FMO DATABASE

FMODB ID: R8KY8

Calculation Name: 1Q32-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1Q32

Chain ID: A

ChEMBL ID:

UniProt ID: P38319

Base Structure: X-ray

Registration Date: 2023-09-23

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

Apendix: None

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptAll
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	428
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-8553009.432862
FMO2-HF: Nuclear repulsion	8378558.4199
FMO2-HF: Total energy	-174451.012962
FMO2-MP2: Total energy	-174956.699312

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:79:GLY)

Summations of interaction energy for fragment #1(A:79:GLY)

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.
2.568	4.489	1.11	-1.261	-1.768	0.004

Interaction energy analysis for fragmet #1(A:79:GLY)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.059 / q_NPA : 0.023

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	81	VAL	0	-0.025	-0.011	3.838	-0.150	1.152	0.001	-0.687	-0.615	0.003
4	A	82	PHE	0	0.024	0.011	6.208	0.425	0.425	0.000	0.000	0.000	0.000
5	A	83	LYS	1	0.828	0.902	8.893	1.199	1.199	0.000	0.000	0.000	0.000
6	A	84	LEU	0	0.015	0.014	12.176	0.056	0.056	0.000	0.000	0.000	0.000
7	A	85	MET	0	-0.020	-0.001	16.003	-0.026	-0.026	0.000	0.000	0.000	0.000
8	A	86	LYS	1	0.853	0.911	17.544	0.480	0.480	0.000	0.000	0.000	0.000
9	A	87	SER	0	0.002	-0.004	20.060	0.004	0.004	0.000	0.000	0.000	0.000
10	A	88	ASP	-1	-0.828	-0.909	23.808	-0.250	-0.250	0.000	0.000	0.000	0.000
11	A	89	PHE	0	-0.049	-0.022	26.897	0.022	0.022	0.000	0.000	0.000	0.000
12	A	90	TYR	0	-0.053	-0.053	24.708	0.023	0.023	0.000	0.000	0.000	0.000
13	A	91	GLU	-1	-0.753	-0.854	21.499	-0.333	-0.333	0.000	0.000	0.000	0.000
14	A	92	ARG	1	0.819	0.914	24.826	0.171	0.171	0.000	0.000	0.000	0.000
15	A	93	GLU	-1	-0.839	-0.886	25.891	-0.170	-0.170	0.000	0.000	0.000	0.000
16	A	101	ASP	-1	-0.802	-0.897	11.323	-0.532	-0.532	0.000	0.000	0.000	0.000
17	A	102	MET	0	-0.078	-0.018	12.475	-0.122	-0.122	0.000	0.000	0.000	0.000
18	A	103	ILE	0	-0.051	-0.022	11.523	-0.112	-0.112	0.000	0.000	0.000	0.000
19	A	104	THR	0	0.048	-0.002	14.940	0.083	0.083	0.000	0.000	0.000	0.000
20	A	105	LEU	0	0.036	-0.001	16.833	-0.058	-0.058	0.000	0.000	0.000	0.000
21	A	106	LYS	1	1.029	1.022	18.604	0.264	0.264	0.000	0.000	0.000	0.000
22	A	107	ASP	-1	-0.863	-0.905	14.315	-0.547	-0.547	0.000	0.000	0.000	0.000
23	A	108	ILE	0	-0.087	-0.031	13.524	-0.059	-0.059	0.000	0.000	0.000	0.000
24	A	109	PHE	0	-0.018	-0.034	15.301	0.000	0.000	0.000	0.000	0.000	0.000
25	A	110	GLY	0	0.069	0.034	18.556	0.044	0.044	0.000	0.000	0.000	0.000
26	A	111	THR	0	-0.058	-0.030	15.058	0.048	0.048	0.000	0.000	0.000	0.000
27	A	112	GLU	-1	-0.923	-0.971	18.143	-0.155	-0.155	0.000	0.000	0.000	0.000
28	A	113	THR	0	0.045	0.032	15.310	0.004	0.004	0.000	0.000	0.000	0.000
29	A	114	LEU	0	-0.083	-0.030	16.325	-0.016	-0.016	0.000	0.000	0.000	0.000
30	A	115	LYS	1	0.855	0.928	18.111	0.157	0.157	0.000	0.000	0.000	0.000
31	A	116	ARG	1	0.819	0.876	19.067	0.231	0.231	0.000	0.000	0.000	0.000
32	A	117	SER	0	0.019	-0.005	18.311	-0.037	-0.037	0.000	0.000	0.000	0.000
33	A	118	ILE	0	-0.042	-0.014	19.012	0.045	0.045	0.000	0.000	0.000	0.000
34	A	119	LEU	0	-0.042	-0.006	19.308	-0.056	-0.056	0.000	0.000	0.000	0.000
35	A	120	PHE	0	0.036	0.010	20.318	0.040	0.040	0.000	0.000	0.000	0.000
36	A	121	SER	0	0.029	-0.006	21.924	-0.040	-0.040	0.000	0.000	0.000	0.000
37	A	122	PHE	0	-0.031	-0.001	24.456	0.023	0.023	0.000	0.000	0.000	0.000
38	A	123	GLN	0	-0.029	-0.015	27.109	0.017	0.017	0.000	0.000	0.000	0.000
39	A	124	TYR	0	-0.008	-0.024	24.785	-0.033	-0.033	0.000	0.000	0.000	0.000
40	A	125	GLU	-1	-0.795	-0.905	28.694	-0.195	-0.195	0.000	0.000	0.000	0.000
41	A	126	LEU	0	-0.007	-0.006	28.708	-0.013	-0.013	0.000	0.000	0.000	0.000
42	A	127	ASP	-1	-0.789	-0.887	29.278	-0.184	-0.184	0.000	0.000	0.000	0.000
43	A	128	PHE	0	0.031	0.024	24.422	-0.007	-0.007	0.000	0.000	0.000	0.000
44	A	129	LEU	0	-0.002	0.004	22.731	-0.016	-0.016	0.000	0.000	0.000	0.000
45	A	130	LEU	0	-0.003	-0.016	24.777	-0.016	-0.016	0.000	0.000	0.000	0.000
46	A	131	ARG	1	0.785	0.868	26.528	0.170	0.170	0.000	0.000	0.000	0.000
47	A	132	GLN	0	-0.090	-0.040	21.663	-0.022	-0.022	0.000	0.000	0.000	0.000
48	A	133	PHE	0	-0.007	-0.015	21.042	-0.027	-0.027	0.000	0.000	0.000	0.000
49	A	134	HIS	0	0.021	0.038	21.785	0.023	0.023	0.000	0.000	0.000	0.000
50	A	135	GLN	0	0.027	-0.015	23.628	-0.003	-0.003	0.000	0.000	0.000	0.000
51	A	136	ASN	0	-0.031	-0.033	22.817	0.018	0.018	0.000	0.000	0.000	0.000
52	A	137	VAL	0	-0.052	0.014	21.613	0.006	0.006	0.000	0.000	0.000	0.000
53	A	138	GLU	-1	-0.817	-0.910	23.487	-0.115	-0.115	0.000	0.000	0.000	0.000
54	A	139	ASN	0	-0.028	-0.017	23.955	-0.001	-0.001	0.000	0.000	0.000	0.000
55	A	140	ILE	0	0.029	0.020	23.192	-0.026	-0.026	0.000	0.000	0.000	0.000
56	A	141	THR	0	-0.017	0.001	23.600	0.024	0.024	0.000	0.000	0.000	0.000
57	A	142	ILE	0	0.005	-0.001	23.811	-0.029	-0.029	0.000	0.000	0.000	0.000
58	A	143	VAL	0	0.042	0.025	24.648	0.025	0.025	0.000	0.000	0.000	0.000
59	A	144	GLY	0	0.071	0.031	26.203	-0.025	-0.025	0.000	0.000	0.000	0.000
60	A	145	GLN	0	0.025	0.018	28.792	0.003	0.003	0.000	0.000	0.000	0.000
61	A	146	LYS	1	0.815	0.897	31.844	0.118	0.118	0.000	0.000	0.000	0.000
62	A	147	GLY	0	0.021	0.012	35.294	0.004	0.004	0.000	0.000	0.000	0.000
63	A	148	THR	0	-0.095	-0.056	31.079	-0.004	-0.004	0.000	0.000	0.000	0.000
64	A	149	ILE	0	-0.008	-0.014	30.199	-0.015	-0.015	0.000	0.000	0.000	0.000
65	A	150	MET	0	0.014	0.020	32.619	0.008	0.008	0.000	0.000	0.000	0.000
66	A	151	PRO	0	0.005	-0.009	33.718	-0.006	-0.006	0.000	0.000	0.000	0.000
67	A	152	ILE	0	-0.012	-0.003	31.636	-0.001	-0.001	0.000	0.000	0.000	0.000
68	A	153	GLU	-1	-0.781	-0.878	35.915	-0.097	-0.097	0.000	0.000	0.000	0.000
69	A	154	ALA	0	0.037	0.016	39.136	-0.002	-0.002	0.000	0.000	0.000	0.000
70	A	155	ARG	1	0.822	0.884	41.243	0.103	0.103	0.000	0.000	0.000	0.000
71	A	156	ALA	0	0.003	0.009	36.672	0.000	0.000	0.000	0.000	0.000	0.000
72	A	157	MET	0	-0.052	-0.007	34.774	-0.008	-0.008	0.000	0.000	0.000	0.000
73	A	158	ASP	-1	-0.764	-0.872	34.202	-0.138	-0.138	0.000	0.000	0.000	0.000
74	A	159	ALA	0	0.030	-0.004	36.022	-0.002	-0.002	0.000	0.000	0.000	0.000
75	A	160	THR	0	-0.006	0.000	30.095	0.004	0.004	0.000	0.000	0.000	0.000
76	A	161	LEU	0	0.033	0.007	30.004	-0.005	-0.005	0.000	0.000	0.000	0.000
77	A	162	ALA	0	-0.023	-0.002	32.380	-0.002	-0.002	0.000	0.000	0.000	0.000
78	A	163	VAL	0	-0.053	-0.016	30.828	0.007	0.007	0.000	0.000	0.000	0.000
79	A	164	ILE	0	0.019	0.010	26.325	0.000	0.000	0.000	0.000	0.000	0.000
80	A	165	LEU	0	0.036	0.003	29.324	-0.005	-0.005	0.000	0.000	0.000	0.000
81	A	166	LYS	1	0.852	0.917	31.568	0.108	0.108	0.000	0.000	0.000	0.000
82	A	167	LYS	1	0.863	0.959	27.093	0.168	0.168	0.000	0.000	0.000	0.000
83	A	168	VAL	0	-0.019	-0.001	27.915	-0.012	-0.012	0.000	0.000	0.000	0.000
84	A	169	LYS	1	0.807	0.903	28.098	0.157	0.157	0.000	0.000	0.000	0.000
85	A	170	LEU	0	0.027	0.020	28.387	-0.015	-0.015	0.000	0.000	0.000	0.000
86	A	171	ILE	0	-0.009	-0.006	27.243	0.014	0.014	0.000	0.000	0.000	0.000
87	A	172	GLU	-1	-0.783	-0.877	30.241	-0.142	-0.142	0.000	0.000	0.000	0.000
88	A	173	ILE	0	0.008	0.012	29.117	0.010	0.010	0.000	0.000	0.000	0.000
89	A	174	THR	0	0.014	0.000	32.484	-0.001	-0.001	0.000	0.000	0.000	0.000
90	A	175	MET	0	-0.050	-0.019	30.954	-0.004	-0.004	0.000	0.000	0.000	0.000
91	A	176	PRO	0	-0.003	-0.006	35.845	0.004	0.004	0.000	0.000	0.000	0.000
92	A	177	PRO	0	0.077	0.036	37.273	-0.007	-0.007	0.000	0.000	0.000	0.000
93	A	178	PHE	0	0.018	0.007	36.697	0.001	0.001	0.000	0.000	0.000	0.000
94	A	179	ALA	0	-0.012	0.014	33.793	0.001	0.001	0.000	0.000	0.000	0.000
95	A	180	SER	0	0.010	0.011	30.196	0.003	0.003	0.000	0.000	0.000	0.000
96	A	181	HIS	0	0.007	-0.002	25.168	-0.003	-0.003	0.000	0.000	0.000	0.000
97	A	182	HIS	0	-0.045	-0.029	25.236	-0.009	-0.009	0.000	0.000	0.000	0.000
98	A	183	THR	0	0.000	-0.009	20.322	-0.021	-0.021	0.000	0.000	0.000	0.000
99	A	184	LYS	1	0.777	0.898	19.791	0.361	0.361	0.000	0.000	0.000	0.000
100	A	185	LEU	0	-0.060	-0.027	15.554	-0.052	-0.052	0.000	0.000	0.000	0.000
101	A	186	ILE	0	-0.012	0.010	15.349	0.063	0.063	0.000	0.000	0.000	0.000
102	A	187	ILE	0	0.001	-0.005	14.793	-0.107	-0.107	0.000	0.000	0.000	0.000
103	A	188	ASN	0	0.037	0.034	13.934	0.132	0.132	0.000	0.000	0.000	0.000
104	A	189	PHE	0	0.021	0.000	14.295	-0.046	-0.046	0.000	0.000	0.000	0.000
105	A	190	TYR	0	0.002	-0.001	12.513	-0.060	-0.060	0.000	0.000	0.000	0.000
106	A	191	ASP	-1	-0.777	-0.886	16.109	-0.116	-0.116	0.000	0.000	0.000	0.000
107	A	192	ASN	0	-0.058	-0.026	14.986	0.007	0.007	0.000	0.000	0.000	0.000
108	A	193	GLY	0	0.028	0.007	16.010	0.021	0.021	0.000	0.000	0.000	0.000
109	A	194	GLU	-1	-0.864	-0.899	11.285	-0.080	-0.080	0.000	0.000	0.000	0.000
110	A	195	CYS	0	-0.030	-0.010	11.429	-0.028	-0.028	0.000	0.000	0.000	0.000
111	A	196	LYS	1	0.901	0.966	6.072	2.479	2.479	0.000	0.000	0.000	0.000
112	A	197	ILE	0	0.024	0.015	9.773	0.179	0.179	0.000	0.000	0.000	0.000
113	A	198	PHE	0	-0.003	-0.015	10.316	-0.387	-0.387	0.000	0.000	0.000	0.000
114	A	199	LEU	0	0.006	0.009	12.704	0.159	0.159	0.000	0.000	0.000	0.000
115	A	200	PRO	0	0.057	0.031	14.846	-0.051	-0.051	0.000	0.000	0.000	0.000
116	A	201	SER	0	0.003	-0.025	17.048	0.035	0.035	0.000	0.000	0.000	0.000
117	A	202	ASN	0	-0.052	-0.030	19.585	0.010	0.010	0.000	0.000	0.000	0.000
118	A	203	ASN	0	0.021	-0.009	21.566	-0.035	-0.035	0.000	0.000	0.000	0.000
119	A	204	PHE	0	0.019	0.015	19.978	-0.011	-0.011	0.000	0.000	0.000	0.000
120	A	205	THR	0	0.042	0.016	24.845	0.022	0.022	0.000	0.000	0.000	0.000
121	A	206	SER	0	0.040	0.039	26.255	-0.028	-0.028	0.000	0.000	0.000	0.000
122	A	207	MET	0	0.022	-0.002	27.453	-0.009	-0.009	0.000	0.000	0.000	0.000
123	A	208	GLU	-1	-0.773	-0.869	25.297	-0.297	-0.297	0.000	0.000	0.000	0.000
124	A	209	THR	0	-0.054	-0.049	21.680	-0.028	-0.028	0.000	0.000	0.000	0.000
125	A	210	ASN	0	-0.014	-0.005	23.387	-0.033	-0.033	0.000	0.000	0.000	0.000
126	A	211	LEU	0	0.019	0.033	26.089	0.010	0.010	0.000	0.000	0.000	0.000
127	A	212	PRO	0	-0.021	-0.012	25.498	0.007	0.007	0.000	0.000	0.000	0.000
128	A	213	GLN	0	0.008	0.014	22.258	-0.040	-0.040	0.000	0.000	0.000	0.000
129	A	214	GLN	0	0.037	0.025	20.440	-0.019	-0.019	0.000	0.000	0.000	0.000
130	A	215	VAL	0	-0.010	-0.008	15.251	-0.008	-0.008	0.000	0.000	0.000	0.000
131	A	216	CYS	0	0.005	0.005	12.621	0.086	0.086	0.000	0.000	0.000	0.000
132	A	217	TRP	0	0.014	0.023	7.590	-0.174	-0.174	0.000	0.000	0.000	0.000
133	A	218	CYS	0	-0.027	-0.012	7.763	0.417	0.417	0.000	0.000	0.000	0.000
134	A	219	SER	0	0.038	0.009	6.480	-0.766	-0.766	0.000	0.000	0.000	0.000
135	A	220	PRO	0	-0.013	0.000	2.404	-1.682	-1.380	1.107	-0.525	-0.884	0.001
136	A	221	LEU	0	-0.031	-0.006	3.859	0.824	1.071	0.003	-0.047	-0.203	0.000
137	A	222	LEU	0	-0.011	-0.002	6.301	0.403	0.403	0.000	0.000	0.000	0.000
138	A	223	LYS	1	0.877	0.911	9.265	-0.094	-0.094	0.000	0.000	0.000	0.000
139	A	224	ILE	0	0.030	0.017	12.478	0.003	0.003	0.000	0.000	0.000	0.000
140	A	225	GLY	0	-0.015	-0.009	16.204	0.045	0.045	0.000	0.000	0.000	0.000
141	A	226	LYS	1	0.963	0.987	17.519	-0.079	-0.079	0.000	0.000	0.000	0.000
142	A	227	GLU	-1	-0.847	-0.917	16.735	0.062	0.062	0.000	0.000	0.000	0.000
143	A	228	GLY	0	0.011	0.009	17.790	0.002	0.002	0.000	0.000	0.000	0.000
144	A	229	LEU	0	-0.006	-0.014	17.901	-0.020	-0.020	0.000	0.000	0.000	0.000
145	A	230	PRO	0	0.020	0.017	16.738	0.015	0.015	0.000	0.000	0.000	0.000
146	A	231	VAL	0	0.035	0.015	11.249	-0.004	-0.004	0.000	0.000	0.000	0.000
147	A	232	PRO	0	0.004	0.002	14.100	-0.042	-0.042	0.000	0.000	0.000	0.000
148	A	233	PHE	0	0.029	0.016	10.781	-0.036	-0.036	0.000	0.000	0.000	0.000
149	A	234	LYS	1	0.779	0.898	13.607	0.043	0.043	0.000	0.000	0.000	0.000
150	A	235	ARG	1	0.909	0.963	15.312	0.019	0.019	0.000	0.000	0.000	0.000
151	A	236	SER	0	0.012	-0.009	17.373	0.001	0.001	0.000	0.000	0.000	0.000
152	A	237	LEU	0	-0.026	0.003	14.841	-0.010	-0.010	0.000	0.000	0.000	0.000
153	A	238	ILE	0	0.034	0.016	17.962	0.003	0.003	0.000	0.000	0.000	0.000
154	A	239	GLU	-1	-0.868	-0.911	20.829	-0.130	-0.130	0.000	0.000	0.000	0.000
155	A	240	TYR	0	0.014	0.025	20.565	0.009	0.009	0.000	0.000	0.000	0.000
156	A	241	LEU	0	0.020	0.027	19.605	0.007	0.007	0.000	0.000	0.000	0.000
157	A	242	ASN	0	0.106	0.041	23.346	0.003	0.003	0.000	0.000	0.000	0.000
158	A	243	SER	0	-0.142	-0.079	25.600	0.014	0.014	0.000	0.000	0.000	0.000
159	A	244	TYR	0	-0.003	-0.026	24.372	0.002	0.002	0.000	0.000	0.000	0.000
160	A	245	HIS	0	-0.041	0.007	28.826	0.008	0.008	0.000	0.000	0.000	0.000
161	A	246	LEU	0	0.051	0.031	30.273	0.006	0.006	0.000	0.000	0.000	0.000
162	A	247	LYS	1	0.989	0.987	30.059	0.076	0.076	0.000	0.000	0.000	0.000
163	A	248	ASP	-1	-0.842	-0.917	30.347	-0.124	-0.124	0.000	0.000	0.000	0.000
164	A	249	ILE	0	-0.021	-0.013	24.980	-0.011	-0.011	0.000	0.000	0.000	0.000
165	A	250	ASP	-1	-0.873	-0.942	25.811	-0.128	-0.128	0.000	0.000	0.000	0.000
166	A	251	GLU	-1	-0.859	-0.940	26.521	-0.078	-0.078	0.000	0.000	0.000	0.000
167	A	252	LEU	0	-0.002	0.010	26.458	0.003	0.003	0.000	0.000	0.000	0.000
168	A	253	ILE	0	-0.036	-0.001	21.225	-0.019	-0.019	0.000	0.000	0.000	0.000
169	A	254	THR	0	0.010	-0.003	21.720	-0.017	-0.017	0.000	0.000	0.000	0.000
170	A	255	LYS	1	0.874	0.938	21.901	0.086	0.086	0.000	0.000	0.000	0.000
171	A	256	SER	0	0.022	0.001	20.364	0.009	0.009	0.000	0.000	0.000	0.000
172	A	257	VAL	0	-0.061	-0.032	16.543	-0.021	-0.021	0.000	0.000	0.000	0.000
173	A	258	GLU	-1	-0.859	-0.954	17.420	-0.075	-0.075	0.000	0.000	0.000	0.000
174	A	259	GLU	-1	-0.897	-0.917	19.333	-0.076	-0.076	0.000	0.000	0.000	0.000
175	A	260	VAL	0	-0.017	-0.003	13.131	0.019	0.019	0.000	0.000	0.000	0.000
176	A	261	ASN	0	-0.015	-0.010	12.773	0.029	0.029	0.000	0.000	0.000	0.000
177	A	262	PHE	0	0.049	-0.007	10.498	-0.065	-0.065	0.000	0.000	0.000	0.000
178	A	263	ALA	0	0.019	0.017	9.785	-0.024	-0.024	0.000	0.000	0.000	0.000
179	A	264	PRO	0	-0.006	-0.004	5.063	0.149	0.149	0.000	0.000	0.000	0.000
180	A	265	LEU	0	-0.006	-0.003	4.993	-0.230	-0.160	-0.001	-0.002	-0.066	0.000
181	A	266	SER	0	-0.021	-0.015	7.415	-0.035	-0.035	0.000	0.000	0.000	0.000
182	A	267	GLU	-1	-0.858	-0.918	6.289	0.918	0.918	0.000	0.000	0.000	0.000
183	A	268	LEU	0	-0.057	-0.019	6.889	-0.100	-0.100	0.000	0.000	0.000	0.000
184	A	269	GLU	-1	-0.801	-0.889	10.519	-0.056	-0.056	0.000	0.000	0.000	0.000
185	A	270	PHE	0	0.025	0.024	13.897	-0.063	-0.063	0.000	0.000	0.000	0.000
186	A	271	VAL	0	-0.043	-0.035	15.207	0.075	0.075	0.000	0.000	0.000	0.000
187	A	272	TYR	0	-0.039	-0.037	18.416	-0.031	-0.031	0.000	0.000	0.000	0.000
188	A	273	SER	0	-0.028	-0.037	21.330	0.029	0.029	0.000	0.000	0.000	0.000
189	A	274	THR	0	0.053	0.002	24.998	-0.009	-0.009	0.000	0.000	0.000	0.000
190	A	275	PRO	0	-0.010	0.017	27.566	0.010	0.010	0.000	0.000	0.000	0.000
191	A	276	SER	0	-0.034	-0.022	29.564	0.015	0.015	0.000	0.000	0.000	0.000
192	A	277	LYS	1	0.986	0.969	31.486	0.081	0.081	0.000	0.000	0.000	0.000
193	A	278	PHE	0	0.009	0.027	32.007	0.005	0.005	0.000	0.000	0.000	0.000
194	A	279	GLN	0	0.048	0.020	24.960	0.013	0.013	0.000	0.000	0.000	0.000
195	A	280	SER	0	-0.048	-0.020	26.713	0.001	0.001	0.000	0.000	0.000	0.000
196	A	281	SER	0	-0.007	-0.004	25.220	-0.008	-0.008	0.000	0.000	0.000	0.000
197	A	282	GLY	0	0.067	0.025	25.059	0.014	0.014	0.000	0.000	0.000	0.000
198	A	283	LEU	0	-0.039	-0.022	25.588	0.000	0.000	0.000	0.000	0.000	0.000
199	A	284	LEU	0	0.023	0.011	27.062	0.004	0.004	0.000	0.000	0.000	0.000
200	A	285	SER	0	-0.028	-0.008	24.740	0.011	0.011	0.000	0.000	0.000	0.000
201	A	286	PHE	0	0.006	-0.004	19.275	0.004	0.004	0.000	0.000	0.000	0.000
202	A	287	TYR	0	-0.015	-0.043	23.236	0.002	0.002	0.000	0.000	0.000	0.000
203	A	288	ASN	0	0.035	0.012	25.577	0.013	0.013	0.000	0.000	0.000	0.000
204	A	289	LYS	1	0.828	0.915	17.900	0.178	0.178	0.000	0.000	0.000	0.000
205	A	290	LEU	0	-0.007	-0.010	20.106	0.013	0.013	0.000	0.000	0.000	0.000
206	A	291	GLU	-1	-0.832	-0.882	22.508	-0.031	-0.031	0.000	0.000	0.000	0.000
207	A	292	LYS	1	0.905	0.960	22.802	0.020	0.020	0.000	0.000	0.000	0.000
208	A	293	LEU	0	-0.014	-0.008	17.608	0.018	0.018	0.000	0.000	0.000	0.000
209	A	294	SER	0	-0.019	-0.004	21.315	0.019	0.019	0.000	0.000	0.000	0.000
210	A	295	ALA	0	-0.040	-0.020	21.717	-0.004	-0.004	0.000	0.000	0.000	0.000
211	A	296	GLY	0	0.031	0.012	22.778	0.017	0.017	0.000	0.000	0.000	0.000
212	A	297	THR	0	-0.009	-0.011	24.772	-0.003	-0.003	0.000	0.000	0.000	0.000
213	A	298	SER	0	0.003	0.016	28.277	0.001	0.001	0.000	0.000	0.000	0.000
214	A	299	ALA	0	0.039	0.024	30.279	-0.006	-0.006	0.000	0.000	0.000	0.000
215	A	300	SER	0	0.019	0.021	33.787	-0.005	-0.005	0.000	0.000	0.000	0.000
216	A	301	ASP	-1	-0.865	-0.962	30.739	0.003	0.003	0.000	0.000	0.000	0.000
217	A	302	THR	0	-0.025	0.021	27.004	-0.003	-0.003	0.000	0.000	0.000	0.000
218	A	303	ALA	0	-0.013	0.000	29.818	-0.002	-0.002	0.000	0.000	0.000	0.000
219	A	304	LYS	1	0.834	0.901	27.445	0.030	0.030	0.000	0.000	0.000	0.000
220	A	305	HIS	0	0.070	0.038	25.002	-0.014	-0.014	0.000	0.000	0.000	0.000
221	A	306	TYR	0	-0.014	-0.016	24.527	-0.004	-0.004	0.000	0.000	0.000	0.000
222	A	307	LEU	0	-0.021	-0.011	21.475	0.006	0.006	0.000	0.000	0.000	0.000
223	A	308	CYS	0	-0.038	-0.004	22.795	-0.018	-0.018	0.000	0.000	0.000	0.000
224	A	309	GLN	0	0.019	0.028	21.630	-0.021	-0.021	0.000	0.000	0.000	0.000
225	A	310	THR	0	0.031	-0.010	23.187	-0.028	-0.028	0.000	0.000	0.000	0.000
226	A	311	SER	0	0.057	0.036	25.565	0.000	0.000	0.000	0.000	0.000	0.000
227	A	312	SER	0	-0.060	-0.034	27.485	0.015	0.015	0.000	0.000	0.000	0.000
228	A	313	ILE	0	0.003	0.026	29.612	-0.009	-0.009	0.000	0.000	0.000	0.000
229	A	314	GLY	0	-0.005	0.003	32.259	0.007	0.007	0.000	0.000	0.000	0.000
230	A	315	THR	0	0.031	0.020	34.552	0.002	0.002	0.000	0.000	0.000	0.000
231	A	316	SER	0	-0.015	-0.005	37.005	-0.004	-0.004	0.000	0.000	0.000	0.000
232	A	317	LEU	0	-0.026	-0.014	34.582	-0.002	-0.002	0.000	0.000	0.000	0.000
233	A	318	SER	0	-0.084	-0.041	38.657	0.005	0.005	0.000	0.000	0.000	0.000
234	A	319	ARG	0	0.088	0.031	42.532	-0.001	-0.001	0.000	0.000	0.000	0.000
235	A	320	ALA	0	0.001	0.000	45.642	0.000	0.000	0.000	0.000	0.000	0.000
236	A	321	ARG	1	0.836	0.921	42.784	0.068	0.068	0.000	0.000	0.000	0.000
237	A	322	ASP	-1	-0.778	-0.853	42.046	-0.080	-0.080	0.000	0.000	0.000	0.000
238	A	323	GLU	-1	-0.821	-0.924	38.935	-0.069	-0.069	0.000	0.000	0.000	0.000
239	A	324	ASN	0	0.052	0.016	32.856	-0.006	-0.006	0.000	0.000	0.000	0.000
240	A	325	LEU	0	0.000	0.000	29.514	0.003	0.003	0.000	0.000	0.000	0.000
241	A	326	TRP	0	0.035	0.003	24.074	-0.001	-0.001	0.000	0.000	0.000	0.000
242	A	327	THR	0	0.052	0.010	30.546	0.002	0.002	0.000	0.000	0.000	0.000
243	A	328	HIS	0	0.020	0.016	33.354	0.003	0.003	0.000	0.000	0.000	0.000
244	A	329	LEU	0	-0.013	-0.008	32.481	0.005	0.005	0.000	0.000	0.000	0.000
245	A	330	MET	0	-0.042	-0.009	25.299	0.003	0.003	0.000	0.000	0.000	0.000
246	A	331	ILE	0	0.048	0.033	28.003	0.004	0.004	0.000	0.000	0.000	0.000
247	A	332	PRO	0	-0.012	0.009	29.753	0.008	0.008	0.000	0.000	0.000	0.000
248	A	333	LEU	0	-0.007	0.015	30.066	0.007	0.007	0.000	0.000	0.000	0.000
249	A	334	PHE	0	-0.015	-0.022	25.318	0.003	0.003	0.000	0.000	0.000	0.000
250	A	335	THR	0	-0.021	-0.027	27.806	0.005	0.005	0.000	0.000	0.000	0.000
251	A	336	GLY	0	0.040	0.030	30.631	0.008	0.008	0.000	0.000	0.000	0.000
252	A	337	ILE	0	-0.070	-0.018	33.218	0.005	0.005	0.000	0.000	0.000	0.000
253	A	338	MET	0	-0.046	-0.020	34.765	0.001	0.001	0.000	0.000	0.000	0.000
254	A	339	SER	0	0.027	0.007	33.329	-0.001	-0.001	0.000	0.000	0.000	0.000
255	A	340	PRO	0	-0.041	-0.013	32.377	0.000	0.000	0.000	0.000	0.000	0.000
256	A	341	PRO	0	0.010	0.012	35.593	0.005	0.005	0.000	0.000	0.000	0.000
257	A	353	ILE	0	-0.025	-0.025	37.592	0.000	0.000	0.000	0.000	0.000	0.000
258	A	354	LEU	0	0.029	0.028	39.606	0.003	0.003	0.000	0.000	0.000	0.000
259	A	355	PRO	0	0.041	0.010	41.259	-0.004	-0.004	0.000	0.000	0.000	0.000
260	A	356	THR	0	0.059	0.006	41.111	0.001	0.001	0.000	0.000	0.000	0.000
261	A	357	ASN	0	0.012	0.009	41.843	-0.003	-0.003	0.000	0.000	0.000	0.000
262	A	358	SER	0	0.047	0.023	43.459	0.001	0.001	0.000	0.000	0.000	0.000
263	A	359	LEU	0	-0.013	0.011	36.568	0.002	0.002	0.000	0.000	0.000	0.000
264	A	360	ILE	0	0.031	0.009	38.581	-0.001	-0.001	0.000	0.000	0.000	0.000
265	A	361	ASN	0	-0.017	0.010	39.766	0.000	0.000	0.000	0.000	0.000	0.000
266	A	362	GLU	-1	-0.751	-0.855	37.889	-0.037	-0.037	0.000	0.000	0.000	0.000
267	A	363	TYR	0	-0.049	-0.052	32.841	-0.003	-0.003	0.000	0.000	0.000	0.000
268	A	364	SER	0	-0.025	-0.018	35.874	0.000	0.000	0.000	0.000	0.000	0.000
269	A	365	GLN	0	-0.049	-0.029	38.121	0.001	0.001	0.000	0.000	0.000	0.000
270	A	366	ARG	1	0.788	0.860	34.088	0.044	0.044	0.000	0.000	0.000	0.000
271	A	367	LYS	1	0.881	0.938	33.422	0.020	0.020	0.000	0.000	0.000	0.000
272	A	368	ILE	0	-0.020	0.009	30.503	-0.003	-0.003	0.000	0.000	0.000	0.000
273	A	369	LYS	1	0.882	0.948	29.774	0.097	0.097	0.000	0.000	0.000	0.000
274	A	370	PRO	0	-0.003	0.010	28.895	-0.009	-0.009	0.000	0.000	0.000	0.000
275	A	371	TYR	0	-0.026	-0.032	26.466	0.006	0.006	0.000	0.000	0.000	0.000
276	A	372	ILE	0	-0.004	-0.004	27.349	-0.011	-0.011	0.000	0.000	0.000	0.000
277	A	373	ILE	0	-0.018	-0.002	23.428	0.009	0.009	0.000	0.000	0.000	0.000
278	A	374	PHE	0	0.000	-0.027	27.164	-0.018	-0.018	0.000	0.000	0.000	0.000
279	A	375	PRO	0	-0.008	0.032	29.211	0.009	0.009	0.000	0.000	0.000	0.000
280	A	376	THR	0	0.018	-0.014	31.595	0.008	0.008	0.000	0.000	0.000	0.000
281	A	377	GLU	-1	-0.927	-0.977	35.030	-0.111	-0.111	0.000	0.000	0.000	0.000
282	A	378	GLN	0	-0.006	0.002	36.085	-0.001	-0.001	0.000	0.000	0.000	0.000
283	A	379	GLU	-1	-0.753	-0.862	30.537	-0.164	-0.164	0.000	0.000	0.000	0.000
284	A	380	PHE	0	0.027	0.028	31.925	-0.011	-0.011	0.000	0.000	0.000	0.000
285	A	381	VAL	0	0.014	0.015	34.907	0.000	0.000	0.000	0.000	0.000	0.000
286	A	382	THR	0	-0.036	-0.037	33.616	0.005	0.005	0.000	0.000	0.000	0.000
287	A	383	SER	0	0.021	0.012	31.587	-0.013	-0.013	0.000	0.000	0.000	0.000
288	A	384	PRO	0	-0.021	-0.018	29.805	0.011	0.011	0.000	0.000	0.000	0.000
289	A	385	LEU	0	0.011	0.009	30.131	0.011	0.011	0.000	0.000	0.000	0.000
290	A	386	LYS	1	0.865	0.947	33.650	0.135	0.135	0.000	0.000	0.000	0.000
291	A	387	TRP	0	0.073	0.024	34.131	-0.010	-0.010	0.000	0.000	0.000	0.000
292	A	388	SER	0	-0.017	0.008	33.379	0.000	0.000	0.000	0.000	0.000	0.000
293	A	389	SER	0	0.021	0.008	29.588	-0.002	-0.002	0.000	0.000	0.000	0.000
294	A	390	SER	0	-0.025	-0.042	30.944	-0.008	-0.008	0.000	0.000	0.000	0.000
295	A	391	GLY	0	0.034	0.017	33.483	0.002	0.002	0.000	0.000	0.000	0.000
296	A	392	TRP	0	-0.041	-0.012	28.620	0.003	0.003	0.000	0.000	0.000	0.000
297	A	393	PHE	0	-0.031	-0.022	26.707	-0.013	-0.013	0.000	0.000	0.000	0.000
298	A	394	HIS	0	-0.023	-0.006	31.644	0.020	0.020	0.000	0.000	0.000	0.000
299	A	395	PHE	0	0.040	0.002	33.382	-0.003	-0.003	0.000	0.000	0.000	0.000
300	A	396	GLN	0	0.042	0.018	35.686	0.001	0.001	0.000	0.000	0.000	0.000
301	A	397	TYR	0	-0.015	-0.037	38.041	0.010	0.010	0.000	0.000	0.000	0.000
302	A	398	LEU	0	0.024	0.010	40.789	0.006	0.006	0.000	0.000	0.000	0.000
303	A	399	GLN	0	-0.010	-0.002	44.222	0.007	0.007	0.000	0.000	0.000	0.000
304	A	400	LYS	1	0.831	0.906	43.362	0.077	0.077	0.000	0.000	0.000	0.000
305	A	401	LYS	1	0.885	0.942	42.649	0.084	0.084	0.000	0.000	0.000	0.000
306	A	402	SER	0	0.000	-0.016	43.633	-0.001	-0.001	0.000	0.000	0.000	0.000
307	A	403	TYR	0	-0.047	-0.035	35.840	0.001	0.001	0.000	0.000	0.000	0.000
308	A	404	TYR	0	-0.039	-0.050	37.262	-0.005	-0.005	0.000	0.000	0.000	0.000
309	A	405	GLU	-1	-0.737	-0.873	39.818	-0.081	-0.081	0.000	0.000	0.000	0.000
310	A	406	MET	0	-0.069	-0.010	40.423	0.002	0.002	0.000	0.000	0.000	0.000
311	A	407	LEU	0	-0.012	-0.010	34.864	0.001	0.001	0.000	0.000	0.000	0.000
312	A	408	ARG	1	0.820	0.896	37.063	0.082	0.082	0.000	0.000	0.000	0.000
313	A	409	ASN	0	0.005	0.000	38.710	0.000	0.000	0.000	0.000	0.000	0.000
314	A	410	LYS	1	0.854	0.938	40.916	0.061	0.061	0.000	0.000	0.000	0.000
315	A	411	PHE	0	-0.005	-0.021	35.525	0.003	0.003	0.000	0.000	0.000	0.000
316	A	412	LYS	1	0.872	0.948	35.636	0.065	0.065	0.000	0.000	0.000	0.000
317	A	413	VAL	0	0.003	0.007	31.264	-0.003	-0.003	0.000	0.000	0.000	0.000
318	A	414	PHE	0	0.017	0.008	31.289	-0.011	-0.011	0.000	0.000	0.000	0.000
319	A	415	TYR	0	-0.005	-0.007	28.528	0.010	0.010	0.000	0.000	0.000	0.000
320	A	416	LYS	1	0.876	0.922	29.699	0.100	0.100	0.000	0.000	0.000	0.000
321	A	417	GLN	0	-0.001	-0.011	25.248	-0.013	-0.013	0.000	0.000	0.000	0.000
322	A	418	ASP	-1	-0.800	-0.914	27.585	-0.115	-0.115	0.000	0.000	0.000	0.000
323	A	419	PRO	0	0.014	-0.014	28.913	-0.010	-0.010	0.000	0.000	0.000	0.000
324	A	420	ALA	0	-0.033	-0.004	30.844	0.000	0.000	0.000	0.000	0.000	0.000
325	A	421	MET	0	-0.095	-0.022	24.160	-0.007	-0.007	0.000	0.000	0.000	0.000
326	A	422	VAL	0	0.001	0.004	25.555	-0.018	-0.018	0.000	0.000	0.000	0.000
327	A	423	THR	0	0.021	0.016	22.957	0.012	0.012	0.000	0.000	0.000	0.000
328	A	424	ARG	1	1.014	0.987	26.266	0.120	0.120	0.000	0.000	0.000	0.000
329	A	425	ARG	1	0.852	0.909	20.486	0.296	0.296	0.000	0.000	0.000	0.000
330	A	426	ARG	1	0.783	0.855	21.357	0.346	0.346	0.000	0.000	0.000	0.000
331	A	427	GLY	0	0.027	0.034	27.176	0.002	0.002	0.000	0.000	0.000	0.000
332	A	428	THR	0	-0.021	-0.005	27.849	-0.011	-0.011	0.000	0.000	0.000	0.000
333	A	429	THR	0	-0.016	-0.002	27.217	0.007	0.007	0.000	0.000	0.000	0.000
334	A	430	PRO	0	-0.019	0.013	26.482	-0.022	-0.022	0.000	0.000	0.000	0.000
335	A	431	ALA	0	0.002	-0.007	21.836	-0.011	-0.011	0.000	0.000	0.000	0.000
336	A	432	HIS	0	0.007	-0.008	23.436	0.039	0.039	0.000	0.000	0.000	0.000
337	A	433	SER	0	-0.032	-0.022	18.944	-0.017	-0.017	0.000	0.000	0.000	0.000
338	A	434	LYS	1	0.813	0.917	19.738	0.372	0.372	0.000	0.000	0.000	0.000
339	A	435	PHE	0	-0.018	-0.013	14.506	-0.051	-0.051	0.000	0.000	0.000	0.000
340	A	436	TYR	0	-0.023	-0.033	19.059	0.056	0.056	0.000	0.000	0.000	0.000
341	A	437	MET	0	-0.019	-0.002	17.640	-0.015	-0.015	0.000	0.000	0.000	0.000
342	A	438	HIS	0	-0.004	-0.006	19.840	0.032	0.032	0.000	0.000	0.000	0.000
343	A	439	CYS	0	-0.043	-0.015	20.229	-0.002	-0.002	0.000	0.000	0.000	0.000
344	A	440	ALA	0	0.014	0.020	22.324	0.002	0.002	0.000	0.000	0.000	0.000
345	A	441	THR	0	-0.002	0.002	24.473	0.005	0.005	0.000	0.000	0.000	0.000
346	A	442	ASN	0	0.037	0.032	26.704	0.000	0.000	0.000	0.000	0.000	0.000
347	A	450	SER	0	0.030	0.009	27.104	0.000	0.000	0.000	0.000	0.000	0.000
348	A	451	GLN	0	0.081	0.027	22.913	-0.031	-0.031	0.000	0.000	0.000	0.000
349	A	452	VAL	0	0.005	0.004	22.364	0.000	0.000	0.000	0.000	0.000	0.000
350	A	453	PHE	0	0.006	-0.025	19.891	-0.012	-0.012	0.000	0.000	0.000	0.000
351	A	454	LYS	1	0.881	0.949	17.555	0.098	0.098	0.000	0.000	0.000	0.000
352	A	455	GLU	-1	-0.908	-0.946	16.223	0.025	0.025	0.000	0.000	0.000	0.000
353	A	456	LEU	0	-0.037	-0.012	15.334	-0.006	-0.006	0.000	0.000	0.000	0.000
354	A	457	GLU	-1	-0.784	-0.876	16.811	-0.016	-0.016	0.000	0.000	0.000	0.000
355	A	458	TRP	0	-0.011	-0.012	16.207	0.008	0.008	0.000	0.000	0.000	0.000
356	A	459	CYS	0	-0.033	-0.006	14.110	-0.005	-0.005	0.000	0.000	0.000	0.000
357	A	460	LEU	0	-0.025	0.010	14.659	-0.043	-0.043	0.000	0.000	0.000	0.000
358	A	461	TYR	0	-0.028	-0.026	13.754	0.037	0.037	0.000	0.000	0.000	0.000
359	A	462	THR	0	0.015	-0.009	16.142	-0.020	-0.020	0.000	0.000	0.000	0.000
360	A	463	SER	0	0.052	0.009	18.551	-0.008	-0.008	0.000	0.000	0.000	0.000
361	A	464	ALA	0	-0.001	0.002	21.365	0.029	0.029	0.000	0.000	0.000	0.000
362	A	465	ASN	0	0.102	0.058	23.827	-0.017	-0.017	0.000	0.000	0.000	0.000
363	A	466	LEU	0	0.019	0.016	26.431	0.009	0.009	0.000	0.000	0.000	0.000
364	A	467	SER	0	-0.002	-0.021	28.488	0.012	0.012	0.000	0.000	0.000	0.000
365	A	468	GLN	0	0.062	0.020	30.350	-0.006	-0.006	0.000	0.000	0.000	0.000
366	A	469	THR	0	-0.010	0.001	32.183	0.000	0.000	0.000	0.000	0.000	0.000
367	A	470	ALA	0	0.053	0.045	26.678	-0.001	-0.001	0.000	0.000	0.000	0.000
368	A	471	TRP	0	0.007	0.010	22.512	-0.003	-0.003	0.000	0.000	0.000	0.000
369	A	472	GLY	0	0.026	0.027	28.347	0.006	0.006	0.000	0.000	0.000	0.000
370	A	473	THR	0	-0.051	-0.047	31.639	0.004	0.004	0.000	0.000	0.000	0.000
371	A	474	VAL	0	0.045	0.017	32.803	-0.001	-0.001	0.000	0.000	0.000	0.000
372	A	475	SER	0	0.004	0.016	34.142	0.005	0.005	0.000	0.000	0.000	0.000
373	A	476	ARG	1	0.890	0.944	35.156	0.080	0.080	0.000	0.000	0.000	0.000
374	A	477	LYS	1	0.867	0.939	31.152	0.099	0.099	0.000	0.000	0.000	0.000
375	A	478	PRO	0	-0.014	0.002	27.839	0.005	0.005	0.000	0.000	0.000	0.000
376	A	479	ARG	1	0.821	0.892	30.846	0.126	0.126	0.000	0.000	0.000	0.000
377	A	480	ASN	0	-0.015	-0.019	27.897	0.016	0.016	0.000	0.000	0.000	0.000
378	A	481	TYR	0	-0.011	-0.002	25.300	0.006	0.006	0.000	0.000	0.000	0.000
379	A	482	GLU	-1	-0.789	-0.868	23.040	-0.276	-0.276	0.000	0.000	0.000	0.000
380	A	483	ALA	0	0.014	0.002	18.331	0.017	0.017	0.000	0.000	0.000	0.000
381	A	484	GLY	0	0.044	0.017	16.223	-0.021	-0.021	0.000	0.000	0.000	0.000
382	A	485	VAL	0	-0.035	0.001	10.219	0.031	0.031	0.000	0.000	0.000	0.000
383	A	486	LEU	0	-0.039	-0.019	13.682	0.008	0.008	0.000	0.000	0.000	0.000
384	A	487	TYR	0	0.075	0.037	6.768	0.014	0.014	0.000	0.000	0.000	0.000
385	A	488	HIS	0	0.061	-0.004	12.469	0.042	0.042	0.000	0.000	0.000	0.000
386	A	489	SER	0	0.043	0.006	14.022	0.045	0.045	0.000	0.000	0.000	0.000
387	A	490	ARG	1	0.817	0.908	15.778	-0.009	-0.009	0.000	0.000	0.000	0.000
388	A	491	ARG	1	0.718	0.849	12.293	-0.049	-0.049	0.000	0.000	0.000	0.000
389	A	492	LEU	0	0.014	0.013	8.667	0.004	0.004	0.000	0.000	0.000	0.000
390	A	493	ALA	0	0.043	0.028	9.918	-0.033	-0.033	0.000	0.000	0.000	0.000
391	A	494	ASN	0	-0.045	-0.034	8.862	-0.118	-0.118	0.000	0.000	0.000	0.000
392	A	495	THR	0	-0.028	-0.006	11.059	-0.090	-0.090	0.000	0.000	0.000	0.000
393	A	496	ARG	1	0.958	0.970	13.610	-0.115	-0.115	0.000	0.000	0.000	0.000
394	A	497	LYS	1	0.894	0.936	14.513	-0.031	-0.031	0.000	0.000	0.000	0.000
395	A	498	VAL	0	-0.046	-0.006	11.577	0.024	0.024	0.000	0.000	0.000	0.000
396	A	499	THR	0	0.046	0.007	10.703	-0.053	-0.053	0.000	0.000	0.000	0.000
397	A	500	CYS	0	-0.073	-0.039	11.882	-0.139	-0.139	0.000	0.000	0.000	0.000
398	A	501	ARG	1	0.850	0.874	10.321	0.716	0.716	0.000	0.000	0.000	0.000
399	A	502	THR	0	-0.009	-0.010	15.637	-0.049	-0.049	0.000	0.000	0.000	0.000
400	A	503	PHE	0	0.060	0.013	12.805	0.028	0.028	0.000	0.000	0.000	0.000
401	A	504	THR	0	-0.078	-0.056	17.513	0.033	0.033	0.000	0.000	0.000	0.000
402	A	505	ARG	1	0.873	0.932	19.539	0.195	0.195	0.000	0.000	0.000	0.000
403	A	506	ASP	-1	-0.811	-0.844	14.578	-0.476	-0.476	0.000	0.000	0.000	0.000
404	A	514	PRO	0	-0.019	-0.029	8.350	-0.047	-0.047	0.000	0.000	0.000	0.000
405	A	515	THR	0	-0.014	-0.007	8.909	0.150	0.150	0.000	0.000	0.000	0.000
406	A	516	HIS	0	0.022	0.044	7.190	-0.387	-0.387	0.000	0.000	0.000	0.000
407	A	517	VAL	0	0.006	-0.013	8.225	-0.329	-0.329	0.000	0.000	0.000	0.000
408	A	518	ALA	0	-0.007	0.013	10.859	0.096	0.096	0.000	0.000	0.000	0.000
409	A	519	VAL	0	-0.003	0.007	13.044	-0.058	-0.058	0.000	0.000	0.000	0.000
410	A	520	PRO	0	-0.006	-0.004	16.555	0.020	0.020	0.000	0.000	0.000	0.000
411	A	521	PHE	0	0.027	0.018	19.352	0.029	0.029	0.000	0.000	0.000	0.000
412	A	522	THR	0	0.015	0.009	20.936	-0.017	-0.017	0.000	0.000	0.000	0.000
413	A	523	LEU	0	0.002	0.009	18.243	0.002	0.002	0.000	0.000	0.000	0.000
414	A	524	PRO	0	-0.015	-0.020	22.575	0.010	0.010	0.000	0.000	0.000	0.000
415	A	525	VAL	0	0.036	0.034	24.599	-0.008	-0.008	0.000	0.000	0.000	0.000
416	A	526	ILE	0	-0.009	0.001	26.944	0.012	0.012	0.000	0.000	0.000	0.000
417	A	527	PRO	0	-0.015	-0.016	30.779	-0.008	-0.008	0.000	0.000	0.000	0.000
418	A	528	TYR	0	0.016	-0.032	32.399	0.003	0.003	0.000	0.000	0.000	0.000
419	A	529	ASP	-1	-0.859	-0.926	35.674	-0.070	-0.070	0.000	0.000	0.000	0.000
420	A	530	LEU	0	-0.051	-0.041	38.908	0.000	0.000	0.000	0.000	0.000	0.000
421	A	531	ALA	0	0.001	0.015	41.376	0.002	0.002	0.000	0.000	0.000	0.000
422	A	532	GLU	-1	-0.933	-0.966	41.993	-0.073	-0.073	0.000	0.000	0.000	0.000
423	A	533	ASP	-1	-0.827	-0.866	36.819	-0.111	-0.111	0.000	0.000	0.000	0.000
424	A	534	GLU	-1	-0.710	-0.825	38.603	-0.088	-0.088	0.000	0.000	0.000	0.000
425	A	535	CYS	0	-0.115	-0.036	34.340	-0.006	-0.006	0.000	0.000	0.000	0.000
426	A	536	PHE	0	0.040	0.020	34.867	0.006	0.006	0.000	0.000	0.000	0.000
427	A	537	CYS	0	-0.063	-0.032	36.397	-0.003	-0.003	0.000	0.000	0.000	0.000
428	A	538	LEU	0	0.000	0.026	36.485	0.006	0.006	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:79:GLY)