FMO DATABASE

FMODB ID: 37QYL

Calculation Name: 3ZIN-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3ZIN

Chain ID: A

ChEMBL ID:

UniProt ID: Q9JIK5

Base Structure: X-ray

Registration Date: 2023-09-26

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	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	426
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-6672563.188106
FMO2-HF: Nuclear repulsion	6512123.246363
FMO2-HF: Total energy	-160439.941742
FMO2-MP2: Total energy	-160912.660758

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:72:GLY)

Summations of interaction energy for fragment #1(A:72: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.
-4.695	-2.072	0.032	-1.337	-1.32	0.003

Interaction energy analysis for fragmet #1(A:72:GLY)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.024 / q_NPA : 0.007

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	74	VAL	0	-0.003	-0.013	3.018	-0.852	1.340	0.035	-1.126	-1.101	0.003
4	A	75	ASN	0	-0.029	-0.020	4.825	-1.086	-1.038	-0.001	-0.008	-0.039	0.000
5	A	76	TRP	0	0.044	0.028	4.187	0.355	0.692	-0.001	-0.199	-0.138	0.000
6	A	77	SER	0	0.060	0.029	8.762	0.217	0.217	0.000	0.000	0.000	0.000
7	A	78	VAL	0	0.030	-0.013	12.298	-0.033	-0.033	0.000	0.000	0.000	0.000
8	A	79	GLU	-1	-0.951	-0.966	14.910	-0.308	-0.308	0.000	0.000	0.000	0.000
9	A	80	ASP	-1	-0.861	-0.931	10.127	-0.749	-0.749	0.000	0.000	0.000	0.000
10	A	81	ILE	0	-0.052	-0.021	10.743	-0.016	-0.016	0.000	0.000	0.000	0.000
11	A	82	VAL	0	-0.001	-0.001	12.377	0.038	0.038	0.000	0.000	0.000	0.000
12	A	83	LYS	1	0.947	0.969	13.825	0.345	0.345	0.000	0.000	0.000	0.000
13	A	84	GLY	0	0.011	0.006	12.041	0.022	0.022	0.000	0.000	0.000	0.000
14	A	85	ILE	0	0.002	0.001	12.997	0.054	0.054	0.000	0.000	0.000	0.000
15	A	86	ASN	0	-0.011	-0.016	15.460	0.053	0.053	0.000	0.000	0.000	0.000
16	A	87	SER	0	-0.048	-0.008	14.987	0.023	0.023	0.000	0.000	0.000	0.000
17	A	88	ASN	0	-0.005	-0.013	17.351	0.023	0.023	0.000	0.000	0.000	0.000
18	A	89	ASN	0	0.006	-0.005	14.459	0.024	0.024	0.000	0.000	0.000	0.000
19	A	90	LEU	0	0.089	0.042	14.953	-0.030	-0.030	0.000	0.000	0.000	0.000
20	A	91	GLU	-1	-0.858	-0.933	11.370	-0.026	-0.026	0.000	0.000	0.000	0.000
21	A	92	SER	0	-0.059	-0.028	10.538	-0.072	-0.072	0.000	0.000	0.000	0.000
22	A	93	GLN	0	-0.044	-0.015	10.938	-0.057	-0.057	0.000	0.000	0.000	0.000
23	A	94	LEU	0	0.021	0.028	10.120	0.001	0.001	0.000	0.000	0.000	0.000
24	A	95	GLN	0	-0.032	-0.018	5.976	-0.249	-0.249	0.000	0.000	0.000	0.000
25	A	96	ALA	0	0.017	0.012	7.731	-0.093	-0.093	0.000	0.000	0.000	0.000
26	A	97	THR	0	-0.017	-0.029	9.975	0.058	0.058	0.000	0.000	0.000	0.000
27	A	98	GLN	0	-0.034	0.003	6.144	0.356	0.356	0.000	0.000	0.000	0.000
28	A	99	ALA	0	-0.012	-0.002	7.025	0.203	0.203	0.000	0.000	0.000	0.000
29	A	100	ALA	0	-0.015	-0.006	8.291	0.115	0.115	0.000	0.000	0.000	0.000
30	A	101	ARG	1	0.834	0.904	10.218	-0.603	-0.603	0.000	0.000	0.000	0.000
31	A	102	LYS	1	0.853	0.922	5.257	-3.443	-3.397	-0.001	-0.004	-0.042	0.000
32	A	103	LEU	0	-0.023	-0.014	10.693	0.011	0.011	0.000	0.000	0.000	0.000
33	A	104	LEU	0	-0.076	-0.041	12.288	-0.007	-0.007	0.000	0.000	0.000	0.000
34	A	105	SER	0	0.003	0.000	13.195	-0.004	-0.004	0.000	0.000	0.000	0.000
35	A	106	ARG	1	0.809	0.924	13.167	-0.013	-0.013	0.000	0.000	0.000	0.000
36	A	107	GLU	-1	-0.884	-0.943	14.834	0.192	0.192	0.000	0.000	0.000	0.000
37	A	108	LYS	1	0.937	0.968	17.573	-0.106	-0.106	0.000	0.000	0.000	0.000
38	A	109	GLN	0	-0.001	-0.011	18.012	0.001	0.001	0.000	0.000	0.000	0.000
39	A	110	PRO	0	0.091	0.071	17.029	-0.024	-0.024	0.000	0.000	0.000	0.000
40	A	111	PRO	0	-0.024	-0.001	15.663	-0.015	-0.015	0.000	0.000	0.000	0.000
41	A	112	ILE	0	0.063	0.011	18.664	-0.022	-0.022	0.000	0.000	0.000	0.000
42	A	113	ASP	-1	-0.804	-0.893	20.755	-0.021	-0.021	0.000	0.000	0.000	0.000
43	A	114	ASN	0	-0.109	-0.062	19.189	0.008	0.008	0.000	0.000	0.000	0.000
44	A	115	ILE	0	0.038	0.023	15.123	-0.024	-0.024	0.000	0.000	0.000	0.000
45	A	116	ILE	0	0.022	0.012	19.260	-0.008	-0.008	0.000	0.000	0.000	0.000
46	A	117	ARG	1	0.933	0.958	22.868	0.055	0.055	0.000	0.000	0.000	0.000
47	A	118	ALA	0	-0.054	-0.009	19.523	-0.006	-0.006	0.000	0.000	0.000	0.000
48	A	119	GLY	0	0.007	0.005	21.427	-0.011	-0.011	0.000	0.000	0.000	0.000
49	A	120	LEU	0	-0.018	-0.023	16.248	-0.002	-0.002	0.000	0.000	0.000	0.000
50	A	121	ILE	0	0.030	0.037	20.244	0.006	0.006	0.000	0.000	0.000	0.000
51	A	122	PRO	0	0.039	0.005	22.440	0.007	0.007	0.000	0.000	0.000	0.000
52	A	123	LYS	1	0.917	0.978	19.389	0.110	0.110	0.000	0.000	0.000	0.000
53	A	124	PHE	0	0.035	0.012	15.312	0.006	0.006	0.000	0.000	0.000	0.000
54	A	125	VAL	0	0.054	0.025	19.701	0.014	0.014	0.000	0.000	0.000	0.000
55	A	126	SER	0	-0.086	-0.042	21.704	0.003	0.003	0.000	0.000	0.000	0.000
56	A	127	PHE	0	-0.019	-0.033	16.021	0.000	0.000	0.000	0.000	0.000	0.000
57	A	128	LEU	0	0.031	0.029	20.141	0.013	0.013	0.000	0.000	0.000	0.000
58	A	129	GLY	0	0.031	0.022	22.104	0.009	0.009	0.000	0.000	0.000	0.000
59	A	130	LYS	1	0.903	0.966	19.210	0.031	0.031	0.000	0.000	0.000	0.000
60	A	131	THR	0	0.018	-0.001	21.197	0.010	0.010	0.000	0.000	0.000	0.000
61	A	132	ASP	-1	-0.940	-0.954	22.463	0.014	0.014	0.000	0.000	0.000	0.000
62	A	133	CYS	0	-0.055	-0.021	15.969	0.010	0.010	0.000	0.000	0.000	0.000
63	A	134	SER	0	0.080	0.043	18.141	0.007	0.007	0.000	0.000	0.000	0.000
64	A	135	PRO	0	0.008	-0.008	13.080	0.014	0.014	0.000	0.000	0.000	0.000
65	A	136	ILE	0	0.032	0.008	13.992	0.019	0.019	0.000	0.000	0.000	0.000
66	A	137	GLN	0	-0.036	0.000	15.309	0.006	0.006	0.000	0.000	0.000	0.000
67	A	138	PHE	0	0.013	0.007	14.287	0.002	0.002	0.000	0.000	0.000	0.000
68	A	139	GLU	-1	-0.705	-0.834	11.030	0.515	0.515	0.000	0.000	0.000	0.000
69	A	140	SER	0	-0.040	-0.032	14.334	-0.011	-0.011	0.000	0.000	0.000	0.000
70	A	141	ALA	0	0.043	0.022	17.065	-0.008	-0.008	0.000	0.000	0.000	0.000
71	A	142	TRP	0	0.018	0.006	13.990	0.038	0.038	0.000	0.000	0.000	0.000
72	A	143	ALA	0	-0.038	-0.022	15.315	-0.003	-0.003	0.000	0.000	0.000	0.000
73	A	144	LEU	0	0.013	-0.007	17.087	-0.013	-0.013	0.000	0.000	0.000	0.000
74	A	145	THR	0	0.004	0.007	20.530	-0.009	-0.009	0.000	0.000	0.000	0.000
75	A	146	ASN	0	-0.011	-0.012	16.406	-0.004	-0.004	0.000	0.000	0.000	0.000
76	A	147	ILE	0	-0.052	-0.008	19.401	-0.013	-0.013	0.000	0.000	0.000	0.000
77	A	148	ALA	0	0.007	-0.010	22.326	-0.006	-0.006	0.000	0.000	0.000	0.000
78	A	149	SER	0	-0.059	-0.018	23.129	0.000	0.000	0.000	0.000	0.000	0.000
79	A	150	GLY	0	0.002	0.018	25.430	0.002	0.002	0.000	0.000	0.000	0.000
80	A	151	THR	0	-0.025	-0.021	26.206	-0.001	-0.001	0.000	0.000	0.000	0.000
81	A	152	SER	0	0.078	-0.002	29.380	0.000	0.000	0.000	0.000	0.000	0.000
82	A	153	GLU	-1	-1.020	-1.001	30.271	-0.008	-0.008	0.000	0.000	0.000	0.000
83	A	154	GLN	0	-0.031	-0.032	25.117	0.005	0.005	0.000	0.000	0.000	0.000
84	A	155	THR	0	0.023	0.003	26.900	-0.002	-0.002	0.000	0.000	0.000	0.000
85	A	156	LYS	1	0.863	0.907	28.722	0.001	0.001	0.000	0.000	0.000	0.000
86	A	157	ALA	0	-0.014	0.013	26.560	-0.003	-0.003	0.000	0.000	0.000	0.000
87	A	158	VAL	0	-0.025	-0.017	24.153	-0.005	-0.005	0.000	0.000	0.000	0.000
88	A	159	VAL	0	-0.025	-0.012	26.740	-0.001	-0.001	0.000	0.000	0.000	0.000
89	A	160	ASP	-1	-0.835	-0.913	30.258	-0.003	-0.003	0.000	0.000	0.000	0.000
90	A	161	GLY	0	-0.065	-0.020	27.052	-0.005	-0.005	0.000	0.000	0.000	0.000
91	A	162	GLY	0	0.001	-0.007	27.672	-0.002	-0.002	0.000	0.000	0.000	0.000
92	A	163	ALA	0	0.005	-0.009	25.988	0.003	0.003	0.000	0.000	0.000	0.000
93	A	164	ILE	0	0.017	0.024	27.487	0.007	0.007	0.000	0.000	0.000	0.000
94	A	165	PRO	0	0.036	0.009	30.453	0.005	0.005	0.000	0.000	0.000	0.000
95	A	166	ALA	0	-0.014	0.003	25.989	0.003	0.003	0.000	0.000	0.000	0.000
96	A	167	PHE	0	0.045	0.002	22.588	0.006	0.006	0.000	0.000	0.000	0.000
97	A	168	ILE	0	0.009	0.004	27.267	0.007	0.007	0.000	0.000	0.000	0.000
98	A	169	SER	0	-0.041	-0.020	28.720	0.001	0.001	0.000	0.000	0.000	0.000
99	A	170	LEU	0	-0.030	-0.015	22.805	0.004	0.004	0.000	0.000	0.000	0.000
100	A	171	LEU	0	-0.015	0.005	26.713	0.010	0.010	0.000	0.000	0.000	0.000
101	A	172	ALA	0	0.011	0.010	29.137	0.004	0.004	0.000	0.000	0.000	0.000
102	A	173	SER	0	-0.016	-0.002	23.567	-0.001	-0.001	0.000	0.000	0.000	0.000
103	A	174	PRO	0	0.000	-0.001	25.388	0.003	0.003	0.000	0.000	0.000	0.000
104	A	175	HIS	0	-0.016	-0.008	21.494	0.019	0.019	0.000	0.000	0.000	0.000
105	A	176	ALA	0	0.080	0.023	23.643	-0.001	-0.001	0.000	0.000	0.000	0.000
106	A	177	HIS	0	0.059	0.023	17.472	-0.013	-0.013	0.000	0.000	0.000	0.000
107	A	178	ILE	0	-0.061	-0.028	19.205	0.004	0.004	0.000	0.000	0.000	0.000
108	A	179	SER	0	0.011	0.022	21.709	-0.005	-0.005	0.000	0.000	0.000	0.000
109	A	180	GLU	-1	-0.850	-0.936	23.212	0.178	0.178	0.000	0.000	0.000	0.000
110	A	181	GLN	0	-0.042	-0.017	19.296	0.016	0.016	0.000	0.000	0.000	0.000
111	A	182	ALA	0	-0.006	-0.001	22.604	-0.010	-0.010	0.000	0.000	0.000	0.000
112	A	183	VAL	0	0.021	0.009	25.371	-0.010	-0.010	0.000	0.000	0.000	0.000
113	A	184	TRP	0	0.024	0.018	22.234	-0.002	-0.002	0.000	0.000	0.000	0.000
114	A	185	ALA	0	-0.031	-0.019	24.115	-0.007	-0.007	0.000	0.000	0.000	0.000
115	A	186	LEU	0	-0.002	-0.008	25.868	-0.010	-0.010	0.000	0.000	0.000	0.000
116	A	187	GLY	0	0.036	0.032	29.252	-0.007	-0.007	0.000	0.000	0.000	0.000
117	A	188	ASN	0	-0.015	-0.008	25.132	-0.006	-0.006	0.000	0.000	0.000	0.000
118	A	189	ILE	0	-0.027	-0.009	27.689	-0.007	-0.007	0.000	0.000	0.000	0.000
119	A	190	ALA	0	-0.015	-0.019	30.823	-0.005	-0.005	0.000	0.000	0.000	0.000
120	A	191	GLY	0	-0.003	-0.009	32.824	-0.003	-0.003	0.000	0.000	0.000	0.000
121	A	192	ASP	-1	-0.891	-0.901	32.543	0.030	0.030	0.000	0.000	0.000	0.000
122	A	193	GLY	0	0.029	0.007	34.174	-0.003	-0.003	0.000	0.000	0.000	0.000
123	A	194	SER	0	-0.026	-0.023	37.935	0.002	0.002	0.000	0.000	0.000	0.000
124	A	195	ALA	0	0.012	0.016	39.256	0.000	0.000	0.000	0.000	0.000	0.000
125	A	196	PHE	0	0.061	0.017	32.626	-0.002	-0.002	0.000	0.000	0.000	0.000
126	A	197	ARG	1	0.787	0.900	36.146	-0.030	-0.030	0.000	0.000	0.000	0.000
127	A	198	ASP	-1	-0.816	-0.914	37.604	0.028	0.028	0.000	0.000	0.000	0.000
128	A	199	LEU	0	-0.052	-0.019	35.564	-0.001	-0.001	0.000	0.000	0.000	0.000
129	A	200	VAL	0	0.033	0.015	33.019	-0.001	-0.001	0.000	0.000	0.000	0.000
130	A	201	ILE	0	0.002	0.002	35.717	0.001	0.001	0.000	0.000	0.000	0.000
131	A	202	LYS	1	0.920	0.957	38.962	-0.019	-0.019	0.000	0.000	0.000	0.000
132	A	203	HIS	0	-0.093	-0.049	34.833	-0.004	-0.004	0.000	0.000	0.000	0.000
133	A	204	GLY	0	0.017	0.017	36.473	0.001	0.001	0.000	0.000	0.000	0.000
134	A	205	ALA	0	0.008	-0.005	34.024	0.002	0.002	0.000	0.000	0.000	0.000
135	A	206	ILE	0	0.011	0.003	35.530	0.004	0.004	0.000	0.000	0.000	0.000
136	A	207	ASP	-1	-0.836	-0.913	37.931	0.039	0.039	0.000	0.000	0.000	0.000
137	A	208	PRO	0	-0.041	-0.024	33.401	0.003	0.003	0.000	0.000	0.000	0.000
138	A	209	LEU	0	0.006	-0.003	31.603	0.006	0.006	0.000	0.000	0.000	0.000
139	A	210	LEU	0	-0.015	-0.013	34.623	0.004	0.004	0.000	0.000	0.000	0.000
140	A	211	ALA	0	-0.025	-0.007	36.096	0.001	0.001	0.000	0.000	0.000	0.000
141	A	212	LEU	0	-0.034	-0.004	30.402	0.001	0.001	0.000	0.000	0.000	0.000
142	A	213	LEU	0	-0.001	-0.002	34.181	0.005	0.005	0.000	0.000	0.000	0.000
143	A	214	ALA	0	-0.037	-0.001	36.706	-0.002	-0.002	0.000	0.000	0.000	0.000
144	A	215	VAL	0	0.006	0.004	35.850	-0.001	-0.001	0.000	0.000	0.000	0.000
145	A	216	PRO	0	-0.006	-0.013	39.231	-0.001	-0.001	0.000	0.000	0.000	0.000
146	A	217	ASP	-1	-0.854	-0.940	40.258	0.067	0.067	0.000	0.000	0.000	0.000
147	A	218	LEU	0	0.018	0.008	37.386	0.004	0.004	0.000	0.000	0.000	0.000
148	A	219	SER	0	0.004	0.002	35.940	0.007	0.007	0.000	0.000	0.000	0.000
149	A	220	THR	0	-0.112	-0.045	35.289	0.005	0.005	0.000	0.000	0.000	0.000
150	A	221	LEU	0	-0.007	0.010	32.078	0.006	0.006	0.000	0.000	0.000	0.000
151	A	222	ALA	0	0.015	0.009	27.421	0.003	0.003	0.000	0.000	0.000	0.000
152	A	223	CYS	0	0.012	-0.008	29.316	-0.003	-0.003	0.000	0.000	0.000	0.000
153	A	224	GLY	0	0.020	0.007	26.425	-0.005	-0.005	0.000	0.000	0.000	0.000
154	A	225	TYR	0	0.032	0.015	26.226	-0.006	-0.006	0.000	0.000	0.000	0.000
155	A	226	LEU	0	0.022	0.014	28.106	-0.008	-0.008	0.000	0.000	0.000	0.000
156	A	227	ARG	1	0.832	0.892	29.111	-0.132	-0.132	0.000	0.000	0.000	0.000
157	A	228	ASN	0	-0.014	-0.007	25.136	-0.013	-0.013	0.000	0.000	0.000	0.000
158	A	229	LEU	0	-0.012	-0.006	29.305	-0.008	-0.008	0.000	0.000	0.000	0.000
159	A	230	THR	0	-0.037	-0.023	31.973	-0.009	-0.009	0.000	0.000	0.000	0.000
160	A	231	TRP	0	0.028	0.031	28.605	-0.006	-0.006	0.000	0.000	0.000	0.000
161	A	232	THR	0	0.000	-0.004	29.922	-0.005	-0.005	0.000	0.000	0.000	0.000
162	A	233	LEU	0	-0.013	-0.009	32.778	-0.007	-0.007	0.000	0.000	0.000	0.000
163	A	234	SER	0	-0.048	-0.041	35.275	-0.006	-0.006	0.000	0.000	0.000	0.000
164	A	235	ASN	0	-0.010	-0.032	32.415	-0.007	-0.007	0.000	0.000	0.000	0.000
165	A	236	LEU	0	-0.059	-0.025	35.728	-0.005	-0.005	0.000	0.000	0.000	0.000
166	A	237	CYS	0	-0.056	-0.020	38.187	-0.004	-0.004	0.000	0.000	0.000	0.000
167	A	238	ARG	1	0.970	1.009	35.995	-0.056	-0.056	0.000	0.000	0.000	0.000
168	A	239	ASN	0	-0.013	-0.001	38.058	-0.003	-0.003	0.000	0.000	0.000	0.000
169	A	240	LYS	1	0.938	0.958	42.181	-0.028	-0.028	0.000	0.000	0.000	0.000
170	A	241	ASN	0	-0.060	-0.005	44.888	-0.001	-0.001	0.000	0.000	0.000	0.000
171	A	242	PRO	0	0.052	0.027	44.838	-0.001	-0.001	0.000	0.000	0.000	0.000
172	A	243	ALA	0	0.019	0.004	45.324	0.002	0.002	0.000	0.000	0.000	0.000
173	A	244	PRO	0	0.037	0.029	42.772	-0.002	-0.002	0.000	0.000	0.000	0.000
174	A	245	PRO	0	0.014	0.013	43.675	-0.001	-0.001	0.000	0.000	0.000	0.000
175	A	246	LEU	0	0.023	-0.003	46.536	0.002	0.002	0.000	0.000	0.000	0.000
176	A	247	ASP	-1	-0.885	-0.942	46.823	0.027	0.027	0.000	0.000	0.000	0.000
177	A	248	ALA	0	0.051	0.029	42.767	0.001	0.001	0.000	0.000	0.000	0.000
178	A	249	VAL	0	-0.018	-0.014	44.093	0.003	0.003	0.000	0.000	0.000	0.000
179	A	250	GLU	-1	-0.959	-0.988	45.877	0.031	0.031	0.000	0.000	0.000	0.000
180	A	251	GLN	0	-0.062	-0.027	42.293	0.000	0.000	0.000	0.000	0.000	0.000
181	A	252	ILE	0	0.008	-0.002	40.245	0.002	0.002	0.000	0.000	0.000	0.000
182	A	253	LEU	0	0.023	0.009	42.956	0.003	0.003	0.000	0.000	0.000	0.000
183	A	254	PRO	0	-0.060	-0.032	45.557	0.001	0.001	0.000	0.000	0.000	0.000
184	A	255	THR	0	0.029	0.019	39.238	0.002	0.002	0.000	0.000	0.000	0.000
185	A	256	LEU	0	0.035	0.011	40.528	0.003	0.003	0.000	0.000	0.000	0.000
186	A	257	VAL	0	0.001	-0.003	42.605	0.001	0.001	0.000	0.000	0.000	0.000
187	A	258	ARG	1	0.846	0.926	40.140	-0.059	-0.059	0.000	0.000	0.000	0.000
188	A	259	LEU	0	-0.006	0.002	37.381	0.002	0.002	0.000	0.000	0.000	0.000
189	A	260	LEU	0	0.012	0.008	40.908	0.002	0.002	0.000	0.000	0.000	0.000
190	A	261	HIS	0	-0.074	-0.039	43.479	-0.002	-0.002	0.000	0.000	0.000	0.000
191	A	262	HIS	0	0.020	0.023	36.070	-0.004	-0.004	0.000	0.000	0.000	0.000
192	A	263	ASN	0	0.017	-0.010	38.747	-0.001	-0.001	0.000	0.000	0.000	0.000
193	A	264	ASP	-1	-0.799	-0.874	34.129	0.107	0.107	0.000	0.000	0.000	0.000
194	A	265	PRO	0	0.052	0.009	35.746	-0.003	-0.003	0.000	0.000	0.000	0.000
195	A	266	GLU	-1	-0.921	-0.959	30.573	0.121	0.121	0.000	0.000	0.000	0.000
196	A	267	VAL	0	-0.008	0.003	34.295	-0.003	-0.003	0.000	0.000	0.000	0.000
197	A	268	LEU	0	-0.002	0.008	36.231	-0.005	-0.005	0.000	0.000	0.000	0.000
198	A	269	ALA	0	0.004	0.005	36.743	-0.005	-0.005	0.000	0.000	0.000	0.000
199	A	270	ASP	-1	-0.853	-0.936	33.677	0.081	0.081	0.000	0.000	0.000	0.000
200	A	271	SER	0	-0.046	-0.034	37.315	-0.005	-0.005	0.000	0.000	0.000	0.000
201	A	272	CYS	0	-0.022	-0.010	40.231	-0.005	-0.005	0.000	0.000	0.000	0.000
202	A	273	TRP	0	-0.021	0.001	37.883	-0.006	-0.006	0.000	0.000	0.000	0.000
203	A	274	ALA	0	0.018	0.024	39.813	-0.003	-0.003	0.000	0.000	0.000	0.000
204	A	275	ILE	0	-0.003	-0.001	41.397	-0.004	-0.004	0.000	0.000	0.000	0.000
205	A	276	SER	0	-0.058	-0.041	43.112	-0.003	-0.003	0.000	0.000	0.000	0.000
206	A	277	TYR	0	-0.008	-0.019	38.449	-0.001	-0.001	0.000	0.000	0.000	0.000
207	A	278	LEU	0	-0.020	-0.015	44.373	-0.003	-0.003	0.000	0.000	0.000	0.000
208	A	279	THR	0	-0.028	-0.029	46.780	-0.002	-0.002	0.000	0.000	0.000	0.000
209	A	280	ASP	-1	-0.873	-0.912	47.276	0.030	0.030	0.000	0.000	0.000	0.000
210	A	281	GLY	0	-0.060	-0.055	49.203	-0.001	-0.001	0.000	0.000	0.000	0.000
211	A	282	PRO	0	0.003	0.006	51.861	0.000	0.000	0.000	0.000	0.000	0.000
212	A	283	ASN	0	0.142	0.057	54.751	0.002	0.002	0.000	0.000	0.000	0.000
213	A	284	GLU	-1	-0.898	-0.946	56.055	0.021	0.021	0.000	0.000	0.000	0.000
214	A	285	ARG	1	0.828	0.886	47.899	-0.026	-0.026	0.000	0.000	0.000	0.000
215	A	286	ILE	0	0.053	0.040	52.011	0.002	0.002	0.000	0.000	0.000	0.000
216	A	287	GLU	-1	-0.896	-0.936	53.632	0.026	0.026	0.000	0.000	0.000	0.000
217	A	288	MET	0	-0.078	-0.011	51.126	0.001	0.001	0.000	0.000	0.000	0.000
218	A	289	VAL	0	0.013	0.012	48.773	0.001	0.001	0.000	0.000	0.000	0.000
219	A	290	VAL	0	0.021	0.006	51.275	0.001	0.001	0.000	0.000	0.000	0.000
220	A	291	LYS	1	0.954	0.980	54.452	-0.025	-0.025	0.000	0.000	0.000	0.000
221	A	292	LYS	1	0.876	0.938	49.542	-0.034	-0.034	0.000	0.000	0.000	0.000
222	A	293	GLY	0	-0.005	0.005	52.316	0.001	0.001	0.000	0.000	0.000	0.000
223	A	294	VAL	0	0.007	-0.003	48.382	0.001	0.001	0.000	0.000	0.000	0.000
224	A	295	VAL	0	0.038	0.031	50.885	0.001	0.001	0.000	0.000	0.000	0.000
225	A	296	PRO	0	0.035	0.003	52.760	0.001	0.001	0.000	0.000	0.000	0.000
226	A	297	GLN	0	-0.009	0.003	45.806	-0.001	-0.001	0.000	0.000	0.000	0.000
227	A	298	LEU	0	-0.003	-0.012	47.062	0.002	0.002	0.000	0.000	0.000	0.000
228	A	299	VAL	0	0.021	0.011	49.373	0.001	0.001	0.000	0.000	0.000	0.000
229	A	300	LYS	1	0.926	0.966	48.311	-0.049	-0.049	0.000	0.000	0.000	0.000
230	A	301	LEU	0	-0.027	-0.018	44.088	0.001	0.001	0.000	0.000	0.000	0.000
231	A	302	LEU	0	-0.024	0.001	46.668	0.001	0.001	0.000	0.000	0.000	0.000
232	A	303	GLY	0	-0.003	-0.002	49.052	0.000	0.000	0.000	0.000	0.000	0.000
233	A	304	ALA	0	-0.046	-0.004	44.258	0.001	0.001	0.000	0.000	0.000	0.000
234	A	305	THR	0	-0.037	-0.022	43.727	0.000	0.000	0.000	0.000	0.000	0.000
235	A	306	GLU	-1	-0.856	-0.938	39.274	0.069	0.069	0.000	0.000	0.000	0.000
236	A	307	LEU	0	0.040	0.015	40.654	-0.002	-0.002	0.000	0.000	0.000	0.000
237	A	308	PRO	0	-0.038	-0.035	36.895	-0.003	-0.003	0.000	0.000	0.000	0.000
238	A	309	ILE	0	0.018	0.031	39.259	0.000	0.000	0.000	0.000	0.000	0.000
239	A	310	VAL	0	0.014	0.011	41.690	-0.002	-0.002	0.000	0.000	0.000	0.000
240	A	311	THR	0	-0.059	-0.040	41.796	-0.003	-0.003	0.000	0.000	0.000	0.000
241	A	312	PRO	0	-0.003	0.008	40.587	-0.003	-0.003	0.000	0.000	0.000	0.000
242	A	313	ALA	0	0.052	0.024	43.583	-0.002	-0.002	0.000	0.000	0.000	0.000
243	A	314	LEU	0	-0.007	-0.014	46.369	-0.002	-0.002	0.000	0.000	0.000	0.000
244	A	315	ARG	1	0.818	0.897	43.803	-0.043	-0.043	0.000	0.000	0.000	0.000
245	A	316	ALA	0	-0.009	-0.007	46.762	-0.002	-0.002	0.000	0.000	0.000	0.000
246	A	317	ILE	0	-0.016	-0.010	48.481	-0.002	-0.002	0.000	0.000	0.000	0.000
247	A	318	GLY	0	0.039	0.013	51.152	-0.002	-0.002	0.000	0.000	0.000	0.000
248	A	319	ASN	0	-0.023	-0.026	47.838	-0.002	-0.002	0.000	0.000	0.000	0.000
249	A	320	ILE	0	-0.038	-0.003	51.317	-0.002	-0.002	0.000	0.000	0.000	0.000
250	A	321	VAL	0	-0.038	-0.014	54.215	-0.001	-0.001	0.000	0.000	0.000	0.000
251	A	322	THR	0	-0.092	-0.051	54.440	-0.001	-0.001	0.000	0.000	0.000	0.000
252	A	323	GLY	0	0.016	0.015	57.145	-0.001	-0.001	0.000	0.000	0.000	0.000
253	A	324	THR	0	-0.017	-0.012	58.522	0.000	0.000	0.000	0.000	0.000	0.000
254	A	325	ASP	-1	-0.806	-0.904	61.504	0.020	0.020	0.000	0.000	0.000	0.000
255	A	326	GLU	-1	-0.953	-0.993	63.351	0.021	0.021	0.000	0.000	0.000	0.000
256	A	327	GLN	0	-0.060	-0.049	57.811	0.001	0.001	0.000	0.000	0.000	0.000
257	A	328	THR	0	0.053	0.017	58.798	0.002	0.002	0.000	0.000	0.000	0.000
258	A	329	GLN	0	-0.036	-0.026	60.243	0.000	0.000	0.000	0.000	0.000	0.000
259	A	330	LYS	1	0.926	0.974	58.199	-0.026	-0.026	0.000	0.000	0.000	0.000
260	A	331	VAL	0	0.014	0.010	55.279	0.001	0.001	0.000	0.000	0.000	0.000
261	A	332	ILE	0	-0.032	-0.018	57.731	0.001	0.001	0.000	0.000	0.000	0.000
262	A	333	ASP	-1	-0.885	-0.939	60.838	0.025	0.025	0.000	0.000	0.000	0.000
263	A	334	ALA	0	-0.083	-0.031	56.166	0.000	0.000	0.000	0.000	0.000	0.000
264	A	335	GLY	0	0.023	0.011	57.259	0.001	0.001	0.000	0.000	0.000	0.000
265	A	336	ALA	0	-0.003	-0.005	55.564	0.001	0.001	0.000	0.000	0.000	0.000
266	A	337	LEU	0	0.011	-0.001	56.543	0.001	0.001	0.000	0.000	0.000	0.000
267	A	338	ALA	0	0.036	0.020	58.290	0.000	0.000	0.000	0.000	0.000	0.000
268	A	339	VAL	0	0.002	0.007	52.037	0.000	0.000	0.000	0.000	0.000	0.000
269	A	340	PHE	0	0.024	-0.001	54.559	0.001	0.001	0.000	0.000	0.000	0.000
270	A	341	PRO	0	0.002	0.022	56.656	0.000	0.000	0.000	0.000	0.000	0.000
271	A	342	SER	0	-0.044	-0.008	52.907	0.001	0.001	0.000	0.000	0.000	0.000
272	A	343	LEU	0	0.003	-0.006	50.318	0.001	0.001	0.000	0.000	0.000	0.000
273	A	344	LEU	0	0.003	-0.012	52.779	0.000	0.000	0.000	0.000	0.000	0.000
274	A	345	THR	0	-0.035	-0.023	54.640	-0.001	-0.001	0.000	0.000	0.000	0.000
275	A	346	ASN	0	0.024	0.018	47.893	0.002	0.002	0.000	0.000	0.000	0.000
276	A	347	PRO	0	0.018	0.009	47.351	-0.001	-0.001	0.000	0.000	0.000	0.000
277	A	348	LYS	1	0.895	0.961	41.797	-0.052	-0.052	0.000	0.000	0.000	0.000
278	A	349	THR	0	0.067	0.019	46.764	0.000	0.000	0.000	0.000	0.000	0.000
279	A	350	ASN	0	-0.032	-0.025	43.486	-0.003	-0.003	0.000	0.000	0.000	0.000
280	A	351	ILE	0	0.006	0.025	45.126	-0.001	-0.001	0.000	0.000	0.000	0.000
281	A	352	GLN	0	0.038	0.014	48.488	-0.003	-0.003	0.000	0.000	0.000	0.000
282	A	353	LYS	1	0.945	0.992	47.422	-0.035	-0.035	0.000	0.000	0.000	0.000
283	A	354	GLU	-1	-0.836	-0.901	46.712	0.039	0.039	0.000	0.000	0.000	0.000
284	A	355	ALA	0	0.029	0.028	51.169	-0.001	-0.001	0.000	0.000	0.000	0.000
285	A	356	THR	0	0.017	-0.015	53.391	-0.001	-0.001	0.000	0.000	0.000	0.000
286	A	357	TRP	0	-0.014	0.019	50.557	0.000	0.000	0.000	0.000	0.000	0.000
287	A	358	THR	0	-0.012	0.000	53.149	-0.001	-0.001	0.000	0.000	0.000	0.000
288	A	359	MET	0	-0.033	-0.013	55.754	-0.001	-0.001	0.000	0.000	0.000	0.000
289	A	360	SER	0	-0.051	-0.042	58.056	-0.001	-0.001	0.000	0.000	0.000	0.000
290	A	361	ASN	0	0.026	0.022	56.257	-0.002	-0.002	0.000	0.000	0.000	0.000
291	A	362	ILE	0	-0.007	0.005	58.129	0.000	0.000	0.000	0.000	0.000	0.000
292	A	363	THR	0	-0.098	-0.074	61.675	-0.001	-0.001	0.000	0.000	0.000	0.000
293	A	364	ALA	0	-0.020	0.001	62.866	-0.001	-0.001	0.000	0.000	0.000	0.000
294	A	365	GLY	0	0.035	0.035	64.760	0.000	0.000	0.000	0.000	0.000	0.000
295	A	366	ARG	1	0.871	0.932	65.798	-0.021	-0.021	0.000	0.000	0.000	0.000
296	A	367	GLN	0	0.026	0.008	68.821	0.000	0.000	0.000	0.000	0.000	0.000
297	A	368	ASP	-1	-0.867	-0.935	68.918	0.020	0.020	0.000	0.000	0.000	0.000
298	A	369	GLN	0	-0.014	-0.021	64.363	0.000	0.000	0.000	0.000	0.000	0.000
299	A	370	ILE	0	0.024	0.020	66.207	0.001	0.001	0.000	0.000	0.000	0.000
300	A	371	GLN	0	-0.005	-0.006	67.980	0.000	0.000	0.000	0.000	0.000	0.000
301	A	372	GLN	0	-0.003	0.009	65.231	0.000	0.000	0.000	0.000	0.000	0.000
302	A	373	VAL	0	0.005	0.010	63.112	0.001	0.001	0.000	0.000	0.000	0.000
303	A	374	VAL	0	-0.017	-0.006	65.254	0.000	0.000	0.000	0.000	0.000	0.000
304	A	375	ASN	0	0.005	-0.006	68.068	0.000	0.000	0.000	0.000	0.000	0.000
305	A	376	HIS	0	-0.070	-0.032	62.240	0.001	0.001	0.000	0.000	0.000	0.000
306	A	377	GLY	0	-0.004	0.009	64.026	0.001	0.001	0.000	0.000	0.000	0.000
307	A	378	LEU	0	-0.007	-0.020	60.376	0.000	0.000	0.000	0.000	0.000	0.000
308	A	379	VAL	0	0.037	0.031	63.485	0.000	0.000	0.000	0.000	0.000	0.000
309	A	380	PRO	0	0.026	0.000	65.478	0.000	0.000	0.000	0.000	0.000	0.000
310	A	381	PHE	0	-0.006	-0.002	59.283	0.000	0.000	0.000	0.000	0.000	0.000
311	A	382	LEU	0	-0.013	-0.004	60.638	0.000	0.000	0.000	0.000	0.000	0.000
312	A	383	VAL	0	0.033	0.018	62.683	0.000	0.000	0.000	0.000	0.000	0.000
313	A	384	GLY	0	0.002	0.020	61.751	0.000	0.000	0.000	0.000	0.000	0.000
314	A	385	VAL	0	-0.012	-0.006	56.989	0.000	0.000	0.000	0.000	0.000	0.000
315	A	386	LEU	0	-0.028	-0.015	59.522	0.000	0.000	0.000	0.000	0.000	0.000
316	A	387	SER	0	-0.026	-0.021	62.181	-0.001	-0.001	0.000	0.000	0.000	0.000
317	A	388	LYS	1	0.871	0.934	56.523	-0.026	-0.026	0.000	0.000	0.000	0.000
318	A	389	ALA	0	0.046	0.026	55.452	0.001	0.001	0.000	0.000	0.000	0.000
319	A	390	ASP	-1	-0.869	-0.907	51.732	0.030	0.030	0.000	0.000	0.000	0.000
320	A	391	PHE	0	0.053	0.014	53.766	0.000	0.000	0.000	0.000	0.000	0.000
321	A	392	LYS	1	0.899	0.942	48.691	-0.028	-0.028	0.000	0.000	0.000	0.000
322	A	393	THR	0	0.033	-0.014	52.755	0.000	0.000	0.000	0.000	0.000	0.000
323	A	394	GLN	0	-0.009	0.004	55.044	-0.001	-0.001	0.000	0.000	0.000	0.000
324	A	395	LYS	1	0.827	0.904	56.316	-0.021	-0.021	0.000	0.000	0.000	0.000
325	A	396	GLU	-1	-0.887	-0.956	54.623	0.024	0.024	0.000	0.000	0.000	0.000
326	A	397	ALA	0	0.022	0.008	57.949	0.000	0.000	0.000	0.000	0.000	0.000
327	A	398	ALA	0	-0.005	-0.005	60.553	-0.001	-0.001	0.000	0.000	0.000	0.000
328	A	399	TRP	0	0.016	0.003	59.371	-0.001	-0.001	0.000	0.000	0.000	0.000
329	A	400	ALA	0	0.006	0.010	60.904	0.000	0.000	0.000	0.000	0.000	0.000
330	A	401	ILE	0	-0.006	0.011	62.757	0.000	0.000	0.000	0.000	0.000	0.000
331	A	402	THR	0	0.006	-0.025	65.820	0.000	0.000	0.000	0.000	0.000	0.000
332	A	403	ASN	0	-0.028	-0.024	62.438	-0.001	-0.001	0.000	0.000	0.000	0.000
333	A	404	TYR	0	-0.010	-0.030	66.473	0.000	0.000	0.000	0.000	0.000	0.000
334	A	405	THR	0	-0.059	-0.048	68.233	-0.001	-0.001	0.000	0.000	0.000	0.000
335	A	406	SER	0	-0.018	0.004	69.293	-0.001	-0.001	0.000	0.000	0.000	0.000
336	A	407	GLY	0	0.017	0.019	70.234	0.000	0.000	0.000	0.000	0.000	0.000
337	A	408	GLY	0	0.005	0.008	71.408	0.000	0.000	0.000	0.000	0.000	0.000
338	A	409	THR	0	-0.027	-0.016	72.864	-0.001	-0.001	0.000	0.000	0.000	0.000
339	A	410	VAL	0	0.044	0.002	76.023	0.000	0.000	0.000	0.000	0.000	0.000
340	A	411	GLU	-1	-0.938	-0.960	77.627	0.016	0.016	0.000	0.000	0.000	0.000
341	A	412	GLN	0	0.015	0.003	72.228	0.000	0.000	0.000	0.000	0.000	0.000
342	A	413	ILE	0	0.022	0.028	73.389	0.001	0.001	0.000	0.000	0.000	0.000
343	A	414	VAL	0	0.001	-0.004	74.713	0.000	0.000	0.000	0.000	0.000	0.000
344	A	415	TYR	0	0.007	0.000	69.861	0.000	0.000	0.000	0.000	0.000	0.000
345	A	416	LEU	0	0.001	0.002	68.298	0.000	0.000	0.000	0.000	0.000	0.000
346	A	417	VAL	0	0.002	-0.010	71.776	0.000	0.000	0.000	0.000	0.000	0.000
347	A	418	HIS	0	-0.002	0.003	74.386	0.000	0.000	0.000	0.000	0.000	0.000
348	A	419	CYS	0	-0.101	-0.035	69.646	0.000	0.000	0.000	0.000	0.000	0.000
349	A	420	GLY	0	0.026	0.019	70.217	0.001	0.001	0.000	0.000	0.000	0.000
350	A	421	ILE	0	-0.009	-0.006	66.472	0.000	0.000	0.000	0.000	0.000	0.000
351	A	422	ILE	0	0.012	-0.003	69.584	0.000	0.000	0.000	0.000	0.000	0.000
352	A	423	GLU	-1	-0.880	-0.932	70.065	0.017	0.017	0.000	0.000	0.000	0.000
353	A	424	PRO	0	-0.017	-0.013	65.654	0.000	0.000	0.000	0.000	0.000	0.000
354	A	425	LEU	0	-0.017	-0.003	66.391	0.000	0.000	0.000	0.000	0.000	0.000
355	A	426	MET	0	0.037	0.013	68.096	0.000	0.000	0.000	0.000	0.000	0.000
356	A	427	ASN	0	-0.024	-0.020	66.446	-0.001	-0.001	0.000	0.000	0.000	0.000
357	A	428	LEU	0	-0.014	-0.006	61.326	0.000	0.000	0.000	0.000	0.000	0.000
358	A	429	LEU	0	-0.020	-0.001	65.007	0.000	0.000	0.000	0.000	0.000	0.000
359	A	430	SER	0	-0.028	-0.015	65.947	-0.001	-0.001	0.000	0.000	0.000	0.000
360	A	431	ALA	0	-0.042	-0.004	61.273	0.000	0.000	0.000	0.000	0.000	0.000
361	A	432	LYS	1	0.942	0.960	60.654	-0.013	-0.013	0.000	0.000	0.000	0.000
362	A	433	ASP	-1	-0.799	-0.902	58.005	0.018	0.018	0.000	0.000	0.000	0.000
363	A	434	THR	0	0.036	0.008	60.953	0.000	0.000	0.000	0.000	0.000	0.000
364	A	435	LYS	1	0.890	0.970	59.809	-0.016	-0.016	0.000	0.000	0.000	0.000
365	A	436	ILE	0	0.040	0.007	60.386	0.000	0.000	0.000	0.000	0.000	0.000
366	A	437	ILE	0	0.016	0.020	62.795	0.000	0.000	0.000	0.000	0.000	0.000
367	A	438	GLN	0	0.012	-0.009	64.831	0.000	0.000	0.000	0.000	0.000	0.000
368	A	439	VAL	0	0.038	0.041	62.796	0.000	0.000	0.000	0.000	0.000	0.000
369	A	440	ILE	0	0.024	0.024	64.653	0.000	0.000	0.000	0.000	0.000	0.000
370	A	441	LEU	0	-0.015	-0.017	67.941	0.000	0.000	0.000	0.000	0.000	0.000
371	A	442	ASP	-1	-0.902	-0.945	68.933	0.014	0.014	0.000	0.000	0.000	0.000
372	A	443	ALA	0	-0.023	-0.008	68.810	0.000	0.000	0.000	0.000	0.000	0.000
373	A	444	ILE	0	-0.021	-0.016	70.835	0.000	0.000	0.000	0.000	0.000	0.000
374	A	445	SER	0	0.033	0.018	73.798	0.000	0.000	0.000	0.000	0.000	0.000
375	A	446	ASN	0	-0.025	-0.017	71.251	-0.001	-0.001	0.000	0.000	0.000	0.000
376	A	447	ILE	0	-0.020	-0.012	71.930	0.000	0.000	0.000	0.000	0.000	0.000
377	A	448	PHE	0	0.011	0.000	76.089	0.000	0.000	0.000	0.000	0.000	0.000
378	A	449	GLN	0	-0.008	0.005	76.864	0.000	0.000	0.000	0.000	0.000	0.000
379	A	450	ALA	0	-0.063	-0.028	77.897	0.000	0.000	0.000	0.000	0.000	0.000
380	A	451	ALA	0	0.026	0.005	79.934	0.000	0.000	0.000	0.000	0.000	0.000
381	A	452	GLU	-1	-0.889	-0.961	82.098	0.010	0.010	0.000	0.000	0.000	0.000
382	A	453	LYS	1	0.850	0.934	80.101	-0.013	-0.013	0.000	0.000	0.000	0.000
383	A	454	LEU	0	-0.034	-0.013	82.065	0.000	0.000	0.000	0.000	0.000	0.000
384	A	455	GLY	0	-0.008	0.017	85.978	0.000	0.000	0.000	0.000	0.000	0.000
385	A	456	GLU	-1	-0.958	-0.987	84.022	0.012	0.012	0.000	0.000	0.000	0.000
386	A	457	THR	0	0.005	-0.011	83.295	0.000	0.000	0.000	0.000	0.000	0.000
387	A	458	GLU	-1	-0.892	-0.939	83.643	0.010	0.010	0.000	0.000	0.000	0.000
388	A	459	LYS	1	0.951	0.973	83.658	-0.011	-0.011	0.000	0.000	0.000	0.000
389	A	460	LEU	0	0.006	0.007	77.015	0.000	0.000	0.000	0.000	0.000	0.000
390	A	461	SER	0	0.009	-0.010	79.789	0.000	0.000	0.000	0.000	0.000	0.000
391	A	462	ILE	0	0.045	0.026	81.180	0.000	0.000	0.000	0.000	0.000	0.000
392	A	463	MET	0	-0.005	0.009	77.331	0.000	0.000	0.000	0.000	0.000	0.000
393	A	464	ILE	0	-0.025	-0.018	75.855	0.000	0.000	0.000	0.000	0.000	0.000
394	A	465	GLU	-1	-0.943	-0.982	77.061	0.011	0.011	0.000	0.000	0.000	0.000
395	A	466	GLU	-1	-0.961	-0.978	78.965	0.012	0.012	0.000	0.000	0.000	0.000
396	A	467	CYS	0	-0.092	-0.025	73.557	0.000	0.000	0.000	0.000	0.000	0.000
397	A	468	GLY	0	0.030	0.014	73.733	0.000	0.000	0.000	0.000	0.000	0.000
398	A	469	GLY	0	-0.008	-0.026	73.708	0.000	0.000	0.000	0.000	0.000	0.000
399	A	470	LEU	0	0.027	0.015	74.753	0.000	0.000	0.000	0.000	0.000	0.000
400	A	471	ASP	-1	-0.900	-0.948	75.649	0.011	0.011	0.000	0.000	0.000	0.000
401	A	472	LYS	1	0.810	0.917	69.328	-0.014	-0.014	0.000	0.000	0.000	0.000
402	A	473	ILE	0	0.002	-0.008	73.201	0.000	0.000	0.000	0.000	0.000	0.000
403	A	474	GLU	-1	-0.903	-0.952	74.985	0.009	0.009	0.000	0.000	0.000	0.000
404	A	475	ALA	0	-0.012	-0.008	73.421	0.000	0.000	0.000	0.000	0.000	0.000
405	A	476	LEU	0	-0.054	-0.032	69.195	0.000	0.000	0.000	0.000	0.000	0.000
406	A	477	GLN	0	0.044	0.026	73.125	0.000	0.000	0.000	0.000	0.000	0.000
407	A	478	ARG	1	0.880	0.938	75.055	-0.009	-0.009	0.000	0.000	0.000	0.000
408	A	479	HIS	0	0.011	0.018	66.425	0.000	0.000	0.000	0.000	0.000	0.000
409	A	480	GLU	-1	-0.936	-0.973	66.339	0.009	0.009	0.000	0.000	0.000	0.000
410	A	481	ASN	0	-0.053	-0.035	66.481	0.000	0.000	0.000	0.000	0.000	0.000
411	A	482	GLU	-1	-0.903	-0.956	69.072	0.009	0.009	0.000	0.000	0.000	0.000
412	A	483	SER	0	-0.010	-0.014	69.402	0.000	0.000	0.000	0.000	0.000	0.000
413	A	484	VAL	0	0.011	0.009	67.949	0.000	0.000	0.000	0.000	0.000	0.000
414	A	485	TYR	0	-0.005	0.021	71.167	0.000	0.000	0.000	0.000	0.000	0.000
415	A	486	LYS	1	0.936	0.966	74.334	-0.008	-0.008	0.000	0.000	0.000	0.000
416	A	487	ALA	0	0.022	0.015	73.205	0.000	0.000	0.000	0.000	0.000	0.000
417	A	488	SER	0	-0.017	-0.027	74.105	0.000	0.000	0.000	0.000	0.000	0.000
418	A	489	LEU	0	-0.001	0.009	75.954	0.000	0.000	0.000	0.000	0.000	0.000
419	A	490	ASN	0	-0.042	-0.018	78.605	0.000	0.000	0.000	0.000	0.000	0.000
420	A	491	LEU	0	0.020	0.002	75.159	0.000	0.000	0.000	0.000	0.000	0.000
421	A	492	ILE	0	-0.013	0.004	78.844	0.000	0.000	0.000	0.000	0.000	0.000
422	A	493	GLU	-1	-0.934	-0.980	81.641	0.008	0.008	0.000	0.000	0.000	0.000
423	A	494	LYS	1	0.866	0.951	82.329	-0.010	-0.010	0.000	0.000	0.000	0.000
424	A	495	TYR	0	-0.077	-0.045	80.284	0.000	0.000	0.000	0.000	0.000	0.000
425	A	496	PHE	0	-0.027	0.001	79.158	0.000	0.000	0.000	0.000	0.000	0.000
426	A	497	SER	0	-0.035	-0.002	84.238	0.000	0.000	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:72:GLY)