000	0.000	0.000
371	A	396	PHE	0	0.000	0.017	80.524	0.018	0.018	0.000	0.000	0.000	0.000
372	A	397	ASP	-1	-0.802	-0.882	84.712	-3.575	-3.575	0.000	0.000	0.000	0.000
373	A	398	LEU	0	-0.006	0.010	87.718	-0.018	-0.018	0.000	0.000	0.000	0.000
374	A	399	LYS	1	0.919	0.959	90.493	3.451	3.451	0.000	0.000	0.000	0.000
375	A	400	ASN	0	-0.072	-0.055	90.479	0.056	0.056	0.000	0.000	0.000	0.000
376	A	401	LEU	0	-0.002	0.015	88.973	-0.056	-0.056	0.000	0.000	0.000	0.000
377	A	402	GLY	0	0.005	-0.008	87.624	0.033	0.033	0.000	0.000	0.000	0.000
378	A	403	HIS	0	-0.050	-0.044	83.683	-0.059	-0.059	0.000	0.000	0.000	0.000
379	A	404	GLN	0	-0.005	-0.004	76.464	-0.008	-0.008	0.000	0.000	0.000	0.000
380	A	405	THR	0	0.005	-0.018	77.087	-0.048	-0.048	0.000	0.000	0.000	0.000
381	A	406	ALA	0	0.048	0.038	79.246	-0.029	-0.029	0.000	0.000	0.000	0.000
382	A	407	LEU	0	0.032	0.043	79.154	-0.028	-0.028	0.000	0.000	0.000	0.000
383	A	408	ASN	0	-0.027	-0.036	81.694	-0.019	-0.019	0.000	0.000	0.000	0.000
384	A	409	ALA	0	0.012	0.010	85.446	-0.011	-0.011	0.000	0.000	0.000	0.000
385	A	410	PRO	0	0.012	0.011	88.405	-0.001	-0.001	0.000	0.000	0.000	0.000
386	A	411	ALA	0	0.005	-0.006	90.166	0.032	0.032	0.000	0.000	0.000	0.000
387	A	412	TRP	0	-0.001	-0.001	89.454	0.043	0.043	0.000	0.000	0.000	0.000
388	A	413	LYS	1	0.839	0.903	92.426	3.497	3.497	0.000	0.000	0.000	0.000
389	A	414	PRO	0	0.072	0.041	92.307	-0.046	-0.046	0.000	0.000	0.000	0.000
390	A	415	ASP	-1	-0.846	-0.902	92.451	-3.466	-3.466	0.000	0.000	0.000	0.000
391	A	416	THR	0	-0.051	-0.043	87.609	-0.013	-0.013	0.000	0.000	0.000	0.000
392	A	417	ALA	0	0.015	0.003	88.479	-0.032	-0.032	0.000	0.000	0.000	0.000
393	A	418	TYR	0	-0.112	-0.064	83.343	-0.047	-0.047	0.000	0.000	0.000	0.000
394	A	419	THR	0	0.024	0.021	83.278	-0.003	-0.003	0.000	0.000	0.000	0.000
395	A	420	THR	0	0.030	-0.017	77.677	-0.041	-0.041	0.000	0.000	0.000	0.000
396	A	421	VAL	0	-0.041	-0.009	80.246	-0.032	-0.032	0.000	0.000	0.000	0.000
397	A	422	ASN	0	-0.061	-0.035	82.498	-0.003	-0.003	0.000	0.000	0.000	0.000
398	A	423	GLY	0	0.056	0.038	79.972	0.003	0.003	0.000	0.000	0.000	0.000
399	A	424	VAL	0	-0.011	-0.013	77.048	-0.030	-0.030	0.000	0.000	0.000	0.000
400	A	425	ASN	0	0.005	-0.009	79.385	-0.036	-0.036	0.000	0.000	0.000	0.000
401	A	426	ALA	0	-0.048	-0.015	81.686	0.027	0.027	0.000	0.000	0.000	0.000
402	A	427	LEU	0	0.043	0.025	75.502	-0.002	-0.002	0.000	0.000	0.000	0.000
403	A	428	LEU	0	-0.016	-0.016	77.797	-0.008	-0.008	0.000	0.000	0.000	0.000
404	A	429	ALA	0	-0.036	-0.012	80.481	0.013	0.013	0.000	0.000	0.000	0.000
405	A	430	GLN	0	-0.031	-0.009	79.451	-0.021	-0.021	0.000	0.000	0.000	0.000
406	A	431	GLY	0	-0.017	-0.005	79.965	-0.008	-0.008	0.000	0.000	0.000	0.000
407	A	432	VAL	0	-0.057	-0.021	74.256	-0.063	-0.063	0.000	0.000	0.000	0.000
408	A	433	LYS	1	0.959	0.967	70.445	4.611	4.611	0.000	0.000	0.000	0.000
409	A	434	PRO	0	0.074	0.025	73.673	-0.050	-0.050	0.000	0.000	0.000	0.000
410	A	435	GLY	0	0.005	0.003	70.696	-0.026	-0.026	0.000	0.000	0.000	0.000
411	A	436	LYS	1	0.849	0.930	67.123	4.753	4.753	0.000	0.000	0.000	0.000
412	A	437	ILE	0	-0.025	-0.003	69.867	-0.036	-0.036	0.000	0.000	0.000	0.000
413	A	438	VAL	0	-0.015	0.002	67.055	0.008	0.008	0.000	0.000	0.000	0.000
414	A	439	VAL	0	0.005	-0.009	70.406	0.033	0.033	0.000	0.000	0.000	0.000
415	A	440	GLY	0	0.049	0.041	71.521	-0.062	-0.062	0.000	0.000	0.000	0.000
416	A	441	THR	0	-0.028	-0.038	70.358	0.066	0.066	0.000	0.000	0.000	0.000
417	A	442	ALA	0	0.016	0.013	71.592	-0.051	-0.051	0.000	0.000	0.000	0.000
418	A	443	MET	0	-0.093	-0.034	65.595	0.012	0.012	0.000	0.000	0.000	0.000
419	A	444	TYR	0	-0.028	-0.053	71.079	-0.038	-0.038	0.000	0.000	0.000	0.000
420	A	445	GLY	0	-0.008	-0.019	73.901	0.038	0.038	0.000	0.000	0.000	0.000
421	A	446	ARG	1	0.804	0.883	76.292	4.185	4.185	0.000	0.000	0.000	0.000
422	A	447	GLY	0	0.022	-0.006	79.960	0.031	0.031	0.000	0.000	0.000	0.000
423	A	448	TRP	0	-0.042	-0.031	83.083	-0.028	-0.028	0.000	0.000	0.000	0.000
424	A	449	THR	0	0.037	-0.005	86.211	0.005	0.005	0.000	0.000	0.000	0.000
425	A	450	GLY	0	0.044	0.036	88.281	0.024	0.024	0.000	0.000	0.000	0.000
426	A	451	VAL	0	-0.063	-0.032	89.686	0.040	0.040	0.000	0.000	0.000	0.000
427	A	452	ASN	0	-0.062	-0.042	92.535	0.053	0.053	0.000	0.000	0.000	0.000
428	A	453	GLY	0	0.040	0.011	96.314	-0.008	-0.008	0.000	0.000	0.000	0.000
429	A	454	TYR	0	-0.016	0.016	95.045	0.014	0.014	0.000	0.000	0.000	0.000
430	A	455	GLN	0	-0.015	-0.015	97.861	0.030	0.030	0.000	0.000	0.000	0.000
431	A	456	ASN	0	-0.039	-0.044	97.977	-0.033	-0.033	0.000	0.000	0.000	0.000
432	A	457	ASN	0	0.015	0.012	95.687	-0.011	-0.011	0.000	0.000	0.000	0.000
433	A	458	ILE	0	0.031	0.031	92.637	-0.041	-0.041	0.000	0.000	0.000	0.000
434	A	459	PRO	0	0.023	0.016	90.700	0.018	0.018	0.000	0.000	0.000	0.000
435	A	460	PHE	0	-0.011	-0.016	86.122	0.006	0.006	0.000	0.000	0.000	0.000
436	A	461	THR	0	-0.033	-0.015	91.817	0.018	0.018	0.000	0.000	0.000	0.000
437	A	462	GLY	0	0.014	0.020	94.596	0.041	0.041	0.000	0.000	0.000	0.000
438	A	463	THR	0	-0.069	-0.032	93.842	-0.018	-0.018	0.000	0.000	0.000	0.000
439	A	464	ALA	0	0.011	0.001	89.892	0.004	0.004	0.000	0.000	0.000	0.000
440	A	465	THR	0	-0.067	-0.037	91.326	0.019	0.019	0.000	0.000	0.000	0.000
441	A	466	GLY	0	0.022	0.007	88.296	-0.002	-0.002	0.000	0.000	0.000	0.000
442	A	467	PRO	0	0.002	-0.005	82.762	0.003	0.003	0.000	0.000	0.000	0.000
443	A	468	VAL	0	-0.025	0.018	80.933	0.024	0.024	0.000	0.000	0.000	0.000
444	A	469	LYS	1	0.960	0.966	77.758	4.084	4.084	0.000	0.000	0.000	0.000
445	A	470	GLY	0	0.035	0.020	77.532	-0.007	-0.007	0.000	0.000	0.000	0.000
446	A	471	THR	0	-0.104	-0.053	71.671	0.014	0.014	0.000	0.000	0.000	0.000
447	A	472	TRP	0	-0.039	-0.042	67.776	-0.038	-0.038	0.000	0.000	0.000	0.000
448	A	473	GLU	-1	-0.910	-0.952	72.767	-4.435	-4.435	0.000	0.000	0.000	0.000
449	A	474	ASN	0	-0.018	-0.023	75.679	0.013	0.013	0.000	0.000	0.000	0.000
450	A	475	GLY	0	0.019	0.010	79.347	-0.004	-0.004	0.000	0.000	0.000	0.000
451	A	476	ILE	0	-0.025	0.004	74.241	0.019	0.019	0.000	0.000	0.000	0.000
452	A	477	VAL	0	-0.020	-0.002	75.577	-0.014	-0.014	0.000	0.000	0.000	0.000
453	A	478	ASP	-1	-0.774	-0.880	69.754	-4.612	-4.612	0.000	0.000	0.000	0.000
454	A	479	TYR	0	-0.045	-0.049	70.971	0.073	0.073	0.000	0.000	0.000	0.000
455	A	480	ARG	1	0.765	0.843	65.060	4.900	4.900	0.000	0.000	0.000	0.000
456	A	481	GLN	0	0.013	0.008	70.548	0.062	0.062	0.000	0.000	0.000	0.000
457	A	482	ILE	0	0.003	0.005	74.155	0.061	0.061	0.000	0.000	0.000	0.000
458	A	483	ALA	0	-0.008	-0.027	73.515	0.046	0.046	0.000	0.000	0.000	0.000
459	A	484	GLY	0	-0.038	-0.008	73.931	0.013	0.013	0.000	0.000	0.000	0.000
460	A	485	GLN	0	-0.068	-0.038	74.607	0.064	0.064	0.000	0.000	0.000	0.000
461	A	486	PHE	0	-0.041	-0.020	78.071	0.054	0.054	0.000	0.000	0.000	0.000
462	A	487	MET	0	0.005	0.021	77.227	0.037	0.037	0.000	0.000	0.000	0.000
463	A	488	SER	0	-0.027	-0.011	80.753	0.010	0.010	0.000	0.000	0.000	0.000
464	A	489	GLY	0	0.015	-0.004	82.775	0.015	0.015	0.000	0.000	0.000	0.000
465	A	490	GLU	-1	-0.814	-0.885	85.903	-3.555	-3.555	0.000	0.000	0.000	0.000
466	A	491	TRP	0	-0.053	-0.013	83.158	0.034	0.034	0.000	0.000	0.000	0.000
467	A	492	GLN	0	0.013	0.013	86.185	0.013	0.013	0.000	0.000	0.000	0.000
468	A	493	TYR	0	0.007	-0.015	80.702	-0.008	-0.008	0.000	0.000	0.000	0.000
469	A	494	THR	0	-0.081	-0.051	85.404	0.067	0.067	0.000	0.000	0.000	0.000
470	A	495	TYR	0	-0.042	-0.046	80.559	-0.043	-0.043	0.000	0.000	0.000	0.000
471	A	496	ASP	-1	-0.767	-0.877	85.348	-3.618	-3.618	0.000	0.000	0.000	0.000
472	A	497	ALA	0	0.000	-0.019	85.774	-0.043	-0.043	0.000	0.000	0.000	0.000
473	A	498	THR	0	-0.039	0.000	86.972	0.018	0.018	0.000	0.000	0.000	0.000
474	A	499	ALA	0	-0.001	-0.006	85.707	-0.020	-0.020	0.000	0.000	0.000	0.000
475	A	500	GLU	-1	-0.872	-0.919	81.712	-3.970	-3.970	0.000	0.000	0.000	0.000
476	A	501	ALA	0	0.013	-0.003	81.533	-0.061	-0.061	0.000	0.000	0.000	0.000
477	A	502	PRO	0	-0.029	0.011	79.143	0.068	0.068	0.000	0.000	0.000	0.000
478	A	503	TYR	0	-0.002	-0.027	82.402	-0.002	-0.002	0.000	0.000	0.000	0.000
479	A	504	VAL	0	0.000	0.006	81.834	0.014	0.014	0.000	0.000	0.000	0.000
480	A	505	PHE	0	-0.012	-0.019	84.650	0.001	0.001	0.000	0.000	0.000	0.000
481	A	506	LYS	1	0.952	0.993	85.874	3.734	3.734	0.000	0.000	0.000	0.000
482	A	507	PRO	0	-0.003	-0.009	89.017	0.013	0.013	0.000	0.000	0.000	0.000
483	A	508	SER	0	-0.089	-0.070	90.932	0.020	0.020	0.000	0.000	0.000	0.000
484	A	509	THR	0	-0.055	-0.063	87.964	0.031	0.031	0.000	0.000	0.000	0.000
485	A	510	GLY	0	0.046	0.032	91.018	0.003	0.003	0.000	0.000	0.000	0.000
486	A	511	ASP	-1	-0.839	-0.862	85.506	-3.777	-3.777	0.000	0.000	0.000	0.000
487	A	512	LEU	0	-0.049	-0.017	86.610	0.013	0.013	0.000	0.000	0.000	0.000
488	A	513	ILE	0	0.001	0.001	79.798	-0.032	-0.032	0.000	0.000	0.000	0.000
489	A	514	THR	0	-0.010	0.016	82.114	0.005	0.005	0.000	0.000	0.000	0.000
490	A	515	PHE	0	0.025	-0.016	77.151	-0.041	-0.041	0.000	0.000	0.000	0.000
491	A	516	ASP	-1	-0.703	-0.799	74.688	-4.241	-4.241	0.000	0.000	0.000	0.000
492	A	517	ASP	-1	-0.761	-0.885	75.266	-4.140	-4.140	0.000	0.000	0.000	0.000
493	A	518	ALA	0	0.040	0.008	73.413	-0.015	-0.015	0.000	0.000	0.000	0.000
494	A	519	ARG	1	0.903	0.988	74.529	3.881	3.881	0.000	0.000	0.000	0.000
495	A	520	SER	0	0.031	-0.005	77.605	0.005	0.005	0.000	0.000	0.000	0.000
496	A	521	VAL	0	-0.007	-0.001	71.430	-0.010	-0.010	0.000	0.000	0.000	0.000
497	A	522	GLN	0	0.011	0.003	74.331	0.008	0.008	0.000	0.000	0.000	0.000
498	A	523	ALA	0	-0.021	-0.008	75.373	-0.006	-0.006	0.000	0.000	0.000	0.000
499	A	524	LYS	1	0.786	0.870	75.080	4.264	4.264	0.000	0.000	0.000	0.000
500	A	525	GLY	0	0.041	0.028	73.003	-0.019	-0.019	0.000	0.000	0.000	0.000
501	A	526	LYS	1	0.862	0.910	73.658	4.036	4.036	0.000	0.000	0.000	0.000
502	A	527	TYR	0	0.014	0.004	76.383	0.034	0.034	0.000	0.000	0.000	0.000
503	A	528	VAL	0	0.008	0.001	71.225	0.014	0.014	0.000	0.000	0.000	0.000
504	A	529	LEU	0	-0.032	-0.002	70.767	-0.025	-0.025	0.000	0.000	0.000	0.000
505	A	530	ASP	-1	-0.878	-0.930	74.446	-4.060	-4.060	0.000	0.000	0.000	0.000
506	A	531	LYS	1	0.869	0.933	77.387	4.009	4.009	0.000	0.000	0.000	0.000
507	A	532	GLN	0	-0.052	-0.028	73.750	-0.055	-0.055	0.000	0.000	0.000	0.000
508	A	533	LEU	0	-0.023	0.007	73.027	-0.035	-0.035	0.000	0.000	0.000	0.000
509	A	534	GLY	0	0.053	0.034	69.150	-0.038	-0.038	0.000	0.000	0.000	0.000
510	A	535	GLY	0	-0.007	-0.011	67.771	-0.082	-0.082	0.000	0.000	0.000	0.000
511	A	536	LEU	0	-0.035	-0.003	67.964	0.085	0.085	0.000	0.000	0.000	0.000
512	A	537	PHE	0	-0.001	-0.002	66.450	-0.112	-0.112	0.000	0.000	0.000	0.000
513	A	538	SER	0	0.039	0.027	66.239	0.056	0.056	0.000	0.000	0.000	0.000
514	A	539	TRP	0	0.054	0.038	66.526	-0.114	-0.114	0.000	0.000	0.000	0.000
515	A	540	GLU	-1	-0.740	-0.834	65.949	-4.719	-4.719	0.000	0.000	0.000	0.000
516	A	541	ILE	0	0.005	-0.011	60.906	0.026	0.026	0.000	0.000	0.000	0.000
517	A	542	ASP	0	-0.078	-0.083	63.225	0.007	0.007	0.000	0.000	0.000	0.000
518	A	543	ALA	0	0.030	0.032	64.431	0.024	0.024	0.000	0.000	0.000	0.000
519	A	544	ASP	-1	-0.714	-0.874	66.251	-4.681	-4.681	0.000	0.000	0.000	0.000
520	A	545	ASN	0	-0.006	-0.007	66.436	-0.071	-0.071	0.000	0.000	0.000	0.000
521	A	546	GLY	0	0.022	0.005	65.522	-0.059	-0.059	0.000	0.000	0.000	0.000
522	A	547	ASP	-1	-0.847	-0.913	66.246	-4.531	-4.531	0.000	0.000	0.000	0.000
523	A	548	ILE	0	-0.029	-0.003	69.128	0.028	0.028	0.000	0.000	0.000	0.000
524	A	549	LEU	0	0.074	0.023	61.963	0.015	0.015	0.000	0.000	0.000	0.000
525	A	550	ASN	0	-0.021	-0.031	65.433	-0.096	-0.096	0.000	0.000	0.000	0.000
526	A	551	SER	0	-0.031	-0.023	67.088	-0.004	-0.004	0.000	0.000	0.000	0.000
527	A	552	MET	0	-0.034	0.021	67.045	0.021	0.021	0.000	0.000	0.000	0.000
528	A	553	ASN	0	-0.016	0.001	63.154	-0.065	-0.065	0.000	0.000	0.000	0.000
529	A	554	ALA	0	0.000	-0.003	66.399	0.014	0.014	0.000	0.000	0.000	0.000
530	A	555	SER	0	-0.091	-0.054	68.923	0.041	0.041	0.000	0.000	0.000	0.000
531	A	556	LEU	0	0.002	0.004	67.597	0.057	0.057	0.000	0.000	0.000	0.000
532	A	557	GLY	0	-0.006	-0.001	68.600	-0.020	-0.020	0.000	0.000	0.000	0.000
533	A	558	ASN	0	-0.015	0.009	62.965	-0.035	-0.035	0.000	0.000	0.000	0.000
534	A	559	SER	0	-0.009	-0.004	62.247	0.048	0.048	0.000	0.000	0.000	0.000
535	A	560	ALA	0	-0.002	0.001	62.286	-0.067	-0.067	0.000	0.000	0.000	0.000
536	A	561	GLY	0	-0.048	-0.026	59.596	-0.028	-0.028	0.000	0.000	0.000	0.000
537	A	562	VAL	0	-0.014	-0.015	53.097	0.011	0.011	0.000	0.000	0.000	0.000
538	A	563	GLN	-1	-0.901	-0.947	51.865	-6.010	-6.010	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:24:ALA)