FMO DATABASE

FMODB ID: L77Y9

Calculation Name: 4QC8-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4QC8

Chain ID: A

ChEMBL ID:

UniProt ID: G8GWG8

Base Structure: X-ray

Registration Date: 2023-09-27

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

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptHSide
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	498
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-9314037.078476
FMO2-HF: Nuclear repulsion	9115004.560742
FMO2-HF: Total energy	-199032.517734
FMO2-MP2: Total energy	-199606.941045

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:39:GLY)

Summations of interaction energy for fragment #1(A:39: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.
-0.927	0.178	-0.007	-0.516	-0.583	0.001

Interaction energy analysis for fragmet #1(A:39:GLY)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.017 / q_NPA : -0.004

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	41	GLY	0	-0.001	0.002	3.782	-1.195	-0.466	-0.005	-0.459	-0.265	0.001
4	A	42	TYR	0	-0.013	-0.012	4.112	0.521	0.776	-0.001	-0.038	-0.217	0.000
5	A	43	SER	0	-0.038	-0.030	7.242	0.141	0.141	0.000	0.000	0.000	0.000
6	A	44	THR	0	-0.012	-0.004	8.196	0.186	0.186	0.000	0.000	0.000	0.000
7	A	45	GLY	0	0.053	0.019	10.178	0.127	0.127	0.000	0.000	0.000	0.000
8	A	46	GLY	0	0.035	0.035	13.926	-0.046	-0.046	0.000	0.000	0.000	0.000
9	A	47	TRP	0	-0.007	0.012	17.009	0.020	0.020	0.000	0.000	0.000	0.000
10	A	48	THR	0	-0.044	-0.017	20.519	0.008	0.008	0.000	0.000	0.000	0.000
11	A	49	GLY	0	0.022	0.009	23.144	0.010	0.010	0.000	0.000	0.000	0.000
12	A	50	GLY	0	0.009	0.004	26.818	-0.005	-0.005	0.000	0.000	0.000	0.000
13	A	51	THR	0	-0.003	-0.018	30.368	-0.002	-0.002	0.000	0.000	0.000	0.000
14	A	52	ILE	0	-0.054	-0.017	30.161	0.000	0.000	0.000	0.000	0.000	0.000
15	A	53	PHE	0	0.030	0.011	34.436	0.002	0.002	0.000	0.000	0.000	0.000
16	A	54	SER	0	-0.031	-0.023	37.605	-0.002	-0.002	0.000	0.000	0.000	0.000
17	A	55	GLU	-1	-0.840	-0.917	39.494	-0.045	-0.045	0.000	0.000	0.000	0.000
18	A	56	ASN	0	-0.015	-0.019	40.589	0.000	0.000	0.000	0.000	0.000	0.000
19	A	57	ILE	0	-0.018	0.008	35.034	0.001	0.001	0.000	0.000	0.000	0.000
20	A	58	VAL	0	0.018	0.022	35.646	-0.001	-0.001	0.000	0.000	0.000	0.000
21	A	59	VAL	0	-0.021	0.003	29.712	0.001	0.001	0.000	0.000	0.000	0.000
22	A	60	THR	0	0.052	0.053	30.672	0.000	0.000	0.000	0.000	0.000	0.000
23	A	61	LYS	1	0.838	0.898	25.103	0.138	0.138	0.000	0.000	0.000	0.000
24	A	62	ASN	0	0.009	0.040	26.407	0.003	0.003	0.000	0.000	0.000	0.000
25	A	63	THR	0	0.044	0.003	20.404	-0.012	-0.012	0.000	0.000	0.000	0.000
26	A	64	ARG	1	0.813	0.901	22.327	0.083	0.083	0.000	0.000	0.000	0.000
27	A	65	GLN	0	0.027	0.016	17.289	-0.035	-0.035	0.000	0.000	0.000	0.000
28	A	66	PHE	0	0.012	0.005	16.726	0.011	0.011	0.000	0.000	0.000	0.000
29	A	67	ILE	0	0.003	0.007	20.092	0.000	0.000	0.000	0.000	0.000	0.000
30	A	68	CYS	0	-0.018	-0.014	20.210	-0.006	-0.006	0.000	0.000	0.000	0.000
31	A	69	ASP	-1	-0.823	-0.897	21.208	0.079	0.079	0.000	0.000	0.000	0.000
32	A	70	ILE	0	-0.033	-0.019	21.655	0.005	0.005	0.000	0.000	0.000	0.000
33	A	71	LYN	0	-0.004	0.001	24.252	-0.002	-0.002	0.000	0.000	0.000	0.000
34	A	72	ASN	0	-0.013	-0.022	27.274	0.004	0.004	0.000	0.000	0.000	0.000
35	A	73	GLY	0	-0.001	-0.003	29.054	0.004	0.004	0.000	0.000	0.000	0.000
36	A	74	HIS	0	0.000	-0.012	21.517	-0.001	-0.001	0.000	0.000	0.000	0.000
37	A	75	LEU	0	-0.056	-0.016	26.812	0.003	0.003	0.000	0.000	0.000	0.000
38	A	76	TYR	0	0.020	-0.043	27.840	-0.008	-0.008	0.000	0.000	0.000	0.000
39	A	77	LYS	1	0.822	0.916	32.149	-0.055	-0.055	0.000	0.000	0.000	0.000
40	A	78	SER	0	-0.018	0.011	35.515	-0.003	-0.003	0.000	0.000	0.000	0.000
41	A	79	GLU	-1	-0.808	-0.887	36.495	0.049	0.049	0.000	0.000	0.000	0.000
42	A	80	VAL	0	0.020	0.005	40.379	-0.002	-0.002	0.000	0.000	0.000	0.000
43	A	81	LEU	0	0.009	0.007	38.418	0.001	0.001	0.000	0.000	0.000	0.000
44	A	82	ASN	0	0.012	-0.007	42.961	-0.002	-0.002	0.000	0.000	0.000	0.000
45	A	83	THR	0	0.036	0.011	45.443	-0.001	-0.001	0.000	0.000	0.000	0.000
46	A	84	GLY	0	0.048	0.006	48.008	0.001	0.001	0.000	0.000	0.000	0.000
47	A	85	ASP	-1	-0.981	-0.963	50.829	0.016	0.016	0.000	0.000	0.000	0.000
48	A	86	THR	0	-0.046	-0.032	53.885	-0.001	-0.001	0.000	0.000	0.000	0.000
49	A	87	ALA	0	-0.033	-0.008	49.537	-0.001	-0.001	0.000	0.000	0.000	0.000
50	A	88	HIS	-1	-0.812	-0.915	47.732	0.013	0.013	0.000	0.000	0.000	0.000
51	A	89	ARG	1	0.882	0.964	47.075	-0.020	-0.020	0.000	0.000	0.000	0.000
52	A	90	GLN	0	0.128	0.057	43.538	0.002	0.002	0.000	0.000	0.000	0.000
53	A	91	TYR	0	-0.026	0.004	41.834	0.002	0.002	0.000	0.000	0.000	0.000
54	A	92	ALA	0	0.000	-0.013	38.488	-0.002	-0.002	0.000	0.000	0.000	0.000
55	A	93	ILE	0	0.001	0.008	34.213	0.003	0.003	0.000	0.000	0.000	0.000
56	A	94	THR	0	-0.013	-0.021	33.375	-0.001	-0.001	0.000	0.000	0.000	0.000
57	A	95	THR	0	-0.027	-0.030	29.215	0.006	0.006	0.000	0.000	0.000	0.000
58	A	96	PRO	0	-0.024	-0.004	25.561	-0.003	-0.003	0.000	0.000	0.000	0.000
59	A	97	TRP	0	-0.027	-0.025	21.246	0.008	0.008	0.000	0.000	0.000	0.000
60	A	98	SER	0	0.074	0.044	23.876	-0.003	-0.003	0.000	0.000	0.000	0.000
61	A	99	TYR	0	-0.054	-0.033	24.707	-0.001	-0.001	0.000	0.000	0.000	0.000
62	A	100	PHE	0	0.023	0.026	19.868	-0.004	-0.004	0.000	0.000	0.000	0.000
63	A	101	ASN	0	0.033	0.011	25.828	-0.003	-0.003	0.000	0.000	0.000	0.000
64	A	102	PHE	0	0.075	-0.001	23.904	-0.004	-0.004	0.000	0.000	0.000	0.000
65	A	103	ASN	0	0.007	0.020	30.109	-0.006	-0.006	0.000	0.000	0.000	0.000
66	A	104	GLN	0	0.063	0.019	33.644	0.005	0.005	0.000	0.000	0.000	0.000
67	A	105	TYR	0	0.028	0.012	34.269	-0.006	-0.006	0.000	0.000	0.000	0.000
68	A	106	SER	0	0.015	-0.001	35.328	-0.003	-0.003	0.000	0.000	0.000	0.000
69	A	107	SER	0	-0.063	-0.038	30.692	-0.001	-0.001	0.000	0.000	0.000	0.000
70	A	108	HIS	0	-0.069	-0.050	29.465	-0.012	-0.012	0.000	0.000	0.000	0.000
71	A	109	PHE	0	0.019	0.016	32.328	-0.006	-0.006	0.000	0.000	0.000	0.000
72	A	110	SER	0	0.029	0.006	34.561	0.005	0.005	0.000	0.000	0.000	0.000
73	A	111	PRO	0	0.030	0.002	35.924	0.001	0.001	0.000	0.000	0.000	0.000
74	A	112	ASN	0	-0.001	-0.008	39.010	0.000	0.000	0.000	0.000	0.000	0.000
75	A	113	ASP	-1	-0.757	-0.852	35.283	-0.067	-0.067	0.000	0.000	0.000	0.000
76	A	114	TRP	0	0.012	-0.015	38.801	0.001	0.001	0.000	0.000	0.000	0.000
77	A	115	GLN	0	-0.023	-0.018	40.440	0.001	0.001	0.000	0.000	0.000	0.000
78	A	116	HIS	0	-0.044	-0.017	41.627	0.003	0.003	0.000	0.000	0.000	0.000
79	A	117	LEU	0	-0.024	-0.007	39.273	0.001	0.001	0.000	0.000	0.000	0.000
80	A	118	VAL	0	-0.014	-0.005	42.507	0.002	0.002	0.000	0.000	0.000	0.000
81	A	119	ASN	0	-0.023	-0.040	45.512	0.003	0.003	0.000	0.000	0.000	0.000
82	A	120	ASP	-1	-0.861	-0.934	45.186	-0.042	-0.042	0.000	0.000	0.000	0.000
83	A	121	TYR	0	-0.063	-0.031	41.978	0.000	0.000	0.000	0.000	0.000	0.000
84	A	122	GLU	-1	-0.869	-0.915	46.313	-0.026	-0.026	0.000	0.000	0.000	0.000
85	A	123	ARG	1	0.802	0.885	46.319	0.032	0.032	0.000	0.000	0.000	0.000
86	A	124	PHE	0	0.016	0.000	40.686	-0.002	-0.002	0.000	0.000	0.000	0.000
87	A	125	ARG	1	0.789	0.876	39.748	0.039	0.039	0.000	0.000	0.000	0.000
88	A	126	PRO	0	0.015	0.025	34.843	-0.003	-0.003	0.000	0.000	0.000	0.000
89	A	127	LYS	1	0.871	0.919	34.821	0.056	0.056	0.000	0.000	0.000	0.000
90	A	128	ALA	0	-0.003	-0.009	30.176	0.002	0.002	0.000	0.000	0.000	0.000
91	A	129	MET	0	0.003	0.014	26.895	-0.001	-0.001	0.000	0.000	0.000	0.000
92	A	130	ILE	0	-0.003	0.005	22.413	0.004	0.004	0.000	0.000	0.000	0.000
93	A	131	VAL	0	-0.002	-0.014	21.322	-0.005	-0.005	0.000	0.000	0.000	0.000
94	A	132	ARG	1	0.882	0.962	14.278	0.282	0.282	0.000	0.000	0.000	0.000
95	A	133	VAL	0	0.019	0.015	15.570	0.008	0.008	0.000	0.000	0.000	0.000
96	A	134	TYR	0	-0.011	-0.039	12.754	-0.018	-0.018	0.000	0.000	0.000	0.000
97	A	135	ASN	0	-0.010	-0.008	11.315	0.067	0.067	0.000	0.000	0.000	0.000
98	A	136	LEU	0	0.042	0.037	10.622	0.068	0.068	0.000	0.000	0.000	0.000
99	A	137	GLN	0	-0.045	-0.024	10.524	0.025	0.025	0.000	0.000	0.000	0.000
100	A	138	ILE	0	0.032	0.023	12.119	-0.022	-0.022	0.000	0.000	0.000	0.000
101	A	139	LYS	1	0.876	0.946	13.562	-0.039	-0.039	0.000	0.000	0.000	0.000
102	A	140	GLN	0	0.008	-0.017	16.255	-0.061	-0.061	0.000	0.000	0.000	0.000
103	A	141	ILE	0	-0.016	-0.016	18.931	-0.006	-0.006	0.000	0.000	0.000	0.000
104	A	142	MET	0	-0.013	0.018	19.756	-0.004	-0.004	0.000	0.000	0.000	0.000
105	A	143	THR	0	0.001	-0.014	24.604	-0.008	-0.008	0.000	0.000	0.000	0.000
106	A	144	ASP	-1	-0.876	-0.938	27.952	0.110	0.110	0.000	0.000	0.000	0.000
107	A	145	GLY	0	0.018	0.006	29.437	-0.004	-0.004	0.000	0.000	0.000	0.000
108	A	146	ALA	0	-0.051	-0.024	31.640	-0.009	-0.009	0.000	0.000	0.000	0.000
109	A	147	MET	0	-0.065	-0.030	28.900	0.003	0.003	0.000	0.000	0.000	0.000
110	A	148	GLY	0	-0.002	0.012	28.028	0.007	0.007	0.000	0.000	0.000	0.000
111	A	149	THR	0	-0.056	-0.035	25.941	-0.013	-0.013	0.000	0.000	0.000	0.000
112	A	150	VAL	0	0.025	0.022	21.972	-0.001	-0.001	0.000	0.000	0.000	0.000
113	A	151	TYR	0	0.030	0.011	19.876	0.013	0.013	0.000	0.000	0.000	0.000
114	A	152	ASN	0	-0.039	-0.026	16.922	-0.005	-0.005	0.000	0.000	0.000	0.000
115	A	153	ASN	0	-0.017	-0.017	11.995	-0.052	-0.052	0.000	0.000	0.000	0.000
116	A	154	ASP	-1	-0.819	-0.904	12.849	0.628	0.628	0.000	0.000	0.000	0.000
117	A	155	LEU	0	0.014	0.005	6.622	0.024	0.024	0.000	0.000	0.000	0.000
118	A	156	THR	0	-0.109	-0.072	7.666	0.020	0.020	0.000	0.000	0.000	0.000
119	A	157	ALA	0	0.052	0.047	9.401	-0.135	-0.135	0.000	0.000	0.000	0.000
120	A	158	GLY	0	-0.048	-0.026	11.443	-0.007	-0.007	0.000	0.000	0.000	0.000
121	A	159	MET	0	-0.003	0.002	12.756	-0.031	-0.031	0.000	0.000	0.000	0.000
122	A	160	HIS	0	-0.052	-0.030	14.802	0.011	0.011	0.000	0.000	0.000	0.000
123	A	161	ILE	0	0.007	0.000	15.823	-0.016	-0.016	0.000	0.000	0.000	0.000
124	A	162	PHE	0	0.031	0.015	18.624	0.001	0.001	0.000	0.000	0.000	0.000
125	A	163	CYS	0	-0.009	0.002	21.603	-0.006	-0.006	0.000	0.000	0.000	0.000
126	A	164	ASP	-1	-0.770	-0.881	24.098	0.012	0.012	0.000	0.000	0.000	0.000
127	A	165	GLY	0	0.006	0.017	27.636	0.000	0.000	0.000	0.000	0.000	0.000
128	A	166	ASP	-1	-0.879	-0.934	28.613	-0.006	-0.006	0.000	0.000	0.000	0.000
129	A	167	HIS	0	-0.098	-0.059	31.139	0.003	0.003	0.000	0.000	0.000	0.000
130	A	168	ARG	1	0.858	0.914	29.604	-0.013	-0.013	0.000	0.000	0.000	0.000
131	A	169	TYR	0	-0.007	-0.010	28.630	0.005	0.005	0.000	0.000	0.000	0.000
132	A	170	PRO	0	-0.027	0.008	32.840	-0.004	-0.004	0.000	0.000	0.000	0.000
133	A	171	TYR	0	-0.011	-0.034	32.182	0.002	0.002	0.000	0.000	0.000	0.000
134	A	172	VAL	0	0.021	-0.013	32.848	0.001	0.001	0.000	0.000	0.000	0.000
135	A	173	GLN	0	-0.027	0.017	30.149	-0.004	-0.004	0.000	0.000	0.000	0.000
136	A	174	HIS	0	-0.078	-0.034	34.275	-0.001	-0.001	0.000	0.000	0.000	0.000
137	A	175	PRO	0	0.011	-0.010	37.421	-0.001	-0.001	0.000	0.000	0.000	0.000
138	A	176	TRP	0	-0.073	-0.058	38.987	0.002	0.002	0.000	0.000	0.000	0.000
139	A	177	ASP	-1	-0.853	-0.902	35.287	0.000	0.000	0.000	0.000	0.000	0.000
140	A	178	ASP	-1	-0.805	-0.906	35.646	-0.008	-0.008	0.000	0.000	0.000	0.000
141	A	179	GLN	0	-0.030	-0.028	30.638	0.005	0.005	0.000	0.000	0.000	0.000
142	A	180	CYS	0	-0.026	0.009	30.032	-0.001	-0.001	0.000	0.000	0.000	0.000
143	A	181	MET	0	-0.031	-0.012	25.048	-0.001	-0.001	0.000	0.000	0.000	0.000
144	A	182	PRO	0	0.019	0.029	27.464	-0.001	-0.001	0.000	0.000	0.000	0.000
145	A	183	GLU	-1	-0.758	-0.813	30.320	-0.042	-0.042	0.000	0.000	0.000	0.000
146	A	184	LEU	0	-0.026	0.006	31.714	-0.005	-0.005	0.000	0.000	0.000	0.000
147	A	185	PRO	0	0.026	-0.002	27.506	-0.001	-0.001	0.000	0.000	0.000	0.000
148	A	186	ASN	0	-0.059	-0.043	26.036	-0.003	-0.003	0.000	0.000	0.000	0.000
149	A	187	SER	0	0.002	0.015	27.095	0.008	0.008	0.000	0.000	0.000	0.000
150	A	188	ILE	0	-0.022	-0.017	23.930	-0.006	-0.006	0.000	0.000	0.000	0.000
151	A	189	TRP	0	-0.002	-0.020	24.260	-0.002	-0.002	0.000	0.000	0.000	0.000
152	A	190	GLU	-1	-0.905	-0.963	24.477	0.012	0.012	0.000	0.000	0.000	0.000
153	A	191	LEU	0	-0.070	-0.024	22.110	-0.002	-0.002	0.000	0.000	0.000	0.000
154	A	192	PRO	0	0.063	0.051	26.011	0.009	0.009	0.000	0.000	0.000	0.000
155	A	193	GLN	0	-0.024	-0.039	28.200	0.000	0.000	0.000	0.000	0.000	0.000
156	A	194	TYR	0	-0.064	-0.053	28.731	-0.004	-0.004	0.000	0.000	0.000	0.000
157	A	195	ALA	0	0.026	0.003	30.324	0.006	0.006	0.000	0.000	0.000	0.000
158	A	196	TYR	0	0.000	0.000	33.205	-0.005	-0.005	0.000	0.000	0.000	0.000
159	A	197	ILE	0	0.025	0.001	36.654	0.003	0.003	0.000	0.000	0.000	0.000
160	A	198	PRO	0	-0.079	-0.009	39.437	-0.002	-0.002	0.000	0.000	0.000	0.000
161	A	199	ALA	0	0.039	-0.002	41.098	-0.001	-0.001	0.000	0.000	0.000	0.000
162	A	200	PRO	0	-0.018	0.004	44.820	0.001	0.001	0.000	0.000	0.000	0.000
163	A	201	ILE	0	-0.003	-0.003	46.595	0.001	0.001	0.000	0.000	0.000	0.000
164	A	202	SER	0	-0.008	-0.019	48.003	0.001	0.001	0.000	0.000	0.000	0.000
165	A	203	VAL	0	0.025	0.021	50.454	0.000	0.000	0.000	0.000	0.000	0.000
166	A	204	VAL	0	-0.006	-0.002	47.904	0.000	0.000	0.000	0.000	0.000	0.000
167	A	205	ASP	-1	-0.864	-0.895	50.950	0.019	0.019	0.000	0.000	0.000	0.000
168	A	206	ASN	0	-0.036	-0.037	52.385	0.001	0.001	0.000	0.000	0.000	0.000
169	A	207	ASN	0	0.012	0.013	50.420	0.000	0.000	0.000	0.000	0.000	0.000
170	A	208	THR	0	0.015	0.009	53.578	0.000	0.000	0.000	0.000	0.000	0.000
171	A	209	THR	0	-0.070	-0.054	55.879	-0.001	-0.001	0.000	0.000	0.000	0.000
172	A	210	ASN	0	0.081	0.043	57.463	-0.001	-0.001	0.000	0.000	0.000	0.000
173	A	211	THR	0	0.041	0.014	56.872	0.000	0.000	0.000	0.000	0.000	0.000
174	A	212	VAL	0	-0.005	0.009	56.292	0.001	0.001	0.000	0.000	0.000	0.000
175	A	213	GLH	0	-0.002	-0.015	53.960	0.000	0.000	0.000	0.000	0.000	0.000
176	A	214	GLU	-1	-0.892	-0.931	52.459	0.025	0.025	0.000	0.000	0.000	0.000
177	A	215	HIS	0	-0.060	-0.039	51.714	0.001	0.001	0.000	0.000	0.000	0.000
178	A	216	LEU	0	0.003	0.000	50.846	0.001	0.001	0.000	0.000	0.000	0.000
179	A	217	LEU	0	0.014	0.019	46.398	0.001	0.001	0.000	0.000	0.000	0.000
180	A	218	LYS	1	0.793	0.880	46.951	-0.024	-0.024	0.000	0.000	0.000	0.000
181	A	219	GLY	0	-0.020	-0.006	46.517	0.001	0.001	0.000	0.000	0.000	0.000
182	A	220	VAL	0	-0.059	-0.003	42.540	-0.001	-0.001	0.000	0.000	0.000	0.000
183	A	221	PRO	0	-0.010	0.004	39.651	0.002	0.002	0.000	0.000	0.000	0.000
184	A	222	LEU	0	0.004	-0.014	35.527	0.001	0.001	0.000	0.000	0.000	0.000
185	A	223	TYR	0	-0.044	-0.015	33.332	0.000	0.000	0.000	0.000	0.000	0.000
186	A	224	MET	0	0.011	-0.005	29.863	0.003	0.003	0.000	0.000	0.000	0.000
187	A	225	LEU	0	0.066	0.024	25.878	-0.003	-0.003	0.000	0.000	0.000	0.000
188	A	226	GLU	-1	-0.819	-0.860	24.399	0.088	0.088	0.000	0.000	0.000	0.000
189	A	227	ASN	0	-0.055	-0.020	25.954	0.005	0.005	0.000	0.000	0.000	0.000
190	A	228	SER	0	-0.035	-0.001	26.409	-0.008	-0.008	0.000	0.000	0.000	0.000
191	A	229	ASP	-1	-0.887	-0.921	22.111	0.070	0.070	0.000	0.000	0.000	0.000
192	A	230	HIS	0	-0.079	-0.049	19.155	0.003	0.003	0.000	0.000	0.000	0.000
193	A	231	GLU	-1	-0.825	-0.884	14.999	-0.014	-0.014	0.000	0.000	0.000	0.000
194	A	232	VAL	0	-0.015	-0.021	12.861	0.014	0.014	0.000	0.000	0.000	0.000
195	A	233	LEU	0	-0.014	0.015	10.473	0.015	0.015	0.000	0.000	0.000	0.000
196	A	234	ARG	1	0.932	0.960	6.513	-0.922	-0.922	0.000	0.000	0.000	0.000
197	A	235	THR	0	-0.014	-0.036	5.795	-0.139	-0.139	0.000	0.000	0.000	0.000
198	A	236	GLY	0	-0.042	-0.023	4.016	-0.405	-0.369	0.000	-0.016	-0.020	0.000
199	A	237	GLU	-1	-0.897	-0.935	5.083	0.020	0.105	-0.001	-0.003	-0.081	0.000
200	A	238	SER	0	-0.054	-0.035	7.968	0.011	0.011	0.000	0.000	0.000	0.000
201	A	239	THR	0	-0.025	-0.026	11.607	0.015	0.015	0.000	0.000	0.000	0.000
202	A	240	GLU	-1	-0.921	-0.967	14.923	-0.210	-0.210	0.000	0.000	0.000	0.000
203	A	241	PHE	0	0.028	0.014	18.366	0.017	0.017	0.000	0.000	0.000	0.000
204	A	242	THR	0	-0.009	-0.007	21.943	-0.004	-0.004	0.000	0.000	0.000	0.000
205	A	243	PHE	0	-0.010	-0.006	25.177	0.009	0.009	0.000	0.000	0.000	0.000
206	A	244	ASN	0	-0.010	-0.020	28.738	-0.005	-0.005	0.000	0.000	0.000	0.000
207	A	245	PHE	0	-0.008	0.014	31.935	0.005	0.005	0.000	0.000	0.000	0.000
208	A	246	GLY	0	0.029	0.010	35.250	-0.002	-0.002	0.000	0.000	0.000	0.000
209	A	247	ASP	-1	-0.881	-0.906	37.983	-0.032	-0.032	0.000	0.000	0.000	0.000
210	A	248	CYS	0	-0.080	-0.049	39.150	0.002	0.002	0.000	0.000	0.000	0.000
211	A	249	GLU	-1	-0.921	-0.960	41.234	-0.021	-0.021	0.000	0.000	0.000	0.000
212	A	250	TRP	0	-0.003	-0.005	42.642	-0.002	-0.002	0.000	0.000	0.000	0.000
213	A	251	ILE	0	0.032	0.022	41.079	0.002	0.002	0.000	0.000	0.000	0.000
214	A	252	GLU	-1	-0.872	-0.934	45.232	-0.026	-0.026	0.000	0.000	0.000	0.000
215	A	253	ASN	0	0.004	0.004	47.335	0.003	0.003	0.000	0.000	0.000	0.000
216	A	254	ASN	0	-0.052	-0.054	49.376	0.001	0.001	0.000	0.000	0.000	0.000
217	A	255	ILE	0	0.024	0.015	53.168	0.001	0.001	0.000	0.000	0.000	0.000
218	A	256	THR	0	-0.031	-0.054	56.524	-0.001	-0.001	0.000	0.000	0.000	0.000
219	A	257	PHE	0	-0.029	-0.008	60.129	0.000	0.000	0.000	0.000	0.000	0.000
220	A	258	SER	0	-0.006	-0.015	62.993	0.001	0.001	0.000	0.000	0.000	0.000
221	A	259	MET	0	0.023	0.001	63.371	0.000	0.000	0.000	0.000	0.000	0.000
222	A	260	PRO	0	0.104	0.050	62.888	0.000	0.000	0.000	0.000	0.000	0.000
223	A	261	GLN	0	-0.067	-0.042	65.275	0.000	0.000	0.000	0.000	0.000	0.000
224	A	262	MET	0	-0.011	0.008	68.051	0.001	0.001	0.000	0.000	0.000	0.000
225	A	263	MET	0	-0.022	0.014	64.704	0.000	0.000	0.000	0.000	0.000	0.000
226	A	264	TYR	0	-0.048	-0.035	69.294	0.000	0.000	0.000	0.000	0.000	0.000
227	A	265	ASN	0	0.062	0.030	72.896	0.000	0.000	0.000	0.000	0.000	0.000
228	A	266	PRO	0	0.027	-0.014	74.618	0.001	0.001	0.000	0.000	0.000	0.000
229	A	267	LEU	0	0.041	0.023	77.669	0.000	0.000	0.000	0.000	0.000	0.000
230	A	268	VAL	0	-0.017	0.009	78.925	0.000	0.000	0.000	0.000	0.000	0.000
231	A	269	ARG	1	0.988	0.982	80.098	0.008	0.008	0.000	0.000	0.000	0.000
232	A	270	SER	0	0.017	0.012	79.167	0.000	0.000	0.000	0.000	0.000	0.000
233	A	271	ARG	1	0.972	0.958	81.021	0.009	0.009	0.000	0.000	0.000	0.000
234	A	272	ARG	1	0.931	0.969	76.133	0.008	0.008	0.000	0.000	0.000	0.000
235	A	273	ILE	0	-0.047	-0.005	82.476	0.000	0.000	0.000	0.000	0.000	0.000
236	A	274	TYR	0	0.040	0.003	78.552	0.000	0.000	0.000	0.000	0.000	0.000
237	A	275	SER	0	0.038	0.009	84.764	0.000	0.000	0.000	0.000	0.000	0.000
238	A	276	TYR	0	-0.039	-0.019	85.624	0.000	0.000	0.000	0.000	0.000	0.000
239	A	277	SER	0	0.006	-0.010	87.668	0.000	0.000	0.000	0.000	0.000	0.000
240	A	278	GLY	0	0.014	0.029	90.161	0.000	0.000	0.000	0.000	0.000	0.000
241	A	279	PRO	0	0.005	-0.006	92.850	0.000	0.000	0.000	0.000	0.000	0.000
242	A	280	ASN	0	-0.030	-0.013	95.386	0.000	0.000	0.000	0.000	0.000	0.000
243	A	281	ASN	0	0.006	-0.001	95.588	0.000	0.000	0.000	0.000	0.000	0.000
244	A	282	GLN	0	0.067	0.031	94.746	0.000	0.000	0.000	0.000	0.000	0.000
245	A	283	THR	0	-0.016	-0.007	90.457	0.000	0.000	0.000	0.000	0.000	0.000
246	A	284	SER	0	-0.002	0.017	91.800	0.000	0.000	0.000	0.000	0.000	0.000
247	A	285	ASN	0	0.017	0.002	89.091	0.000	0.000	0.000	0.000	0.000	0.000
248	A	286	ALA	0	0.030	0.013	87.867	0.000	0.000	0.000	0.000	0.000	0.000
249	A	287	PHE	0	-0.029	-0.019	85.351	0.000	0.000	0.000	0.000	0.000	0.000
250	A	288	GLN	0	0.026	0.026	79.108	0.000	0.000	0.000	0.000	0.000	0.000
251	A	289	ASN	0	-0.037	-0.019	83.194	0.000	0.000	0.000	0.000	0.000	0.000
252	A	290	ALA	0	-0.001	-0.022	80.849	0.000	0.000	0.000	0.000	0.000	0.000
253	A	291	ALA	0	0.062	0.030	77.412	0.000	0.000	0.000	0.000	0.000	0.000
254	A	292	LEU	0	-0.019	0.023	77.300	0.000	0.000	0.000	0.000	0.000	0.000
255	A	293	ARG	1	0.843	0.932	75.065	0.010	0.010	0.000	0.000	0.000	0.000
256	A	294	THR	0	0.016	0.035	74.778	0.000	0.000	0.000	0.000	0.000	0.000
257	A	295	SER	0	-0.008	-0.006	69.714	0.000	0.000	0.000	0.000	0.000	0.000
258	A	296	ASN	0	-0.010	-0.016	69.248	0.000	0.000	0.000	0.000	0.000	0.000
259	A	297	TRP	0	0.012	0.012	64.912	0.000	0.000	0.000	0.000	0.000	0.000
260	A	298	MET	0	-0.020	0.011	65.643	0.000	0.000	0.000	0.000	0.000	0.000
261	A	299	SER	0	0.047	0.017	62.963	0.000	0.000	0.000	0.000	0.000	0.000
262	A	300	GLY	0	0.080	0.025	59.374	0.000	0.000	0.000	0.000	0.000	0.000
263	A	301	PRO	0	-0.027	0.001	58.162	0.000	0.000	0.000	0.000	0.000	0.000
264	A	302	GLY	0	0.063	0.025	58.557	-0.001	-0.001	0.000	0.000	0.000	0.000
265	A	303	ILE	0	-0.067	-0.036	58.940	0.000	0.000	0.000	0.000	0.000	0.000
266	A	304	ALA	0	-0.028	-0.015	59.718	0.000	0.000	0.000	0.000	0.000	0.000
267	A	305	ARG	1	0.856	0.918	61.902	0.001	0.001	0.000	0.000	0.000	0.000
268	A	306	GLY	0	0.016	0.015	60.754	0.000	0.000	0.000	0.000	0.000	0.000
269	A	307	THR	0	0.002	-0.016	59.403	0.000	0.000	0.000	0.000	0.000	0.000
270	A	308	HIS	1	0.835	0.912	53.700	0.002	0.002	0.000	0.000	0.000	0.000
271	A	309	ASN	0	0.016	0.018	54.696	0.000	0.000	0.000	0.000	0.000	0.000
272	A	310	ALA	0	0.036	0.012	55.716	0.000	0.000	0.000	0.000	0.000	0.000
273	A	311	THR	0	-0.015	0.000	54.968	0.000	0.000	0.000	0.000	0.000	0.000
274	A	312	LEU	0	0.057	0.023	50.743	0.001	0.001	0.000	0.000	0.000	0.000
275	A	313	GLN	0	-0.027	-0.020	48.904	0.001	0.001	0.000	0.000	0.000	0.000
276	A	314	THR	0	-0.057	-0.021	48.186	0.002	0.002	0.000	0.000	0.000	0.000
277	A	315	GLN	0	-0.019	-0.011	49.991	0.000	0.000	0.000	0.000	0.000	0.000
278	A	316	SER	0	0.033	0.031	50.512	-0.002	-0.002	0.000	0.000	0.000	0.000
279	A	317	ALA	0	0.038	0.003	50.905	0.000	0.000	0.000	0.000	0.000	0.000
280	A	318	GLY	0	-0.071	-0.051	52.222	-0.001	-0.001	0.000	0.000	0.000	0.000
281	A	319	ALA	0	-0.002	0.005	52.887	0.000	0.000	0.000	0.000	0.000	0.000
282	A	320	LEU	0	-0.049	-0.027	54.578	0.000	0.000	0.000	0.000	0.000	0.000
283	A	321	VAL	0	0.021	-0.004	53.637	0.000	0.000	0.000	0.000	0.000	0.000
284	A	322	THR	0	-0.020	-0.014	52.778	0.001	0.001	0.000	0.000	0.000	0.000
285	A	323	MET	0	0.072	0.048	53.183	0.000	0.000	0.000	0.000	0.000	0.000
286	A	324	VAL	0	-0.048	-0.020	51.376	-0.001	-0.001	0.000	0.000	0.000	0.000
287	A	325	THR	0	0.072	0.036	53.240	0.001	0.001	0.000	0.000	0.000	0.000
288	A	326	ASN	0	-0.082	-0.031	53.414	-0.001	-0.001	0.000	0.000	0.000	0.000
289	A	327	GLY	0	0.001	-0.004	56.119	0.001	0.001	0.000	0.000	0.000	0.000
290	A	328	ALA	0	-0.030	-0.036	55.269	0.000	0.000	0.000	0.000	0.000	0.000
291	A	329	ASP	-1	-0.861	-0.908	56.703	0.015	0.015	0.000	0.000	0.000	0.000
292	A	330	VAL	0	-0.009	-0.008	55.290	-0.001	-0.001	0.000	0.000	0.000	0.000
293	A	331	SER	0	-0.019	-0.029	57.762	-0.001	-0.001	0.000	0.000	0.000	0.000
294	A	332	GLY	0	-0.061	-0.033	60.216	0.000	0.000	0.000	0.000	0.000	0.000
295	A	333	VAL	0	0.021	0.019	56.628	0.000	0.000	0.000	0.000	0.000	0.000
296	A	334	GLY	0	0.027	0.020	59.303	-0.001	-0.001	0.000	0.000	0.000	0.000
297	A	335	ALA	0	0.130	0.050	56.912	0.000	0.000	0.000	0.000	0.000	0.000
298	A	336	VAL	0	-0.107	-0.068	54.701	0.000	0.000	0.000	0.000	0.000	0.000
299	A	337	ARG	0	-0.065	-0.020	53.063	0.000	0.000	0.000	0.000	0.000	0.000
300	A	338	VAL	0	0.014	0.027	52.980	0.001	0.001	0.000	0.000	0.000	0.000
301	A	339	GLY	0	-0.043	-0.027	51.701	0.000	0.000	0.000	0.000	0.000	0.000
302	A	340	TYR	0	-0.050	-0.034	47.179	0.001	0.001	0.000	0.000	0.000	0.000
303	A	341	SER	0	0.018	0.006	49.439	-0.001	-0.001	0.000	0.000	0.000	0.000
304	A	342	THR	0	-0.043	-0.021	49.037	0.000	0.000	0.000	0.000	0.000	0.000
305	A	343	ASP	-1	-0.843	-0.901	49.729	-0.003	-0.003	0.000	0.000	0.000	0.000
306	A	344	PRO	0	0.027	0.029	49.382	0.000	0.000	0.000	0.000	0.000	0.000
307	A	345	ILE	0	0.020	-0.023	52.733	0.000	0.000	0.000	0.000	0.000	0.000
308	A	346	TYR	0	-0.021	-0.011	53.705	0.000	0.000	0.000	0.000	0.000	0.000
309	A	347	GLY	0	0.076	0.054	54.907	0.000	0.000	0.000	0.000	0.000	0.000
310	A	348	GLY	0	-0.072	-0.026	55.958	-0.001	-0.001	0.000	0.000	0.000	0.000
311	A	349	GLN	0	-0.083	-0.053	58.428	0.000	0.000	0.000	0.000	0.000	0.000
312	A	350	GLN	0	0.010	0.002	59.540	0.000	0.000	0.000	0.000	0.000	0.000
313	A	351	PRO	0	-0.033	0.000	57.997	0.001	0.001	0.000	0.000	0.000	0.000
314	A	352	ASP	-1	-0.865	-0.925	60.981	-0.004	-0.004	0.000	0.000	0.000	0.000
315	A	353	SER	0	0.005	0.007	62.161	0.000	0.000	0.000	0.000	0.000	0.000
316	A	354	ASP	-1	-0.737	-0.859	57.558	-0.008	-0.008	0.000	0.000	0.000	0.000
317	A	355	LEU	0	-0.072	-0.040	56.163	0.001	0.001	0.000	0.000	0.000	0.000
318	A	356	LEU	0	-0.003	0.005	56.073	0.000	0.000	0.000	0.000	0.000	0.000
319	A	357	ARG	1	0.757	0.849	54.248	0.009	0.009	0.000	0.000	0.000	0.000
320	A	358	LEU	0	0.052	0.040	46.861	0.001	0.001	0.000	0.000	0.000	0.000
321	A	359	ARG	1	0.782	0.874	49.517	0.006	0.006	0.000	0.000	0.000	0.000
322	A	360	TYR	0	0.024	0.020	43.359	0.001	0.001	0.000	0.000	0.000	0.000
323	A	361	SER	0	0.029	-0.009	43.722	-0.001	-0.001	0.000	0.000	0.000	0.000
324	A	362	ALA	0	0.010	0.016	38.688	0.000	0.000	0.000	0.000	0.000	0.000
325	A	363	SER	0	-0.102	-0.020	38.761	0.002	0.002	0.000	0.000	0.000	0.000
326	A	364	ALA	0	0.088	0.025	37.788	-0.002	-0.002	0.000	0.000	0.000	0.000
327	A	365	ALA	0	-0.011	-0.003	36.995	0.002	0.002	0.000	0.000	0.000	0.000
328	A	366	GLU	-1	-0.958	-0.971	39.099	0.011	0.011	0.000	0.000	0.000	0.000
329	A	367	GLY	0	0.015	-0.011	41.320	0.001	0.001	0.000	0.000	0.000	0.000
330	A	368	GLN	0	-0.119	-0.056	43.387	-0.002	-0.002	0.000	0.000	0.000	0.000
331	A	369	GLN	0	0.036	0.014	41.440	-0.002	-0.002	0.000	0.000	0.000	0.000
332	A	370	ASN	0	0.050	0.025	44.372	0.001	0.001	0.000	0.000	0.000	0.000
333	A	371	PRO	0	-0.043	0.002	46.241	-0.001	-0.001	0.000	0.000	0.000	0.000
334	A	372	ILE	0	-0.029	-0.001	45.290	-0.001	-0.001	0.000	0.000	0.000	0.000
335	A	373	LEU	0	0.019	-0.023	48.269	0.001	0.001	0.000	0.000	0.000	0.000
336	A	374	GLU	-1	-0.668	-0.787	44.639	-0.021	-0.021	0.000	0.000	0.000	0.000
337	A	375	ASN	0	-0.041	-0.023	49.206	0.001	0.001	0.000	0.000	0.000	0.000
338	A	376	ALA	0	0.007	0.019	52.482	0.001	0.001	0.000	0.000	0.000	0.000
339	A	377	ALA	0	-0.006	0.022	53.566	0.001	0.001	0.000	0.000	0.000	0.000
340	A	378	ARG	1	0.824	0.901	55.021	0.012	0.012	0.000	0.000	0.000	0.000
341	A	379	HIS	0	-0.031	-0.017	55.931	0.001	0.001	0.000	0.000	0.000	0.000
342	A	380	THR	0	0.037	0.035	56.021	0.000	0.000	0.000	0.000	0.000	0.000
343	A	381	PHE	0	-0.055	-0.029	58.488	0.001	0.001	0.000	0.000	0.000	0.000
344	A	382	THR	0	-0.030	-0.049	57.755	0.001	0.001	0.000	0.000	0.000	0.000
345	A	383	ARG	1	0.862	0.927	53.714	0.014	0.014	0.000	0.000	0.000	0.000
346	A	384	GLU	-1	-0.723	-0.836	57.997	-0.010	-0.010	0.000	0.000	0.000	0.000
347	A	385	ALA	0	-0.028	0.001	60.906	0.000	0.000	0.000	0.000	0.000	0.000
348	A	386	ARG	1	0.913	0.941	63.701	0.007	0.007	0.000	0.000	0.000	0.000
349	A	387	THR	0	-0.009	0.006	66.613	0.000	0.000	0.000	0.000	0.000	0.000
350	A	388	LYS	1	0.794	0.890	68.744	0.006	0.006	0.000	0.000	0.000	0.000
351	A	389	LEU	0	-0.024	-0.004	72.302	0.000	0.000	0.000	0.000	0.000	0.000
352	A	390	ILE	0	0.035	-0.016	74.843	0.000	0.000	0.000	0.000	0.000	0.000
353	A	391	THR	0	-0.036	-0.005	78.149	0.000	0.000	0.000	0.000	0.000	0.000
354	A	392	GLY	0	0.020	0.018	80.592	0.000	0.000	0.000	0.000	0.000	0.000
355	A	393	SER	0	0.013	-0.012	83.393	0.000	0.000	0.000	0.000	0.000	0.000
356	A	394	ASN	0	-0.046	-0.018	84.491	0.000	0.000	0.000	0.000	0.000	0.000
357	A	395	GLY	0	0.022	0.003	82.129	0.000	0.000	0.000	0.000	0.000	0.000
358	A	396	ALA	0	-0.054	-0.013	80.370	0.000	0.000	0.000	0.000	0.000	0.000
359	A	397	ASP	-1	-0.795	-0.876	75.750	-0.005	-0.005	0.000	0.000	0.000	0.000
360	A	398	GLY	0	0.053	0.026	75.447	0.000	0.000	0.000	0.000	0.000	0.000
361	A	399	ASN	0	-0.045	-0.024	70.292	-0.001	-0.001	0.000	0.000	0.000	0.000
362	A	400	TYR	0	0.059	0.028	67.659	0.000	0.000	0.000	0.000	0.000	0.000
363	A	401	LYS	1	0.806	0.880	65.838	0.003	0.003	0.000	0.000	0.000	0.000
364	A	402	GLU	-1	-0.797	-0.885	63.795	-0.001	-0.001	0.000	0.000	0.000	0.000
365	A	403	TRP	0	-0.075	-0.022	63.070	0.000	0.000	0.000	0.000	0.000	0.000
366	A	404	TRP	0	0.065	0.024	60.676	-0.001	-0.001	0.000	0.000	0.000	0.000
367	A	405	MET	0	-0.003	0.005	56.481	0.000	0.000	0.000	0.000	0.000	0.000
368	A	406	LEU	0	-0.010	-0.004	61.926	0.001	0.001	0.000	0.000	0.000	0.000
369	A	407	PRO	0	0.005	-0.003	63.417	-0.001	-0.001	0.000	0.000	0.000	0.000
370	A	408	ASN	0	-0.021	-0.021	63.935	0.000	0.000	0.000	0.000	0.000	0.000
371	A	409	GLN	0	0.028	0.022	61.493	0.000	0.000	0.000	0.000	0.000	0.000
372	A	410	MET	0	-0.016	-0.010	59.948	-0.001	-0.001	0.000	0.000	0.000	0.000
373	A	411	TRP	0	-0.061	-0.043	54.702	0.001	0.001	0.000	0.000	0.000	0.000
374	A	412	ASP	-1	-0.768	-0.825	54.150	-0.019	-0.019	0.000	0.000	0.000	0.000
375	A	413	SER	0	0.098	0.059	49.096	0.001	0.001	0.000	0.000	0.000	0.000
376	A	414	ALA	0	-0.015	-0.015	49.727	0.000	0.000	0.000	0.000	0.000	0.000
377	A	415	PRO	0	-0.063	-0.021	49.249	-0.001	-0.001	0.000	0.000	0.000	0.000
378	A	416	ILE	0	0.021	0.034	42.335	0.001	0.001	0.000	0.000	0.000	0.000
379	A	417	SER	0	-0.069	-0.098	43.855	-0.001	-0.001	0.000	0.000	0.000	0.000
380	A	418	ARG	1	0.817	0.924	35.797	0.042	0.042	0.000	0.000	0.000	0.000
381	A	419	TYR	0	-0.025	-0.091	38.949	-0.002	-0.002	0.000	0.000	0.000	0.000
382	A	420	ASN	0	-0.049	-0.035	40.518	0.001	0.001	0.000	0.000	0.000	0.000
383	A	421	PRO	0	-0.018	0.003	38.159	-0.003	-0.003	0.000	0.000	0.000	0.000
384	A	422	ILE	0	0.019	0.014	34.719	0.000	0.000	0.000	0.000	0.000	0.000
385	A	423	TRP	0	-0.028	-0.028	31.239	-0.002	-0.002	0.000	0.000	0.000	0.000
386	A	424	VAL	0	0.057	0.031	38.242	0.002	0.002	0.000	0.000	0.000	0.000
387	A	425	LYS	1	0.827	0.934	35.939	0.005	0.005	0.000	0.000	0.000	0.000
388	A	426	VAL	0	-0.022	0.000	39.071	0.002	0.002	0.000	0.000	0.000	0.000
389	A	427	PRO	0	0.050	0.018	41.307	0.001	0.001	0.000	0.000	0.000	0.000
390	A	428	ARG	1	0.855	0.901	35.616	-0.004	-0.004	0.000	0.000	0.000	0.000
391	A	429	VAL	0	0.028	0.022	43.281	0.002	0.002	0.000	0.000	0.000	0.000
392	A	430	ASN	0	-0.027	-0.026	47.072	-0.002	-0.002	0.000	0.000	0.000	0.000
393	A	431	ARG	1	0.949	0.954	49.526	0.000	0.000	0.000	0.000	0.000	0.000
394	A	432	LYS	1	0.913	0.978	45.406	0.006	0.006	0.000	0.000	0.000	0.000
395	A	433	THR	0	0.017	0.012	51.318	0.000	0.000	0.000	0.000	0.000	0.000
396	A	434	LEU	0	-0.009	-0.022	51.889	0.000	0.000	0.000	0.000	0.000	0.000
397	A	435	LEU	0	-0.032	-0.019	46.281	-0.001	-0.001	0.000	0.000	0.000	0.000
398	A	436	ASP	-1	-0.809	-0.881	48.760	-0.014	-0.014	0.000	0.000	0.000	0.000
399	A	437	THR	0	0.002	-0.013	44.738	0.002	0.002	0.000	0.000	0.000	0.000
400	A	438	GLN	0	-0.041	-0.034	48.029	-0.001	-0.001	0.000	0.000	0.000	0.000
401	A	439	ASP	-1	-0.795	-0.880	43.126	-0.014	-0.014	0.000	0.000	0.000	0.000
402	A	440	GLY	0	0.039	0.045	46.000	-0.001	-0.001	0.000	0.000	0.000	0.000
403	A	441	SER	0	-0.033	-0.041	41.074	-0.002	-0.002	0.000	0.000	0.000	0.000
404	A	442	ILE	0	0.011	-0.006	39.226	0.001	0.001	0.000	0.000	0.000	0.000
405	A	443	PRO	0	0.013	0.031	40.410	0.001	0.001	0.000	0.000	0.000	0.000
406	A	444	MET	0	-0.010	-0.017	36.957	-0.002	-0.002	0.000	0.000	0.000	0.000
407	A	445	SER	0	-0.021	-0.016	39.186	0.002	0.002	0.000	0.000	0.000	0.000
408	A	446	HIS	0	0.000	-0.002	34.526	0.002	0.002	0.000	0.000	0.000	0.000
409	A	447	PRO	0	0.013	0.020	34.389	-0.003	-0.003	0.000	0.000	0.000	0.000
410	A	448	PRO	0	0.056	0.032	29.892	0.002	0.002	0.000	0.000	0.000	0.000
411	A	449	GLY	0	-0.006	0.007	28.651	0.005	0.005	0.000	0.000	0.000	0.000
412	A	450	THR	0	0.005	0.001	27.455	-0.006	-0.006	0.000	0.000	0.000	0.000
413	A	451	ILE	0	0.015	0.012	21.298	0.005	0.005	0.000	0.000	0.000	0.000
414	A	452	PHE	0	0.023	-0.001	23.674	-0.001	-0.001	0.000	0.000	0.000	0.000
415	A	453	ILE	0	0.017	-0.005	18.840	-0.001	-0.001	0.000	0.000	0.000	0.000
416	A	454	LYS	1	0.918	0.967	19.696	-0.124	-0.124	0.000	0.000	0.000	0.000
417	A	455	LEU	0	-0.019	0.020	17.211	0.014	0.014	0.000	0.000	0.000	0.000
418	A	456	ALA	0	0.032	0.015	16.394	-0.011	-0.011	0.000	0.000	0.000	0.000
419	A	457	ARG	1	0.849	0.944	18.261	-0.137	-0.137	0.000	0.000	0.000	0.000
420	A	458	ILE	0	-0.010	-0.015	16.129	0.004	0.004	0.000	0.000	0.000	0.000
421	A	459	PRO	0	0.006	0.021	19.924	-0.017	-0.017	0.000	0.000	0.000	0.000
422	A	460	VAL	0	0.019	-0.006	22.077	0.028	0.028	0.000	0.000	0.000	0.000
423	A	461	PRO	0	-0.028	-0.002	23.867	-0.017	-0.017	0.000	0.000	0.000	0.000
424	A	462	GLY	0	0.022	0.009	26.860	-0.002	-0.002	0.000	0.000	0.000	0.000
425	A	463	ASN	0	-0.038	-0.024	29.486	-0.002	-0.002	0.000	0.000	0.000	0.000
426	A	464	GLY	0	0.062	0.020	30.663	-0.009	-0.009	0.000	0.000	0.000	0.000
427	A	465	ASP	-1	-0.940	-0.975	30.256	0.113	0.113	0.000	0.000	0.000	0.000
428	A	466	SER	0	-0.027	0.000	28.385	0.002	0.002	0.000	0.000	0.000	0.000
429	A	467	PHE	0	-0.023	-0.025	23.521	0.008	0.008	0.000	0.000	0.000	0.000
430	A	468	LEU	0	-0.001	0.007	18.181	-0.013	-0.013	0.000	0.000	0.000	0.000
431	A	469	ASN	0	0.002	0.000	21.950	-0.008	-0.008	0.000	0.000	0.000	0.000
432	A	470	ILE	0	0.006	0.011	16.898	0.017	0.017	0.000	0.000	0.000	0.000
433	A	471	TYR	0	0.033	0.008	18.441	-0.015	-0.015	0.000	0.000	0.000	0.000
434	A	472	VAL	0	-0.007	-0.015	14.942	0.028	0.028	0.000	0.000	0.000	0.000
435	A	473	THR	0	-0.022	-0.017	16.088	-0.026	-0.026	0.000	0.000	0.000	0.000
436	A	474	GLY	0	0.037	0.010	15.288	0.000	0.000	0.000	0.000	0.000	0.000
437	A	475	GLN	0	-0.063	-0.019	15.970	-0.007	-0.007	0.000	0.000	0.000	0.000
438	A	476	VAL	0	0.029	0.018	17.388	-0.010	-0.010	0.000	0.000	0.000	0.000
439	A	477	SER	0	0.002	0.005	20.065	-0.006	-0.006	0.000	0.000	0.000	0.000
440	A	478	CYS	0	-0.032	-0.014	21.783	0.006	0.006	0.000	0.000	0.000	0.000
441	A	479	GLU	-1	-0.848	-0.891	24.896	-0.131	-0.131	0.000	0.000	0.000	0.000
442	A	480	VAL	0	-0.018	-0.017	26.739	0.004	0.004	0.000	0.000	0.000	0.000
443	A	481	VAL	0	-0.017	-0.006	30.112	-0.002	-0.002	0.000	0.000	0.000	0.000
444	A	482	TRP	0	0.035	-0.021	32.569	0.009	0.009	0.000	0.000	0.000	0.000
445	A	483	GLU	-1	-0.811	-0.879	36.133	-0.048	-0.048	0.000	0.000	0.000	0.000
446	A	484	VAL	0	-0.032	-0.028	39.066	0.003	0.003	0.000	0.000	0.000	0.000
447	A	485	GLU	-1	-0.755	-0.852	41.738	-0.033	-0.033	0.000	0.000	0.000	0.000
448	A	486	LYS	1	0.819	0.918	45.345	0.047	0.047	0.000	0.000	0.000	0.000
449	A	487	ARG	1	0.792	0.865	47.753	0.030	0.030	0.000	0.000	0.000	0.000
450	A	488	GLY	0	0.015	0.022	51.505	0.000	0.000	0.000	0.000	0.000	0.000
451	A	489	THR	0	0.001	0.000	54.668	0.001	0.001	0.000	0.000	0.000	0.000
452	A	490	LYS	1	0.927	0.951	58.100	0.025	0.025	0.000	0.000	0.000	0.000
453	A	491	ASN	0	-0.049	-0.026	59.523	0.002	0.002	0.000	0.000	0.000	0.000
454	A	492	TRP	0	0.009	0.008	61.496	-0.001	-0.001	0.000	0.000	0.000	0.000
455	A	493	ARG	1	0.923	0.964	63.031	0.019	0.019	0.000	0.000	0.000	0.000
456	A	494	PRO	0	0.021	0.005	59.269	0.000	0.000	0.000	0.000	0.000	0.000
457	A	495	GLU	-1	-0.765	-0.883	55.571	-0.025	-0.025	0.000	0.000	0.000	0.000
458	A	496	TYR	0	-0.032	-0.007	55.483	0.000	0.000	0.000	0.000	0.000	0.000
459	A	497	MET	0	-0.014	-0.007	51.283	-0.001	-0.001	0.000	0.000	0.000	0.000
460	A	498	HIS	0	0.007	0.014	48.053	0.001	0.001	0.000	0.000	0.000	0.000
461	A	499	SER	0	-0.005	-0.002	49.496	-0.001	-0.001	0.000	0.000	0.000	0.000
462	A	500	ALA	0	0.061	0.005	47.393	-0.001	-0.001	0.000	0.000	0.000	0.000
463	A	501	THR	0	-0.001	0.007	49.393	0.000	0.000	0.000	0.000	0.000	0.000
464	A	502	ASN	0	-0.089	-0.056	52.455	0.002	0.002	0.000	0.000	0.000	0.000
465	A	503	MET	0	-0.029	0.015	45.468	0.000	0.000	0.000	0.000	0.000	0.000
466	A	504	SER	0	-0.035	-0.019	48.031	0.000	0.000	0.000	0.000	0.000	0.000
467	A	505	VAL	0	0.005	-0.008	48.824	-0.001	-0.001	0.000	0.000	0.000	0.000
468	A	506	ASP	-1	-0.889	-0.943	46.150	-0.020	-0.020	0.000	0.000	0.000	0.000
469	A	507	ALA	0	-0.059	0.005	44.496	-0.002	-0.002	0.000	0.000	0.000	0.000
470	A	508	TYR	0	-0.069	-0.076	40.128	-0.002	-0.002	0.000	0.000	0.000	0.000
471	A	509	THR	0	-0.027	-0.018	40.393	-0.003	-0.003	0.000	0.000	0.000	0.000
472	A	510	ILE	0	-0.012	-0.005	35.507	0.001	0.001	0.000	0.000	0.000	0.000
473	A	511	ASN	0	-0.008	-0.013	39.338	0.001	0.001	0.000	0.000	0.000	0.000
474	A	512	ASN	0	0.023	-0.004	39.863	-0.002	-0.002	0.000	0.000	0.000	0.000
475	A	513	ALA	0	-0.010	0.015	38.410	-0.001	-0.001	0.000	0.000	0.000	0.000
476	A	514	GLY	0	0.041	0.042	34.919	-0.002	-0.002	0.000	0.000	0.000	0.000
477	A	515	VAL	0	-0.066	-0.047	34.874	0.000	0.000	0.000	0.000	0.000	0.000
478	A	516	TYR	0	-0.011	-0.048	35.718	-0.002	-0.002	0.000	0.000	0.000	0.000
479	A	517	ALA	0	-0.019	0.005	37.666	0.003	0.003	0.000	0.000	0.000	0.000
480	A	518	GLY	0	0.050	0.026	40.109	-0.003	-0.003	0.000	0.000	0.000	0.000
481	A	519	ALA	0	-0.034	-0.008	40.668	0.000	0.000	0.000	0.000	0.000	0.000
482	A	520	VAL	0	0.013	-0.005	43.954	0.002	0.002	0.000	0.000	0.000	0.000
483	A	521	GLN	0	-0.043	-0.029	46.797	0.002	0.002	0.000	0.000	0.000	0.000
484	A	522	ASN	0	0.020	-0.029	48.598	-0.001	-0.001	0.000	0.000	0.000	0.000
485	A	523	ALA	0	-0.022	0.020	50.054	-0.001	-0.001	0.000	0.000	0.000	0.000
486	A	524	ASP	-1	-0.667	-0.855	45.689	-0.024	-0.024	0.000	0.000	0.000	0.000
487	A	525	VAL	0	-0.022	0.025	43.902	-0.002	-0.002	0.000	0.000	0.000	0.000
488	A	526	MET	0	-0.029	0.024	43.244	-0.003	-0.003	0.000	0.000	0.000	0.000
489	A	527	GLN	0	0.005	-0.032	46.842	0.002	0.002	0.000	0.000	0.000	0.000
490	A	528	THR	0	0.063	0.051	45.543	-0.001	-0.001	0.000	0.000	0.000	0.000
491	A	529	ARG	1	0.815	0.900	48.620	0.022	0.022	0.000	0.000	0.000	0.000
492	A	530	PHE	0	0.021	0.000	51.041	0.001	0.001	0.000	0.000	0.000	0.000
493	A	531	ASN	0	0.036	0.015	50.034	0.001	0.001	0.000	0.000	0.000	0.000
494	A	532	HIS	1	0.895	0.960	49.719	0.031	0.031	0.000	0.000	0.000	0.000
495	A	533	HIS	0	0.007	0.026	54.387	0.000	0.000	0.000	0.000	0.000	0.000
496	A	534	LYS	1	0.827	0.908	55.011	0.019	0.019	0.000	0.000	0.000	0.000
497	A	535	VAL	0	-0.030	-0.029	58.276	0.001	0.001	0.000	0.000	0.000	0.000
498	A	536	LEU	0	-0.010	0.003	59.549	0.001	0.001	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:39:GLY)