FMO DATABASE

FMODB ID: GY691

Calculation Name: 5XGC-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5XGC

Chain ID: A

ChEMBL ID:

UniProt ID: P52306

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:

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	473
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-7927445.607144
FMO2-HF: Nuclear repulsion	7742651.202466
FMO2-HF: Total energy	-184794.404678
FMO2-MP2: Total energy	-185324.372132

3D Structure

Snapshot

Ligand structure

Ligand Interaction

Ligand binding energy

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

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

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

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.
52.423	55.485	0.335	-1.403	-1.994	-0.002

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.925 / q_NPA : -0.964

Distance from base fragment(s) [Å]

Dist

Interaction energy by IFIE and PIEDA
[kcal/mol]

| Total | > | ES | > | EX | >
| CT+mix | > | DI(MP2) | >

Fragment charge [e]

FCHARGE q_Mulliken
q_NPA q(I=>J)

Residue

Res # RES

Sort

Graph Options

X Axis Label
Y Axis Max Y Axis Min
Display ES EX CT+mix DI(MP2)

frag_NumFragment number.	ChainChain species.	Res #Residue number.	RES3-letter code of amino acid residue, ligand and solvent molecule.	FCHARGEFormal charge [e].	q_MullikenFragment charge evaluated by Mulliken charge [e].	q_NPAFragment charge evaluated by natural population analysis(NPA) charge [e].	DISTDistance from Ligand [Å].	TotalIFIE at MP2 level [kcal/mol].	ESElectro static interaction energy by PIEDA [kcal/mol].	EXExchange-repulsion energy by PIEDA [kcal/mol].	CT+mixCharge transfer and mixing terms energy by PIEDA [kcal/mol].	DI(MP2)Dispersion energy by PIEDA [kcal/mol].	q(I=>J)Charge transfer value from I to J fragmens [e].
3	A	81	MET	0	0.007	0.004	2.839	-1.069	1.901	0.336	-1.399	-1.907	-0.002
4	A	82	ARG	1	0.932	0.956	5.240	-33.441	-33.349	-0.001	-0.004	-0.087	0.000
5	A	83	ILE	0	0.017	0.008	8.244	-0.203	-0.203	0.000	0.000	0.000	0.000
6	A	84	PRO	0	-0.026	-0.006	11.246	-0.727	-0.727	0.000	0.000	0.000	0.000
7	A	85	CYS	0	-0.001	-0.007	14.257	-0.107	-0.107	0.000	0.000	0.000	0.000
8	A	86	VAL	0	0.040	0.022	17.386	0.429	0.429	0.000	0.000	0.000	0.000
9	A	87	ASP	-1	-0.835	-0.930	16.603	16.277	16.277	0.000	0.000	0.000	0.000
10	A	88	ALA	0	0.052	0.015	19.610	-0.068	-0.068	0.000	0.000	0.000	0.000
11	A	89	GLY	0	-0.006	0.026	16.104	-0.381	-0.381	0.000	0.000	0.000	0.000
12	A	90	LEU	0	-0.021	-0.008	16.743	0.086	0.086	0.000	0.000	0.000	0.000
13	A	91	ILE	0	0.019	0.008	18.176	-0.437	-0.437	0.000	0.000	0.000	0.000
14	A	92	SER	0	-0.004	-0.030	19.934	-0.619	-0.619	0.000	0.000	0.000	0.000
15	A	93	PRO	0	-0.040	-0.021	17.797	-0.547	-0.547	0.000	0.000	0.000	0.000
16	A	94	LEU	0	0.026	0.017	20.913	-0.418	-0.418	0.000	0.000	0.000	0.000
17	A	95	VAL	0	0.029	0.017	23.688	-0.504	-0.504	0.000	0.000	0.000	0.000
18	A	96	GLN	0	-0.049	-0.026	21.099	-0.332	-0.332	0.000	0.000	0.000	0.000
19	A	97	LEU	0	0.002	0.007	23.025	-0.318	-0.318	0.000	0.000	0.000	0.000
20	A	98	LEU	0	-0.002	0.005	26.898	-0.358	-0.358	0.000	0.000	0.000	0.000
21	A	99	ASN	0	-0.076	-0.036	28.648	-0.370	-0.370	0.000	0.000	0.000	0.000
22	A	100	SER	0	0.026	0.025	29.043	-0.179	-0.179	0.000	0.000	0.000	0.000
23	A	101	LYS	1	0.970	0.965	31.102	-8.722	-8.722	0.000	0.000	0.000	0.000
24	A	102	ASP	-1	-0.901	-0.941	30.483	8.974	8.974	0.000	0.000	0.000	0.000
25	A	103	GLN	0	0.069	0.004	32.067	0.043	0.043	0.000	0.000	0.000	0.000
26	A	104	GLU	-1	-0.816	-0.880	29.288	9.389	9.389	0.000	0.000	0.000	0.000
27	A	105	VAL	0	-0.016	-0.013	26.737	0.216	0.216	0.000	0.000	0.000	0.000
28	A	106	LEU	0	-0.045	-0.012	28.642	0.231	0.231	0.000	0.000	0.000	0.000
29	A	107	LEU	0	0.013	0.009	31.262	0.044	0.044	0.000	0.000	0.000	0.000
30	A	108	GLN	0	-0.124	-0.076	25.419	0.447	0.447	0.000	0.000	0.000	0.000
31	A	109	THR	0	-0.017	-0.022	26.245	0.279	0.279	0.000	0.000	0.000	0.000
32	A	110	GLY	0	0.017	0.003	27.356	0.111	0.111	0.000	0.000	0.000	0.000
33	A	111	ARG	1	0.996	0.994	28.678	-9.788	-9.788	0.000	0.000	0.000	0.000
34	A	112	ALA	0	-0.028	-0.005	24.948	0.063	0.063	0.000	0.000	0.000	0.000
35	A	113	LEU	0	0.016	-0.001	25.724	0.138	0.138	0.000	0.000	0.000	0.000
36	A	114	GLY	0	0.036	0.030	28.003	-0.029	-0.029	0.000	0.000	0.000	0.000
37	A	115	ASN	0	-0.076	-0.036	25.954	-0.176	-0.176	0.000	0.000	0.000	0.000
38	A	116	ILE	0	-0.061	-0.006	23.982	0.251	0.251	0.000	0.000	0.000	0.000
39	A	117	CYS	0	0.024	0.017	26.603	-0.424	-0.424	0.000	0.000	0.000	0.000
40	A	118	TYR	0	-0.061	-0.058	26.653	0.503	0.503	0.000	0.000	0.000	0.000
41	A	119	ASP	-1	-0.825	-0.926	26.608	10.985	10.985	0.000	0.000	0.000	0.000
42	A	120	SER	0	-0.016	-0.004	23.801	-0.206	-0.206	0.000	0.000	0.000	0.000
43	A	121	HIS	0	0.087	0.020	26.745	0.111	0.111	0.000	0.000	0.000	0.000
44	A	122	SER	0	-0.016	-0.019	23.380	-0.036	-0.036	0.000	0.000	0.000	0.000
45	A	123	LEU	0	-0.001	0.024	22.465	0.126	0.126	0.000	0.000	0.000	0.000
46	A	124	GLN	0	0.065	0.048	25.593	-0.354	-0.354	0.000	0.000	0.000	0.000
47	A	125	ALA	0	0.010	0.017	27.378	-0.181	-0.181	0.000	0.000	0.000	0.000
48	A	126	GLN	0	-0.049	-0.035	23.314	-0.032	-0.032	0.000	0.000	0.000	0.000
49	A	127	LEU	0	-0.002	0.011	26.756	-0.085	-0.085	0.000	0.000	0.000	0.000
50	A	128	ILE	0	-0.025	-0.023	29.097	-0.209	-0.209	0.000	0.000	0.000	0.000
51	A	129	ASN	0	-0.032	-0.026	28.272	-0.426	-0.426	0.000	0.000	0.000	0.000
52	A	130	MET	0	-0.073	-0.025	24.003	0.101	0.101	0.000	0.000	0.000	0.000
53	A	131	GLY	0	0.027	0.026	28.953	-0.081	-0.081	0.000	0.000	0.000	0.000
54	A	132	VAL	0	0.029	0.011	28.695	-0.219	-0.219	0.000	0.000	0.000	0.000
55	A	133	ILE	0	0.065	0.044	31.732	-0.136	-0.136	0.000	0.000	0.000	0.000
56	A	134	PRO	0	0.058	0.028	34.847	-0.160	-0.160	0.000	0.000	0.000	0.000
57	A	135	THR	0	-0.088	-0.046	32.252	-0.221	-0.221	0.000	0.000	0.000	0.000
58	A	136	LEU	0	0.036	0.000	32.742	-0.103	-0.103	0.000	0.000	0.000	0.000
59	A	137	VAL	0	0.012	0.019	35.924	-0.174	-0.174	0.000	0.000	0.000	0.000
60	A	138	LYS	1	0.902	0.957	35.419	-8.375	-8.375	0.000	0.000	0.000	0.000
61	A	139	LEU	0	-0.072	-0.032	33.590	-0.165	-0.165	0.000	0.000	0.000	0.000
62	A	140	LEU	0	0.046	0.023	38.288	-0.095	-0.095	0.000	0.000	0.000	0.000
63	A	141	GLY	0	0.045	0.024	40.857	-0.158	-0.158	0.000	0.000	0.000	0.000
64	A	142	ILE	0	-0.101	-0.048	39.053	-0.127	-0.127	0.000	0.000	0.000	0.000
65	A	143	HIS	0	-0.035	-0.029	37.338	-0.072	-0.072	0.000	0.000	0.000	0.000
66	A	144	CYS	0	0.016	0.029	41.769	-0.063	-0.063	0.000	0.000	0.000	0.000
67	A	145	GLN	0	-0.057	-0.033	43.497	0.006	0.006	0.000	0.000	0.000	0.000
68	A	146	ASN	0	-0.007	0.005	38.921	-0.065	-0.065	0.000	0.000	0.000	0.000
69	A	147	ALA	0	0.048	0.013	41.839	0.095	0.095	0.000	0.000	0.000	0.000
70	A	148	ALA	0	0.043	0.028	37.504	0.059	0.059	0.000	0.000	0.000	0.000
71	A	149	LEU	0	-0.011	-0.014	35.015	0.155	0.155	0.000	0.000	0.000	0.000
72	A	150	THR	0	0.028	0.006	38.007	0.078	0.078	0.000	0.000	0.000	0.000
73	A	151	GLU	-1	-0.859	-0.928	39.257	7.308	7.308	0.000	0.000	0.000	0.000
74	A	152	MET	0	-0.047	0.000	33.660	0.165	0.165	0.000	0.000	0.000	0.000
75	A	153	CYS	0	-0.044	-0.019	35.992	0.176	0.176	0.000	0.000	0.000	0.000
76	A	154	LEU	0	-0.003	0.005	37.544	0.034	0.034	0.000	0.000	0.000	0.000
77	A	155	VAL	0	0.040	0.024	35.025	0.023	0.023	0.000	0.000	0.000	0.000
78	A	156	ALA	0	-0.011	-0.011	33.869	0.123	0.123	0.000	0.000	0.000	0.000
79	A	157	PHE	0	-0.040	-0.049	35.156	0.085	0.085	0.000	0.000	0.000	0.000
80	A	158	GLY	0	0.044	0.029	37.967	-0.039	-0.039	0.000	0.000	0.000	0.000
81	A	159	ASN	0	-0.013	-0.006	33.023	-0.206	-0.206	0.000	0.000	0.000	0.000
82	A	160	LEU	0	-0.022	-0.019	31.803	0.079	0.079	0.000	0.000	0.000	0.000
83	A	161	ALA	0	-0.017	0.016	35.337	-0.002	-0.002	0.000	0.000	0.000	0.000
84	A	162	GLU	-1	-0.956	-0.966	35.617	8.446	8.446	0.000	0.000	0.000	0.000
85	A	163	LEU	0	-0.020	-0.003	32.224	0.002	0.002	0.000	0.000	0.000	0.000
86	A	164	GLU	-1	-0.919	-0.968	36.907	7.328	7.328	0.000	0.000	0.000	0.000
87	A	165	SER	0	-0.011	-0.017	34.428	-0.135	-0.135	0.000	0.000	0.000	0.000
88	A	166	SER	0	-0.011	-0.052	35.526	-0.092	-0.092	0.000	0.000	0.000	0.000
89	A	167	LYS	1	0.814	0.917	37.035	-7.460	-7.460	0.000	0.000	0.000	0.000
90	A	168	GLU	-1	-0.909	-0.953	39.327	7.571	7.571	0.000	0.000	0.000	0.000
91	A	169	GLN	0	-0.052	-0.028	36.048	-0.042	-0.042	0.000	0.000	0.000	0.000
92	A	170	PHE	0	0.011	-0.006	37.764	-0.073	-0.073	0.000	0.000	0.000	0.000
93	A	171	ALA	0	-0.001	0.022	41.023	-0.133	-0.133	0.000	0.000	0.000	0.000
94	A	172	SER	0	-0.015	0.013	41.455	-0.193	-0.193	0.000	0.000	0.000	0.000
95	A	173	THR	0	-0.090	-0.055	39.746	0.037	0.037	0.000	0.000	0.000	0.000
96	A	174	ASN	0	0.029	0.005	43.044	-0.119	-0.119	0.000	0.000	0.000	0.000
97	A	175	ILE	0	0.005	0.009	41.746	-0.114	-0.114	0.000	0.000	0.000	0.000
98	A	176	ALA	0	0.050	0.031	44.454	-0.059	-0.059	0.000	0.000	0.000	0.000
99	A	177	GLU	-1	-0.809	-0.914	47.969	5.879	5.879	0.000	0.000	0.000	0.000
100	A	178	GLU	-1	-0.956	-0.981	44.299	6.491	6.491	0.000	0.000	0.000	0.000
101	A	179	LEU	0	0.037	0.008	43.852	-0.035	-0.035	0.000	0.000	0.000	0.000
102	A	180	VAL	0	-0.006	0.007	47.537	-0.082	-0.082	0.000	0.000	0.000	0.000
103	A	181	LYS	1	0.830	0.910	49.463	-6.109	-6.109	0.000	0.000	0.000	0.000
104	A	182	LEU	0	-0.035	-0.017	45.146	-0.090	-0.090	0.000	0.000	0.000	0.000
105	A	183	PHE	0	0.044	0.017	49.333	-0.082	-0.082	0.000	0.000	0.000	0.000
106	A	184	LYS	1	0.873	0.922	51.347	-5.575	-5.575	0.000	0.000	0.000	0.000
107	A	185	LYS	1	0.880	0.952	48.432	-6.274	-6.274	0.000	0.000	0.000	0.000
108	A	186	GLN	0	-0.040	-0.008	48.904	0.008	0.008	0.000	0.000	0.000	0.000
109	A	187	ILE	0	-0.026	-0.024	52.675	-0.109	-0.109	0.000	0.000	0.000	0.000
110	A	188	GLU	-1	-0.938	-0.963	49.408	6.098	6.098	0.000	0.000	0.000	0.000
111	A	189	HIS	1	0.877	0.942	51.797	-5.835	-5.835	0.000	0.000	0.000	0.000
112	A	190	ASP	-1	-0.782	-0.889	47.893	6.241	6.241	0.000	0.000	0.000	0.000
113	A	191	LYS	1	0.882	0.947	43.671	-6.671	-6.671	0.000	0.000	0.000	0.000
114	A	192	ARG	1	0.863	0.923	47.951	-5.576	-5.576	0.000	0.000	0.000	0.000
115	A	193	GLU	-1	-0.911	-0.951	47.982	6.261	6.261	0.000	0.000	0.000	0.000
116	A	194	MET	0	0.019	0.009	42.932	0.141	0.141	0.000	0.000	0.000	0.000
117	A	195	ILE	0	-0.048	-0.016	44.810	0.105	0.105	0.000	0.000	0.000	0.000
118	A	196	PHE	0	0.001	-0.018	46.818	0.000	0.000	0.000	0.000	0.000	0.000
119	A	197	GLU	-1	-0.923	-0.951	44.042	6.949	6.949	0.000	0.000	0.000	0.000
120	A	198	VAL	0	-0.037	-0.010	41.668	0.155	0.155	0.000	0.000	0.000	0.000
121	A	199	LEU	0	-0.059	-0.049	43.984	0.005	0.005	0.000	0.000	0.000	0.000
122	A	200	ALA	0	-0.007	-0.002	47.156	-0.026	-0.026	0.000	0.000	0.000	0.000
123	A	201	PRO	0	0.069	0.044	42.384	-0.040	-0.040	0.000	0.000	0.000	0.000
124	A	202	LEU	0	0.009	0.003	41.349	0.013	0.013	0.000	0.000	0.000	0.000
125	A	203	ALA	0	-0.021	-0.009	44.680	-0.043	-0.043	0.000	0.000	0.000	0.000
126	A	204	GLU	-1	-0.860	-0.946	44.213	6.885	6.885	0.000	0.000	0.000	0.000
127	A	205	ASN	0	0.002	0.005	44.214	-0.158	-0.158	0.000	0.000	0.000	0.000
128	A	206	ASP	-1	-0.790	-0.901	46.789	6.105	6.105	0.000	0.000	0.000	0.000
129	A	207	ALA	0	0.007	0.009	47.549	-0.121	-0.121	0.000	0.000	0.000	0.000
130	A	208	ILE	0	0.004	0.015	44.390	-0.099	-0.099	0.000	0.000	0.000	0.000
131	A	209	LYS	1	0.801	0.910	48.414	-6.282	-6.282	0.000	0.000	0.000	0.000
132	A	210	LEU	0	-0.021	-0.009	51.752	-0.115	-0.115	0.000	0.000	0.000	0.000
133	A	211	GLN	0	-0.037	-0.045	47.176	-0.038	-0.038	0.000	0.000	0.000	0.000
134	A	212	LEU	0	0.000	0.002	49.070	-0.048	-0.048	0.000	0.000	0.000	0.000
135	A	213	VAL	0	-0.071	-0.030	52.414	-0.098	-0.098	0.000	0.000	0.000	0.000
136	A	214	GLU	-1	-0.833	-0.896	54.630	5.241	5.241	0.000	0.000	0.000	0.000
137	A	215	ALA	0	-0.028	-0.001	52.406	-0.048	-0.048	0.000	0.000	0.000	0.000
138	A	216	GLY	0	0.043	0.019	54.506	0.003	0.003	0.000	0.000	0.000	0.000
139	A	217	LEU	0	-0.047	-0.025	52.109	-0.041	-0.041	0.000	0.000	0.000	0.000
140	A	218	VAL	0	0.038	0.003	55.684	-0.031	-0.031	0.000	0.000	0.000	0.000
141	A	219	GLU	-1	-0.868	-0.932	58.741	5.180	5.180	0.000	0.000	0.000	0.000
142	A	220	CYS	0	0.015	0.025	56.823	-0.012	-0.012	0.000	0.000	0.000	0.000
143	A	221	LEU	0	0.037	0.018	54.840	-0.025	-0.025	0.000	0.000	0.000	0.000
144	A	222	LEU	0	-0.065	-0.041	58.866	-0.073	-0.073	0.000	0.000	0.000	0.000
145	A	223	GLU	-1	-0.969	-0.981	61.697	4.953	4.953	0.000	0.000	0.000	0.000
146	A	224	ILE	0	0.004	0.006	56.759	-0.047	-0.047	0.000	0.000	0.000	0.000
147	A	225	VAL	0	-0.016	-0.007	61.048	-0.042	-0.042	0.000	0.000	0.000	0.000
148	A	226	GLN	0	-0.017	-0.036	63.082	-0.032	-0.032	0.000	0.000	0.000	0.000
149	A	227	GLN	0	-0.031	-0.002	62.827	-0.107	-0.107	0.000	0.000	0.000	0.000
150	A	228	LYS	1	0.757	0.879	58.463	-5.316	-5.316	0.000	0.000	0.000	0.000
151	A	229	VAL	0	-0.023	-0.013	64.255	0.016	0.016	0.000	0.000	0.000	0.000
152	A	230	ASP	-1	-0.967	-0.988	66.964	4.439	4.439	0.000	0.000	0.000	0.000
153	A	231	SER	0	-0.069	-0.041	64.336	-0.050	-0.050	0.000	0.000	0.000	0.000
154	A	232	ASP	-1	-0.885	-0.950	65.395	4.683	4.683	0.000	0.000	0.000	0.000
155	A	233	LYS	1	0.775	0.880	61.457	-4.889	-4.889	0.000	0.000	0.000	0.000
156	A	234	GLU	-1	-0.868	-0.935	57.108	5.516	5.516	0.000	0.000	0.000	0.000
157	A	235	ASP	-1	-0.844	-0.936	55.325	5.681	5.681	0.000	0.000	0.000	0.000
158	A	236	ASP	-1	-0.805	-0.864	57.592	5.103	5.103	0.000	0.000	0.000	0.000
159	A	237	ILE	0	0.032	0.009	59.739	0.011	0.011	0.000	0.000	0.000	0.000
160	A	238	THR	0	0.009	0.006	54.977	0.040	0.040	0.000	0.000	0.000	0.000
161	A	239	GLU	-1	-0.834	-0.925	55.107	5.597	5.597	0.000	0.000	0.000	0.000
162	A	240	LEU	0	-0.018	0.008	56.888	0.014	0.014	0.000	0.000	0.000	0.000
163	A	241	LYS	1	0.788	0.894	56.271	-5.527	-5.527	0.000	0.000	0.000	0.000
164	A	242	THR	0	0.008	-0.001	51.953	0.041	0.041	0.000	0.000	0.000	0.000
165	A	243	GLY	0	0.017	0.007	54.915	0.048	0.048	0.000	0.000	0.000	0.000
166	A	244	SER	0	-0.036	-0.054	56.831	-0.014	-0.014	0.000	0.000	0.000	0.000
167	A	245	ASP	-1	-0.798	-0.877	54.858	5.528	5.528	0.000	0.000	0.000	0.000
168	A	246	LEU	0	0.000	0.013	51.207	0.036	0.036	0.000	0.000	0.000	0.000
169	A	247	MET	0	-0.024	-0.016	54.434	-0.030	-0.030	0.000	0.000	0.000	0.000
170	A	248	VAL	0	-0.004	-0.011	57.257	-0.033	-0.033	0.000	0.000	0.000	0.000
171	A	249	LEU	0	0.011	0.017	49.595	-0.025	-0.025	0.000	0.000	0.000	0.000
172	A	250	LEU	0	0.006	0.002	53.032	0.021	0.021	0.000	0.000	0.000	0.000
173	A	251	LEU	0	-0.042	-0.005	55.206	-0.031	-0.031	0.000	0.000	0.000	0.000
174	A	252	LEU	0	-0.021	-0.013	52.968	-0.074	-0.074	0.000	0.000	0.000	0.000
175	A	253	GLY	0	0.062	0.051	54.038	0.039	0.039	0.000	0.000	0.000	0.000
176	A	254	ASP	-1	-0.840	-0.916	54.612	5.366	5.366	0.000	0.000	0.000	0.000
177	A	255	GLU	-1	-0.913	-0.957	54.323	5.644	5.644	0.000	0.000	0.000	0.000
178	A	256	SER	0	-0.009	-0.028	55.024	-0.066	-0.066	0.000	0.000	0.000	0.000
179	A	257	MET	0	-0.050	0.016	56.976	-0.145	-0.145	0.000	0.000	0.000	0.000
180	A	258	GLN	0	0.044	0.003	59.690	-0.081	-0.081	0.000	0.000	0.000	0.000
181	A	259	LYS	1	0.789	0.873	59.049	-5.321	-5.321	0.000	0.000	0.000	0.000
182	A	260	LEU	0	-0.018	-0.014	58.592	-0.090	-0.090	0.000	0.000	0.000	0.000
183	A	261	PHE	0	-0.016	-0.001	62.508	-0.092	-0.092	0.000	0.000	0.000	0.000
184	A	262	GLU	-1	-0.844	-0.911	65.044	4.541	4.541	0.000	0.000	0.000	0.000
185	A	263	GLY	0	-0.042	-0.026	66.793	-0.080	-0.080	0.000	0.000	0.000	0.000
186	A	264	GLY	0	0.035	0.020	68.989	-0.072	-0.072	0.000	0.000	0.000	0.000
187	A	265	LYS	1	0.780	0.867	70.040	-4.567	-4.567	0.000	0.000	0.000	0.000
188	A	266	GLY	0	0.047	0.054	66.884	-0.007	-0.007	0.000	0.000	0.000	0.000
189	A	267	SER	0	0.014	-0.019	65.563	-0.039	-0.039	0.000	0.000	0.000	0.000
190	A	268	VAL	0	0.028	0.022	61.983	-0.037	-0.037	0.000	0.000	0.000	0.000
191	A	269	PHE	0	0.047	0.019	65.409	-0.020	-0.020	0.000	0.000	0.000	0.000
192	A	270	GLN	0	-0.025	-0.032	67.920	-0.097	-0.097	0.000	0.000	0.000	0.000
193	A	271	ARG	1	0.906	0.971	66.457	-4.718	-4.718	0.000	0.000	0.000	0.000
194	A	272	VAL	0	0.042	0.033	65.442	-0.034	-0.034	0.000	0.000	0.000	0.000
195	A	273	LEU	0	-0.020	-0.003	68.408	-0.035	-0.035	0.000	0.000	0.000	0.000
196	A	274	SER	0	-0.064	-0.041	71.348	-0.083	-0.083	0.000	0.000	0.000	0.000
197	A	275	TRP	0	-0.025	-0.029	62.607	0.001	0.001	0.000	0.000	0.000	0.000
198	A	276	ILE	0	0.023	0.039	68.981	-0.003	-0.003	0.000	0.000	0.000	0.000
199	A	277	PRO	0	-0.013	-0.003	70.965	-0.012	-0.012	0.000	0.000	0.000	0.000
200	A	278	SER	0	-0.040	-0.006	70.193	-0.032	-0.032	0.000	0.000	0.000	0.000
201	A	279	ASN	0	0.063	0.029	72.359	0.010	0.010	0.000	0.000	0.000	0.000
202	A	280	ASN	0	0.073	0.041	65.450	0.070	0.070	0.000	0.000	0.000	0.000
203	A	281	HIS	0	0.107	0.040	66.222	0.080	0.080	0.000	0.000	0.000	0.000
204	A	282	GLN	0	0.026	0.018	59.312	0.016	0.016	0.000	0.000	0.000	0.000
205	A	283	LEU	0	0.030	0.007	63.472	0.040	0.040	0.000	0.000	0.000	0.000
206	A	284	GLN	0	-0.027	-0.013	65.664	0.025	0.025	0.000	0.000	0.000	0.000
207	A	285	LEU	0	-0.022	-0.005	60.451	-0.008	-0.008	0.000	0.000	0.000	0.000
208	A	286	ALA	0	0.018	0.004	61.710	0.019	0.019	0.000	0.000	0.000	0.000
209	A	287	GLY	0	0.024	-0.004	62.805	0.017	0.017	0.000	0.000	0.000	0.000
210	A	288	ALA	0	0.029	-0.002	66.011	-0.017	-0.017	0.000	0.000	0.000	0.000
211	A	289	LEU	0	0.009	-0.002	59.386	-0.004	-0.004	0.000	0.000	0.000	0.000
212	A	290	ALA	0	0.009	0.015	62.315	0.048	0.048	0.000	0.000	0.000	0.000
213	A	291	ILE	0	0.004	0.001	63.360	-0.005	-0.005	0.000	0.000	0.000	0.000
214	A	292	ALA	0	-0.009	-0.014	63.114	-0.011	-0.011	0.000	0.000	0.000	0.000
215	A	293	ASN	0	-0.069	-0.037	59.288	0.048	0.048	0.000	0.000	0.000	0.000
216	A	294	PHE	0	0.079	0.019	61.759	0.028	0.028	0.000	0.000	0.000	0.000
217	A	295	ALA	0	-0.047	-0.024	64.226	-0.036	-0.036	0.000	0.000	0.000	0.000
218	A	296	ARG	1	0.799	0.870	57.757	-5.379	-5.379	0.000	0.000	0.000	0.000
219	A	297	ASN	0	0.017	0.020	63.004	-0.029	-0.029	0.000	0.000	0.000	0.000
220	A	298	ASP	-1	-0.827	-0.924	65.543	4.524	4.524	0.000	0.000	0.000	0.000
221	A	299	ALA	0	0.006	0.004	68.698	-0.061	-0.061	0.000	0.000	0.000	0.000
222	A	300	ASN	0	0.013	0.005	64.594	-0.103	-0.103	0.000	0.000	0.000	0.000
223	A	301	CYS	0	-0.049	-0.008	67.865	-0.041	-0.041	0.000	0.000	0.000	0.000
224	A	302	ILE	0	-0.015	-0.001	70.394	-0.059	-0.059	0.000	0.000	0.000	0.000
225	A	303	HIS	0	-0.002	0.033	71.787	-0.032	-0.032	0.000	0.000	0.000	0.000
226	A	304	MET	0	-0.004	0.004	67.445	-0.044	-0.044	0.000	0.000	0.000	0.000
227	A	305	VAL	0	-0.026	-0.019	72.985	-0.043	-0.043	0.000	0.000	0.000	0.000
228	A	306	ASP	-1	-0.836	-0.900	75.574	3.982	3.982	0.000	0.000	0.000	0.000
229	A	307	ASN	0	-0.118	-0.065	75.381	-0.070	-0.070	0.000	0.000	0.000	0.000
230	A	308	GLY	0	0.026	0.026	77.450	-0.001	-0.001	0.000	0.000	0.000	0.000
231	A	309	ILE	0	-0.027	-0.023	71.230	0.004	0.004	0.000	0.000	0.000	0.000
232	A	310	VAL	0	0.001	-0.008	74.396	0.039	0.039	0.000	0.000	0.000	0.000
233	A	311	GLU	-1	-0.825	-0.930	75.727	4.017	4.017	0.000	0.000	0.000	0.000
234	A	312	LYS	1	0.965	0.997	74.404	-4.144	-4.144	0.000	0.000	0.000	0.000
235	A	313	LEU	0	-0.033	-0.016	69.749	0.036	0.036	0.000	0.000	0.000	0.000
236	A	314	MET	0	-0.004	0.020	73.621	0.036	0.036	0.000	0.000	0.000	0.000
237	A	315	ASP	-1	-0.857	-0.919	76.554	4.020	4.020	0.000	0.000	0.000	0.000
238	A	316	LEU	0	-0.139	-0.074	69.390	0.009	0.009	0.000	0.000	0.000	0.000
239	A	317	LEU	0	-0.016	-0.023	70.924	0.028	0.028	0.000	0.000	0.000	0.000
240	A	318	ASP	-1	-0.816	-0.911	74.097	4.023	4.023	0.000	0.000	0.000	0.000
241	A	319	ARG	1	0.792	0.906	73.619	-4.292	-4.292	0.000	0.000	0.000	0.000
242	A	320	HIS	0	0.013	0.016	69.540	0.051	0.051	0.000	0.000	0.000	0.000
243	A	321	VAL	0	0.034	0.017	73.256	0.050	0.050	0.000	0.000	0.000	0.000
244	A	322	GLU	-1	-0.919	-0.938	75.394	4.233	4.233	0.000	0.000	0.000	0.000
245	A	323	ASP	-1	-0.957	-0.990	73.448	4.276	4.276	0.000	0.000	0.000	0.000
246	A	324	GLY	0	-0.017	0.009	71.408	0.031	0.031	0.000	0.000	0.000	0.000
247	A	325	ASN	0	-0.013	-0.023	64.657	0.111	0.111	0.000	0.000	0.000	0.000
248	A	326	VAL	0	0.031	0.006	64.301	-0.010	-0.010	0.000	0.000	0.000	0.000
249	A	327	THR	0	0.019	-0.001	60.786	0.044	0.044	0.000	0.000	0.000	0.000
250	A	328	VAL	0	-0.021	-0.003	63.557	0.030	0.030	0.000	0.000	0.000	0.000
251	A	329	GLN	0	0.003	-0.003	66.428	0.028	0.028	0.000	0.000	0.000	0.000
252	A	330	HIS	0	0.045	0.030	60.281	-0.018	-0.018	0.000	0.000	0.000	0.000
253	A	331	ALA	0	0.014	0.034	63.419	0.006	0.006	0.000	0.000	0.000	0.000
254	A	332	ALA	0	0.043	0.016	64.758	-0.010	-0.010	0.000	0.000	0.000	0.000
255	A	333	LEU	0	0.018	0.002	67.904	-0.035	-0.035	0.000	0.000	0.000	0.000
256	A	334	SER	0	-0.060	-0.046	63.642	0.024	0.024	0.000	0.000	0.000	0.000
257	A	335	ALA	0	-0.013	-0.001	65.693	0.011	0.011	0.000	0.000	0.000	0.000
258	A	336	LEU	0	0.015	0.011	67.277	-0.028	-0.028	0.000	0.000	0.000	0.000
259	A	337	ARG	1	0.932	0.973	64.351	-4.917	-4.917	0.000	0.000	0.000	0.000
260	A	338	ASN	0	-0.055	-0.040	62.749	-0.015	-0.015	0.000	0.000	0.000	0.000
261	A	339	LEU	0	0.045	0.021	67.121	-0.020	-0.020	0.000	0.000	0.000	0.000
262	A	340	ALA	0	0.028	0.013	70.422	-0.060	-0.060	0.000	0.000	0.000	0.000
263	A	341	ILE	0	-0.030	-0.003	66.120	-0.038	-0.038	0.000	0.000	0.000	0.000
264	A	342	PRO	0	0.037	0.023	69.984	-0.035	-0.035	0.000	0.000	0.000	0.000
265	A	343	VAL	0	0.018	-0.003	72.371	-0.052	-0.052	0.000	0.000	0.000	0.000
266	A	344	ILE	0	-0.012	-0.009	75.645	-0.047	-0.047	0.000	0.000	0.000	0.000
267	A	345	ASN	0	0.012	-0.023	72.743	-0.093	-0.093	0.000	0.000	0.000	0.000
268	A	346	LYS	1	0.806	0.925	72.518	-4.384	-4.384	0.000	0.000	0.000	0.000
269	A	347	ALA	0	0.038	0.009	77.455	-0.024	-0.024	0.000	0.000	0.000	0.000
270	A	348	LYS	1	0.817	0.915	77.997	-4.070	-4.070	0.000	0.000	0.000	0.000
271	A	349	MET	0	-0.010	0.003	73.127	-0.007	-0.007	0.000	0.000	0.000	0.000
272	A	350	LEU	0	-0.049	-0.032	78.759	-0.019	-0.019	0.000	0.000	0.000	0.000
273	A	351	SER	0	-0.041	-0.032	81.133	-0.047	-0.047	0.000	0.000	0.000	0.000
274	A	352	ALA	0	-0.026	-0.001	80.363	-0.038	-0.038	0.000	0.000	0.000	0.000
275	A	353	GLY	0	0.037	0.035	82.428	-0.007	-0.007	0.000	0.000	0.000	0.000
276	A	354	VAL	0	0.017	-0.016	75.684	0.022	0.022	0.000	0.000	0.000	0.000
277	A	355	THR	0	-0.029	-0.032	77.803	0.060	0.060	0.000	0.000	0.000	0.000
278	A	356	GLU	-1	-0.904	-0.949	79.099	3.860	3.860	0.000	0.000	0.000	0.000
279	A	357	ALA	0	0.048	0.028	77.309	0.009	0.009	0.000	0.000	0.000	0.000
280	A	358	VAL	0	-0.010	-0.010	73.387	0.047	0.047	0.000	0.000	0.000	0.000
281	A	359	LEU	0	-0.017	-0.020	75.181	0.042	0.042	0.000	0.000	0.000	0.000
282	A	360	LYS	1	0.793	0.911	77.447	-3.970	-3.970	0.000	0.000	0.000	0.000
283	A	361	PHE	0	-0.018	-0.013	72.211	0.031	0.031	0.000	0.000	0.000	0.000
284	A	362	LEU	0	-0.030	-0.013	73.075	0.062	0.062	0.000	0.000	0.000	0.000
285	A	363	LYS	1	0.892	0.941	74.244	-4.183	-4.183	0.000	0.000	0.000	0.000
286	A	364	SER	0	0.007	0.012	69.158	0.043	0.043	0.000	0.000	0.000	0.000
287	A	365	GLU	-1	-0.796	-0.884	68.811	4.485	4.485	0.000	0.000	0.000	0.000
288	A	366	MET	0	-0.018	-0.003	63.603	0.080	0.080	0.000	0.000	0.000	0.000
289	A	367	PRO	0	0.083	0.035	62.632	-0.026	-0.026	0.000	0.000	0.000	0.000
290	A	368	PRO	0	-0.006	-0.005	60.807	-0.032	-0.032	0.000	0.000	0.000	0.000
291	A	369	VAL	0	0.006	0.005	63.328	-0.018	-0.018	0.000	0.000	0.000	0.000
292	A	370	GLN	0	0.008	-0.001	66.848	-0.001	-0.001	0.000	0.000	0.000	0.000
293	A	371	PHE	0	-0.006	-0.008	61.180	-0.035	-0.035	0.000	0.000	0.000	0.000
294	A	372	LYS	1	0.857	0.919	61.143	-5.127	-5.127	0.000	0.000	0.000	0.000
295	A	373	LEU	0	0.007	0.030	66.884	-0.048	-0.048	0.000	0.000	0.000	0.000
296	A	374	LEU	0	0.005	-0.001	68.570	-0.060	-0.060	0.000	0.000	0.000	0.000
297	A	375	GLY	0	0.027	0.010	67.776	-0.038	-0.038	0.000	0.000	0.000	0.000
298	A	376	THR	0	-0.047	-0.044	68.772	-0.026	-0.026	0.000	0.000	0.000	0.000
299	A	377	LEU	0	0.013	0.004	71.159	-0.051	-0.051	0.000	0.000	0.000	0.000
300	A	378	ARG	1	0.868	0.920	66.429	-4.732	-4.732	0.000	0.000	0.000	0.000
301	A	379	MET	0	-0.059	-0.021	68.853	-0.012	-0.012	0.000	0.000	0.000	0.000
302	A	380	LEU	0	0.045	0.023	72.237	-0.042	-0.042	0.000	0.000	0.000	0.000
303	A	381	ILE	0	-0.015	-0.005	75.682	-0.065	-0.065	0.000	0.000	0.000	0.000
304	A	382	ASP	-1	-0.941	-0.963	72.834	4.335	4.335	0.000	0.000	0.000	0.000
305	A	383	ALA	0	-0.028	-0.029	75.623	-0.003	-0.003	0.000	0.000	0.000	0.000
306	A	384	GLN	0	-0.015	0.007	78.636	-0.023	-0.023	0.000	0.000	0.000	0.000
307	A	385	ALA	0	0.042	0.016	81.143	0.005	0.005	0.000	0.000	0.000	0.000
308	A	386	GLU	-1	-0.863	-0.936	83.706	3.662	3.662	0.000	0.000	0.000	0.000
309	A	387	ALA	0	0.016	0.023	81.096	-0.013	-0.013	0.000	0.000	0.000	0.000
310	A	388	ALA	0	-0.007	-0.018	80.430	0.014	0.014	0.000	0.000	0.000	0.000
311	A	389	GLU	-1	-0.806	-0.880	81.520	3.616	3.616	0.000	0.000	0.000	0.000
312	A	390	GLN	0	-0.077	-0.050	84.756	-0.026	-0.026	0.000	0.000	0.000	0.000
313	A	391	LEU	0	-0.026	-0.017	78.527	-0.001	-0.001	0.000	0.000	0.000	0.000
314	A	392	GLY	0	0.037	0.006	81.567	0.020	0.020	0.000	0.000	0.000	0.000
315	A	393	LYS	1	0.856	0.912	82.504	-3.606	-3.606	0.000	0.000	0.000	0.000
316	A	394	ASN	0	-0.025	0.014	82.436	-0.036	-0.036	0.000	0.000	0.000	0.000
317	A	395	VAL	0	0.080	0.025	82.557	0.048	0.048	0.000	0.000	0.000	0.000
318	A	396	LYS	1	0.883	0.940	79.544	-3.956	-3.956	0.000	0.000	0.000	0.000
319	A	397	LEU	0	0.002	0.003	77.664	0.059	0.059	0.000	0.000	0.000	0.000
320	A	398	VAL	0	0.021	0.001	77.853	0.066	0.066	0.000	0.000	0.000	0.000
321	A	399	GLU	-1	-0.863	-0.925	78.291	3.932	3.932	0.000	0.000	0.000	0.000
322	A	400	ARG	1	0.743	0.853	72.784	-4.324	-4.324	0.000	0.000	0.000	0.000
323	A	401	LEU	0	-0.006	-0.004	73.623	0.067	0.067	0.000	0.000	0.000	0.000
324	A	402	VAL	0	-0.019	-0.012	73.464	0.075	0.075	0.000	0.000	0.000	0.000
325	A	403	GLU	-1	-0.846	-0.910	73.192	4.325	4.325	0.000	0.000	0.000	0.000
326	A	404	TRP	0	-0.011	-0.019	69.882	0.051	0.051	0.000	0.000	0.000	0.000
327	A	405	CYS	0	-0.109	-0.041	69.094	0.071	0.071	0.000	0.000	0.000	0.000
328	A	406	GLU	-1	-0.865	-0.931	69.392	4.367	4.367	0.000	0.000	0.000	0.000
329	A	407	ALA	0	-0.006	0.009	66.713	0.038	0.038	0.000	0.000	0.000	0.000
330	A	408	LYS	1	0.948	0.951	63.638	-4.886	-4.886	0.000	0.000	0.000	0.000
331	A	409	ASP	-1	-0.906	-0.947	60.802	5.199	5.199	0.000	0.000	0.000	0.000
332	A	410	HIS	0	-0.007	0.003	60.275	0.125	0.125	0.000	0.000	0.000	0.000
333	A	411	ALA	0	0.045	0.018	59.534	-0.080	-0.080	0.000	0.000	0.000	0.000
334	A	412	GLY	0	0.016	0.007	61.023	-0.059	-0.059	0.000	0.000	0.000	0.000
335	A	413	VAL	0	0.012	0.003	62.318	-0.055	-0.055	0.000	0.000	0.000	0.000
336	A	414	MET	0	0.037	0.042	63.434	-0.094	-0.094	0.000	0.000	0.000	0.000
337	A	415	GLY	0	0.004	0.005	64.897	-0.076	-0.076	0.000	0.000	0.000	0.000
338	A	416	GLU	-1	-0.827	-0.918	65.890	4.719	4.719	0.000	0.000	0.000	0.000
339	A	417	SER	0	0.014	0.007	67.632	-0.094	-0.094	0.000	0.000	0.000	0.000
340	A	418	ASN	0	-0.012	-0.034	68.588	-0.123	-0.123	0.000	0.000	0.000	0.000
341	A	419	ARG	1	0.831	0.882	65.241	-4.826	-4.826	0.000	0.000	0.000	0.000
342	A	420	LEU	0	-0.031	0.000	70.705	-0.059	-0.059	0.000	0.000	0.000	0.000
343	A	421	LEU	0	0.028	0.012	73.324	-0.076	-0.076	0.000	0.000	0.000	0.000
344	A	422	SER	0	0.032	0.005	73.261	-0.063	-0.063	0.000	0.000	0.000	0.000
345	A	423	ALA	0	-0.051	-0.030	73.755	-0.060	-0.060	0.000	0.000	0.000	0.000
346	A	424	LEU	0	0.034	0.014	75.752	-0.057	-0.057	0.000	0.000	0.000	0.000
347	A	425	ILE	0	0.028	0.039	78.637	-0.070	-0.070	0.000	0.000	0.000	0.000
348	A	426	ARG	1	0.840	0.921	72.170	-4.407	-4.407	0.000	0.000	0.000	0.000
349	A	427	HIS	1	0.810	0.906	74.740	-4.234	-4.234	0.000	0.000	0.000	0.000
350	A	428	SER	0	0.019	-0.002	80.297	-0.052	-0.052	0.000	0.000	0.000	0.000
351	A	429	LYS	1	0.847	0.925	81.388	-3.961	-3.961	0.000	0.000	0.000	0.000
352	A	430	SER	0	0.004	-0.005	84.699	-0.053	-0.053	0.000	0.000	0.000	0.000
353	A	431	LYS	1	0.884	0.912	86.294	-3.488	-3.488	0.000	0.000	0.000	0.000
354	A	432	ASP	-1	-0.844	-0.910	88.202	3.534	3.534	0.000	0.000	0.000	0.000
355	A	433	VAL	0	-0.019	0.018	82.753	0.015	0.015	0.000	0.000	0.000	0.000
356	A	434	ILE	0	-0.006	0.001	83.369	0.037	0.037	0.000	0.000	0.000	0.000
357	A	435	LYS	1	0.829	0.918	84.561	-3.534	-3.534	0.000	0.000	0.000	0.000
358	A	436	THR	0	-0.001	-0.005	83.849	-0.002	-0.002	0.000	0.000	0.000	0.000
359	A	437	ILE	0	0.002	0.012	79.529	0.035	0.035	0.000	0.000	0.000	0.000
360	A	438	VAL	0	-0.034	-0.022	81.598	0.043	0.043	0.000	0.000	0.000	0.000
361	A	439	GLN	0	-0.047	-0.024	83.590	-0.008	-0.008	0.000	0.000	0.000	0.000
362	A	440	SER	0	-0.011	-0.007	80.992	-0.003	-0.003	0.000	0.000	0.000	0.000
363	A	441	GLY	0	0.027	0.025	79.755	0.043	0.043	0.000	0.000	0.000	0.000
364	A	442	GLY	0	-0.018	-0.024	77.454	0.060	0.060	0.000	0.000	0.000	0.000
365	A	443	ILE	0	0.007	0.002	76.893	0.058	0.058	0.000	0.000	0.000	0.000
366	A	444	LYS	1	0.900	0.953	74.948	-4.195	-4.195	0.000	0.000	0.000	0.000
367	A	445	HIS	0	-0.001	0.015	72.728	0.072	0.072	0.000	0.000	0.000	0.000
368	A	446	LEU	0	0.032	0.013	72.298	0.066	0.066	0.000	0.000	0.000	0.000
369	A	447	VAL	0	-0.011	-0.014	73.342	0.039	0.039	0.000	0.000	0.000	0.000
370	A	448	THR	0	-0.040	-0.019	69.419	0.056	0.056	0.000	0.000	0.000	0.000
371	A	449	MET	0	-0.069	0.000	68.657	0.057	0.057	0.000	0.000	0.000	0.000
372	A	450	ALA	0	0.020	-0.001	68.596	0.062	0.062	0.000	0.000	0.000	0.000
373	A	451	THR	0	-0.096	-0.048	67.074	0.030	0.030	0.000	0.000	0.000	0.000
374	A	452	SER	0	-0.006	0.001	64.508	0.112	0.112	0.000	0.000	0.000	0.000
375	A	453	GLU	-1	-0.841	-0.926	57.919	5.453	5.453	0.000	0.000	0.000	0.000
376	A	454	HIS	0	-0.060	-0.022	58.359	0.004	0.004	0.000	0.000	0.000	0.000
377	A	455	VAL	0	0.062	0.011	62.596	-0.089	-0.089	0.000	0.000	0.000	0.000
378	A	456	ILE	0	-0.021	-0.017	63.034	-0.083	-0.083	0.000	0.000	0.000	0.000
379	A	457	MET	0	0.010	0.004	65.033	-0.050	-0.050	0.000	0.000	0.000	0.000
380	A	458	GLN	0	0.026	0.022	64.902	-0.136	-0.136	0.000	0.000	0.000	0.000
381	A	459	ASN	0	-0.002	-0.013	68.810	-0.102	-0.102	0.000	0.000	0.000	0.000
382	A	460	GLU	-1	-0.763	-0.853	69.566	4.514	4.514	0.000	0.000	0.000	0.000
383	A	461	ALA	0	0.044	0.035	71.484	-0.081	-0.081	0.000	0.000	0.000	0.000
384	A	462	LEU	0	-0.011	-0.005	72.299	-0.072	-0.072	0.000	0.000	0.000	0.000
385	A	463	VAL	0	-0.006	0.005	75.116	-0.073	-0.073	0.000	0.000	0.000	0.000
386	A	464	ALA	0	-0.025	-0.012	76.389	-0.067	-0.067	0.000	0.000	0.000	0.000
387	A	465	LEU	0	0.035	0.007	75.576	-0.062	-0.062	0.000	0.000	0.000	0.000
388	A	466	ALA	0	0.006	-0.002	79.119	-0.058	-0.058	0.000	0.000	0.000	0.000
389	A	467	LEU	0	-0.043	-0.027	80.252	-0.058	-0.058	0.000	0.000	0.000	0.000
390	A	468	ILE	0	0.012	0.011	81.261	-0.054	-0.054	0.000	0.000	0.000	0.000
391	A	469	ALA	0	-0.019	-0.002	83.288	-0.049	-0.049	0.000	0.000	0.000	0.000
392	A	470	ALA	0	-0.002	-0.009	85.062	-0.050	-0.050	0.000	0.000	0.000	0.000
393	A	471	LEU	0	-0.048	-0.020	86.270	-0.055	-0.055	0.000	0.000	0.000	0.000
394	A	472	GLU	-1	-0.831	-0.921	87.132	3.503	3.503	0.000	0.000	0.000	0.000
395	A	473	LEU	0	0.065	0.053	85.815	0.024	0.024	0.000	0.000	0.000	0.000
396	A	474	GLY	0	-0.006	0.002	88.059	0.010	0.010	0.000	0.000	0.000	0.000
397	A	475	THR	0	-0.050	-0.044	88.987	0.023	0.023	0.000	0.000	0.000	0.000
398	A	476	ALA	0	0.019	0.016	84.095	0.025	0.025	0.000	0.000	0.000	0.000
399	A	477	GLU	-1	-0.795	-0.888	84.792	3.662	3.662	0.000	0.000	0.000	0.000
400	A	478	LYS	1	0.925	0.961	85.130	-3.740	-3.740	0.000	0.000	0.000	0.000
401	A	479	ASP	-1	-0.855	-0.926	81.316	3.926	3.926	0.000	0.000	0.000	0.000
402	A	480	LEU	0	-0.012	-0.022	80.098	0.067	0.067	0.000	0.000	0.000	0.000
403	A	481	GLU	-1	-0.884	-0.929	80.464	3.926	3.926	0.000	0.000	0.000	0.000
404	A	482	SER	0	-0.044	-0.027	80.393	0.045	0.045	0.000	0.000	0.000	0.000
405	A	483	ALA	0	-0.028	-0.019	76.390	0.053	0.053	0.000	0.000	0.000	0.000
406	A	484	LYS	1	0.810	0.919	75.643	-3.983	-3.983	0.000	0.000	0.000	0.000
407	A	485	LEU	0	0.033	0.023	75.774	0.050	0.050	0.000	0.000	0.000	0.000
408	A	486	VAL	0	0.058	0.028	76.339	0.054	0.054	0.000	0.000	0.000	0.000
409	A	487	GLN	0	0.031	0.025	74.163	0.023	0.023	0.000	0.000	0.000	0.000
410	A	488	ILE	0	-0.067	-0.036	71.249	0.071	0.071	0.000	0.000	0.000	0.000
411	A	489	LEU	0	-0.002	-0.038	72.434	0.058	0.058	0.000	0.000	0.000	0.000
412	A	490	HIS	0	-0.049	0.000	73.173	0.091	0.091	0.000	0.000	0.000	0.000
413	A	491	ARG	1	0.904	0.981	66.219	-4.683	-4.683	0.000	0.000	0.000	0.000
414	A	492	LEU	0	-0.117	-0.061	68.474	0.086	0.086	0.000	0.000	0.000	0.000
415	A	500	PRO	0	0.048	-0.003	64.517	0.003	0.003	0.000	0.000	0.000	0.000
416	A	501	GLU	-1	-0.868	-0.937	65.864	4.692	4.692	0.000	0.000	0.000	0.000
417	A	502	ILE	0	0.064	0.012	67.674	-0.076	-0.076	0.000	0.000	0.000	0.000
418	A	503	LYN	0	-0.055	-0.003	64.409	-0.063	-0.063	0.000	0.000	0.000	0.000
419	A	504	TYR	0	0.048	0.047	70.765	-0.044	-0.044	0.000	0.000	0.000	0.000
420	A	505	ASN	0	-0.040	-0.023	73.484	-0.100	-0.100	0.000	0.000	0.000	0.000
421	A	506	SER	0	-0.005	-0.020	73.455	-0.067	-0.067	0.000	0.000	0.000	0.000
422	A	507	MET	0	0.029	0.023	75.740	-0.072	-0.072	0.000	0.000	0.000	0.000
423	A	508	VAL	0	-0.026	-0.020	78.366	-0.059	-0.059	0.000	0.000	0.000	0.000
424	A	509	LEU	0	-0.041	-0.007	77.113	-0.049	-0.049	0.000	0.000	0.000	0.000
425	A	510	ILE	0	0.050	0.021	78.528	-0.039	-0.039	0.000	0.000	0.000	0.000
426	A	511	CYS	0	-0.037	-0.011	81.455	-0.055	-0.055	0.000	0.000	0.000	0.000
427	A	512	ALA	0	-0.063	-0.023	83.749	-0.053	-0.053	0.000	0.000	0.000	0.000
428	A	513	LEU	0	-0.013	-0.022	80.814	-0.034	-0.034	0.000	0.000	0.000	0.000
429	A	514	MET	0	-0.027	0.002	84.965	-0.037	-0.037	0.000	0.000	0.000	0.000
430	A	515	GLY	0	-0.054	-0.006	87.162	-0.036	-0.036	0.000	0.000	0.000	0.000
431	A	516	SER	0	-0.050	-0.062	87.509	-0.010	-0.010	0.000	0.000	0.000	0.000
432	A	517	GLU	-1	-0.978	-0.968	89.523	3.432	3.432	0.000	0.000	0.000	0.000
433	A	518	CYS	0	-0.049	-0.033	87.555	0.008	0.008	0.000	0.000	0.000	0.000
434	A	519	LEU	0	-0.044	-0.014	82.311	0.030	0.030	0.000	0.000	0.000	0.000
435	A	520	HIS	0	0.095	0.062	86.205	0.031	0.031	0.000	0.000	0.000	0.000
436	A	521	LYS	1	0.775	0.893	84.589	-3.673	-3.673	0.000	0.000	0.000	0.000
437	A	522	GLU	-1	-0.753	-0.910	82.810	3.924	3.924	0.000	0.000	0.000	0.000
438	A	523	VAL	0	0.018	0.023	82.957	0.044	0.044	0.000	0.000	0.000	0.000
439	A	524	GLN	0	-0.022	-0.042	83.073	-0.005	-0.005	0.000	0.000	0.000	0.000
440	A	525	ASP	-1	-0.871	-0.932	78.043	4.185	4.185	0.000	0.000	0.000	0.000
441	A	526	LEU	0	-0.035	-0.022	78.276	0.053	0.053	0.000	0.000	0.000	0.000
442	A	527	ALA	0	0.081	0.044	78.853	0.039	0.039	0.000	0.000	0.000	0.000
443	A	528	PHE	0	0.004	-0.011	79.877	0.023	0.023	0.000	0.000	0.000	0.000
444	A	529	LEU	0	-0.035	-0.017	78.084	-0.005	-0.005	0.000	0.000	0.000	0.000
445	A	530	ASP	-1	-0.809	-0.898	74.206	4.357	4.357	0.000	0.000	0.000	0.000
446	A	531	VAL	0	-0.036	-0.022	76.678	0.023	0.023	0.000	0.000	0.000	0.000
447	A	532	VAL	0	0.028	0.006	78.681	0.022	0.022	0.000	0.000	0.000	0.000
448	A	533	SER	0	-0.080	-0.037	74.956	0.015	0.015	0.000	0.000	0.000	0.000
449	A	534	LYS	1	0.801	0.919	73.542	-4.282	-4.282	0.000	0.000	0.000	0.000
450	A	535	LEU	0	0.021	0.012	74.945	0.034	0.034	0.000	0.000	0.000	0.000
451	A	536	ARG	1	0.838	0.925	72.009	-4.383	-4.383	0.000	0.000	0.000	0.000
452	A	537	SER	0	-0.055	-0.046	69.585	-0.002	-0.002	0.000	0.000	0.000	0.000
453	A	538	HIS	0	0.129	0.043	68.572	-0.058	-0.058	0.000	0.000	0.000	0.000
454	A	539	GLU	-1	-0.878	-0.923	67.738	4.620	4.620	0.000	0.000	0.000	0.000
455	A	540	ASN	0	-0.023	-0.001	69.403	-0.099	-0.099	0.000	0.000	0.000	0.000
456	A	541	LYS	1	0.926	0.963	72.102	-4.051	-4.051	0.000	0.000	0.000	0.000
457	A	542	SER	0	0.007	-0.002	73.322	-0.055	-0.055	0.000	0.000	0.000	0.000
458	A	543	VAL	0	0.001	-0.021	70.944	-0.054	-0.054	0.000	0.000	0.000	0.000
459	A	544	ALA	0	0.042	0.049	74.400	-0.015	-0.015	0.000	0.000	0.000	0.000
460	A	545	GLN	0	-0.022	-0.008	76.492	-0.046	-0.046	0.000	0.000	0.000	0.000
461	A	546	GLN	0	0.040	-0.002	78.622	-0.076	-0.076	0.000	0.000	0.000	0.000
462	A	547	ALA	0	0.063	0.066	77.993	-0.031	-0.031	0.000	0.000	0.000	0.000
463	A	548	SER	0	0.022	0.019	80.007	-0.029	-0.029	0.000	0.000	0.000	0.000
464	A	549	LEU	0	-0.075	-0.032	83.326	-0.052	-0.052	0.000	0.000	0.000	0.000
465	A	550	THR	0	-0.008	-0.035	80.787	-0.026	-0.026	0.000	0.000	0.000	0.000
466	A	551	GLU	-1	-0.852	-0.932	82.673	3.860	3.860	0.000	0.000	0.000	0.000
467	A	552	GLN	0	-0.051	-0.018	84.236	-0.073	-0.073	0.000	0.000	0.000	0.000
468	A	553	ARG	1	0.788	0.873	86.162	-3.648	-3.648	0.000	0.000	0.000	0.000
469	A	554	LEU	0	0.016	-0.010	82.989	-0.031	-0.031	0.000	0.000	0.000	0.000
470	A	555	THR	0	-0.045	-0.013	86.394	-0.005	-0.005	0.000	0.000	0.000	0.000
471	A	556	VAL	0	-0.093	-0.037	88.561	-0.038	-0.038	0.000	0.000	0.000	0.000
472	A	557	GLU	-1	-0.835	-0.891	90.252	3.466	3.466	0.000	0.000	0.000	0.000
473	A	558	SER	0	0.007	0.000	87.116	0.083	0.083	0.000	0.000	0.000	0.000

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