FMO DATABASE

FMODB ID: 7226K

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

Total energy (hartree)

FMO2-HF: Electronic energy	-5806529.508779
FMO2-HF: Nuclear repulsion	5638192.459387
FMO2-HF: Total energy	-168337.049392
FMO2-MP2: Total energy	-168823.673486

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.
-8.613	-7.509	9.235	-3.197	-7.141	-0.012

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 : -0.011 / q_NPA : -0.009

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	0.017	0.000	3.846	-1.898	-0.647	-0.015	-0.534	-0.702	0.004
4	Q	102	GLN	0	-0.022	-0.018	6.016	-0.175	-0.175	0.000	0.000	0.000	0.000
5	Q	103	ALA	0	-0.008	-0.013	4.290	-0.036	0.121	-0.001	-0.017	-0.139	0.000
6	Q	104	TYR	0	0.048	0.024	2.045	-2.052	-3.352	9.207	-2.215	-5.692	-0.013
7	Q	105	LYS	1	0.945	0.988	4.935	0.783	0.859	-0.001	-0.004	-0.071	0.000
8	Q	106	LYS	1	0.941	0.960	7.871	0.338	0.338	0.000	0.000	0.000	0.000
9	Q	107	GLU	-1	-0.850	-0.921	3.534	-6.138	-5.218	0.045	-0.427	-0.537	-0.003
10	Q	108	LEU	0	-0.015	0.005	7.887	0.238	0.238	0.000	0.000	0.000	0.000
11	Q	109	ILE	0	-0.053	-0.047	10.360	0.169	0.169	0.000	0.000	0.000	0.000
12	Q	110	GLU	-1	-0.928	-0.957	9.868	-0.733	-0.733	0.000	0.000	0.000	0.000
13	Q	111	GLN	0	0.043	0.021	10.277	0.203	0.203	0.000	0.000	0.000	0.000
14	Q	112	ILE	0	-0.028	-0.012	13.285	0.096	0.096	0.000	0.000	0.000	0.000
15	Q	113	MET	0	-0.039	-0.012	15.587	0.080	0.080	0.000	0.000	0.000	0.000
16	Q	114	ILE	0	0.018	0.027	13.658	0.055	0.055	0.000	0.000	0.000	0.000
17	Q	115	ALA	0	0.011	0.008	17.337	0.042	0.042	0.000	0.000	0.000	0.000
18	Q	116	GLN	0	-0.036	-0.020	19.193	0.067	0.067	0.000	0.000	0.000	0.000
19	Q	117	THR	0	0.003	-0.023	20.283	0.028	0.028	0.000	0.000	0.000	0.000
20	Q	118	GLU	-1	-0.918	-0.935	21.525	-0.207	-0.207	0.000	0.000	0.000	0.000
21	Q	119	CYS	0	-0.065	-0.045	22.984	0.021	0.021	0.000	0.000	0.000	0.000
22	Q	120	SER	0	0.005	-0.015	25.158	0.013	0.013	0.000	0.000	0.000	0.000
23	Q	121	LEU	0	0.045	0.032	25.968	0.019	0.019	0.000	0.000	0.000	0.000
24	Q	122	ALA	0	-0.017	0.004	27.889	0.016	0.016	0.000	0.000	0.000	0.000
25	Q	123	LEU	0	-0.026	-0.012	29.488	0.012	0.012	0.000	0.000	0.000	0.000
26	Q	124	ASP	-1	-0.821	-0.909	30.217	-0.131	-0.131	0.000	0.000	0.000	0.000
27	Q	125	MET	0	-0.027	-0.002	32.393	0.010	0.010	0.000	0.000	0.000	0.000
28	Q	126	THR	0	-0.010	-0.031	33.856	0.010	0.010	0.000	0.000	0.000	0.000
29	Q	127	SER	0	0.035	0.005	34.631	0.006	0.006	0.000	0.000	0.000	0.000
30	Q	128	LEU	0	0.008	0.004	36.295	0.008	0.008	0.000	0.000	0.000	0.000
31	Q	129	LEU	0	-0.071	-0.010	38.655	0.007	0.007	0.000	0.000	0.000	0.000
32	Q	130	LEU	0	0.004	-0.017	39.193	0.005	0.005	0.000	0.000	0.000	0.000
33	Q	131	SER	0	0.000	0.006	41.523	0.006	0.006	0.000	0.000	0.000	0.000
34	Q	132	LYS	1	0.864	0.944	43.342	0.068	0.068	0.000	0.000	0.000	0.000
35	Q	133	PHE	0	-0.037	-0.019	44.745	0.004	0.004	0.000	0.000	0.000	0.000
36	Q	134	LYS	1	0.903	0.936	44.524	0.078	0.078	0.000	0.000	0.000	0.000
37	Q	135	GLU	-1	-0.868	-0.907	44.669	-0.069	-0.069	0.000	0.000	0.000	0.000
38	Q	136	ASN	0	0.041	0.001	43.028	0.002	0.002	0.000	0.000	0.000	0.000
39	Q	137	SER	0	-0.068	-0.034	40.253	-0.005	-0.005	0.000	0.000	0.000	0.000
40	Q	138	ILE	0	0.000	-0.001	38.841	-0.004	-0.004	0.000	0.000	0.000	0.000
41	Q	139	GLU	-1	-0.976	-0.994	38.543	-0.096	-0.096	0.000	0.000	0.000	0.000
42	Q	140	THR	0	-0.031	-0.031	33.728	-0.003	-0.003	0.000	0.000	0.000	0.000
43	Q	141	ILE	0	-0.072	-0.002	33.179	-0.007	-0.007	0.000	0.000	0.000	0.000
44	Q	142	SER	0	0.036	0.016	30.885	0.007	0.007	0.000	0.000	0.000	0.000
45	Q	143	PRO	0	0.037	0.006	31.565	0.008	0.008	0.000	0.000	0.000	0.000
46	Q	144	PHE	0	0.029	0.016	32.253	0.007	0.007	0.000	0.000	0.000	0.000
47	Q	145	LEU	0	0.066	0.045	33.185	0.008	0.008	0.000	0.000	0.000	0.000
48	Q	146	LYS	1	0.938	0.990	35.496	0.081	0.081	0.000	0.000	0.000	0.000
49	Q	147	SER	0	-0.092	-0.051	37.344	0.005	0.005	0.000	0.000	0.000	0.000
50	Q	148	THR	0	-0.055	-0.051	36.609	0.004	0.004	0.000	0.000	0.000	0.000
51	Q	149	VAL	0	-0.017	-0.006	37.747	0.004	0.004	0.000	0.000	0.000	0.000
52	Q	150	PRO	0	-0.008	0.019	40.105	-0.002	-0.002	0.000	0.000	0.000	0.000
53	Q	151	PRO	0	0.028	-0.002	42.607	-0.003	-0.003	0.000	0.000	0.000	0.000
54	Q	152	SER	0	-0.005	-0.011	43.454	0.004	0.004	0.000	0.000	0.000	0.000
55	Q	153	SER	0	0.009	-0.002	41.745	0.005	0.005	0.000	0.000	0.000	0.000
56	Q	154	LEU	0	-0.033	0.007	37.210	0.001	0.001	0.000	0.000	0.000	0.000
57	Q	155	GLN	0	-0.016	-0.017	41.939	0.001	0.001	0.000	0.000	0.000	0.000
58	Q	156	PHE	0	-0.002	-0.008	42.376	-0.002	-0.002	0.000	0.000	0.000	0.000
59	Q	157	SER	0	0.029	0.016	44.181	0.004	0.004	0.000	0.000	0.000	0.000
60	Q	158	ARG	1	0.939	0.977	45.193	0.069	0.069	0.000	0.000	0.000	0.000
61	Q	159	SER	0	-0.021	-0.042	44.908	0.004	0.004	0.000	0.000	0.000	0.000
62	Q	160	GLN	0	0.000	0.003	40.432	-0.005	-0.005	0.000	0.000	0.000	0.000
63	Q	161	PRO	0	0.029	0.058	42.705	-0.001	-0.001	0.000	0.000	0.000	0.000
64	Q	162	PRO	0	-0.012	-0.017	38.268	-0.001	-0.001	0.000	0.000	0.000	0.000
65	Q	163	GLU	-1	-0.922	-0.976	39.232	-0.067	-0.067	0.000	0.000	0.000	0.000
66	Q	164	SER	0	-0.047	-0.017	38.108	-0.008	-0.008	0.000	0.000	0.000	0.000
67	Q	165	LYS	1	0.917	0.961	31.081	0.128	0.128	0.000	0.000	0.000	0.000
68	Q	166	GLU	-1	-0.884	-0.938	34.701	-0.087	-0.087	0.000	0.000	0.000	0.000
69	Q	167	SER	0	0.040	0.007	30.576	-0.003	-0.003	0.000	0.000	0.000	0.000
70	Q	168	ASP	-1	-0.813	-0.913	30.053	-0.140	-0.140	0.000	0.000	0.000	0.000
71	Q	169	ALA	0	0.037	0.019	30.540	-0.012	-0.012	0.000	0.000	0.000	0.000
72	Q	170	THR	0	-0.084	-0.046	30.675	-0.004	-0.004	0.000	0.000	0.000	0.000
73	Q	171	LEU	0	0.013	0.008	25.170	-0.008	-0.008	0.000	0.000	0.000	0.000
74	Q	172	ALA	0	0.024	0.025	26.812	-0.017	-0.017	0.000	0.000	0.000	0.000
75	Q	173	LYS	1	0.939	0.972	28.343	0.117	0.117	0.000	0.000	0.000	0.000
76	Q	174	CYS	0	-0.017	-0.023	25.560	-0.007	-0.007	0.000	0.000	0.000	0.000
77	Q	175	TRP	0	0.034	0.016	22.539	-0.015	-0.015	0.000	0.000	0.000	0.000
78	Q	176	LYS	1	0.978	0.994	23.783	0.192	0.192	0.000	0.000	0.000	0.000
79	Q	177	GLU	-1	-0.909	-0.953	25.955	-0.182	-0.182	0.000	0.000	0.000	0.000
80	Q	178	LYS	1	0.938	0.957	21.636	0.187	0.187	0.000	0.000	0.000	0.000
81	Q	179	SER	0	-0.023	0.007	21.252	-0.028	-0.028	0.000	0.000	0.000	0.000
82	Q	180	LEU	0	0.043	0.012	22.306	-0.021	-0.021	0.000	0.000	0.000	0.000
83	Q	181	THR	0	0.017	0.008	23.388	-0.008	-0.008	0.000	0.000	0.000	0.000
84	Q	182	SER	0	-0.049	-0.052	18.395	-0.004	-0.004	0.000	0.000	0.000	0.000
85	Q	183	SER	0	-0.001	0.018	19.539	-0.031	-0.031	0.000	0.000	0.000	0.000
86	Q	184	CYS	0	-0.011	-0.002	21.627	0.000	0.000	0.000	0.000	0.000	0.000
87	Q	185	LYS	1	0.925	0.971	19.042	0.287	0.287	0.000	0.000	0.000	0.000
88	Q	186	PHE	0	0.080	0.039	14.052	0.002	0.002	0.000	0.000	0.000	0.000
89	Q	187	LEU	0	-0.002	-0.005	18.376	-0.016	-0.016	0.000	0.000	0.000	0.000
90	Q	188	PHE	0	-0.032	-0.024	21.502	0.015	0.015	0.000	0.000	0.000	0.000
91	Q	189	GLU	-1	-0.927	-0.954	15.424	-0.518	-0.518	0.000	0.000	0.000	0.000
92	Q	190	ALA	0	-0.054	-0.035	18.168	-0.007	-0.007	0.000	0.000	0.000	0.000
93	Q	191	LYS	1	0.960	0.987	18.987	0.233	0.233	0.000	0.000	0.000	0.000
94	Q	192	GLU	-1	-0.908	-0.942	20.229	-0.222	-0.222	0.000	0.000	0.000	0.000
95	Q	193	ARG	1	0.959	0.990	15.373	0.596	0.596	0.000	0.000	0.000	0.000
96	Q	194	LEU	0	-0.005	-0.019	18.880	0.008	0.008	0.000	0.000	0.000	0.000
97	Q	195	THR	0	-0.041	-0.032	20.955	0.028	0.028	0.000	0.000	0.000	0.000
98	Q	196	SER	0	0.029	0.014	20.353	0.009	0.009	0.000	0.000	0.000	0.000
99	Q	197	VAL	0	-0.044	-0.014	18.354	0.006	0.006	0.000	0.000	0.000	0.000
100	Q	198	VAL	0	0.003	-0.006	21.340	0.015	0.015	0.000	0.000	0.000	0.000
101	Q	199	GLU	-1	-0.940	-0.965	24.701	-0.164	-0.164	0.000	0.000	0.000	0.000
102	Q	200	THR	0	0.011	-0.006	21.848	0.009	0.009	0.000	0.000	0.000	0.000
103	Q	201	GLU	-1	-0.939	-0.966	23.381	-0.218	-0.218	0.000	0.000	0.000	0.000
104	Q	202	HIS	0	-0.010	-0.005	25.764	0.011	0.011	0.000	0.000	0.000	0.000
105	Q	203	GLU	-1	-0.900	-0.957	26.852	-0.127	-0.127	0.000	0.000	0.000	0.000
106	Q	204	TYR	0	-0.013	0.002	26.538	0.012	0.012	0.000	0.000	0.000	0.000
107	Q	205	TYR	0	-0.010	-0.013	27.464	0.017	0.017	0.000	0.000	0.000	0.000
108	Q	206	THR	0	-0.079	-0.047	31.250	0.011	0.011	0.000	0.000	0.000	0.000
109	Q	207	GLU	-1	-0.877	-0.952	31.833	-0.060	-0.060	0.000	0.000	0.000	0.000
110	Q	208	LEU	0	0.014	-0.002	30.085	0.008	0.008	0.000	0.000	0.000	0.000
111	Q	209	VAL	0	-0.017	0.005	33.937	0.005	0.005	0.000	0.000	0.000	0.000
112	Q	210	LYS	1	0.944	0.982	36.384	0.068	0.068	0.000	0.000	0.000	0.000
113	Q	211	VAL	0	0.007	0.010	35.402	0.006	0.006	0.000	0.000	0.000	0.000
114	Q	212	LYS	1	0.949	0.969	38.286	0.084	0.084	0.000	0.000	0.000	0.000
115	Q	213	GLU	-1	-0.981	-0.992	39.948	-0.061	-0.061	0.000	0.000	0.000	0.000
116	Q	214	ALA	0	-0.056	-0.022	41.728	0.003	0.003	0.000	0.000	0.000	0.000
117	Q	215	SER	0	-0.060	-0.030	43.087	0.003	0.003	0.000	0.000	0.000	0.000
118	Q	216	TRP	0	-0.030	-0.002	40.004	0.002	0.002	0.000	0.000	0.000	0.000
119	Q	217	PRO	0	-0.009	-0.008	40.264	-0.006	-0.006	0.000	0.000	0.000	0.000
120	Q	218	LEU	0	-0.003	0.001	34.674	0.000	0.000	0.000	0.000	0.000	0.000
121	Q	219	PHE	0	-0.002	-0.009	35.521	-0.002	-0.002	0.000	0.000	0.000	0.000
122	Q	220	ASN	0	-0.001	0.010	31.160	-0.004	-0.004	0.000	0.000	0.000	0.000
123	Q	221	SER	0	0.029	0.026	30.431	0.001	0.001	0.000	0.000	0.000	0.000
124	Q	222	GLN	0	0.052	-0.011	30.277	-0.013	-0.013	0.000	0.000	0.000	0.000
125	Q	223	GLY	0	0.017	0.019	28.303	-0.009	-0.009	0.000	0.000	0.000	0.000
126	Q	224	SER	0	-0.068	-0.022	26.115	-0.013	-0.013	0.000	0.000	0.000	0.000
127	Q	225	ASN	0	-0.016	-0.005	24.581	-0.011	-0.011	0.000	0.000	0.000	0.000
128	Q	226	HIS	0	0.031	0.007	23.358	-0.024	-0.024	0.000	0.000	0.000	0.000
129	Q	227	LEU	0	0.007	0.011	27.316	0.011	0.011	0.000	0.000	0.000	0.000
130	Q	228	SER	0	-0.030	-0.028	30.232	0.004	0.004	0.000	0.000	0.000	0.000
131	Q	229	VAL	0	0.034	0.027	32.859	-0.001	-0.001	0.000	0.000	0.000	0.000
132	Q	230	GLN	0	0.025	0.010	36.172	0.000	0.000	0.000	0.000	0.000	0.000
133	Q	231	TYR	0	0.046	0.000	35.862	0.000	0.000	0.000	0.000	0.000	0.000
134	Q	232	SER	0	-0.022	-0.003	39.875	0.003	0.003	0.000	0.000	0.000	0.000
135	Q	233	CYS	0	-0.025	-0.023	42.599	-0.002	-0.002	0.000	0.000	0.000	0.000
136	Q	234	LEU	0	-0.018	-0.013	44.599	0.001	0.001	0.000	0.000	0.000	0.000
137	Q	235	GLY	0	0.005	0.000	46.977	0.001	0.001	0.000	0.000	0.000	0.000
138	Q	236	GLY	0	0.011	0.007	46.780	0.000	0.000	0.000	0.000	0.000	0.000
139	Q	237	ILE	0	-0.075	-0.026	47.631	-0.002	-0.002	0.000	0.000	0.000	0.000
140	Q	238	SER	0	-0.053	-0.019	42.748	-0.002	-0.002	0.000	0.000	0.000	0.000
141	Q	239	LEU	0	0.006	-0.009	42.845	0.000	0.000	0.000	0.000	0.000	0.000
142	Q	240	GLY	0	-0.001	0.022	38.642	-0.003	-0.003	0.000	0.000	0.000	0.000
143	Q	241	LEU	0	-0.015	-0.009	35.506	0.000	0.000	0.000	0.000	0.000	0.000
144	Q	242	GLY	0	0.033	0.013	32.878	0.005	0.005	0.000	0.000	0.000	0.000
145	Q	243	LEU	0	-0.028	-0.019	27.498	-0.005	-0.005	0.000	0.000	0.000	0.000
146	Q	244	ILE	0	-0.013	0.004	29.281	0.007	0.007	0.000	0.000	0.000	0.000
147	Q	245	ARG	1	0.915	0.956	20.090	0.134	0.134	0.000	0.000	0.000	0.000
148	Q	246	MET	0	0.045	0.035	21.419	0.019	0.019	0.000	0.000	0.000	0.000
149	Q	247	LYS	1	0.930	0.965	21.503	0.021	0.021	0.000	0.000	0.000	0.000
150	Q	248	PRO	0	-0.044	-0.039	17.950	-0.001	-0.001	0.000	0.000	0.000	0.000
151	Q	249	GLU	-1	-0.942	-0.962	18.502	0.034	0.034	0.000	0.000	0.000	0.000
152	Q	250	SER	0	0.007	-0.007	20.705	-0.008	-0.008	0.000	0.000	0.000	0.000
153	Q	251	LYS	1	0.964	0.999	22.016	0.142	0.142	0.000	0.000	0.000	0.000
154	Q	252	SER	0	-0.029	-0.008	23.670	0.000	0.000	0.000	0.000	0.000	0.000
155	Q	253	PHE	0	0.016	0.002	26.002	-0.012	-0.012	0.000	0.000	0.000	0.000
156	Q	254	GLU	-1	-0.858	-0.914	25.700	-0.038	-0.038	0.000	0.000	0.000	0.000
157	Q	255	VAL	0	-0.033	-0.017	29.149	-0.013	-0.013	0.000	0.000	0.000	0.000
158	Q	256	GLN	0	-0.045	-0.017	24.121	0.002	0.002	0.000	0.000	0.000	0.000
159	Q	257	SER	0	-0.014	-0.030	29.465	-0.004	-0.004	0.000	0.000	0.000	0.000
160	Q	258	SER	0	-0.018	-0.011	31.339	0.007	0.007	0.000	0.000	0.000	0.000
161	Q	259	LEU	0	-0.018	-0.012	33.035	0.006	0.006	0.000	0.000	0.000	0.000
162	Q	260	LEU	0	0.032	0.019	33.779	0.001	0.001	0.000	0.000	0.000	0.000
163	Q	261	TYR	0	0.012	0.011	35.208	0.004	0.004	0.000	0.000	0.000	0.000
164	Q	262	SER	0	-0.033	0.000	34.667	-0.003	-0.003	0.000	0.000	0.000	0.000
165	Q	263	GLN	0	0.002	-0.024	36.286	-0.003	-0.003	0.000	0.000	0.000	0.000
166	Q	264	ALA	0	0.057	0.018	40.073	0.003	0.003	0.000	0.000	0.000	0.000
167	Q	265	ALA	0	-0.019	-0.002	42.793	-0.003	-0.003	0.000	0.000	0.000	0.000
168	Q	266	LEU	0	-0.020	0.010	46.583	0.003	0.003	0.000	0.000	0.000	0.000
169	Q	267	LYS	1	0.943	0.971	49.794	-0.025	-0.025	0.000	0.000	0.000	0.000
170	Q	268	ILE	0	-0.031	-0.001	51.679	0.001	0.001	0.000	0.000	0.000	0.000
171	Q	269	SER	0	0.009	-0.028	54.966	0.001	0.001	0.000	0.000	0.000	0.000
172	Q	270	ILE	0	-0.028	-0.016	57.040	-0.001	-0.001	0.000	0.000	0.000	0.000
173	Q	271	LEU	0	-0.080	-0.037	57.092	0.001	0.001	0.000	0.000	0.000	0.000
174	Q	272	ASN	0	0.000	-0.011	61.088	-0.002	-0.002	0.000	0.000	0.000	0.000
175	Q	273	LYS	1	0.908	0.965	63.686	-0.017	-0.017	0.000	0.000	0.000	0.000
176	Q	274	ASP	-1	-0.929	-0.955	63.072	0.025	0.025	0.000	0.000	0.000	0.000
177	Q	275	ARG	1	0.875	0.935	59.150	-0.021	-0.021	0.000	0.000	0.000	0.000
178	Q	276	ASP	-1	-0.834	-0.904	58.550	0.030	0.030	0.000	0.000	0.000	0.000
179	Q	277	GLU	-1	-0.906	-0.982	54.467	0.022	0.022	0.000	0.000	0.000	0.000
180	Q	278	ILE	0	0.002	0.009	58.314	0.000	0.000	0.000	0.000	0.000	0.000
181	Q	279	GLY	0	-0.031	-0.022	59.235	-0.001	-0.001	0.000	0.000	0.000	0.000
182	Q	280	SER	0	-0.016	-0.005	54.474	-0.001	-0.001	0.000	0.000	0.000	0.000
183	Q	281	SER	0	-0.026	-0.020	55.108	-0.001	-0.001	0.000	0.000	0.000	0.000
184	Q	282	THR	0	-0.011	-0.006	48.297	0.001	0.001	0.000	0.000	0.000	0.000
185	Q	283	TRP	0	-0.038	-0.004	48.940	0.000	0.000	0.000	0.000	0.000	0.000
186	Q	284	SER	0	-0.004	-0.002	48.755	0.001	0.001	0.000	0.000	0.000	0.000
187	Q	285	TRP	0	0.048	0.013	46.459	-0.002	-0.002	0.000	0.000	0.000	0.000
188	Q	286	PRO	0	-0.035	-0.009	49.266	0.001	0.001	0.000	0.000	0.000	0.000
189	Q	287	SER	0	0.006	0.004	47.069	-0.001	-0.001	0.000	0.000	0.000	0.000
190	Q	288	GLN	0	0.023	0.003	45.370	0.001	0.001	0.000	0.000	0.000	0.000
191	Q	289	ASN	0	-0.042	-0.024	44.910	0.001	0.001	0.000	0.000	0.000	0.000
192	Q	290	CYS	0	0.000	0.005	40.554	-0.003	-0.003	0.000	0.000	0.000	0.000
193	Q	291	ASN	0	0.002	0.001	41.158	0.002	0.002	0.000	0.000	0.000	0.000
194	Q	292	SER	0	-0.044	-0.013	36.119	-0.001	-0.001	0.000	0.000	0.000	0.000
195	Q	293	VAL	0	0.033	-0.015	32.510	0.006	0.006	0.000	0.000	0.000	0.000
196	Q	294	LEU	0	0.063	0.048	31.338	0.003	0.003	0.000	0.000	0.000	0.000
197	Q	295	LEU	0	0.028	0.001	34.434	0.002	0.002	0.000	0.000	0.000	0.000
198	Q	296	LYS	1	0.877	0.940	36.817	0.027	0.027	0.000	0.000	0.000	0.000
199	Q	297	ASP	-1	-0.849	-0.920	32.426	-0.028	-0.028	0.000	0.000	0.000	0.000
200	Q	298	ILE	0	-0.002	0.006	36.044	0.004	0.004	0.000	0.000	0.000	0.000
201	Q	299	TYR	0	0.004	0.010	38.083	0.002	0.002	0.000	0.000	0.000	0.000
202	Q	300	LYS	1	0.939	0.977	37.803	0.014	0.014	0.000	0.000	0.000	0.000
203	Q	301	LEU	0	0.057	0.018	34.381	0.003	0.003	0.000	0.000	0.000	0.000
204	Q	302	GLN	0	-0.040	-0.004	38.603	0.000	0.000	0.000	0.000	0.000	0.000
205	Q	303	GLU	-1	-0.933	-0.975	42.032	-0.009	-0.009	0.000	0.000	0.000	0.000
206	Q	304	ILE	0	-0.022	-0.005	38.473	0.003	0.003	0.000	0.000	0.000	0.000
207	Q	305	LEU	0	0.012	-0.002	39.981	0.002	0.002	0.000	0.000	0.000	0.000
208	Q	306	PHE	0	-0.009	-0.015	42.178	0.002	0.002	0.000	0.000	0.000	0.000
209	Q	307	GLU	-1	-0.747	-0.865	45.046	0.001	0.001	0.000	0.000	0.000	0.000
210	Q	308	MET	0	0.002	0.009	39.200	0.002	0.002	0.000	0.000	0.000	0.000
211	Q	309	ASP	-1	-0.799	-0.904	44.746	-0.012	-0.012	0.000	0.000	0.000	0.000
212	Q	310	ILE	0	-0.040	-0.003	47.021	0.001	0.001	0.000	0.000	0.000	0.000
213	Q	311	TRP	0	0.043	0.030	46.088	0.000	0.000	0.000	0.000	0.000	0.000
214	Q	312	ASN	0	0.024	0.002	44.602	0.003	0.003	0.000	0.000	0.000	0.000
215	Q	313	SER	0	-0.053	-0.039	48.749	0.000	0.000	0.000	0.000	0.000	0.000
216	Q	314	LEU	0	-0.032	-0.017	51.972	0.000	0.000	0.000	0.000	0.000	0.000
217	Q	315	LEU	0	-0.002	0.005	48.203	0.001	0.001	0.000	0.000	0.000	0.000
218	Q	316	GLN	0	0.000	-0.005	51.160	-0.001	-0.001	0.000	0.000	0.000	0.000
219	Q	317	GLU	-1	-0.814	-0.907	53.505	0.001	0.001	0.000	0.000	0.000	0.000
220	Q	318	ALA	0	0.018	0.005	55.163	0.000	0.000	0.000	0.000	0.000	0.000
221	Q	319	GLN	0	-0.008	0.002	52.595	0.000	0.000	0.000	0.000	0.000	0.000
222	Q	320	SER	0	-0.049	-0.009	57.110	-0.001	-0.001	0.000	0.000	0.000	0.000
223	Q	321	CYS	0	-0.139	-0.062	59.889	-0.001	-0.001	0.000	0.000	0.000	0.000
224	Q	322	GLY	0	0.152	0.075	61.684	0.001	0.001	0.000	0.000	0.000	0.000
225	Q	323	ASN	0	-0.060	-0.033	62.876	0.001	0.001	0.000	0.000	0.000	0.000
226	Q	324	GLN	0	-0.030	-0.025	64.492	0.000	0.000	0.000	0.000	0.000	0.000
227	Q	325	GLY	0	0.028	0.016	64.606	0.000	0.000	0.000	0.000	0.000	0.000
228	Q	326	VAL	0	-0.049	-0.017	58.620	0.001	0.001	0.000	0.000	0.000	0.000
229	Q	327	ASN	0	-0.004	0.007	57.986	0.000	0.000	0.000	0.000	0.000	0.000
230	Q	328	PHE	0	0.000	-0.021	52.631	-0.001	-0.001	0.000	0.000	0.000	0.000
231	Q	329	THR	0	0.029	0.015	50.455	0.000	0.000	0.000	0.000	0.000	0.000
232	Q	330	GLY	0	-0.018	0.001	48.349	0.001	0.001	0.000	0.000	0.000	0.000
233	Q	331	ASP	-1	-0.903	-0.937	45.640	0.031	0.031	0.000	0.000	0.000	0.000
234	Q	332	GLU	-1	-0.971	-1.010	48.083	0.026	0.026	0.000	0.000	0.000	0.000
235	Q	333	ILE	0	-0.020	-0.010	51.671	-0.001	-0.001	0.000	0.000	0.000	0.000
236	Q	334	LEU	0	-0.027	-0.011	54.860	0.000	0.000	0.000	0.000	0.000	0.000
237	Q	335	VAL	0	0.010	-0.011	58.092	-0.001	-0.001	0.000	0.000	0.000	0.000
238	Q	336	PRO	0	-0.027	-0.006	61.325	0.000	0.000	0.000	0.000	0.000	0.000
239	Q	337	ILE	0	-0.050	-0.022	64.198	-0.001	-0.001	0.000	0.000	0.000	0.000
240	Q	338	SER	0	-0.052	-0.043	66.842	0.001	0.001	0.000	0.000	0.000	0.000
241	Q	339	ASP	-1	-0.885	-0.958	69.161	0.015	0.015	0.000	0.000	0.000	0.000
242	Q	340	ASP	-1	-0.946	-0.979	66.864	0.020	0.020	0.000	0.000	0.000	0.000
243	Q	341	HIS	0	0.043	0.051	65.132	0.001	0.001	0.000	0.000	0.000	0.000
244	Q	342	VAL	0	-0.026	-0.022	59.809	-0.001	-0.001	0.000	0.000	0.000	0.000
245	Q	343	VAL	0	-0.014	-0.008	58.915	0.000	0.000	0.000	0.000	0.000	0.000
246	Q	344	ARG	1	0.969	0.994	50.733	-0.028	-0.028	0.000	0.000	0.000	0.000
247	Q	345	ILE	0	-0.034	-0.027	53.098	0.000	0.000	0.000	0.000	0.000	0.000
248	Q	346	THR	0	0.033	0.008	48.887	0.001	0.001	0.000	0.000	0.000	0.000
249	Q	347	LEU	0	0.023	0.028	43.834	-0.002	-0.002	0.000	0.000	0.000	0.000
250	Q	348	GLU	-1	-0.919	-0.960	45.741	0.029	0.029	0.000	0.000	0.000	0.000
251	Q	349	THR	0	-0.022	-0.020	40.335	-0.002	-0.002	0.000	0.000	0.000	0.000
252	Q	350	SER	0	-0.048	-0.011	37.795	0.005	0.005	0.000	0.000	0.000	0.000
253	Q	369	SER	0	0.041	-0.002	63.486	0.001	0.001	0.000	0.000	0.000	0.000
254	Q	370	THR	0	-0.007	-0.012	65.614	0.000	0.000	0.000	0.000	0.000	0.000
255	Q	371	ASN	0	-0.005	0.004	68.162	-0.001	-0.001	0.000	0.000	0.000	0.000
256	Q	372	PHE	0	0.077	0.038	69.733	0.000	0.000	0.000	0.000	0.000	0.000
257	Q	373	VAL	0	-0.039	-0.012	70.050	0.000	0.000	0.000	0.000	0.000	0.000
258	Q	374	THR	0	0.099	0.036	70.774	0.000	0.000	0.000	0.000	0.000	0.000
259	Q	375	ILE	0	0.064	0.041	66.716	0.000	0.000	0.000	0.000	0.000	0.000
260	Q	376	LYS	1	0.877	0.927	64.759	-0.017	-0.017	0.000	0.000	0.000	0.000
261	Q	377	GLN	0	0.007	0.002	66.836	0.000	0.000	0.000	0.000	0.000	0.000
262	Q	378	GLU	-1	-0.905	-0.940	67.512	0.015	0.015	0.000	0.000	0.000	0.000
263	Q	379	LYS	1	0.963	0.968	61.201	-0.020	-0.020	0.000	0.000	0.000	0.000
264	Q	380	GLU	-1	-0.968	-0.970	63.511	0.009	0.009	0.000	0.000	0.000	0.000
265	Q	381	LEU	0	0.028	0.012	64.509	-0.001	-0.001	0.000	0.000	0.000	0.000
266	Q	382	LEU	0	0.025	-0.003	63.018	-0.001	-0.001	0.000	0.000	0.000	0.000
267	Q	383	LYS	1	0.850	0.938	56.642	-0.010	-0.010	0.000	0.000	0.000	0.000
268	Q	384	CYS	0	-0.018	-0.009	60.790	-0.001	-0.001	0.000	0.000	0.000	0.000
269	Q	385	LEU	0	0.005	0.008	62.878	-0.001	-0.001	0.000	0.000	0.000	0.000
270	Q	386	CYS	0	-0.004	0.015	58.059	-0.001	-0.001	0.000	0.000	0.000	0.000
271	Q	387	ASP	-1	-0.779	-0.866	57.571	0.007	0.007	0.000	0.000	0.000	0.000
272	Q	388	THR	0	-0.064	-0.038	58.818	-0.001	-0.001	0.000	0.000	0.000	0.000
273	Q	389	LEU	0	0.013	0.014	59.826	-0.001	-0.001	0.000	0.000	0.000	0.000
274	Q	390	ASN	0	0.047	0.018	53.153	-0.002	-0.002	0.000	0.000	0.000	0.000
275	Q	391	ALA	0	0.015	0.018	56.476	-0.002	-0.002	0.000	0.000	0.000	0.000
276	Q	392	ILE	0	-0.037	-0.028	58.123	-0.002	-0.002	0.000	0.000	0.000	0.000
277	Q	393	ALA	0	0.008	-0.001	56.271	-0.001	-0.001	0.000	0.000	0.000	0.000
278	Q	394	HIS	1	0.832	0.881	50.555	-0.001	-0.001	0.000	0.000	0.000	0.000
279	Q	395	ILE	0	-0.013	0.005	55.378	-0.002	-0.002	0.000	0.000	0.000	0.000
280	Q	396	LEU	0	-0.034	-0.021	58.321	-0.001	-0.001	0.000	0.000	0.000	0.000
281	Q	397	PHE	0	0.018	0.011	49.915	-0.001	-0.001	0.000	0.000	0.000	0.000
282	Q	398	LEU	0	0.022	0.021	54.642	-0.002	-0.002	0.000	0.000	0.000	0.000
283	Q	399	LYS	1	0.927	0.980	55.635	0.006	0.006	0.000	0.000	0.000	0.000
284	Q	400	HIS	0	-0.068	-0.042	53.933	-0.001	-0.001	0.000	0.000	0.000	0.000
285	Q	401	CYS	0	0.002	0.009	52.402	-0.001	-0.001	0.000	0.000	0.000	0.000
286	Q	402	ARG	1	0.933	0.948	54.554	0.016	0.016	0.000	0.000	0.000	0.000
287	Q	403	LYS	1	0.850	0.914	57.177	0.009	0.009	0.000	0.000	0.000	0.000
288	Q	404	SER	0	0.016	0.001	53.968	0.000	0.000	0.000	0.000	0.000	0.000
289	Q	405	ASP	-1	-0.882	-0.923	53.334	-0.026	-0.026	0.000	0.000	0.000	0.000
290	Q	406	ARG	1	0.853	0.924	55.808	0.017	0.017	0.000	0.000	0.000	0.000
291	Q	407	ARG	1	0.924	0.967	56.634	0.013	0.013	0.000	0.000	0.000	0.000
292	Q	408	SER	0	-0.002	0.009	53.694	0.000	0.000	0.000	0.000	0.000	0.000
293	Q	409	GLN	0	-0.058	-0.016	55.653	-0.003	-0.003	0.000	0.000	0.000	0.000
294	Q	410	GLN	0	-0.031	-0.009	58.358	0.002	0.002	0.000	0.000	0.000	0.000
295	Q	418	ASP	-1	-0.932	-0.975	54.049	-0.016	-0.016	0.000	0.000	0.000	0.000
296	Q	419	ALA	0	-0.010	-0.008	56.517	0.001	0.001	0.000	0.000	0.000	0.000
297	Q	420	ASN	0	-0.090	-0.061	58.981	0.000	0.000	0.000	0.000	0.000	0.000
298	Q	421	ALA	0	0.089	0.056	56.486	0.000	0.000	0.000	0.000	0.000	0.000
299	Q	422	PRO	0	-0.042	-0.008	54.804	-0.001	-0.001	0.000	0.000	0.000	0.000
300	Q	423	LEU	0	-0.025	-0.024	57.846	0.001	0.001	0.000	0.000	0.000	0.000
301	Q	424	ILE	0	0.024	-0.020	56.471	0.001	0.001	0.000	0.000	0.000	0.000
302	Q	425	LEU	0	0.066	0.057	57.360	0.000	0.000	0.000	0.000	0.000	0.000
303	Q	426	ARG	1	0.852	0.921	60.108	0.000	0.000	0.000	0.000	0.000	0.000
304	Q	427	PRO	0	-0.091	-0.050	62.601	0.000	0.000	0.000	0.000	0.000	0.000
305	Q	428	LEU	0	0.067	0.041	60.678	0.000	0.000	0.000	0.000	0.000	0.000
306	Q	429	ILE	0	0.035	0.020	62.303	0.000	0.000	0.000	0.000	0.000	0.000
307	Q	430	PHE	0	-0.065	-0.039	65.798	0.000	0.000	0.000	0.000	0.000	0.000
308	Q	431	TYR	0	-0.007	-0.032	67.994	0.000	0.000	0.000	0.000	0.000	0.000
309	Q	432	TYR	0	0.038	0.032	67.395	0.000	0.000	0.000	0.000	0.000	0.000
310	Q	433	ASN	0	0.041	-0.002	69.058	0.001	0.001	0.000	0.000	0.000	0.000
311	Q	434	LEU	0	-0.006	0.020	71.738	0.000	0.000	0.000	0.000	0.000	0.000
312	Q	435	ASN	0	0.003	0.024	72.372	0.001	0.001	0.000	0.000	0.000	0.000
313	Q	436	GLN	0	0.026	0.025	71.673	0.001	0.001	0.000	0.000	0.000	0.000
314	Q	437	GLU	-1	-0.854	-0.938	74.753	0.005	0.005	0.000	0.000	0.000	0.000
315	Q	438	SER	0	-0.082	-0.065	77.202	0.000	0.000	0.000	0.000	0.000	0.000
316	Q	439	LEU	0	0.021	0.005	76.298	0.000	0.000	0.000	0.000	0.000	0.000
317	Q	440	GLU	-1	-0.926	-0.965	78.878	0.008	0.008	0.000	0.000	0.000	0.000
318	Q	441	PHE	0	-0.003	-0.011	80.530	0.000	0.000	0.000	0.000	0.000	0.000
319	Q	442	GLN	0	-0.035	-0.025	82.007	0.000	0.000	0.000	0.000	0.000	0.000
320	Q	443	ARG	1	0.901	0.956	81.799	-0.008	-0.008	0.000	0.000	0.000	0.000
321	Q	444	TRP	0	-0.010	-0.008	84.166	0.000	0.000	0.000	0.000	0.000	0.000
322	Q	445	LEU	0	-0.027	-0.038	86.456	0.000	0.000	0.000	0.000	0.000	0.000
323	Q	446	LYS	1	0.940	0.989	82.816	-0.006	-0.006	0.000	0.000	0.000	0.000
324	Q	447	GLN	0	0.003	0.013	87.195	0.000	0.000	0.000	0.000	0.000	0.000
325	Q	448	ARG	1	0.869	0.952	88.925	-0.007	-0.007	0.000	0.000	0.000	0.000
326	Q	449	ASP	-1	-0.875	-0.941	92.422	0.006	0.006	0.000	0.000	0.000	0.000
327	Q	450	ILE	0	-0.010	0.007	91.871	0.000	0.000	0.000	0.000	0.000	0.000
328	Q	451	SER	0	-0.020	-0.003	91.614	0.000	0.000	0.000	0.000	0.000	0.000
329	Q	452	PHE	0	0.015	0.003	84.996	0.000	0.000	0.000	0.000	0.000	0.000
330	Q	453	LYS	1	0.912	0.954	88.042	-0.002	-0.002	0.000	0.000	0.000	0.000
331	Q	454	PHE	0	0.022	0.000	78.605	0.000	0.000	0.000	0.000	0.000	0.000
332	Q	455	MET	0	-0.020	-0.015	83.334	0.000	0.000	0.000	0.000	0.000	0.000
333	Q	456	PRO	0	-0.014	0.008	78.022	0.000	0.000	0.000	0.000	0.000	0.000
334	Q	457	ASN	0	0.024	0.012	78.697	0.000	0.000	0.000	0.000	0.000	0.000
335	Q	458	TYR	0	0.033	0.005	73.284	0.000	0.000	0.000	0.000	0.000	0.000
336	Q	459	PRO	0	-0.006	-0.004	71.367	0.000	0.000	0.000	0.000	0.000	0.000
337	Q	460	TRP	0	0.034	0.000	69.318	-0.001	-0.001	0.000	0.000	0.000	0.000
338	Q	461	GLU	-1	-0.980	-0.979	71.156	-0.003	-0.003	0.000	0.000	0.000	0.000
339	Q	462	LYS	1	0.896	0.959	74.182	0.007	0.007	0.000	0.000	0.000	0.000
340	Q	463	ALA	0	0.008	0.010	69.738	0.000	0.000	0.000	0.000	0.000	0.000
341	Q	464	LYS	1	0.868	0.935	71.200	0.012	0.012	0.000	0.000	0.000	0.000
342	Q	465	ASP	-1	-0.830	-0.913	66.055	-0.013	-0.013	0.000	0.000	0.000	0.000
343	Q	466	PHE	0	0.047	-0.001	62.184	0.001	0.001	0.000	0.000	0.000	0.000
344	Q	467	LEU	0	0.011	0.009	61.013	0.000	0.000	0.000	0.000	0.000	0.000
345	Q	468	GLU	-1	-0.834	-0.909	63.939	-0.011	-0.011	0.000	0.000	0.000	0.000
346	Q	469	LEU	0	-0.002	0.007	64.415	0.001	0.001	0.000	0.000	0.000	0.000
347	Q	470	GLU	-1	-0.808	-0.895	59.847	-0.012	-0.012	0.000	0.000	0.000	0.000
348	Q	471	ASN	0	-0.063	-0.052	63.672	0.001	0.001	0.000	0.000	0.000	0.000
349	Q	472	SER	0	-0.047	-0.031	66.162	0.001	0.001	0.000	0.000	0.000	0.000
350	Q	473	LEU	0	-0.004	0.022	63.284	0.001	0.001	0.000	0.000	0.000	0.000
351	Q	474	SER	0	-0.045	-0.037	65.440	-0.001	-0.001	0.000	0.000	0.000	0.000
352	Q	475	ILE	0	0.036	0.026	67.902	0.000	0.000	0.000	0.000	0.000	0.000
353	Q	476	ASN	0	-0.027	-0.006	69.918	0.000	0.000	0.000	0.000	0.000	0.000
354	Q	477	ARG	1	0.938	0.950	72.538	0.007	0.007	0.000	0.000	0.000	0.000
355	Q	478	LEU	0	0.048	0.050	72.907	0.000	0.000	0.000	0.000	0.000	0.000
356	Q	479	SER	0	-0.066	-0.034	75.834	0.000	0.000	0.000	0.000	0.000	0.000
357	Q	480	ILE	0	0.018	0.009	76.935	0.000	0.000	0.000	0.000	0.000	0.000
358	Q	481	SER	0	-0.027	-0.001	81.072	0.000	0.000	0.000	0.000	0.000	0.000
359	Q	482	TRP	0	0.004	0.010	81.657	0.000	0.000	0.000	0.000	0.000	0.000
360	Q	483	ARG	1	0.942	0.976	86.858	0.000	0.000	0.000	0.000	0.000	0.000
361	Q	484	ILE	0	-0.009	0.002	89.099	0.000	0.000	0.000	0.000	0.000	0.000
362	Q	485	MET	0	-0.034	-0.024	91.771	0.000	0.000	0.000	0.000	0.000	0.000
363	Q	486	VAL	0	0.025	0.019	95.362	0.000	0.000	0.000	0.000	0.000	0.000
364	Q	487	SER	0	0.091	0.038	97.116	0.000	0.000	0.000	0.000	0.000	0.000
365	Q	488	ASN	0	-0.050	-0.029	99.439	0.000	0.000	0.000	0.000	0.000	0.000
366	Q	489	PHE	0	-0.026	-0.019	101.431	0.000	0.000	0.000	0.000	0.000	0.000
367	Q	490	GLU	-1	-0.853	-0.920	100.932	0.002	0.002	0.000	0.000	0.000	0.000
368	Q	491	PRO	0	-0.055	-0.009	99.801	0.000	0.000	0.000	0.000	0.000	0.000
369	Q	492	ALA	0	-0.020	-0.020	95.071	0.000	0.000	0.000	0.000	0.000	0.000
370	Q	493	ILE	0	-0.004	-0.001	92.559	0.000	0.000	0.000	0.000	0.000	0.000
371	Q	494	PHE	0	-0.052	-0.031	91.054	0.000	0.000	0.000	0.000	0.000	0.000
372	Q	495	ILE	0	0.013	-0.008	85.739	0.000	0.000	0.000	0.000	0.000	0.000
373	Q	496	GLN	0	0.016	0.015	83.893	0.000	0.000	0.000	0.000	0.000	0.000
374	Q	497	HIS	1	0.884	0.944	78.093	-0.002	-0.002	0.000	0.000	0.000	0.000
375	Q	498	THR	0	0.033	0.002	78.823	0.000	0.000	0.000	0.000	0.000	0.000
376	Q	499	PRO	0	-0.006	0.010	75.168	0.000	0.000	0.000	0.000	0.000	0.000
377	Q	500	THR	0	0.012	-0.004	73.327	-0.001	-0.001	0.000	0.000	0.000	0.000
378	Q	501	LEU	0	0.030	0.020	66.533	0.001	0.001	0.000	0.000	0.000	0.000
379	Q	502	HIS	0	0.018	0.019	69.812	0.000	0.000	0.000	0.000	0.000	0.000
380	Q	503	GLY	0	0.021	-0.005	71.608	0.000	0.000	0.000	0.000	0.000	0.000
381	Q	504	THR	0	-0.060	-0.048	73.097	0.000	0.000	0.000	0.000	0.000	0.000
382	Q	505	ASP	-1	-0.828	-0.909	75.435	0.005	0.005	0.000	0.000	0.000	0.000
383	Q	506	LYS	1	0.997	1.004	77.190	0.000	0.000	0.000	0.000	0.000	0.000
384	Q	507	SER	0	-0.051	-0.056	80.190	0.000	0.000	0.000	0.000	0.000	0.000
385	Q	508	VAL	0	-0.011	0.032	78.171	-0.001	-0.001	0.000	0.000	0.000	0.000
386	Q	509	TRP	0	0.022	0.025	80.460	0.000	0.000	0.000	0.000	0.000	0.000
387	Q	510	ARG	1	0.928	0.976	84.501	0.001	0.001	0.000	0.000	0.000	0.000
388	Q	511	CYS	0	-0.006	-0.006	87.552	0.000	0.000	0.000	0.000	0.000	0.000
389	Q	512	LYS	1	0.935	0.979	90.625	0.001	0.001	0.000	0.000	0.000	0.000
390	Q	513	ASP	-1	-0.777	-0.912	93.676	0.001	0.001	0.000	0.000	0.000	0.000
391	Q	514	GLN	0	-0.032	-0.017	96.806	0.000	0.000	0.000	0.000	0.000	0.000
392	Q	515	TYR	0	-0.014	0.023	99.871	0.000	0.000	0.000	0.000	0.000	0.000
393	Q	516	SER	0	0.030	0.008	96.567	0.000	0.000	0.000	0.000	0.000	0.000
394	Q	517	SER	0	-0.047	-0.031	91.658	0.000	0.000	0.000	0.000	0.000	0.000
395	Q	518	ASN	0	-0.017	-0.001	91.958	0.000	0.000	0.000	0.000	0.000	0.000
396	Q	519	GLN	0	-0.010	-0.014	85.178	0.000	0.000	0.000	0.000	0.000	0.000
397	Q	520	PHE	0	0.007	-0.006	86.542	0.000	0.000	0.000	0.000	0.000	0.000
398	Q	521	SER	0	0.036	0.002	83.210	0.000	0.000	0.000	0.000	0.000	0.000
399	Q	522	SER	0	0.015	0.014	81.548	0.000	0.000	0.000	0.000	0.000	0.000
400	Q	523	LEU	0	0.047	0.026	81.681	0.000	0.000	0.000	0.000	0.000	0.000
401	Q	524	LYS	1	0.941	0.964	79.221	-0.007	-0.007	0.000	0.000	0.000	0.000
402	Q	525	ASN	0	-0.039	-0.022	85.012	0.000	0.000	0.000	0.000	0.000	0.000
403	Q	526	VAL	0	0.042	0.022	85.287	0.000	0.000	0.000	0.000	0.000	0.000
404	Q	527	CYS	0	0.002	-0.001	86.436	0.000	0.000	0.000	0.000	0.000	0.000
405	Q	528	GLN	0	0.057	0.032	88.798	0.000	0.000	0.000	0.000	0.000	0.000
406	Q	529	TYR	0	-0.012	0.004	91.157	0.000	0.000	0.000	0.000	0.000	0.000
407	Q	530	ILE	0	-0.041	-0.023	90.318	0.000	0.000	0.000	0.000	0.000	0.000
408	Q	531	GLU	-1	-0.848	-0.937	92.541	0.006	0.006	0.000	0.000	0.000	0.000
409	Q	532	HIS	0	-0.040	-0.018	94.912	0.000	0.000	0.000	0.000	0.000	0.000
410	Q	533	HIS	1	0.767	0.874	96.106	-0.003	-0.003	0.000	0.000	0.000	0.000
411	Q	534	ILE	0	0.008	0.025	95.934	0.000	0.000	0.000	0.000	0.000	0.000
412	Q	535	ASN	0	0.020	-0.007	98.894	0.000	0.000	0.000	0.000	0.000	0.000
413	Q	536	SER	0	-0.021	-0.003	100.442	0.000	0.000	0.000	0.000	0.000	0.000
414	Q	537	LEU	0	-0.029	0.010	100.861	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)