FMO DATABASE

FMODB ID: Z967N

Calculation Name: 7E6H-A-Xray547

Preferred Name:

Target Type:

Ligand Name: 2-(2-(2-(2-(2-(2-ethoxyethoxy)ethoxy)ethoxy)ethoxy)ethoxy)ethanol | 2-amino-2-hydroxymethyl-propane-1,3-diol

Ligand 3-letter code: 7PE | TRS

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 7E6H

Chain ID: A

ChEMBL ID:

UniProt ID:

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	484
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-9602844.186346
FMO2-HF: Nuclear repulsion	9410877.430621
FMO2-HF: Total energy	-191966.755726
FMO2-MP2: Total energy	-192531.887682

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.
-187.117	-185.142	0.013	-1.04	-0.948	-0.003

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 : 0.842 / q_NPA : 0.905

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	THR	0	0.013	0.011	3.301	-12.878	-10.903	0.013	-1.040	-0.948	-0.003
4	A	4	GLN	0	-0.015	0.006	5.529	7.889	7.889	0.000	0.000	0.000	0.000
5	A	5	PHE	0	-0.048	-0.029	7.665	1.911	1.911	0.000	0.000	0.000	0.000
6	A	6	ASP	-1	-0.846	-0.933	11.437	-20.843	-20.843	0.000	0.000	0.000	0.000
7	A	7	GLU	-1	-0.877	-0.935	13.721	-15.633	-15.633	0.000	0.000	0.000	0.000
8	A	8	ASN	0	-0.041	-0.036	15.909	0.102	0.102	0.000	0.000	0.000	0.000
9	A	9	THR	0	-0.018	0.022	13.998	0.047	0.047	0.000	0.000	0.000	0.000
10	A	10	VAL	0	0.019	0.008	17.323	1.025	1.025	0.000	0.000	0.000	0.000
11	A	11	ILE	0	0.007	0.006	18.126	-0.541	-0.541	0.000	0.000	0.000	0.000
12	A	12	THR	0	0.004	-0.006	20.765	1.010	1.010	0.000	0.000	0.000	0.000
13	A	13	ILE	0	-0.034	-0.013	23.310	-0.297	-0.297	0.000	0.000	0.000	0.000
14	A	14	PHE	0	0.074	0.035	24.859	0.660	0.660	0.000	0.000	0.000	0.000
15	A	15	GLY	0	-0.003	-0.002	27.498	-0.023	-0.023	0.000	0.000	0.000	0.000
16	A	16	ALA	0	-0.035	0.008	29.673	0.230	0.230	0.000	0.000	0.000	0.000
17	A	17	SER	0	0.010	0.016	30.569	0.028	0.028	0.000	0.000	0.000	0.000
18	A	18	GLY	0	0.028	0.015	32.833	0.330	0.330	0.000	0.000	0.000	0.000
19	A	19	ASP	-1	-0.830	-0.922	32.933	-8.982	-8.982	0.000	0.000	0.000	0.000
20	A	20	LEU	0	0.054	0.040	26.459	0.035	0.035	0.000	0.000	0.000	0.000
21	A	21	SER	0	0.028	0.007	28.010	-0.537	-0.537	0.000	0.000	0.000	0.000
22	A	22	LYS	1	0.874	0.933	28.752	8.910	8.910	0.000	0.000	0.000	0.000
23	A	23	LYS	1	0.851	0.913	31.471	8.864	8.864	0.000	0.000	0.000	0.000
24	A	24	LYS	1	0.885	0.945	26.672	11.091	11.091	0.000	0.000	0.000	0.000
25	A	25	THR	0	0.009	0.010	23.408	-0.359	-0.359	0.000	0.000	0.000	0.000
26	A	26	PHE	0	0.056	0.011	24.573	-0.403	-0.403	0.000	0.000	0.000	0.000
27	A	27	PRO	0	-0.066	-0.036	26.525	-0.144	-0.144	0.000	0.000	0.000	0.000
28	A	28	ALA	0	0.032	0.025	22.352	-0.048	-0.048	0.000	0.000	0.000	0.000
29	A	29	LEU	0	0.001	0.003	20.469	-0.444	-0.444	0.000	0.000	0.000	0.000
30	A	30	PHE	0	-0.005	-0.001	22.976	-0.150	-0.150	0.000	0.000	0.000	0.000
31	A	31	GLY	0	0.025	0.008	24.711	0.035	0.035	0.000	0.000	0.000	0.000
32	A	32	LEU	0	-0.034	-0.024	17.914	-0.107	-0.107	0.000	0.000	0.000	0.000
33	A	33	TYR	0	-0.054	-0.043	21.247	-0.310	-0.310	0.000	0.000	0.000	0.000
34	A	34	ARG	1	0.730	0.859	23.107	11.992	11.992	0.000	0.000	0.000	0.000
35	A	35	GLU	-1	-0.833	-0.907	22.336	-11.840	-11.840	0.000	0.000	0.000	0.000
36	A	36	GLY	0	-0.051	-0.011	21.541	-0.242	-0.242	0.000	0.000	0.000	0.000
37	A	37	TYR	0	-0.044	-0.029	16.137	-1.019	-1.019	0.000	0.000	0.000	0.000
38	A	38	LEU	0	-0.031	-0.017	16.802	-1.112	-1.112	0.000	0.000	0.000	0.000
39	A	39	ASN	0	0.021	0.017	16.525	1.927	1.927	0.000	0.000	0.000	0.000
40	A	40	PRO	0	0.039	0.009	18.947	0.197	0.197	0.000	0.000	0.000	0.000
41	A	41	THR	0	-0.036	-0.010	19.435	0.330	0.330	0.000	0.000	0.000	0.000
42	A	42	THR	0	-0.055	-0.034	19.019	-0.418	-0.418	0.000	0.000	0.000	0.000
43	A	43	LYS	1	0.931	0.979	20.598	12.697	12.697	0.000	0.000	0.000	0.000
44	A	44	ILE	0	0.015	-0.002	22.372	-0.498	-0.498	0.000	0.000	0.000	0.000
45	A	45	ILE	0	-0.003	0.001	24.656	0.666	0.666	0.000	0.000	0.000	0.000
46	A	46	GLY	0	-0.014	-0.022	26.463	-0.302	-0.302	0.000	0.000	0.000	0.000
47	A	47	TYR	0	0.037	0.008	28.604	0.253	0.253	0.000	0.000	0.000	0.000
48	A	48	ALA	0	-0.038	-0.038	30.227	-0.095	-0.095	0.000	0.000	0.000	0.000
49	A	49	ARG	1	1.026	1.033	33.220	9.237	9.237	0.000	0.000	0.000	0.000
50	A	50	SER	0	-0.096	-0.038	36.680	0.365	0.365	0.000	0.000	0.000	0.000
51	A	51	LYS	1	0.995	0.996	37.848	7.670	7.670	0.000	0.000	0.000	0.000
52	A	52	LEU	0	-0.029	0.006	35.752	0.207	0.207	0.000	0.000	0.000	0.000
53	A	53	SER	0	0.026	-0.026	37.894	-0.186	-0.186	0.000	0.000	0.000	0.000
54	A	54	ASN	0	0.046	-0.004	33.767	-0.348	-0.348	0.000	0.000	0.000	0.000
55	A	55	GLU	-1	-0.901	-0.933	35.211	-8.426	-8.426	0.000	0.000	0.000	0.000
56	A	56	ASP	-1	-0.861	-0.905	37.381	-8.123	-8.123	0.000	0.000	0.000	0.000
57	A	57	LEU	0	-0.011	-0.005	30.401	0.011	0.011	0.000	0.000	0.000	0.000
58	A	58	ARG	1	0.905	0.954	32.240	9.501	9.501	0.000	0.000	0.000	0.000
59	A	59	GLU	-1	-0.793	-0.910	34.376	-8.441	-8.441	0.000	0.000	0.000	0.000
60	A	60	LYS	1	0.880	0.940	35.292	8.229	8.229	0.000	0.000	0.000	0.000
61	A	61	VAL	0	0.000	-0.009	30.660	-0.005	-0.005	0.000	0.000	0.000	0.000
62	A	62	LYS	1	0.911	0.960	33.101	8.221	8.221	0.000	0.000	0.000	0.000
63	A	63	PRO	0	-0.059	-0.026	34.632	-0.036	-0.036	0.000	0.000	0.000	0.000
64	A	64	PHE	0	-0.006	0.000	32.593	0.133	0.133	0.000	0.000	0.000	0.000
65	A	65	LEU	0	-0.005	0.021	29.126	-0.358	-0.358	0.000	0.000	0.000	0.000
66	A	66	LYS	1	0.891	0.951	29.111	10.875	10.875	0.000	0.000	0.000	0.000
67	A	67	LYS	1	0.913	0.957	30.140	8.553	8.553	0.000	0.000	0.000	0.000
68	A	68	PRO	0	0.014	0.013	29.570	0.358	0.358	0.000	0.000	0.000	0.000
69	A	69	ASN	0	-0.053	-0.029	30.508	0.316	0.316	0.000	0.000	0.000	0.000
70	A	70	GLY	0	0.005	0.005	34.513	0.266	0.266	0.000	0.000	0.000	0.000
71	A	71	ALA	0	0.026	0.005	36.970	-0.075	-0.075	0.000	0.000	0.000	0.000
72	A	72	LYS	1	0.917	0.959	32.848	9.357	9.357	0.000	0.000	0.000	0.000
73	A	73	ASP	-1	-0.825	-0.926	30.804	-10.269	-10.269	0.000	0.000	0.000	0.000
74	A	74	ASP	-1	-0.773	-0.893	32.483	-8.820	-8.820	0.000	0.000	0.000	0.000
75	A	75	ALA	0	-0.056	-0.014	33.044	-0.026	-0.026	0.000	0.000	0.000	0.000
76	A	76	LYS	1	0.934	0.958	26.199	11.867	11.867	0.000	0.000	0.000	0.000
77	A	77	VAL	0	0.005	0.011	29.439	-0.268	-0.268	0.000	0.000	0.000	0.000
78	A	78	ASN	0	-0.032	-0.030	31.454	-0.067	-0.067	0.000	0.000	0.000	0.000
79	A	79	GLU	-1	-0.855	-0.892	28.223	-11.084	-11.084	0.000	0.000	0.000	0.000
80	A	80	PHE	0	0.058	0.037	24.350	-0.107	-0.107	0.000	0.000	0.000	0.000
81	A	81	LEU	0	-0.040	-0.027	28.255	-0.122	-0.122	0.000	0.000	0.000	0.000
82	A	82	SER	0	-0.089	-0.056	29.893	0.072	0.072	0.000	0.000	0.000	0.000
83	A	83	MET	0	0.007	0.022	22.537	0.131	0.131	0.000	0.000	0.000	0.000
84	A	84	VAL	0	-0.046	0.000	26.797	-0.307	-0.307	0.000	0.000	0.000	0.000
85	A	85	SER	0	-0.064	-0.029	28.558	0.439	0.439	0.000	0.000	0.000	0.000
86	A	86	TYR	0	-0.033	-0.050	29.929	-0.364	-0.364	0.000	0.000	0.000	0.000
87	A	87	HIS	0	-0.007	-0.001	31.252	0.012	0.012	0.000	0.000	0.000	0.000
88	A	88	ALA	0	-0.034	-0.022	32.940	-0.074	-0.074	0.000	0.000	0.000	0.000
89	A	89	GLY	0	0.050	0.015	34.402	0.075	0.075	0.000	0.000	0.000	0.000
90	A	90	PRO	0	-0.035	-0.011	34.653	-0.087	-0.087	0.000	0.000	0.000	0.000
91	A	91	TYR	0	0.013	-0.012	30.863	-0.061	-0.061	0.000	0.000	0.000	0.000
92	A	92	ASP	-1	-0.858	-0.913	31.640	-9.223	-9.223	0.000	0.000	0.000	0.000
93	A	93	SER	0	-0.044	-0.036	34.290	0.006	0.006	0.000	0.000	0.000	0.000
94	A	94	ASP	-1	-0.765	-0.875	31.939	-10.061	-10.061	0.000	0.000	0.000	0.000
95	A	95	GLU	-1	-0.842	-0.893	32.279	-9.167	-9.167	0.000	0.000	0.000	0.000
96	A	96	GLY	0	0.046	0.017	33.380	-0.119	-0.119	0.000	0.000	0.000	0.000
97	A	97	TYR	0	-0.013	-0.026	27.147	-0.466	-0.466	0.000	0.000	0.000	0.000
98	A	98	LEU	0	0.034	0.013	28.944	-0.336	-0.336	0.000	0.000	0.000	0.000
99	A	99	GLU	-1	-0.974	-0.962	31.111	-9.073	-9.073	0.000	0.000	0.000	0.000
100	A	100	LEU	0	0.007	0.003	25.942	-0.110	-0.110	0.000	0.000	0.000	0.000
101	A	101	LYS	1	0.837	0.906	26.428	11.705	11.705	0.000	0.000	0.000	0.000
102	A	102	LYS	1	0.869	0.932	27.127	9.545	9.545	0.000	0.000	0.000	0.000
103	A	103	ILE	0	0.024	0.014	27.494	-0.139	-0.139	0.000	0.000	0.000	0.000
104	A	104	ILE	0	-0.034	-0.019	22.372	-0.227	-0.227	0.000	0.000	0.000	0.000
105	A	105	GLU	-1	-0.805	-0.902	24.185	-12.949	-12.949	0.000	0.000	0.000	0.000
106	A	106	GLU	-1	-0.989	-0.977	25.398	-10.290	-10.290	0.000	0.000	0.000	0.000
107	A	107	PHE	0	-0.006	-0.014	21.425	0.036	0.036	0.000	0.000	0.000	0.000
108	A	108	GLU	-1	-0.789	-0.907	19.109	-16.771	-16.771	0.000	0.000	0.000	0.000
109	A	109	ALA	0	-0.004	-0.005	22.596	-0.250	-0.250	0.000	0.000	0.000	0.000
110	A	110	GLU	-1	-0.978	-0.973	25.016	-11.094	-11.094	0.000	0.000	0.000	0.000
111	A	111	LYS	1	0.837	0.929	21.893	13.503	13.503	0.000	0.000	0.000	0.000
112	A	112	LYS	1	0.801	0.880	19.592	15.319	15.319	0.000	0.000	0.000	0.000
113	A	113	VAL	0	-0.021	-0.011	17.222	-0.979	-0.979	0.000	0.000	0.000	0.000
114	A	114	ASP	-1	-0.836	-0.898	17.249	-15.561	-15.561	0.000	0.000	0.000	0.000
115	A	115	GLU	-1	-0.845	-0.897	10.858	-29.570	-29.570	0.000	0.000	0.000	0.000
116	A	116	PRO	0	-0.035	-0.015	15.069	-0.609	-0.609	0.000	0.000	0.000	0.000
117	A	117	HIS	1	0.810	0.898	11.486	23.414	23.414	0.000	0.000	0.000	0.000
118	A	118	ARG	1	0.875	0.935	15.221	16.618	16.618	0.000	0.000	0.000	0.000
119	A	119	LEU	0	0.003	0.000	15.112	-0.969	-0.969	0.000	0.000	0.000	0.000
120	A	120	PHE	0	0.035	0.009	17.730	1.133	1.133	0.000	0.000	0.000	0.000
121	A	121	TYR	0	0.020	0.003	20.323	-0.212	-0.212	0.000	0.000	0.000	0.000
122	A	122	LEU	0	0.026	0.009	22.012	0.811	0.811	0.000	0.000	0.000	0.000
123	A	123	ALA	0	-0.034	-0.016	24.805	0.114	0.114	0.000	0.000	0.000	0.000
124	A	124	LEU	0	-0.072	-0.044	27.253	0.577	0.577	0.000	0.000	0.000	0.000
125	A	125	PRO	0	0.011	0.012	28.947	-0.204	-0.204	0.000	0.000	0.000	0.000
126	A	126	PRO	0	0.071	0.023	28.122	-0.053	-0.053	0.000	0.000	0.000	0.000
127	A	127	SER	0	-0.019	-0.012	29.114	-0.203	-0.203	0.000	0.000	0.000	0.000
128	A	128	ILE	0	0.003	0.006	30.244	0.139	0.139	0.000	0.000	0.000	0.000
129	A	129	PHE	0	-0.013	-0.004	25.123	-0.277	-0.277	0.000	0.000	0.000	0.000
130	A	130	ILE	0	0.058	0.038	25.452	-0.382	-0.382	0.000	0.000	0.000	0.000
131	A	131	ASP	-1	-0.853	-0.906	27.266	-10.180	-10.180	0.000	0.000	0.000	0.000
132	A	132	VAL	0	-0.023	-0.018	25.155	-0.111	-0.111	0.000	0.000	0.000	0.000
133	A	133	CYS	0	-0.057	-0.032	22.792	-0.564	-0.564	0.000	0.000	0.000	0.000
134	A	134	SER	0	0.011	-0.008	23.835	-0.356	-0.356	0.000	0.000	0.000	0.000
135	A	135	LYS	1	0.819	0.895	26.139	9.942	9.942	0.000	0.000	0.000	0.000
136	A	136	LEU	0	-0.043	-0.029	22.001	-0.021	-0.021	0.000	0.000	0.000	0.000
137	A	137	LYS	1	0.842	0.940	18.595	15.324	15.324	0.000	0.000	0.000	0.000
138	A	138	GLU	-1	-0.894	-0.928	23.164	-10.690	-10.690	0.000	0.000	0.000	0.000
139	A	139	ASN	0	-0.087	-0.068	26.458	0.358	0.358	0.000	0.000	0.000	0.000
140	A	140	LEU	0	-0.060	-0.045	23.260	0.112	0.112	0.000	0.000	0.000	0.000
141	A	141	TYR	0	-0.047	-0.033	15.276	-0.345	-0.345	0.000	0.000	0.000	0.000
142	A	142	THR	0	-0.055	-0.040	17.740	0.658	0.658	0.000	0.000	0.000	0.000
143	A	143	GLU	-1	-0.891	-0.947	15.847	-19.588	-19.588	0.000	0.000	0.000	0.000
144	A	144	SER	0	-0.048	-0.017	15.609	-0.675	-0.675	0.000	0.000	0.000	0.000
145	A	145	GLY	0	0.024	0.001	14.415	-0.194	-0.194	0.000	0.000	0.000	0.000
146	A	146	ILE	0	-0.045	-0.002	9.152	-0.749	-0.749	0.000	0.000	0.000	0.000
147	A	147	GLN	0	0.028	0.017	13.336	1.725	1.725	0.000	0.000	0.000	0.000
148	A	148	ARG	1	0.823	0.907	8.104	31.664	31.664	0.000	0.000	0.000	0.000
149	A	149	VAL	0	0.010	0.005	15.106	1.209	1.209	0.000	0.000	0.000	0.000
150	A	150	ILE	0	-0.026	-0.003	16.681	-0.464	-0.464	0.000	0.000	0.000	0.000
151	A	151	VAL	0	-0.001	0.003	19.100	0.882	0.882	0.000	0.000	0.000	0.000
152	A	152	GLU	-1	-0.888	-0.946	21.348	-12.826	-12.826	0.000	0.000	0.000	0.000
153	A	153	LYS	1	0.875	0.929	23.139	13.259	13.259	0.000	0.000	0.000	0.000
154	A	154	PRO	0	-0.066	-0.040	25.276	0.176	0.176	0.000	0.000	0.000	0.000
155	A	155	PHE	0	-0.020	-0.016	21.793	0.194	0.194	0.000	0.000	0.000	0.000
156	A	156	GLY	0	0.060	0.039	27.470	0.186	0.186	0.000	0.000	0.000	0.000
157	A	157	HIS	0	-0.029	-0.016	30.229	-0.099	-0.099	0.000	0.000	0.000	0.000
158	A	158	ASP	-1	-0.765	-0.855	31.974	-8.926	-8.926	0.000	0.000	0.000	0.000
159	A	159	LEU	0	0.018	0.007	27.892	-0.284	-0.284	0.000	0.000	0.000	0.000
160	A	160	GLN	0	0.009	0.022	29.446	-0.375	-0.375	0.000	0.000	0.000	0.000
161	A	161	SER	0	0.049	-0.004	30.673	-0.286	-0.286	0.000	0.000	0.000	0.000
162	A	162	ALA	0	-0.036	-0.020	26.341	-0.277	-0.277	0.000	0.000	0.000	0.000
163	A	163	THR	0	-0.033	-0.026	25.939	-0.565	-0.565	0.000	0.000	0.000	0.000
164	A	164	GLU	-1	-0.913	-0.959	26.433	-9.604	-9.604	0.000	0.000	0.000	0.000
165	A	165	LEU	0	-0.084	-0.036	25.213	-0.111	-0.111	0.000	0.000	0.000	0.000
166	A	166	GLN	0	0.041	0.014	18.284	-0.213	-0.213	0.000	0.000	0.000	0.000
167	A	167	GLU	-1	-0.956	-0.985	22.605	-11.059	-11.059	0.000	0.000	0.000	0.000
168	A	168	LYS	1	0.900	0.947	24.768	10.082	10.082	0.000	0.000	0.000	0.000
169	A	169	LEU	0	-0.007	0.002	20.333	-0.053	-0.053	0.000	0.000	0.000	0.000
170	A	170	ALA	0	0.021	0.013	18.954	-0.503	-0.503	0.000	0.000	0.000	0.000
171	A	171	PRO	0	-0.031	-0.014	18.775	-0.555	-0.555	0.000	0.000	0.000	0.000
172	A	172	LEU	0	-0.060	-0.016	20.616	-0.179	-0.179	0.000	0.000	0.000	0.000
173	A	173	PHE	0	-0.025	-0.022	16.682	-0.405	-0.405	0.000	0.000	0.000	0.000
174	A	174	SER	0	0.026	-0.002	12.495	-0.108	-0.108	0.000	0.000	0.000	0.000
175	A	175	GLU	-1	-0.715	-0.862	12.019	-18.800	-18.800	0.000	0.000	0.000	0.000
176	A	176	ASP	-1	-0.900	-0.940	7.336	-34.068	-34.068	0.000	0.000	0.000	0.000
177	A	177	GLU	-1	-0.816	-0.875	10.073	-21.871	-21.871	0.000	0.000	0.000	0.000
178	A	178	LEU	0	-0.002	0.004	13.005	0.918	0.918	0.000	0.000	0.000	0.000
179	A	179	PHE	0	-0.046	-0.028	10.219	-0.938	-0.938	0.000	0.000	0.000	0.000
180	A	180	ARG	1	0.764	0.838	15.962	17.728	17.728	0.000	0.000	0.000	0.000
181	A	181	ILE	0	-0.018	-0.010	18.751	-0.320	-0.320	0.000	0.000	0.000	0.000
182	A	182	ASP	-1	-0.725	-0.851	20.084	-12.374	-12.374	0.000	0.000	0.000	0.000
183	A	183	HIS	0	-0.011	-0.014	21.181	-0.601	-0.601	0.000	0.000	0.000	0.000
184	A	184	TYR	0	0.029	-0.018	23.090	0.205	0.205	0.000	0.000	0.000	0.000
185	A	185	LEU	0	-0.003	0.013	17.895	0.083	0.083	0.000	0.000	0.000	0.000
186	A	186	GLY	0	0.044	0.029	18.493	-0.753	-0.753	0.000	0.000	0.000	0.000
187	A	187	LYS	1	0.816	0.923	19.728	12.001	12.001	0.000	0.000	0.000	0.000
188	A	188	GLU	-1	-0.819	-0.908	20.969	-15.329	-15.329	0.000	0.000	0.000	0.000
189	A	189	MET	0	-0.025	-0.008	22.019	-0.370	-0.370	0.000	0.000	0.000	0.000
190	A	190	VAL	0	-0.045	-0.015	21.182	0.236	0.236	0.000	0.000	0.000	0.000
191	A	191	LYS	1	0.913	0.959	16.896	16.357	16.357	0.000	0.000	0.000	0.000
192	A	192	ASN	0	0.004	-0.001	18.760	-0.941	-0.941	0.000	0.000	0.000	0.000
193	A	193	LEU	0	-0.022	0.003	21.161	0.188	0.188	0.000	0.000	0.000	0.000
194	A	194	LEU	0	0.050	0.019	16.512	0.377	0.377	0.000	0.000	0.000	0.000
195	A	195	LEU	0	0.031	0.014	17.444	0.235	0.235	0.000	0.000	0.000	0.000
196	A	196	MET	0	-0.029	0.001	19.939	0.603	0.603	0.000	0.000	0.000	0.000
197	A	197	ARG	1	0.837	0.911	22.525	13.557	13.557	0.000	0.000	0.000	0.000
198	A	198	PHE	0	-0.033	-0.022	19.118	0.339	0.339	0.000	0.000	0.000	0.000
199	A	199	GLY	0	0.010	0.016	21.935	-0.160	-0.160	0.000	0.000	0.000	0.000
200	A	200	ASN	0	-0.054	-0.023	22.436	0.613	0.613	0.000	0.000	0.000	0.000
201	A	201	THR	0	0.034	0.006	26.282	0.003	0.003	0.000	0.000	0.000	0.000
202	A	202	PHE	0	-0.015	-0.015	28.426	0.200	0.200	0.000	0.000	0.000	0.000
203	A	203	LEU	0	0.001	0.021	27.424	0.280	0.280	0.000	0.000	0.000	0.000
204	A	204	ASN	0	0.069	0.019	24.497	-0.277	-0.277	0.000	0.000	0.000	0.000
205	A	205	ALA	0	-0.049	-0.028	27.423	0.038	0.038	0.000	0.000	0.000	0.000
206	A	206	ALA	0	0.025	0.020	30.643	0.260	0.260	0.000	0.000	0.000	0.000
207	A	207	TRP	0	-0.041	-0.022	26.927	0.154	0.154	0.000	0.000	0.000	0.000
208	A	208	ASN	0	0.033	0.010	28.897	-0.122	-0.122	0.000	0.000	0.000	0.000
209	A	209	LYS	1	0.892	0.947	31.564	9.278	9.278	0.000	0.000	0.000	0.000
210	A	210	GLU	-1	-0.838	-0.899	34.184	-8.720	-8.720	0.000	0.000	0.000	0.000
211	A	211	ASN	0	-0.066	-0.041	34.635	0.424	0.424	0.000	0.000	0.000	0.000
212	A	212	ILE	0	-0.032	-0.004	31.344	0.164	0.164	0.000	0.000	0.000	0.000
213	A	213	GLN	0	-0.084	-0.049	35.683	0.156	0.156	0.000	0.000	0.000	0.000
214	A	214	SER	0	-0.021	-0.006	37.333	0.079	0.079	0.000	0.000	0.000	0.000
215	A	215	VAL	0	0.033	0.017	30.993	-0.156	-0.156	0.000	0.000	0.000	0.000
216	A	216	GLN	0	0.057	0.040	34.309	0.151	0.151	0.000	0.000	0.000	0.000
217	A	217	VAL	0	0.010	0.008	29.537	-0.212	-0.212	0.000	0.000	0.000	0.000
218	A	218	VAL	0	-0.033	-0.015	32.765	0.276	0.276	0.000	0.000	0.000	0.000
219	A	219	PHE	0	-0.013	-0.003	32.584	-0.272	-0.272	0.000	0.000	0.000	0.000
220	A	220	LYS	1	0.805	0.896	35.463	7.867	7.867	0.000	0.000	0.000	0.000
221	A	221	GLU	-1	-0.785	-0.882	36.300	-8.934	-8.934	0.000	0.000	0.000	0.000
222	A	222	PRO	0	-0.042	-0.014	39.574	0.147	0.147	0.000	0.000	0.000	0.000
223	A	223	PHE	0	0.000	0.003	37.501	0.205	0.205	0.000	0.000	0.000	0.000
224	A	224	GLY	0	0.004	0.008	42.536	-0.120	-0.120	0.000	0.000	0.000	0.000
225	A	225	THR	0	-0.053	-0.040	41.489	-0.220	-0.220	0.000	0.000	0.000	0.000
226	A	226	GLU	-1	-0.757	-0.867	43.722	-7.003	-7.003	0.000	0.000	0.000	0.000
227	A	227	GLY	0	-0.009	0.007	45.901	-0.075	-0.075	0.000	0.000	0.000	0.000
228	A	228	ARG	1	0.859	0.920	38.768	7.965	7.965	0.000	0.000	0.000	0.000
229	A	229	GLY	0	0.082	0.047	43.285	-0.173	-0.173	0.000	0.000	0.000	0.000
230	A	230	GLY	0	0.048	0.024	44.358	-0.107	-0.107	0.000	0.000	0.000	0.000
231	A	231	TYR	0	-0.080	-0.043	40.245	-0.132	-0.132	0.000	0.000	0.000	0.000
232	A	232	PHE	0	0.000	-0.015	38.034	-0.164	-0.164	0.000	0.000	0.000	0.000
233	A	233	ASP	-1	-0.762	-0.834	41.006	-7.070	-7.070	0.000	0.000	0.000	0.000
234	A	234	SER	0	-0.031	-0.003	40.218	-0.019	-0.019	0.000	0.000	0.000	0.000
235	A	235	ILE	0	-0.070	-0.022	35.510	-0.223	-0.223	0.000	0.000	0.000	0.000
236	A	236	GLY	0	0.115	0.055	37.743	-0.069	-0.069	0.000	0.000	0.000	0.000
237	A	237	ILE	0	-0.037	-0.037	36.893	-0.283	-0.283	0.000	0.000	0.000	0.000
238	A	238	ILE	0	0.031	0.002	34.894	-0.295	-0.295	0.000	0.000	0.000	0.000
239	A	239	ARG	1	0.739	0.822	32.960	8.315	8.315	0.000	0.000	0.000	0.000
240	A	240	ASP	-1	-0.883	-0.927	32.075	-9.457	-9.457	0.000	0.000	0.000	0.000
241	A	241	VAL	0	-0.023	-0.011	31.100	-0.329	-0.329	0.000	0.000	0.000	0.000
242	A	242	MET	0	-0.033	0.000	30.625	-0.223	-0.223	0.000	0.000	0.000	0.000
243	A	243	GLN	0	0.010	0.001	27.035	-0.344	-0.344	0.000	0.000	0.000	0.000
244	A	244	ASN	0	0.016	0.006	26.620	-0.328	-0.328	0.000	0.000	0.000	0.000
245	A	245	HIS	0	-0.041	-0.048	25.501	-0.165	-0.165	0.000	0.000	0.000	0.000
246	A	246	LEU	0	-0.035	-0.035	26.539	-0.303	-0.303	0.000	0.000	0.000	0.000
247	A	247	LEU	0	0.062	0.041	26.104	-0.054	-0.054	0.000	0.000	0.000	0.000
248	A	248	GLN	0	-0.004	-0.004	20.628	-0.746	-0.746	0.000	0.000	0.000	0.000
249	A	249	VAL	0	-0.015	-0.010	23.244	-0.370	-0.370	0.000	0.000	0.000	0.000
250	A	250	LEU	0	0.029	0.012	25.370	-0.107	-0.107	0.000	0.000	0.000	0.000
251	A	251	THR	0	0.050	0.043	21.075	0.129	0.129	0.000	0.000	0.000	0.000
252	A	252	LEU	0	-0.008	-0.005	18.737	-0.292	-0.292	0.000	0.000	0.000	0.000
253	A	253	LEU	0	-0.031	-0.012	22.083	-0.093	-0.093	0.000	0.000	0.000	0.000
254	A	254	THR	0	-0.016	-0.025	24.745	0.200	0.200	0.000	0.000	0.000	0.000
255	A	255	MET	0	0.005	0.033	16.608	0.149	0.149	0.000	0.000	0.000	0.000
256	A	256	GLU	-1	-0.785	-0.867	20.656	-12.036	-12.036	0.000	0.000	0.000	0.000
257	A	257	ARG	1	0.844	0.915	17.663	13.982	13.982	0.000	0.000	0.000	0.000
258	A	258	PRO	0	0.014	0.005	13.518	0.191	0.191	0.000	0.000	0.000	0.000
259	A	259	VAL	0	-0.001	-0.002	12.989	-0.117	-0.117	0.000	0.000	0.000	0.000
260	A	260	SER	0	-0.006	0.008	8.478	-0.176	-0.176	0.000	0.000	0.000	0.000
261	A	261	PHE	0	-0.009	-0.015	8.202	1.042	1.042	0.000	0.000	0.000	0.000
262	A	262	ASP	-1	-0.863	-0.913	5.245	-43.273	-43.273	0.000	0.000	0.000	0.000
263	A	263	PRO	0	0.019	-0.004	5.584	3.419	3.419	0.000	0.000	0.000	0.000
264	A	264	GLU	-1	-0.743	-0.852	7.769	-22.525	-22.525	0.000	0.000	0.000	0.000
265	A	265	SER	0	-0.006	-0.008	9.602	2.585	2.585	0.000	0.000	0.000	0.000
266	A	266	VAL	0	-0.051	-0.023	11.282	2.251	2.251	0.000	0.000	0.000	0.000
267	A	267	ARG	1	0.810	0.884	11.314	24.753	24.753	0.000	0.000	0.000	0.000
268	A	268	ASP	-1	-0.810	-0.889	12.504	-19.076	-19.076	0.000	0.000	0.000	0.000
269	A	269	GLU	-1	-0.835	-0.917	15.261	-14.205	-14.205	0.000	0.000	0.000	0.000
270	A	270	LYS	1	0.802	0.892	16.702	18.035	18.035	0.000	0.000	0.000	0.000
271	A	271	VAL	0	-0.008	0.003	17.307	1.055	1.055	0.000	0.000	0.000	0.000
272	A	272	LYS	1	0.813	0.891	19.310	15.269	15.269	0.000	0.000	0.000	0.000
273	A	273	VAL	0	-0.031	-0.016	21.186	0.653	0.653	0.000	0.000	0.000	0.000
274	A	274	LEU	0	-0.006	-0.001	21.686	0.587	0.587	0.000	0.000	0.000	0.000
275	A	275	LYS	1	0.922	0.955	20.458	13.831	13.831	0.000	0.000	0.000	0.000
276	A	276	ALA	0	-0.001	0.016	25.290	0.352	0.352	0.000	0.000	0.000	0.000
277	A	277	PHE	0	-0.029	-0.013	26.502	0.402	0.402	0.000	0.000	0.000	0.000
278	A	278	SER	0	-0.043	-0.017	29.902	0.160	0.160	0.000	0.000	0.000	0.000
279	A	279	PRO	0	-0.012	-0.023	33.274	-0.117	-0.117	0.000	0.000	0.000	0.000
280	A	280	ILE	0	-0.011	0.002	33.547	0.110	0.110	0.000	0.000	0.000	0.000
281	A	281	ASP	-1	-0.848	-0.920	36.459	-7.275	-7.275	0.000	0.000	0.000	0.000
282	A	282	HIS	0	-0.036	-0.040	39.552	-0.217	-0.217	0.000	0.000	0.000	0.000
283	A	283	ASP	-1	-0.882	-0.934	42.265	-6.664	-6.664	0.000	0.000	0.000	0.000
284	A	284	ASP	-1	-0.826	-0.879	40.539	-7.624	-7.624	0.000	0.000	0.000	0.000
285	A	285	ILE	0	-0.048	-0.041	40.254	-0.272	-0.272	0.000	0.000	0.000	0.000
286	A	286	LEU	0	-0.072	-0.020	42.468	0.222	0.222	0.000	0.000	0.000	0.000
287	A	287	ILE	0	0.029	0.015	41.223	-0.182	-0.182	0.000	0.000	0.000	0.000
288	A	288	GLY	0	0.028	-0.003	44.501	0.212	0.212	0.000	0.000	0.000	0.000
289	A	289	GLN	0	-0.017	-0.037	45.117	-0.075	-0.075	0.000	0.000	0.000	0.000
290	A	290	TYR	0	-0.007	0.022	45.110	0.078	0.078	0.000	0.000	0.000	0.000
291	A	291	GLY	0	0.063	0.019	48.600	0.062	0.062	0.000	0.000	0.000	0.000
292	A	292	ARG	1	0.850	0.878	51.837	5.565	5.565	0.000	0.000	0.000	0.000
293	A	293	SER	0	-0.022	0.002	52.669	0.019	0.019	0.000	0.000	0.000	0.000
294	A	294	VAL	0	0.015	-0.004	54.113	0.095	0.095	0.000	0.000	0.000	0.000
295	A	295	ASP	-1	-0.871	-0.895	55.496	-5.677	-5.677	0.000	0.000	0.000	0.000
296	A	296	GLY	0	-0.024	-0.003	57.286	0.080	0.080	0.000	0.000	0.000	0.000
297	A	297	SER	0	-0.115	-0.100	54.489	-0.078	-0.078	0.000	0.000	0.000	0.000
298	A	298	LYS	1	0.876	0.941	49.607	6.212	6.212	0.000	0.000	0.000	0.000
299	A	299	PRO	0	0.033	0.027	50.387	0.100	0.100	0.000	0.000	0.000	0.000
300	A	300	SER	0	-0.062	-0.065	51.232	-0.102	-0.102	0.000	0.000	0.000	0.000
301	A	301	TYR	0	-0.023	-0.057	44.803	-0.070	-0.070	0.000	0.000	0.000	0.000
302	A	302	LEU	0	0.044	0.018	49.400	-0.033	-0.033	0.000	0.000	0.000	0.000
303	A	303	ASP	-1	-0.794	-0.831	52.490	-5.740	-5.740	0.000	0.000	0.000	0.000
304	A	304	ASP	-1	-0.812	-0.920	47.927	-6.760	-6.760	0.000	0.000	0.000	0.000
305	A	305	GLU	-1	-0.927	-0.964	51.128	-6.119	-6.119	0.000	0.000	0.000	0.000
306	A	306	THR	0	-0.087	-0.041	47.295	-0.003	-0.003	0.000	0.000	0.000	0.000
307	A	307	VAL	0	-0.072	-0.015	47.517	-0.158	-0.158	0.000	0.000	0.000	0.000
308	A	308	LYS	1	0.897	0.943	46.830	6.931	6.931	0.000	0.000	0.000	0.000
309	A	309	GLU	-1	-0.937	-0.979	52.287	-5.617	-5.617	0.000	0.000	0.000	0.000
310	A	310	ASP	-1	-0.916	-0.959	52.742	-6.100	-6.100	0.000	0.000	0.000	0.000
311	A	311	SER	0	-0.061	-0.049	47.555	-0.105	-0.105	0.000	0.000	0.000	0.000
312	A	312	LYS	1	0.911	0.952	47.383	6.443	6.443	0.000	0.000	0.000	0.000
313	A	313	CYS	0	-0.034	0.011	43.526	-0.202	-0.202	0.000	0.000	0.000	0.000
314	A	314	VAL	0	0.043	0.032	41.593	0.107	0.107	0.000	0.000	0.000	0.000
315	A	315	THR	0	-0.001	-0.022	41.477	-0.164	-0.164	0.000	0.000	0.000	0.000
316	A	316	PHE	0	-0.032	-0.025	41.445	-0.148	-0.148	0.000	0.000	0.000	0.000
317	A	317	ALA	0	0.037	0.008	38.790	0.136	0.136	0.000	0.000	0.000	0.000
318	A	318	ALA	0	-0.049	-0.019	38.931	-0.217	-0.217	0.000	0.000	0.000	0.000
319	A	319	ILE	0	0.044	0.018	35.853	0.174	0.174	0.000	0.000	0.000	0.000
320	A	320	GLY	0	0.024	0.024	36.887	-0.191	-0.191	0.000	0.000	0.000	0.000
321	A	321	PHE	0	-0.005	-0.018	32.823	-0.135	-0.135	0.000	0.000	0.000	0.000
322	A	322	LYS	1	0.921	0.953	34.334	8.261	8.261	0.000	0.000	0.000	0.000
323	A	323	ILE	0	0.021	0.013	27.817	-0.164	-0.164	0.000	0.000	0.000	0.000
324	A	324	ALA	0	0.023	0.020	31.133	0.145	0.145	0.000	0.000	0.000	0.000
325	A	325	ASN	0	0.017	-0.009	26.093	0.082	0.082	0.000	0.000	0.000	0.000
326	A	326	GLU	-1	-0.911	-0.960	29.446	-9.539	-9.539	0.000	0.000	0.000	0.000
327	A	327	ARG	1	0.765	0.868	24.889	11.941	11.941	0.000	0.000	0.000	0.000
328	A	328	TRP	0	-0.012	-0.039	26.543	0.317	0.317	0.000	0.000	0.000	0.000
329	A	329	ASP	-1	-0.845	-0.910	31.691	-8.312	-8.312	0.000	0.000	0.000	0.000
330	A	330	GLY	0	-0.006	-0.004	34.556	0.110	0.110	0.000	0.000	0.000	0.000
331	A	331	VAL	0	-0.061	-0.028	33.911	0.228	0.228	0.000	0.000	0.000	0.000
332	A	332	PRO	0	-0.052	-0.012	35.866	-0.107	-0.107	0.000	0.000	0.000	0.000
333	A	333	ILE	0	0.017	0.012	31.124	-0.117	-0.117	0.000	0.000	0.000	0.000
334	A	334	VAL	0	-0.008	-0.004	35.022	0.198	0.198	0.000	0.000	0.000	0.000
335	A	335	MET	0	-0.048	0.004	30.906	-0.326	-0.326	0.000	0.000	0.000	0.000
336	A	336	ARG	1	0.885	0.926	34.667	8.322	8.322	0.000	0.000	0.000	0.000
337	A	337	ALA	0	0.033	0.012	35.412	-0.161	-0.161	0.000	0.000	0.000	0.000
338	A	338	GLY	0	-0.003	-0.006	37.447	0.200	0.200	0.000	0.000	0.000	0.000
339	A	339	LYS	1	0.852	0.926	36.706	8.563	8.563	0.000	0.000	0.000	0.000
340	A	340	ALA	0	0.004	0.018	41.413	0.162	0.162	0.000	0.000	0.000	0.000
341	A	341	LEU	0	0.016	0.019	41.164	0.170	0.170	0.000	0.000	0.000	0.000
342	A	342	ASN	0	0.031	0.006	44.524	-0.028	-0.028	0.000	0.000	0.000	0.000
343	A	343	GLU	-1	-0.860	-0.933	40.506	-7.713	-7.713	0.000	0.000	0.000	0.000
344	A	344	GLY	0	0.017	0.018	38.804	-0.050	-0.050	0.000	0.000	0.000	0.000
345	A	345	LYS	1	0.774	0.892	35.848	8.096	8.096	0.000	0.000	0.000	0.000
346	A	346	VAL	0	0.013	0.009	30.126	-0.024	-0.024	0.000	0.000	0.000	0.000
347	A	347	GLU	-1	-0.813	-0.912	32.564	-8.621	-8.621	0.000	0.000	0.000	0.000
348	A	348	ILE	0	0.030	0.028	27.614	0.024	0.024	0.000	0.000	0.000	0.000
349	A	349	ARG	1	0.820	0.891	32.279	8.356	8.356	0.000	0.000	0.000	0.000
350	A	350	ILE	0	0.035	0.024	30.054	0.016	0.016	0.000	0.000	0.000	0.000
351	A	351	GLN	0	-0.019	-0.009	34.630	0.119	0.119	0.000	0.000	0.000	0.000
352	A	352	PHE	0	-0.002	-0.007	32.696	-0.085	-0.085	0.000	0.000	0.000	0.000
353	A	353	ARG	1	0.878	0.938	37.898	8.298	8.298	0.000	0.000	0.000	0.000
354	A	354	ARG	1	0.855	0.939	41.040	7.196	7.196	0.000	0.000	0.000	0.000
355	A	355	VAL	0	-0.018	-0.010	43.776	-0.013	-0.013	0.000	0.000	0.000	0.000
356	A	356	ALA	0	0.031	0.006	45.682	0.089	0.089	0.000	0.000	0.000	0.000
357	A	357	SER	0	-0.003	-0.002	48.866	0.147	0.147	0.000	0.000	0.000	0.000
358	A	358	GLY	0	0.041	0.013	49.908	-0.124	-0.124	0.000	0.000	0.000	0.000
359	A	359	MET	0	-0.064	-0.022	51.471	0.061	0.061	0.000	0.000	0.000	0.000
360	A	360	PHE	0	0.024	0.006	48.112	0.041	0.041	0.000	0.000	0.000	0.000
361	A	361	THR	0	-0.076	-0.045	47.988	-0.135	-0.135	0.000	0.000	0.000	0.000
362	A	362	ASP	-1	-0.847	-0.917	49.701	-6.139	-6.139	0.000	0.000	0.000	0.000
363	A	363	ILE	0	-0.061	-0.018	46.439	-0.028	-0.028	0.000	0.000	0.000	0.000
364	A	364	PRO	0	0.035	0.012	46.203	-0.078	-0.078	0.000	0.000	0.000	0.000
365	A	365	ASN	0	-0.007	-0.009	41.984	0.064	0.064	0.000	0.000	0.000	0.000
366	A	366	ASN	0	0.017	0.022	38.735	0.177	0.177	0.000	0.000	0.000	0.000
367	A	367	GLU	-1	-0.820	-0.893	37.814	-7.937	-7.937	0.000	0.000	0.000	0.000
368	A	368	LEU	0	-0.001	0.014	30.135	-0.018	-0.018	0.000	0.000	0.000	0.000
369	A	369	VAL	0	-0.005	0.000	34.368	-0.025	-0.025	0.000	0.000	0.000	0.000
370	A	370	ILE	0	0.038	0.013	27.767	-0.142	-0.142	0.000	0.000	0.000	0.000
371	A	371	ARG	1	0.812	0.905	31.226	8.697	8.697	0.000	0.000	0.000	0.000
372	A	372	ILE	0	0.008	-0.004	26.787	-0.245	-0.245	0.000	0.000	0.000	0.000
373	A	373	GLN	0	0.023	0.006	28.968	-0.519	-0.519	0.000	0.000	0.000	0.000
374	A	374	PRO	0	-0.033	-0.014	31.047	-0.010	-0.010	0.000	0.000	0.000	0.000
375	A	375	ASN	0	0.001	-0.008	33.414	-0.016	-0.016	0.000	0.000	0.000	0.000
376	A	376	GLU	-1	-0.847	-0.908	28.479	-10.545	-10.545	0.000	0.000	0.000	0.000
377	A	377	ALA	0	-0.014	-0.010	30.652	-0.051	-0.051	0.000	0.000	0.000	0.000
378	A	378	ILE	0	-0.047	-0.014	27.407	-0.153	-0.153	0.000	0.000	0.000	0.000
379	A	379	TYR	0	0.029	0.021	31.905	0.132	0.132	0.000	0.000	0.000	0.000
380	A	380	LEU	0	-0.008	-0.004	32.873	-0.120	-0.120	0.000	0.000	0.000	0.000
381	A	381	LYS	1	0.942	0.995	36.704	7.346	7.346	0.000	0.000	0.000	0.000
382	A	382	CYS	0	-0.016	-0.018	38.895	-0.140	-0.140	0.000	0.000	0.000	0.000
383	A	383	ASN	0	0.008	-0.008	41.291	0.325	0.325	0.000	0.000	0.000	0.000
384	A	384	ALA	0	0.026	0.021	44.143	-0.124	-0.124	0.000	0.000	0.000	0.000
385	A	385	LYS	1	0.847	0.938	46.649	6.111	6.111	0.000	0.000	0.000	0.000
386	A	386	THR	0	0.000	-0.006	50.055	-0.064	-0.064	0.000	0.000	0.000	0.000
387	A	387	PRO	0	-0.017	-0.008	50.410	0.067	0.067	0.000	0.000	0.000	0.000
388	A	388	GLY	0	-0.003	0.005	52.932	0.109	0.109	0.000	0.000	0.000	0.000
389	A	389	LEU	0	0.004	-0.023	56.092	-0.053	-0.053	0.000	0.000	0.000	0.000
390	A	390	ALA	0	0.011	0.029	56.591	0.041	0.041	0.000	0.000	0.000	0.000
391	A	391	ASN	0	-0.012	-0.034	54.979	-0.165	-0.165	0.000	0.000	0.000	0.000
392	A	392	GLU	-1	-0.834	-0.907	53.973	-5.704	-5.704	0.000	0.000	0.000	0.000
393	A	393	ASN	0	-0.015	-0.007	47.734	-0.149	-0.149	0.000	0.000	0.000	0.000
394	A	394	GLN	0	0.000	0.003	48.179	0.209	0.209	0.000	0.000	0.000	0.000
395	A	395	THR	0	-0.005	-0.012	45.518	-0.089	-0.089	0.000	0.000	0.000	0.000
396	A	396	THR	0	-0.068	-0.035	42.564	0.129	0.129	0.000	0.000	0.000	0.000
397	A	397	GLU	-1	-0.915	-0.951	40.358	-7.902	-7.902	0.000	0.000	0.000	0.000
398	A	398	LEU	0	-0.056	-0.033	37.176	0.066	0.066	0.000	0.000	0.000	0.000
399	A	399	ASP	-1	-0.846	-0.939	36.464	-8.404	-8.404	0.000	0.000	0.000	0.000
400	A	400	LEU	0	-0.045	-0.019	30.653	-0.083	-0.083	0.000	0.000	0.000	0.000
401	A	401	THR	0	0.038	0.000	31.892	-0.245	-0.245	0.000	0.000	0.000	0.000
402	A	402	TYR	0	0.039	0.007	26.035	0.100	0.100	0.000	0.000	0.000	0.000
403	A	403	SER	0	0.008	0.018	29.859	-0.077	-0.077	0.000	0.000	0.000	0.000
404	A	404	GLU	-1	-0.861	-0.907	31.749	-9.656	-9.656	0.000	0.000	0.000	0.000
405	A	405	ARG	1	0.852	0.899	27.873	10.164	10.164	0.000	0.000	0.000	0.000
406	A	406	TYR	0	0.018	-0.015	24.692	-0.366	-0.366	0.000	0.000	0.000	0.000
407	A	407	LYS	1	0.926	0.977	28.204	8.846	8.846	0.000	0.000	0.000	0.000
408	A	408	ASN	0	-0.082	-0.038	28.686	0.463	0.463	0.000	0.000	0.000	0.000
409	A	409	TYR	0	-0.020	-0.008	22.822	-0.093	-0.093	0.000	0.000	0.000	0.000
410	A	410	TRP	0	0.021	0.025	20.899	0.606	0.606	0.000	0.000	0.000	0.000
411	A	411	ILE	0	-0.009	-0.003	22.462	-0.596	-0.596	0.000	0.000	0.000	0.000
412	A	412	PRO	0	-0.035	-0.003	19.357	0.421	0.421	0.000	0.000	0.000	0.000
413	A	413	GLU	-1	-0.882	-0.961	22.555	-11.195	-11.195	0.000	0.000	0.000	0.000
414	A	414	ALA	0	-0.033	-0.016	21.465	-0.639	-0.639	0.000	0.000	0.000	0.000
415	A	415	TYR	0	0.034	-0.006	20.194	-0.708	-0.708	0.000	0.000	0.000	0.000
416	A	416	GLU	-1	-0.825	-0.903	19.903	-13.623	-13.623	0.000	0.000	0.000	0.000
417	A	417	SER	0	0.010	0.006	16.463	-0.692	-0.692	0.000	0.000	0.000	0.000
418	A	418	LEU	0	0.012	0.011	15.716	-1.018	-1.018	0.000	0.000	0.000	0.000
419	A	419	ILE	0	-0.011	-0.006	15.349	-1.007	-1.007	0.000	0.000	0.000	0.000
420	A	420	ARG	1	0.952	0.988	12.445	21.941	21.941	0.000	0.000	0.000	0.000
421	A	421	ASP	-1	-0.822	-0.910	11.289	-23.978	-23.978	0.000	0.000	0.000	0.000
422	A	422	ALA	0	0.021	0.010	10.388	-2.841	-2.841	0.000	0.000	0.000	0.000
423	A	423	LEU	0	-0.021	0.001	11.501	-1.382	-1.382	0.000	0.000	0.000	0.000
424	A	424	LEU	0	-0.053	-0.035	7.748	-1.953	-1.953	0.000	0.000	0.000	0.000
425	A	425	GLY	0	-0.003	0.004	6.543	-6.242	-6.242	0.000	0.000	0.000	0.000
426	A	426	ASP	-1	-0.859	-0.906	7.378	-34.687	-34.687	0.000	0.000	0.000	0.000
427	A	427	HIS	1	0.921	0.953	8.138	32.287	32.287	0.000	0.000	0.000	0.000
428	A	428	SER	0	-0.033	-0.040	10.045	2.529	2.529	0.000	0.000	0.000	0.000
429	A	429	ASN	0	-0.122	-0.069	12.254	2.029	2.029	0.000	0.000	0.000	0.000
430	A	430	PHE	0	-0.027	-0.021	12.888	1.385	1.385	0.000	0.000	0.000	0.000
431	A	431	VAL	0	-0.048	-0.008	15.590	-0.451	-0.451	0.000	0.000	0.000	0.000
432	A	432	ARG	1	0.742	0.824	11.992	19.839	19.839	0.000	0.000	0.000	0.000
433	A	433	ASP	-1	-0.819	-0.923	16.554	-15.471	-15.471	0.000	0.000	0.000	0.000
434	A	434	ASP	-1	-0.766	-0.864	17.018	-15.964	-15.964	0.000	0.000	0.000	0.000
435	A	435	GLU	-1	-0.778	-0.870	17.632	-16.089	-16.089	0.000	0.000	0.000	0.000
436	A	436	LEU	0	-0.016	0.009	20.192	0.711	0.711	0.000	0.000	0.000	0.000
437	A	437	ASP	-1	-0.797	-0.877	22.256	-11.163	-11.163	0.000	0.000	0.000	0.000
438	A	438	VAL	0	-0.010	-0.013	23.023	0.596	0.596	0.000	0.000	0.000	0.000
439	A	439	SER	0	-0.018	-0.022	23.951	0.560	0.560	0.000	0.000	0.000	0.000
440	A	440	TRP	0	0.014	0.012	26.167	0.626	0.626	0.000	0.000	0.000	0.000
441	A	441	LYS	1	0.796	0.886	25.750	11.660	11.660	0.000	0.000	0.000	0.000
442	A	442	LEU	0	-0.031	0.004	29.081	0.362	0.362	0.000	0.000	0.000	0.000
443	A	443	PHE	0	0.042	-0.005	30.369	0.314	0.314	0.000	0.000	0.000	0.000
444	A	444	THR	0	-0.005	-0.016	31.750	0.269	0.269	0.000	0.000	0.000	0.000
445	A	445	PRO	0	-0.043	-0.016	33.835	0.260	0.260	0.000	0.000	0.000	0.000
446	A	446	LEU	0	0.063	0.036	36.546	0.222	0.222	0.000	0.000	0.000	0.000
447	A	447	LEU	0	-0.034	-0.014	34.361	0.184	0.184	0.000	0.000	0.000	0.000
448	A	448	ASN	0	0.009	-0.007	37.360	0.152	0.152	0.000	0.000	0.000	0.000
449	A	449	TYR	0	-0.035	-0.006	40.150	0.239	0.239	0.000	0.000	0.000	0.000
450	A	450	LEU	0	-0.020	-0.025	40.353	0.194	0.194	0.000	0.000	0.000	0.000
451	A	451	GLU	-1	-0.824	-0.877	39.907	-7.970	-7.970	0.000	0.000	0.000	0.000
452	A	452	GLY	0	0.025	0.032	43.718	0.065	0.065	0.000	0.000	0.000	0.000
453	A	453	PRO	0	-0.030	-0.024	45.814	0.061	0.061	0.000	0.000	0.000	0.000
454	A	454	ASP	-1	-0.958	-0.984	49.514	-6.060	-6.060	0.000	0.000	0.000	0.000
455	A	455	GLY	0	0.016	0.033	46.913	-0.030	-0.030	0.000	0.000	0.000	0.000
456	A	456	PRO	0	-0.032	-0.021	46.072	0.144	0.144	0.000	0.000	0.000	0.000
457	A	457	GLN	0	-0.011	0.003	48.418	-0.044	-0.044	0.000	0.000	0.000	0.000
458	A	458	PRO	0	-0.034	-0.003	46.610	0.008	0.008	0.000	0.000	0.000	0.000
459	A	459	LYS	1	0.880	0.936	48.561	6.614	6.614	0.000	0.000	0.000	0.000
460	A	460	ILE	0	0.030	0.010	49.535	-0.119	-0.119	0.000	0.000	0.000	0.000
461	A	461	TYR	0	-0.033	-0.021	44.399	0.071	0.071	0.000	0.000	0.000	0.000
462	A	462	PRO	0	0.005	0.017	50.523	-0.048	-0.048	0.000	0.000	0.000	0.000
463	A	463	TYR	0	-0.014	-0.054	46.750	-0.127	-0.127	0.000	0.000	0.000	0.000
464	A	464	GLY	0	-0.023	-0.011	47.515	0.122	0.122	0.000	0.000	0.000	0.000
465	A	465	CYS	0	-0.064	-0.005	47.724	-0.007	-0.007	0.000	0.000	0.000	0.000
466	A	466	ARG	1	0.921	0.939	45.725	6.603	6.603	0.000	0.000	0.000	0.000
467	A	467	SER	0	-0.002	-0.019	44.916	-0.226	-0.226	0.000	0.000	0.000	0.000
468	A	468	PRO	0	0.018	0.017	45.329	0.154	0.154	0.000	0.000	0.000	0.000
469	A	469	ASP	-1	-0.860	-0.920	48.273	-6.125	-6.125	0.000	0.000	0.000	0.000
470	A	470	GLY	0	0.057	0.030	49.475	-0.073	-0.073	0.000	0.000	0.000	0.000
471	A	471	LEU	0	-0.062	-0.020	42.196	-0.123	-0.123	0.000	0.000	0.000	0.000
472	A	472	VAL	0	0.001	-0.017	45.254	-0.122	-0.122	0.000	0.000	0.000	0.000
473	A	473	GLU	-1	-0.887	-0.946	47.016	-6.224	-6.224	0.000	0.000	0.000	0.000
474	A	474	PHE	0	0.030	0.020	40.344	-0.067	-0.067	0.000	0.000	0.000	0.000
475	A	475	LEU	0	-0.020	-0.019	40.351	-0.166	-0.166	0.000	0.000	0.000	0.000
476	A	476	ALA	0	-0.020	-0.004	43.162	-0.104	-0.104	0.000	0.000	0.000	0.000
477	A	477	ASP	-1	-0.964	-0.973	45.340	-6.866	-6.866	0.000	0.000	0.000	0.000
478	A	478	HIS	1	0.750	0.854	39.311	7.482	7.482	0.000	0.000	0.000	0.000
479	A	479	GLY	0	0.046	0.023	40.406	-0.225	-0.225	0.000	0.000	0.000	0.000
480	A	480	TYR	0	-0.096	-0.063	40.212	-0.026	-0.026	0.000	0.000	0.000	0.000
481	A	481	THR	0	-0.004	-0.007	42.567	0.221	0.221	0.000	0.000	0.000	0.000
482	A	482	PHE	0	-0.005	-0.005	45.120	-0.092	-0.092	0.000	0.000	0.000	0.000
483	A	483	SER	0	-0.022	-0.014	45.833	0.064	0.064	0.000	0.000	0.000	0.000
484	A	484	LYS	0	0.061	0.038	48.482	-0.733	-0.733	0.000	0.000	0.000	0.000

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