FMO DATABASE

FMODB ID: 2RR7R

Calculation Name: 3VZ0-A-Xray547

Preferred Name:

Target Type:

Ligand Name: nonaethylene glycol

Ligand 3-letter code: 2PE

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 3VZ0

Chain ID: A

ChEMBL ID:

UniProt ID: Q5FTL8

Base Structure: X-ray

Registration Date: 2025-10-04

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	456
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-8311136.333831
FMO2-HF: Nuclear repulsion	8137135.837078
FMO2-HF: Total energy	-174000.496753
FMO2-MP2: Total energy	-174509.573279

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.
-114.956	-112.299	0.039	-1.452	-1.244	-0.007

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 : 0.863 / q_NPA : 0.910

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	VAL	0	0.013	-0.005	3.170	-11.652	-9.034	0.040	-1.449	-1.209	-0.007
20	A	20	LEU	0	-0.041	-0.022	4.546	-0.264	-0.225	-0.001	-0.003	-0.035	0.000
4	A	4	TYR	0	0.007	0.001	5.879	4.518	4.518	0.000	0.000	0.000	0.000
5	A	5	GLN	0	-0.019	-0.030	9.116	1.745	1.745	0.000	0.000	0.000	0.000
6	A	6	THR	0	0.009	0.007	11.695	0.174	0.174	0.000	0.000	0.000	0.000
7	A	7	LEU	0	-0.036	-0.012	11.404	0.413	0.413	0.000	0.000	0.000	0.000
8	A	8	ASN	0	0.055	0.027	14.876	0.372	0.372	0.000	0.000	0.000	0.000
9	A	9	PRO	0	0.009	0.006	18.035	0.249	0.249	0.000	0.000	0.000	0.000
10	A	10	THR	0	-0.035	-0.018	18.930	0.697	0.697	0.000	0.000	0.000	0.000
11	A	11	THR	0	-0.011	-0.025	20.306	0.611	0.611	0.000	0.000	0.000	0.000
12	A	12	GLU	-1	-0.832	-0.884	16.564	-15.081	-15.081	0.000	0.000	0.000	0.000
13	A	13	THR	0	-0.011	0.001	15.999	-0.539	-0.539	0.000	0.000	0.000	0.000
14	A	14	VAL	0	-0.021	-0.017	11.755	-0.001	-0.001	0.000	0.000	0.000	0.000
15	A	15	GLU	-1	-0.859	-0.915	15.060	-14.644	-14.644	0.000	0.000	0.000	0.000
16	A	16	ARG	1	0.918	0.957	15.766	17.831	17.831	0.000	0.000	0.000	0.000
17	A	17	SER	0	-0.004	-0.004	10.731	-1.874	-1.874	0.000	0.000	0.000	0.000
18	A	18	PHE	0	-0.047	-0.034	10.958	2.592	2.592	0.000	0.000	0.000	0.000
19	A	19	ASP	-1	-0.907	-0.939	9.188	-29.884	-29.884	0.000	0.000	0.000	0.000
21	A	21	HIS	0	0.027	0.029	8.930	1.162	1.162	0.000	0.000	0.000	0.000
22	A	22	THR	0	0.025	0.002	11.148	-1.235	-1.235	0.000	0.000	0.000	0.000
23	A	23	PRO	0	0.051	0.001	11.645	1.026	1.026	0.000	0.000	0.000	0.000
24	A	24	ALA	0	-0.022	0.006	14.420	1.022	1.022	0.000	0.000	0.000	0.000
25	A	25	GLN	0	0.083	0.045	14.580	-0.457	-0.457	0.000	0.000	0.000	0.000
26	A	26	MET	0	0.021	0.022	14.323	0.143	0.143	0.000	0.000	0.000	0.000
27	A	27	LYS	1	0.879	0.937	16.408	14.217	14.217	0.000	0.000	0.000	0.000
28	A	28	ASP	-1	-0.895	-0.956	19.699	-14.196	-14.196	0.000	0.000	0.000	0.000
29	A	29	ILE	0	-0.065	-0.040	16.888	0.862	0.862	0.000	0.000	0.000	0.000
30	A	30	THR	0	0.020	-0.002	19.321	0.579	0.579	0.000	0.000	0.000	0.000
31	A	31	ASP	-1	-0.809	-0.876	21.916	-12.409	-12.409	0.000	0.000	0.000	0.000
32	A	32	ARG	1	0.906	0.957	20.761	14.553	14.553	0.000	0.000	0.000	0.000
33	A	33	ALA	0	0.034	0.034	23.729	0.499	0.499	0.000	0.000	0.000	0.000
34	A	34	GLU	-1	-0.878	-0.947	25.678	-10.323	-10.323	0.000	0.000	0.000	0.000
35	A	35	HIS	0	-0.029	-0.009	27.947	0.753	0.753	0.000	0.000	0.000	0.000
36	A	36	VAL	0	-0.001	-0.004	28.804	0.454	0.454	0.000	0.000	0.000	0.000
37	A	37	TRP	0	0.022	0.019	29.371	0.435	0.435	0.000	0.000	0.000	0.000
38	A	38	LYS	1	0.912	0.939	31.146	9.473	9.473	0.000	0.000	0.000	0.000
39	A	39	THR	0	-0.052	-0.038	33.595	0.397	0.397	0.000	0.000	0.000	0.000
40	A	40	ASP	-1	-0.809	-0.860	33.644	-8.928	-8.928	0.000	0.000	0.000	0.000
41	A	41	TRP	0	0.026	0.008	31.874	0.294	0.294	0.000	0.000	0.000	0.000
42	A	42	LYS	1	0.869	0.958	34.181	8.928	8.928	0.000	0.000	0.000	0.000
43	A	43	LEU	0	-0.106	-0.057	35.995	0.268	0.268	0.000	0.000	0.000	0.000
44	A	44	ARG	1	0.826	0.897	35.353	9.194	9.194	0.000	0.000	0.000	0.000
45	A	45	SER	0	0.006	-0.002	39.380	-0.105	-0.105	0.000	0.000	0.000	0.000
46	A	46	ILE	0	0.074	0.026	39.751	-0.156	-0.156	0.000	0.000	0.000	0.000
47	A	47	ALA	0	0.039	0.017	40.210	-0.138	-0.138	0.000	0.000	0.000	0.000
48	A	48	GLN	0	0.042	0.017	39.831	-0.134	-0.134	0.000	0.000	0.000	0.000
49	A	49	ARG	1	0.817	0.925	35.145	8.549	8.549	0.000	0.000	0.000	0.000
50	A	50	LYS	1	0.950	0.982	36.456	7.284	7.284	0.000	0.000	0.000	0.000
51	A	51	GLU	-1	-0.961	-0.974	38.520	-7.786	-7.786	0.000	0.000	0.000	0.000
52	A	52	ILE	0	-0.035	-0.008	32.831	-0.099	-0.099	0.000	0.000	0.000	0.000
53	A	53	VAL	0	0.011	-0.005	32.621	-0.238	-0.238	0.000	0.000	0.000	0.000
54	A	54	SER	0	0.033	0.016	34.490	-0.078	-0.078	0.000	0.000	0.000	0.000
55	A	55	ARG	1	0.917	0.980	35.553	8.483	8.483	0.000	0.000	0.000	0.000
56	A	56	ALA	0	0.021	0.002	30.986	-0.061	-0.061	0.000	0.000	0.000	0.000
57	A	57	ALA	0	0.020	0.012	32.668	-0.196	-0.196	0.000	0.000	0.000	0.000
58	A	58	ASP	-1	-0.889	-0.956	34.546	-8.289	-8.289	0.000	0.000	0.000	0.000
59	A	59	LEU	0	-0.077	-0.037	32.658	0.093	0.093	0.000	0.000	0.000	0.000
60	A	60	LEU	0	-0.011	-0.001	28.564	-0.141	-0.141	0.000	0.000	0.000	0.000
61	A	61	ARG	1	0.844	0.899	32.509	8.567	8.567	0.000	0.000	0.000	0.000
62	A	62	ARG	1	0.765	0.850	33.821	9.322	9.322	0.000	0.000	0.000	0.000
63	A	63	ASP	-1	-0.819	-0.870	31.476	-9.666	-9.666	0.000	0.000	0.000	0.000
64	A	64	ARG	1	0.816	0.866	31.500	8.608	8.608	0.000	0.000	0.000	0.000
65	A	65	GLN	0	0.048	0.013	31.307	-0.456	-0.456	0.000	0.000	0.000	0.000
66	A	66	HIS	0	-0.036	-0.002	26.145	-0.420	-0.420	0.000	0.000	0.000	0.000
67	A	67	HIS	0	0.053	0.032	26.739	-0.830	-0.830	0.000	0.000	0.000	0.000
68	A	68	ALA	0	0.065	0.032	26.291	-0.505	-0.505	0.000	0.000	0.000	0.000
69	A	69	SER	0	-0.019	-0.024	27.034	-0.208	-0.208	0.000	0.000	0.000	0.000
70	A	70	LEU	0	-0.022	0.009	22.081	-0.467	-0.467	0.000	0.000	0.000	0.000
71	A	71	ILE	0	0.023	0.007	22.307	-0.706	-0.706	0.000	0.000	0.000	0.000
72	A	72	ALA	0	-0.005	-0.003	22.601	-0.521	-0.521	0.000	0.000	0.000	0.000
73	A	73	THR	0	-0.073	-0.046	20.900	-0.115	-0.115	0.000	0.000	0.000	0.000
74	A	74	GLU	-1	-0.754	-0.863	17.451	-18.934	-18.934	0.000	0.000	0.000	0.000
75	A	75	MET	0	-0.090	-0.020	17.713	-0.673	-0.673	0.000	0.000	0.000	0.000
76	A	76	GLY	0	0.026	0.004	19.692	0.184	0.184	0.000	0.000	0.000	0.000
77	A	77	LYS	1	0.786	0.883	22.603	13.271	13.271	0.000	0.000	0.000	0.000
78	A	78	ALA	0	0.000	-0.003	25.418	0.021	0.021	0.000	0.000	0.000	0.000
79	A	79	LEU	0	0.068	0.014	28.892	0.013	0.013	0.000	0.000	0.000	0.000
80	A	80	PRO	0	-0.020	-0.008	30.975	0.036	0.036	0.000	0.000	0.000	0.000
81	A	81	ASP	-1	-0.815	-0.903	29.322	-10.447	-10.447	0.000	0.000	0.000	0.000
82	A	82	ALA	0	-0.029	-0.019	27.660	-0.176	-0.176	0.000	0.000	0.000	0.000
83	A	83	LEU	0	-0.058	-0.037	29.082	-0.061	-0.061	0.000	0.000	0.000	0.000
84	A	84	GLU	-1	-0.899	-0.936	32.361	-8.931	-8.931	0.000	0.000	0.000	0.000
85	A	85	GLU	-1	-0.737	-0.857	25.589	-12.901	-12.901	0.000	0.000	0.000	0.000
86	A	86	ILE	0	-0.034	0.005	27.394	-0.065	-0.065	0.000	0.000	0.000	0.000
87	A	87	ASP	-1	-0.762	-0.833	30.825	-9.037	-9.037	0.000	0.000	0.000	0.000
88	A	88	VAL	0	0.060	0.025	31.540	0.084	0.084	0.000	0.000	0.000	0.000
89	A	89	THR	0	-0.054	-0.051	28.258	-0.183	-0.183	0.000	0.000	0.000	0.000
90	A	90	ALA	0	-0.007	-0.005	30.976	0.020	0.020	0.000	0.000	0.000	0.000
91	A	91	ASP	-1	-0.842	-0.902	33.759	-8.447	-8.447	0.000	0.000	0.000	0.000
92	A	92	ILE	0	-0.010	-0.005	30.968	0.193	0.193	0.000	0.000	0.000	0.000
93	A	93	LEU	0	-0.023	-0.008	29.661	0.085	0.085	0.000	0.000	0.000	0.000
94	A	94	SER	0	-0.009	-0.017	33.637	0.263	0.263	0.000	0.000	0.000	0.000
95	A	95	PHE	0	-0.012	0.008	36.498	0.265	0.265	0.000	0.000	0.000	0.000
96	A	96	TYR	0	0.016	-0.009	32.998	0.112	0.112	0.000	0.000	0.000	0.000
97	A	97	ALA	0	-0.021	-0.018	36.777	0.175	0.175	0.000	0.000	0.000	0.000
98	A	98	ASN	0	-0.080	-0.060	38.146	0.306	0.306	0.000	0.000	0.000	0.000
99	A	99	GLY	0	0.104	0.059	40.590	0.179	0.179	0.000	0.000	0.000	0.000
100	A	100	ALA	0	-0.005	-0.003	37.955	0.065	0.065	0.000	0.000	0.000	0.000
101	A	101	GLU	-1	-0.998	-1.001	39.981	-7.059	-7.059	0.000	0.000	0.000	0.000
102	A	102	GLU	-1	-0.954	-0.974	43.380	-7.033	-7.033	0.000	0.000	0.000	0.000
103	A	103	PHE	0	-0.028	-0.027	38.547	0.027	0.027	0.000	0.000	0.000	0.000
104	A	104	LEU	0	-0.024	-0.003	37.300	-0.065	-0.065	0.000	0.000	0.000	0.000
105	A	105	ALA	0	0.021	0.028	41.479	0.085	0.085	0.000	0.000	0.000	0.000
106	A	106	PRO	0	-0.076	-0.058	44.935	-0.040	-0.040	0.000	0.000	0.000	0.000
107	A	107	THR	0	0.042	0.039	45.260	0.104	0.104	0.000	0.000	0.000	0.000
108	A	108	PRO	0	-0.031	-0.027	47.395	0.003	0.003	0.000	0.000	0.000	0.000
109	A	109	LEU	0	0.014	0.007	47.670	-0.011	-0.011	0.000	0.000	0.000	0.000
110	A	110	LYS	1	0.972	0.982	51.728	5.616	5.616	0.000	0.000	0.000	0.000
111	A	111	VAL	0	-0.019	-0.003	53.649	0.016	0.016	0.000	0.000	0.000	0.000
112	A	112	LYS	1	0.955	0.969	56.370	5.521	5.521	0.000	0.000	0.000	0.000
113	A	113	THR	0	0.015	-0.006	58.715	0.069	0.069	0.000	0.000	0.000	0.000
114	A	114	GLY	0	0.020	0.028	57.885	-0.092	-0.092	0.000	0.000	0.000	0.000
115	A	115	GLN	0	-0.023	-0.021	55.388	-0.042	-0.042	0.000	0.000	0.000	0.000
116	A	116	ALA	0	-0.001	-0.003	50.664	-0.056	-0.056	0.000	0.000	0.000	0.000
117	A	117	LYS	1	0.969	0.995	48.627	6.473	6.473	0.000	0.000	0.000	0.000
118	A	118	ILE	0	0.045	0.032	42.572	-0.030	-0.030	0.000	0.000	0.000	0.000
119	A	119	ILE	0	-0.058	-0.036	42.807	0.093	0.093	0.000	0.000	0.000	0.000
120	A	120	ASN	0	0.048	0.028	39.503	-0.222	-0.222	0.000	0.000	0.000	0.000
121	A	121	GLN	0	0.004	0.005	38.496	0.051	0.051	0.000	0.000	0.000	0.000
122	A	122	PRO	0	0.035	0.030	33.657	-0.093	-0.093	0.000	0.000	0.000	0.000
123	A	123	LEU	0	-0.069	-0.045	30.027	0.251	0.251	0.000	0.000	0.000	0.000
124	A	124	GLY	0	0.025	0.003	29.408	0.019	0.019	0.000	0.000	0.000	0.000
125	A	125	ILE	0	0.000	0.005	23.115	0.009	0.009	0.000	0.000	0.000	0.000
126	A	126	ILE	0	-0.025	-0.002	24.262	0.010	0.010	0.000	0.000	0.000	0.000
127	A	127	TYR	0	-0.025	-0.032	14.012	-0.501	-0.501	0.000	0.000	0.000	0.000
128	A	128	CYS	0	-0.010	0.006	19.709	0.685	0.685	0.000	0.000	0.000	0.000
129	A	129	ILE	0	-0.025	-0.007	14.780	-1.378	-1.378	0.000	0.000	0.000	0.000
130	A	130	GLU	-1	-0.763	-0.881	17.290	-14.650	-14.650	0.000	0.000	0.000	0.000
131	A	131	PRO	0	-0.027	-0.008	16.711	-1.426	-1.426	0.000	0.000	0.000	0.000
132	A	132	TRP	0	0.030	0.003	14.728	1.110	1.110	0.000	0.000	0.000	0.000
133	A	133	ASN	0	-0.015	-0.022	18.078	0.382	0.382	0.000	0.000	0.000	0.000
134	A	134	PHE	0	0.033	0.006	21.264	0.823	0.823	0.000	0.000	0.000	0.000
135	A	135	PRO	0	0.010	0.013	20.265	-0.015	-0.015	0.000	0.000	0.000	0.000
136	A	136	TYR	0	0.046	0.002	21.775	-0.462	-0.462	0.000	0.000	0.000	0.000
137	A	137	TYR	0	0.050	0.020	24.811	0.051	0.051	0.000	0.000	0.000	0.000
138	A	138	GLN	0	0.013	0.005	22.340	0.619	0.619	0.000	0.000	0.000	0.000
139	A	139	LEU	0	-0.030	0.000	19.962	0.070	0.070	0.000	0.000	0.000	0.000
140	A	140	ALA	0	-0.013	-0.013	24.009	0.276	0.276	0.000	0.000	0.000	0.000
141	A	141	ARG	1	0.831	0.906	25.087	12.567	12.567	0.000	0.000	0.000	0.000
142	A	142	VAL	0	0.062	0.052	23.964	0.359	0.359	0.000	0.000	0.000	0.000
143	A	143	ALA	0	0.004	-0.017	25.711	0.292	0.292	0.000	0.000	0.000	0.000
144	A	144	GLY	0	0.001	0.003	27.545	0.311	0.311	0.000	0.000	0.000	0.000
145	A	145	PRO	0	0.024	0.025	29.997	0.334	0.334	0.000	0.000	0.000	0.000
146	A	146	ASN	0	0.015	-0.007	28.141	0.412	0.412	0.000	0.000	0.000	0.000
147	A	147	LEU	0	-0.012	0.003	28.159	0.225	0.225	0.000	0.000	0.000	0.000
148	A	148	MET	0	0.001	0.012	31.349	0.259	0.259	0.000	0.000	0.000	0.000
149	A	149	ALA	0	0.023	0.008	33.251	0.306	0.306	0.000	0.000	0.000	0.000
150	A	150	GLY	0	-0.043	-0.018	33.672	0.255	0.255	0.000	0.000	0.000	0.000
151	A	151	ASN	0	-0.043	-0.044	28.974	0.225	0.225	0.000	0.000	0.000	0.000
152	A	152	VAL	0	-0.053	-0.012	26.054	0.154	0.154	0.000	0.000	0.000	0.000
153	A	153	VAL	0	0.000	-0.003	22.684	-0.143	-0.143	0.000	0.000	0.000	0.000
154	A	154	ILE	0	-0.010	0.006	17.998	-0.126	-0.126	0.000	0.000	0.000	0.000
155	A	155	ALA	0	0.035	0.008	18.712	-0.078	-0.078	0.000	0.000	0.000	0.000
156	A	156	LYS	1	0.894	0.967	10.854	25.014	25.014	0.000	0.000	0.000	0.000
157	A	157	HIS	0	0.009	-0.015	15.002	-0.860	-0.860	0.000	0.000	0.000	0.000
158	A	158	ALA	0	0.009	0.008	13.128	-2.094	-2.094	0.000	0.000	0.000	0.000
159	A	159	PRO	0	-0.035	-0.024	8.918	0.764	0.764	0.000	0.000	0.000	0.000
160	A	160	ASN	0	0.018	-0.002	10.971	-1.217	-1.217	0.000	0.000	0.000	0.000
161	A	161	VAL	0	-0.009	0.005	13.247	1.392	1.392	0.000	0.000	0.000	0.000
162	A	162	PRO	0	0.011	0.016	13.344	0.685	0.685	0.000	0.000	0.000	0.000
163	A	163	GLN	0	-0.039	-0.047	15.374	1.440	1.440	0.000	0.000	0.000	0.000
164	A	164	CYS	0	-0.043	-0.021	18.895	1.050	1.050	0.000	0.000	0.000	0.000
165	A	165	ALA	0	0.010	0.014	16.973	0.660	0.660	0.000	0.000	0.000	0.000
166	A	166	LEU	0	-0.023	-0.010	16.669	0.688	0.688	0.000	0.000	0.000	0.000
167	A	167	ALA	0	-0.021	-0.005	20.054	0.789	0.789	0.000	0.000	0.000	0.000
168	A	168	PHE	0	0.021	0.010	22.535	0.757	0.757	0.000	0.000	0.000	0.000
169	A	169	GLU	-1	-0.841	-0.934	20.206	-15.198	-15.198	0.000	0.000	0.000	0.000
170	A	170	LYS	1	0.802	0.888	23.369	11.866	11.866	0.000	0.000	0.000	0.000
171	A	171	LEU	0	-0.038	-0.001	25.681	0.524	0.524	0.000	0.000	0.000	0.000
172	A	172	PHE	0	0.051	0.008	26.953	0.545	0.545	0.000	0.000	0.000	0.000
173	A	173	HIS	0	-0.055	-0.012	27.214	0.402	0.402	0.000	0.000	0.000	0.000
174	A	174	ASP	-1	-0.843	-0.924	29.068	-10.384	-10.384	0.000	0.000	0.000	0.000
175	A	175	ALA	0	-0.046	-0.023	31.340	0.404	0.404	0.000	0.000	0.000	0.000
176	A	176	GLY	0	-0.003	0.004	32.645	0.321	0.321	0.000	0.000	0.000	0.000
177	A	177	ALA	0	-0.018	-0.014	29.607	0.203	0.203	0.000	0.000	0.000	0.000
178	A	178	PRO	0	-0.048	-0.005	30.683	-0.150	-0.150	0.000	0.000	0.000	0.000
179	A	179	VAL	0	0.034	-0.008	25.313	-0.336	-0.336	0.000	0.000	0.000	0.000
180	A	180	GLY	0	-0.008	-0.006	24.993	0.081	0.081	0.000	0.000	0.000	0.000
181	A	181	ALA	0	0.019	0.004	26.065	-0.083	-0.083	0.000	0.000	0.000	0.000
182	A	182	TYR	0	0.031	0.006	21.919	-0.161	-0.161	0.000	0.000	0.000	0.000
183	A	183	ALA	0	-0.045	-0.010	20.476	0.169	0.169	0.000	0.000	0.000	0.000
184	A	184	ASN	0	0.011	0.001	15.491	-0.704	-0.704	0.000	0.000	0.000	0.000
185	A	185	ILE	0	-0.051	-0.029	13.900	0.041	0.041	0.000	0.000	0.000	0.000
186	A	186	PHE	0	-0.016	0.001	10.174	-0.527	-0.527	0.000	0.000	0.000	0.000
187	A	187	LEU	0	0.033	0.021	9.127	-0.931	-0.931	0.000	0.000	0.000	0.000
188	A	188	ASP	-1	-0.824	-0.912	5.138	-44.657	-44.657	0.000	0.000	0.000	0.000
189	A	189	ASN	0	-0.002	-0.033	6.694	4.629	4.629	0.000	0.000	0.000	0.000
190	A	190	ASP	-1	-0.894	-0.924	8.024	-29.295	-29.295	0.000	0.000	0.000	0.000
191	A	191	GLN	0	-0.015	-0.024	8.566	0.765	0.765	0.000	0.000	0.000	0.000
192	A	192	SER	0	0.025	0.023	10.657	2.614	2.614	0.000	0.000	0.000	0.000
193	A	193	ALA	0	-0.004	0.013	12.344	1.819	1.819	0.000	0.000	0.000	0.000
194	A	194	GLU	-1	-0.844	-0.912	13.731	-17.217	-17.217	0.000	0.000	0.000	0.000
195	A	195	LEU	0	-0.027	-0.018	15.132	1.308	1.308	0.000	0.000	0.000	0.000
196	A	196	ILE	0	0.016	0.013	15.858	1.118	1.118	0.000	0.000	0.000	0.000
197	A	197	LYS	1	0.841	0.908	17.065	18.563	18.563	0.000	0.000	0.000	0.000
198	A	198	ASP	-1	-0.798	-0.862	19.943	-12.942	-12.942	0.000	0.000	0.000	0.000
199	A	199	GLU	-1	-0.960	-0.984	21.906	-11.023	-11.023	0.000	0.000	0.000	0.000
200	A	200	ARG	1	0.783	0.850	22.834	13.562	13.562	0.000	0.000	0.000	0.000
201	A	201	ILE	0	-0.035	-0.002	20.528	0.269	0.269	0.000	0.000	0.000	0.000
202	A	202	ARG	1	0.849	0.906	24.017	11.343	11.343	0.000	0.000	0.000	0.000
203	A	203	GLY	0	-0.002	-0.011	25.291	0.445	0.445	0.000	0.000	0.000	0.000
204	A	204	VAL	0	-0.034	-0.023	19.263	-0.449	-0.449	0.000	0.000	0.000	0.000
205	A	205	ALA	0	0.053	0.039	22.228	0.408	0.408	0.000	0.000	0.000	0.000
206	A	206	LEU	0	-0.022	-0.022	16.778	-1.075	-1.075	0.000	0.000	0.000	0.000
207	A	207	THR	0	0.010	0.017	20.255	0.926	0.926	0.000	0.000	0.000	0.000
208	A	208	GLY	0	-0.041	-0.036	18.371	-1.098	-1.098	0.000	0.000	0.000	0.000
209	A	209	SER	0	-0.007	0.002	15.694	0.672	0.672	0.000	0.000	0.000	0.000
210	A	210	GLU	-1	-0.749	-0.870	18.556	-13.714	-13.714	0.000	0.000	0.000	0.000
211	A	211	ARG	1	0.924	0.965	13.564	18.492	18.492	0.000	0.000	0.000	0.000
212	A	212	ALA	0	-0.034	-0.009	14.848	-0.823	-0.823	0.000	0.000	0.000	0.000
213	A	213	GLY	0	0.122	0.052	15.767	-0.078	-0.078	0.000	0.000	0.000	0.000
214	A	214	GLN	0	-0.037	-0.026	18.225	-0.233	-0.233	0.000	0.000	0.000	0.000
215	A	215	ALA	0	-0.034	-0.010	14.621	0.322	0.322	0.000	0.000	0.000	0.000
216	A	216	VAL	0	0.018	0.007	15.455	0.194	0.194	0.000	0.000	0.000	0.000
217	A	217	ALA	0	0.089	0.050	17.671	0.454	0.454	0.000	0.000	0.000	0.000
218	A	218	ALA	0	-0.054	-0.012	19.316	0.604	0.604	0.000	0.000	0.000	0.000
219	A	219	GLN	0	-0.042	-0.031	13.554	0.353	0.353	0.000	0.000	0.000	0.000
220	A	220	ALA	0	0.036	0.012	19.367	0.391	0.391	0.000	0.000	0.000	0.000
221	A	221	GLY	0	0.028	0.015	22.046	0.575	0.575	0.000	0.000	0.000	0.000
222	A	222	ALA	0	-0.049	-0.029	21.827	0.523	0.523	0.000	0.000	0.000	0.000
223	A	223	ALA	0	-0.040	-0.013	21.854	0.306	0.306	0.000	0.000	0.000	0.000
224	A	224	LEU	0	-0.063	-0.030	23.939	0.388	0.388	0.000	0.000	0.000	0.000
225	A	225	LYS	1	0.731	0.876	22.330	13.950	13.950	0.000	0.000	0.000	0.000
226	A	226	LYS	1	0.912	0.963	26.607	9.881	9.881	0.000	0.000	0.000	0.000
227	A	227	ASP	-1	-0.836	-0.941	23.596	-13.181	-13.181	0.000	0.000	0.000	0.000
228	A	228	THR	0	-0.013	0.009	24.603	0.377	0.377	0.000	0.000	0.000	0.000
229	A	229	MET	0	-0.056	-0.011	20.631	-1.005	-1.005	0.000	0.000	0.000	0.000
230	A	230	GLU	-1	-0.797	-0.909	23.621	-10.994	-10.994	0.000	0.000	0.000	0.000
231	A	231	LEU	0	-0.033	-0.029	21.278	-0.806	-0.806	0.000	0.000	0.000	0.000
232	A	232	GLY	0	0.045	0.021	22.848	0.266	0.266	0.000	0.000	0.000	0.000
233	A	233	GLY	0	0.037	0.025	23.850	0.461	0.461	0.000	0.000	0.000	0.000
234	A	234	SER	0	-0.016	-0.026	26.788	-0.176	-0.176	0.000	0.000	0.000	0.000
235	A	235	ASP	-1	-0.765	-0.882	29.141	-10.055	-10.055	0.000	0.000	0.000	0.000
236	A	236	ALA	0	-0.006	0.012	32.134	0.048	0.048	0.000	0.000	0.000	0.000
237	A	237	PHE	0	-0.036	-0.023	35.648	0.071	0.071	0.000	0.000	0.000	0.000
238	A	238	ILE	0	0.041	0.021	37.536	0.093	0.093	0.000	0.000	0.000	0.000
239	A	239	VAL	0	-0.041	-0.023	41.021	0.088	0.088	0.000	0.000	0.000	0.000
240	A	240	LEU	0	0.047	0.018	43.958	0.047	0.047	0.000	0.000	0.000	0.000
241	A	241	ASP	-1	-0.804	-0.890	47.494	-6.127	-6.127	0.000	0.000	0.000	0.000
242	A	242	ASP	-1	-0.813	-0.864	50.476	-6.164	-6.164	0.000	0.000	0.000	0.000
243	A	243	ALA	0	0.006	0.007	47.017	0.027	0.027	0.000	0.000	0.000	0.000
244	A	244	ASP	-1	-0.877	-0.937	48.280	-6.339	-6.339	0.000	0.000	0.000	0.000
245	A	245	LEU	0	0.041	0.012	45.865	-0.166	-0.166	0.000	0.000	0.000	0.000
246	A	246	ASP	-1	-0.886	-0.942	45.564	-6.741	-6.741	0.000	0.000	0.000	0.000
247	A	247	LEU	0	-0.073	-0.032	44.699	-0.187	-0.187	0.000	0.000	0.000	0.000
248	A	248	ALA	0	0.056	0.022	42.728	-0.203	-0.203	0.000	0.000	0.000	0.000
249	A	249	VAL	0	0.002	0.007	41.052	-0.236	-0.236	0.000	0.000	0.000	0.000
250	A	250	LYS	1	0.903	0.949	39.932	6.768	6.768	0.000	0.000	0.000	0.000
251	A	251	TRP	0	0.036	0.015	37.592	-0.304	-0.304	0.000	0.000	0.000	0.000
252	A	252	ALA	0	0.020	0.029	36.857	-0.271	-0.271	0.000	0.000	0.000	0.000
253	A	253	VAL	0	-0.029	-0.024	35.240	-0.321	-0.321	0.000	0.000	0.000	0.000
254	A	254	TRP	0	-0.005	-0.007	33.632	-0.277	-0.277	0.000	0.000	0.000	0.000
255	A	255	GLY	0	0.067	0.025	32.955	-0.313	-0.313	0.000	0.000	0.000	0.000
256	A	256	ARG	1	0.724	0.873	26.141	10.880	10.880	0.000	0.000	0.000	0.000
257	A	257	PHE	0	0.012	-0.002	29.562	-0.424	-0.424	0.000	0.000	0.000	0.000
258	A	258	ALA	0	0.040	0.039	29.973	-0.163	-0.163	0.000	0.000	0.000	0.000
259	A	259	ASN	0	-0.028	-0.029	24.131	-0.521	-0.521	0.000	0.000	0.000	0.000
260	A	260	ASN	0	-0.037	-0.038	24.316	-0.051	-0.051	0.000	0.000	0.000	0.000
261	A	261	GLY	0	0.041	0.027	25.513	-0.220	-0.220	0.000	0.000	0.000	0.000
262	A	262	GLN	0	-0.040	-0.008	20.626	-0.804	-0.804	0.000	0.000	0.000	0.000
263	A	263	VAL	0	-0.004	-0.009	23.262	-0.453	-0.453	0.000	0.000	0.000	0.000
264	A	264	CYS	0	0.011	0.015	23.588	0.029	0.029	0.000	0.000	0.000	0.000
265	A	265	THR	0	0.049	0.023	25.736	0.047	0.047	0.000	0.000	0.000	0.000
266	A	266	ALA	0	-0.048	-0.007	27.941	0.314	0.314	0.000	0.000	0.000	0.000
267	A	267	ALA	0	-0.008	-0.019	29.686	0.074	0.074	0.000	0.000	0.000	0.000
268	A	268	LYS	1	0.717	0.864	25.095	12.130	12.130	0.000	0.000	0.000	0.000
269	A	269	ARG	1	0.852	0.930	30.723	9.477	9.477	0.000	0.000	0.000	0.000
270	A	270	MET	0	-0.024	0.003	33.730	0.264	0.264	0.000	0.000	0.000	0.000
271	A	271	ILE	0	-0.001	0.014	36.782	0.110	0.110	0.000	0.000	0.000	0.000
272	A	272	VAL	0	0.021	0.007	39.813	0.134	0.134	0.000	0.000	0.000	0.000
273	A	273	HIS	0	0.039	0.016	43.041	0.055	0.055	0.000	0.000	0.000	0.000
274	A	274	GLU	-1	-0.843	-0.932	46.672	-6.382	-6.382	0.000	0.000	0.000	0.000
275	A	275	LYS	1	0.813	0.879	48.436	5.926	5.926	0.000	0.000	0.000	0.000
276	A	276	VAL	0	-0.015	-0.004	46.598	0.090	0.090	0.000	0.000	0.000	0.000
277	A	277	TYR	0	0.014	0.013	41.282	-0.156	-0.156	0.000	0.000	0.000	0.000
278	A	278	ASP	-1	-0.856	-0.933	44.587	-6.768	-6.768	0.000	0.000	0.000	0.000
279	A	279	ALA	0	-0.027	-0.015	45.859	-0.074	-0.074	0.000	0.000	0.000	0.000
280	A	280	PHE	0	0.024	0.004	38.975	-0.078	-0.078	0.000	0.000	0.000	0.000
281	A	281	LEU	0	0.032	0.016	39.463	-0.181	-0.181	0.000	0.000	0.000	0.000
282	A	282	ASP	-1	-0.913	-0.957	41.550	-7.065	-7.065	0.000	0.000	0.000	0.000
283	A	283	GLY	0	0.039	0.017	43.334	-0.061	-0.061	0.000	0.000	0.000	0.000
284	A	284	LEU	0	-0.013	-0.016	36.154	-0.130	-0.130	0.000	0.000	0.000	0.000
285	A	285	LYS	1	0.896	0.942	38.700	7.070	7.070	0.000	0.000	0.000	0.000
286	A	286	THR	0	-0.016	-0.005	39.712	-0.087	-0.087	0.000	0.000	0.000	0.000
287	A	287	ALA	0	-0.053	-0.019	39.379	-0.029	-0.029	0.000	0.000	0.000	0.000
288	A	288	ILE	0	0.025	0.015	34.646	-0.088	-0.088	0.000	0.000	0.000	0.000
289	A	289	THR	0	-0.083	-0.041	36.220	-0.111	-0.111	0.000	0.000	0.000	0.000
290	A	290	ARG	1	0.921	0.960	38.637	7.354	7.354	0.000	0.000	0.000	0.000
291	A	291	PHE	0	-0.040	-0.010	32.483	-0.020	-0.020	0.000	0.000	0.000	0.000
292	A	292	ARG	1	0.900	0.945	35.184	8.364	8.364	0.000	0.000	0.000	0.000
293	A	293	ILE	0	0.021	0.019	28.984	-0.164	-0.164	0.000	0.000	0.000	0.000
294	A	294	GLY	0	0.026	0.012	29.909	0.184	0.184	0.000	0.000	0.000	0.000
295	A	295	ASN	0	0.015	-0.003	27.378	-0.791	-0.791	0.000	0.000	0.000	0.000
296	A	296	PRO	0	0.012	0.015	24.897	0.488	0.488	0.000	0.000	0.000	0.000
297	A	297	LEU	0	0.025	0.008	26.858	0.152	0.152	0.000	0.000	0.000	0.000
298	A	298	ASP	-1	-0.874	-0.917	30.247	-9.740	-9.740	0.000	0.000	0.000	0.000
299	A	299	ARG	1	0.877	0.930	33.041	7.826	7.826	0.000	0.000	0.000	0.000
300	A	300	ASP	-1	-0.844	-0.918	36.447	-8.079	-8.079	0.000	0.000	0.000	0.000
301	A	301	THR	0	-0.046	-0.012	30.193	0.230	0.230	0.000	0.000	0.000	0.000
302	A	302	THR	0	-0.044	-0.034	33.339	-0.018	-0.018	0.000	0.000	0.000	0.000
303	A	303	HIS	1	0.833	0.913	29.125	9.984	9.984	0.000	0.000	0.000	0.000
304	A	304	GLY	0	0.088	0.055	26.183	0.230	0.230	0.000	0.000	0.000	0.000
305	A	305	PRO	0	-0.054	-0.001	21.444	0.239	0.239	0.000	0.000	0.000	0.000
306	A	306	MET	0	-0.025	-0.007	19.723	0.273	0.273	0.000	0.000	0.000	0.000
307	A	307	SER	0	0.013	-0.012	17.370	-0.643	-0.643	0.000	0.000	0.000	0.000
308	A	308	SER	0	-0.008	-0.018	13.376	-1.282	-1.282	0.000	0.000	0.000	0.000
309	A	309	LEU	0	0.011	0.018	12.565	0.667	0.667	0.000	0.000	0.000	0.000
310	A	310	ARG	1	1.006	0.998	10.588	23.081	23.081	0.000	0.000	0.000	0.000
311	A	311	ALA	0	-0.017	-0.004	13.981	0.617	0.617	0.000	0.000	0.000	0.000
312	A	312	MET	0	-0.030	0.005	16.902	0.754	0.754	0.000	0.000	0.000	0.000
313	A	313	GLU	-1	-0.910	-0.972	14.343	-17.487	-17.487	0.000	0.000	0.000	0.000
314	A	314	LEU	0	-0.014	-0.006	15.077	0.345	0.345	0.000	0.000	0.000	0.000
315	A	315	ALA	0	0.054	0.038	18.726	0.620	0.620	0.000	0.000	0.000	0.000
316	A	316	LEU	0	-0.027	-0.009	20.537	0.691	0.691	0.000	0.000	0.000	0.000
317	A	317	ASP	-1	-0.934	-0.962	19.997	-13.432	-13.432	0.000	0.000	0.000	0.000
318	A	318	GLN	0	0.029	0.000	21.816	0.562	0.562	0.000	0.000	0.000	0.000
319	A	319	THR	0	-0.034	-0.030	24.113	0.688	0.688	0.000	0.000	0.000	0.000
320	A	320	ALA	0	-0.026	-0.023	24.701	0.492	0.492	0.000	0.000	0.000	0.000
321	A	321	GLU	-1	-0.919	-0.969	22.975	-12.263	-12.263	0.000	0.000	0.000	0.000
322	A	322	ALA	0	0.014	0.019	26.909	0.393	0.393	0.000	0.000	0.000	0.000
323	A	323	VAL	0	0.004	0.008	29.810	0.334	0.334	0.000	0.000	0.000	0.000
324	A	324	LYS	1	0.889	0.947	25.226	11.460	11.460	0.000	0.000	0.000	0.000
325	A	325	GLY	0	-0.009	0.002	30.984	0.178	0.178	0.000	0.000	0.000	0.000
326	A	326	GLY	0	-0.038	-0.020	32.573	0.194	0.194	0.000	0.000	0.000	0.000
327	A	327	ALA	0	-0.022	0.004	33.048	0.209	0.209	0.000	0.000	0.000	0.000
328	A	328	THR	0	-0.027	-0.038	35.026	-0.057	-0.057	0.000	0.000	0.000	0.000
329	A	329	LEU	0	-0.030	-0.021	31.352	-0.130	-0.130	0.000	0.000	0.000	0.000
330	A	330	VAL	0	-0.037	-0.009	34.716	0.178	0.178	0.000	0.000	0.000	0.000
331	A	331	ALA	0	-0.012	-0.015	35.005	0.193	0.193	0.000	0.000	0.000	0.000
332	A	332	GLY	0	0.029	0.029	31.558	-0.229	-0.229	0.000	0.000	0.000	0.000
333	A	333	GLY	0	0.054	0.014	28.416	0.184	0.184	0.000	0.000	0.000	0.000
334	A	334	LYS	1	0.852	0.935	26.458	9.275	9.275	0.000	0.000	0.000	0.000
335	A	335	ARG	1	0.881	0.932	18.695	13.724	13.724	0.000	0.000	0.000	0.000
336	A	336	MET	0	-0.019	-0.010	24.860	0.332	0.332	0.000	0.000	0.000	0.000
337	A	337	ASP	-1	-0.937	-0.963	25.579	-10.841	-10.841	0.000	0.000	0.000	0.000
338	A	338	ARG	1	0.840	0.913	25.438	11.769	11.769	0.000	0.000	0.000	0.000
339	A	339	LYS	1	0.876	0.931	18.772	14.397	14.397	0.000	0.000	0.000	0.000
340	A	340	GLY	0	0.040	0.031	20.457	0.420	0.420	0.000	0.000	0.000	0.000
341	A	341	PHE	0	-0.009	-0.014	15.005	0.178	0.178	0.000	0.000	0.000	0.000
342	A	342	PHE	0	0.006	-0.009	20.424	0.020	0.020	0.000	0.000	0.000	0.000
343	A	343	MET	0	-0.015	0.004	23.533	-0.131	-0.131	0.000	0.000	0.000	0.000
344	A	344	GLU	-1	-0.867	-0.938	25.321	-9.648	-9.648	0.000	0.000	0.000	0.000
345	A	345	PRO	0	-0.027	-0.017	28.756	-0.201	-0.201	0.000	0.000	0.000	0.000
346	A	346	THR	0	-0.004	-0.004	29.009	0.277	0.277	0.000	0.000	0.000	0.000
347	A	347	ILE	0	-0.044	-0.017	31.141	-0.021	-0.021	0.000	0.000	0.000	0.000
348	A	348	LEU	0	0.001	0.000	29.634	0.034	0.034	0.000	0.000	0.000	0.000
349	A	349	THR	0	0.015	-0.015	34.095	0.023	0.023	0.000	0.000	0.000	0.000
350	A	350	ASP	-1	-0.849	-0.900	36.320	-7.899	-7.899	0.000	0.000	0.000	0.000
351	A	351	VAL	0	0.000	0.015	32.097	-0.045	-0.045	0.000	0.000	0.000	0.000
352	A	352	SER	0	0.019	0.001	34.969	-0.035	-0.035	0.000	0.000	0.000	0.000
353	A	353	LYS	1	0.900	0.926	34.788	8.218	8.218	0.000	0.000	0.000	0.000
354	A	354	ASP	-1	-0.942	-0.966	34.053	-8.550	-8.550	0.000	0.000	0.000	0.000
355	A	355	ASN	0	-0.062	-0.029	31.052	-0.493	-0.493	0.000	0.000	0.000	0.000
356	A	356	PRO	0	0.034	0.006	27.038	-0.098	-0.098	0.000	0.000	0.000	0.000
357	A	357	VAL	0	-0.005	0.000	25.903	-0.343	-0.343	0.000	0.000	0.000	0.000
358	A	358	PHE	0	-0.063	-0.002	27.941	-0.073	-0.073	0.000	0.000	0.000	0.000
359	A	359	TYR	0	-0.064	-0.066	28.709	0.082	0.082	0.000	0.000	0.000	0.000
360	A	360	GLN	0	-0.049	-0.017	23.028	-0.808	-0.808	0.000	0.000	0.000	0.000
361	A	361	GLU	-1	-0.786	-0.889	22.678	-13.018	-13.018	0.000	0.000	0.000	0.000
362	A	362	ILE	0	0.017	0.017	22.952	-0.563	-0.563	0.000	0.000	0.000	0.000
363	A	363	PHE	0	-0.010	-0.013	20.029	0.289	0.289	0.000	0.000	0.000	0.000
364	A	364	GLY	0	0.048	0.011	21.837	-0.602	-0.602	0.000	0.000	0.000	0.000
365	A	365	PRO	0	-0.015	0.009	24.016	0.405	0.405	0.000	0.000	0.000	0.000
366	A	366	VAL	0	0.032	-0.003	26.090	0.316	0.316	0.000	0.000	0.000	0.000
367	A	367	ALA	0	0.008	0.008	28.835	-0.073	-0.073	0.000	0.000	0.000	0.000
368	A	368	VAL	0	0.023	0.026	30.564	0.094	0.094	0.000	0.000	0.000	0.000
369	A	369	VAL	0	-0.034	-0.016	33.284	0.100	0.100	0.000	0.000	0.000	0.000
370	A	370	HIS	0	0.002	-0.008	34.257	0.097	0.097	0.000	0.000	0.000	0.000
371	A	371	LYS	1	0.857	0.932	39.257	6.795	6.795	0.000	0.000	0.000	0.000
372	A	372	VAL	0	0.009	-0.002	42.153	0.003	0.003	0.000	0.000	0.000	0.000
373	A	373	ALA	0	0.048	0.019	44.898	0.090	0.090	0.000	0.000	0.000	0.000
374	A	374	SER	0	-0.053	-0.027	47.583	0.115	0.115	0.000	0.000	0.000	0.000
375	A	375	GLU	-1	-0.810	-0.895	46.952	-6.498	-6.498	0.000	0.000	0.000	0.000
376	A	376	GLN	0	-0.026	-0.023	45.487	-0.019	-0.019	0.000	0.000	0.000	0.000
377	A	377	ALA	0	0.025	0.012	44.811	-0.139	-0.139	0.000	0.000	0.000	0.000
378	A	378	ALA	0	-0.011	-0.012	42.461	-0.196	-0.196	0.000	0.000	0.000	0.000
379	A	379	ILE	0	0.019	0.015	41.154	-0.218	-0.218	0.000	0.000	0.000	0.000
380	A	380	ASP	-1	-0.867	-0.925	40.660	-7.339	-7.339	0.000	0.000	0.000	0.000
381	A	381	LEU	0	-0.021	-0.013	37.233	-0.195	-0.195	0.000	0.000	0.000	0.000
382	A	382	ALA	0	-0.028	-0.008	36.827	-0.306	-0.306	0.000	0.000	0.000	0.000
383	A	383	ASN	0	0.051	0.027	35.706	-0.444	-0.444	0.000	0.000	0.000	0.000
384	A	384	ASP	-1	-0.801	-0.861	35.846	-8.825	-8.825	0.000	0.000	0.000	0.000
385	A	385	SER	0	-0.037	-0.036	31.431	-0.284	-0.284	0.000	0.000	0.000	0.000
386	A	386	PRO	0	-0.006	0.006	27.618	0.165	0.165	0.000	0.000	0.000	0.000
387	A	387	TYR	0	-0.079	-0.060	23.313	-0.067	-0.067	0.000	0.000	0.000	0.000
388	A	388	GLY	0	0.104	0.045	29.256	0.395	0.395	0.000	0.000	0.000	0.000
389	A	389	LEU	0	-0.050	-0.020	27.115	0.124	0.124	0.000	0.000	0.000	0.000
390	A	390	GLY	0	0.019	-0.001	30.718	0.210	0.210	0.000	0.000	0.000	0.000
391	A	391	GLY	0	0.046	0.021	33.526	-0.036	-0.036	0.000	0.000	0.000	0.000
392	A	392	ALA	0	-0.058	-0.017	36.139	0.063	0.063	0.000	0.000	0.000	0.000
393	A	393	VAL	0	0.033	0.029	38.991	0.017	0.017	0.000	0.000	0.000	0.000
394	A	394	PHE	0	-0.030	-0.003	40.453	0.127	0.127	0.000	0.000	0.000	0.000
395	A	395	SER	0	0.010	-0.045	45.042	0.075	0.075	0.000	0.000	0.000	0.000
396	A	396	ARG	1	0.827	0.920	48.831	6.156	6.156	0.000	0.000	0.000	0.000
397	A	397	ASP	-1	-0.868	-0.914	52.006	-5.879	-5.879	0.000	0.000	0.000	0.000
398	A	398	ILE	0	0.019	-0.005	49.771	-0.115	-0.115	0.000	0.000	0.000	0.000
399	A	399	ALA	0	0.016	0.015	50.431	-0.100	-0.100	0.000	0.000	0.000	0.000
400	A	400	ARG	1	0.742	0.842	50.285	6.186	6.186	0.000	0.000	0.000	0.000
401	A	401	ALA	0	-0.021	-0.024	46.760	-0.110	-0.110	0.000	0.000	0.000	0.000
402	A	402	GLU	-1	-0.911	-0.953	46.266	-7.067	-7.067	0.000	0.000	0.000	0.000
403	A	403	LYS	1	0.969	0.995	46.792	6.064	6.064	0.000	0.000	0.000	0.000
404	A	404	VAL	0	-0.034	-0.030	43.458	-0.082	-0.082	0.000	0.000	0.000	0.000
405	A	405	ALA	0	-0.012	-0.010	42.543	-0.175	-0.175	0.000	0.000	0.000	0.000
406	A	406	GLU	-1	-0.952	-0.976	42.505	-6.749	-6.749	0.000	0.000	0.000	0.000
407	A	407	GLN	0	-0.080	-0.037	44.021	0.089	0.089	0.000	0.000	0.000	0.000
408	A	408	VAL	0	-0.009	0.001	37.978	-0.077	-0.077	0.000	0.000	0.000	0.000
409	A	409	GLU	-1	-0.892	-0.941	36.707	-8.491	-8.491	0.000	0.000	0.000	0.000
410	A	410	THR	0	-0.079	-0.050	33.740	-0.314	-0.314	0.000	0.000	0.000	0.000
411	A	411	GLY	0	-0.055	-0.016	33.750	0.212	0.212	0.000	0.000	0.000	0.000
412	A	412	MET	0	-0.048	-0.006	31.314	0.127	0.127	0.000	0.000	0.000	0.000
413	A	413	VAL	0	0.027	0.016	36.460	-0.072	-0.072	0.000	0.000	0.000	0.000
414	A	414	PHE	0	-0.008	0.010	36.573	0.085	0.085	0.000	0.000	0.000	0.000
415	A	415	ILE	0	0.065	0.022	40.474	0.041	0.041	0.000	0.000	0.000	0.000
416	A	416	ASN	0	-0.067	-0.058	43.892	-0.014	-0.014	0.000	0.000	0.000	0.000
417	A	417	THR	0	-0.015	-0.016	40.571	-0.013	-0.013	0.000	0.000	0.000	0.000
418	A	418	ALA	0	0.004	-0.004	35.754	-0.043	-0.043	0.000	0.000	0.000	0.000
419	A	419	THR	0	-0.020	0.001	33.389	0.040	0.040	0.000	0.000	0.000	0.000
420	A	420	ALA	0	-0.023	-0.010	33.845	-0.290	-0.290	0.000	0.000	0.000	0.000
421	A	421	ALA	0	-0.019	-0.008	32.017	0.088	0.088	0.000	0.000	0.000	0.000
422	A	422	ALA	0	0.051	0.017	34.180	0.145	0.145	0.000	0.000	0.000	0.000
423	A	423	PRO	0	-0.015	-0.010	35.272	-0.161	-0.161	0.000	0.000	0.000	0.000
424	A	424	GLU	-1	-0.862	-0.949	36.331	-8.314	-8.314	0.000	0.000	0.000	0.000
425	A	425	LEU	0	-0.044	-0.014	36.774	0.166	0.166	0.000	0.000	0.000	0.000
426	A	426	PRO	0	-0.060	-0.012	35.098	-0.259	-0.259	0.000	0.000	0.000	0.000
427	A	427	PHE	0	0.009	-0.024	27.620	0.058	0.058	0.000	0.000	0.000	0.000
428	A	428	GLY	0	0.097	0.039	29.817	-0.037	-0.037	0.000	0.000	0.000	0.000
429	A	429	GLY	0	-0.037	-0.020	29.630	0.360	0.360	0.000	0.000	0.000	0.000
430	A	430	ILE	0	-0.006	0.006	30.880	0.189	0.189	0.000	0.000	0.000	0.000
431	A	431	LYS	1	0.849	0.923	30.429	8.929	8.929	0.000	0.000	0.000	0.000
432	A	432	ASN	0	-0.039	-0.035	25.047	0.124	0.124	0.000	0.000	0.000	0.000
433	A	433	SER	0	-0.050	-0.043	25.233	-0.408	-0.408	0.000	0.000	0.000	0.000
434	A	434	GLY	0	-0.048	-0.003	26.256	-0.180	-0.180	0.000	0.000	0.000	0.000
435	A	435	PHE	0	-0.046	-0.026	25.450	0.516	0.516	0.000	0.000	0.000	0.000
436	A	436	GLY	0	0.039	0.024	27.897	-0.394	-0.394	0.000	0.000	0.000	0.000
437	A	437	ARG	1	0.747	0.878	30.313	9.874	9.874	0.000	0.000	0.000	0.000
438	A	438	GLU	-1	-0.694	-0.828	25.897	-12.270	-12.270	0.000	0.000	0.000	0.000
439	A	439	LEU	0	-0.006	-0.005	30.661	0.162	0.162	0.000	0.000	0.000	0.000
440	A	440	SER	0	0.017	0.024	33.124	0.297	0.297	0.000	0.000	0.000	0.000
441	A	441	PHE	0	0.019	-0.003	36.323	-0.152	-0.152	0.000	0.000	0.000	0.000
442	A	442	LEU	0	-0.016	0.007	35.525	-0.006	-0.006	0.000	0.000	0.000	0.000
443	A	443	GLY	0	0.071	0.041	32.565	-0.099	-0.099	0.000	0.000	0.000	0.000
444	A	444	ILE	0	-0.089	-0.042	32.109	-0.248	-0.248	0.000	0.000	0.000	0.000
445	A	445	GLU	-1	-0.918	-0.956	34.518	-8.215	-8.215	0.000	0.000	0.000	0.000
446	A	446	GLU	-1	-0.870	-0.937	30.152	-10.720	-10.720	0.000	0.000	0.000	0.000
447	A	447	PHE	0	-0.002	-0.004	25.807	-0.003	-0.003	0.000	0.000	0.000	0.000
448	A	448	ILE	0	0.017	0.027	30.924	0.021	0.021	0.000	0.000	0.000	0.000
449	A	449	ASN	0	-0.063	-0.043	34.332	0.061	0.061	0.000	0.000	0.000	0.000
450	A	450	ARG	1	0.908	0.946	36.656	8.559	8.559	0.000	0.000	0.000	0.000
451	A	451	LYS	1	0.894	0.948	39.782	7.824	7.824	0.000	0.000	0.000	0.000
452	A	452	LEU	0	0.016	0.013	42.105	0.154	0.154	0.000	0.000	0.000	0.000
453	A	453	VAL	0	-0.041	-0.021	45.398	0.006	0.006	0.000	0.000	0.000	0.000
454	A	454	ARG	1	0.906	0.953	48.365	5.964	5.964	0.000	0.000	0.000	0.000
455	A	455	ILE	0	-0.011	-0.012	51.590	-0.006	-0.006	0.000	0.000	0.000	0.000
456	A	456	GLY	-1	-0.886	-0.936	55.137	-5.516	-5.516	0.000	0.000	0.000	0.000

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