FMO DATABASE

FMODB ID: 377LL

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	OptH
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	-9320831.816996
FMO2-HF: Nuclear repulsion	9121807.501766
FMO2-HF: Total energy	-199024.31523
FMO2-MP2: Total energy	-199599.891589

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.
-1.232	-0.197	-0.007	-0.498	-0.532	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 : 0.015 / q_NPA : -0.005

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	-0.013	-0.002	3.758	-1.217	-0.502	-0.005	-0.452	-0.259	0.001
4	A	42	TYR	0	-0.007	-0.012	4.087	0.401	0.606	-0.001	-0.027	-0.177	0.000
5	A	43	SER	0	-0.079	-0.059	7.242	0.162	0.162	0.000	0.000	0.000	0.000
6	A	44	THR	0	0.047	0.018	8.379	0.164	0.164	0.000	0.000	0.000	0.000
7	A	45	GLY	0	0.033	0.012	10.178	0.137	0.137	0.000	0.000	0.000	0.000
8	A	46	GLY	0	0.060	0.064	13.926	-0.051	-0.051	0.000	0.000	0.000	0.000
9	A	47	TRP	0	0.015	0.027	17.009	0.019	0.019	0.000	0.000	0.000	0.000
10	A	48	THR	0	-0.049	-0.022	20.519	0.008	0.008	0.000	0.000	0.000	0.000
11	A	49	GLY	0	0.023	0.011	23.144	0.010	0.010	0.000	0.000	0.000	0.000
12	A	50	GLY	0	-0.003	-0.004	26.818	-0.005	-0.005	0.000	0.000	0.000	0.000
13	A	51	THR	0	0.020	0.000	30.368	-0.002	-0.002	0.000	0.000	0.000	0.000
14	A	52	ILE	0	-0.078	-0.027	30.224	-0.001	-0.001	0.000	0.000	0.000	0.000
15	A	53	PHE	0	0.036	0.012	34.436	0.002	0.002	0.000	0.000	0.000	0.000
16	A	54	SER	0	-0.053	-0.019	37.564	-0.001	-0.001	0.000	0.000	0.000	0.000
17	A	55	GLU	-1	-0.887	-0.955	39.494	-0.046	-0.046	0.000	0.000	0.000	0.000
18	A	56	ASN	0	-0.017	-0.020	40.529	0.000	0.000	0.000	0.000	0.000	0.000
19	A	57	ILE	0	-0.044	-0.009	35.128	0.001	0.001	0.000	0.000	0.000	0.000
20	A	58	VAL	0	0.034	0.020	35.553	-0.001	-0.001	0.000	0.000	0.000	0.000
21	A	59	VAL	0	-0.026	0.001	29.731	0.001	0.001	0.000	0.000	0.000	0.000
22	A	60	THR	0	0.055	0.042	30.392	0.000	0.000	0.000	0.000	0.000	0.000
23	A	61	LYS	1	0.948	0.976	25.889	0.134	0.134	0.000	0.000	0.000	0.000
24	A	62	ASN	0	0.004	0.023	26.404	0.003	0.003	0.000	0.000	0.000	0.000
25	A	63	THR	0	0.037	0.000	20.421	-0.013	-0.013	0.000	0.000	0.000	0.000
26	A	64	ARG	1	0.832	0.947	22.323	0.084	0.084	0.000	0.000	0.000	0.000
27	A	65	GLN	0	0.027	0.026	17.334	-0.032	-0.032	0.000	0.000	0.000	0.000
28	A	66	PHE	0	-0.001	-0.003	16.891	0.011	0.011	0.000	0.000	0.000	0.000
29	A	67	ILE	0	0.020	0.011	20.092	-0.001	-0.001	0.000	0.000	0.000	0.000
30	A	68	CYS	0	-0.032	-0.015	20.290	-0.005	-0.005	0.000	0.000	0.000	0.000
31	A	69	ASP	-1	-0.828	-0.917	21.208	0.079	0.079	0.000	0.000	0.000	0.000
32	A	70	ILE	0	-0.056	-0.031	21.721	0.006	0.006	0.000	0.000	0.000	0.000
33	A	71	LYN	0	0.044	0.047	24.252	-0.001	-0.001	0.000	0.000	0.000	0.000
34	A	72	ASN	0	-0.017	-0.038	27.274	0.004	0.004	0.000	0.000	0.000	0.000
35	A	73	GLY	0	-0.040	-0.021	29.054	0.004	0.004	0.000	0.000	0.000	0.000
36	A	74	HIS	0	0.013	-0.001	21.563	0.004	0.004	0.000	0.000	0.000	0.000
37	A	75	LEU	0	-0.030	-0.004	26.812	0.003	0.003	0.000	0.000	0.000	0.000
38	A	76	TYR	0	0.019	-0.029	28.071	-0.008	-0.008	0.000	0.000	0.000	0.000
39	A	77	LYS	1	0.929	0.967	32.149	-0.065	-0.065	0.000	0.000	0.000	0.000
40	A	78	SER	0	0.000	0.013	35.515	-0.003	-0.003	0.000	0.000	0.000	0.000
41	A	79	GLU	-1	-0.898	-0.947	36.521	0.047	0.047	0.000	0.000	0.000	0.000
42	A	80	VAL	0	0.017	0.004	40.379	-0.002	-0.002	0.000	0.000	0.000	0.000
43	A	81	LEU	0	0.018	0.006	38.645	0.000	0.000	0.000	0.000	0.000	0.000
44	A	82	ASN	0	0.011	-0.005	42.961	-0.002	-0.002	0.000	0.000	0.000	0.000
45	A	83	THR	0	0.035	0.002	45.443	-0.001	-0.001	0.000	0.000	0.000	0.000
46	A	84	GLY	0	0.040	0.005	48.008	0.001	0.001	0.000	0.000	0.000	0.000
47	A	85	ASP	-1	-1.003	-0.973	50.829	0.016	0.016	0.000	0.000	0.000	0.000
48	A	86	THR	0	-0.046	-0.048	53.885	-0.001	-0.001	0.000	0.000	0.000	0.000
49	A	87	ALA	0	0.023	-0.041	49.532	-0.001	-0.001	0.000	0.000	0.000	0.000
50	A	88	HIS	-1	-0.808	-0.924	48.246	0.014	0.014	0.000	0.000	0.000	0.000
51	A	89	ARG	1	0.845	0.958	47.051	-0.021	-0.021	0.000	0.000	0.000	0.000
52	A	90	GLN	0	-0.198	-0.087	43.662	0.001	0.001	0.000	0.000	0.000	0.000
53	A	91	TYR	0	-0.017	0.004	41.845	0.003	0.003	0.000	0.000	0.000	0.000
54	A	92	ALA	0	0.005	-0.010	38.455	-0.002	-0.002	0.000	0.000	0.000	0.000
55	A	93	ILE	0	0.004	0.014	34.207	0.003	0.003	0.000	0.000	0.000	0.000
56	A	94	THR	0	-0.021	-0.006	33.389	-0.001	-0.001	0.000	0.000	0.000	0.000
57	A	95	THR	0	-0.042	-0.051	29.177	0.006	0.006	0.000	0.000	0.000	0.000
58	A	96	PRO	0	-0.018	0.001	25.586	-0.003	-0.003	0.000	0.000	0.000	0.000
59	A	97	TRP	0	-0.008	-0.004	21.238	0.009	0.009	0.000	0.000	0.000	0.000
60	A	98	SER	0	0.074	0.038	23.884	-0.003	-0.003	0.000	0.000	0.000	0.000
61	A	99	TYR	0	-0.042	-0.031	24.707	-0.001	-0.001	0.000	0.000	0.000	0.000
62	A	100	PHE	0	0.043	0.031	19.984	-0.004	-0.004	0.000	0.000	0.000	0.000
63	A	101	ASN	0	0.033	0.023	25.828	-0.003	-0.003	0.000	0.000	0.000	0.000
64	A	102	PHE	0	0.076	-0.002	24.013	-0.004	-0.004	0.000	0.000	0.000	0.000
65	A	103	ASN	0	0.015	0.017	30.109	-0.007	-0.007	0.000	0.000	0.000	0.000
66	A	104	GLN	0	0.046	0.002	33.636	0.006	0.006	0.000	0.000	0.000	0.000
67	A	105	TYR	0	0.017	0.022	34.269	-0.005	-0.005	0.000	0.000	0.000	0.000
68	A	106	SER	0	0.023	0.000	35.072	-0.003	-0.003	0.000	0.000	0.000	0.000
69	A	107	SER	0	-0.077	-0.036	30.729	-0.002	-0.002	0.000	0.000	0.000	0.000
70	A	108	HIS	0	-0.064	-0.043	29.169	-0.012	-0.012	0.000	0.000	0.000	0.000
71	A	109	PHE	0	0.026	0.014	32.328	-0.005	-0.005	0.000	0.000	0.000	0.000
72	A	110	SER	0	0.040	0.039	34.679	0.005	0.005	0.000	0.000	0.000	0.000
73	A	111	PRO	0	0.046	0.010	35.924	0.001	0.001	0.000	0.000	0.000	0.000
74	A	112	ASN	0	-0.011	-0.012	38.976	0.002	0.002	0.000	0.000	0.000	0.000
75	A	113	ASP	-1	-0.801	-0.909	35.187	-0.068	-0.068	0.000	0.000	0.000	0.000
76	A	114	TRP	0	0.015	-0.006	38.801	0.001	0.001	0.000	0.000	0.000	0.000
77	A	115	GLN	0	-0.014	-0.005	40.440	0.001	0.001	0.000	0.000	0.000	0.000
78	A	116	HIS	0	-0.035	-0.012	41.317	0.004	0.004	0.000	0.000	0.000	0.000
79	A	117	LEU	0	-0.013	-0.001	39.418	0.001	0.001	0.000	0.000	0.000	0.000
80	A	118	VAL	0	0.015	0.006	42.507	0.002	0.002	0.000	0.000	0.000	0.000
81	A	119	ASN	0	-0.046	-0.041	45.512	0.004	0.004	0.000	0.000	0.000	0.000
82	A	120	ASP	-1	-0.896	-0.956	45.229	-0.042	-0.042	0.000	0.000	0.000	0.000
83	A	121	TYR	0	-0.045	-0.014	41.720	0.000	0.000	0.000	0.000	0.000	0.000
84	A	122	GLU	-1	-0.981	-1.000	46.313	-0.027	-0.027	0.000	0.000	0.000	0.000
85	A	123	ARG	1	0.867	0.948	46.319	0.033	0.033	0.000	0.000	0.000	0.000
86	A	124	PHE	0	0.012	-0.012	40.779	-0.003	-0.003	0.000	0.000	0.000	0.000
87	A	125	ARG	1	0.836	0.925	39.775	0.040	0.040	0.000	0.000	0.000	0.000
88	A	126	PRO	0	0.010	0.024	34.841	-0.004	-0.004	0.000	0.000	0.000	0.000
89	A	127	LYS	1	0.979	0.985	34.605	0.062	0.062	0.000	0.000	0.000	0.000
90	A	128	ALA	0	-0.004	-0.015	30.160	0.002	0.002	0.000	0.000	0.000	0.000
91	A	129	MET	0	0.008	0.016	26.817	-0.001	-0.001	0.000	0.000	0.000	0.000
92	A	130	ILE	0	0.004	0.010	22.326	0.005	0.005	0.000	0.000	0.000	0.000
93	A	131	VAL	0	0.002	-0.012	21.108	-0.005	-0.005	0.000	0.000	0.000	0.000
94	A	132	ARG	1	0.890	0.964	14.333	0.293	0.293	0.000	0.000	0.000	0.000
95	A	133	VAL	0	0.028	0.022	15.350	0.008	0.008	0.000	0.000	0.000	0.000
96	A	134	TYR	0	-0.037	-0.052	12.634	-0.017	-0.017	0.000	0.000	0.000	0.000
97	A	135	ASN	0	-0.020	-0.022	11.330	0.088	0.088	0.000	0.000	0.000	0.000
98	A	136	LEU	0	0.025	0.027	10.687	0.066	0.066	0.000	0.000	0.000	0.000
99	A	137	GLN	0	-0.050	-0.035	10.524	0.015	0.015	0.000	0.000	0.000	0.000
100	A	138	ILE	0	0.038	0.027	12.125	-0.021	-0.021	0.000	0.000	0.000	0.000
101	A	139	LYS	1	0.885	0.945	13.562	-0.036	-0.036	0.000	0.000	0.000	0.000
102	A	140	GLN	0	0.050	0.014	16.255	-0.054	-0.054	0.000	0.000	0.000	0.000
103	A	141	ILE	0	-0.013	-0.011	18.931	-0.007	-0.007	0.000	0.000	0.000	0.000
104	A	142	MET	0	-0.025	0.007	19.511	0.000	0.000	0.000	0.000	0.000	0.000
105	A	143	THR	0	0.005	-0.008	24.604	-0.013	-0.013	0.000	0.000	0.000	0.000
106	A	144	ASP	-1	-0.926	-0.972	27.964	0.111	0.111	0.000	0.000	0.000	0.000
107	A	145	GLY	0	0.030	0.019	29.437	-0.004	-0.004	0.000	0.000	0.000	0.000
108	A	146	ALA	0	-0.033	-0.014	31.541	-0.009	-0.009	0.000	0.000	0.000	0.000
109	A	147	MET	0	-0.051	-0.022	28.459	0.003	0.003	0.000	0.000	0.000	0.000
110	A	148	GLY	0	0.011	0.020	28.027	0.007	0.007	0.000	0.000	0.000	0.000
111	A	149	THR	0	-0.057	-0.038	25.981	-0.013	-0.013	0.000	0.000	0.000	0.000
112	A	150	VAL	0	0.021	0.024	21.877	-0.002	-0.002	0.000	0.000	0.000	0.000
113	A	151	TYR	0	0.021	0.004	19.917	0.016	0.016	0.000	0.000	0.000	0.000
114	A	152	ASN	0	-0.016	-0.013	16.816	-0.014	-0.014	0.000	0.000	0.000	0.000
115	A	153	ASN	0	-0.039	-0.031	11.996	-0.043	-0.043	0.000	0.000	0.000	0.000
116	A	154	ASP	-1	-0.857	-0.930	12.849	0.670	0.670	0.000	0.000	0.000	0.000
117	A	155	LEU	0	0.029	0.013	6.350	0.027	0.027	0.000	0.000	0.000	0.000
118	A	156	THR	0	-0.130	-0.111	7.938	0.025	0.025	0.000	0.000	0.000	0.000
119	A	157	ALA	0	0.076	0.064	9.401	-0.127	-0.127	0.000	0.000	0.000	0.000
120	A	158	GLY	0	-0.072	-0.033	11.443	-0.010	-0.010	0.000	0.000	0.000	0.000
121	A	159	MET	0	0.003	-0.001	12.756	-0.036	-0.036	0.000	0.000	0.000	0.000
122	A	160	HIS	0	-0.058	-0.023	14.802	0.013	0.013	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	0.035	0.009	18.624	0.001	0.001	0.000	0.000	0.000	0.000
125	A	163	CYS	0	-0.008	0.012	21.603	-0.007	-0.007	0.000	0.000	0.000	0.000
126	A	164	ASP	-1	-0.782	-0.889	24.098	0.014	0.014	0.000	0.000	0.000	0.000
127	A	165	GLY	0	-0.007	0.010	27.636	0.000	0.000	0.000	0.000	0.000	0.000
128	A	166	ASP	-1	-0.928	-0.972	28.613	-0.007	-0.007	0.000	0.000	0.000	0.000
129	A	167	HIS	0	-0.180	-0.092	31.138	0.003	0.003	0.000	0.000	0.000	0.000
130	A	168	ARG	1	0.928	0.957	29.433	-0.018	-0.018	0.000	0.000	0.000	0.000
131	A	169	TYR	0	-0.017	0.001	28.413	0.005	0.005	0.000	0.000	0.000	0.000
132	A	170	PRO	0	-0.022	0.010	32.840	-0.004	-0.004	0.000	0.000	0.000	0.000
133	A	171	TYR	0	-0.019	-0.027	32.090	0.001	0.001	0.000	0.000	0.000	0.000
134	A	172	VAL	0	0.037	-0.003	32.722	0.001	0.001	0.000	0.000	0.000	0.000
135	A	173	GLN	0	-0.027	0.013	30.584	-0.006	-0.006	0.000	0.000	0.000	0.000
136	A	174	HIS	0	-0.087	-0.042	34.275	-0.001	-0.001	0.000	0.000	0.000	0.000
137	A	175	PRO	0	-0.019	-0.019	37.421	-0.002	-0.002	0.000	0.000	0.000	0.000
138	A	176	TRP	0	-0.044	-0.055	39.002	0.001	0.001	0.000	0.000	0.000	0.000
139	A	177	ASP	-1	-0.848	-0.898	35.433	0.000	0.000	0.000	0.000	0.000	0.000
140	A	178	ASP	-1	-0.757	-0.877	35.090	-0.010	-0.010	0.000	0.000	0.000	0.000
141	A	179	GLN	0	0.007	-0.004	30.707	0.004	0.004	0.000	0.000	0.000	0.000
142	A	180	CYS	0	-0.063	-0.008	30.032	-0.001	-0.001	0.000	0.000	0.000	0.000
143	A	181	MET	0	-0.031	-0.012	25.372	-0.002	-0.002	0.000	0.000	0.000	0.000
144	A	182	PRO	0	-0.002	0.015	27.449	-0.001	-0.001	0.000	0.000	0.000	0.000
145	A	183	GLU	-1	-0.734	-0.812	30.320	-0.044	-0.044	0.000	0.000	0.000	0.000
146	A	184	LEU	0	-0.020	0.011	31.468	-0.005	-0.005	0.000	0.000	0.000	0.000
147	A	185	PRO	0	0.033	-0.025	27.440	-0.002	-0.002	0.000	0.000	0.000	0.000
148	A	186	ASN	0	-0.049	-0.042	26.066	0.000	0.000	0.000	0.000	0.000	0.000
149	A	187	SER	0	-0.007	0.017	27.095	0.008	0.008	0.000	0.000	0.000	0.000
150	A	188	ILE	0	-0.016	-0.014	23.928	-0.007	-0.007	0.000	0.000	0.000	0.000
151	A	189	TRP	0	-0.009	-0.023	24.389	-0.002	-0.002	0.000	0.000	0.000	0.000
152	A	190	GLU	-1	-0.915	-0.972	24.477	0.014	0.014	0.000	0.000	0.000	0.000
153	A	191	LEU	0	-0.088	-0.031	22.516	-0.002	-0.002	0.000	0.000	0.000	0.000
154	A	192	PRO	0	0.047	0.042	26.011	0.009	0.009	0.000	0.000	0.000	0.000
155	A	193	GLN	0	-0.011	-0.022	28.200	0.002	0.002	0.000	0.000	0.000	0.000
156	A	194	TYR	0	-0.080	-0.066	28.685	-0.004	-0.004	0.000	0.000	0.000	0.000
157	A	195	ALA	0	0.020	0.007	30.324	0.007	0.007	0.000	0.000	0.000	0.000
158	A	196	TYR	0	0.008	0.001	33.259	-0.005	-0.005	0.000	0.000	0.000	0.000
159	A	197	ILE	0	0.025	0.003	36.654	0.003	0.003	0.000	0.000	0.000	0.000
160	A	198	PRO	0	-0.079	-0.010	39.288	-0.002	-0.002	0.000	0.000	0.000	0.000
161	A	199	ALA	0	0.039	-0.005	41.098	-0.001	-0.001	0.000	0.000	0.000	0.000
162	A	200	PRO	0	0.025	0.030	44.820	0.001	0.001	0.000	0.000	0.000	0.000
163	A	201	ILE	0	-0.017	-0.018	46.019	0.001	0.001	0.000	0.000	0.000	0.000
164	A	202	SER	0	-0.021	-0.018	48.003	0.001	0.001	0.000	0.000	0.000	0.000
165	A	203	VAL	0	0.046	0.034	50.457	0.000	0.000	0.000	0.000	0.000	0.000
166	A	204	VAL	0	0.018	0.002	47.909	0.000	0.000	0.000	0.000	0.000	0.000
167	A	205	ASP	-1	0.183	-0.115	50.950	0.020	0.020	0.000	0.000	0.000	0.000
168	A	206	ASN	0	0.135	-0.011	52.385	0.001	0.001	0.000	0.000	0.000	0.000
169	A	207	ASN	0	-0.002	0.012	50.581	0.000	0.000	0.000	0.000	0.000	0.000
170	A	208	THR	0	0.036	0.014	53.457	0.000	0.000	0.000	0.000	0.000	0.000
171	A	209	THR	0	-0.072	-0.054	55.879	-0.001	-0.001	0.000	0.000	0.000	0.000
172	A	210	ASN	0	0.058	0.042	57.254	-0.001	-0.001	0.000	0.000	0.000	0.000
173	A	211	THR	0	0.050	0.014	56.872	0.000	0.000	0.000	0.000	0.000	0.000
174	A	212	VAL	0	-0.008	0.013	56.283	0.001	0.001	0.000	0.000	0.000	0.000
175	A	213	GLH	0	-1.157	-0.798	53.945	0.000	0.000	0.000	0.000	0.000	0.000
176	A	214	GLU	-1	-0.950	-0.966	52.459	0.025	0.025	0.000	0.000	0.000	0.000
177	A	215	HIS	0	-0.067	-0.047	51.714	0.001	0.001	0.000	0.000	0.000	0.000
178	A	216	LEU	0	0.025	0.013	50.646	0.001	0.001	0.000	0.000	0.000	0.000
179	A	217	LEU	0	-0.004	0.016	46.387	0.001	0.001	0.000	0.000	0.000	0.000
180	A	218	LYS	1	0.842	0.920	46.951	-0.025	-0.025	0.000	0.000	0.000	0.000
181	A	219	GLY	0	-0.020	-0.007	46.517	0.001	0.001	0.000	0.000	0.000	0.000
182	A	220	VAL	0	-0.055	0.002	42.510	-0.001	-0.001	0.000	0.000	0.000	0.000
183	A	221	PRO	0	-0.013	-0.002	39.694	0.002	0.002	0.000	0.000	0.000	0.000
184	A	222	LEU	0	0.006	-0.011	35.048	0.001	0.001	0.000	0.000	0.000	0.000
185	A	223	TYR	0	-0.052	-0.016	33.295	0.000	0.000	0.000	0.000	0.000	0.000
186	A	224	MET	0	0.018	0.002	29.880	0.003	0.003	0.000	0.000	0.000	0.000
187	A	225	LEU	0	0.063	0.017	25.333	-0.002	-0.002	0.000	0.000	0.000	0.000
188	A	226	GLU	-1	-0.862	-0.908	24.630	0.090	0.090	0.000	0.000	0.000	0.000
189	A	227	ASN	0	-0.054	-0.027	25.954	0.006	0.006	0.000	0.000	0.000	0.000
190	A	228	SER	0	-0.039	-0.004	26.330	-0.007	-0.007	0.000	0.000	0.000	0.000
191	A	229	ASP	-1	-0.893	-0.931	22.032	0.077	0.077	0.000	0.000	0.000	0.000
192	A	230	HIS	0	-0.088	-0.071	19.216	0.000	0.000	0.000	0.000	0.000	0.000
193	A	231	GLU	-1	-0.840	-0.899	14.956	-0.007	-0.007	0.000	0.000	0.000	0.000
194	A	232	VAL	0	-0.021	-0.021	13.057	0.013	0.013	0.000	0.000	0.000	0.000
195	A	233	LEU	0	0.002	0.020	10.485	0.016	0.016	0.000	0.000	0.000	0.000
196	A	234	ARG	1	0.924	0.987	6.489	-1.102	-1.102	0.000	0.000	0.000	0.000
197	A	235	THR	0	-0.021	-0.019	5.746	-0.165	-0.165	0.000	0.000	0.000	0.000
198	A	236	GLY	0	-0.036	-0.028	4.017	-0.404	-0.369	0.000	-0.016	-0.019	0.000
199	A	237	GLU	-1	-0.896	-0.936	5.083	-0.018	0.062	-0.001	-0.003	-0.077	0.000
200	A	238	SER	0	-0.085	-0.046	7.968	-0.009	-0.009	0.000	0.000	0.000	0.000
201	A	239	THR	0	0.008	-0.005	11.607	0.018	0.018	0.000	0.000	0.000	0.000
202	A	240	GLU	-1	-0.947	-0.986	14.923	-0.199	-0.199	0.000	0.000	0.000	0.000
203	A	241	PHE	0	0.038	0.018	18.366	0.019	0.019	0.000	0.000	0.000	0.000
204	A	242	THR	0	0.004	0.001	21.943	-0.004	-0.004	0.000	0.000	0.000	0.000
205	A	243	PHE	0	-0.014	-0.003	25.177	0.009	0.009	0.000	0.000	0.000	0.000
206	A	244	ASN	0	-0.022	-0.029	28.738	-0.004	-0.004	0.000	0.000	0.000	0.000
207	A	245	PHE	0	0.002	0.009	31.947	0.005	0.005	0.000	0.000	0.000	0.000
208	A	246	GLY	0	0.019	0.008	35.250	-0.002	-0.002	0.000	0.000	0.000	0.000
209	A	247	ASP	-1	-0.912	-0.938	37.983	-0.031	-0.031	0.000	0.000	0.000	0.000
210	A	248	CYS	0	-0.082	-0.046	39.200	0.002	0.002	0.000	0.000	0.000	0.000
211	A	249	GLU	-1	-0.909	-0.959	41.234	-0.022	-0.022	0.000	0.000	0.000	0.000
212	A	250	TRP	0	-0.025	-0.006	42.642	-0.002	-0.002	0.000	0.000	0.000	0.000
213	A	251	ILE	0	0.032	0.032	41.317	0.002	0.002	0.000	0.000	0.000	0.000
214	A	252	GLU	-1	-0.930	-0.978	45.232	-0.026	-0.026	0.000	0.000	0.000	0.000
215	A	253	ASN	0	-0.017	-0.012	47.343	0.003	0.003	0.000	0.000	0.000	0.000
216	A	254	ASN	0	0.019	-0.002	49.376	0.001	0.001	0.000	0.000	0.000	0.000
217	A	255	ILE	0	-0.043	-0.054	53.168	0.001	0.001	0.000	0.000	0.000	0.000
218	A	256	THR	0	-0.017	-0.001	56.524	-0.001	-0.001	0.000	0.000	0.000	0.000
219	A	257	PHE	0	-0.034	-0.011	60.171	0.000	0.000	0.000	0.000	0.000	0.000
220	A	258	SER	0	0.006	-0.018	62.992	0.001	0.001	0.000	0.000	0.000	0.000
221	A	259	MET	0	0.040	0.017	63.371	0.000	0.000	0.000	0.000	0.000	0.000
222	A	260	PRO	0	0.106	0.053	62.833	0.000	0.000	0.000	0.000	0.000	0.000
223	A	261	GLN	0	-0.058	-0.039	65.275	0.000	0.000	0.000	0.000	0.000	0.000
224	A	262	MET	0	-0.009	-0.001	67.983	0.001	0.001	0.000	0.000	0.000	0.000
225	A	263	MET	0	-0.029	0.012	64.132	0.000	0.000	0.000	0.000	0.000	0.000
226	A	264	TYR	0	-0.104	-0.046	69.294	0.000	0.000	0.000	0.000	0.000	0.000
227	A	265	ASN	0	0.065	0.032	72.896	0.000	0.000	0.000	0.000	0.000	0.000
228	A	266	PRO	0	0.022	-0.013	74.567	0.001	0.001	0.000	0.000	0.000	0.000
229	A	267	LEU	0	0.050	0.026	77.669	0.000	0.000	0.000	0.000	0.000	0.000
230	A	268	VAL	0	-0.024	0.006	78.940	0.000	0.000	0.000	0.000	0.000	0.000
231	A	269	ARG	1	0.993	0.987	80.098	0.009	0.009	0.000	0.000	0.000	0.000
232	A	270	SER	0	0.006	0.001	79.170	0.000	0.000	0.000	0.000	0.000	0.000
233	A	271	ARG	1	0.980	0.968	80.861	0.009	0.009	0.000	0.000	0.000	0.000
234	A	272	ARG	1	0.923	0.972	76.279	0.008	0.008	0.000	0.000	0.000	0.000
235	A	273	ILE	0	-0.024	0.001	82.476	0.000	0.000	0.000	0.000	0.000	0.000
236	A	274	TYR	0	0.032	0.004	78.619	0.000	0.000	0.000	0.000	0.000	0.000
237	A	275	SER	0	0.035	-0.023	84.764	0.000	0.000	0.000	0.000	0.000	0.000
238	A	276	TYR	0	-0.050	-0.020	85.624	0.000	0.000	0.000	0.000	0.000	0.000
239	A	277	SER	0	0.000	-0.011	87.668	0.000	0.000	0.000	0.000	0.000	0.000
240	A	278	GLY	0	0.040	-0.005	90.161	0.000	0.000	0.000	0.000	0.000	0.000
241	A	279	PRO	0	-0.011	-0.024	92.850	0.000	0.000	0.000	0.000	0.000	0.000
242	A	280	ASN	0	-0.008	-0.007	95.386	0.000	0.000	0.000	0.000	0.000	0.000
243	A	281	ASN	0	0.012	0.013	95.588	0.000	0.000	0.000	0.000	0.000	0.000
244	A	282	GLN	0	0.035	0.084	94.267	0.000	0.000	0.000	0.000	0.000	0.000
245	A	283	THR	0	0.031	-0.015	90.612	0.000	0.000	0.000	0.000	0.000	0.000
246	A	284	SER	0	-0.054	0.002	91.548	0.000	0.000	0.000	0.000	0.000	0.000
247	A	285	ASN	0	0.030	0.037	89.149	0.000	0.000	0.000	0.000	0.000	0.000
248	A	286	ALA	0	0.034	0.014	87.856	0.000	0.000	0.000	0.000	0.000	0.000
249	A	287	PHE	0	-0.036	-0.022	85.242	0.000	0.000	0.000	0.000	0.000	0.000
250	A	288	GLN	0	0.029	0.026	78.971	0.000	0.000	0.000	0.000	0.000	0.000
251	A	289	ASN	0	-0.027	-0.021	83.380	0.000	0.000	0.000	0.000	0.000	0.000
252	A	290	ALA	0	0.007	-0.012	80.704	0.000	0.000	0.000	0.000	0.000	0.000
253	A	291	ALA	0	0.072	0.017	77.431	0.000	0.000	0.000	0.000	0.000	0.000
254	A	292	LEU	0	-0.023	0.034	77.300	0.000	0.000	0.000	0.000	0.000	0.000
255	A	293	ARG	1	0.853	0.922	75.234	0.011	0.011	0.000	0.000	0.000	0.000
256	A	294	THR	0	0.015	0.028	74.787	0.000	0.000	0.000	0.000	0.000	0.000
257	A	295	SER	0	-0.004	-0.004	69.148	0.000	0.000	0.000	0.000	0.000	0.000
258	A	296	ASN	0	-0.003	-0.011	69.005	0.000	0.000	0.000	0.000	0.000	0.000
259	A	297	TRP	0	-0.014	-0.001	65.137	0.000	0.000	0.000	0.000	0.000	0.000
260	A	298	MET	0	-0.019	0.008	65.644	0.000	0.000	0.000	0.000	0.000	0.000
261	A	299	SER	0	0.035	0.010	62.849	0.000	0.000	0.000	0.000	0.000	0.000
262	A	300	GLY	0	0.085	0.029	59.378	0.000	0.000	0.000	0.000	0.000	0.000
263	A	301	PRO	0	-0.002	0.002	58.116	0.000	0.000	0.000	0.000	0.000	0.000
264	A	302	GLY	0	0.065	0.024	58.558	-0.001	-0.001	0.000	0.000	0.000	0.000
265	A	303	ILE	0	-0.060	-0.035	58.940	0.000	0.000	0.000	0.000	0.000	0.000
266	A	304	ALA	0	-0.029	-0.018	59.718	0.000	0.000	0.000	0.000	0.000	0.000
267	A	305	ARG	1	0.979	1.000	61.902	0.001	0.001	0.000	0.000	0.000	0.000
268	A	306	GLY	0	0.007	0.009	60.753	0.000	0.000	0.000	0.000	0.000	0.000
269	A	307	THR	0	0.009	-0.007	59.411	-0.001	-0.001	0.000	0.000	0.000	0.000
270	A	308	HIS	1	0.892	0.951	53.457	0.002	0.002	0.000	0.000	0.000	0.000
271	A	309	ASN	0	0.013	0.020	55.037	0.000	0.000	0.000	0.000	0.000	0.000
272	A	310	ALA	0	0.041	0.013	55.716	0.000	0.000	0.000	0.000	0.000	0.000
273	A	311	THR	0	-0.006	-0.011	54.473	0.000	0.000	0.000	0.000	0.000	0.000
274	A	312	LEU	0	0.079	0.040	50.183	0.001	0.001	0.000	0.000	0.000	0.000
275	A	313	GLN	0	-0.036	-0.028	48.826	0.001	0.001	0.000	0.000	0.000	0.000
276	A	314	THR	0	-0.074	-0.027	48.186	0.001	0.001	0.000	0.000	0.000	0.000
277	A	315	GLN	0	-0.055	0.035	49.991	0.001	0.001	0.000	0.000	0.000	0.000
278	A	316	SER	0	0.026	0.029	50.511	-0.001	-0.001	0.000	0.000	0.000	0.000
279	A	317	ALA	0	0.035	-0.011	50.972	0.000	0.000	0.000	0.000	0.000	0.000
280	A	318	GLY	0	-0.090	-0.086	52.089	-0.001	-0.001	0.000	0.000	0.000	0.000
281	A	319	ALA	0	-0.009	-0.002	52.887	0.000	0.000	0.000	0.000	0.000	0.000
282	A	320	LEU	0	-0.035	-0.018	54.562	0.000	0.000	0.000	0.000	0.000	0.000
283	A	321	VAL	0	0.008	-0.012	53.657	0.000	0.000	0.000	0.000	0.000	0.000
284	A	322	THR	0	-0.018	-0.013	52.386	0.001	0.001	0.000	0.000	0.000	0.000
285	A	323	MET	0	0.075	0.052	53.183	0.000	0.000	0.000	0.000	0.000	0.000
286	A	324	VAL	0	-0.034	-0.012	51.292	-0.001	-0.001	0.000	0.000	0.000	0.000
287	A	325	THR	0	0.061	0.000	53.240	0.001	0.001	0.000	0.000	0.000	0.000
288	A	326	ASN	0	-0.097	-0.009	53.177	0.000	0.000	0.000	0.000	0.000	0.000
289	A	327	GLY	0	0.003	-0.003	56.119	0.001	0.001	0.000	0.000	0.000	0.000
290	A	328	ALA	0	-0.033	-0.050	55.401	0.000	0.000	0.000	0.000	0.000	0.000
291	A	329	ASP	-1	-0.860	-0.887	56.709	0.015	0.015	0.000	0.000	0.000	0.000
292	A	330	VAL	0	-0.033	-0.018	55.280	-0.001	-0.001	0.000	0.000	0.000	0.000
293	A	331	SER	0	-0.026	-0.056	57.762	-0.001	-0.001	0.000	0.000	0.000	0.000
294	A	332	GLY	0	-0.062	-0.033	60.216	0.000	0.000	0.000	0.000	0.000	0.000
295	A	333	VAL	0	0.041	0.030	56.694	0.000	0.000	0.000	0.000	0.000	0.000
296	A	334	GLY	0	0.020	0.017	59.285	-0.001	-0.001	0.000	0.000	0.000	0.000
297	A	335	ALA	0	0.133	0.050	56.833	0.000	0.000	0.000	0.000	0.000	0.000
298	A	336	VAL	0	-0.113	-0.059	54.380	0.000	0.000	0.000	0.000	0.000	0.000
299	A	337	ARG	0	-0.066	-0.018	53.056	0.000	0.000	0.000	0.000	0.000	0.000
300	A	338	VAL	0	0.007	0.021	52.966	0.001	0.001	0.000	0.000	0.000	0.000
301	A	339	GLY	0	-0.053	-0.032	51.701	0.000	0.000	0.000	0.000	0.000	0.000
302	A	340	TYR	0	0.260	0.108	46.281	0.001	0.001	0.000	0.000	0.000	0.000
303	A	341	SER	0	0.011	0.038	49.990	-0.001	-0.001	0.000	0.000	0.000	0.000
304	A	342	THR	0	-0.039	-0.009	49.037	0.000	0.000	0.000	0.000	0.000	0.000
305	A	343	ASP	-1	-0.894	-0.939	49.725	-0.004	-0.004	0.000	0.000	0.000	0.000
306	A	344	PRO	0	0.037	0.036	49.382	0.000	0.000	0.000	0.000	0.000	0.000
307	A	345	ILE	0	0.024	-0.017	52.733	0.000	0.000	0.000	0.000	0.000	0.000
308	A	346	TYR	0	-0.047	-0.028	53.740	0.000	0.000	0.000	0.000	0.000	0.000
309	A	347	GLY	0	0.052	0.037	54.910	0.000	0.000	0.000	0.000	0.000	0.000
310	A	348	GLY	0	-0.063	-0.010	55.958	-0.001	-0.001	0.000	0.000	0.000	0.000
311	A	349	GLN	0	-0.084	-0.044	58.428	0.000	0.000	0.000	0.000	0.000	0.000
312	A	350	GLN	0	0.011	0.005	59.540	0.000	0.000	0.000	0.000	0.000	0.000
313	A	351	PRO	0	-0.030	-0.013	58.289	0.001	0.001	0.000	0.000	0.000	0.000
314	A	352	ASP	-1	-0.945	-1.005	60.981	-0.004	-0.004	0.000	0.000	0.000	0.000
315	A	353	SER	0	0.006	0.026	62.042	0.000	0.000	0.000	0.000	0.000	0.000
316	A	354	ASP	-1	-0.829	-0.920	57.588	-0.008	-0.008	0.000	0.000	0.000	0.000
317	A	355	LEU	0	-0.006	-0.006	56.191	0.001	0.001	0.000	0.000	0.000	0.000
318	A	356	LEU	0	-0.036	-0.014	56.073	0.000	0.000	0.000	0.000	0.000	0.000
319	A	357	ARG	1	0.747	0.853	54.126	0.010	0.010	0.000	0.000	0.000	0.000
320	A	358	LEU	0	0.066	0.055	46.740	0.001	0.001	0.000	0.000	0.000	0.000
321	A	359	ARG	1	0.821	0.911	49.515	0.007	0.007	0.000	0.000	0.000	0.000
322	A	360	TYR	0	0.012	0.016	43.589	0.001	0.001	0.000	0.000	0.000	0.000
323	A	361	SER	0	0.028	0.003	43.625	-0.001	-0.001	0.000	0.000	0.000	0.000
324	A	362	ALA	0	0.031	0.033	38.649	0.000	0.000	0.000	0.000	0.000	0.000
325	A	363	SER	0	-0.122	-0.009	38.761	0.002	0.002	0.000	0.000	0.000	0.000
326	A	364	ALA	0	0.081	-0.012	37.800	-0.002	-0.002	0.000	0.000	0.000	0.000
327	A	365	ALA	0	-0.026	-0.012	37.015	0.002	0.002	0.000	0.000	0.000	0.000
328	A	366	GLU	-1	-0.961	-0.984	39.099	0.011	0.011	0.000	0.000	0.000	0.000
329	A	367	GLY	0	0.013	-0.011	41.320	0.001	0.001	0.000	0.000	0.000	0.000
330	A	368	GLN	0	-0.117	-0.057	43.387	-0.003	-0.003	0.000	0.000	0.000	0.000
331	A	369	GLN	0	0.039	0.029	41.245	-0.002	-0.002	0.000	0.000	0.000	0.000
332	A	370	ASN	0	-0.021	0.061	44.372	0.001	0.001	0.000	0.000	0.000	0.000
333	A	371	PRO	0	-0.050	-0.007	46.241	-0.001	-0.001	0.000	0.000	0.000	0.000
334	A	372	ILE	0	-0.048	-0.021	45.600	-0.001	-0.001	0.000	0.000	0.000	0.000
335	A	373	LEU	0	-0.033	-0.045	48.269	0.001	0.001	0.000	0.000	0.000	0.000
336	A	374	GLU	-1	-0.672	-0.775	44.542	-0.022	-0.022	0.000	0.000	0.000	0.000
337	A	375	ASN	0	-0.008	-0.014	49.206	0.001	0.001	0.000	0.000	0.000	0.000
338	A	376	ALA	0	-0.012	0.018	52.479	0.001	0.001	0.000	0.000	0.000	0.000
339	A	377	ALA	0	0.002	0.029	53.567	0.001	0.001	0.000	0.000	0.000	0.000
340	A	378	ARG	1	0.830	0.905	55.021	0.013	0.013	0.000	0.000	0.000	0.000
341	A	379	HIS	0	-0.012	0.000	56.296	0.001	0.001	0.000	0.000	0.000	0.000
342	A	380	THR	0	0.026	0.020	55.953	0.000	0.000	0.000	0.000	0.000	0.000
343	A	381	PHE	0	-0.047	-0.030	58.488	0.001	0.001	0.000	0.000	0.000	0.000
344	A	382	THR	0	-0.021	-0.025	57.708	0.001	0.001	0.000	0.000	0.000	0.000
345	A	383	ARG	1	0.871	0.949	53.438	0.014	0.014	0.000	0.000	0.000	0.000
346	A	384	GLU	-1	-0.751	-0.851	58.407	-0.010	-0.010	0.000	0.000	0.000	0.000
347	A	385	ALA	0	-0.039	-0.002	60.906	0.000	0.000	0.000	0.000	0.000	0.000
348	A	386	ARG	1	0.907	0.940	63.701	0.007	0.007	0.000	0.000	0.000	0.000
349	A	387	THR	0	0.010	0.010	66.722	0.000	0.000	0.000	0.000	0.000	0.000
350	A	388	LYS	1	0.889	0.951	68.744	0.006	0.006	0.000	0.000	0.000	0.000
351	A	389	LEU	0	0.008	0.013	72.302	0.000	0.000	0.000	0.000	0.000	0.000
352	A	390	ILE	0	0.054	0.004	74.843	0.000	0.000	0.000	0.000	0.000	0.000
353	A	391	THR	0	-0.077	-0.033	78.224	0.000	0.000	0.000	0.000	0.000	0.000
354	A	392	GLY	0	0.022	0.014	80.592	0.000	0.000	0.000	0.000	0.000	0.000
355	A	393	SER	0	0.003	-0.009	83.393	0.000	0.000	0.000	0.000	0.000	0.000
356	A	394	ASN	0	-0.015	0.002	84.468	0.000	0.000	0.000	0.000	0.000	0.000
357	A	395	GLY	0	0.008	-0.008	82.128	0.000	0.000	0.000	0.000	0.000	0.000
358	A	396	ALA	0	-0.076	-0.030	80.370	0.000	0.000	0.000	0.000	0.000	0.000
359	A	397	ASP	-1	-0.872	-0.925	75.640	-0.005	-0.005	0.000	0.000	0.000	0.000
360	A	398	GLY	0	0.048	0.024	75.447	0.000	0.000	0.000	0.000	0.000	0.000
361	A	399	ASN	0	-0.029	-0.020	70.243	-0.001	-0.001	0.000	0.000	0.000	0.000
362	A	400	TYR	0	0.040	0.021	67.682	0.001	0.001	0.000	0.000	0.000	0.000
363	A	401	LYS	1	0.850	0.925	65.857	0.003	0.003	0.000	0.000	0.000	0.000
364	A	402	GLU	-1	-0.902	-0.957	63.792	-0.001	-0.001	0.000	0.000	0.000	0.000
365	A	403	TRP	0	-0.093	-0.023	62.951	0.000	0.000	0.000	0.000	0.000	0.000
366	A	404	TRP	0	0.069	0.023	60.468	-0.001	-0.001	0.000	0.000	0.000	0.000
367	A	405	MET	0	0.000	0.002	56.590	0.000	0.000	0.000	0.000	0.000	0.000
368	A	406	LEU	0	0.002	-0.002	61.926	0.001	0.001	0.000	0.000	0.000	0.000
369	A	407	PRO	0	-0.013	-0.003	63.417	-0.001	-0.001	0.000	0.000	0.000	0.000
370	A	408	ASN	0	-0.017	-0.020	63.921	0.000	0.000	0.000	0.000	0.000	0.000
371	A	409	GLN	0	0.037	0.024	61.307	0.000	0.000	0.000	0.000	0.000	0.000
372	A	410	MET	0	-0.022	-0.019	59.946	0.000	0.000	0.000	0.000	0.000	0.000
373	A	411	TRP	0	-0.060	-0.037	54.859	0.001	0.001	0.000	0.000	0.000	0.000
374	A	412	ASP	-1	-0.786	-0.858	54.103	-0.019	-0.019	0.000	0.000	0.000	0.000
375	A	413	SER	0	0.082	0.047	49.040	0.001	0.001	0.000	0.000	0.000	0.000
376	A	414	ALA	0	0.015	-0.024	49.672	0.000	0.000	0.000	0.000	0.000	0.000
377	A	415	PRO	0	-0.088	-0.043	49.223	-0.001	-0.001	0.000	0.000	0.000	0.000
378	A	416	ILE	0	0.061	0.036	42.443	0.000	0.000	0.000	0.000	0.000	0.000
379	A	417	SER	0	-0.060	-0.050	43.884	-0.001	-0.001	0.000	0.000	0.000	0.000
380	A	418	ARG	1	0.831	0.939	35.785	0.043	0.043	0.000	0.000	0.000	0.000
381	A	419	TYR	0	-0.028	-0.093	38.618	-0.002	-0.002	0.000	0.000	0.000	0.000
382	A	420	ASN	0	-0.019	-0.004	40.518	0.002	0.002	0.000	0.000	0.000	0.000
383	A	421	PRO	0	-0.012	0.005	38.150	-0.003	-0.003	0.000	0.000	0.000	0.000
384	A	422	ILE	0	0.013	-0.011	35.302	0.000	0.000	0.000	0.000	0.000	0.000
385	A	423	TRP	0	-0.040	-0.031	31.268	-0.002	-0.002	0.000	0.000	0.000	0.000
386	A	424	VAL	0	0.064	0.034	38.242	0.002	0.002	0.000	0.000	0.000	0.000
387	A	425	LYS	1	0.887	0.967	36.319	0.002	0.002	0.000	0.000	0.000	0.000
388	A	426	VAL	0	-0.015	0.005	39.071	0.002	0.002	0.000	0.000	0.000	0.000
389	A	427	PRO	0	0.018	0.001	41.307	0.001	0.001	0.000	0.000	0.000	0.000
390	A	428	ARG	1	0.942	0.953	36.014	-0.004	-0.004	0.000	0.000	0.000	0.000
391	A	429	VAL	0	0.036	0.030	43.281	0.002	0.002	0.000	0.000	0.000	0.000
392	A	430	ASN	0	-0.032	-0.026	47.072	-0.002	-0.002	0.000	0.000	0.000	0.000
393	A	431	ARG	1	0.953	0.954	49.526	0.000	0.000	0.000	0.000	0.000	0.000
394	A	432	LYS	1	0.950	0.990	45.328	0.006	0.006	0.000	0.000	0.000	0.000
395	A	433	THR	0	0.022	0.017	51.318	0.000	0.000	0.000	0.000	0.000	0.000
396	A	434	LEU	0	-0.025	-0.031	51.889	0.000	0.000	0.000	0.000	0.000	0.000
397	A	435	LEU	0	-0.032	-0.024	46.180	-0.001	-0.001	0.000	0.000	0.000	0.000
398	A	436	ASP	-1	-0.837	-0.895	48.760	-0.014	-0.014	0.000	0.000	0.000	0.000
399	A	437	THR	0	-0.032	-0.019	44.736	0.002	0.002	0.000	0.000	0.000	0.000
400	A	438	GLN	0	0.000	-0.022	48.029	-0.001	-0.001	0.000	0.000	0.000	0.000
401	A	439	ASP	-1	-0.816	-0.913	43.572	-0.013	-0.013	0.000	0.000	0.000	0.000
402	A	440	GLY	0	0.018	0.024	46.000	-0.001	-0.001	0.000	0.000	0.000	0.000
403	A	441	SER	0	-0.003	0.006	41.188	-0.002	-0.002	0.000	0.000	0.000	0.000
404	A	442	ILE	0	0.010	-0.006	39.743	0.001	0.001	0.000	0.000	0.000	0.000
405	A	443	PRO	0	-0.003	0.021	40.410	0.001	0.001	0.000	0.000	0.000	0.000
406	A	444	MET	0	0.000	-0.014	36.953	-0.002	-0.002	0.000	0.000	0.000	0.000
407	A	445	SER	0	-0.045	-0.031	39.186	0.002	0.002	0.000	0.000	0.000	0.000
408	A	446	HIS	0	-0.013	-0.006	34.754	0.002	0.002	0.000	0.000	0.000	0.000
409	A	447	PRO	0	-0.008	0.008	34.376	-0.003	-0.003	0.000	0.000	0.000	0.000
410	A	448	PRO	0	0.066	0.035	29.939	0.002	0.002	0.000	0.000	0.000	0.000
411	A	449	GLY	0	-0.004	0.006	28.650	0.005	0.005	0.000	0.000	0.000	0.000
412	A	450	THR	0	0.006	-0.006	27.308	-0.007	-0.007	0.000	0.000	0.000	0.000
413	A	451	ILE	0	0.012	0.012	21.290	0.005	0.005	0.000	0.000	0.000	0.000
414	A	452	PHE	0	0.025	-0.001	23.674	-0.001	-0.001	0.000	0.000	0.000	0.000
415	A	453	ILE	0	0.011	-0.012	18.854	-0.001	-0.001	0.000	0.000	0.000	0.000
416	A	454	LYS	1	0.931	0.990	19.694	-0.124	-0.124	0.000	0.000	0.000	0.000
417	A	455	LEU	0	-0.028	0.025	17.636	0.014	0.014	0.000	0.000	0.000	0.000
418	A	456	ALA	0	0.041	0.028	16.451	-0.010	-0.010	0.000	0.000	0.000	0.000
419	A	457	ARG	1	0.870	0.940	18.261	-0.144	-0.144	0.000	0.000	0.000	0.000
420	A	458	ILE	0	-0.013	-0.010	16.476	0.003	0.003	0.000	0.000	0.000	0.000
421	A	459	PRO	0	0.002	0.015	19.924	-0.017	-0.017	0.000	0.000	0.000	0.000
422	A	460	VAL	0	0.042	0.001	22.077	0.029	0.029	0.000	0.000	0.000	0.000
423	A	461	PRO	0	-0.057	-0.004	23.892	-0.017	-0.017	0.000	0.000	0.000	0.000
424	A	462	GLY	0	0.023	0.002	26.860	-0.002	-0.002	0.000	0.000	0.000	0.000
425	A	463	ASN	0	-0.041	-0.028	29.575	-0.006	-0.006	0.000	0.000	0.000	0.000
426	A	464	GLY	0	0.076	0.032	30.663	-0.008	-0.008	0.000	0.000	0.000	0.000
427	A	465	ASP	-1	-0.957	-0.985	30.361	0.111	0.111	0.000	0.000	0.000	0.000
428	A	466	SER	0	-0.033	0.000	28.288	0.002	0.002	0.000	0.000	0.000	0.000
429	A	467	PHE	0	-0.025	-0.029	23.477	0.007	0.007	0.000	0.000	0.000	0.000
430	A	468	LEU	0	0.018	0.013	18.247	-0.012	-0.012	0.000	0.000	0.000	0.000
431	A	469	ASN	0	-0.001	0.003	21.950	-0.009	-0.009	0.000	0.000	0.000	0.000
432	A	470	ILE	0	0.001	-0.001	16.873	0.015	0.015	0.000	0.000	0.000	0.000
433	A	471	TYR	0	0.045	-0.006	18.432	-0.026	-0.026	0.000	0.000	0.000	0.000
434	A	472	VAL	0	-0.011	-0.014	15.015	0.028	0.028	0.000	0.000	0.000	0.000
435	A	473	THR	0	-0.008	0.003	16.088	-0.027	-0.027	0.000	0.000	0.000	0.000
436	A	474	GLY	0	0.026	0.003	15.288	-0.001	-0.001	0.000	0.000	0.000	0.000
437	A	475	GLN	0	-0.068	-0.023	15.971	-0.002	-0.002	0.000	0.000	0.000	0.000
438	A	476	VAL	0	0.042	0.028	17.388	-0.010	-0.010	0.000	0.000	0.000	0.000
439	A	477	SER	0	-0.007	0.005	20.065	-0.007	-0.007	0.000	0.000	0.000	0.000
440	A	478	CYS	0	-0.042	-0.014	21.783	0.005	0.005	0.000	0.000	0.000	0.000
441	A	479	GLU	-1	-0.938	-0.960	24.896	-0.127	-0.127	0.000	0.000	0.000	0.000
442	A	480	VAL	0	-0.009	-0.007	26.739	0.005	0.005	0.000	0.000	0.000	0.000
443	A	481	VAL	0	-0.021	-0.011	30.170	-0.001	-0.001	0.000	0.000	0.000	0.000
444	A	482	TRP	0	0.027	-0.018	32.569	0.009	0.009	0.000	0.000	0.000	0.000
445	A	483	GLU	-1	-0.895	-0.942	36.133	-0.046	-0.046	0.000	0.000	0.000	0.000
446	A	484	VAL	0	-0.019	-0.025	39.066	0.003	0.003	0.000	0.000	0.000	0.000
447	A	485	GLU	-1	-0.830	-0.920	41.738	-0.035	-0.035	0.000	0.000	0.000	0.000
448	A	486	LYS	1	0.894	0.966	45.254	0.047	0.047	0.000	0.000	0.000	0.000
449	A	487	ARG	1	0.898	0.943	47.753	0.030	0.030	0.000	0.000	0.000	0.000
450	A	488	GLY	0	0.015	0.023	51.505	0.000	0.000	0.000	0.000	0.000	0.000
451	A	489	THR	0	-0.005	0.005	54.668	0.001	0.001	0.000	0.000	0.000	0.000
452	A	490	LYS	1	0.922	0.943	58.100	0.025	0.025	0.000	0.000	0.000	0.000
453	A	491	ASN	0	-0.014	-0.008	59.924	0.002	0.002	0.000	0.000	0.000	0.000
454	A	492	TRP	0	0.007	0.012	61.496	-0.001	-0.001	0.000	0.000	0.000	0.000
455	A	493	ARG	1	0.917	0.954	63.031	0.019	0.019	0.000	0.000	0.000	0.000
456	A	494	PRO	0	0.009	0.001	59.264	0.000	0.000	0.000	0.000	0.000	0.000
457	A	495	GLU	-1	-0.810	-0.913	55.535	-0.026	-0.026	0.000	0.000	0.000	0.000
458	A	496	TYR	0	-0.034	-0.005	55.396	0.000	0.000	0.000	0.000	0.000	0.000
459	A	497	MET	0	0.002	-0.008	51.159	-0.001	-0.001	0.000	0.000	0.000	0.000
460	A	498	HIS	0	0.011	0.024	48.191	0.001	0.001	0.000	0.000	0.000	0.000
461	A	499	SER	0	-0.001	0.000	49.496	-0.001	-0.001	0.000	0.000	0.000	0.000
462	A	500	ALA	0	0.038	-0.025	47.543	-0.001	-0.001	0.000	0.000	0.000	0.000
463	A	501	THR	0	-0.022	0.000	49.393	0.000	0.000	0.000	0.000	0.000	0.000
464	A	502	ASN	0	-0.046	-0.042	52.451	0.002	0.002	0.000	0.000	0.000	0.000
465	A	503	MET	0	-0.027	0.028	45.918	0.001	0.001	0.000	0.000	0.000	0.000
466	A	504	SER	0	-0.047	-0.022	48.066	0.000	0.000	0.000	0.000	0.000	0.000
467	A	505	VAL	0	0.004	-0.008	48.824	-0.001	-0.001	0.000	0.000	0.000	0.000
468	A	506	ASP	-1	-0.903	-0.948	45.974	-0.021	-0.021	0.000	0.000	0.000	0.000
469	A	507	ALA	0	-0.047	-0.002	44.496	-0.002	-0.002	0.000	0.000	0.000	0.000
470	A	508	TYR	0	-0.075	-0.051	39.611	-0.003	-0.003	0.000	0.000	0.000	0.000
471	A	509	THR	0	-0.040	-0.020	40.401	-0.003	-0.003	0.000	0.000	0.000	0.000
472	A	510	ILE	0	-0.012	0.001	35.921	0.001	0.001	0.000	0.000	0.000	0.000
473	A	511	ASN	0	0.063	0.026	39.338	0.000	0.000	0.000	0.000	0.000	0.000
474	A	512	ASN	0	0.007	-0.019	39.863	-0.001	-0.001	0.000	0.000	0.000	0.000
475	A	513	ALA	0	-0.007	0.019	38.349	0.000	0.000	0.000	0.000	0.000	0.000
476	A	514	GLY	0	0.041	0.047	34.919	-0.002	-0.002	0.000	0.000	0.000	0.000
477	A	515	VAL	0	-0.122	-0.077	34.874	0.000	0.000	0.000	0.000	0.000	0.000
478	A	516	TYR	0	-0.013	-0.059	35.720	-0.002	-0.002	0.000	0.000	0.000	0.000
479	A	517	ALA	0	-0.022	0.004	37.666	0.003	0.003	0.000	0.000	0.000	0.000
480	A	518	GLY	0	0.053	0.033	40.117	-0.003	-0.003	0.000	0.000	0.000	0.000
481	A	519	ALA	0	-0.004	0.006	40.668	0.000	0.000	0.000	0.000	0.000	0.000
482	A	520	VAL	0	0.004	-0.062	43.954	0.002	0.002	0.000	0.000	0.000	0.000
483	A	521	GLN	0	0.063	-0.001	46.797	0.002	0.002	0.000	0.000	0.000	0.000
484	A	522	ASN	0	0.052	-0.010	48.598	-0.001	-0.001	0.000	0.000	0.000	0.000
485	A	523	ALA	0	-0.019	0.026	50.054	-0.001	-0.001	0.000	0.000	0.000	0.000
486	A	524	ASP	-1	-0.674	-0.862	45.527	-0.026	-0.026	0.000	0.000	0.000	0.000
487	A	525	VAL	0	-0.034	0.006	44.290	-0.002	-0.002	0.000	0.000	0.000	0.000
488	A	526	MET	0	0.004	0.008	43.124	-0.002	-0.002	0.000	0.000	0.000	0.000
489	A	527	GLN	0	-0.023	-0.036	46.842	0.003	0.003	0.000	0.000	0.000	0.000
490	A	528	THR	0	0.067	0.030	45.791	-0.001	-0.001	0.000	0.000	0.000	0.000
491	A	529	ARG	1	0.817	0.900	48.620	0.023	0.023	0.000	0.000	0.000	0.000
492	A	530	PHE	0	0.065	0.035	50.985	0.001	0.001	0.000	0.000	0.000	0.000
493	A	531	ASN	0	0.012	-0.010	49.915	0.000	0.000	0.000	0.000	0.000	0.000
494	A	532	HIS	1	0.923	0.993	49.397	0.032	0.032	0.000	0.000	0.000	0.000
495	A	533	HIS	0	0.017	0.029	54.387	0.000	0.000	0.000	0.000	0.000	0.000
496	A	534	LYS	1	0.833	0.911	54.754	0.020	0.020	0.000	0.000	0.000	0.000
497	A	535	VAL	0	-0.024	-0.024	58.276	0.001	0.001	0.000	0.000	0.000	0.000
498	A	536	LEU	0	-0.020	-0.007	59.897	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)