FMO DATABASE

FMODB ID: Y97J2

Calculation Name: 1FA2-A-Xray547

Preferred Name:

Target Type:

Ligand Name: 2'-deoxymaltose | 2,3-dihydroxy-1,4-dithiobutane

Ligand 3-letter code: DOM | DTT

Ligand of Interest (LOI):

PDB ID: 1FA2

Chain ID: A

ChEMBL ID:

UniProt ID: P10537

Base Structure: X-ray

Registration Date: 2025-09-02

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

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	498
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-10338557.695851
FMO2-HF: Nuclear repulsion	10140402.413163
FMO2-HF: Total energy	-198155.282688
FMO2-MP2: Total energy	-198727.749056

3D Structure

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:ALA)

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

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
-113.734	-112.33	0.003	-0.626	-0.782	-0.001

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.836 / q_NPA : 0.907

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	ILE	0	0.033	0.020	3.857	-0.595	0.393	-0.007	-0.422	-0.559	0.000
408	A	408	ASN	0	-0.085	-0.056	3.579	-16.393	-15.977	0.010	-0.204	-0.223	-0.001
4	A	4	PRO	0	0.006	0.000	6.343	2.085	2.085	0.000	0.000	0.000	0.000
5	A	5	GLY	0	0.031	0.006	8.233	1.731	1.731	0.000	0.000	0.000	0.000
6	A	6	VAL	0	-0.047	-0.016	9.223	2.016	2.016	0.000	0.000	0.000	0.000
7	A	7	MET	0	0.035	0.034	9.901	-3.028	-3.028	0.000	0.000	0.000	0.000
8	A	8	PRO	0	-0.046	-0.007	9.559	1.670	1.670	0.000	0.000	0.000	0.000
9	A	9	ILE	0	0.087	0.012	12.477	0.708	0.708	0.000	0.000	0.000	0.000
10	A	10	GLY	0	-0.015	0.005	14.520	1.138	1.138	0.000	0.000	0.000	0.000
11	A	11	ASN	0	0.031	-0.006	11.844	1.274	1.274	0.000	0.000	0.000	0.000
12	A	12	TYR	0	-0.020	-0.018	16.035	0.547	0.547	0.000	0.000	0.000	0.000
13	A	13	VAL	0	0.010	0.008	19.492	-0.097	-0.097	0.000	0.000	0.000	0.000
14	A	14	SER	0	-0.008	0.001	22.676	-0.018	-0.018	0.000	0.000	0.000	0.000
15	A	15	LEU	0	-0.013	0.001	26.202	0.111	0.111	0.000	0.000	0.000	0.000
16	A	16	TYR	0	0.004	0.004	28.667	0.067	0.067	0.000	0.000	0.000	0.000
17	A	17	VAL	0	0.016	0.005	32.368	-0.031	-0.031	0.000	0.000	0.000	0.000
18	A	18	MET	0	-0.013	0.010	35.600	0.201	0.201	0.000	0.000	0.000	0.000
19	A	19	LEU	0	0.017	0.012	38.879	0.072	0.072	0.000	0.000	0.000	0.000
20	A	20	PRO	0	0.037	0.007	42.033	0.030	0.030	0.000	0.000	0.000	0.000
21	A	21	LEU	0	0.010	-0.006	45.276	0.036	0.036	0.000	0.000	0.000	0.000
22	A	22	GLY	0	0.014	0.020	47.194	0.041	0.041	0.000	0.000	0.000	0.000
23	A	23	VAL	0	-0.045	-0.018	45.285	0.086	0.086	0.000	0.000	0.000	0.000
24	A	24	VAL	0	-0.054	-0.022	48.507	0.034	0.034	0.000	0.000	0.000	0.000
25	A	25	ASN	0	-0.030	-0.013	50.910	-0.085	-0.085	0.000	0.000	0.000	0.000
26	A	26	ALA	0	0.042	0.014	54.189	-0.030	-0.030	0.000	0.000	0.000	0.000
27	A	27	ASP	-1	-0.913	-0.953	56.134	-5.378	-5.378	0.000	0.000	0.000	0.000
28	A	28	ASN	0	-0.043	-0.034	54.132	-0.157	-0.157	0.000	0.000	0.000	0.000
29	A	29	VAL	0	0.000	-0.007	55.275	0.037	0.037	0.000	0.000	0.000	0.000
30	A	30	PHE	0	0.037	0.014	47.529	-0.088	-0.088	0.000	0.000	0.000	0.000
31	A	31	PRO	0	0.002	-0.003	52.585	0.060	0.060	0.000	0.000	0.000	0.000
32	A	32	ASP	-1	-0.887	-0.964	51.233	-6.180	-6.180	0.000	0.000	0.000	0.000
33	A	33	LYS	1	0.845	0.930	49.795	5.971	5.971	0.000	0.000	0.000	0.000
34	A	34	GLU	-1	-0.865	-0.936	48.637	-6.442	-6.442	0.000	0.000	0.000	0.000
35	A	35	LYS	1	0.880	0.941	48.197	6.488	6.488	0.000	0.000	0.000	0.000
36	A	36	VAL	0	0.004	-0.005	45.189	-0.170	-0.170	0.000	0.000	0.000	0.000
37	A	37	GLU	-1	-0.959	-0.987	44.230	-7.115	-7.115	0.000	0.000	0.000	0.000
38	A	38	ASP	-1	-0.886	-0.939	43.403	-7.185	-7.185	0.000	0.000	0.000	0.000
39	A	39	GLU	-1	-0.894	-0.937	42.461	-7.268	-7.268	0.000	0.000	0.000	0.000
40	A	40	LEU	0	-0.006	-0.010	39.955	-0.291	-0.291	0.000	0.000	0.000	0.000
41	A	41	LYS	1	0.960	0.982	38.611	7.600	7.600	0.000	0.000	0.000	0.000
42	A	42	GLN	0	-0.011	-0.007	38.245	-0.097	-0.097	0.000	0.000	0.000	0.000
43	A	43	VAL	0	0.023	0.001	35.426	-0.301	-0.301	0.000	0.000	0.000	0.000
44	A	44	LYS	1	0.857	0.925	31.896	9.539	9.539	0.000	0.000	0.000	0.000
45	A	45	ALA	0	-0.036	-0.013	33.294	-0.338	-0.338	0.000	0.000	0.000	0.000
46	A	46	GLY	0	-0.007	0.000	32.778	-0.203	-0.203	0.000	0.000	0.000	0.000
47	A	47	GLY	0	-0.040	-0.017	29.368	-0.339	-0.339	0.000	0.000	0.000	0.000
48	A	48	CYS	0	-0.038	-0.017	28.967	-0.404	-0.404	0.000	0.000	0.000	0.000
49	A	49	ASP	-1	-0.767	-0.837	27.084	-11.898	-11.898	0.000	0.000	0.000	0.000
50	A	50	GLY	0	0.003	-0.022	30.207	0.152	0.152	0.000	0.000	0.000	0.000
51	A	51	VAL	0	-0.048	-0.015	33.703	-0.048	-0.048	0.000	0.000	0.000	0.000
52	A	52	MET	0	-0.020	0.030	35.553	0.077	0.077	0.000	0.000	0.000	0.000
53	A	53	VAL	0	-0.020	-0.020	38.108	0.160	0.160	0.000	0.000	0.000	0.000
54	A	54	ASP	-1	-0.796	-0.867	41.890	-7.379	-7.379	0.000	0.000	0.000	0.000
55	A	55	VAL	0	-0.031	-0.001	43.948	0.138	0.138	0.000	0.000	0.000	0.000
56	A	56	TRP	0	0.038	0.015	46.561	0.045	0.045	0.000	0.000	0.000	0.000
57	A	57	TRP	0	0.029	-0.014	49.675	0.122	0.122	0.000	0.000	0.000	0.000
58	A	58	GLY	0	-0.020	-0.021	51.874	0.095	0.095	0.000	0.000	0.000	0.000
59	A	59	ILE	0	-0.020	0.011	51.836	0.102	0.102	0.000	0.000	0.000	0.000
60	A	60	ILE	0	-0.035	-0.001	50.356	0.106	0.106	0.000	0.000	0.000	0.000
61	A	61	GLU	-1	-0.734	-0.864	53.834	-5.740	-5.740	0.000	0.000	0.000	0.000
62	A	62	ALA	0	-0.016	-0.004	56.309	0.107	0.107	0.000	0.000	0.000	0.000
63	A	63	LYS	1	0.923	0.957	58.581	5.388	5.388	0.000	0.000	0.000	0.000
64	A	64	GLY	0	0.037	0.025	60.475	0.118	0.118	0.000	0.000	0.000	0.000
65	A	65	PRO	0	-0.020	-0.002	59.382	-0.102	-0.102	0.000	0.000	0.000	0.000
66	A	66	LYS	1	0.814	0.876	56.456	5.779	5.779	0.000	0.000	0.000	0.000
67	A	67	GLN	0	-0.069	-0.021	57.829	-0.016	-0.016	0.000	0.000	0.000	0.000
68	A	68	TYR	0	0.007	0.001	53.789	0.018	0.018	0.000	0.000	0.000	0.000
69	A	69	ASP	-1	-0.876	-0.909	55.868	-5.724	-5.724	0.000	0.000	0.000	0.000
70	A	70	TRP	0	0.060	0.003	48.494	-0.119	-0.119	0.000	0.000	0.000	0.000
71	A	71	SER	0	-0.044	-0.036	51.331	-0.122	-0.122	0.000	0.000	0.000	0.000
72	A	72	ALA	0	0.041	0.027	52.117	-0.088	-0.088	0.000	0.000	0.000	0.000
73	A	73	TYR	0	0.016	-0.026	46.286	-0.063	-0.063	0.000	0.000	0.000	0.000
74	A	74	ARG	1	0.755	0.845	46.653	6.694	6.694	0.000	0.000	0.000	0.000
75	A	75	GLU	-1	-0.899	-0.938	47.802	-6.251	-6.251	0.000	0.000	0.000	0.000
76	A	76	LEU	0	0.008	0.019	43.968	-0.150	-0.150	0.000	0.000	0.000	0.000
77	A	77	PHE	0	0.020	-0.006	43.063	-0.192	-0.192	0.000	0.000	0.000	0.000
78	A	78	GLN	0	0.022	0.002	42.730	-0.329	-0.329	0.000	0.000	0.000	0.000
79	A	79	LEU	0	-0.012	0.000	43.877	-0.131	-0.131	0.000	0.000	0.000	0.000
80	A	80	VAL	0	0.025	0.015	38.726	-0.146	-0.146	0.000	0.000	0.000	0.000
81	A	81	LYS	1	0.826	0.903	38.897	7.990	7.990	0.000	0.000	0.000	0.000
82	A	82	LYS	1	0.881	0.937	39.351	7.005	7.005	0.000	0.000	0.000	0.000
83	A	83	CYS	0	-0.023	0.008	38.997	0.001	0.001	0.000	0.000	0.000	0.000
84	A	84	GLY	0	-0.018	-0.009	35.887	-0.243	-0.243	0.000	0.000	0.000	0.000
85	A	85	LEU	0	-0.081	-0.016	33.991	-0.420	-0.420	0.000	0.000	0.000	0.000
86	A	86	LYS	1	0.894	0.935	31.336	9.980	9.980	0.000	0.000	0.000	0.000
87	A	87	ILE	0	-0.009	-0.002	34.727	0.078	0.078	0.000	0.000	0.000	0.000
88	A	88	GLN	0	0.028	0.011	32.743	0.009	0.009	0.000	0.000	0.000	0.000
89	A	89	ALA	0	0.018	-0.001	36.869	0.195	0.195	0.000	0.000	0.000	0.000
90	A	90	ILE	0	0.032	0.016	39.798	-0.077	-0.077	0.000	0.000	0.000	0.000
91	A	91	MET	0	-0.050	-0.018	41.691	0.254	0.254	0.000	0.000	0.000	0.000
92	A	92	SER	0	0.006	-0.029	44.590	-0.010	-0.010	0.000	0.000	0.000	0.000
93	A	93	PHE	0	-0.045	-0.029	46.314	0.189	0.189	0.000	0.000	0.000	0.000
94	A	94	HIS	0	-0.028	-0.002	44.951	0.156	0.156	0.000	0.000	0.000	0.000
95	A	95	GLN	0	-0.010	-0.005	49.861	0.088	0.088	0.000	0.000	0.000	0.000
96	A	96	CYS	0	-0.028	0.000	49.841	-0.166	-0.166	0.000	0.000	0.000	0.000
97	A	97	GLY	0	-0.002	-0.016	50.830	0.137	0.137	0.000	0.000	0.000	0.000
98	A	98	GLY	0	0.058	0.028	52.852	-0.023	-0.023	0.000	0.000	0.000	0.000
99	A	99	ASN	0	-0.034	-0.008	54.724	0.211	0.211	0.000	0.000	0.000	0.000
100	A	100	VAL	0	0.003	-0.023	56.673	0.000	0.000	0.000	0.000	0.000	0.000
101	A	101	GLY	0	-0.037	-0.005	55.292	0.051	0.051	0.000	0.000	0.000	0.000
102	A	102	ASP	-1	-0.948	-0.971	54.711	-5.776	-5.776	0.000	0.000	0.000	0.000
103	A	103	ALA	0	-0.026	-0.011	51.283	-0.023	-0.023	0.000	0.000	0.000	0.000
104	A	104	VAL	0	0.011	0.000	51.019	0.051	0.051	0.000	0.000	0.000	0.000
105	A	105	PHE	0	0.027	0.011	52.927	-0.062	-0.062	0.000	0.000	0.000	0.000
106	A	106	ILE	0	-0.020	0.000	50.729	0.064	0.064	0.000	0.000	0.000	0.000
107	A	107	PRO	0	-0.008	0.010	53.422	-0.100	-0.100	0.000	0.000	0.000	0.000
108	A	108	ILE	0	0.037	0.022	53.106	-0.067	-0.067	0.000	0.000	0.000	0.000
109	A	109	PRO	0	0.016	0.003	54.969	0.114	0.114	0.000	0.000	0.000	0.000
110	A	110	GLN	0	0.026	0.011	58.106	0.110	0.110	0.000	0.000	0.000	0.000
111	A	111	TRP	0	0.019	0.005	57.996	0.067	0.067	0.000	0.000	0.000	0.000
112	A	112	ILE	0	-0.002	0.005	57.565	0.065	0.065	0.000	0.000	0.000	0.000
113	A	113	LEU	0	0.018	0.010	58.546	0.039	0.039	0.000	0.000	0.000	0.000
114	A	114	GLN	0	-0.003	0.000	61.870	0.068	0.068	0.000	0.000	0.000	0.000
115	A	115	ILE	0	-0.053	-0.027	62.656	0.077	0.077	0.000	0.000	0.000	0.000
116	A	116	GLY	0	-0.002	-0.023	62.502	0.041	0.041	0.000	0.000	0.000	0.000
117	A	117	ASP	-1	-0.974	-0.971	63.421	-4.758	-4.758	0.000	0.000	0.000	0.000
118	A	118	LYS	1	0.944	0.968	66.560	4.494	4.494	0.000	0.000	0.000	0.000
119	A	119	ASN	0	-0.037	-0.027	64.315	0.061	0.061	0.000	0.000	0.000	0.000
120	A	120	PRO	0	0.091	0.039	63.504	-0.095	-0.095	0.000	0.000	0.000	0.000
121	A	121	ASP	-1	-0.838	-0.902	61.842	-5.095	-5.095	0.000	0.000	0.000	0.000
122	A	122	ILE	0	0.000	0.018	59.160	-0.068	-0.068	0.000	0.000	0.000	0.000
123	A	123	PHE	0	0.003	0.025	57.233	-0.106	-0.106	0.000	0.000	0.000	0.000
124	A	124	TYR	0	0.070	0.038	50.286	0.036	0.036	0.000	0.000	0.000	0.000
125	A	125	THR	0	-0.012	-0.008	55.817	0.081	0.081	0.000	0.000	0.000	0.000
126	A	126	ASN	0	0.025	0.003	57.387	0.008	0.008	0.000	0.000	0.000	0.000
127	A	127	ARG	1	0.867	0.913	58.505	5.484	5.484	0.000	0.000	0.000	0.000
128	A	128	ALA	0	-0.057	-0.020	61.271	0.089	0.089	0.000	0.000	0.000	0.000
129	A	129	GLY	0	0.001	0.008	62.489	0.089	0.089	0.000	0.000	0.000	0.000
130	A	130	ASN	0	-0.048	-0.020	60.107	0.110	0.110	0.000	0.000	0.000	0.000
131	A	131	ARG	1	0.826	0.893	59.766	5.048	5.048	0.000	0.000	0.000	0.000
132	A	132	ASN	0	-0.054	-0.045	52.911	0.063	0.063	0.000	0.000	0.000	0.000
133	A	133	GLN	0	-0.003	-0.012	56.467	-0.029	-0.029	0.000	0.000	0.000	0.000
134	A	134	GLU	-1	-0.871	-0.922	51.140	-6.311	-6.311	0.000	0.000	0.000	0.000
135	A	135	TYR	0	0.049	0.010	48.095	-0.102	-0.102	0.000	0.000	0.000	0.000
136	A	136	LEU	0	-0.035	-0.007	52.555	0.113	0.113	0.000	0.000	0.000	0.000
137	A	137	SER	0	-0.026	-0.041	52.738	-0.162	-0.162	0.000	0.000	0.000	0.000
138	A	138	LEU	0	0.046	0.024	49.288	0.053	0.053	0.000	0.000	0.000	0.000
139	A	139	GLY	0	-0.033	-0.011	52.556	0.020	0.020	0.000	0.000	0.000	0.000
140	A	140	VAL	0	-0.057	-0.055	55.655	0.115	0.115	0.000	0.000	0.000	0.000
141	A	141	ASP	-1	-0.777	-0.867	50.777	-6.368	-6.368	0.000	0.000	0.000	0.000
142	A	142	ASN	0	-0.044	-0.037	52.280	-0.018	-0.018	0.000	0.000	0.000	0.000
143	A	143	GLN	0	0.012	0.027	56.008	0.178	0.178	0.000	0.000	0.000	0.000
144	A	144	ARG	1	0.798	0.891	58.313	5.409	5.409	0.000	0.000	0.000	0.000
145	A	145	LEU	0	0.012	0.002	61.040	0.107	0.107	0.000	0.000	0.000	0.000
146	A	146	PHE	0	0.016	0.006	58.038	0.080	0.080	0.000	0.000	0.000	0.000
147	A	147	GLN	0	-0.007	-0.016	61.475	-0.082	-0.082	0.000	0.000	0.000	0.000
148	A	148	GLY	0	0.011	0.012	63.438	0.002	0.002	0.000	0.000	0.000	0.000
149	A	149	ARG	1	0.801	0.879	55.826	5.705	5.705	0.000	0.000	0.000	0.000
150	A	150	THR	0	-0.044	-0.048	55.101	0.054	0.054	0.000	0.000	0.000	0.000
151	A	151	ALA	0	0.038	0.018	53.870	-0.044	-0.044	0.000	0.000	0.000	0.000
152	A	152	LEU	0	0.049	0.024	49.097	-0.075	-0.075	0.000	0.000	0.000	0.000
153	A	153	GLU	-1	-0.853	-0.895	51.232	-5.744	-5.744	0.000	0.000	0.000	0.000
154	A	154	MET	0	-0.052	-0.012	53.315	0.030	0.030	0.000	0.000	0.000	0.000
155	A	155	TYR	0	0.031	0.017	48.474	-0.035	-0.035	0.000	0.000	0.000	0.000
156	A	156	ARG	1	0.962	0.975	48.296	6.057	6.057	0.000	0.000	0.000	0.000
157	A	157	ASP	-1	-0.804	-0.876	49.272	-5.964	-5.964	0.000	0.000	0.000	0.000
158	A	158	PHE	0	-0.015	0.007	47.893	0.030	0.030	0.000	0.000	0.000	0.000
159	A	159	MET	0	0.014	0.007	44.545	-0.136	-0.136	0.000	0.000	0.000	0.000
160	A	160	GLU	-1	-0.925	-0.953	46.319	-6.584	-6.584	0.000	0.000	0.000	0.000
161	A	161	SER	0	0.001	0.005	48.400	-0.033	-0.033	0.000	0.000	0.000	0.000
162	A	162	PHE	0	0.046	0.017	42.063	-0.006	-0.006	0.000	0.000	0.000	0.000
163	A	163	ARG	1	0.775	0.868	43.475	6.891	6.891	0.000	0.000	0.000	0.000
164	A	164	ASP	-1	-0.849	-0.914	45.250	-6.753	-6.753	0.000	0.000	0.000	0.000
165	A	165	ASN	0	-0.083	-0.059	48.041	0.090	0.090	0.000	0.000	0.000	0.000
166	A	166	MET	0	-0.029	0.001	43.847	0.004	0.004	0.000	0.000	0.000	0.000
167	A	167	ALA	0	0.050	0.034	43.314	-0.206	-0.206	0.000	0.000	0.000	0.000
168	A	168	ASP	-1	-0.815	-0.878	42.393	-7.347	-7.347	0.000	0.000	0.000	0.000
169	A	169	PHE	0	0.004	-0.008	40.840	-0.163	-0.163	0.000	0.000	0.000	0.000
170	A	170	LEU	0	-0.017	0.000	38.686	-0.265	-0.265	0.000	0.000	0.000	0.000
171	A	171	LYS	0	-0.014	-0.003	37.645	-0.260	-0.260	0.000	0.000	0.000	0.000
172	A	172	ALA	0	-0.081	-0.038	37.394	-0.198	-0.198	0.000	0.000	0.000	0.000
173	A	173	GLY	0	0.035	0.033	34.350	-0.265	-0.265	0.000	0.000	0.000	0.000
174	A	174	ASP	-1	-0.822	-0.903	34.352	-8.710	-8.710	0.000	0.000	0.000	0.000
175	A	175	ILE	0	-0.022	-0.011	36.192	-0.096	-0.096	0.000	0.000	0.000	0.000
176	A	176	VAL	0	-0.033	-0.008	30.810	-0.083	-0.083	0.000	0.000	0.000	0.000
177	A	177	ASP	-1	-0.766	-0.871	32.225	-10.222	-10.222	0.000	0.000	0.000	0.000
178	A	178	ILE	0	-0.025	-0.010	35.131	0.267	0.267	0.000	0.000	0.000	0.000
179	A	179	GLU	-1	-0.850	-0.945	35.300	-9.100	-9.100	0.000	0.000	0.000	0.000
180	A	180	VAL	0	0.004	-0.010	38.880	0.259	0.259	0.000	0.000	0.000	0.000
181	A	181	GLY	0	0.032	0.032	41.795	-0.049	-0.049	0.000	0.000	0.000	0.000
182	A	182	CYS	0	-0.075	-0.048	42.434	0.147	0.147	0.000	0.000	0.000	0.000
183	A	183	GLY	0	0.063	0.026	44.821	0.109	0.109	0.000	0.000	0.000	0.000
184	A	184	ALA	0	0.005	0.006	47.051	0.007	0.007	0.000	0.000	0.000	0.000
185	A	185	ALA	0	-0.006	-0.006	44.063	-0.133	-0.133	0.000	0.000	0.000	0.000
186	A	186	GLY	0	0.042	0.033	43.341	-0.163	-0.163	0.000	0.000	0.000	0.000
187	A	187	GLU	-1	-0.828	-0.902	40.672	-7.882	-7.882	0.000	0.000	0.000	0.000
188	A	188	LEU	0	-0.027	-0.015	40.301	0.208	0.208	0.000	0.000	0.000	0.000
189	A	189	ARG	1	0.847	0.910	42.570	6.963	6.963	0.000	0.000	0.000	0.000
190	A	190	TYR	0	-0.021	-0.021	45.078	0.188	0.188	0.000	0.000	0.000	0.000
191	A	191	PRO	0	-0.035	-0.019	47.960	-0.092	-0.092	0.000	0.000	0.000	0.000
192	A	192	SER	0	-0.002	-0.002	48.169	0.100	0.100	0.000	0.000	0.000	0.000
193	A	193	TYR	0	0.016	0.000	43.605	0.088	0.088	0.000	0.000	0.000	0.000
194	A	194	PRO	0	-0.012	0.008	50.178	-0.072	-0.072	0.000	0.000	0.000	0.000
195	A	195	GLU	-1	-0.869	-0.937	51.294	-6.087	-6.087	0.000	0.000	0.000	0.000
196	A	196	THR	0	-0.015	-0.014	53.395	0.110	0.110	0.000	0.000	0.000	0.000
197	A	197	GLN	0	-0.016	0.002	56.071	0.149	0.149	0.000	0.000	0.000	0.000
198	A	198	GLY	0	0.015	0.014	56.916	0.067	0.067	0.000	0.000	0.000	0.000
199	A	199	TRP	0	-0.083	-0.030	46.847	-0.006	-0.006	0.000	0.000	0.000	0.000
200	A	200	VAL	0	0.030	0.008	51.631	-0.027	-0.027	0.000	0.000	0.000	0.000
201	A	201	PHE	0	0.017	0.032	43.462	-0.035	-0.035	0.000	0.000	0.000	0.000
202	A	202	PRO	0	-0.011	-0.005	46.870	0.067	0.067	0.000	0.000	0.000	0.000
203	A	203	GLY	0	0.050	0.014	48.285	-0.027	-0.027	0.000	0.000	0.000	0.000
204	A	204	ILE	0	-0.043	-0.023	49.172	-0.137	-0.137	0.000	0.000	0.000	0.000
205	A	205	GLY	0	0.032	0.029	49.642	-0.100	-0.100	0.000	0.000	0.000	0.000
206	A	206	GLU	-1	-0.888	-0.951	51.460	-5.477	-5.477	0.000	0.000	0.000	0.000
207	A	207	PHE	0	0.014	-0.004	50.287	-0.089	-0.089	0.000	0.000	0.000	0.000
208	A	208	GLN	0	0.022	-0.007	52.607	0.104	0.104	0.000	0.000	0.000	0.000
209	A	209	CYS	0	-0.019	-0.020	54.144	-0.021	-0.021	0.000	0.000	0.000	0.000
210	A	210	TYR	0	-0.043	-0.044	55.815	0.047	0.047	0.000	0.000	0.000	0.000
211	A	211	ASP	-1	-0.764	-0.842	57.354	-5.508	-5.508	0.000	0.000	0.000	0.000
212	A	212	LYS	1	0.834	0.896	60.453	4.925	4.925	0.000	0.000	0.000	0.000
213	A	213	TYR	0	0.001	0.008	59.123	0.068	0.068	0.000	0.000	0.000	0.000
214	A	214	MET	0	0.013	0.015	52.842	-0.038	-0.038	0.000	0.000	0.000	0.000
215	A	215	VAL	0	-0.010	-0.013	57.909	-0.001	-0.001	0.000	0.000	0.000	0.000
216	A	216	ALA	0	-0.043	-0.020	60.829	0.035	0.035	0.000	0.000	0.000	0.000
217	A	217	ASP	-1	-0.765	-0.856	55.892	-5.830	-5.830	0.000	0.000	0.000	0.000
218	A	218	TRP	0	0.018	0.007	55.273	-0.057	-0.057	0.000	0.000	0.000	0.000
219	A	219	LYS	1	0.931	0.950	58.676	5.046	5.046	0.000	0.000	0.000	0.000
220	A	220	GLU	-1	-0.980	-0.973	59.322	-5.339	-5.339	0.000	0.000	0.000	0.000
221	A	221	ALA	0	0.033	0.004	56.145	0.012	0.012	0.000	0.000	0.000	0.000
222	A	222	VAL	0	-0.023	-0.010	58.227	-0.026	-0.026	0.000	0.000	0.000	0.000
223	A	223	LYS	1	0.928	0.967	59.794	4.954	4.954	0.000	0.000	0.000	0.000
224	A	224	GLN	0	-0.038	-0.018	58.606	0.104	0.104	0.000	0.000	0.000	0.000
225	A	225	ALA	0	-0.026	0.001	57.555	-0.058	-0.058	0.000	0.000	0.000	0.000
226	A	226	GLY	0	-0.028	-0.010	59.206	-0.005	-0.005	0.000	0.000	0.000	0.000
227	A	227	ASN	0	-0.027	-0.003	59.394	0.142	0.142	0.000	0.000	0.000	0.000
228	A	228	ALA	0	0.004	-0.018	62.958	-0.029	-0.029	0.000	0.000	0.000	0.000
229	A	229	ASP	-1	-0.942	-0.964	65.196	-4.933	-4.933	0.000	0.000	0.000	0.000
230	A	230	TRP	0	0.022	0.011	56.915	-0.077	-0.077	0.000	0.000	0.000	0.000
231	A	231	GLU	-1	-0.973	-0.984	61.943	-4.918	-4.918	0.000	0.000	0.000	0.000
232	A	232	MET	0	-0.018	0.013	57.387	-0.084	-0.084	0.000	0.000	0.000	0.000
233	A	233	PRO	0	-0.004	0.012	55.418	0.097	0.097	0.000	0.000	0.000	0.000
234	A	234	GLY	0	0.088	0.051	58.717	0.035	0.035	0.000	0.000	0.000	0.000
235	A	235	LYS	1	0.915	0.932	60.522	4.764	4.764	0.000	0.000	0.000	0.000
236	A	236	GLY	0	0.023	0.015	60.441	-0.026	-0.026	0.000	0.000	0.000	0.000
237	A	237	ALA	0	0.029	-0.002	56.148	-0.079	-0.079	0.000	0.000	0.000	0.000
238	A	238	GLY	0	0.021	0.035	55.974	-0.094	-0.094	0.000	0.000	0.000	0.000
239	A	239	THR	0	-0.051	-0.043	57.294	0.064	0.064	0.000	0.000	0.000	0.000
240	A	240	TYR	0	0.035	0.002	53.693	-0.115	-0.115	0.000	0.000	0.000	0.000
241	A	241	ASN	0	0.033	0.009	53.071	-0.227	-0.227	0.000	0.000	0.000	0.000
242	A	242	ASP	-1	-0.852	-0.903	54.874	-5.513	-5.513	0.000	0.000	0.000	0.000
243	A	243	THR	0	0.031	0.010	51.778	-0.156	-0.156	0.000	0.000	0.000	0.000
244	A	244	PRO	0	0.044	0.011	48.567	0.133	0.133	0.000	0.000	0.000	0.000
245	A	245	ASP	-1	-0.815	-0.911	51.701	-6.157	-6.157	0.000	0.000	0.000	0.000
246	A	246	LYS	1	0.837	0.929	54.021	5.649	5.649	0.000	0.000	0.000	0.000
247	A	247	THR	0	-0.066	-0.005	54.642	0.120	0.120	0.000	0.000	0.000	0.000
248	A	248	GLU	-1	-0.874	-0.903	56.256	-5.523	-5.523	0.000	0.000	0.000	0.000
249	A	249	PHE	0	0.059	0.011	51.903	-0.051	-0.051	0.000	0.000	0.000	0.000
250	A	250	PHE	0	0.025	0.000	50.248	-0.093	-0.093	0.000	0.000	0.000	0.000
251	A	251	ARG	1	0.909	0.991	51.088	5.495	5.495	0.000	0.000	0.000	0.000
252	A	252	PRO	0	0.033	-0.005	50.060	-0.046	-0.046	0.000	0.000	0.000	0.000
253	A	253	ASN	0	-0.045	-0.029	51.444	0.041	0.041	0.000	0.000	0.000	0.000
254	A	254	GLY	0	0.042	0.031	53.051	0.142	0.142	0.000	0.000	0.000	0.000
255	A	255	THR	0	-0.063	-0.065	54.093	-0.077	-0.077	0.000	0.000	0.000	0.000
256	A	256	TYR	0	-0.025	-0.014	47.044	0.033	0.033	0.000	0.000	0.000	0.000
257	A	257	LYS	1	0.889	0.956	49.761	6.023	6.023	0.000	0.000	0.000	0.000
258	A	258	THR	0	-0.026	-0.007	51.653	0.023	0.023	0.000	0.000	0.000	0.000
259	A	259	ASP	-1	-0.856	-0.923	53.672	-5.993	-5.993	0.000	0.000	0.000	0.000
260	A	260	MET	0	0.043	0.023	54.315	-0.042	-0.042	0.000	0.000	0.000	0.000
261	A	261	GLY	0	0.010	0.013	53.541	-0.016	-0.016	0.000	0.000	0.000	0.000
262	A	262	LYS	1	0.875	0.924	49.537	6.183	6.183	0.000	0.000	0.000	0.000
263	A	263	PHE	0	0.000	0.019	50.318	-0.129	-0.129	0.000	0.000	0.000	0.000
264	A	264	PHE	0	0.029	0.005	52.448	-0.050	-0.050	0.000	0.000	0.000	0.000
265	A	265	LEU	0	0.006	0.004	48.145	-0.046	-0.046	0.000	0.000	0.000	0.000
266	A	266	THR	0	-0.020	-0.009	47.406	-0.206	-0.206	0.000	0.000	0.000	0.000
267	A	267	TRP	0	-0.044	-0.023	48.540	-0.105	-0.105	0.000	0.000	0.000	0.000
268	A	268	TYR	0	-0.023	-0.018	48.974	0.005	0.005	0.000	0.000	0.000	0.000
269	A	269	SER	0	-0.007	-0.017	44.637	-0.085	-0.085	0.000	0.000	0.000	0.000
270	A	270	ASN	0	0.024	-0.004	45.699	-0.215	-0.215	0.000	0.000	0.000	0.000
271	A	271	LYS	1	0.856	0.915	46.907	6.022	6.022	0.000	0.000	0.000	0.000
272	A	272	LEU	0	-0.024	0.012	43.920	0.014	0.014	0.000	0.000	0.000	0.000
273	A	273	ILE	0	0.006	-0.006	41.625	-0.095	-0.095	0.000	0.000	0.000	0.000
274	A	274	ILE	0	-0.008	-0.002	43.868	-0.085	-0.085	0.000	0.000	0.000	0.000
275	A	275	HIS	1	0.792	0.871	46.449	6.709	6.709	0.000	0.000	0.000	0.000
276	A	276	GLY	0	0.045	0.018	42.712	-0.014	-0.014	0.000	0.000	0.000	0.000
277	A	277	ASP	-1	-0.804	-0.899	42.467	-7.536	-7.536	0.000	0.000	0.000	0.000
278	A	278	GLN	0	0.045	0.022	43.504	0.021	0.021	0.000	0.000	0.000	0.000
279	A	279	VAL	0	0.019	0.008	44.154	0.038	0.038	0.000	0.000	0.000	0.000
280	A	280	LEU	0	0.005	-0.010	38.975	-0.033	-0.033	0.000	0.000	0.000	0.000
281	A	281	GLU	-1	-0.848	-0.909	41.533	-7.246	-7.246	0.000	0.000	0.000	0.000
282	A	282	GLU	-1	-0.872	-0.921	43.770	-6.638	-6.638	0.000	0.000	0.000	0.000
283	A	283	ALA	0	0.014	0.009	41.145	-0.006	-0.006	0.000	0.000	0.000	0.000
284	A	284	ASN	0	0.025	0.039	39.273	-0.347	-0.347	0.000	0.000	0.000	0.000
285	A	285	LYS	1	0.786	0.864	41.034	6.723	6.723	0.000	0.000	0.000	0.000
286	A	286	VAL	0	-0.032	0.006	43.906	0.067	0.067	0.000	0.000	0.000	0.000
287	A	287	PHE	0	0.038	0.006	39.145	0.035	0.035	0.000	0.000	0.000	0.000
288	A	288	VAL	0	-0.023	-0.003	38.565	-0.249	-0.249	0.000	0.000	0.000	0.000
289	A	289	GLY	0	-0.060	-0.022	37.230	0.156	0.156	0.000	0.000	0.000	0.000
290	A	290	LEU	0	-0.017	-0.001	37.247	-0.075	-0.075	0.000	0.000	0.000	0.000
291	A	291	ARG	1	0.806	0.892	30.331	9.936	9.936	0.000	0.000	0.000	0.000
292	A	292	VAL	0	-0.006	-0.010	34.164	0.035	0.035	0.000	0.000	0.000	0.000
293	A	293	ASN	0	-0.020	-0.002	29.624	-0.090	-0.090	0.000	0.000	0.000	0.000
294	A	294	ILE	0	-0.026	-0.009	33.446	0.286	0.286	0.000	0.000	0.000	0.000
295	A	295	ALA	0	0.024	0.013	34.099	-0.275	-0.275	0.000	0.000	0.000	0.000
296	A	296	ALA	0	0.011	0.005	35.805	0.323	0.323	0.000	0.000	0.000	0.000
297	A	297	LYS	1	0.846	0.921	36.340	8.144	8.144	0.000	0.000	0.000	0.000
298	A	298	VAL	0	-0.021	-0.013	36.108	0.237	0.237	0.000	0.000	0.000	0.000
299	A	299	SER	0	0.036	0.021	37.097	-0.099	-0.099	0.000	0.000	0.000	0.000
300	A	300	GLY	0	0.005	0.003	37.272	-0.021	-0.021	0.000	0.000	0.000	0.000
301	A	301	ILE	0	-0.066	-0.033	37.900	0.114	0.114	0.000	0.000	0.000	0.000
302	A	302	HIS	0	0.082	0.048	37.687	-0.017	-0.017	0.000	0.000	0.000	0.000
303	A	303	TRP	0	0.010	0.005	39.430	-0.117	-0.117	0.000	0.000	0.000	0.000
304	A	304	TRP	0	-0.044	-0.055	42.849	0.016	0.016	0.000	0.000	0.000	0.000
305	A	305	TYR	0	0.031	0.019	35.205	0.015	0.015	0.000	0.000	0.000	0.000
306	A	306	ASN	0	-0.046	-0.024	37.611	-0.116	-0.116	0.000	0.000	0.000	0.000
307	A	307	HIS	0	-0.048	-0.036	41.112	0.053	0.053	0.000	0.000	0.000	0.000
308	A	308	VAL	0	-0.008	-0.010	43.706	-0.106	-0.106	0.000	0.000	0.000	0.000
309	A	309	SER	0	-0.030	-0.027	45.337	-0.045	-0.045	0.000	0.000	0.000	0.000
310	A	310	HIS	1	0.837	0.915	39.101	7.816	7.816	0.000	0.000	0.000	0.000
311	A	311	ALA	0	0.024	0.015	44.259	-0.028	-0.028	0.000	0.000	0.000	0.000
312	A	312	ALA	0	0.072	0.039	44.930	0.073	0.073	0.000	0.000	0.000	0.000
313	A	313	GLU	-1	-0.716	-0.811	39.627	-8.023	-8.023	0.000	0.000	0.000	0.000
314	A	314	LEU	0	-0.045	-0.018	43.756	0.065	0.065	0.000	0.000	0.000	0.000
315	A	315	THR	0	-0.038	-0.024	46.601	0.027	0.027	0.000	0.000	0.000	0.000
316	A	316	ALA	0	0.035	0.032	44.783	0.106	0.106	0.000	0.000	0.000	0.000
317	A	317	GLY	0	0.014	0.012	45.963	-0.028	-0.028	0.000	0.000	0.000	0.000
318	A	318	PHE	0	0.030	0.016	40.441	-0.066	-0.066	0.000	0.000	0.000	0.000
319	A	319	TYR	0	-0.013	-0.014	42.877	0.049	0.049	0.000	0.000	0.000	0.000
320	A	320	ASN	0	-0.019	-0.006	37.423	-0.166	-0.166	0.000	0.000	0.000	0.000
321	A	321	VAL	0	-0.023	-0.019	40.895	0.159	0.159	0.000	0.000	0.000	0.000
322	A	322	ALA	0	0.023	0.014	39.741	-0.195	-0.195	0.000	0.000	0.000	0.000
323	A	323	GLY	0	-0.038	-0.026	39.012	0.165	0.165	0.000	0.000	0.000	0.000
324	A	324	ARG	1	0.877	0.944	39.985	7.393	7.393	0.000	0.000	0.000	0.000
325	A	325	ASP	-1	-0.758	-0.854	34.087	-9.159	-9.159	0.000	0.000	0.000	0.000
326	A	326	GLY	0	0.000	-0.017	37.572	0.118	0.118	0.000	0.000	0.000	0.000
327	A	327	TYR	0	-0.035	-0.044	35.017	0.112	0.112	0.000	0.000	0.000	0.000
328	A	328	ARG	1	0.852	0.914	30.821	9.874	9.874	0.000	0.000	0.000	0.000
329	A	329	PRO	0	-0.026	-0.010	34.845	-0.077	-0.077	0.000	0.000	0.000	0.000
330	A	330	ILE	0	0.019	0.011	36.865	0.097	0.097	0.000	0.000	0.000	0.000
331	A	331	ALA	0	0.010	0.012	32.037	-0.024	-0.024	0.000	0.000	0.000	0.000
332	A	332	ARG	1	0.777	0.856	33.987	8.989	8.989	0.000	0.000	0.000	0.000
333	A	333	MET	0	-0.059	-0.006	35.433	0.061	0.061	0.000	0.000	0.000	0.000
334	A	334	LEU	0	0.019	-0.012	34.591	0.065	0.065	0.000	0.000	0.000	0.000
335	A	335	ALA	0	0.008	0.006	32.514	-0.087	-0.087	0.000	0.000	0.000	0.000
336	A	336	ARG	1	0.715	0.852	33.743	7.506	7.506	0.000	0.000	0.000	0.000
337	A	337	HIS	0	0.024	0.003	36.763	-0.089	-0.089	0.000	0.000	0.000	0.000
338	A	338	HIS	0	-0.031	-0.019	32.050	-0.232	-0.232	0.000	0.000	0.000	0.000
339	A	339	ALA	0	0.001	0.012	32.746	-0.104	-0.104	0.000	0.000	0.000	0.000
340	A	340	THR	0	-0.017	-0.010	29.929	-0.320	-0.320	0.000	0.000	0.000	0.000
341	A	341	LEU	0	-0.021	-0.007	31.335	0.377	0.377	0.000	0.000	0.000	0.000
342	A	342	ASN	0	-0.018	-0.016	31.403	-0.435	-0.435	0.000	0.000	0.000	0.000
343	A	343	PHE	0	0.034	-0.007	31.976	0.321	0.321	0.000	0.000	0.000	0.000
344	A	344	THR	0	-0.009	-0.025	33.378	-0.247	-0.247	0.000	0.000	0.000	0.000
345	A	345	CYS	0	-0.032	-0.013	34.495	0.223	0.223	0.000	0.000	0.000	0.000
346	A	346	LEU	0	0.027	0.014	28.659	-0.223	-0.223	0.000	0.000	0.000	0.000
347	A	347	GLU	-1	-0.758	-0.893	30.313	-9.293	-9.293	0.000	0.000	0.000	0.000
348	A	348	MET	0	-0.069	-0.016	32.206	-0.050	-0.050	0.000	0.000	0.000	0.000
349	A	349	ARG	1	0.904	0.941	28.960	9.924	9.924	0.000	0.000	0.000	0.000
350	A	350	ASP	-1	-0.753	-0.873	33.638	-9.029	-9.029	0.000	0.000	0.000	0.000
351	A	351	SER	0	-0.042	-0.029	35.642	0.155	0.155	0.000	0.000	0.000	0.000
352	A	352	GLU	-1	-0.845	-0.892	35.420	-8.809	-8.809	0.000	0.000	0.000	0.000
353	A	353	GLN	0	0.014	0.007	38.449	0.268	0.268	0.000	0.000	0.000	0.000
354	A	354	PRO	0	0.026	0.018	41.530	-0.016	-0.016	0.000	0.000	0.000	0.000
355	A	355	ALA	0	0.019	0.003	43.374	-0.027	-0.027	0.000	0.000	0.000	0.000
356	A	356	GLU	-1	-0.975	-0.990	44.396	-6.407	-6.407	0.000	0.000	0.000	0.000
357	A	357	ALA	0	0.016	0.011	44.237	0.060	0.060	0.000	0.000	0.000	0.000
358	A	358	LYS	1	0.857	0.923	43.122	7.055	7.055	0.000	0.000	0.000	0.000
359	A	359	SER	0	-0.014	-0.012	39.763	-0.152	-0.152	0.000	0.000	0.000	0.000
360	A	360	ALA	0	0.004	0.009	36.421	-0.024	-0.024	0.000	0.000	0.000	0.000
361	A	361	PRO	0	0.031	0.024	34.544	-0.179	-0.179	0.000	0.000	0.000	0.000
362	A	362	GLN	0	-0.001	0.006	29.869	-0.055	-0.055	0.000	0.000	0.000	0.000
363	A	363	GLU	0	-0.049	-0.062	30.478	-0.212	-0.212	0.000	0.000	0.000	0.000
364	A	364	LEU	0	-0.011	0.007	32.121	-0.158	-0.158	0.000	0.000	0.000	0.000
365	A	365	VAL	0	0.019	0.009	28.383	-0.131	-0.131	0.000	0.000	0.000	0.000
366	A	366	GLN	0	-0.006	0.006	26.786	-0.019	-0.019	0.000	0.000	0.000	0.000
367	A	367	GLN	0	-0.033	-0.002	28.398	-0.193	-0.193	0.000	0.000	0.000	0.000
368	A	368	VAL	0	0.004	0.002	30.656	-0.142	-0.142	0.000	0.000	0.000	0.000
369	A	369	LEU	0	0.029	0.018	26.078	-0.071	-0.071	0.000	0.000	0.000	0.000
370	A	370	SER	0	-0.040	-0.032	26.049	-0.478	-0.478	0.000	0.000	0.000	0.000
371	A	371	SER	0	-0.078	-0.076	27.094	-0.284	-0.284	0.000	0.000	0.000	0.000
372	A	372	GLY	0	0.040	0.031	29.377	0.199	0.199	0.000	0.000	0.000	0.000
373	A	373	TRP	0	0.047	0.005	23.655	-0.076	-0.076	0.000	0.000	0.000	0.000
374	A	374	LYS	1	0.784	0.874	25.895	10.921	10.921	0.000	0.000	0.000	0.000
375	A	375	GLU	-1	-0.807	-0.862	27.492	-9.682	-9.682	0.000	0.000	0.000	0.000
376	A	376	TYR	0	-0.058	-0.033	23.798	-0.054	-0.054	0.000	0.000	0.000	0.000
377	A	377	ILE	0	0.028	0.044	27.342	0.004	0.004	0.000	0.000	0.000	0.000
378	A	378	ASP	-1	-0.890	-0.945	24.944	-12.996	-12.996	0.000	0.000	0.000	0.000
379	A	379	VAL	0	-0.060	-0.041	26.481	0.529	0.529	0.000	0.000	0.000	0.000
380	A	380	ALA	0	0.019	0.020	26.811	-0.494	-0.494	0.000	0.000	0.000	0.000
381	A	381	GLY	0	0.025	-0.008	29.190	0.160	0.160	0.000	0.000	0.000	0.000
382	A	382	GLU	-1	-0.771	-0.866	31.246	-8.797	-8.797	0.000	0.000	0.000	0.000
383	A	383	ASN	0	-0.053	-0.031	33.288	-0.120	-0.120	0.000	0.000	0.000	0.000
384	A	384	ALA	0	0.027	0.011	34.758	0.171	0.171	0.000	0.000	0.000	0.000
385	A	385	LEU	0	-0.025	-0.035	37.938	0.257	0.257	0.000	0.000	0.000	0.000
386	A	386	PRO	0	-0.013	-0.014	38.147	-0.252	-0.252	0.000	0.000	0.000	0.000
387	A	387	ARG	1	0.761	0.854	35.521	8.834	8.834	0.000	0.000	0.000	0.000
388	A	388	TYR	0	0.070	0.054	35.829	-0.134	-0.134	0.000	0.000	0.000	0.000
389	A	389	ASP	-1	-0.744	-0.848	34.906	-9.034	-9.034	0.000	0.000	0.000	0.000
390	A	390	ALA	0	0.059	0.010	30.085	-0.220	-0.220	0.000	0.000	0.000	0.000
391	A	391	THR	0	-0.049	-0.019	29.902	-0.467	-0.467	0.000	0.000	0.000	0.000
392	A	392	ALA	0	0.063	0.038	30.743	-0.270	-0.270	0.000	0.000	0.000	0.000
393	A	393	TYR	0	0.010	0.002	28.715	-0.297	-0.297	0.000	0.000	0.000	0.000
394	A	394	ASN	0	0.039	0.016	25.890	-0.744	-0.744	0.000	0.000	0.000	0.000
395	A	395	GLN	0	0.025	0.031	25.570	-0.382	-0.382	0.000	0.000	0.000	0.000
396	A	396	MET	0	-0.003	0.019	26.739	-0.198	-0.198	0.000	0.000	0.000	0.000
397	A	397	LEU	0	-0.011	-0.016	22.731	-0.321	-0.321	0.000	0.000	0.000	0.000
398	A	398	LEU	0	-0.074	-0.007	21.908	-0.608	-0.608	0.000	0.000	0.000	0.000
399	A	399	LYS	1	0.801	0.897	22.194	9.986	9.986	0.000	0.000	0.000	0.000
400	A	400	LEU	0	0.040	0.017	22.681	-0.106	-0.106	0.000	0.000	0.000	0.000
401	A	401	ARG	1	0.816	0.904	16.921	15.702	15.702	0.000	0.000	0.000	0.000
402	A	402	PRO	0	0.005	0.011	19.102	-0.471	-0.471	0.000	0.000	0.000	0.000
403	A	403	ASN	0	-0.090	-0.059	15.639	-0.070	-0.070	0.000	0.000	0.000	0.000
404	A	404	GLY	0	0.063	0.049	14.701	-1.214	-1.214	0.000	0.000	0.000	0.000
405	A	405	VAL	0	-0.053	-0.032	11.599	0.123	0.123	0.000	0.000	0.000	0.000
406	A	406	ASN	0	-0.016	-0.014	8.206	-4.928	-4.928	0.000	0.000	0.000	0.000
407	A	407	LEU	0	0.043	0.004	6.479	-0.258	-0.258	0.000	0.000	0.000	0.000
409	A	409	GLY	0	0.000	0.000	6.552	0.606	0.606	0.000	0.000	0.000	0.000
410	A	410	PRO	0	0.028	0.011	10.299	0.614	0.614	0.000	0.000	0.000	0.000
411	A	411	PRO	0	0.004	0.025	12.584	-1.664	-1.664	0.000	0.000	0.000	0.000
412	A	412	LYS	1	0.919	0.965	14.021	18.050	18.050	0.000	0.000	0.000	0.000
413	A	413	LEU	0	-0.026	-0.009	15.576	0.885	0.885	0.000	0.000	0.000	0.000
414	A	414	LYS	1	0.839	0.912	18.105	15.636	15.636	0.000	0.000	0.000	0.000
415	A	415	MET	0	-0.041	0.011	20.451	0.400	0.400	0.000	0.000	0.000	0.000
416	A	416	SER	0	-0.017	-0.005	23.177	-0.377	-0.377	0.000	0.000	0.000	0.000
417	A	417	GLY	0	-0.001	-0.019	25.005	-0.159	-0.159	0.000	0.000	0.000	0.000
418	A	418	LEU	0	-0.028	-0.013	26.994	0.112	0.112	0.000	0.000	0.000	0.000
419	A	419	THR	0	-0.008	-0.022	29.244	-0.132	-0.132	0.000	0.000	0.000	0.000
420	A	420	TYR	0	0.002	-0.048	32.557	0.052	0.052	0.000	0.000	0.000	0.000
421	A	421	LEU	0	-0.034	-0.016	34.227	0.193	0.193	0.000	0.000	0.000	0.000
422	A	422	ARG	1	0.906	0.940	37.814	7.744	7.744	0.000	0.000	0.000	0.000
423	A	423	LEU	0	0.015	0.022	39.446	-0.084	-0.084	0.000	0.000	0.000	0.000
424	A	424	SER	0	-0.007	-0.017	40.802	0.179	0.179	0.000	0.000	0.000	0.000
425	A	425	ASP	-1	-0.893	-0.938	42.626	-6.967	-6.967	0.000	0.000	0.000	0.000
426	A	426	ASP	-1	-0.878	-0.949	43.225	-7.145	-7.145	0.000	0.000	0.000	0.000
427	A	427	LEU	0	-0.073	-0.020	36.102	-0.170	-0.170	0.000	0.000	0.000	0.000
428	A	428	LEU	0	0.002	-0.013	38.967	-0.225	-0.225	0.000	0.000	0.000	0.000
429	A	429	GLN	0	-0.024	0.006	40.920	-0.019	-0.019	0.000	0.000	0.000	0.000
430	A	430	THR	0	-0.028	-0.024	39.964	-0.249	-0.249	0.000	0.000	0.000	0.000
431	A	431	ASP	-1	-0.886	-0.939	38.274	-8.264	-8.264	0.000	0.000	0.000	0.000
432	A	432	ASN	0	0.002	-0.016	36.933	-0.377	-0.377	0.000	0.000	0.000	0.000
433	A	433	PHE	0	-0.027	0.000	35.684	-0.351	-0.351	0.000	0.000	0.000	0.000
434	A	434	GLU	-1	-0.842	-0.912	33.930	-9.671	-9.671	0.000	0.000	0.000	0.000
435	A	435	LEU	0	-0.034	-0.024	30.595	-0.478	-0.478	0.000	0.000	0.000	0.000
436	A	436	PHE	0	0.025	0.019	30.771	-0.456	-0.456	0.000	0.000	0.000	0.000
437	A	437	LYS	1	0.891	0.926	29.586	9.721	9.721	0.000	0.000	0.000	0.000
438	A	438	LYS	1	0.769	0.876	27.224	10.174	10.174	0.000	0.000	0.000	0.000
439	A	439	PHE	0	0.031	0.011	25.947	-0.609	-0.609	0.000	0.000	0.000	0.000
440	A	440	VAL	0	0.033	0.015	25.862	-0.541	-0.541	0.000	0.000	0.000	0.000
441	A	441	LYS	1	0.797	0.889	21.305	13.855	13.855	0.000	0.000	0.000	0.000
442	A	442	LYS	1	0.841	0.912	20.364	13.835	13.835	0.000	0.000	0.000	0.000
443	A	443	MET	0	0.020	0.019	21.226	-0.784	-0.784	0.000	0.000	0.000	0.000
444	A	444	HIS	1	0.785	0.883	21.579	12.193	12.193	0.000	0.000	0.000	0.000
445	A	445	ALA	0	0.013	0.001	16.420	-0.739	-0.739	0.000	0.000	0.000	0.000
446	A	446	ASP	-1	-0.806	-0.896	17.342	-16.158	-16.158	0.000	0.000	0.000	0.000
447	A	447	LEU	0	-0.010	0.013	16.273	0.102	0.102	0.000	0.000	0.000	0.000
448	A	448	ASP	-1	-0.887	-0.943	20.015	-13.025	-13.025	0.000	0.000	0.000	0.000
449	A	449	PRO	0	-0.026	-0.017	23.252	-0.299	-0.299	0.000	0.000	0.000	0.000
450	A	450	SER	0	-0.017	-0.010	22.897	-0.101	-0.101	0.000	0.000	0.000	0.000
451	A	451	PRO	0	-0.020	-0.029	25.223	-0.022	-0.022	0.000	0.000	0.000	0.000
452	A	452	ASN	0	-0.064	-0.021	24.418	0.702	0.702	0.000	0.000	0.000	0.000
453	A	453	ALA	0	0.028	0.006	26.002	-0.265	-0.265	0.000	0.000	0.000	0.000
454	A	454	ILE	0	0.015	0.018	19.609	-0.265	-0.265	0.000	0.000	0.000	0.000
455	A	455	SER	0	0.026	0.007	20.354	-0.286	-0.286	0.000	0.000	0.000	0.000
456	A	456	PRO	0	-0.016	0.009	21.940	-0.067	-0.067	0.000	0.000	0.000	0.000
457	A	457	ALA	0	-0.024	-0.012	24.330	0.533	0.533	0.000	0.000	0.000	0.000
458	A	458	VAL	0	0.001	0.019	26.045	-0.027	-0.027	0.000	0.000	0.000	0.000
459	A	459	LEU	0	0.039	0.009	25.622	0.146	0.146	0.000	0.000	0.000	0.000
460	A	460	GLU	-1	-0.866	-0.922	29.437	-9.997	-9.997	0.000	0.000	0.000	0.000
461	A	461	ARG	1	0.831	0.915	32.372	8.673	8.673	0.000	0.000	0.000	0.000
462	A	462	SER	0	0.011	-0.002	32.563	0.294	0.294	0.000	0.000	0.000	0.000
463	A	463	ASN	0	0.016	-0.003	34.977	0.137	0.137	0.000	0.000	0.000	0.000
464	A	464	SER	0	0.018	-0.005	36.984	-0.208	-0.208	0.000	0.000	0.000	0.000
465	A	465	ALA	0	-0.021	0.007	36.879	0.109	0.109	0.000	0.000	0.000	0.000
466	A	466	ILE	0	-0.042	-0.024	38.899	0.184	0.184	0.000	0.000	0.000	0.000
467	A	467	THR	0	0.002	-0.010	41.167	-0.156	-0.156	0.000	0.000	0.000	0.000
468	A	468	ILE	0	-0.013	-0.010	42.701	0.166	0.166	0.000	0.000	0.000	0.000
469	A	469	ASP	-1	-0.920	-0.954	43.385	-7.007	-7.007	0.000	0.000	0.000	0.000
470	A	470	GLU	-1	-0.902	-0.959	40.490	-7.595	-7.595	0.000	0.000	0.000	0.000
471	A	471	LEU	0	0.005	-0.005	39.886	-0.275	-0.275	0.000	0.000	0.000	0.000
472	A	472	MET	0	0.001	0.003	40.296	-0.164	-0.164	0.000	0.000	0.000	0.000
473	A	473	GLU	-1	-0.899	-0.924	36.293	-8.966	-8.966	0.000	0.000	0.000	0.000
474	A	474	ALA	0	0.092	0.037	36.022	-0.103	-0.103	0.000	0.000	0.000	0.000
475	A	475	THR	0	-0.037	-0.019	36.313	-0.167	-0.167	0.000	0.000	0.000	0.000
476	A	476	LYS	1	0.823	0.926	35.786	8.104	8.104	0.000	0.000	0.000	0.000
477	A	477	GLY	0	0.024	0.023	35.167	-0.239	-0.239	0.000	0.000	0.000	0.000
478	A	478	SER	0	-0.003	-0.011	30.326	-0.245	-0.245	0.000	0.000	0.000	0.000
479	A	479	ARG	1	0.957	0.980	25.611	11.632	11.632	0.000	0.000	0.000	0.000
480	A	480	PRO	0	0.065	0.053	27.467	-0.217	-0.217	0.000	0.000	0.000	0.000
481	A	481	PHE	0	-0.015	-0.016	21.911	-0.271	-0.271	0.000	0.000	0.000	0.000
482	A	482	PRO	0	-0.055	-0.039	20.553	0.338	0.338	0.000	0.000	0.000	0.000
483	A	483	TRP	0	0.037	0.022	21.067	-0.577	-0.577	0.000	0.000	0.000	0.000
484	A	484	TYR	0	-0.055	-0.032	14.677	0.256	0.256	0.000	0.000	0.000	0.000
485	A	485	ASP	-1	-0.930	-0.961	21.192	-11.370	-11.370	0.000	0.000	0.000	0.000
486	A	486	VAL	0	-0.020	-0.013	21.015	0.656	0.656	0.000	0.000	0.000	0.000
487	A	487	THR	0	-0.058	-0.047	21.278	-0.365	-0.365	0.000	0.000	0.000	0.000
488	A	488	ASP	-1	-0.782	-0.895	14.837	-19.847	-19.847	0.000	0.000	0.000	0.000
489	A	489	MET	0	-0.070	-0.025	17.008	-0.500	-0.500	0.000	0.000	0.000	0.000
490	A	490	PRO	0	0.020	0.016	19.597	0.614	0.614	0.000	0.000	0.000	0.000
491	A	491	VAL	0	-0.017	-0.027	23.210	-0.173	-0.173	0.000	0.000	0.000	0.000
492	A	492	ASP	-1	-0.855	-0.907	25.948	-10.442	-10.442	0.000	0.000	0.000	0.000
493	A	493	GLY	0	-0.020	-0.014	24.135	0.311	0.311	0.000	0.000	0.000	0.000
494	A	494	SER	0	-0.044	-0.012	19.733	-0.024	-0.024	0.000	0.000	0.000	0.000
495	A	495	ASN	0	0.001	-0.009	14.247	0.919	0.919	0.000	0.000	0.000	0.000
496	A	496	PRO	0	-0.017	0.008	17.601	0.140	0.140	0.000	0.000	0.000	0.000
497	A	497	PHE	0	-0.127	-0.065	11.809	-0.233	-0.233	0.000	0.000	0.000	0.000
498	A	498	ASP	-2	-1.698	-1.830	15.028	-34.767	-34.767	0.000	0.000	0.000	0.000

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