FMO DATABASE

FMODB ID: QL29Y

Calculation Name: 4XZ8-B-Xray547

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 4XZ8

Chain ID: B

ChEMBL ID:

UniProt ID: J3S7E7

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	480
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-9156023.070807
FMO2-HF: Nuclear repulsion	8968808.411852
FMO2-HF: Total energy	-187214.658955
FMO2-MP2: Total energy	-187757.305376

3D Structure Molmil

Snapshot

Ligand structure

Ligand Interaction

Ligand binding energy

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
N/A	N/A	N/A	N/A	N/A	N/A

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

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

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.
-17.902	-10.133	5.102	-5.004	-7.862	-0.037

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.822 / q_NPA : 0.909

Distance from base fragment(s) [Å]

Dist

Interaction energy by IFIE and PIEDA
[kcal/mol]

| Total | > | ES | > | EX | >
| CT+mix | > | DI(MP2) | >

Fragment charge [e]

FCHARGE q_Mulliken
q_NPA q(I=>J)

Residue

Res # RES

Sort

Graph Options

X Axis Label
Y Axis Max Y Axis Min
Display ES EX CT+mix DI(MP2)

frag_NumFragment number.	ChainChain species.	Res #Residue number.	RES3-letter code of amino acid residue, ligand and solvent molecule.	FCHARGEFormal charge [e].	q_MullikenFragment charge evaluated by Mulliken charge [e].	q_NPAFragment charge evaluated by natural population analysis(NPA) charge [e].	DISTDistance from Ligand [Å].	TotalIFIE at MP2 level [kcal/mol].	ESElectro static interaction energy by PIEDA [kcal/mol].	EXExchange-repulsion energy by PIEDA [kcal/mol].	CT+mixCharge transfer and mixing terms energy by PIEDA [kcal/mol].	DI(MP2)Dispersion energy by PIEDA [kcal/mol].	q(I=>J)Charge transfer value from I to J fragmens [e].
3	A	3	ASN	0	-0.026	-0.017	3.556	0.377	2.146	0.003	-0.809	-0.963	-0.001
317	A	317	GLU	-1	-0.921	-0.943	3.246	-53.167	-52.592	0.010	-0.204	-0.380	-0.002
318	A	318	SER	0	-0.047	-0.049	2.446	-31.527	-29.661	1.909	-2.029	-1.746	-0.026
319	A	319	PHE	0	0.020	0.011	4.464	0.394	0.511	-0.001	-0.004	-0.112	0.000
320	A	320	PRO	0	-0.001	-0.008	2.755	4.225	5.408	0.234	-0.422	-0.994	-0.002
321	A	321	LEU	0	0.021	0.020	2.927	3.606	4.855	0.200	-0.281	-1.168	-0.002
324	A	324	ASP	-1	-0.789	-0.888	4.154	-40.236	-39.965	0.000	-0.032	-0.238	0.000
393	A	393	SER	0	-0.046	-0.053	2.793	-0.511	-0.146	2.748	-1.175	-1.937	-0.004
394	A	394	HIS	1	0.837	0.924	4.762	30.189	30.563	-0.001	-0.048	-0.324	0.000
4	A	4	LEU	0	0.036	0.010	6.087	2.829	2.829	0.000	0.000	0.000	0.000
5	A	5	ILE	0	-0.025	0.012	8.536	3.363	3.363	0.000	0.000	0.000	0.000
6	A	6	ASP	-1	-0.882	-0.947	11.147	-24.772	-24.772	0.000	0.000	0.000	0.000
7	A	7	PHE	0	0.014	0.003	13.110	1.210	1.210	0.000	0.000	0.000	0.000
8	A	8	SER	0	-0.012	-0.012	16.958	-0.003	-0.003	0.000	0.000	0.000	0.000
9	A	9	GLY	0	0.064	0.041	20.365	0.480	0.480	0.000	0.000	0.000	0.000
10	A	10	ARG	1	0.935	0.962	22.190	11.899	11.899	0.000	0.000	0.000	0.000
11	A	11	ASP	-1	-0.766	-0.869	24.136	-12.515	-12.515	0.000	0.000	0.000	0.000
12	A	12	GLY	0	0.000	0.006	21.255	-0.063	-0.063	0.000	0.000	0.000	0.000
13	A	13	LEU	0	-0.017	-0.003	18.417	-0.493	-0.493	0.000	0.000	0.000	0.000
14	A	14	ASP	-1	-0.933	-0.969	20.033	-12.502	-12.502	0.000	0.000	0.000	0.000
15	A	15	ARG	1	0.858	0.895	21.213	12.932	12.932	0.000	0.000	0.000	0.000
16	A	16	TRP	0	0.044	0.018	12.086	0.579	0.579	0.000	0.000	0.000	0.000
17	A	17	LEU	0	-0.017	-0.004	17.386	-0.444	-0.444	0.000	0.000	0.000	0.000
18	A	18	ARG	1	0.925	0.955	19.185	11.810	11.810	0.000	0.000	0.000	0.000
19	A	19	ALA	0	-0.026	-0.004	17.242	0.302	0.302	0.000	0.000	0.000	0.000
20	A	20	THR	0	-0.027	-0.014	13.576	-0.675	-0.675	0.000	0.000	0.000	0.000
21	A	21	PHE	0	-0.048	-0.039	15.072	-0.338	-0.338	0.000	0.000	0.000	0.000
22	A	22	PRO	0	0.002	0.018	18.571	0.656	0.656	0.000	0.000	0.000	0.000
23	A	23	ASP	-1	-0.925	-0.960	21.059	-12.218	-12.218	0.000	0.000	0.000	0.000
24	A	24	VAL	0	-0.068	-0.035	21.335	0.419	0.419	0.000	0.000	0.000	0.000
25	A	25	ILE	0	-0.005	0.004	24.180	-0.144	-0.144	0.000	0.000	0.000	0.000
26	A	26	LEU	0	-0.020	-0.009	21.604	0.067	0.067	0.000	0.000	0.000	0.000
27	A	27	SER	0	0.012	0.003	25.732	0.514	0.514	0.000	0.000	0.000	0.000
28	A	28	VAL	0	0.040	0.018	28.370	-0.278	-0.278	0.000	0.000	0.000	0.000
29	A	29	GLY	0	-0.020	-0.001	31.181	0.313	0.313	0.000	0.000	0.000	0.000
30	A	30	LEU	0	0.013	0.004	31.160	0.257	0.257	0.000	0.000	0.000	0.000
31	A	31	THR	0	-0.012	0.001	27.399	-0.003	-0.003	0.000	0.000	0.000	0.000
32	A	32	ASN	0	-0.065	-0.031	30.215	0.461	0.461	0.000	0.000	0.000	0.000
33	A	33	TYR	0	-0.043	-0.072	26.924	0.086	0.086	0.000	0.000	0.000	0.000
34	A	34	GLY	0	0.022	0.012	25.891	-0.069	-0.069	0.000	0.000	0.000	0.000
35	A	35	SER	0	-0.023	-0.019	23.685	-0.631	-0.631	0.000	0.000	0.000	0.000
36	A	36	LEU	0	0.039	0.021	19.794	0.230	0.230	0.000	0.000	0.000	0.000
37	A	37	MET	0	-0.043	-0.015	24.393	0.146	0.146	0.000	0.000	0.000	0.000
38	A	38	THR	0	0.021	0.007	27.571	0.254	0.254	0.000	0.000	0.000	0.000
39	A	39	SER	0	-0.030	-0.026	29.720	0.343	0.343	0.000	0.000	0.000	0.000
40	A	40	VAL	0	0.004	0.003	30.343	-0.330	-0.330	0.000	0.000	0.000	0.000
41	A	41	PRO	0	-0.031	0.001	29.197	0.210	0.210	0.000	0.000	0.000	0.000
42	A	42	ASP	-1	-0.802	-0.874	31.970	-8.006	-8.006	0.000	0.000	0.000	0.000
43	A	43	LEU	0	-0.041	-0.032	30.603	-0.275	-0.275	0.000	0.000	0.000	0.000
44	A	44	SER	0	0.022	-0.018	33.887	0.006	0.006	0.000	0.000	0.000	0.000
45	A	45	HIS	0	0.004	0.006	31.137	0.348	0.348	0.000	0.000	0.000	0.000
46	A	46	PHE	0	0.012	-0.026	28.604	-0.033	-0.033	0.000	0.000	0.000	0.000
47	A	47	GLU	-1	-0.913	-0.942	34.239	-7.622	-7.622	0.000	0.000	0.000	0.000
48	A	48	GLN	0	-0.045	-0.032	37.611	0.238	0.238	0.000	0.000	0.000	0.000
49	A	49	MET	0	-0.011	0.000	30.018	0.051	0.051	0.000	0.000	0.000	0.000
50	A	50	ALA	0	-0.003	-0.005	34.783	-0.053	-0.053	0.000	0.000	0.000	0.000
51	A	51	ARG	1	0.906	0.958	35.860	7.330	7.330	0.000	0.000	0.000	0.000
52	A	52	GLN	0	-0.054	-0.029	37.896	0.047	0.047	0.000	0.000	0.000	0.000
53	A	53	ALA	0	0.005	0.023	34.623	0.015	0.015	0.000	0.000	0.000	0.000
54	A	54	LYS	1	0.930	0.955	35.663	7.698	7.698	0.000	0.000	0.000	0.000
55	A	55	SER	0	0.018	0.008	32.584	0.080	0.080	0.000	0.000	0.000	0.000
56	A	56	GLU	-1	-0.715	-0.860	33.655	-8.598	-8.598	0.000	0.000	0.000	0.000
57	A	57	GLN	0	-0.053	-0.022	27.893	-0.304	-0.304	0.000	0.000	0.000	0.000
58	A	58	GLU	-1	-0.902	-0.960	29.041	-10.388	-10.388	0.000	0.000	0.000	0.000
59	A	59	LYS	1	0.797	0.900	31.252	8.122	8.122	0.000	0.000	0.000	0.000
60	A	60	ASP	-1	-0.847	-0.910	28.554	-10.154	-10.154	0.000	0.000	0.000	0.000
61	A	61	ALA	0	-0.025	-0.017	26.878	-0.312	-0.312	0.000	0.000	0.000	0.000
62	A	62	VAL	0	0.015	0.002	27.562	-0.251	-0.251	0.000	0.000	0.000	0.000
63	A	63	TYR	0	-0.007	-0.013	29.516	-0.010	-0.010	0.000	0.000	0.000	0.000
64	A	64	SER	0	-0.002	0.000	24.307	-0.332	-0.332	0.000	0.000	0.000	0.000
65	A	65	LYS	1	0.866	0.941	22.533	11.615	11.615	0.000	0.000	0.000	0.000
66	A	66	ALA	0	0.047	0.035	26.474	-0.167	-0.167	0.000	0.000	0.000	0.000
67	A	67	LEU	0	0.033	0.009	26.150	-0.056	-0.056	0.000	0.000	0.000	0.000
68	A	68	THR	0	-0.059	-0.019	21.449	-0.403	-0.403	0.000	0.000	0.000	0.000
69	A	69	GLU	-1	-0.869	-0.937	24.232	-11.177	-11.177	0.000	0.000	0.000	0.000
70	A	70	ALA	0	-0.036	-0.016	26.316	0.006	0.006	0.000	0.000	0.000	0.000
71	A	71	THR	0	-0.052	-0.045	24.308	-0.154	-0.154	0.000	0.000	0.000	0.000
72	A	72	ARG	1	0.869	0.933	20.687	12.203	12.203	0.000	0.000	0.000	0.000
73	A	73	LYS	1	0.939	0.965	21.067	12.078	12.078	0.000	0.000	0.000	0.000
74	A	74	ALA	0	0.043	0.030	23.730	0.031	0.031	0.000	0.000	0.000	0.000
75	A	75	ALA	0	0.032	0.023	20.528	0.250	0.250	0.000	0.000	0.000	0.000
76	A	76	PRO	0	0.004	0.002	22.491	0.045	0.045	0.000	0.000	0.000	0.000
77	A	77	ILE	0	0.058	0.023	17.859	-0.521	-0.521	0.000	0.000	0.000	0.000
78	A	78	ALA	0	0.039	0.026	18.576	-0.833	-0.833	0.000	0.000	0.000	0.000
79	A	79	ALA	0	0.050	0.020	19.596	-0.521	-0.521	0.000	0.000	0.000	0.000
80	A	80	CYS	0	-0.052	0.003	16.487	-0.532	-0.532	0.000	0.000	0.000	0.000
81	A	81	ALA	0	0.052	0.035	14.715	-1.286	-1.286	0.000	0.000	0.000	0.000
82	A	82	LEU	0	-0.008	-0.008	15.108	-1.050	-1.050	0.000	0.000	0.000	0.000
83	A	83	THR	0	-0.024	-0.008	16.425	-0.259	-0.259	0.000	0.000	0.000	0.000
84	A	84	SER	0	0.003	-0.002	11.334	-0.846	-0.846	0.000	0.000	0.000	0.000
85	A	85	SER	0	0.007	0.008	11.236	-2.499	-2.499	0.000	0.000	0.000	0.000
86	A	86	LYS	1	0.876	0.939	8.534	31.446	31.446	0.000	0.000	0.000	0.000
87	A	87	GLU	-1	-0.810	-0.891	11.250	-19.820	-19.820	0.000	0.000	0.000	0.000
88	A	88	MET	0	-0.014	0.011	14.622	0.969	0.969	0.000	0.000	0.000	0.000
89	A	89	VAL	0	0.008	0.004	9.289	0.452	0.452	0.000	0.000	0.000	0.000
90	A	90	LYS	1	0.820	0.888	12.300	21.505	21.505	0.000	0.000	0.000	0.000
91	A	91	LYS	1	0.892	0.943	13.482	17.013	17.013	0.000	0.000	0.000	0.000
92	A	92	GLY	0	0.004	0.000	16.193	0.874	0.874	0.000	0.000	0.000	0.000
93	A	93	LEU	0	-0.021	-0.020	10.937	0.528	0.528	0.000	0.000	0.000	0.000
94	A	94	GLN	0	-0.032	-0.023	15.572	-0.178	-0.178	0.000	0.000	0.000	0.000
95	A	95	TRP	0	0.050	0.018	17.897	0.532	0.532	0.000	0.000	0.000	0.000
96	A	96	PHE	0	-0.011	-0.015	17.962	0.934	0.934	0.000	0.000	0.000	0.000
97	A	97	GLU	-1	-0.822	-0.896	17.462	-16.714	-16.714	0.000	0.000	0.000	0.000
98	A	98	ASP	-1	-0.847	-0.916	21.120	-13.695	-13.695	0.000	0.000	0.000	0.000
99	A	99	GLN	0	-0.046	-0.010	23.827	1.138	1.138	0.000	0.000	0.000	0.000
100	A	100	ILE	0	-0.076	-0.031	23.146	0.516	0.516	0.000	0.000	0.000	0.000
101	A	101	ILE	0	-0.036	-0.020	22.915	0.466	0.466	0.000	0.000	0.000	0.000
102	A	102	SER	0	-0.069	-0.055	26.798	0.467	0.467	0.000	0.000	0.000	0.000
103	A	103	GLU	-1	-0.954	-0.968	29.107	-9.430	-9.430	0.000	0.000	0.000	0.000
104	A	104	ASP	-1	-0.813	-0.892	28.904	-10.051	-10.051	0.000	0.000	0.000	0.000
105	A	105	GLY	0	0.036	0.003	30.551	-0.146	-0.146	0.000	0.000	0.000	0.000
106	A	106	ASN	0	-0.093	-0.054	31.226	0.280	0.280	0.000	0.000	0.000	0.000
107	A	107	PHE	0	0.043	0.011	23.132	-0.218	-0.218	0.000	0.000	0.000	0.000
108	A	108	LEU	0	0.019	0.007	27.759	-0.200	-0.200	0.000	0.000	0.000	0.000
109	A	109	VAL	0	-0.016	0.009	29.737	-0.053	-0.053	0.000	0.000	0.000	0.000
110	A	110	TRP	0	-0.035	-0.033	24.139	0.021	0.021	0.000	0.000	0.000	0.000
111	A	111	HIS	0	0.078	0.071	23.092	-0.307	-0.307	0.000	0.000	0.000	0.000
112	A	112	GLN	0	0.013	-0.004	26.817	-0.460	-0.460	0.000	0.000	0.000	0.000
113	A	113	ASN	0	-0.047	-0.025	28.881	0.312	0.312	0.000	0.000	0.000	0.000
114	A	114	TYR	0	-0.009	-0.015	23.533	0.058	0.058	0.000	0.000	0.000	0.000
115	A	115	GLU	-1	-0.858	-0.958	26.402	-11.785	-11.785	0.000	0.000	0.000	0.000
116	A	116	GLN	0	-0.011	0.003	29.705	0.155	0.155	0.000	0.000	0.000	0.000
117	A	117	LEU	0	0.025	0.014	29.973	0.234	0.234	0.000	0.000	0.000	0.000
118	A	118	LYS	1	0.834	0.940	25.166	12.349	12.349	0.000	0.000	0.000	0.000
119	A	119	LYS	1	0.886	0.942	29.980	9.320	9.320	0.000	0.000	0.000	0.000
120	A	120	ALA	0	-0.005	0.008	33.757	0.270	0.270	0.000	0.000	0.000	0.000
121	A	121	PRO	0	0.025	0.003	34.722	-0.208	-0.208	0.000	0.000	0.000	0.000
122	A	122	PRO	0	-0.012	0.012	33.793	0.131	0.131	0.000	0.000	0.000	0.000
123	A	123	SER	0	0.010	-0.004	35.833	0.259	0.259	0.000	0.000	0.000	0.000
124	A	124	PHE	0	-0.039	-0.036	36.863	-0.241	-0.241	0.000	0.000	0.000	0.000
125	A	125	GLU	-1	-0.883	-0.938	36.755	-8.520	-8.520	0.000	0.000	0.000	0.000
126	A	126	GLN	0	0.069	0.048	33.155	-0.049	-0.049	0.000	0.000	0.000	0.000
127	A	127	LEU	0	-0.043	-0.008	32.365	-0.362	-0.362	0.000	0.000	0.000	0.000
128	A	128	MET	0	0.000	-0.007	32.873	-0.255	-0.255	0.000	0.000	0.000	0.000
129	A	129	GLY	0	0.069	0.045	32.706	-0.130	-0.130	0.000	0.000	0.000	0.000
130	A	130	TYR	0	0.005	0.006	25.336	-0.149	-0.149	0.000	0.000	0.000	0.000
131	A	131	GLN	0	-0.039	-0.046	28.775	-0.467	-0.467	0.000	0.000	0.000	0.000
132	A	132	MET	0	-0.044	-0.021	30.471	-0.069	-0.069	0.000	0.000	0.000	0.000
133	A	133	SER	0	-0.003	-0.010	26.508	-0.243	-0.243	0.000	0.000	0.000	0.000
134	A	134	ALA	0	-0.007	0.003	25.524	-0.416	-0.416	0.000	0.000	0.000	0.000
135	A	135	LEU	0	-0.034	-0.025	26.111	-0.316	-0.316	0.000	0.000	0.000	0.000
136	A	136	ASN	0	0.047	0.026	27.596	-0.452	-0.452	0.000	0.000	0.000	0.000
137	A	137	TRP	0	0.006	0.028	17.941	0.129	0.129	0.000	0.000	0.000	0.000
138	A	138	ARG	1	0.766	0.838	23.670	12.277	12.277	0.000	0.000	0.000	0.000
139	A	139	GLN	0	-0.049	-0.015	24.868	-0.140	-0.140	0.000	0.000	0.000	0.000
140	A	140	SER	0	-0.015	-0.012	24.216	0.038	0.038	0.000	0.000	0.000	0.000
141	A	141	VAL	0	-0.019	-0.004	19.675	-0.274	-0.274	0.000	0.000	0.000	0.000
142	A	142	GLY	0	0.011	0.014	21.930	-0.400	-0.400	0.000	0.000	0.000	0.000
143	A	143	TYR	0	-0.008	-0.036	19.411	0.210	0.210	0.000	0.000	0.000	0.000
144	A	144	GLY	0	-0.017	-0.003	23.144	-0.140	-0.140	0.000	0.000	0.000	0.000
145	A	145	GLN	0	-0.071	-0.048	23.631	0.697	0.697	0.000	0.000	0.000	0.000
146	A	146	LEU	0	-0.035	-0.016	22.141	0.093	0.093	0.000	0.000	0.000	0.000
147	A	147	GLU	-1	-0.765	-0.838	26.471	-9.637	-9.637	0.000	0.000	0.000	0.000
148	A	148	GLU	-1	-0.858	-0.943	24.991	-11.871	-11.871	0.000	0.000	0.000	0.000
149	A	149	THR	0	-0.019	0.001	23.187	-0.360	-0.360	0.000	0.000	0.000	0.000
150	A	150	ALA	0	-0.004	0.015	25.675	-0.131	-0.131	0.000	0.000	0.000	0.000
151	A	151	VAL	0	-0.006	-0.010	28.940	-0.195	-0.195	0.000	0.000	0.000	0.000
152	A	152	LEU	0	-0.007	0.004	31.029	0.287	0.287	0.000	0.000	0.000	0.000
153	A	153	VAL	0	-0.014	-0.013	34.038	0.049	0.049	0.000	0.000	0.000	0.000
154	A	154	SER	0	-0.009	-0.009	37.359	0.169	0.169	0.000	0.000	0.000	0.000
155	A	155	GLN	0	-0.014	-0.014	39.876	0.071	0.071	0.000	0.000	0.000	0.000
156	A	156	VAL	0	0.011	0.017	39.283	-0.143	-0.143	0.000	0.000	0.000	0.000
157	A	157	ILE	0	-0.021	-0.002	38.057	0.198	0.198	0.000	0.000	0.000	0.000
158	A	158	ALA	0	0.034	0.033	41.991	0.077	0.077	0.000	0.000	0.000	0.000
159	A	159	GLN	0	-0.046	-0.039	45.208	0.167	0.167	0.000	0.000	0.000	0.000
160	A	160	PHE	0	0.023	0.014	38.338	-0.139	-0.139	0.000	0.000	0.000	0.000
161	A	161	SER	0	0.006	0.008	43.679	0.125	0.125	0.000	0.000	0.000	0.000
162	A	162	VAL	0	-0.024	-0.005	41.792	-0.242	-0.242	0.000	0.000	0.000	0.000
163	A	163	PRO	0	0.076	0.034	43.120	0.163	0.163	0.000	0.000	0.000	0.000
164	A	164	GLY	0	0.042	0.025	46.032	-0.055	-0.055	0.000	0.000	0.000	0.000
165	A	165	THR	0	-0.035	-0.025	46.122	0.009	0.009	0.000	0.000	0.000	0.000
166	A	166	LEU	0	0.007	0.005	41.107	-0.063	-0.063	0.000	0.000	0.000	0.000
167	A	167	VAL	0	-0.016	0.006	44.946	-0.088	-0.088	0.000	0.000	0.000	0.000
168	A	168	VAL	0	0.035	0.018	47.106	-0.036	-0.036	0.000	0.000	0.000	0.000
169	A	169	THR	0	0.068	0.036	41.830	0.045	0.045	0.000	0.000	0.000	0.000
170	A	170	VAL	0	0.011	0.001	41.479	-0.121	-0.121	0.000	0.000	0.000	0.000
171	A	171	GLN	0	0.000	-0.010	43.535	-0.008	-0.008	0.000	0.000	0.000	0.000
172	A	172	GLU	-1	-0.905	-0.940	44.593	-7.002	-7.002	0.000	0.000	0.000	0.000
173	A	173	MET	0	-0.034	-0.008	36.934	-0.064	-0.064	0.000	0.000	0.000	0.000
174	A	174	ILE	0	-0.001	0.008	42.072	-0.116	-0.116	0.000	0.000	0.000	0.000
175	A	175	LYS	1	0.949	0.966	43.892	6.487	6.487	0.000	0.000	0.000	0.000
176	A	176	ASP	-1	-0.838	-0.898	40.717	-7.783	-7.783	0.000	0.000	0.000	0.000
177	A	177	MET	0	-0.030	-0.003	38.693	-0.109	-0.109	0.000	0.000	0.000	0.000
178	A	178	ILE	0	-0.015	-0.012	41.199	-0.076	-0.076	0.000	0.000	0.000	0.000
179	A	179	ALA	0	-0.024	-0.010	44.205	0.021	0.021	0.000	0.000	0.000	0.000
180	A	180	ARG	1	0.787	0.863	36.781	8.397	8.397	0.000	0.000	0.000	0.000
181	A	181	ARG	1	0.889	0.952	36.045	8.328	8.328	0.000	0.000	0.000	0.000
182	A	182	GLY	0	-0.008	0.022	41.621	0.062	0.062	0.000	0.000	0.000	0.000
183	A	183	GLY	0	-0.035	-0.023	43.947	0.194	0.194	0.000	0.000	0.000	0.000
184	A	184	GLY	0	-0.016	-0.008	43.074	-0.203	-0.203	0.000	0.000	0.000	0.000
185	A	185	PRO	0	0.000	-0.013	39.830	-0.001	-0.001	0.000	0.000	0.000	0.000
186	A	186	LYS	1	0.910	0.958	41.181	7.392	7.392	0.000	0.000	0.000	0.000
187	A	187	ARG	1	0.847	0.896	40.315	7.358	7.358	0.000	0.000	0.000	0.000
188	A	188	GLY	0	0.029	0.026	42.452	0.016	0.016	0.000	0.000	0.000	0.000
189	A	189	VAL	0	0.023	0.001	45.292	-0.093	-0.093	0.000	0.000	0.000	0.000
190	A	190	SER	0	-0.021	-0.008	47.783	0.032	0.032	0.000	0.000	0.000	0.000
191	A	191	GLU	-1	-0.796	-0.919	46.369	-6.867	-6.867	0.000	0.000	0.000	0.000
192	A	192	GLU	-1	-0.768	-0.859	43.824	-7.155	-7.155	0.000	0.000	0.000	0.000
193	A	193	HIS	0	0.007	0.018	46.364	-0.046	-0.046	0.000	0.000	0.000	0.000
194	A	194	VAL	0	0.042	0.025	48.015	0.125	0.125	0.000	0.000	0.000	0.000
195	A	195	ARG	1	0.887	0.928	47.394	6.731	6.731	0.000	0.000	0.000	0.000
196	A	196	CYS	0	0.018	0.042	49.161	0.060	0.060	0.000	0.000	0.000	0.000
197	A	197	CYS	0	-0.019	0.009	51.302	0.081	0.081	0.000	0.000	0.000	0.000
198	A	198	VAL	0	-0.018	-0.005	53.846	0.132	0.132	0.000	0.000	0.000	0.000
199	A	199	ASP	-1	-0.902	-0.949	53.673	-5.849	-5.849	0.000	0.000	0.000	0.000
200	A	200	ILE	0	-0.042	-0.016	52.483	0.101	0.101	0.000	0.000	0.000	0.000
201	A	201	MET	0	-0.047	-0.005	56.721	0.126	0.126	0.000	0.000	0.000	0.000
202	A	202	ASN	0	-0.033	-0.026	59.277	0.191	0.191	0.000	0.000	0.000	0.000
203	A	203	GLY	0	0.037	0.026	60.294	0.069	0.069	0.000	0.000	0.000	0.000
204	A	204	ASN	0	-0.011	0.011	55.560	-0.067	-0.067	0.000	0.000	0.000	0.000
205	A	205	LEU	0	0.074	0.032	56.555	-0.101	-0.101	0.000	0.000	0.000	0.000
206	A	206	SER	0	-0.020	-0.028	53.214	-0.055	-0.055	0.000	0.000	0.000	0.000
207	A	207	ALA	0	-0.004	-0.010	51.739	-0.133	-0.133	0.000	0.000	0.000	0.000
208	A	208	LEU	0	-0.009	-0.009	51.829	-0.094	-0.094	0.000	0.000	0.000	0.000
209	A	209	ILE	0	-0.019	-0.003	51.557	-0.055	-0.055	0.000	0.000	0.000	0.000
210	A	210	ASN	0	-0.048	-0.021	47.919	-0.174	-0.174	0.000	0.000	0.000	0.000
211	A	211	PRO	0	0.048	0.033	47.471	0.002	0.002	0.000	0.000	0.000	0.000
212	A	212	ALA	0	0.000	-0.028	45.936	-0.160	-0.160	0.000	0.000	0.000	0.000
213	A	213	TRP	0	-0.101	-0.057	42.983	-0.168	-0.168	0.000	0.000	0.000	0.000
214	A	214	GLY	0	-0.025	-0.020	41.946	-0.259	-0.259	0.000	0.000	0.000	0.000
215	A	215	ASP	-1	-0.829	-0.910	41.998	-7.501	-7.501	0.000	0.000	0.000	0.000
216	A	216	ILE	0	0.014	0.015	45.002	-0.009	-0.009	0.000	0.000	0.000	0.000
217	A	217	ASP	-1	-0.827	-0.930	46.527	-6.927	-6.927	0.000	0.000	0.000	0.000
218	A	218	LYS	1	0.868	0.947	38.870	8.017	8.017	0.000	0.000	0.000	0.000
219	A	219	LYS	1	0.844	0.933	43.053	7.236	7.236	0.000	0.000	0.000	0.000
220	A	220	ASN	0	0.046	0.011	41.580	-0.323	-0.323	0.000	0.000	0.000	0.000
221	A	221	LYS	1	0.947	0.954	38.621	8.029	8.029	0.000	0.000	0.000	0.000
222	A	222	ASN	0	0.006	0.005	40.069	-0.260	-0.260	0.000	0.000	0.000	0.000
223	A	223	GLY	0	0.057	0.026	42.745	0.143	0.143	0.000	0.000	0.000	0.000
224	A	224	LEU	0	0.007	0.016	44.146	0.093	0.093	0.000	0.000	0.000	0.000
225	A	225	MET	0	-0.001	0.008	45.865	-0.127	-0.127	0.000	0.000	0.000	0.000
226	A	226	LEU	0	-0.015	-0.006	43.100	0.099	0.099	0.000	0.000	0.000	0.000
227	A	227	LEU	0	0.056	0.035	47.555	0.087	0.087	0.000	0.000	0.000	0.000
228	A	228	THR	0	-0.009	-0.005	50.757	0.109	0.109	0.000	0.000	0.000	0.000
229	A	229	THR	0	0.006	-0.015	47.840	0.088	0.088	0.000	0.000	0.000	0.000
230	A	230	GLY	0	0.004	-0.009	50.797	0.043	0.043	0.000	0.000	0.000	0.000
231	A	231	ILE	0	0.033	0.006	51.902	0.094	0.094	0.000	0.000	0.000	0.000
232	A	232	ALA	0	-0.012	0.001	53.583	0.107	0.107	0.000	0.000	0.000	0.000
233	A	233	LYS	1	0.864	0.908	51.235	6.248	6.248	0.000	0.000	0.000	0.000
234	A	234	LEU	0	-0.052	-0.027	54.809	0.082	0.082	0.000	0.000	0.000	0.000
235	A	235	ARG	1	0.846	0.903	57.602	5.592	5.592	0.000	0.000	0.000	0.000
236	A	236	GLU	-1	-0.880	-0.905	54.938	-5.884	-5.884	0.000	0.000	0.000	0.000
237	A	237	LEU	0	-0.035	-0.021	54.049	0.038	0.038	0.000	0.000	0.000	0.000
238	A	238	TYR	0	-0.034	-0.015	57.366	0.038	0.038	0.000	0.000	0.000	0.000
239	A	239	GLY	0	0.062	0.040	61.777	0.002	0.002	0.000	0.000	0.000	0.000
240	A	240	PRO	0	0.048	0.008	63.908	-0.063	-0.063	0.000	0.000	0.000	0.000
241	A	241	ALA	0	-0.006	-0.013	65.978	0.002	0.002	0.000	0.000	0.000	0.000
242	A	242	ALA	0	0.015	0.010	60.978	-0.008	-0.008	0.000	0.000	0.000	0.000
243	A	243	MET	0	-0.021	-0.005	59.140	-0.035	-0.035	0.000	0.000	0.000	0.000
244	A	244	VAL	0	0.012	0.012	63.338	-0.008	-0.008	0.000	0.000	0.000	0.000
245	A	245	LYS	1	0.918	0.968	62.688	5.161	5.161	0.000	0.000	0.000	0.000
246	A	246	VAL	0	0.013	-0.006	58.876	-0.033	-0.033	0.000	0.000	0.000	0.000
247	A	247	GLN	0	-0.047	-0.021	61.564	-0.083	-0.083	0.000	0.000	0.000	0.000
248	A	248	GLN	0	0.026	0.010	64.056	-0.031	-0.031	0.000	0.000	0.000	0.000
249	A	249	ALA	0	-0.026	-0.004	60.730	0.023	0.023	0.000	0.000	0.000	0.000
250	A	250	ALA	0	0.024	0.005	61.051	-0.042	-0.042	0.000	0.000	0.000	0.000
251	A	251	ASP	-1	-0.869	-0.926	61.959	-4.894	-4.894	0.000	0.000	0.000	0.000
252	A	252	LYS	1	0.917	0.943	64.727	4.808	4.808	0.000	0.000	0.000	0.000
253	A	253	PHE	0	-0.018	0.006	56.967	-0.003	-0.003	0.000	0.000	0.000	0.000
254	A	254	GLY	0	0.055	0.021	61.905	-0.019	-0.019	0.000	0.000	0.000	0.000
255	A	255	GLU	-1	-0.890	-0.929	63.598	-4.651	-4.651	0.000	0.000	0.000	0.000
256	A	256	TRP	0	0.013	-0.008	57.758	0.006	0.006	0.000	0.000	0.000	0.000
257	A	257	GLY	0	0.046	0.005	61.560	-0.023	-0.023	0.000	0.000	0.000	0.000
258	A	258	LYS	1	0.768	0.879	62.466	4.667	4.667	0.000	0.000	0.000	0.000
259	A	259	ALA	0	-0.034	-0.013	65.250	0.039	0.039	0.000	0.000	0.000	0.000
260	A	260	GLN	0	-0.004	0.008	59.727	-0.063	-0.063	0.000	0.000	0.000	0.000
261	A	261	ASP	-1	-0.922	-0.950	60.234	-5.386	-5.386	0.000	0.000	0.000	0.000
262	A	262	VAL	0	-0.062	-0.031	55.522	-0.085	-0.085	0.000	0.000	0.000	0.000
263	A	263	LEU	0	-0.057	-0.040	53.849	-0.158	-0.158	0.000	0.000	0.000	0.000
264	A	264	ASP	-1	-0.740	-0.841	55.103	-5.631	-5.631	0.000	0.000	0.000	0.000
265	A	265	GLN	0	0.006	-0.014	56.924	-0.030	-0.030	0.000	0.000	0.000	0.000
266	A	266	SER	0	-0.040	-0.045	54.914	-0.015	-0.015	0.000	0.000	0.000	0.000
267	A	267	ARG	1	0.895	0.930	49.037	6.457	6.457	0.000	0.000	0.000	0.000
268	A	268	VAL	0	-0.027	0.006	54.574	-0.032	-0.032	0.000	0.000	0.000	0.000
269	A	269	GLN	0	-0.007	-0.019	57.819	0.020	0.020	0.000	0.000	0.000	0.000
270	A	270	GLU	-1	-0.867	-0.910	50.430	-6.443	-6.443	0.000	0.000	0.000	0.000
271	A	271	ILE	0	0.002	-0.003	52.721	-0.026	-0.026	0.000	0.000	0.000	0.000
272	A	272	HIS	0	0.023	0.016	54.825	-0.046	-0.046	0.000	0.000	0.000	0.000
273	A	273	GLN	0	0.018	0.005	56.923	0.079	0.079	0.000	0.000	0.000	0.000
274	A	274	VAL	0	-0.009	-0.006	51.631	0.004	0.004	0.000	0.000	0.000	0.000
275	A	275	LEU	0	0.015	0.022	54.580	-0.050	-0.050	0.000	0.000	0.000	0.000
276	A	276	LEU	0	0.017	0.010	56.442	0.023	0.023	0.000	0.000	0.000	0.000
277	A	277	LYS	1	0.864	0.924	52.635	6.083	6.083	0.000	0.000	0.000	0.000
278	A	278	SER	0	-0.041	-0.025	53.385	-0.093	-0.093	0.000	0.000	0.000	0.000
279	A	279	ILE	0	-0.002	0.001	55.424	-0.019	-0.019	0.000	0.000	0.000	0.000
280	A	280	ALA	0	0.010	0.005	58.901	0.023	0.023	0.000	0.000	0.000	0.000
281	A	281	GLU	-1	-0.824	-0.917	53.700	-6.005	-6.005	0.000	0.000	0.000	0.000
282	A	282	SER	0	-0.024	-0.004	55.217	0.021	0.021	0.000	0.000	0.000	0.000
283	A	283	THR	0	-0.075	-0.036	56.200	0.047	0.047	0.000	0.000	0.000	0.000
284	A	284	SER	0	0.002	-0.008	58.217	-0.052	-0.052	0.000	0.000	0.000	0.000
285	A	285	LEU	0	-0.014	0.012	57.195	0.026	0.026	0.000	0.000	0.000	0.000
286	A	286	GLY	0	0.062	0.045	54.724	-0.053	-0.053	0.000	0.000	0.000	0.000
287	A	287	GLY	0	-0.049	-0.023	54.374	-0.063	-0.063	0.000	0.000	0.000	0.000
288	A	288	GLY	0	-0.019	-0.020	52.059	0.000	0.000	0.000	0.000	0.000	0.000
289	A	289	ALA	0	0.015	0.002	47.442	-0.045	-0.045	0.000	0.000	0.000	0.000
290	A	290	ALA	0	-0.026	0.001	42.959	0.006	0.006	0.000	0.000	0.000	0.000
291	A	291	VAL	0	-0.017	-0.011	43.565	-0.192	-0.192	0.000	0.000	0.000	0.000
292	A	292	PHE	0	0.021	0.002	38.008	-0.033	-0.033	0.000	0.000	0.000	0.000
293	A	293	LYS	1	0.899	0.948	41.610	7.638	7.638	0.000	0.000	0.000	0.000
294	A	294	ASN	0	-0.013	0.004	37.412	0.245	0.245	0.000	0.000	0.000	0.000
295	A	295	GLN	0	-0.046	-0.027	34.836	0.055	0.055	0.000	0.000	0.000	0.000
296	A	296	ILE	0	0.006	-0.011	34.537	-0.341	-0.341	0.000	0.000	0.000	0.000
297	A	297	ALA	0	0.010	0.008	33.724	-0.179	-0.179	0.000	0.000	0.000	0.000
298	A	298	GLN	0	-0.039	-0.007	30.389	-0.415	-0.415	0.000	0.000	0.000	0.000
299	A	299	ILE	0	0.050	0.029	25.585	-0.082	-0.082	0.000	0.000	0.000	0.000
300	A	300	ASP	-1	-0.745	-0.836	24.394	-12.650	-12.650	0.000	0.000	0.000	0.000
301	A	301	SER	0	-0.022	-0.050	22.662	-0.231	-0.231	0.000	0.000	0.000	0.000
302	A	302	VAL	0	0.017	0.028	19.380	-0.788	-0.788	0.000	0.000	0.000	0.000
303	A	303	PHE	0	0.008	0.016	19.598	-0.741	-0.741	0.000	0.000	0.000	0.000
304	A	304	SER	0	0.017	-0.007	20.731	-0.355	-0.355	0.000	0.000	0.000	0.000
305	A	305	SER	0	-0.021	-0.021	16.979	-0.479	-0.479	0.000	0.000	0.000	0.000
306	A	306	TYR	0	0.011	-0.016	14.635	-1.362	-1.362	0.000	0.000	0.000	0.000
307	A	307	TYR	0	0.009	0.003	16.533	-0.714	-0.714	0.000	0.000	0.000	0.000
308	A	308	TRP	0	-0.059	-0.065	17.920	-0.318	-0.318	0.000	0.000	0.000	0.000
309	A	309	MET	0	-0.016	-0.006	12.112	-1.180	-1.180	0.000	0.000	0.000	0.000
310	A	310	TRP	0	-0.038	-0.021	13.502	-0.725	-0.725	0.000	0.000	0.000	0.000
311	A	311	ARG	1	0.876	0.942	15.390	14.261	14.261	0.000	0.000	0.000	0.000
312	A	312	ALA	0	-0.073	-0.034	13.839	0.446	0.446	0.000	0.000	0.000	0.000
313	A	313	GLY	0	-0.007	-0.007	13.432	-0.976	-0.976	0.000	0.000	0.000	0.000
314	A	314	ILE	0	-0.081	-0.027	8.199	-2.152	-2.152	0.000	0.000	0.000	0.000
315	A	315	THR	0	0.077	0.049	7.185	0.261	0.261	0.000	0.000	0.000	0.000
316	A	316	PRO	0	0.035	-0.009	7.188	-4.121	-4.121	0.000	0.000	0.000	0.000
322	A	322	LEU	0	-0.012	-0.001	5.600	6.182	6.182	0.000	0.000	0.000	0.000
323	A	323	SER	0	0.001	0.002	7.462	2.892	2.892	0.000	0.000	0.000	0.000
325	A	325	PHE	0	-0.021	-0.014	7.617	3.626	3.626	0.000	0.000	0.000	0.000
326	A	326	LEU	0	-0.020	-0.022	9.751	2.598	2.598	0.000	0.000	0.000	0.000
327	A	327	PHE	0	0.026	0.017	10.519	1.723	1.723	0.000	0.000	0.000	0.000
328	A	328	GLU	-1	-0.898	-0.956	9.530	-20.794	-20.794	0.000	0.000	0.000	0.000
329	A	329	LEU	0	-0.105	-0.049	12.464	1.787	1.787	0.000	0.000	0.000	0.000
330	A	330	GLY	0	0.057	0.021	14.978	1.221	1.221	0.000	0.000	0.000	0.000
331	A	331	GLN	0	-0.052	-0.026	14.574	1.800	1.800	0.000	0.000	0.000	0.000
332	A	332	ASN	0	-0.052	-0.036	17.496	1.692	1.692	0.000	0.000	0.000	0.000
333	A	333	ALA	0	0.013	0.023	19.983	-0.215	-0.215	0.000	0.000	0.000	0.000
334	A	334	ARG	1	0.809	0.898	19.246	14.152	14.152	0.000	0.000	0.000	0.000
335	A	335	GLY	0	0.095	0.035	21.800	0.553	0.553	0.000	0.000	0.000	0.000
336	A	336	SER	0	0.053	0.031	22.642	-0.472	-0.472	0.000	0.000	0.000	0.000
337	A	337	ALA	0	0.016	0.001	22.821	-0.523	-0.523	0.000	0.000	0.000	0.000
338	A	338	LYS	1	0.934	0.957	21.081	12.592	12.592	0.000	0.000	0.000	0.000
339	A	339	ILE	0	0.036	0.039	18.131	-0.638	-0.638	0.000	0.000	0.000	0.000
340	A	340	ILE	0	0.044	0.017	18.025	-0.837	-0.837	0.000	0.000	0.000	0.000
341	A	341	LYS	1	0.930	0.967	19.235	11.884	11.884	0.000	0.000	0.000	0.000
342	A	342	THR	0	-0.013	-0.017	14.042	-0.081	-0.081	0.000	0.000	0.000	0.000
343	A	343	LEU	0	0.007	0.000	13.683	-0.908	-0.908	0.000	0.000	0.000	0.000
344	A	344	ASP	-1	-0.924	-0.948	15.179	-16.104	-16.104	0.000	0.000	0.000	0.000
345	A	345	ARG	1	0.858	0.915	15.969	14.230	14.230	0.000	0.000	0.000	0.000
346	A	346	ILE	0	0.002	0.019	10.288	-0.227	-0.227	0.000	0.000	0.000	0.000
347	A	347	GLY	0	0.005	0.011	11.272	-1.745	-1.745	0.000	0.000	0.000	0.000
348	A	348	LEU	0	0.015	0.019	7.529	-0.971	-0.971	0.000	0.000	0.000	0.000
349	A	349	LYS	1	0.959	0.969	9.789	27.231	27.231	0.000	0.000	0.000	0.000
350	A	350	TRP	0	0.077	0.038	7.325	3.860	3.860	0.000	0.000	0.000	0.000
351	A	351	SER	0	-0.009	-0.013	12.162	0.854	0.854	0.000	0.000	0.000	0.000
352	A	352	LYS	1	0.957	0.967	14.365	17.230	17.230	0.000	0.000	0.000	0.000
353	A	353	PRO	0	0.002	0.017	14.913	1.099	1.099	0.000	0.000	0.000	0.000
354	A	354	LEU	0	0.051	0.025	14.002	0.922	0.922	0.000	0.000	0.000	0.000
355	A	355	VAL	0	-0.032	-0.024	16.864	1.005	1.005	0.000	0.000	0.000	0.000
356	A	356	ASN	0	-0.020	-0.013	19.754	0.972	0.972	0.000	0.000	0.000	0.000
357	A	357	LEU	0	0.023	0.024	18.142	0.855	0.855	0.000	0.000	0.000	0.000
358	A	358	PHE	0	-0.012	0.015	19.074	0.501	0.501	0.000	0.000	0.000	0.000
359	A	359	ALA	0	0.054	0.014	23.737	0.344	0.344	0.000	0.000	0.000	0.000
360	A	360	ASP	-1	-0.865	-0.889	25.689	-11.968	-11.968	0.000	0.000	0.000	0.000
361	A	361	SER	0	0.035	0.022	28.496	0.321	0.321	0.000	0.000	0.000	0.000
362	A	362	THR	0	-0.025	-0.023	29.658	0.280	0.280	0.000	0.000	0.000	0.000
363	A	363	PHE	0	0.014	0.009	31.499	0.380	0.380	0.000	0.000	0.000	0.000
364	A	364	LYS	1	0.843	0.905	33.235	9.135	9.135	0.000	0.000	0.000	0.000
365	A	365	MET	0	-0.037	0.005	36.307	0.206	0.206	0.000	0.000	0.000	0.000
366	A	366	GLY	0	0.057	0.033	35.666	-0.222	-0.222	0.000	0.000	0.000	0.000
367	A	367	ARG	1	0.893	0.924	29.872	10.479	10.479	0.000	0.000	0.000	0.000
368	A	368	ILE	0	-0.003	0.006	32.378	-0.241	-0.241	0.000	0.000	0.000	0.000
369	A	369	HIS	0	-0.041	-0.019	34.645	0.010	0.010	0.000	0.000	0.000	0.000
370	A	370	MET	0	-0.066	-0.017	28.947	-0.078	-0.078	0.000	0.000	0.000	0.000
371	A	371	HIS	0	0.035	-0.001	28.582	-0.280	-0.280	0.000	0.000	0.000	0.000
372	A	372	PRO	0	0.019	0.007	28.102	-0.305	-0.305	0.000	0.000	0.000	0.000
373	A	373	ALA	0	0.037	0.040	24.869	-0.491	-0.491	0.000	0.000	0.000	0.000
374	A	374	ILE	0	-0.041	0.000	24.430	-0.489	-0.489	0.000	0.000	0.000	0.000
375	A	375	LEU	0	0.035	0.029	19.050	0.163	0.163	0.000	0.000	0.000	0.000
376	A	376	THR	0	0.027	-0.008	23.340	0.316	0.316	0.000	0.000	0.000	0.000
377	A	377	THR	0	-0.058	-0.073	21.896	-0.442	-0.442	0.000	0.000	0.000	0.000
378	A	378	GLY	0	0.022	0.021	22.138	-0.387	-0.387	0.000	0.000	0.000	0.000
379	A	379	ARG	1	0.783	0.877	22.988	11.252	11.252	0.000	0.000	0.000	0.000
380	A	380	LEU	0	0.058	0.025	16.934	-0.457	-0.457	0.000	0.000	0.000	0.000
381	A	381	ASN	0	-0.039	-0.033	18.789	-0.753	-0.753	0.000	0.000	0.000	0.000
382	A	382	GLU	-1	-0.762	-0.838	20.988	-12.521	-12.521	0.000	0.000	0.000	0.000
383	A	383	MET	0	0.015	0.008	14.613	-0.090	-0.090	0.000	0.000	0.000	0.000
384	A	384	GLY	0	0.031	0.008	15.961	-1.124	-1.124	0.000	0.000	0.000	0.000
385	A	385	LEU	0	-0.030	-0.001	16.643	-0.295	-0.295	0.000	0.000	0.000	0.000
386	A	386	CYS	0	-0.080	-0.007	16.475	0.187	0.187	0.000	0.000	0.000	0.000
387	A	387	PHE	0	0.023	-0.015	11.564	-0.790	-0.790	0.000	0.000	0.000	0.000
388	A	388	GLY	0	0.036	0.033	11.692	-1.912	-1.912	0.000	0.000	0.000	0.000
389	A	389	ILE	0	-0.051	-0.007	13.773	0.540	0.540	0.000	0.000	0.000	0.000
390	A	390	ILE	0	0.003	0.000	11.201	0.619	0.619	0.000	0.000	0.000	0.000
391	A	391	PRO	0	-0.042	0.012	8.299	-1.143	-1.143	0.000	0.000	0.000	0.000
392	A	392	ALA	0	0.031	-0.001	6.174	-0.495	-0.495	0.000	0.000	0.000	0.000
395	A	395	PRO	0	0.082	0.059	7.610	1.844	1.844	0.000	0.000	0.000	0.000
396	A	396	GLU	-1	-0.774	-0.908	10.807	-20.975	-20.975	0.000	0.000	0.000	0.000
397	A	397	SER	0	-0.060	-0.035	10.564	1.281	1.281	0.000	0.000	0.000	0.000
398	A	398	ALA	0	0.024	0.013	13.081	0.818	0.818	0.000	0.000	0.000	0.000
399	A	399	VAL	0	0.015	0.017	15.537	0.957	0.957	0.000	0.000	0.000	0.000
400	A	400	ASN	0	-0.074	-0.048	14.961	1.458	1.458	0.000	0.000	0.000	0.000
401	A	401	GLY	0	-0.024	-0.019	17.936	0.839	0.839	0.000	0.000	0.000	0.000
402	A	402	SER	0	-0.042	-0.031	15.738	-0.658	-0.658	0.000	0.000	0.000	0.000
403	A	403	GLY	0	-0.002	0.019	18.150	0.382	0.382	0.000	0.000	0.000	0.000
404	A	404	PHE	0	-0.018	0.017	16.259	0.033	0.033	0.000	0.000	0.000	0.000
405	A	405	ALA	0	0.056	0.020	21.783	0.358	0.358	0.000	0.000	0.000	0.000
406	A	406	LYS	1	0.827	0.890	24.551	12.353	12.353	0.000	0.000	0.000	0.000
407	A	407	ASN	0	0.009	-0.002	21.048	-0.077	-0.077	0.000	0.000	0.000	0.000
408	A	408	ILE	0	0.019	0.007	24.923	0.223	0.223	0.000	0.000	0.000	0.000
409	A	409	LEU	0	-0.043	-0.015	27.830	0.333	0.333	0.000	0.000	0.000	0.000
410	A	410	ASN	0	-0.034	-0.021	25.800	0.431	0.431	0.000	0.000	0.000	0.000
411	A	411	VAL	0	-0.025	0.002	28.517	0.100	0.100	0.000	0.000	0.000	0.000
412	A	412	ARG	1	0.796	0.871	30.954	8.802	8.802	0.000	0.000	0.000	0.000
413	A	413	THR	0	-0.001	-0.015	34.309	0.062	0.062	0.000	0.000	0.000	0.000
414	A	414	ASP	-1	-0.809	-0.857	37.393	-8.050	-8.050	0.000	0.000	0.000	0.000
415	A	415	GLY	0	0.025	0.008	39.560	-0.095	-0.095	0.000	0.000	0.000	0.000
416	A	416	MET	0	0.033	0.009	40.862	0.150	0.150	0.000	0.000	0.000	0.000
417	A	417	ASN	0	-0.022	-0.012	38.317	-0.237	-0.237	0.000	0.000	0.000	0.000
418	A	418	PRO	0	0.061	0.020	34.903	0.008	0.008	0.000	0.000	0.000	0.000
419	A	419	SER	0	-0.008	0.003	32.888	-0.105	-0.105	0.000	0.000	0.000	0.000
420	A	420	ALA	0	0.021	-0.001	34.758	-0.070	-0.070	0.000	0.000	0.000	0.000
421	A	421	GLN	0	-0.017	-0.014	37.216	-0.040	-0.040	0.000	0.000	0.000	0.000
422	A	422	LEU	0	-0.008	0.013	30.837	-0.011	-0.011	0.000	0.000	0.000	0.000
423	A	423	ILE	0	-0.021	-0.012	32.909	-0.074	-0.074	0.000	0.000	0.000	0.000
424	A	424	VAL	0	0.015	-0.003	35.361	0.010	0.010	0.000	0.000	0.000	0.000
425	A	425	GLN	0	0.039	0.028	35.548	0.018	0.018	0.000	0.000	0.000	0.000
426	A	426	LEU	0	-0.026	-0.007	30.434	-0.057	-0.057	0.000	0.000	0.000	0.000
427	A	427	PHE	0	0.019	0.007	34.249	-0.012	-0.012	0.000	0.000	0.000	0.000
428	A	428	ASP	-1	-0.836	-0.922	37.142	-7.514	-7.514	0.000	0.000	0.000	0.000
429	A	429	ILE	0	-0.026	-0.024	33.475	0.053	0.053	0.000	0.000	0.000	0.000
430	A	430	GLN	0	-0.014	-0.003	34.158	-0.207	-0.207	0.000	0.000	0.000	0.000
431	A	431	ARG	1	0.859	0.938	35.970	7.388	7.388	0.000	0.000	0.000	0.000
432	A	432	GLN	0	-0.005	-0.004	38.839	0.171	0.171	0.000	0.000	0.000	0.000
433	A	433	SER	0	-0.028	-0.008	35.198	0.033	0.033	0.000	0.000	0.000	0.000
434	A	434	ARG	1	0.902	0.950	37.201	7.134	7.134	0.000	0.000	0.000	0.000
435	A	435	THR	0	0.007	0.006	33.543	0.054	0.054	0.000	0.000	0.000	0.000
436	A	436	LEU	0	-0.025	-0.016	36.615	0.136	0.136	0.000	0.000	0.000	0.000
437	A	437	SER	0	-0.095	-0.051	31.804	-0.023	-0.023	0.000	0.000	0.000	0.000
438	A	438	ASP	-1	-0.833	-0.922	33.186	-9.389	-9.389	0.000	0.000	0.000	0.000
439	A	439	LEU	0	0.013	0.001	29.916	-0.383	-0.383	0.000	0.000	0.000	0.000
440	A	440	ASP	-1	-0.795	-0.891	28.256	-11.477	-11.477	0.000	0.000	0.000	0.000
441	A	441	VAL	0	-0.030	-0.014	25.170	0.198	0.198	0.000	0.000	0.000	0.000
442	A	442	VAL	0	-0.024	-0.014	25.163	-0.210	-0.210	0.000	0.000	0.000	0.000
443	A	443	SER	0	-0.031	-0.012	28.368	0.144	0.144	0.000	0.000	0.000	0.000
444	A	444	SER	0	0.078	0.013	32.161	-0.015	-0.015	0.000	0.000	0.000	0.000
445	A	445	GLU	-1	-0.737	-0.826	33.702	-8.742	-8.742	0.000	0.000	0.000	0.000
446	A	446	HIS	0	0.009	0.015	29.951	-0.229	-0.229	0.000	0.000	0.000	0.000
447	A	447	LEU	0	-0.016	-0.022	28.135	-0.091	-0.091	0.000	0.000	0.000	0.000
448	A	448	PHE	0	0.043	0.014	32.003	-0.003	-0.003	0.000	0.000	0.000	0.000
449	A	449	HIS	0	0.040	0.007	35.198	0.289	0.289	0.000	0.000	0.000	0.000
450	A	450	GLN	0	-0.047	-0.030	30.106	0.223	0.223	0.000	0.000	0.000	0.000
451	A	451	ILE	0	0.025	0.021	33.143	0.011	0.011	0.000	0.000	0.000	0.000
452	A	452	LEU	0	-0.026	-0.001	34.798	0.126	0.126	0.000	0.000	0.000	0.000
453	A	453	VAL	0	-0.059	-0.034	34.320	0.194	0.194	0.000	0.000	0.000	0.000
454	A	454	GLY	0	0.036	0.017	35.891	0.019	0.019	0.000	0.000	0.000	0.000
455	A	455	LYS	1	0.812	0.917	27.865	11.092	11.092	0.000	0.000	0.000	0.000
456	A	456	ARG	1	0.917	0.971	31.184	9.509	9.509	0.000	0.000	0.000	0.000
457	A	457	THR	0	-0.031	-0.039	25.502	-0.218	-0.218	0.000	0.000	0.000	0.000
458	A	458	ALA	0	0.013	0.004	23.355	0.258	0.258	0.000	0.000	0.000	0.000
459	A	459	TYR	0	-0.014	-0.033	19.086	0.372	0.372	0.000	0.000	0.000	0.000
460	A	460	GLN	0	0.025	0.024	24.248	0.099	0.099	0.000	0.000	0.000	0.000
461	A	461	ASN	0	-0.025	-0.025	27.783	0.395	0.395	0.000	0.000	0.000	0.000
462	A	462	ALA	0	0.071	0.019	28.946	0.260	0.260	0.000	0.000	0.000	0.000
463	A	463	PHE	0	0.015	0.012	31.974	0.376	0.376	0.000	0.000	0.000	0.000
464	A	464	GLN	0	-0.017	-0.017	33.609	0.118	0.118	0.000	0.000	0.000	0.000
465	A	465	VAL	0	-0.004	0.026	35.442	0.215	0.215	0.000	0.000	0.000	0.000
466	A	466	LYS	1	0.912	0.959	38.007	7.361	7.361	0.000	0.000	0.000	0.000
467	A	467	GLY	0	0.073	0.041	41.628	0.022	0.022	0.000	0.000	0.000	0.000
468	A	468	ASN	0	-0.052	-0.056	41.634	-0.406	-0.406	0.000	0.000	0.000	0.000
469	A	469	ALA	0	0.046	0.018	39.287	0.128	0.128	0.000	0.000	0.000	0.000
470	A	470	THR	0	0.017	-0.002	41.247	-0.042	-0.042	0.000	0.000	0.000	0.000
471	A	471	ASP	-1	-0.890	-0.935	43.464	-6.791	-6.791	0.000	0.000	0.000	0.000
472	A	472	THR	0	-0.074	-0.037	43.088	0.093	0.093	0.000	0.000	0.000	0.000
473	A	473	LYS	1	0.939	0.980	45.540	6.195	6.195	0.000	0.000	0.000	0.000
474	A	474	ILE	0	0.005	-0.003	43.773	-0.067	-0.067	0.000	0.000	0.000	0.000
475	A	475	VAL	0	-0.041	-0.027	46.731	0.199	0.199	0.000	0.000	0.000	0.000
476	A	476	GLY	0	0.044	0.019	47.258	-0.147	-0.147	0.000	0.000	0.000	0.000
477	A	477	PHE	0	-0.052	-0.022	43.787	0.086	0.086	0.000	0.000	0.000	0.000
478	A	478	ASP	-1	-0.865	-0.936	48.967	-6.205	-6.205	0.000	0.000	0.000	0.000
479	A	479	PRO	0	-0.072	-0.055	49.779	-0.045	-0.045	0.000	0.000	0.000	0.000
480	A	480	PRO	-1	-0.933	-0.940	50.659	-5.720	-5.720	0.000	0.000	0.000	0.000

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