FMO DATABASE

FMODB ID: 2JJNR

Calculation Name: 4H63-Q-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4H63

Chain ID: Q

ChEMBL ID:

UniProt ID: Q9P6Q0

Base Structure: X-ray

Registration Date: 2023-06-21

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	414
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-5809258.251661
FMO2-HF: Nuclear repulsion	5640918.500515
FMO2-HF: Total energy	-168339.751145
FMO2-MP2: Total energy	-168826.392871

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(Q:99:MET)

Summations of interaction energy for fragment #1(Q:99:MET)

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.
-11.442	-5.956	3.078	-2.874	-5.69	-0.017

Interaction energy analysis for fragmet #1(Q:99:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.016 / q_NPA : -0.015

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	Q	101	SER	0	0.000	0.002	3.846	-2.119	-0.827	-0.015	-0.550	-0.727	0.004
4	Q	102	GLN	0	-0.014	-0.019	6.094	-0.189	-0.189	0.000	0.000	0.000	0.000
5	Q	103	ALA	0	-0.013	-0.011	4.296	-0.042	0.120	-0.001	-0.018	-0.142	0.000
6	Q	104	TYR	0	0.033	0.018	2.211	-2.836	-0.743	2.767	-1.244	-3.617	-0.011
7	Q	105	LYS	1	0.900	0.965	4.817	1.044	1.121	-0.001	-0.004	-0.072	0.000
8	Q	106	LYS	1	0.942	0.963	7.601	0.516	0.516	0.000	0.000	0.000	0.000
9	Q	107	GLU	-1	-0.852	-0.926	2.969	-8.497	-6.635	0.328	-1.058	-1.132	-0.010
10	Q	108	LEU	0	0.001	0.011	7.673	0.288	0.288	0.000	0.000	0.000	0.000
11	Q	109	ILE	0	-0.048	-0.042	10.247	0.186	0.186	0.000	0.000	0.000	0.000
12	Q	110	GLU	-1	-0.893	-0.937	9.899	-0.764	-0.764	0.000	0.000	0.000	0.000
13	Q	111	GLN	0	0.002	0.002	10.487	0.206	0.206	0.000	0.000	0.000	0.000
14	Q	112	ILE	0	-0.019	-0.007	13.188	0.106	0.106	0.000	0.000	0.000	0.000
15	Q	113	MET	0	-0.024	-0.009	15.474	0.088	0.088	0.000	0.000	0.000	0.000
16	Q	114	ILE	0	0.002	0.007	13.751	0.063	0.063	0.000	0.000	0.000	0.000
17	Q	115	ALA	0	0.013	0.009	17.245	0.046	0.046	0.000	0.000	0.000	0.000
18	Q	116	GLN	0	-0.022	-0.010	19.099	0.065	0.065	0.000	0.000	0.000	0.000
19	Q	117	THR	0	0.003	-0.014	20.116	0.032	0.032	0.000	0.000	0.000	0.000
20	Q	118	GLU	-1	-0.926	-0.938	21.516	-0.210	-0.210	0.000	0.000	0.000	0.000
21	Q	119	CYS	0	-0.072	-0.052	22.666	0.021	0.021	0.000	0.000	0.000	0.000
22	Q	120	SER	0	0.003	-0.019	25.060	0.014	0.014	0.000	0.000	0.000	0.000
23	Q	121	LEU	0	0.046	0.031	25.626	0.021	0.021	0.000	0.000	0.000	0.000
24	Q	122	ALA	0	-0.020	0.002	27.802	0.018	0.018	0.000	0.000	0.000	0.000
25	Q	123	LEU	0	-0.031	-0.014	29.395	0.012	0.012	0.000	0.000	0.000	0.000
26	Q	124	ASP	-1	-0.783	-0.902	30.026	-0.137	-0.137	0.000	0.000	0.000	0.000
27	Q	125	MET	0	-0.042	-0.007	32.308	0.010	0.010	0.000	0.000	0.000	0.000
28	Q	126	THR	0	0.017	-0.024	33.531	0.009	0.009	0.000	0.000	0.000	0.000
29	Q	127	SER	0	0.034	0.027	35.230	0.004	0.004	0.000	0.000	0.000	0.000
30	Q	128	LEU	0	0.011	0.002	36.124	0.008	0.008	0.000	0.000	0.000	0.000
31	Q	129	LEU	0	-0.071	-0.010	38.567	0.007	0.007	0.000	0.000	0.000	0.000
32	Q	130	LEU	0	0.003	-0.016	38.883	0.006	0.006	0.000	0.000	0.000	0.000
33	Q	131	SER	0	-0.004	0.005	41.434	0.006	0.006	0.000	0.000	0.000	0.000
34	Q	132	LYS	1	0.830	0.928	43.244	0.072	0.072	0.000	0.000	0.000	0.000
35	Q	133	PHE	0	-0.031	-0.018	44.669	0.004	0.004	0.000	0.000	0.000	0.000
36	Q	134	LYS	1	0.821	0.897	44.573	0.080	0.080	0.000	0.000	0.000	0.000
37	Q	135	GLU	-1	-0.801	-0.877	44.564	-0.077	-0.077	0.000	0.000	0.000	0.000
38	Q	136	ASN	0	0.047	0.007	42.486	0.002	0.002	0.000	0.000	0.000	0.000
39	Q	137	SER	0	-0.067	-0.027	40.147	-0.006	-0.006	0.000	0.000	0.000	0.000
40	Q	138	ILE	0	0.001	-0.008	38.734	-0.005	-0.005	0.000	0.000	0.000	0.000
41	Q	139	GLU	-1	-0.954	-0.984	38.368	-0.103	-0.103	0.000	0.000	0.000	0.000
42	Q	140	THR	0	-0.023	-0.019	33.606	-0.004	-0.004	0.000	0.000	0.000	0.000
43	Q	141	ILE	0	-0.076	-0.009	33.070	-0.007	-0.007	0.000	0.000	0.000	0.000
44	Q	142	SER	0	0.014	-0.003	30.390	0.006	0.006	0.000	0.000	0.000	0.000
45	Q	143	PRO	0	0.019	-0.003	31.316	0.009	0.009	0.000	0.000	0.000	0.000
46	Q	144	PHE	0	0.031	0.014	32.031	0.008	0.008	0.000	0.000	0.000	0.000
47	Q	145	LEU	0	0.063	0.044	32.645	0.009	0.009	0.000	0.000	0.000	0.000
48	Q	146	LYS	1	0.887	0.959	35.274	0.089	0.089	0.000	0.000	0.000	0.000
49	Q	147	SER	0	-0.081	-0.040	37.032	0.007	0.007	0.000	0.000	0.000	0.000
50	Q	148	THR	0	-0.028	-0.026	36.282	0.005	0.005	0.000	0.000	0.000	0.000
51	Q	149	VAL	0	-0.006	0.000	37.322	0.005	0.005	0.000	0.000	0.000	0.000
52	Q	150	PRO	0	-0.010	0.009	39.888	-0.002	-0.002	0.000	0.000	0.000	0.000
53	Q	151	PRO	0	0.014	0.009	42.385	-0.003	-0.003	0.000	0.000	0.000	0.000
54	Q	152	SER	0	0.011	-0.002	43.277	0.005	0.005	0.000	0.000	0.000	0.000
55	Q	153	SER	0	0.002	-0.015	41.412	0.005	0.005	0.000	0.000	0.000	0.000
56	Q	154	LEU	0	-0.037	0.001	37.112	0.002	0.002	0.000	0.000	0.000	0.000
57	Q	155	GLN	0	0.002	-0.013	41.826	0.000	0.000	0.000	0.000	0.000	0.000
58	Q	156	PHE	0	0.003	-0.002	42.329	-0.002	-0.002	0.000	0.000	0.000	0.000
59	Q	157	SER	0	0.029	0.016	44.114	0.004	0.004	0.000	0.000	0.000	0.000
60	Q	158	ARG	1	0.935	0.976	45.135	0.070	0.070	0.000	0.000	0.000	0.000
61	Q	159	SER	0	-0.015	-0.039	44.799	0.004	0.004	0.000	0.000	0.000	0.000
62	Q	160	GLN	0	0.009	0.001	40.235	-0.006	-0.006	0.000	0.000	0.000	0.000
63	Q	161	PRO	0	0.013	0.052	42.661	-0.001	-0.001	0.000	0.000	0.000	0.000
64	Q	162	PRO	0	-0.017	-0.011	38.100	-0.001	-0.001	0.000	0.000	0.000	0.000
65	Q	163	GLU	-1	-0.913	-0.977	39.092	-0.065	-0.065	0.000	0.000	0.000	0.000
66	Q	164	SER	0	-0.041	-0.012	38.104	-0.008	-0.008	0.000	0.000	0.000	0.000
67	Q	165	LYS	1	0.871	0.922	30.873	0.125	0.125	0.000	0.000	0.000	0.000
68	Q	166	GLU	-1	-0.804	-0.874	34.144	-0.086	-0.086	0.000	0.000	0.000	0.000
69	Q	167	SER	0	-0.025	-0.045	30.587	-0.008	-0.008	0.000	0.000	0.000	0.000
70	Q	168	ASP	-1	-0.775	-0.869	30.048	-0.138	-0.138	0.000	0.000	0.000	0.000
71	Q	169	ALA	0	0.036	0.019	30.532	-0.012	-0.012	0.000	0.000	0.000	0.000
72	Q	170	THR	0	-0.084	-0.061	30.864	-0.003	-0.003	0.000	0.000	0.000	0.000
73	Q	171	LEU	0	0.011	0.008	25.194	-0.007	-0.007	0.000	0.000	0.000	0.000
74	Q	172	ALA	0	0.031	0.028	26.809	-0.017	-0.017	0.000	0.000	0.000	0.000
75	Q	173	LYS	1	0.882	0.938	28.330	0.120	0.120	0.000	0.000	0.000	0.000
76	Q	174	CYS	0	-0.032	-0.028	25.548	-0.005	-0.005	0.000	0.000	0.000	0.000
77	Q	175	TRP	0	0.045	0.013	22.490	-0.014	-0.014	0.000	0.000	0.000	0.000
78	Q	176	LYS	1	0.974	0.997	23.772	0.195	0.195	0.000	0.000	0.000	0.000
79	Q	177	GLU	-1	-0.825	-0.900	25.942	-0.167	-0.167	0.000	0.000	0.000	0.000
80	Q	178	LYS	1	0.926	0.951	21.734	0.164	0.164	0.000	0.000	0.000	0.000
81	Q	179	SER	0	-0.052	-0.016	21.230	-0.020	-0.020	0.000	0.000	0.000	0.000
82	Q	180	LEU	0	0.048	0.014	22.292	-0.021	-0.021	0.000	0.000	0.000	0.000
83	Q	181	THR	0	0.032	0.016	23.480	-0.007	-0.007	0.000	0.000	0.000	0.000
84	Q	182	SER	0	-0.043	-0.034	18.404	0.001	0.001	0.000	0.000	0.000	0.000
85	Q	183	SER	0	0.021	0.026	19.608	-0.034	-0.034	0.000	0.000	0.000	0.000
86	Q	184	CYS	0	-0.025	-0.006	21.708	0.000	0.000	0.000	0.000	0.000	0.000
87	Q	185	LYS	1	0.892	0.941	19.054	0.276	0.276	0.000	0.000	0.000	0.000
88	Q	186	PHE	0	0.077	0.039	14.414	0.000	0.000	0.000	0.000	0.000	0.000
89	Q	187	LEU	0	-0.008	-0.005	18.468	-0.016	-0.016	0.000	0.000	0.000	0.000
90	Q	188	PHE	0	-0.017	-0.019	21.611	0.014	0.014	0.000	0.000	0.000	0.000
91	Q	189	GLU	-1	-0.919	-0.953	15.938	-0.464	-0.464	0.000	0.000	0.000	0.000
92	Q	190	ALA	0	-0.067	-0.043	18.252	-0.007	-0.007	0.000	0.000	0.000	0.000
93	Q	191	LYS	1	0.829	0.906	19.112	0.230	0.230	0.000	0.000	0.000	0.000
94	Q	192	GLU	-1	-0.806	-0.885	20.527	-0.208	-0.208	0.000	0.000	0.000	0.000
95	Q	193	ARG	1	0.960	0.992	15.266	0.586	0.586	0.000	0.000	0.000	0.000
96	Q	194	LEU	0	0.003	-0.009	18.926	0.007	0.007	0.000	0.000	0.000	0.000
97	Q	195	THR	0	-0.035	-0.019	20.998	0.026	0.026	0.000	0.000	0.000	0.000
98	Q	196	SER	0	0.032	0.017	20.402	0.010	0.010	0.000	0.000	0.000	0.000
99	Q	197	VAL	0	-0.032	-0.010	18.419	0.006	0.006	0.000	0.000	0.000	0.000
100	Q	198	VAL	0	0.008	-0.002	21.418	0.014	0.014	0.000	0.000	0.000	0.000
101	Q	199	GLU	-1	-0.922	-0.962	24.917	-0.154	-0.154	0.000	0.000	0.000	0.000
102	Q	200	THR	0	-0.007	-0.010	21.864	0.010	0.010	0.000	0.000	0.000	0.000
103	Q	201	GLU	-1	-0.926	-0.967	23.589	-0.210	-0.210	0.000	0.000	0.000	0.000
104	Q	202	HIS	0	0.001	-0.003	25.860	0.010	0.010	0.000	0.000	0.000	0.000
105	Q	203	GLU	-1	-0.830	-0.901	26.493	-0.112	-0.112	0.000	0.000	0.000	0.000
106	Q	204	TYR	0	-0.034	-0.006	26.643	0.012	0.012	0.000	0.000	0.000	0.000
107	Q	205	TYR	0	0.003	-0.006	27.645	0.016	0.016	0.000	0.000	0.000	0.000
108	Q	206	THR	0	-0.072	-0.040	31.355	0.011	0.011	0.000	0.000	0.000	0.000
109	Q	207	GLU	-1	-0.789	-0.860	31.916	-0.056	-0.056	0.000	0.000	0.000	0.000
110	Q	208	LEU	0	0.014	0.002	29.936	0.008	0.008	0.000	0.000	0.000	0.000
111	Q	209	VAL	0	-0.005	0.008	34.053	0.004	0.004	0.000	0.000	0.000	0.000
112	Q	210	LYS	1	0.865	0.918	35.658	0.070	0.070	0.000	0.000	0.000	0.000
113	Q	211	VAL	0	-0.001	0.006	35.494	0.006	0.006	0.000	0.000	0.000	0.000
114	Q	212	LYS	1	0.946	0.966	38.385	0.085	0.085	0.000	0.000	0.000	0.000
115	Q	213	GLU	-1	-0.967	-0.985	40.061	-0.061	-0.061	0.000	0.000	0.000	0.000
116	Q	214	ALA	0	-0.064	-0.027	41.867	0.003	0.003	0.000	0.000	0.000	0.000
117	Q	215	SER	0	-0.054	-0.025	43.194	0.003	0.003	0.000	0.000	0.000	0.000
118	Q	216	TRP	0	-0.013	0.002	40.106	0.002	0.002	0.000	0.000	0.000	0.000
119	Q	217	PRO	0	-0.026	-0.016	40.381	-0.005	-0.005	0.000	0.000	0.000	0.000
120	Q	218	LEU	0	-0.004	0.003	34.599	0.000	0.000	0.000	0.000	0.000	0.000
121	Q	219	PHE	0	0.004	-0.009	35.625	-0.002	-0.002	0.000	0.000	0.000	0.000
122	Q	220	ASN	0	-0.005	0.004	31.212	-0.006	-0.006	0.000	0.000	0.000	0.000
123	Q	221	SER	0	0.041	0.032	30.647	0.001	0.001	0.000	0.000	0.000	0.000
124	Q	222	GLN	0	0.062	0.000	30.357	-0.013	-0.013	0.000	0.000	0.000	0.000
125	Q	223	GLY	0	0.014	0.018	28.365	-0.009	-0.009	0.000	0.000	0.000	0.000
126	Q	224	SER	0	-0.078	-0.033	26.206	-0.014	-0.014	0.000	0.000	0.000	0.000
127	Q	225	ASN	0	-0.027	-0.014	24.710	-0.015	-0.015	0.000	0.000	0.000	0.000
128	Q	226	HIS	0	0.070	0.037	23.284	-0.022	-0.022	0.000	0.000	0.000	0.000
129	Q	227	LEU	0	0.008	0.011	27.415	0.010	0.010	0.000	0.000	0.000	0.000
130	Q	228	SER	0	-0.037	-0.022	30.349	0.005	0.005	0.000	0.000	0.000	0.000
131	Q	229	VAL	0	0.055	0.029	32.977	-0.001	-0.001	0.000	0.000	0.000	0.000
132	Q	230	GLN	0	0.008	0.002	36.297	0.000	0.000	0.000	0.000	0.000	0.000
133	Q	231	TYR	0	0.050	0.003	35.827	0.001	0.001	0.000	0.000	0.000	0.000
134	Q	232	SER	0	-0.022	0.000	39.897	0.003	0.003	0.000	0.000	0.000	0.000
135	Q	233	CYS	0	-0.053	-0.014	42.623	-0.001	-0.001	0.000	0.000	0.000	0.000
136	Q	234	LEU	0	0.024	-0.009	44.661	0.001	0.001	0.000	0.000	0.000	0.000
137	Q	235	GLY	0	0.000	-0.003	47.007	0.001	0.001	0.000	0.000	0.000	0.000
138	Q	236	GLY	0	0.023	0.010	46.806	0.000	0.000	0.000	0.000	0.000	0.000
139	Q	237	ILE	0	-0.074	-0.029	47.691	-0.002	-0.002	0.000	0.000	0.000	0.000
140	Q	238	SER	0	-0.067	-0.036	42.814	-0.003	-0.003	0.000	0.000	0.000	0.000
141	Q	239	LEU	0	0.007	-0.007	42.910	0.000	0.000	0.000	0.000	0.000	0.000
142	Q	240	GLY	0	0.004	0.021	38.671	-0.003	-0.003	0.000	0.000	0.000	0.000
143	Q	241	LEU	0	-0.026	-0.017	35.732	0.000	0.000	0.000	0.000	0.000	0.000
144	Q	242	GLY	0	0.034	0.012	32.904	0.004	0.004	0.000	0.000	0.000	0.000
145	Q	243	LEU	0	-0.035	-0.021	27.415	-0.005	-0.005	0.000	0.000	0.000	0.000
146	Q	244	ILE	0	0.000	0.003	29.236	0.008	0.008	0.000	0.000	0.000	0.000
147	Q	245	ARG	1	0.867	0.934	20.528	0.138	0.138	0.000	0.000	0.000	0.000
148	Q	246	MET	0	0.045	0.029	21.331	0.019	0.019	0.000	0.000	0.000	0.000
149	Q	247	LYS	1	0.945	0.977	22.044	0.009	0.009	0.000	0.000	0.000	0.000
150	Q	248	PRO	0	-0.051	-0.043	17.890	-0.002	-0.002	0.000	0.000	0.000	0.000
151	Q	249	GLU	-1	-0.951	-0.961	18.286	0.044	0.044	0.000	0.000	0.000	0.000
152	Q	250	SER	0	0.002	-0.013	20.715	-0.007	-0.007	0.000	0.000	0.000	0.000
153	Q	251	LYS	1	0.866	0.937	22.201	0.118	0.118	0.000	0.000	0.000	0.000
154	Q	252	SER	0	-0.034	-0.017	23.672	0.000	0.000	0.000	0.000	0.000	0.000
155	Q	253	PHE	0	0.018	-0.003	26.010	-0.010	-0.010	0.000	0.000	0.000	0.000
156	Q	254	GLU	-1	-0.857	-0.909	25.394	-0.043	-0.043	0.000	0.000	0.000	0.000
157	Q	255	VAL	0	-0.025	-0.008	29.165	-0.012	-0.012	0.000	0.000	0.000	0.000
158	Q	256	GLN	0	-0.054	-0.033	24.405	0.004	0.004	0.000	0.000	0.000	0.000
159	Q	257	SER	0	-0.007	-0.030	29.489	-0.005	-0.005	0.000	0.000	0.000	0.000
160	Q	258	SER	0	0.005	-0.002	31.370	0.003	0.003	0.000	0.000	0.000	0.000
161	Q	259	LEU	0	-0.047	-0.019	33.067	0.006	0.006	0.000	0.000	0.000	0.000
162	Q	260	LEU	0	0.031	0.018	33.741	0.001	0.001	0.000	0.000	0.000	0.000
163	Q	261	TYR	0	0.010	0.004	35.243	0.005	0.005	0.000	0.000	0.000	0.000
164	Q	262	SER	0	-0.033	0.002	34.718	-0.004	-0.004	0.000	0.000	0.000	0.000
165	Q	263	GLN	0	0.004	-0.020	36.314	-0.002	-0.002	0.000	0.000	0.000	0.000
166	Q	264	ALA	0	0.053	0.012	40.101	0.003	0.003	0.000	0.000	0.000	0.000
167	Q	265	ALA	0	-0.018	0.000	42.823	-0.003	-0.003	0.000	0.000	0.000	0.000
168	Q	266	LEU	0	-0.022	0.006	46.612	0.003	0.003	0.000	0.000	0.000	0.000
169	Q	267	LYS	1	0.880	0.929	49.824	-0.025	-0.025	0.000	0.000	0.000	0.000
170	Q	268	ILE	0	-0.035	0.001	51.710	0.001	0.001	0.000	0.000	0.000	0.000
171	Q	269	SER	0	-0.015	-0.031	55.252	0.001	0.001	0.000	0.000	0.000	0.000
172	Q	270	ILE	0	-0.007	-0.013	57.073	-0.001	-0.001	0.000	0.000	0.000	0.000
173	Q	271	LEU	0	-0.064	-0.029	57.022	0.001	0.001	0.000	0.000	0.000	0.000
174	Q	272	ASN	0	-0.016	-0.025	61.122	-0.002	-0.002	0.000	0.000	0.000	0.000
175	Q	273	LYS	1	0.854	0.925	63.722	-0.017	-0.017	0.000	0.000	0.000	0.000
176	Q	274	ASP	-1	-0.921	-0.954	63.403	0.024	0.024	0.000	0.000	0.000	0.000
177	Q	275	ARG	1	0.796	0.889	59.452	-0.020	-0.020	0.000	0.000	0.000	0.000
178	Q	276	ASP	-1	-0.782	-0.870	58.585	0.029	0.029	0.000	0.000	0.000	0.000
179	Q	277	GLU	-1	-0.841	-0.912	54.207	0.022	0.022	0.000	0.000	0.000	0.000
180	Q	278	ILE	0	-0.007	0.009	58.347	0.000	0.000	0.000	0.000	0.000	0.000
181	Q	279	GLY	0	-0.030	-0.022	59.265	-0.001	-0.001	0.000	0.000	0.000	0.000
182	Q	280	SER	0	-0.048	-0.047	54.753	-0.001	-0.001	0.000	0.000	0.000	0.000
183	Q	281	SER	0	-0.048	-0.045	55.135	-0.001	-0.001	0.000	0.000	0.000	0.000
184	Q	282	THR	0	0.006	0.006	48.275	0.000	0.000	0.000	0.000	0.000	0.000
185	Q	283	TRP	0	-0.054	-0.014	49.132	0.000	0.000	0.000	0.000	0.000	0.000
186	Q	284	SER	0	0.002	0.000	48.777	0.001	0.001	0.000	0.000	0.000	0.000
187	Q	285	TRP	0	0.038	0.005	46.202	-0.002	-0.002	0.000	0.000	0.000	0.000
188	Q	286	PRO	0	-0.029	-0.002	49.285	0.001	0.001	0.000	0.000	0.000	0.000
189	Q	287	SER	0	0.001	-0.003	47.073	-0.001	-0.001	0.000	0.000	0.000	0.000
190	Q	288	GLN	0	0.022	0.011	45.291	0.001	0.001	0.000	0.000	0.000	0.000
191	Q	289	ASN	0	-0.022	-0.017	44.923	0.001	0.001	0.000	0.000	0.000	0.000
192	Q	290	CYS	0	-0.026	-0.001	40.637	-0.003	-0.003	0.000	0.000	0.000	0.000
193	Q	291	ASN	0	0.000	-0.015	41.164	0.002	0.002	0.000	0.000	0.000	0.000
194	Q	292	SER	0	-0.033	-0.028	36.210	-0.001	-0.001	0.000	0.000	0.000	0.000
195	Q	293	VAL	0	0.017	-0.021	32.546	0.005	0.005	0.000	0.000	0.000	0.000
196	Q	294	LEU	0	0.047	0.034	31.681	0.003	0.003	0.000	0.000	0.000	0.000
197	Q	295	LEU	0	0.012	-0.001	34.446	0.002	0.002	0.000	0.000	0.000	0.000
198	Q	296	LYS	1	0.908	0.958	36.896	0.025	0.025	0.000	0.000	0.000	0.000
199	Q	297	ASP	-1	-0.826	-0.908	32.362	-0.027	-0.027	0.000	0.000	0.000	0.000
200	Q	298	ILE	0	-0.015	-0.004	36.062	0.003	0.003	0.000	0.000	0.000	0.000
201	Q	299	TYR	0	0.007	0.011	38.101	0.001	0.001	0.000	0.000	0.000	0.000
202	Q	300	LYS	1	0.825	0.897	37.877	0.012	0.012	0.000	0.000	0.000	0.000
203	Q	301	LEU	0	0.049	0.017	34.162	0.003	0.003	0.000	0.000	0.000	0.000
204	Q	302	GLN	0	-0.049	-0.004	38.628	0.000	0.000	0.000	0.000	0.000	0.000
205	Q	303	GLU	-1	-0.840	-0.902	42.056	-0.008	-0.008	0.000	0.000	0.000	0.000
206	Q	304	ILE	0	-0.011	0.001	38.425	0.003	0.003	0.000	0.000	0.000	0.000
207	Q	305	LEU	0	0.019	0.001	40.059	0.002	0.002	0.000	0.000	0.000	0.000
208	Q	306	PHE	0	-0.007	-0.010	42.207	0.002	0.002	0.000	0.000	0.000	0.000
209	Q	307	GLU	-1	-0.746	-0.858	45.047	0.001	0.001	0.000	0.000	0.000	0.000
210	Q	308	MET	0	0.001	0.007	39.398	0.002	0.002	0.000	0.000	0.000	0.000
211	Q	309	ASP	-1	-0.772	-0.873	44.778	-0.014	-0.014	0.000	0.000	0.000	0.000
212	Q	310	ILE	0	-0.038	-0.003	47.053	0.001	0.001	0.000	0.000	0.000	0.000
213	Q	311	TRP	0	0.027	0.028	46.023	0.000	0.000	0.000	0.000	0.000	0.000
214	Q	312	ASN	0	0.000	-0.015	44.677	0.002	0.002	0.000	0.000	0.000	0.000
215	Q	313	SER	0	-0.041	-0.033	48.784	0.000	0.000	0.000	0.000	0.000	0.000
216	Q	314	LEU	0	-0.035	-0.017	52.006	0.000	0.000	0.000	0.000	0.000	0.000
217	Q	315	LEU	0	0.003	0.005	48.371	0.001	0.001	0.000	0.000	0.000	0.000
218	Q	316	GLN	0	-0.011	-0.007	51.062	-0.001	-0.001	0.000	0.000	0.000	0.000
219	Q	317	GLU	-1	-0.779	-0.888	53.542	0.000	0.000	0.000	0.000	0.000	0.000
220	Q	318	ALA	0	0.024	0.012	55.199	0.000	0.000	0.000	0.000	0.000	0.000
221	Q	319	GLN	0	-0.015	0.000	52.841	0.000	0.000	0.000	0.000	0.000	0.000
222	Q	320	SER	0	-0.049	-0.015	57.149	-0.001	-0.001	0.000	0.000	0.000	0.000
223	Q	321	CYS	0	-0.143	-0.062	59.928	-0.001	-0.001	0.000	0.000	0.000	0.000
224	Q	322	GLY	0	0.153	0.076	61.723	0.001	0.001	0.000	0.000	0.000	0.000
225	Q	323	ASN	0	-0.066	-0.038	62.916	0.001	0.001	0.000	0.000	0.000	0.000
226	Q	324	GLN	0	-0.031	-0.025	64.579	0.000	0.000	0.000	0.000	0.000	0.000
227	Q	325	GLY	0	0.030	0.019	64.646	0.000	0.000	0.000	0.000	0.000	0.000
228	Q	326	VAL	0	-0.041	-0.018	58.608	0.001	0.001	0.000	0.000	0.000	0.000
229	Q	327	ASN	0	-0.036	-0.002	57.708	0.001	0.001	0.000	0.000	0.000	0.000
230	Q	328	PHE	0	0.018	-0.018	52.857	-0.001	-0.001	0.000	0.000	0.000	0.000
231	Q	329	THR	0	0.048	0.027	50.241	0.000	0.000	0.000	0.000	0.000	0.000
232	Q	330	GLY	0	-0.019	-0.001	48.391	0.001	0.001	0.000	0.000	0.000	0.000
233	Q	331	ASP	-1	-0.925	-0.951	45.452	0.030	0.030	0.000	0.000	0.000	0.000
234	Q	332	GLU	-1	-0.883	-0.939	48.121	0.026	0.026	0.000	0.000	0.000	0.000
235	Q	333	ILE	0	-0.028	-0.016	51.709	-0.001	-0.001	0.000	0.000	0.000	0.000
236	Q	334	LEU	0	-0.024	-0.001	54.897	0.000	0.000	0.000	0.000	0.000	0.000
237	Q	335	VAL	0	0.016	-0.014	58.130	-0.001	-0.001	0.000	0.000	0.000	0.000
238	Q	336	PRO	0	-0.011	0.003	61.362	0.000	0.000	0.000	0.000	0.000	0.000
239	Q	337	ILE	0	-0.053	-0.023	64.235	-0.001	-0.001	0.000	0.000	0.000	0.000
240	Q	338	SER	0	-0.018	-0.013	66.878	0.000	0.000	0.000	0.000	0.000	0.000
241	Q	339	ASP	-1	-0.879	-0.954	69.197	0.015	0.015	0.000	0.000	0.000	0.000
242	Q	340	ASP	-1	-0.853	-0.925	66.744	0.019	0.019	0.000	0.000	0.000	0.000
243	Q	341	HIS	0	0.029	0.049	65.172	0.001	0.001	0.000	0.000	0.000	0.000
244	Q	342	VAL	0	-0.013	-0.020	59.848	-0.001	-0.001	0.000	0.000	0.000	0.000
245	Q	343	VAL	0	-0.014	-0.003	58.953	0.000	0.000	0.000	0.000	0.000	0.000
246	Q	344	ARG	1	0.882	0.930	50.669	-0.026	-0.026	0.000	0.000	0.000	0.000
247	Q	345	ILE	0	-0.037	-0.031	53.079	0.000	0.000	0.000	0.000	0.000	0.000
248	Q	346	THR	0	0.062	0.018	48.628	0.001	0.001	0.000	0.000	0.000	0.000
249	Q	347	LEU	0	-0.003	0.014	43.799	-0.002	-0.002	0.000	0.000	0.000	0.000
250	Q	348	GLU	-1	-0.908	-0.957	45.693	0.028	0.028	0.000	0.000	0.000	0.000
251	Q	349	THR	0	-0.018	-0.016	40.319	-0.003	-0.003	0.000	0.000	0.000	0.000
252	Q	350	SER	0	-0.042	-0.011	37.760	0.004	0.004	0.000	0.000	0.000	0.000
253	Q	369	SER	0	0.041	-0.001	63.273	0.000	0.000	0.000	0.000	0.000	0.000
254	Q	370	THR	0	0.006	-0.001	65.634	0.000	0.000	0.000	0.000	0.000	0.000
255	Q	371	ASN	0	-0.019	-0.008	68.189	-0.001	-0.001	0.000	0.000	0.000	0.000
256	Q	372	PHE	0	0.084	0.039	69.755	0.000	0.000	0.000	0.000	0.000	0.000
257	Q	373	VAL	0	-0.040	-0.004	70.021	0.000	0.000	0.000	0.000	0.000	0.000
258	Q	374	THR	0	0.097	0.031	70.799	0.000	0.000	0.000	0.000	0.000	0.000
259	Q	375	ILE	0	0.064	0.039	66.741	0.000	0.000	0.000	0.000	0.000	0.000
260	Q	376	LYS	1	0.876	0.922	64.634	-0.017	-0.017	0.000	0.000	0.000	0.000
261	Q	377	GLN	0	0.009	0.008	66.862	0.000	0.000	0.000	0.000	0.000	0.000
262	Q	378	GLU	-1	-0.914	-0.946	67.812	0.015	0.015	0.000	0.000	0.000	0.000
263	Q	379	LYS	1	0.966	0.968	60.633	-0.021	-0.021	0.000	0.000	0.000	0.000
264	Q	380	GLU	-1	-0.954	-0.961	63.538	0.009	0.009	0.000	0.000	0.000	0.000
265	Q	381	LEU	0	0.023	0.012	64.535	-0.001	-0.001	0.000	0.000	0.000	0.000
266	Q	382	LEU	0	0.024	0.005	63.057	-0.001	-0.001	0.000	0.000	0.000	0.000
267	Q	383	LYS	1	0.845	0.921	56.539	-0.010	-0.010	0.000	0.000	0.000	0.000
268	Q	384	CYS	0	-0.029	-0.016	60.817	-0.001	-0.001	0.000	0.000	0.000	0.000
269	Q	385	LEU	0	0.005	0.011	62.905	-0.001	-0.001	0.000	0.000	0.000	0.000
270	Q	386	CYS	0	-0.010	0.003	58.118	-0.001	-0.001	0.000	0.000	0.000	0.000
271	Q	387	ASP	-1	-0.772	-0.838	57.564	0.008	0.008	0.000	0.000	0.000	0.000
272	Q	388	THR	0	-0.051	-0.038	58.845	-0.001	-0.001	0.000	0.000	0.000	0.000
273	Q	389	LEU	0	-0.001	0.009	59.982	-0.001	-0.001	0.000	0.000	0.000	0.000
274	Q	390	ASN	0	0.044	0.017	52.924	-0.003	-0.003	0.000	0.000	0.000	0.000
275	Q	391	ALA	0	0.025	0.021	56.504	-0.002	-0.002	0.000	0.000	0.000	0.000
276	Q	392	ILE	0	-0.035	-0.033	58.149	-0.002	-0.002	0.000	0.000	0.000	0.000
277	Q	393	ALA	0	0.013	0.005	56.356	-0.001	-0.001	0.000	0.000	0.000	0.000
278	Q	394	HIS	1	0.817	0.877	50.562	0.000	0.000	0.000	0.000	0.000	0.000
279	Q	395	ILE	0	-0.009	0.005	55.406	-0.002	-0.002	0.000	0.000	0.000	0.000
280	Q	396	LEU	0	-0.038	-0.026	58.348	-0.002	-0.002	0.000	0.000	0.000	0.000
281	Q	397	PHE	0	0.029	0.011	49.929	-0.001	-0.001	0.000	0.000	0.000	0.000
282	Q	398	LEU	0	0.037	0.029	54.487	-0.002	-0.002	0.000	0.000	0.000	0.000
283	Q	399	LYS	1	0.826	0.925	55.662	0.007	0.007	0.000	0.000	0.000	0.000
284	Q	400	HIS	0	-0.027	-0.034	54.391	-0.001	-0.001	0.000	0.000	0.000	0.000
285	Q	401	CYS	0	-0.003	0.010	52.545	-0.001	-0.001	0.000	0.000	0.000	0.000
286	Q	402	ARG	1	0.936	0.949	54.582	0.016	0.016	0.000	0.000	0.000	0.000
287	Q	403	LYS	1	0.826	0.910	57.203	0.010	0.010	0.000	0.000	0.000	0.000
288	Q	404	SER	0	0.064	0.018	53.975	0.000	0.000	0.000	0.000	0.000	0.000
289	Q	405	ASP	-1	-0.886	-0.919	53.444	-0.027	-0.027	0.000	0.000	0.000	0.000
290	Q	406	ARG	1	0.876	0.944	55.887	0.018	0.018	0.000	0.000	0.000	0.000
291	Q	407	ARG	1	0.816	0.902	56.286	0.015	0.015	0.000	0.000	0.000	0.000
292	Q	408	SER	0	-0.014	0.003	53.716	0.000	0.000	0.000	0.000	0.000	0.000
293	Q	409	GLN	0	-0.057	-0.027	55.763	-0.003	-0.003	0.000	0.000	0.000	0.000
294	Q	410	GLN	0	-0.056	-0.025	58.463	0.002	0.002	0.000	0.000	0.000	0.000
295	Q	418	ASP	-1	-0.860	-0.923	54.385	-0.017	-0.017	0.000	0.000	0.000	0.000
296	Q	419	ALA	0	-0.001	-0.002	56.551	0.000	0.000	0.000	0.000	0.000	0.000
297	Q	420	ASN	0	-0.058	-0.041	59.016	0.000	0.000	0.000	0.000	0.000	0.000
298	Q	421	ALA	0	0.079	0.054	56.517	0.000	0.000	0.000	0.000	0.000	0.000
299	Q	422	PRO	0	-0.014	-0.009	54.643	-0.001	-0.001	0.000	0.000	0.000	0.000
300	Q	423	LEU	0	-0.028	-0.013	57.879	0.001	0.001	0.000	0.000	0.000	0.000
301	Q	424	ILE	0	0.012	-0.018	56.159	0.001	0.001	0.000	0.000	0.000	0.000
302	Q	425	LEU	0	0.059	0.054	57.392	0.001	0.001	0.000	0.000	0.000	0.000
303	Q	426	ARG	1	0.809	0.887	60.142	0.002	0.002	0.000	0.000	0.000	0.000
304	Q	427	PRO	0	-0.083	-0.051	62.665	0.000	0.000	0.000	0.000	0.000	0.000
305	Q	428	LEU	0	0.062	0.044	60.722	0.000	0.000	0.000	0.000	0.000	0.000
306	Q	429	ILE	0	0.056	0.026	62.153	0.000	0.000	0.000	0.000	0.000	0.000
307	Q	430	PHE	0	-0.051	-0.028	65.832	0.000	0.000	0.000	0.000	0.000	0.000
308	Q	431	TYR	0	-0.014	-0.033	67.931	0.000	0.000	0.000	0.000	0.000	0.000
309	Q	432	TYR	0	0.025	0.023	67.486	0.000	0.000	0.000	0.000	0.000	0.000
310	Q	433	ASN	0	0.007	-0.019	68.691	0.001	0.001	0.000	0.000	0.000	0.000
311	Q	434	LEU	0	0.006	0.028	71.773	0.000	0.000	0.000	0.000	0.000	0.000
312	Q	435	ASN	0	-0.002	0.018	72.334	0.001	0.001	0.000	0.000	0.000	0.000
313	Q	436	GLN	0	0.026	0.012	71.726	0.001	0.001	0.000	0.000	0.000	0.000
314	Q	437	GLU	-1	-0.818	-0.902	74.787	0.004	0.004	0.000	0.000	0.000	0.000
315	Q	438	SER	0	-0.065	-0.061	77.212	0.000	0.000	0.000	0.000	0.000	0.000
316	Q	439	LEU	0	0.017	0.005	76.162	0.000	0.000	0.000	0.000	0.000	0.000
317	Q	440	GLU	-1	-0.817	-0.906	78.863	0.007	0.007	0.000	0.000	0.000	0.000
318	Q	441	PHE	0	0.020	0.005	80.564	0.000	0.000	0.000	0.000	0.000	0.000
319	Q	442	GLN	0	0.004	-0.009	81.874	0.000	0.000	0.000	0.000	0.000	0.000
320	Q	443	ARG	1	0.803	0.898	81.680	-0.008	-0.008	0.000	0.000	0.000	0.000
321	Q	444	TRP	0	-0.016	-0.008	84.199	0.000	0.000	0.000	0.000	0.000	0.000
322	Q	445	LEU	0	-0.030	-0.038	86.654	0.000	0.000	0.000	0.000	0.000	0.000
323	Q	446	LYS	1	0.895	0.965	82.994	-0.006	-0.006	0.000	0.000	0.000	0.000
324	Q	447	GLN	0	-0.004	0.004	87.709	0.000	0.000	0.000	0.000	0.000	0.000
325	Q	448	ARG	1	0.800	0.897	89.678	-0.006	-0.006	0.000	0.000	0.000	0.000
326	Q	449	ASP	-1	-0.883	-0.942	92.455	0.005	0.005	0.000	0.000	0.000	0.000
327	Q	450	ILE	0	0.000	0.008	91.917	0.000	0.000	0.000	0.000	0.000	0.000
328	Q	451	SER	0	-0.030	-0.003	91.646	0.000	0.000	0.000	0.000	0.000	0.000
329	Q	452	PHE	0	0.025	0.004	85.036	0.000	0.000	0.000	0.000	0.000	0.000
330	Q	453	LYS	1	0.903	0.950	88.065	-0.002	-0.002	0.000	0.000	0.000	0.000
331	Q	454	PHE	0	0.016	-0.001	78.596	0.000	0.000	0.000	0.000	0.000	0.000
332	Q	455	MET	0	0.013	0.012	83.388	0.000	0.000	0.000	0.000	0.000	0.000
333	Q	456	PRO	0	0.020	0.024	78.026	0.000	0.000	0.000	0.000	0.000	0.000
334	Q	457	ASN	0	0.015	0.016	78.759	0.000	0.000	0.000	0.000	0.000	0.000
335	Q	458	TYR	0	0.037	0.007	73.254	0.000	0.000	0.000	0.000	0.000	0.000
336	Q	459	PRO	0	-0.013	-0.009	71.423	0.000	0.000	0.000	0.000	0.000	0.000
337	Q	460	TRP	0	-0.005	-0.016	69.372	-0.001	-0.001	0.000	0.000	0.000	0.000
338	Q	461	GLU	-1	-0.922	-0.953	71.182	-0.003	-0.003	0.000	0.000	0.000	0.000
339	Q	462	LYS	1	0.885	0.949	74.208	0.007	0.007	0.000	0.000	0.000	0.000
340	Q	463	ALA	0	0.017	0.015	69.768	0.000	0.000	0.000	0.000	0.000	0.000
341	Q	464	LYS	1	0.794	0.875	71.250	0.011	0.011	0.000	0.000	0.000	0.000
342	Q	465	ASP	-1	-0.773	-0.898	65.168	-0.014	-0.014	0.000	0.000	0.000	0.000
343	Q	466	PHE	0	0.052	0.018	62.233	0.001	0.001	0.000	0.000	0.000	0.000
344	Q	467	LEU	0	-0.005	0.000	60.943	0.000	0.000	0.000	0.000	0.000	0.000
345	Q	468	GLU	-1	-0.788	-0.863	63.961	-0.011	-0.011	0.000	0.000	0.000	0.000
346	Q	469	LEU	0	0.011	0.013	64.752	0.001	0.001	0.000	0.000	0.000	0.000
347	Q	470	GLU	-1	-0.806	-0.891	59.726	-0.013	-0.013	0.000	0.000	0.000	0.000
348	Q	471	ASN	0	-0.057	-0.049	63.698	0.001	0.001	0.000	0.000	0.000	0.000
349	Q	472	SER	0	-0.024	-0.021	66.189	0.001	0.001	0.000	0.000	0.000	0.000
350	Q	473	LEU	0	0.008	0.027	63.420	0.001	0.001	0.000	0.000	0.000	0.000
351	Q	474	SER	0	-0.034	-0.033	65.469	-0.001	-0.001	0.000	0.000	0.000	0.000
352	Q	475	ILE	0	0.041	0.039	67.932	0.000	0.000	0.000	0.000	0.000	0.000
353	Q	476	ASN	0	-0.041	-0.016	69.903	0.000	0.000	0.000	0.000	0.000	0.000
354	Q	477	ARG	1	0.930	0.949	72.568	0.008	0.008	0.000	0.000	0.000	0.000
355	Q	478	LEU	0	0.057	0.055	72.927	0.000	0.000	0.000	0.000	0.000	0.000
356	Q	479	SER	0	-0.041	-0.027	75.864	0.000	0.000	0.000	0.000	0.000	0.000
357	Q	480	ILE	0	-0.011	-0.005	76.981	0.000	0.000	0.000	0.000	0.000	0.000
358	Q	481	SER	0	-0.038	-0.014	81.102	0.000	0.000	0.000	0.000	0.000	0.000
359	Q	482	TRP	0	-0.017	0.000	81.524	0.000	0.000	0.000	0.000	0.000	0.000
360	Q	483	ARG	1	0.894	0.942	86.889	0.000	0.000	0.000	0.000	0.000	0.000
361	Q	484	ILE	0	0.002	0.006	89.111	0.000	0.000	0.000	0.000	0.000	0.000
362	Q	485	MET	0	-0.039	-0.026	91.803	0.000	0.000	0.000	0.000	0.000	0.000
363	Q	486	VAL	0	0.027	0.021	95.393	0.000	0.000	0.000	0.000	0.000	0.000
364	Q	487	SER	0	0.077	0.028	97.148	0.000	0.000	0.000	0.000	0.000	0.000
365	Q	488	ASN	0	-0.049	-0.022	99.386	0.000	0.000	0.000	0.000	0.000	0.000
366	Q	489	PHE	0	-0.017	-0.015	101.461	0.000	0.000	0.000	0.000	0.000	0.000
367	Q	490	GLU	-1	-0.822	-0.915	100.787	0.002	0.002	0.000	0.000	0.000	0.000
368	Q	491	PRO	0	-0.060	-0.019	99.958	0.000	0.000	0.000	0.000	0.000	0.000
369	Q	492	ALA	0	-0.025	-0.011	95.119	0.000	0.000	0.000	0.000	0.000	0.000
370	Q	493	ILE	0	0.001	0.004	92.171	0.000	0.000	0.000	0.000	0.000	0.000
371	Q	494	PHE	0	-0.046	-0.030	91.116	0.000	0.000	0.000	0.000	0.000	0.000
372	Q	495	ILE	0	0.010	-0.012	86.029	0.000	0.000	0.000	0.000	0.000	0.000
373	Q	496	GLN	0	0.015	0.025	83.995	0.000	0.000	0.000	0.000	0.000	0.000
374	Q	497	HIS	1	0.790	0.875	78.686	-0.002	-0.002	0.000	0.000	0.000	0.000
375	Q	498	THR	0	0.043	0.007	78.859	0.000	0.000	0.000	0.000	0.000	0.000
376	Q	499	PRO	0	0.002	0.013	75.238	0.000	0.000	0.000	0.000	0.000	0.000
377	Q	500	THR	0	0.019	0.000	73.358	-0.001	-0.001	0.000	0.000	0.000	0.000
378	Q	501	LEU	0	0.015	0.016	66.616	0.001	0.001	0.000	0.000	0.000	0.000
379	Q	502	HIS	0	0.022	0.014	69.942	0.000	0.000	0.000	0.000	0.000	0.000
380	Q	503	GLY	0	0.023	-0.001	71.644	0.000	0.000	0.000	0.000	0.000	0.000
381	Q	504	THR	0	-0.058	-0.047	73.108	0.000	0.000	0.000	0.000	0.000	0.000
382	Q	505	ASP	-1	-0.785	-0.882	75.470	0.005	0.005	0.000	0.000	0.000	0.000
383	Q	506	LYS	1	0.997	1.005	77.611	0.001	0.001	0.000	0.000	0.000	0.000
384	Q	507	SER	0	-0.054	-0.063	80.239	0.000	0.000	0.000	0.000	0.000	0.000
385	Q	508	VAL	0	0.010	0.041	78.226	-0.001	-0.001	0.000	0.000	0.000	0.000
386	Q	509	TRP	0	0.017	0.036	80.946	0.000	0.000	0.000	0.000	0.000	0.000
387	Q	510	ARG	1	0.896	0.948	84.535	0.002	0.002	0.000	0.000	0.000	0.000
388	Q	511	CYS	0	-0.011	-0.004	87.585	0.000	0.000	0.000	0.000	0.000	0.000
389	Q	512	LYS	1	0.960	0.983	90.659	0.002	0.002	0.000	0.000	0.000	0.000
390	Q	513	ASP	-1	-0.764	-0.864	93.709	0.001	0.001	0.000	0.000	0.000	0.000
391	Q	514	GLN	0	-0.019	-0.011	96.839	0.000	0.000	0.000	0.000	0.000	0.000
392	Q	515	TYR	0	-0.020	0.018	99.894	0.000	0.000	0.000	0.000	0.000	0.000
393	Q	516	SER	0	0.055	0.016	97.019	0.000	0.000	0.000	0.000	0.000	0.000
394	Q	517	SER	0	-0.040	-0.021	91.732	0.000	0.000	0.000	0.000	0.000	0.000
395	Q	518	ASN	0	-0.018	0.001	91.994	0.000	0.000	0.000	0.000	0.000	0.000
396	Q	519	GLN	0	0.009	0.004	85.796	0.000	0.000	0.000	0.000	0.000	0.000
397	Q	520	PHE	0	0.008	-0.003	86.580	0.000	0.000	0.000	0.000	0.000	0.000
398	Q	521	SER	0	0.024	0.000	83.236	0.000	0.000	0.000	0.000	0.000	0.000
399	Q	522	SER	0	-0.008	-0.018	81.585	0.000	0.000	0.000	0.000	0.000	0.000
400	Q	523	LEU	0	0.045	0.026	81.246	0.000	0.000	0.000	0.000	0.000	0.000
401	Q	524	LYS	1	0.909	0.939	79.602	-0.006	-0.006	0.000	0.000	0.000	0.000
402	Q	525	ASN	0	0.016	0.027	85.050	0.000	0.000	0.000	0.000	0.000	0.000
403	Q	526	VAL	0	0.029	0.027	85.608	0.000	0.000	0.000	0.000	0.000	0.000
404	Q	527	CYS	0	-0.003	0.000	85.808	0.000	0.000	0.000	0.000	0.000	0.000
405	Q	528	GLN	0	0.046	0.013	88.834	0.000	0.000	0.000	0.000	0.000	0.000
406	Q	529	TYR	0	-0.055	-0.052	91.193	0.000	0.000	0.000	0.000	0.000	0.000
407	Q	530	ILE	0	-0.037	-0.024	90.630	0.000	0.000	0.000	0.000	0.000	0.000
408	Q	531	GLU	-1	-0.801	-0.891	92.750	0.006	0.006	0.000	0.000	0.000	0.000
409	Q	532	HIS	0	-0.035	-0.023	94.823	0.000	0.000	0.000	0.000	0.000	0.000
410	Q	533	HIS	1	0.764	0.869	96.118	-0.002	-0.002	0.000	0.000	0.000	0.000
411	Q	534	ILE	0	0.010	0.025	96.115	0.000	0.000	0.000	0.000	0.000	0.000
412	Q	535	ASN	0	0.009	-0.012	98.935	0.000	0.000	0.000	0.000	0.000	0.000
413	Q	536	SER	0	-0.022	-0.002	100.478	0.000	0.000	0.000	0.000	0.000	0.000
414	Q	537	LEU	0	-0.027	0.012	101.295	0.000	0.000	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(Q:99:MET)