FMO DATABASE

FMODB ID: MZZQZ

Calculation Name: 5WB2-A-Xray547

Preferred Name:

Target Type:

Ligand 3-letter code: CLR | OLC | MES | YCM | PCA | ZN

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 5WB2

Chain ID: A

ChEMBL ID:

UniProt ID: P69333

Base Structure: X-ray

Registration Date: 2025-10-06

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	418
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-7172612.848458
FMO2-HF: Nuclear repulsion	7003371.725956
FMO2-HF: Total energy	-169241.122502
FMO2-MP2: Total energy	-169727.693497

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:17:ASP)

Summations of interaction energy for fragment #1(A:17:ASP)

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.
-20.195	-17.912	0.007	-1.141	-1.148	0.001

Interaction energy analysis for fragmet #1(A:17:ASP)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.112 / q_NPA : -0.070

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	19	ASP	-1	-0.906	-0.943	3.582	-22.730	-20.447	0.007	-1.141	-1.148	0.001
4	A	20	ALA	0	-0.063	-0.032	6.197	2.661	2.661	0.000	0.000	0.000	0.000
5	A	21	THR	0	0.024	0.023	8.218	0.135	0.135	0.000	0.000	0.000	0.000
6	A	22	PRO	0	-0.027	-0.010	10.422	-0.106	-0.106	0.000	0.000	0.000	0.000
7	A	23	CYS	0	0.032	0.017	13.716	0.418	0.418	0.000	0.000	0.000	0.000
8	A	24	VAL	0	0.037	0.016	16.842	-0.004	-0.004	0.000	0.000	0.000	0.000
9	A	25	PHE	0	0.052	0.002	19.340	0.009	0.009	0.000	0.000	0.000	0.000
10	A	26	THR	0	0.013	0.013	22.227	-0.046	-0.046	0.000	0.000	0.000	0.000
11	A	27	ASP	-1	-0.784	-0.891	24.076	0.412	0.412	0.000	0.000	0.000	0.000
12	A	28	VAL	0	0.000	0.007	25.008	-0.034	-0.034	0.000	0.000	0.000	0.000
13	A	29	LEU	0	0.024	0.015	26.362	-0.039	-0.039	0.000	0.000	0.000	0.000
14	A	30	ASN	0	-0.043	-0.020	27.633	-0.048	-0.048	0.000	0.000	0.000	0.000
15	A	31	GLN	0	0.031	0.021	28.207	-0.050	-0.050	0.000	0.000	0.000	0.000
16	A	32	SER	0	0.007	-0.013	30.974	-0.026	-0.026	0.000	0.000	0.000	0.000
17	A	33	LYS	1	0.965	1.009	32.302	-0.254	-0.254	0.000	0.000	0.000	0.000
18	A	34	PRO	0	0.007	0.000	34.894	-0.018	-0.018	0.000	0.000	0.000	0.000
19	A	35	VAL	0	0.017	0.010	37.050	-0.012	-0.012	0.000	0.000	0.000	0.000
20	A	36	THR	0	0.017	-0.002	35.817	-0.018	-0.018	0.000	0.000	0.000	0.000
21	A	37	LEU	0	-0.009	-0.002	38.365	-0.011	-0.011	0.000	0.000	0.000	0.000
22	A	38	PHE	0	-0.005	0.002	40.663	-0.009	-0.009	0.000	0.000	0.000	0.000
23	A	39	LEU	0	0.009	-0.002	40.242	-0.009	-0.009	0.000	0.000	0.000	0.000
24	A	40	TYR	0	-0.018	-0.025	37.898	-0.005	-0.005	0.000	0.000	0.000	0.000
25	A	41	GLY	0	0.046	0.020	43.648	-0.006	-0.006	0.000	0.000	0.000	0.000
26	A	42	VAL	0	-0.047	-0.020	46.361	-0.005	-0.005	0.000	0.000	0.000	0.000
27	A	43	VAL	0	0.020	-0.007	45.178	-0.006	-0.006	0.000	0.000	0.000	0.000
28	A	44	PHE	0	0.006	0.001	47.620	-0.005	-0.005	0.000	0.000	0.000	0.000
29	A	45	LEU	0	-0.006	0.020	49.266	-0.004	-0.004	0.000	0.000	0.000	0.000
30	A	46	PHE	0	-0.005	-0.019	51.206	-0.003	-0.003	0.000	0.000	0.000	0.000
31	A	47	GLY	0	0.078	0.036	51.489	-0.006	-0.006	0.000	0.000	0.000	0.000
32	A	48	SER	0	-0.047	-0.030	52.487	-0.005	-0.005	0.000	0.000	0.000	0.000
33	A	49	ILE	0	0.025	0.011	54.397	-0.004	-0.004	0.000	0.000	0.000	0.000
34	A	50	GLY	0	0.032	0.014	56.263	-0.003	-0.003	0.000	0.000	0.000	0.000
35	A	51	ASN	0	-0.007	-0.037	53.769	-0.008	-0.008	0.000	0.000	0.000	0.000
36	A	52	PHE	0	0.008	0.009	57.468	-0.003	-0.003	0.000	0.000	0.000	0.000
37	A	53	LEU	0	0.031	0.016	59.887	-0.002	-0.002	0.000	0.000	0.000	0.000
38	A	54	VAL	0	-0.032	0.009	59.315	-0.002	-0.002	0.000	0.000	0.000	0.000
39	A	55	ILE	0	0.016	0.003	59.102	-0.001	-0.001	0.000	0.000	0.000	0.000
40	A	56	PHE	0	0.005	0.014	63.102	-0.001	-0.001	0.000	0.000	0.000	0.000
41	A	57	THR	0	0.000	-0.023	65.329	0.001	0.001	0.000	0.000	0.000	0.000
42	A	58	ILE	0	-0.099	-0.040	63.786	-0.002	-0.002	0.000	0.000	0.000	0.000
43	A	59	THR	0	-0.032	-0.029	66.150	-0.003	-0.003	0.000	0.000	0.000	0.000
44	A	60	TRP	0	0.008	0.021	68.869	0.001	0.001	0.000	0.000	0.000	0.000
45	A	61	ARG	1	0.933	0.972	70.658	0.009	0.009	0.000	0.000	0.000	0.000
46	A	62	ARG	1	0.840	0.912	69.775	0.031	0.031	0.000	0.000	0.000	0.000
47	A	63	ARG	1	0.915	0.964	72.063	0.038	0.038	0.000	0.000	0.000	0.000
48	A	64	ILE	0	0.042	0.020	67.738	-0.001	-0.001	0.000	0.000	0.000	0.000
49	A	65	GLN	0	-0.035	-0.024	70.601	0.001	0.001	0.000	0.000	0.000	0.000
50	A	66	CYS	0	-0.071	-0.022	68.355	-0.002	-0.002	0.000	0.000	0.000	0.000
51	A	67	SER	0	-0.006	-0.038	65.582	0.003	0.003	0.000	0.000	0.000	0.000
52	A	68	GLY	0	0.088	0.031	63.790	-0.001	-0.001	0.000	0.000	0.000	0.000
53	A	69	ASP	-1	-0.738	-0.889	63.549	-0.042	-0.042	0.000	0.000	0.000	0.000
54	A	70	VAL	0	0.002	0.001	63.036	0.003	0.003	0.000	0.000	0.000	0.000
55	A	71	TYR	0	-0.037	-0.036	59.910	0.001	0.001	0.000	0.000	0.000	0.000
56	A	72	PHE	0	0.006	0.000	59.205	-0.001	-0.001	0.000	0.000	0.000	0.000
57	A	73	ILE	0	0.014	0.011	59.558	0.002	0.002	0.000	0.000	0.000	0.000
58	A	74	ASN	0	-0.023	-0.024	57.905	0.001	0.001	0.000	0.000	0.000	0.000
59	A	75	LEU	0	-0.008	0.015	53.183	-0.001	-0.001	0.000	0.000	0.000	0.000
60	A	76	ALA	0	0.032	0.017	54.727	0.001	0.001	0.000	0.000	0.000	0.000
61	A	77	ALA	0	-0.010	-0.009	55.785	0.004	0.004	0.000	0.000	0.000	0.000
62	A	78	ALA	0	-0.036	-0.009	51.687	0.002	0.002	0.000	0.000	0.000	0.000
63	A	79	ASP	-1	-0.750	-0.861	50.918	-0.059	-0.059	0.000	0.000	0.000	0.000
64	A	80	LEU	0	-0.030	-0.020	51.117	0.006	0.006	0.000	0.000	0.000	0.000
65	A	81	LEU	0	-0.016	0.008	49.564	0.006	0.006	0.000	0.000	0.000	0.000
66	A	82	PHE	0	0.023	0.006	43.354	0.003	0.003	0.000	0.000	0.000	0.000
67	A	83	VAL	0	0.011	0.016	47.080	0.007	0.007	0.000	0.000	0.000	0.000
68	A	84	CYS	0	-0.058	-0.036	48.319	0.012	0.012	0.000	0.000	0.000	0.000
69	A	85	THR	0	-0.049	-0.037	44.437	0.006	0.006	0.000	0.000	0.000	0.000
70	A	86	LEU	0	0.019	0.019	43.165	0.008	0.008	0.000	0.000	0.000	0.000
71	A	87	PRO	0	0.005	-0.004	43.736	0.011	0.011	0.000	0.000	0.000	0.000
72	A	88	LEU	0	-0.026	-0.006	43.601	0.013	0.013	0.000	0.000	0.000	0.000
73	A	89	TRP	0	0.039	0.005	37.582	0.014	0.014	0.000	0.000	0.000	0.000
74	A	90	MET	0	-0.024	-0.006	39.327	0.014	0.014	0.000	0.000	0.000	0.000
75	A	91	GLN	0	0.007	0.007	40.180	0.028	0.028	0.000	0.000	0.000	0.000
76	A	92	TYR	0	0.049	0.037	33.125	0.021	0.021	0.000	0.000	0.000	0.000
77	A	93	LEU	0	-0.027	-0.012	34.604	0.016	0.016	0.000	0.000	0.000	0.000
78	A	94	LEU	0	-0.079	-0.029	35.699	0.026	0.026	0.000	0.000	0.000	0.000
79	A	95	ASP	-1	-0.796	-0.902	35.712	0.219	0.219	0.000	0.000	0.000	0.000
80	A	96	HIS	1	0.842	0.921	30.348	-0.153	-0.153	0.000	0.000	0.000	0.000
81	A	97	ASN	0	-0.071	-0.045	34.301	-0.024	-0.024	0.000	0.000	0.000	0.000
82	A	98	SER	0	-0.053	-0.025	36.375	-0.021	-0.021	0.000	0.000	0.000	0.000
83	A	99	LEU	0	0.008	0.027	37.502	-0.011	-0.011	0.000	0.000	0.000	0.000
84	A	100	ALA	0	0.038	0.015	37.505	0.002	0.002	0.000	0.000	0.000	0.000
85	A	101	SER	0	0.045	-0.004	36.726	-0.005	-0.005	0.000	0.000	0.000	0.000
86	A	102	VAL	0	0.039	0.026	38.083	-0.012	-0.012	0.000	0.000	0.000	0.000
87	A	103	PRO	0	-0.011	-0.012	41.239	-0.008	-0.008	0.000	0.000	0.000	0.000
88	A	104	CYS	0	-0.016	0.004	30.792	-0.029	-0.029	0.000	0.000	0.000	0.000
89	A	105	THR	0	0.047	0.027	38.538	-0.001	-0.001	0.000	0.000	0.000	0.000
90	A	106	LEU	0	0.006	0.007	40.500	-0.009	-0.009	0.000	0.000	0.000	0.000
91	A	107	LEU	0	0.010	0.013	41.231	-0.003	-0.003	0.000	0.000	0.000	0.000
92	A	108	THR	0	-0.013	-0.027	38.205	-0.003	-0.003	0.000	0.000	0.000	0.000
93	A	109	ALA	0	0.000	0.002	41.203	-0.010	-0.010	0.000	0.000	0.000	0.000
94	A	110	CYS	0	-0.070	-0.038	44.175	-0.002	-0.002	0.000	0.000	0.000	0.000
95	A	111	PHE	0	0.012	0.010	38.933	0.001	0.001	0.000	0.000	0.000	0.000
96	A	112	TYR	0	0.044	0.009	36.801	-0.009	-0.009	0.000	0.000	0.000	0.000
97	A	113	VAL	0	0.000	0.003	43.690	-0.006	-0.006	0.000	0.000	0.000	0.000
98	A	114	ALA	0	0.012	0.014	47.352	-0.001	-0.001	0.000	0.000	0.000	0.000
99	A	115	MET	0	-0.019	0.001	41.457	0.000	0.000	0.000	0.000	0.000	0.000
100	A	116	PHE	0	0.022	-0.003	41.978	-0.003	-0.003	0.000	0.000	0.000	0.000
101	A	117	ALA	0	0.036	0.021	47.388	-0.002	-0.002	0.000	0.000	0.000	0.000
102	A	118	SER	0	-0.030	-0.034	49.233	-0.001	-0.001	0.000	0.000	0.000	0.000
103	A	119	LEU	0	-0.012	-0.001	45.046	0.001	0.001	0.000	0.000	0.000	0.000
104	A	120	CYS	0	-0.032	-0.003	49.674	-0.006	-0.006	0.000	0.000	0.000	0.000
105	A	121	PHE	0	-0.006	-0.005	52.162	0.001	0.001	0.000	0.000	0.000	0.000
106	A	122	ILE	0	-0.034	-0.016	50.604	0.003	0.003	0.000	0.000	0.000	0.000
107	A	123	THR	0	-0.023	-0.020	51.706	-0.003	-0.003	0.000	0.000	0.000	0.000
108	A	124	GLU	-1	-0.784	-0.867	54.214	-0.100	-0.100	0.000	0.000	0.000	0.000
109	A	125	ILE	0	-0.036	-0.021	57.406	0.004	0.004	0.000	0.000	0.000	0.000
110	A	126	ALA	0	-0.041	-0.018	56.591	0.004	0.004	0.000	0.000	0.000	0.000
111	A	127	LEU	0	0.057	0.020	56.338	0.001	0.001	0.000	0.000	0.000	0.000
112	A	128	ASP	-1	-0.824	-0.879	59.802	-0.075	-0.075	0.000	0.000	0.000	0.000
113	A	129	ARG	1	0.874	0.920	59.583	0.078	0.078	0.000	0.000	0.000	0.000
114	A	130	TYR	0	0.015	0.003	61.207	0.001	0.001	0.000	0.000	0.000	0.000
115	A	131	TYR	-1	-0.899	-0.959	60.944	-0.113	-0.113	0.000	0.000	0.000	0.000
116	A	132	ALA	0	-0.038	-0.011	65.341	0.003	0.003	0.000	0.000	0.000	0.000
117	A	133	ILE	0	-0.082	-0.036	66.201	0.004	0.004	0.000	0.000	0.000	0.000
118	A	134	VAL	0	-0.069	-0.044	64.610	0.002	0.002	0.000	0.000	0.000	0.000
119	A	135	TYR	-1	-0.869	-0.938	63.661	-0.114	-0.114	0.000	0.000	0.000	0.000
120	A	136	MET	0	-0.052	-0.013	69.058	0.003	0.003	0.000	0.000	0.000	0.000
121	A	137	ARG	0	-0.061	-0.022	65.532	0.003	0.003	0.000	0.000	0.000	0.000
122	A	138	TYR	0	-0.009	-0.015	68.155	-0.001	-0.001	0.000	0.000	0.000	0.000
123	A	139	ARG	1	0.981	0.998	65.205	0.088	0.088	0.000	0.000	0.000	0.000
124	A	140	PRO	0	-0.060	-0.023	68.863	0.004	0.004	0.000	0.000	0.000	0.000
125	A	141	VAL	0	0.030	0.005	68.933	-0.003	-0.003	0.000	0.000	0.000	0.000
126	A	142	LYS	1	0.910	0.931	68.130	0.052	0.052	0.000	0.000	0.000	0.000
127	A	143	GLN	0	0.035	0.022	67.029	-0.003	-0.003	0.000	0.000	0.000	0.000
128	A	144	ALA	0	0.081	0.058	64.223	-0.003	-0.003	0.000	0.000	0.000	0.000
129	A	145	CYS	0	-0.058	-0.014	63.203	0.000	0.000	0.000	0.000	0.000	0.000
130	A	146	LEU	0	0.007	0.007	63.087	-0.001	-0.001	0.000	0.000	0.000	0.000
131	A	147	PHE	0	0.016	-0.006	60.849	-0.004	-0.004	0.000	0.000	0.000	0.000
132	A	148	SER	0	0.009	-0.007	59.028	-0.004	-0.004	0.000	0.000	0.000	0.000
133	A	149	ILE	0	-0.018	-0.002	58.044	-0.002	-0.002	0.000	0.000	0.000	0.000
134	A	150	PHE	0	-0.013	0.000	55.310	-0.003	-0.003	0.000	0.000	0.000	0.000
135	A	151	TRP	0	0.003	-0.023	52.506	-0.008	-0.008	0.000	0.000	0.000	0.000
136	A	152	TRP	0	-0.015	-0.012	52.125	-0.006	-0.006	0.000	0.000	0.000	0.000
137	A	153	ILE	0	-0.018	-0.006	52.763	-0.003	-0.003	0.000	0.000	0.000	0.000
138	A	154	PHE	0	-0.006	-0.009	49.359	-0.007	-0.007	0.000	0.000	0.000	0.000
139	A	155	ALA	0	0.027	0.008	49.103	-0.009	-0.009	0.000	0.000	0.000	0.000
140	A	156	VAL	0	-0.012	-0.008	47.925	-0.003	-0.003	0.000	0.000	0.000	0.000
141	A	157	ILE	0	-0.044	-0.029	47.309	-0.007	-0.007	0.000	0.000	0.000	0.000
142	A	158	ILE	0	0.003	0.012	44.585	-0.011	-0.011	0.000	0.000	0.000	0.000
143	A	159	ALA	0	0.020	0.011	43.550	-0.011	-0.011	0.000	0.000	0.000	0.000
144	A	160	ILE	0	0.001	0.007	42.305	-0.004	-0.004	0.000	0.000	0.000	0.000
145	A	161	PRO	0	0.010	0.004	39.033	0.001	0.001	0.000	0.000	0.000	0.000
146	A	162	HIS	1	0.804	0.896	37.810	0.208	0.208	0.000	0.000	0.000	0.000
147	A	163	PHE	0	0.029	0.012	38.017	0.007	0.007	0.000	0.000	0.000	0.000
148	A	164	MET	0	-0.041	-0.020	38.942	0.013	0.013	0.000	0.000	0.000	0.000
149	A	165	VAL	0	0.016	0.025	34.256	0.001	0.001	0.000	0.000	0.000	0.000
150	A	166	VAL	0	-0.028	0.003	34.165	-0.009	-0.009	0.000	0.000	0.000	0.000
151	A	167	THR	0	0.005	0.009	32.905	0.022	0.022	0.000	0.000	0.000	0.000
152	A	168	LYS	1	0.814	0.902	33.005	-0.068	-0.068	0.000	0.000	0.000	0.000
153	A	169	LYS	1	0.908	0.950	24.242	0.237	0.237	0.000	0.000	0.000	0.000
154	A	170	ASP	-1	-0.854	-0.936	24.763	-0.016	-0.016	0.000	0.000	0.000	0.000
155	A	171	ASN	0	-0.055	-0.035	27.598	0.013	0.013	0.000	0.000	0.000	0.000
156	A	172	GLN	0	-0.043	-0.021	27.659	0.050	0.050	0.000	0.000	0.000	0.000
157	A	174	MET	0	-0.004	-0.006	26.068	0.021	0.021	0.000	0.000	0.000	0.000
158	A	175	THR	0	0.035	0.013	30.433	0.014	0.014	0.000	0.000	0.000	0.000
159	A	176	ASP	-1	-0.878	-0.932	29.586	-0.238	-0.238	0.000	0.000	0.000	0.000
160	A	177	TYR	0	-0.011	-0.037	26.170	-0.011	-0.011	0.000	0.000	0.000	0.000
161	A	178	ASP	-1	-0.840	-0.889	25.009	-0.407	-0.407	0.000	0.000	0.000	0.000
162	A	179	TYR	0	-0.066	-0.023	27.156	-0.023	-0.023	0.000	0.000	0.000	0.000
163	A	180	LEU	0	-0.048	-0.019	29.226	0.014	0.014	0.000	0.000	0.000	0.000
164	A	181	GLU	-1	-0.904	-0.944	28.280	-0.565	-0.565	0.000	0.000	0.000	0.000
165	A	182	VAL	0	0.017	-0.012	23.166	0.022	0.022	0.000	0.000	0.000	0.000
166	A	183	SER	0	0.021	0.003	26.256	-0.018	-0.018	0.000	0.000	0.000	0.000
167	A	184	TYR	0	-0.015	-0.001	29.264	0.026	0.026	0.000	0.000	0.000	0.000
168	A	185	PRO	0	0.016	0.001	26.857	0.035	0.035	0.000	0.000	0.000	0.000
169	A	186	ILE	0	0.010	0.012	25.972	0.023	0.023	0.000	0.000	0.000	0.000
170	A	187	ILE	0	0.001	-0.006	30.180	0.028	0.028	0.000	0.000	0.000	0.000
171	A	188	LEU	0	-0.014	-0.002	33.192	0.028	0.028	0.000	0.000	0.000	0.000
172	A	189	ASN	0	0.005	0.002	29.835	0.056	0.056	0.000	0.000	0.000	0.000
173	A	190	VAL	0	0.002	0.002	33.340	0.026	0.026	0.000	0.000	0.000	0.000
174	A	191	GLU	-1	-0.844	-0.918	35.808	-0.227	-0.227	0.000	0.000	0.000	0.000
175	A	192	LEU	0	0.027	0.017	36.318	0.024	0.024	0.000	0.000	0.000	0.000
176	A	193	MET	0	-0.028	-0.010	35.341	0.012	0.012	0.000	0.000	0.000	0.000
177	A	194	LEU	0	-0.029	-0.023	38.982	0.019	0.019	0.000	0.000	0.000	0.000
178	A	195	GLY	0	0.010	0.005	41.660	0.014	0.014	0.000	0.000	0.000	0.000
179	A	196	ALA	0	-0.014	-0.012	41.833	0.015	0.015	0.000	0.000	0.000	0.000
180	A	197	PHE	0	-0.002	-0.005	41.942	0.015	0.015	0.000	0.000	0.000	0.000
181	A	198	VAL	0	0.011	0.004	41.768	0.009	0.009	0.000	0.000	0.000	0.000
182	A	199	ILE	0	0.025	0.030	44.659	0.009	0.009	0.000	0.000	0.000	0.000
183	A	200	PRO	0	0.035	0.019	46.255	0.009	0.009	0.000	0.000	0.000	0.000
184	A	201	LEU	0	0.020	0.019	46.097	0.009	0.009	0.000	0.000	0.000	0.000
185	A	202	SER	0	-0.017	-0.016	47.811	0.006	0.006	0.000	0.000	0.000	0.000
186	A	203	VAL	0	0.007	0.010	50.329	0.006	0.006	0.000	0.000	0.000	0.000
187	A	204	ILE	0	0.013	0.008	51.211	0.008	0.008	0.000	0.000	0.000	0.000
188	A	205	SER	0	-0.028	-0.028	51.301	0.009	0.009	0.000	0.000	0.000	0.000
189	A	206	TYR	0	-0.006	0.006	53.994	0.007	0.007	0.000	0.000	0.000	0.000
190	A	207	CYS	0	-0.027	-0.004	56.060	0.006	0.006	0.000	0.000	0.000	0.000
191	A	208	TYR	0	0.083	0.027	55.881	0.008	0.008	0.000	0.000	0.000	0.000
192	A	209	TYR	0	-0.003	0.015	57.117	0.008	0.008	0.000	0.000	0.000	0.000
193	A	210	ARG	1	0.896	0.950	59.098	0.122	0.122	0.000	0.000	0.000	0.000
194	A	211	ILE	0	0.029	0.023	61.391	0.004	0.004	0.000	0.000	0.000	0.000
195	A	212	SER	0	-0.018	-0.029	60.968	0.006	0.006	0.000	0.000	0.000	0.000
196	A	213	ARG	1	0.896	0.953	62.329	0.097	0.097	0.000	0.000	0.000	0.000
197	A	214	ILE	0	0.024	0.027	64.501	0.003	0.003	0.000	0.000	0.000	0.000
198	A	215	VAL	0	0.010	-0.002	66.475	0.004	0.004	0.000	0.000	0.000	0.000
199	A	216	ALA	0	0.003	0.012	66.096	0.004	0.004	0.000	0.000	0.000	0.000
200	A	217	VAL	0	-0.012	-0.005	68.182	0.004	0.004	0.000	0.000	0.000	0.000
201	A	218	SER	0	-0.037	-0.013	71.047	0.003	0.003	0.000	0.000	0.000	0.000
202	A	219	GLN	0	-0.016	-0.021	73.066	0.004	0.004	0.000	0.000	0.000	0.000
203	A	220	SER	0	-0.016	-0.038	72.112	0.004	0.004	0.000	0.000	0.000	0.000
204	A	221	ARG	1	0.868	0.925	73.736	0.034	0.034	0.000	0.000	0.000	0.000
205	A	222	HIS	1	0.831	0.898	70.375	0.040	0.040	0.000	0.000	0.000	0.000
206	A	223	LYS	1	0.888	0.954	68.895	0.058	0.058	0.000	0.000	0.000	0.000
207	A	224	GLY	0	0.011	0.003	66.986	-0.003	-0.003	0.000	0.000	0.000	0.000
208	A	225	ARG	1	0.750	0.858	65.544	0.036	0.036	0.000	0.000	0.000	0.000
209	A	226	ILE	0	0.048	0.024	64.363	-0.001	-0.001	0.000	0.000	0.000	0.000
210	A	227	VAL	0	0.035	0.017	61.784	-0.003	-0.003	0.000	0.000	0.000	0.000
211	A	228	ARG	1	0.942	0.971	60.637	0.043	0.043	0.000	0.000	0.000	0.000
212	A	229	VAL	0	0.009	0.015	59.542	0.000	0.000	0.000	0.000	0.000	0.000
213	A	230	LEU	0	0.002	0.003	58.785	-0.002	-0.002	0.000	0.000	0.000	0.000
214	A	231	ILE	0	-0.003	-0.002	55.613	-0.004	-0.004	0.000	0.000	0.000	0.000
215	A	232	ALA	0	-0.004	-0.001	54.879	-0.003	-0.003	0.000	0.000	0.000	0.000
216	A	233	VAL	0	0.020	0.008	54.126	-0.001	-0.001	0.000	0.000	0.000	0.000
217	A	234	VAL	0	0.002	0.007	51.451	-0.003	-0.003	0.000	0.000	0.000	0.000
218	A	235	LEU	0	-0.014	-0.014	50.422	-0.005	-0.005	0.000	0.000	0.000	0.000
219	A	236	VAL	0	0.007	0.001	49.297	-0.001	-0.001	0.000	0.000	0.000	0.000
220	A	237	PHE	0	0.006	0.011	46.505	0.002	0.002	0.000	0.000	0.000	0.000
221	A	238	ILE	0	0.004	-0.009	45.126	-0.006	-0.006	0.000	0.000	0.000	0.000
222	A	239	ILE	0	-0.032	-0.025	44.608	-0.006	-0.006	0.000	0.000	0.000	0.000
223	A	240	PHE	0	-0.028	-0.004	44.122	0.006	0.006	0.000	0.000	0.000	0.000
224	A	241	TRP	0	0.042	0.016	41.625	-0.006	-0.006	0.000	0.000	0.000	0.000
225	A	242	LEU	0	-0.016	0.001	40.260	-0.013	-0.013	0.000	0.000	0.000	0.000
226	A	243	PRO	0	-0.007	-0.012	38.227	-0.019	-0.019	0.000	0.000	0.000	0.000
227	A	244	TYR	0	0.049	0.047	34.920	-0.013	-0.013	0.000	0.000	0.000	0.000
228	A	245	HIS	0	0.045	0.013	35.574	-0.035	-0.035	0.000	0.000	0.000	0.000
229	A	246	LEU	0	-0.006	-0.008	35.495	-0.028	-0.028	0.000	0.000	0.000	0.000
230	A	247	THR	0	-0.029	-0.031	31.145	-0.023	-0.023	0.000	0.000	0.000	0.000
231	A	248	LEU	0	0.029	0.014	31.113	-0.033	-0.033	0.000	0.000	0.000	0.000
232	A	249	PHE	0	-0.007	0.016	31.513	-0.046	-0.046	0.000	0.000	0.000	0.000
233	A	250	VAL	0	0.001	-0.002	28.471	-0.045	-0.045	0.000	0.000	0.000	0.000
234	A	251	ASP	-1	-0.902	-0.952	26.492	-0.483	-0.483	0.000	0.000	0.000	0.000
235	A	252	THR	0	0.017	-0.013	26.633	-0.065	-0.065	0.000	0.000	0.000	0.000
236	A	253	LEU	0	-0.018	-0.011	27.332	-0.063	-0.063	0.000	0.000	0.000	0.000
237	A	254	LYS	1	0.871	0.946	20.701	0.611	0.611	0.000	0.000	0.000	0.000
238	A	255	LEU	0	-0.029	-0.013	22.664	-0.126	-0.126	0.000	0.000	0.000	0.000
239	A	256	LEU	0	-0.040	-0.025	23.474	-0.100	-0.100	0.000	0.000	0.000	0.000
240	A	257	LYS	1	0.870	0.936	19.446	1.157	1.157	0.000	0.000	0.000	0.000
241	A	258	TRP	0	-0.012	0.000	22.749	-0.011	-0.011	0.000	0.000	0.000	0.000
242	A	259	ILE	0	-0.023	-0.002	23.861	0.028	0.028	0.000	0.000	0.000	0.000
243	A	260	SER	0	0.000	0.004	18.617	-0.028	-0.028	0.000	0.000	0.000	0.000
244	A	261	SER	0	-0.019	-0.026	18.857	0.090	0.090	0.000	0.000	0.000	0.000
245	A	262	SER	0	0.058	0.039	16.916	-0.123	-0.123	0.000	0.000	0.000	0.000
246	A	264	GLU	-1	-0.906	-0.957	18.330	0.117	0.117	0.000	0.000	0.000	0.000
247	A	265	PHE	0	0.010	0.016	21.096	0.029	0.029	0.000	0.000	0.000	0.000
248	A	266	GLU	-1	-0.791	-0.889	19.471	-0.646	-0.646	0.000	0.000	0.000	0.000
249	A	267	ARG	1	0.817	0.883	20.287	-0.300	-0.300	0.000	0.000	0.000	0.000
250	A	268	SER	0	-0.043	-0.022	23.940	0.050	0.050	0.000	0.000	0.000	0.000
251	A	269	LEU	0	0.005	0.007	25.777	0.020	0.020	0.000	0.000	0.000	0.000
252	A	270	LYS	1	0.946	0.976	25.368	0.105	0.105	0.000	0.000	0.000	0.000
253	A	271	ARG	1	0.899	0.934	27.450	-0.148	-0.148	0.000	0.000	0.000	0.000
254	A	272	ALA	0	0.013	0.012	30.150	0.008	0.008	0.000	0.000	0.000	0.000
255	A	273	LEU	0	0.033	0.035	28.882	0.006	0.006	0.000	0.000	0.000	0.000
256	A	274	ILE	0	0.029	0.025	29.834	0.011	0.011	0.000	0.000	0.000	0.000
257	A	275	LEU	0	-0.018	-0.008	33.743	0.011	0.011	0.000	0.000	0.000	0.000
258	A	276	THR	0	-0.040	-0.044	34.929	-0.004	-0.004	0.000	0.000	0.000	0.000
259	A	277	GLU	-1	-0.883	-0.926	35.945	-0.062	-0.062	0.000	0.000	0.000	0.000
260	A	278	SER	0	-0.019	-0.024	37.617	0.009	0.009	0.000	0.000	0.000	0.000
261	A	279	LEU	0	-0.027	-0.003	39.905	0.007	0.007	0.000	0.000	0.000	0.000
262	A	280	ALA	0	0.036	0.017	41.004	0.003	0.003	0.000	0.000	0.000	0.000
263	A	281	PHE	0	0.002	-0.003	39.621	0.001	0.001	0.000	0.000	0.000	0.000
264	A	282	CYS	0	-0.002	-0.006	44.069	0.009	0.009	0.000	0.000	0.000	0.000
265	A	283	HIS	0	-0.005	0.014	46.455	0.001	0.001	0.000	0.000	0.000	0.000
266	A	284	CYS	0	0.006	0.007	47.901	0.004	0.004	0.000	0.000	0.000	0.000
267	A	285	CYS	0	-0.031	-0.006	49.735	0.008	0.008	0.000	0.000	0.000	0.000
268	A	286	LEU	0	-0.044	-0.012	50.258	0.004	0.004	0.000	0.000	0.000	0.000
269	A	287	ASN	0	0.010	-0.008	51.440	-0.003	-0.003	0.000	0.000	0.000	0.000
270	A	288	PRO	0	0.023	0.004	54.845	-0.001	-0.001	0.000	0.000	0.000	0.000
271	A	289	LEU	0	-0.024	-0.015	56.081	0.001	0.001	0.000	0.000	0.000	0.000
272	A	290	LEU	0	-0.035	-0.018	53.453	-0.001	-0.001	0.000	0.000	0.000	0.000
273	A	291	TYR	0	-0.065	-0.027	54.239	-0.005	-0.005	0.000	0.000	0.000	0.000
274	A	292	VAL	0	0.021	0.029	60.114	0.000	0.000	0.000	0.000	0.000	0.000
275	A	293	PHE	0	0.023	0.009	60.677	0.001	0.001	0.000	0.000	0.000	0.000
276	A	294	VAL	0	0.003	0.015	61.747	0.004	0.004	0.000	0.000	0.000	0.000
277	A	295	GLY	0	0.003	0.000	63.738	-0.001	-0.001	0.000	0.000	0.000	0.000
278	A	296	THR	0	-0.061	-0.064	67.049	0.003	0.003	0.000	0.000	0.000	0.000
279	A	297	LYS	1	0.832	0.908	70.427	0.040	0.040	0.000	0.000	0.000	0.000
280	A	298	PHE	0	0.037	0.020	66.314	0.002	0.002	0.000	0.000	0.000	0.000
281	A	299	ARG	1	0.883	0.939	64.318	0.024	0.024	0.000	0.000	0.000	0.000
282	A	300	GLN	0	-0.014	-0.005	69.172	0.002	0.002	0.000	0.000	0.000	0.000
283	A	301	GLU	-1	-0.888	-0.942	70.852	-0.013	-0.013	0.000	0.000	0.000	0.000
284	A	302	LEU	0	0.001	-0.005	65.538	0.002	0.002	0.000	0.000	0.000	0.000
285	A	303	HIS	0	0.012	0.010	69.572	0.001	0.001	0.000	0.000	0.000	0.000
286	A	304	CYS	0	-0.094	-0.061	72.121	0.003	0.003	0.000	0.000	0.000	0.000
287	A	305	LEU	0	-0.100	-0.040	70.384	0.001	0.001	0.000	0.000	0.000	0.000
288	A	306	LEU	0	-0.038	-0.028	66.391	0.002	0.002	0.000	0.000	0.000	0.000
289	A	307	ALA	0	-0.095	-0.039	70.600	0.003	0.003	0.000	0.000	0.000	0.000
290	A	308	GLU	-2	-1.890	-1.920	70.866	0.031	0.031	0.000	0.000	0.000	0.000
291	A	997	PRO	1	0.906	0.927	85.311	0.024	0.024	0.000	0.000	0.000	0.000
292	A	998	ARG	1	1.023	1.021	84.259	0.038	0.038	0.000	0.000	0.000	0.000
293	A	999	GLY	0	0.063	0.044	85.041	0.001	0.001	0.000	0.000	0.000	0.000
294	A	1000	SER	0	-0.044	-0.030	80.125	-0.001	-0.001	0.000	0.000	0.000	0.000
295	A	1001	GLN	0	0.014	0.002	76.365	0.002	0.002	0.000	0.000	0.000	0.000
296	A	1002	VAL	0	0.011	0.023	78.653	0.001	0.001	0.000	0.000	0.000	0.000
297	A	1003	GLN	0	0.022	0.026	80.799	0.001	0.001	0.000	0.000	0.000	0.000
298	A	1004	LEU	0	0.005	0.013	81.385	-0.002	-0.002	0.000	0.000	0.000	0.000
299	A	1005	VAL	0	0.040	0.026	85.072	0.002	0.002	0.000	0.000	0.000	0.000
300	A	1006	GLU	-1	-0.769	-0.894	88.572	-0.031	-0.031	0.000	0.000	0.000	0.000
301	A	1007	SER	0	-0.004	-0.008	90.867	0.001	0.001	0.000	0.000	0.000	0.000
302	A	1008	GLY	0	0.042	0.032	93.499	-0.001	-0.001	0.000	0.000	0.000	0.000
303	A	1009	GLY	0	0.003	0.013	96.181	0.001	0.001	0.000	0.000	0.000	0.000
304	A	1010	GLY	0	-0.003	-0.008	97.273	-0.001	-0.001	0.000	0.000	0.000	0.000
305	A	1011	LEU	0	-0.048	-0.019	100.996	0.001	0.001	0.000	0.000	0.000	0.000
306	A	1012	VAL	0	0.007	0.006	101.343	-0.001	-0.001	0.000	0.000	0.000	0.000
307	A	1013	ARG	1	0.899	0.948	104.406	0.020	0.020	0.000	0.000	0.000	0.000
308	A	1014	PRO	0	0.022	-0.010	103.898	-0.001	-0.001	0.000	0.000	0.000	0.000
309	A	1015	GLY	0	-0.002	0.010	102.873	0.000	0.000	0.000	0.000	0.000	0.000
310	A	1016	GLY	0	-0.010	0.007	102.973	-0.001	-0.001	0.000	0.000	0.000	0.000
311	A	1017	SER	0	-0.043	-0.031	98.269	-0.001	-0.001	0.000	0.000	0.000	0.000
312	A	1018	LEU	0	0.016	0.009	97.714	0.001	0.001	0.000	0.000	0.000	0.000
313	A	1019	ARG	1	0.926	0.965	92.662	0.038	0.038	0.000	0.000	0.000	0.000
314	A	1020	LEU	0	0.010	0.031	91.345	0.000	0.000	0.000	0.000	0.000	0.000
315	A	1021	SER	0	-0.046	-0.041	89.781	-0.002	-0.002	0.000	0.000	0.000	0.000
316	A	1022	CYS	0	-0.024	-0.014	84.960	0.001	0.001	0.000	0.000	0.000	0.000
317	A	1023	ALA	0	0.044	0.027	84.611	-0.002	-0.002	0.000	0.000	0.000	0.000
318	A	1024	ALA	0	0.018	0.009	80.679	0.002	0.002	0.000	0.000	0.000	0.000
319	A	1025	SER	0	-0.039	-0.029	82.699	-0.001	-0.001	0.000	0.000	0.000	0.000
320	A	1026	GLY	0	0.013	0.014	80.875	-0.001	-0.001	0.000	0.000	0.000	0.000
321	A	1027	SER	0	-0.004	-0.008	76.619	0.000	0.000	0.000	0.000	0.000	0.000
322	A	1028	ILE	0	-0.030	-0.013	74.252	-0.001	-0.001	0.000	0.000	0.000	0.000
323	A	1029	PHE	0	0.051	0.003	71.196	0.000	0.000	0.000	0.000	0.000	0.000
324	A	1030	THR	0	0.019	-0.022	68.974	-0.002	-0.002	0.000	0.000	0.000	0.000
325	A	1031	ILE	0	-0.037	0.000	71.475	0.002	0.002	0.000	0.000	0.000	0.000
326	A	1032	TYR	0	-0.017	-0.035	71.099	-0.003	-0.003	0.000	0.000	0.000	0.000
327	A	1033	ALA	0	-0.022	0.003	73.180	-0.001	-0.001	0.000	0.000	0.000	0.000
328	A	1034	MET	0	0.010	0.015	76.245	0.001	0.001	0.000	0.000	0.000	0.000
329	A	1035	GLY	0	-0.017	-0.007	79.878	0.000	0.000	0.000	0.000	0.000	0.000
330	A	1036	TRP	0	0.000	0.009	82.637	0.001	0.001	0.000	0.000	0.000	0.000
331	A	1037	TYR	0	0.050	0.006	80.325	0.000	0.000	0.000	0.000	0.000	0.000
332	A	1038	ARG	1	0.753	0.865	86.939	0.019	0.019	0.000	0.000	0.000	0.000
333	A	1039	GLN	0	-0.017	-0.012	89.883	0.000	0.000	0.000	0.000	0.000	0.000
334	A	1040	ALA	0	0.061	0.039	92.143	-0.001	-0.001	0.000	0.000	0.000	0.000
335	A	1041	PRO	0	0.027	-0.005	95.309	0.001	0.001	0.000	0.000	0.000	0.000
336	A	1042	GLY	0	0.011	0.009	96.634	0.001	0.001	0.000	0.000	0.000	0.000
337	A	1043	LYS	1	0.902	0.964	93.732	0.011	0.011	0.000	0.000	0.000	0.000
338	A	1044	GLN	0	0.062	0.027	87.419	-0.001	-0.001	0.000	0.000	0.000	0.000
339	A	1045	ARG	1	0.893	0.963	84.588	0.019	0.019	0.000	0.000	0.000	0.000
340	A	1046	GLU	-1	-0.795	-0.876	86.432	-0.016	-0.016	0.000	0.000	0.000	0.000
341	A	1047	LEU	0	-0.033	-0.020	81.307	-0.001	-0.001	0.000	0.000	0.000	0.000
342	A	1048	VAL	0	-0.015	-0.006	85.374	0.001	0.001	0.000	0.000	0.000	0.000
343	A	1049	ALA	0	0.016	-0.010	84.666	-0.001	-0.001	0.000	0.000	0.000	0.000
344	A	1050	ARG	1	0.822	0.900	73.815	0.041	0.041	0.000	0.000	0.000	0.000
345	A	1051	ILE	0	-0.030	-0.018	79.370	-0.001	-0.001	0.000	0.000	0.000	0.000
346	A	1052	THR	0	-0.011	-0.002	73.634	-0.001	-0.001	0.000	0.000	0.000	0.000
347	A	1053	PHE	0	0.019	-0.023	74.183	0.001	0.001	0.000	0.000	0.000	0.000
348	A	1054	GLY	0	0.075	0.053	72.690	-0.003	-0.003	0.000	0.000	0.000	0.000
349	A	1055	GLY	0	-0.063	-0.043	73.531	-0.001	-0.001	0.000	0.000	0.000	0.000
350	A	1056	ASP	-1	-0.859	-0.916	73.413	-0.051	-0.051	0.000	0.000	0.000	0.000
351	A	1057	THR	0	0.019	0.007	76.590	0.001	0.001	0.000	0.000	0.000	0.000
352	A	1058	ASN	0	-0.024	-0.020	78.971	0.001	0.001	0.000	0.000	0.000	0.000
353	A	1059	TYR	0	0.037	0.021	80.967	-0.001	-0.001	0.000	0.000	0.000	0.000
354	A	1060	ALA	0	0.049	0.039	84.444	0.001	0.001	0.000	0.000	0.000	0.000
355	A	1061	ASP	-1	-0.869	-0.956	85.963	-0.022	-0.022	0.000	0.000	0.000	0.000
356	A	1062	SER	0	-0.003	0.012	88.272	-0.001	-0.001	0.000	0.000	0.000	0.000
357	A	1063	VAL	0	-0.020	-0.012	88.913	0.000	0.000	0.000	0.000	0.000	0.000
358	A	1064	LYS	1	0.945	0.971	84.712	0.024	0.024	0.000	0.000	0.000	0.000
359	A	1065	GLY	0	0.017	0.016	89.153	0.001	0.001	0.000	0.000	0.000	0.000
360	A	1066	ARG	1	0.715	0.847	91.440	0.023	0.023	0.000	0.000	0.000	0.000
361	A	1067	PHE	0	0.010	-0.006	90.691	-0.001	-0.001	0.000	0.000	0.000	0.000
362	A	1068	THR	0	-0.051	-0.030	87.896	-0.001	-0.001	0.000	0.000	0.000	0.000
363	A	1069	ILE	0	-0.034	-0.008	83.358	0.000	0.000	0.000	0.000	0.000	0.000
364	A	1070	SER	0	-0.038	-0.020	84.707	-0.002	-0.002	0.000	0.000	0.000	0.000
365	A	1071	ARG	1	0.869	0.920	76.725	0.058	0.058	0.000	0.000	0.000	0.000
366	A	1072	ASP	-1	-0.852	-0.937	82.373	-0.059	-0.059	0.000	0.000	0.000	0.000
367	A	1073	ASN	0	0.038	0.004	75.805	0.003	0.003	0.000	0.000	0.000	0.000
368	A	1074	ALA	0	0.031	0.028	78.319	-0.001	-0.001	0.000	0.000	0.000	0.000
369	A	1075	LYS	1	0.883	0.948	79.804	0.051	0.051	0.000	0.000	0.000	0.000
370	A	1076	ASN	0	-0.027	0.000	77.064	0.001	0.001	0.000	0.000	0.000	0.000
371	A	1077	ALA	0	0.023	0.012	80.671	0.003	0.003	0.000	0.000	0.000	0.000
372	A	1078	VAL	0	-0.009	-0.015	82.488	-0.001	-0.001	0.000	0.000	0.000	0.000
373	A	1079	TYR	0	-0.002	-0.005	85.181	0.002	0.002	0.000	0.000	0.000	0.000
374	A	1080	LEU	0	-0.019	0.004	88.058	-0.001	-0.001	0.000	0.000	0.000	0.000
375	A	1081	GLN	0	0.022	0.011	89.835	0.001	0.001	0.000	0.000	0.000	0.000
376	A	1082	MET	0	-0.024	-0.005	92.328	0.001	0.001	0.000	0.000	0.000	0.000
377	A	1083	ASN	0	0.067	0.015	94.753	0.001	0.001	0.000	0.000	0.000	0.000
378	A	1084	SER	0	0.024	0.010	96.761	0.001	0.001	0.000	0.000	0.000	0.000
379	A	1085	LEU	0	-0.011	0.015	96.684	0.001	0.001	0.000	0.000	0.000	0.000
380	A	1086	LYS	1	0.922	0.952	97.269	0.019	0.019	0.000	0.000	0.000	0.000
381	A	1087	PRO	0	0.036	0.006	100.330	0.000	0.000	0.000	0.000	0.000	0.000
382	A	1088	GLU	-1	-0.883	-0.936	97.063	-0.016	-0.016	0.000	0.000	0.000	0.000
383	A	1089	ASP	-1	-0.752	-0.836	95.637	-0.021	-0.021	0.000	0.000	0.000	0.000
384	A	1090	THR	0	-0.027	0.005	96.864	-0.001	-0.001	0.000	0.000	0.000	0.000
385	A	1091	ALA	0	-0.034	-0.017	94.555	0.001	0.001	0.000	0.000	0.000	0.000
386	A	1092	VAL	0	-0.007	0.016	93.086	-0.001	-0.001	0.000	0.000	0.000	0.000
387	A	1093	TYR	0	-0.007	-0.032	91.107	0.000	0.000	0.000	0.000	0.000	0.000
388	A	1094	TYR	0	-0.007	0.004	87.449	-0.001	-0.001	0.000	0.000	0.000	0.000
389	A	1096	ASN	0	0.022	0.000	79.444	0.000	0.000	0.000	0.000	0.000	0.000
390	A	1097	ALA	0	0.017	0.002	78.498	-0.002	-0.002	0.000	0.000	0.000	0.000
391	A	1098	GLU	-1	-0.821	-0.894	74.090	-0.037	-0.037	0.000	0.000	0.000	0.000
392	A	1099	GLU	-1	-0.722	-0.793	70.824	-0.054	-0.054	0.000	0.000	0.000	0.000
393	A	1100	THR	0	0.068	0.025	67.354	0.001	0.001	0.000	0.000	0.000	0.000
394	A	1101	ILE	0	-0.021	-0.005	63.064	0.000	0.000	0.000	0.000	0.000	0.000
395	A	1102	VAL	0	-0.047	-0.035	65.181	0.003	0.003	0.000	0.000	0.000	0.000
396	A	1103	GLU	-1	-0.771	-0.845	67.559	-0.041	-0.041	0.000	0.000	0.000	0.000
397	A	1104	GLU	-1	-0.811	-0.867	69.718	-0.029	-0.029	0.000	0.000	0.000	0.000
398	A	1105	ALA	0	0.018	-0.006	72.973	-0.003	-0.003	0.000	0.000	0.000	0.000
399	A	1106	ASP	-1	-0.784	-0.865	76.527	-0.032	-0.032	0.000	0.000	0.000	0.000
400	A	1107	TYR	0	-0.073	-0.060	74.145	0.000	0.000	0.000	0.000	0.000	0.000
401	A	1108	TRP	0	0.003	-0.011	80.236	0.001	0.001	0.000	0.000	0.000	0.000
402	A	1109	GLY	0	-0.033	-0.003	83.851	-0.001	-0.001	0.000	0.000	0.000	0.000
403	A	1110	GLN	0	-0.071	-0.058	87.260	0.001	0.001	0.000	0.000	0.000	0.000
404	A	1111	GLY	0	0.001	-0.001	90.451	0.002	0.002	0.000	0.000	0.000	0.000
405	A	1112	THR	0	-0.031	-0.014	92.130	0.001	0.001	0.000	0.000	0.000	0.000
406	A	1113	GLN	0	0.012	-0.003	94.727	0.001	0.001	0.000	0.000	0.000	0.000
407	A	1114	VAL	0	0.025	0.017	95.632	-0.001	-0.001	0.000	0.000	0.000	0.000
408	A	1115	THR	0	-0.036	-0.023	98.590	0.001	0.001	0.000	0.000	0.000	0.000
409	A	1116	VAL	0	0.030	0.023	99.959	-0.001	-0.001	0.000	0.000	0.000	0.000
410	A	1117	SER	0	0.043	0.006	103.119	0.001	0.001	0.000	0.000	0.000	0.000
411	A	1118	SER	0	0.007	-0.003	106.666	-0.001	-0.001	0.000	0.000	0.000	0.000
412	A	1119	ARG	1	0.870	0.936	107.472	0.018	0.018	0.000	0.000	0.000	0.000
413	A	1120	ALA	0	0.076	0.041	110.170	-0.001	-0.001	0.000	0.000	0.000	0.000
414	A	1121	LEU	0	-0.074	-0.041	110.793	0.000	0.000	0.000	0.000	0.000	0.000
415	A	1122	GLU	-1	-0.828	-0.901	113.458	-0.015	-0.015	0.000	0.000	0.000	0.000
416	A	1123	VAL	0	-0.068	-0.041	114.159	-0.001	-0.001	0.000	0.000	0.000	0.000
417	A	1124	LEU	0	-0.037	-0.016	113.332	0.001	0.001	0.000	0.000	0.000	0.000
418	A	1125	PHE	-1	-0.928	-0.954	115.330	-0.016	-0.016	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:17:ASP)