FMO DATABASE

FMODB ID: 6NNYZ

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	OptAll
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
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-5814592.628738
FMO2-HF: Nuclear repulsion	5646250.827411
FMO2-HF: Total energy	-168341.801326
FMO2-MP2: Total energy	-168828.206577

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.
-14.968	-8.031	5.447	-4.072	-8.311	-0.033

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 : -0.027 / 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	-0.024	-0.009	3.848	-2.540	-1.140	-0.012	-0.650	-0.738	0.004
4	Q	102	GLN	0	-0.005	-0.008	6.288	-0.182	-0.182	0.000	0.000	0.000	0.000
5	Q	103	ALA	0	-0.004	-0.011	4.017	-0.144	0.067	0.001	-0.030	-0.181	0.000
6	Q	104	TYR	0	0.058	0.019	2.384	-4.352	-1.149	3.736	-1.676	-5.263	-0.016
7	Q	105	LYS	1	0.890	0.950	4.786	1.450	1.537	-0.001	-0.005	-0.081	0.000
8	Q	106	LYS	1	0.931	0.967	7.374	0.994	0.994	0.000	0.000	0.000	0.000
9	Q	107	GLU	-1	-0.864	-0.939	2.622	-11.125	-9.089	1.723	-1.711	-2.048	-0.021
10	Q	108	LEU	0	-0.010	-0.001	7.430	0.378	0.378	0.000	0.000	0.000	0.000
11	Q	109	ILE	0	-0.024	-0.025	9.965	0.243	0.243	0.000	0.000	0.000	0.000
12	Q	110	GLU	-1	-0.919	-0.949	9.679	-0.949	-0.949	0.000	0.000	0.000	0.000
13	Q	111	GLN	0	-0.011	-0.015	9.978	0.251	0.251	0.000	0.000	0.000	0.000
14	Q	112	ILE	0	-0.027	-0.007	12.667	0.131	0.131	0.000	0.000	0.000	0.000
15	Q	113	MET	0	-0.008	-0.003	15.229	0.106	0.106	0.000	0.000	0.000	0.000
16	Q	114	ILE	0	0.015	0.025	13.559	0.077	0.077	0.000	0.000	0.000	0.000
17	Q	115	ALA	0	0.012	0.011	16.795	0.059	0.059	0.000	0.000	0.000	0.000
18	Q	116	GLN	0	-0.025	-0.015	18.703	0.077	0.077	0.000	0.000	0.000	0.000
19	Q	117	THR	0	-0.006	-0.027	19.929	0.044	0.044	0.000	0.000	0.000	0.000
20	Q	118	GLU	-1	-0.925	-0.946	21.314	-0.254	-0.254	0.000	0.000	0.000	0.000
21	Q	119	CYS	0	-0.077	-0.048	22.417	0.028	0.028	0.000	0.000	0.000	0.000
22	Q	120	SER	0	0.008	-0.003	24.765	0.016	0.016	0.000	0.000	0.000	0.000
23	Q	121	LEU	0	0.032	0.019	25.280	0.025	0.025	0.000	0.000	0.000	0.000
24	Q	122	ALA	0	0.005	0.012	27.491	0.021	0.021	0.000	0.000	0.000	0.000
25	Q	123	LEU	0	-0.011	0.013	29.143	0.016	0.016	0.000	0.000	0.000	0.000
26	Q	124	ASP	-1	-0.770	-0.879	29.893	-0.170	-0.170	0.000	0.000	0.000	0.000
27	Q	125	MET	0	-0.031	-0.001	32.048	0.013	0.013	0.000	0.000	0.000	0.000
28	Q	126	THR	0	0.001	-0.033	32.978	0.011	0.011	0.000	0.000	0.000	0.000
29	Q	127	SER	0	0.030	0.006	34.974	0.006	0.006	0.000	0.000	0.000	0.000
30	Q	128	LEU	0	-0.003	-0.001	35.779	0.010	0.010	0.000	0.000	0.000	0.000
31	Q	129	LEU	0	-0.066	0.000	38.076	0.009	0.009	0.000	0.000	0.000	0.000
32	Q	130	LEU	0	0.005	-0.017	38.402	0.007	0.007	0.000	0.000	0.000	0.000
33	Q	131	SER	0	-0.005	0.001	40.927	0.008	0.008	0.000	0.000	0.000	0.000
34	Q	132	LYS	1	0.816	0.911	42.770	0.090	0.090	0.000	0.000	0.000	0.000
35	Q	133	PHE	0	-0.057	-0.027	44.217	0.005	0.005	0.000	0.000	0.000	0.000
36	Q	134	LYS	1	0.821	0.887	44.412	0.098	0.098	0.000	0.000	0.000	0.000
37	Q	135	GLU	-1	-0.783	-0.851	43.885	-0.098	-0.098	0.000	0.000	0.000	0.000
38	Q	136	ASN	0	0.066	0.019	42.171	0.002	0.002	0.000	0.000	0.000	0.000
39	Q	137	SER	0	-0.073	-0.037	39.965	-0.007	-0.007	0.000	0.000	0.000	0.000
40	Q	138	ILE	0	0.011	0.001	38.570	-0.006	-0.006	0.000	0.000	0.000	0.000
41	Q	139	GLU	-1	-0.947	-0.981	37.828	-0.131	-0.131	0.000	0.000	0.000	0.000
42	Q	140	THR	0	-0.029	-0.016	33.356	-0.005	-0.005	0.000	0.000	0.000	0.000
43	Q	141	ILE	0	-0.080	-0.017	32.800	-0.010	-0.010	0.000	0.000	0.000	0.000
44	Q	142	SER	0	-0.006	-0.026	30.234	0.005	0.005	0.000	0.000	0.000	0.000
45	Q	143	PRO	0	0.017	-0.008	31.113	0.011	0.011	0.000	0.000	0.000	0.000
46	Q	144	PHE	0	0.029	0.019	31.666	0.010	0.010	0.000	0.000	0.000	0.000
47	Q	145	LEU	0	0.069	0.053	32.471	0.012	0.012	0.000	0.000	0.000	0.000
48	Q	146	LYS	1	0.853	0.924	35.195	0.115	0.115	0.000	0.000	0.000	0.000
49	Q	147	SER	0	-0.071	-0.037	36.443	0.009	0.009	0.000	0.000	0.000	0.000
50	Q	148	THR	0	-0.027	-0.023	36.093	0.006	0.006	0.000	0.000	0.000	0.000
51	Q	149	VAL	0	-0.005	0.009	37.155	0.005	0.005	0.000	0.000	0.000	0.000
52	Q	150	PRO	0	-0.017	0.002	39.915	-0.003	-0.003	0.000	0.000	0.000	0.000
53	Q	151	PRO	0	0.047	0.013	42.244	-0.004	-0.004	0.000	0.000	0.000	0.000
54	Q	152	SER	0	-0.016	-0.019	43.355	0.006	0.006	0.000	0.000	0.000	0.000
55	Q	153	SER	0	-0.006	-0.003	40.937	0.006	0.006	0.000	0.000	0.000	0.000
56	Q	154	LEU	0	-0.020	0.010	36.756	0.001	0.001	0.000	0.000	0.000	0.000
57	Q	155	GLN	0	0.023	-0.006	41.449	0.001	0.001	0.000	0.000	0.000	0.000
58	Q	156	PHE	0	-0.006	-0.001	41.938	-0.002	-0.002	0.000	0.000	0.000	0.000
59	Q	157	SER	0	0.027	0.008	43.728	0.005	0.005	0.000	0.000	0.000	0.000
60	Q	158	ARG	1	0.934	0.975	44.825	0.084	0.084	0.000	0.000	0.000	0.000
61	Q	159	SER	0	-0.001	-0.021	44.503	0.005	0.005	0.000	0.000	0.000	0.000
62	Q	160	GLN	0	0.011	0.000	39.811	-0.008	-0.008	0.000	0.000	0.000	0.000
63	Q	161	PRO	0	-0.006	0.034	42.464	-0.001	-0.001	0.000	0.000	0.000	0.000
64	Q	162	PRO	0	0.010	0.003	38.032	-0.001	-0.001	0.000	0.000	0.000	0.000
65	Q	163	GLU	-1	-0.919	-0.978	38.712	-0.078	-0.078	0.000	0.000	0.000	0.000
66	Q	164	SER	0	-0.030	-0.014	37.577	-0.008	-0.008	0.000	0.000	0.000	0.000
67	Q	165	LYS	1	0.833	0.899	30.629	0.144	0.144	0.000	0.000	0.000	0.000
68	Q	166	GLU	-1	-0.801	-0.874	34.025	-0.102	-0.102	0.000	0.000	0.000	0.000
69	Q	167	SER	0	-0.029	-0.039	30.365	-0.008	-0.008	0.000	0.000	0.000	0.000
70	Q	168	ASP	-1	-0.774	-0.863	29.742	-0.158	-0.158	0.000	0.000	0.000	0.000
71	Q	169	ALA	0	0.037	0.027	30.348	-0.013	-0.013	0.000	0.000	0.000	0.000
72	Q	170	THR	0	-0.063	-0.050	30.725	-0.005	-0.005	0.000	0.000	0.000	0.000
73	Q	171	LEU	0	0.018	0.017	25.091	-0.008	-0.008	0.000	0.000	0.000	0.000
74	Q	172	ALA	0	0.038	0.020	26.710	-0.019	-0.019	0.000	0.000	0.000	0.000
75	Q	173	LYS	1	0.836	0.913	28.242	0.137	0.137	0.000	0.000	0.000	0.000
76	Q	174	CYS	0	-0.051	-0.033	25.297	-0.007	-0.007	0.000	0.000	0.000	0.000
77	Q	175	TRP	0	0.058	0.015	22.147	-0.013	-0.013	0.000	0.000	0.000	0.000
78	Q	176	LYS	1	0.943	1.007	23.941	0.220	0.220	0.000	0.000	0.000	0.000
79	Q	177	GLU	-1	-0.766	-0.885	25.929	-0.180	-0.180	0.000	0.000	0.000	0.000
80	Q	178	LYS	1	0.936	0.971	21.581	0.175	0.175	0.000	0.000	0.000	0.000
81	Q	179	SER	0	-0.020	-0.004	21.027	-0.024	-0.024	0.000	0.000	0.000	0.000
82	Q	180	LEU	0	0.023	0.007	22.060	-0.020	-0.020	0.000	0.000	0.000	0.000
83	Q	181	THR	0	0.025	-0.008	23.383	-0.010	-0.010	0.000	0.000	0.000	0.000
84	Q	182	SER	0	-0.014	-0.020	18.206	0.008	0.008	0.000	0.000	0.000	0.000
85	Q	183	SER	0	0.004	0.020	19.406	-0.040	-0.040	0.000	0.000	0.000	0.000
86	Q	184	CYS	0	-0.036	-0.023	21.434	0.000	0.000	0.000	0.000	0.000	0.000
87	Q	185	LYS	1	0.854	0.928	18.891	0.299	0.299	0.000	0.000	0.000	0.000
88	Q	186	PHE	0	0.091	0.048	14.211	0.001	0.001	0.000	0.000	0.000	0.000
89	Q	187	LEU	0	-0.010	-0.004	18.398	-0.014	-0.014	0.000	0.000	0.000	0.000
90	Q	188	PHE	0	-0.007	-0.005	21.661	0.014	0.014	0.000	0.000	0.000	0.000
91	Q	189	GLU	-1	-0.892	-0.952	15.680	-0.468	-0.468	0.000	0.000	0.000	0.000
92	Q	190	ALA	0	-0.070	-0.038	18.040	-0.015	-0.015	0.000	0.000	0.000	0.000
93	Q	191	LYS	1	0.824	0.895	18.962	0.229	0.229	0.000	0.000	0.000	0.000
94	Q	192	GLU	-1	-0.818	-0.885	20.497	-0.195	-0.195	0.000	0.000	0.000	0.000
95	Q	193	ARG	1	0.968	0.990	14.982	0.630	0.630	0.000	0.000	0.000	0.000
96	Q	194	LEU	0	-0.010	-0.009	18.685	0.008	0.008	0.000	0.000	0.000	0.000
97	Q	195	THR	0	-0.018	-0.013	20.821	0.027	0.027	0.000	0.000	0.000	0.000
98	Q	196	SER	0	0.023	0.016	20.221	0.011	0.011	0.000	0.000	0.000	0.000
99	Q	197	VAL	0	-0.014	-0.002	18.442	0.012	0.012	0.000	0.000	0.000	0.000
100	Q	198	VAL	0	0.024	0.010	21.460	0.021	0.021	0.000	0.000	0.000	0.000
101	Q	199	GLU	-1	-0.916	-0.956	25.069	-0.132	-0.132	0.000	0.000	0.000	0.000
102	Q	200	THR	0	-0.050	-0.033	22.093	0.011	0.011	0.000	0.000	0.000	0.000
103	Q	201	GLU	-1	-0.911	-0.964	23.831	-0.198	-0.198	0.000	0.000	0.000	0.000
104	Q	202	HIS	0	0.010	0.002	25.977	0.010	0.010	0.000	0.000	0.000	0.000
105	Q	203	GLU	-1	-0.852	-0.907	26.415	-0.079	-0.079	0.000	0.000	0.000	0.000
106	Q	204	TYR	0	-0.040	-0.023	26.721	0.011	0.011	0.000	0.000	0.000	0.000
107	Q	205	TYR	0	0.002	-0.009	27.876	0.016	0.016	0.000	0.000	0.000	0.000
108	Q	206	THR	0	-0.071	-0.044	31.467	0.012	0.012	0.000	0.000	0.000	0.000
109	Q	207	GLU	-1	-0.775	-0.856	31.850	-0.036	-0.036	0.000	0.000	0.000	0.000
110	Q	208	LEU	0	0.001	-0.005	30.088	0.008	0.008	0.000	0.000	0.000	0.000
111	Q	209	VAL	0	-0.001	0.001	34.161	0.004	0.004	0.000	0.000	0.000	0.000
112	Q	210	LYS	1	0.863	0.923	35.275	0.057	0.057	0.000	0.000	0.000	0.000
113	Q	211	VAL	0	-0.004	0.002	35.736	0.005	0.005	0.000	0.000	0.000	0.000
114	Q	212	LYS	1	0.958	0.973	38.478	0.078	0.078	0.000	0.000	0.000	0.000
115	Q	213	GLU	-1	-0.943	-0.966	40.186	-0.057	-0.057	0.000	0.000	0.000	0.000
116	Q	214	ALA	0	-0.068	-0.036	41.724	0.003	0.003	0.000	0.000	0.000	0.000
117	Q	215	SER	0	-0.060	-0.029	43.312	0.002	0.002	0.000	0.000	0.000	0.000
118	Q	216	TRP	0	-0.001	0.007	40.158	0.001	0.001	0.000	0.000	0.000	0.000
119	Q	217	PRO	0	-0.020	-0.014	40.945	-0.005	-0.005	0.000	0.000	0.000	0.000
120	Q	218	LEU	0	-0.003	0.006	35.182	0.001	0.001	0.000	0.000	0.000	0.000
121	Q	219	PHE	0	-0.003	-0.006	35.918	-0.003	-0.003	0.000	0.000	0.000	0.000
122	Q	220	ASN	0	-0.004	0.004	31.169	-0.007	-0.007	0.000	0.000	0.000	0.000
123	Q	221	SER	0	0.036	0.031	30.758	0.001	0.001	0.000	0.000	0.000	0.000
124	Q	222	GLN	0	0.082	0.024	30.294	-0.013	-0.013	0.000	0.000	0.000	0.000
125	Q	223	GLY	0	0.020	0.019	28.058	-0.010	-0.010	0.000	0.000	0.000	0.000
126	Q	224	SER	0	-0.100	-0.058	26.095	-0.011	-0.011	0.000	0.000	0.000	0.000
127	Q	225	ASN	0	-0.035	-0.021	24.323	-0.013	-0.013	0.000	0.000	0.000	0.000
128	Q	226	HIS	0	0.079	0.056	23.479	-0.015	-0.015	0.000	0.000	0.000	0.000
129	Q	227	LEU	0	0.023	0.016	27.470	0.008	0.008	0.000	0.000	0.000	0.000
130	Q	228	SER	0	-0.046	-0.032	30.385	0.006	0.006	0.000	0.000	0.000	0.000
131	Q	229	VAL	0	0.053	0.019	33.089	-0.002	-0.002	0.000	0.000	0.000	0.000
132	Q	230	GLN	0	0.017	0.007	36.432	0.001	0.001	0.000	0.000	0.000	0.000
133	Q	231	TYR	0	0.050	0.005	35.672	0.000	0.000	0.000	0.000	0.000	0.000
134	Q	232	SER	0	-0.032	-0.026	39.883	0.002	0.002	0.000	0.000	0.000	0.000
135	Q	233	CYS	0	-0.049	-0.011	42.725	0.001	0.001	0.000	0.000	0.000	0.000
136	Q	234	LEU	0	0.001	-0.012	44.643	0.000	0.000	0.000	0.000	0.000	0.000
137	Q	235	GLY	0	-0.002	0.009	46.906	0.001	0.001	0.000	0.000	0.000	0.000
138	Q	236	GLY	0	0.004	-0.006	46.902	0.002	0.002	0.000	0.000	0.000	0.000
139	Q	237	ILE	0	-0.099	-0.041	47.598	-0.002	-0.002	0.000	0.000	0.000	0.000
140	Q	238	SER	0	-0.032	-0.055	42.811	-0.003	-0.003	0.000	0.000	0.000	0.000
141	Q	239	LEU	0	-0.013	-0.004	43.146	0.000	0.000	0.000	0.000	0.000	0.000
142	Q	240	GLY	0	-0.004	0.006	39.140	-0.004	-0.004	0.000	0.000	0.000	0.000
143	Q	241	LEU	0	-0.022	-0.001	35.989	-0.001	-0.001	0.000	0.000	0.000	0.000
144	Q	242	GLY	0	0.020	0.009	32.777	0.006	0.006	0.000	0.000	0.000	0.000
145	Q	243	LEU	0	-0.038	-0.024	27.403	-0.007	-0.007	0.000	0.000	0.000	0.000
146	Q	244	ILE	0	-0.006	0.009	29.391	0.009	0.009	0.000	0.000	0.000	0.000
147	Q	245	ARG	1	0.827	0.914	21.333	0.097	0.097	0.000	0.000	0.000	0.000
148	Q	246	MET	0	0.054	0.027	21.664	0.017	0.017	0.000	0.000	0.000	0.000
149	Q	247	LYS	1	0.954	0.992	22.391	-0.054	-0.054	0.000	0.000	0.000	0.000
150	Q	248	PRO	0	-0.028	-0.021	17.910	-0.002	-0.002	0.000	0.000	0.000	0.000
151	Q	249	GLU	-1	-0.945	-0.985	18.668	0.128	0.128	0.000	0.000	0.000	0.000
152	Q	250	SER	0	-0.001	-0.004	20.934	0.010	0.010	0.000	0.000	0.000	0.000
153	Q	251	LYS	1	0.830	0.924	22.028	0.072	0.072	0.000	0.000	0.000	0.000
154	Q	252	SER	0	-0.007	-0.007	23.665	-0.004	-0.004	0.000	0.000	0.000	0.000
155	Q	253	PHE	0	-0.007	-0.019	26.009	-0.005	-0.005	0.000	0.000	0.000	0.000
156	Q	254	GLU	-1	-0.849	-0.901	25.232	-0.015	-0.015	0.000	0.000	0.000	0.000
157	Q	255	VAL	0	-0.018	-0.009	29.317	-0.014	-0.014	0.000	0.000	0.000	0.000
158	Q	256	GLN	0	-0.010	-0.015	24.035	0.002	0.002	0.000	0.000	0.000	0.000
159	Q	257	SER	0	0.024	-0.007	29.244	-0.008	-0.008	0.000	0.000	0.000	0.000
160	Q	258	SER	0	-0.014	-0.015	31.517	0.005	0.005	0.000	0.000	0.000	0.000
161	Q	259	LEU	0	-0.034	0.003	33.309	0.004	0.004	0.000	0.000	0.000	0.000
162	Q	260	LEU	0	0.008	0.004	34.305	0.004	0.004	0.000	0.000	0.000	0.000
163	Q	261	TYR	0	0.044	0.014	35.777	0.005	0.005	0.000	0.000	0.000	0.000
164	Q	262	SER	0	-0.013	-0.003	34.713	-0.004	-0.004	0.000	0.000	0.000	0.000
165	Q	263	GLN	0	-0.036	-0.034	36.417	0.000	0.000	0.000	0.000	0.000	0.000
166	Q	264	ALA	0	0.046	0.023	40.253	0.003	0.003	0.000	0.000	0.000	0.000
167	Q	265	ALA	0	-0.019	0.001	43.183	-0.004	-0.004	0.000	0.000	0.000	0.000
168	Q	266	LEU	0	-0.032	-0.005	46.933	0.002	0.002	0.000	0.000	0.000	0.000
169	Q	267	LYS	1	0.816	0.905	50.087	-0.035	-0.035	0.000	0.000	0.000	0.000
170	Q	268	ILE	0	-0.042	-0.006	52.117	0.000	0.000	0.000	0.000	0.000	0.000
171	Q	269	SER	0	-0.011	-0.035	55.745	0.001	0.001	0.000	0.000	0.000	0.000
172	Q	270	ILE	0	-0.005	-0.004	57.642	-0.001	-0.001	0.000	0.000	0.000	0.000
173	Q	271	LEU	0	-0.040	-0.014	57.155	0.001	0.001	0.000	0.000	0.000	0.000
174	Q	272	ASN	0	-0.028	-0.039	61.214	-0.003	-0.003	0.000	0.000	0.000	0.000
175	Q	273	LYS	1	0.841	0.922	63.712	-0.022	-0.022	0.000	0.000	0.000	0.000
176	Q	274	ASP	-1	-0.886	-0.936	64.101	0.030	0.030	0.000	0.000	0.000	0.000
177	Q	275	ARG	1	0.773	0.884	59.796	-0.025	-0.025	0.000	0.000	0.000	0.000
178	Q	276	ASP	-1	-0.808	-0.894	58.909	0.036	0.036	0.000	0.000	0.000	0.000
179	Q	277	GLU	-1	-0.833	-0.900	54.311	0.031	0.031	0.000	0.000	0.000	0.000
180	Q	278	ILE	0	-0.005	0.018	58.431	0.000	0.000	0.000	0.000	0.000	0.000
181	Q	279	GLY	0	-0.039	-0.032	59.337	0.000	0.000	0.000	0.000	0.000	0.000
182	Q	280	SER	0	-0.027	-0.050	55.162	-0.001	-0.001	0.000	0.000	0.000	0.000
183	Q	281	SER	0	-0.059	-0.041	55.570	-0.001	-0.001	0.000	0.000	0.000	0.000
184	Q	282	THR	0	0.018	0.001	48.846	0.001	0.001	0.000	0.000	0.000	0.000
185	Q	283	TRP	0	-0.039	-0.008	49.206	0.000	0.000	0.000	0.000	0.000	0.000
186	Q	284	SER	0	-0.018	-0.011	48.699	0.002	0.002	0.000	0.000	0.000	0.000
187	Q	285	TRP	0	0.020	0.013	46.070	-0.003	-0.003	0.000	0.000	0.000	0.000
188	Q	286	PRO	0	0.001	0.004	49.145	0.002	0.002	0.000	0.000	0.000	0.000
189	Q	287	SER	0	0.007	-0.008	47.170	-0.001	-0.001	0.000	0.000	0.000	0.000
190	Q	288	GLN	0	0.000	0.004	45.323	0.001	0.001	0.000	0.000	0.000	0.000
191	Q	289	ASN	0	-0.010	-0.001	44.811	0.002	0.002	0.000	0.000	0.000	0.000
192	Q	290	CYS	0	-0.018	0.001	40.673	-0.004	-0.004	0.000	0.000	0.000	0.000
193	Q	291	ASN	0	0.016	0.002	41.111	0.003	0.003	0.000	0.000	0.000	0.000
194	Q	292	SER	0	-0.036	-0.037	36.080	0.002	0.002	0.000	0.000	0.000	0.000
195	Q	293	VAL	0	0.010	0.003	32.392	0.006	0.006	0.000	0.000	0.000	0.000
196	Q	294	LEU	0	0.041	0.029	31.885	0.004	0.004	0.000	0.000	0.000	0.000
197	Q	295	LEU	0	0.012	-0.010	34.543	0.002	0.002	0.000	0.000	0.000	0.000
198	Q	296	LYS	1	0.832	0.912	36.793	0.012	0.012	0.000	0.000	0.000	0.000
199	Q	297	ASP	-1	-0.819	-0.907	32.250	-0.005	-0.005	0.000	0.000	0.000	0.000
200	Q	298	ILE	0	-0.026	-0.007	35.928	0.002	0.002	0.000	0.000	0.000	0.000
201	Q	299	TYR	0	0.032	0.016	37.958	0.000	0.000	0.000	0.000	0.000	0.000
202	Q	300	LYS	1	0.834	0.898	38.086	-0.004	-0.004	0.000	0.000	0.000	0.000
203	Q	301	LEU	0	0.015	0.001	33.992	0.003	0.003	0.000	0.000	0.000	0.000
204	Q	302	GLN	0	-0.034	-0.008	38.529	0.000	0.000	0.000	0.000	0.000	0.000
205	Q	303	GLU	-1	-0.838	-0.905	42.060	0.006	0.006	0.000	0.000	0.000	0.000
206	Q	304	ILE	0	0.000	0.002	38.840	0.002	0.002	0.000	0.000	0.000	0.000
207	Q	305	LEU	0	0.025	0.014	39.965	0.002	0.002	0.000	0.000	0.000	0.000
208	Q	306	PHE	0	-0.004	-0.002	42.399	0.000	0.000	0.000	0.000	0.000	0.000
209	Q	307	GLU	-1	-0.746	-0.866	45.248	0.010	0.010	0.000	0.000	0.000	0.000
210	Q	308	MET	0	0.018	0.015	39.572	0.002	0.002	0.000	0.000	0.000	0.000
211	Q	309	ASP	-1	-0.748	-0.829	44.977	-0.007	-0.007	0.000	0.000	0.000	0.000
212	Q	310	ILE	0	-0.042	0.000	47.246	0.000	0.000	0.000	0.000	0.000	0.000
213	Q	311	TRP	0	0.010	0.019	46.533	0.000	0.000	0.000	0.000	0.000	0.000
214	Q	312	ASN	0	-0.026	-0.029	44.943	0.001	0.001	0.000	0.000	0.000	0.000
215	Q	313	SER	0	-0.045	-0.039	48.982	0.000	0.000	0.000	0.000	0.000	0.000
216	Q	314	LEU	0	-0.005	-0.007	52.237	0.000	0.000	0.000	0.000	0.000	0.000
217	Q	315	LEU	0	0.013	0.020	49.008	0.000	0.000	0.000	0.000	0.000	0.000
218	Q	316	GLN	0	0.010	0.003	51.538	-0.001	-0.001	0.000	0.000	0.000	0.000
219	Q	317	GLU	-1	-0.754	-0.870	54.120	0.003	0.003	0.000	0.000	0.000	0.000
220	Q	318	ALA	0	0.025	0.008	55.645	0.000	0.000	0.000	0.000	0.000	0.000
221	Q	319	GLN	0	-0.009	-0.002	53.346	-0.001	-0.001	0.000	0.000	0.000	0.000
222	Q	320	SER	0	-0.073	-0.024	57.438	-0.001	-0.001	0.000	0.000	0.000	0.000
223	Q	321	CYS	0	-0.094	-0.040	60.314	-0.001	-0.001	0.000	0.000	0.000	0.000
224	Q	322	GLY	0	0.108	0.062	62.006	0.001	0.001	0.000	0.000	0.000	0.000
225	Q	323	ASN	0	-0.061	-0.032	62.852	0.001	0.001	0.000	0.000	0.000	0.000
226	Q	324	GLN	0	-0.045	-0.030	64.916	0.000	0.000	0.000	0.000	0.000	0.000
227	Q	325	GLY	0	0.020	0.016	65.147	0.001	0.001	0.000	0.000	0.000	0.000
228	Q	326	VAL	0	-0.055	-0.021	59.017	0.001	0.001	0.000	0.000	0.000	0.000
229	Q	327	ASN	0	-0.024	-0.016	58.403	0.001	0.001	0.000	0.000	0.000	0.000
230	Q	328	PHE	0	0.003	-0.017	53.431	-0.001	-0.001	0.000	0.000	0.000	0.000
231	Q	329	THR	0	-0.035	-0.033	49.651	0.000	0.000	0.000	0.000	0.000	0.000
232	Q	330	GLY	0	0.010	0.011	48.271	0.000	0.000	0.000	0.000	0.000	0.000
233	Q	331	ASP	-1	-0.833	-0.883	45.984	0.038	0.038	0.000	0.000	0.000	0.000
234	Q	332	GLU	-1	-0.857	-0.906	48.142	0.033	0.033	0.000	0.000	0.000	0.000
235	Q	333	ILE	0	-0.025	-0.016	51.847	-0.001	-0.001	0.000	0.000	0.000	0.000
236	Q	334	LEU	0	-0.008	0.007	55.198	0.000	0.000	0.000	0.000	0.000	0.000
237	Q	335	VAL	0	0.007	-0.010	58.522	-0.001	-0.001	0.000	0.000	0.000	0.000
238	Q	336	PRO	0	0.009	0.009	61.899	0.001	0.001	0.000	0.000	0.000	0.000
239	Q	337	ILE	0	-0.044	-0.011	64.918	-0.002	-0.002	0.000	0.000	0.000	0.000
240	Q	338	SER	0	-0.018	-0.012	67.588	0.000	0.000	0.000	0.000	0.000	0.000
241	Q	339	ASP	-1	-0.849	-0.944	69.778	0.021	0.021	0.000	0.000	0.000	0.000
242	Q	340	ASP	-1	-0.830	-0.914	67.643	0.025	0.025	0.000	0.000	0.000	0.000
243	Q	341	HIS	0	0.014	0.029	65.491	0.002	0.002	0.000	0.000	0.000	0.000
244	Q	342	VAL	0	-0.025	-0.025	60.578	-0.001	-0.001	0.000	0.000	0.000	0.000
245	Q	343	VAL	0	-0.011	-0.001	59.437	0.001	0.001	0.000	0.000	0.000	0.000
246	Q	344	ARG	1	0.869	0.922	51.291	-0.035	-0.035	0.000	0.000	0.000	0.000
247	Q	345	ILE	0	-0.029	-0.022	53.520	-0.001	-0.001	0.000	0.000	0.000	0.000
248	Q	346	THR	0	0.021	-0.022	49.449	0.002	0.002	0.000	0.000	0.000	0.000
249	Q	347	LEU	0	-0.001	0.008	43.998	-0.003	-0.003	0.000	0.000	0.000	0.000
250	Q	348	GLU	-1	-0.842	-0.911	45.881	0.040	0.040	0.000	0.000	0.000	0.000
251	Q	349	THR	0	-0.025	-0.027	40.772	-0.003	-0.003	0.000	0.000	0.000	0.000
252	Q	350	SER	0	-0.044	-0.009	38.472	0.005	0.005	0.000	0.000	0.000	0.000
253	Q	369	SER	0	0.050	0.010	63.509	0.001	0.001	0.000	0.000	0.000	0.000
254	Q	370	THR	0	0.023	-0.001	65.888	0.000	0.000	0.000	0.000	0.000	0.000
255	Q	371	ASN	0	-0.027	0.000	68.490	-0.001	-0.001	0.000	0.000	0.000	0.000
256	Q	372	PHE	0	0.071	0.029	70.234	-0.001	-0.001	0.000	0.000	0.000	0.000
257	Q	373	VAL	0	-0.033	-0.001	70.530	0.000	0.000	0.000	0.000	0.000	0.000
258	Q	374	THR	0	0.077	0.029	71.166	0.001	0.001	0.000	0.000	0.000	0.000
259	Q	375	ILE	0	0.078	0.040	67.502	0.000	0.000	0.000	0.000	0.000	0.000
260	Q	376	LYS	1	0.875	0.925	65.068	-0.025	-0.025	0.000	0.000	0.000	0.000
261	Q	377	GLN	0	0.036	0.016	67.026	0.000	0.000	0.000	0.000	0.000	0.000
262	Q	378	GLU	-1	-0.928	-0.954	68.012	0.021	0.021	0.000	0.000	0.000	0.000
263	Q	379	LYS	1	0.912	0.949	61.117	-0.029	-0.029	0.000	0.000	0.000	0.000
264	Q	380	GLU	-1	-0.966	-0.969	63.799	0.017	0.017	0.000	0.000	0.000	0.000
265	Q	381	LEU	0	0.022	0.011	64.877	-0.001	-0.001	0.000	0.000	0.000	0.000
266	Q	382	LEU	0	0.024	0.003	63.653	-0.001	-0.001	0.000	0.000	0.000	0.000
267	Q	383	LYS	1	0.827	0.919	56.812	-0.020	-0.020	0.000	0.000	0.000	0.000
268	Q	384	CYS	0	-0.011	-0.010	61.152	-0.001	-0.001	0.000	0.000	0.000	0.000
269	Q	385	LEU	0	0.006	0.010	63.256	-0.001	-0.001	0.000	0.000	0.000	0.000
270	Q	386	CYS	0	-0.029	0.000	58.518	0.000	0.000	0.000	0.000	0.000	0.000
271	Q	387	ASP	-1	-0.771	-0.857	57.643	0.016	0.016	0.000	0.000	0.000	0.000
272	Q	388	THR	0	-0.059	-0.044	59.212	-0.002	-0.002	0.000	0.000	0.000	0.000
273	Q	389	LEU	0	0.003	0.001	60.601	-0.002	-0.002	0.000	0.000	0.000	0.000
274	Q	390	ASN	0	0.041	0.011	53.231	-0.003	-0.003	0.000	0.000	0.000	0.000
275	Q	391	ALA	0	0.009	0.019	56.504	-0.001	-0.001	0.000	0.000	0.000	0.000
276	Q	392	ILE	0	-0.019	-0.018	58.228	-0.002	-0.002	0.000	0.000	0.000	0.000
277	Q	393	ALA	0	0.021	0.012	56.495	-0.002	-0.002	0.000	0.000	0.000	0.000
278	Q	394	HIS	1	0.819	0.878	50.703	-0.009	-0.009	0.000	0.000	0.000	0.000
279	Q	395	ILE	0	-0.015	0.002	55.533	-0.002	-0.002	0.000	0.000	0.000	0.000
280	Q	396	LEU	0	-0.028	-0.024	58.442	-0.002	-0.002	0.000	0.000	0.000	0.000
281	Q	397	PHE	0	0.029	0.016	49.877	-0.001	-0.001	0.000	0.000	0.000	0.000
282	Q	398	LEU	0	0.023	0.024	54.456	-0.002	-0.002	0.000	0.000	0.000	0.000
283	Q	399	LYS	1	0.812	0.897	55.745	0.003	0.003	0.000	0.000	0.000	0.000
284	Q	400	HIS	0	-0.035	-0.027	54.734	0.000	0.000	0.000	0.000	0.000	0.000
285	Q	401	CYS	0	0.017	0.020	52.544	-0.001	-0.001	0.000	0.000	0.000	0.000
286	Q	402	ARG	1	0.948	0.958	54.504	0.011	0.011	0.000	0.000	0.000	0.000
287	Q	403	LYS	1	0.785	0.895	57.443	0.006	0.006	0.000	0.000	0.000	0.000
288	Q	404	SER	0	0.019	-0.021	53.838	0.000	0.000	0.000	0.000	0.000	0.000
289	Q	405	ASP	-1	-0.867	-0.922	53.477	-0.023	-0.023	0.000	0.000	0.000	0.000
290	Q	406	ARG	1	0.901	0.960	55.721	0.015	0.015	0.000	0.000	0.000	0.000
291	Q	407	ARG	1	0.805	0.913	56.725	0.012	0.012	0.000	0.000	0.000	0.000
292	Q	408	SER	0	-0.034	-0.016	53.930	-0.001	-0.001	0.000	0.000	0.000	0.000
293	Q	409	GLN	0	-0.069	-0.031	55.893	-0.003	-0.003	0.000	0.000	0.000	0.000
294	Q	410	GLN	0	-0.055	-0.026	58.718	0.002	0.002	0.000	0.000	0.000	0.000
295	Q	418	ASP	-1	-0.777	-0.884	54.558	-0.013	-0.013	0.000	0.000	0.000	0.000
296	Q	419	ALA	0	0.003	0.001	56.727	0.000	0.000	0.000	0.000	0.000	0.000
297	Q	420	ASN	0	-0.042	-0.036	58.864	0.001	0.001	0.000	0.000	0.000	0.000
298	Q	421	ALA	0	0.069	0.052	56.734	0.001	0.001	0.000	0.000	0.000	0.000
299	Q	422	PRO	0	0.006	0.007	54.692	-0.001	-0.001	0.000	0.000	0.000	0.000
300	Q	423	LEU	0	-0.031	-0.001	57.950	0.001	0.001	0.000	0.000	0.000	0.000
301	Q	424	ILE	0	0.000	-0.008	56.444	0.000	0.000	0.000	0.000	0.000	0.000
302	Q	425	LEU	0	0.028	0.013	58.375	0.001	0.001	0.000	0.000	0.000	0.000
303	Q	426	ARG	1	0.786	0.863	60.645	-0.002	-0.002	0.000	0.000	0.000	0.000
304	Q	427	PRO	0	-0.034	-0.026	63.092	0.000	0.000	0.000	0.000	0.000	0.000
305	Q	428	LEU	0	0.035	0.027	61.239	0.000	0.000	0.000	0.000	0.000	0.000
306	Q	429	ILE	0	0.065	0.034	62.393	0.001	0.001	0.000	0.000	0.000	0.000
307	Q	430	PHE	0	-0.036	-0.010	66.113	0.000	0.000	0.000	0.000	0.000	0.000
308	Q	431	TYR	0	-0.016	-0.043	68.234	0.000	0.000	0.000	0.000	0.000	0.000
309	Q	432	TYR	0	0.039	0.033	67.646	0.000	0.000	0.000	0.000	0.000	0.000
310	Q	433	ASN	0	0.000	-0.024	69.131	0.001	0.001	0.000	0.000	0.000	0.000
311	Q	434	LEU	0	-0.006	0.010	72.013	0.000	0.000	0.000	0.000	0.000	0.000
312	Q	435	ASN	0	-0.005	0.014	72.521	0.001	0.001	0.000	0.000	0.000	0.000
313	Q	436	GLN	0	0.022	0.018	72.322	0.001	0.001	0.000	0.000	0.000	0.000
314	Q	437	GLU	-1	-0.791	-0.884	75.224	0.006	0.006	0.000	0.000	0.000	0.000
315	Q	438	SER	0	-0.076	-0.068	77.400	0.000	0.000	0.000	0.000	0.000	0.000
316	Q	439	LEU	0	0.025	0.010	76.529	0.000	0.000	0.000	0.000	0.000	0.000
317	Q	440	GLU	-1	-0.805	-0.886	79.349	0.011	0.011	0.000	0.000	0.000	0.000
318	Q	441	PHE	0	0.013	0.002	81.044	0.000	0.000	0.000	0.000	0.000	0.000
319	Q	442	GLN	0	0.014	-0.002	81.946	0.000	0.000	0.000	0.000	0.000	0.000
320	Q	443	ARG	1	0.813	0.897	82.215	-0.011	-0.011	0.000	0.000	0.000	0.000
321	Q	444	TRP	0	-0.004	-0.013	84.521	0.000	0.000	0.000	0.000	0.000	0.000
322	Q	445	LEU	0	-0.047	-0.042	86.963	0.000	0.000	0.000	0.000	0.000	0.000
323	Q	446	LYS	1	0.878	0.945	83.615	-0.009	-0.009	0.000	0.000	0.000	0.000
324	Q	447	GLN	0	0.007	0.018	88.037	0.000	0.000	0.000	0.000	0.000	0.000
325	Q	448	ARG	1	0.817	0.890	89.822	-0.009	-0.009	0.000	0.000	0.000	0.000
326	Q	449	ASP	-1	-0.911	-0.944	92.583	0.008	0.008	0.000	0.000	0.000	0.000
327	Q	450	ILE	0	-0.001	0.017	92.352	0.000	0.000	0.000	0.000	0.000	0.000
328	Q	451	SER	0	-0.007	0.000	92.038	0.000	0.000	0.000	0.000	0.000	0.000
329	Q	452	PHE	0	0.032	0.015	85.455	0.000	0.000	0.000	0.000	0.000	0.000
330	Q	453	LYS	1	0.861	0.921	88.225	-0.005	-0.005	0.000	0.000	0.000	0.000
331	Q	454	PHE	0	0.030	0.009	78.973	0.000	0.000	0.000	0.000	0.000	0.000
332	Q	455	MET	0	0.005	0.012	83.458	0.000	0.000	0.000	0.000	0.000	0.000
333	Q	456	PRO	0	0.033	0.029	78.015	-0.001	-0.001	0.000	0.000	0.000	0.000
334	Q	457	ASN	0	-0.002	0.006	78.604	0.000	0.000	0.000	0.000	0.000	0.000
335	Q	458	TYR	0	0.042	0.014	73.294	0.000	0.000	0.000	0.000	0.000	0.000
336	Q	459	PRO	0	-0.014	-0.007	71.682	0.000	0.000	0.000	0.000	0.000	0.000
337	Q	460	TRP	0	0.013	-0.014	69.586	-0.001	-0.001	0.000	0.000	0.000	0.000
338	Q	461	GLU	-1	-0.908	-0.939	71.398	0.002	0.002	0.000	0.000	0.000	0.000
339	Q	462	LYS	1	0.873	0.937	74.144	0.004	0.004	0.000	0.000	0.000	0.000
340	Q	463	ALA	0	-0.004	0.015	69.518	-0.001	-0.001	0.000	0.000	0.000	0.000
341	Q	464	LYS	1	0.811	0.870	71.042	0.008	0.008	0.000	0.000	0.000	0.000
342	Q	465	ASP	-1	-0.777	-0.886	65.019	-0.010	-0.010	0.000	0.000	0.000	0.000
343	Q	466	PHE	0	0.056	0.023	62.114	0.001	0.001	0.000	0.000	0.000	0.000
344	Q	467	LEU	0	0.004	0.005	60.858	0.000	0.000	0.000	0.000	0.000	0.000
345	Q	468	GLU	-1	-0.793	-0.866	63.948	-0.008	-0.008	0.000	0.000	0.000	0.000
346	Q	469	LEU	0	0.002	0.023	64.873	0.001	0.001	0.000	0.000	0.000	0.000
347	Q	470	GLU	-1	-0.818	-0.901	59.569	-0.008	-0.008	0.000	0.000	0.000	0.000
348	Q	471	ASN	0	-0.056	-0.043	63.750	0.001	0.001	0.000	0.000	0.000	0.000
349	Q	472	SER	0	-0.015	-0.021	66.180	0.000	0.000	0.000	0.000	0.000	0.000
350	Q	473	LEU	0	0.012	0.025	63.537	0.001	0.001	0.000	0.000	0.000	0.000
351	Q	474	SER	0	-0.051	-0.029	65.721	-0.001	-0.001	0.000	0.000	0.000	0.000
352	Q	475	ILE	0	0.056	0.035	68.152	0.000	0.000	0.000	0.000	0.000	0.000
353	Q	476	ASN	0	-0.021	-0.013	70.122	0.000	0.000	0.000	0.000	0.000	0.000
354	Q	477	ARG	1	0.916	0.944	72.998	0.006	0.006	0.000	0.000	0.000	0.000
355	Q	478	LEU	0	0.044	0.053	73.433	0.000	0.000	0.000	0.000	0.000	0.000
356	Q	479	SER	0	-0.050	-0.035	76.041	0.000	0.000	0.000	0.000	0.000	0.000
357	Q	480	ILE	0	-0.001	0.001	77.114	0.000	0.000	0.000	0.000	0.000	0.000
358	Q	481	SER	0	-0.020	-0.012	81.228	0.000	0.000	0.000	0.000	0.000	0.000
359	Q	482	TRP	0	-0.030	-0.020	81.766	0.001	0.001	0.000	0.000	0.000	0.000
360	Q	483	ARG	1	0.884	0.934	87.330	-0.003	-0.003	0.000	0.000	0.000	0.000
361	Q	484	ILE	0	-0.003	0.002	89.751	0.000	0.000	0.000	0.000	0.000	0.000
362	Q	485	MET	0	-0.032	-0.012	92.497	-0.001	-0.001	0.000	0.000	0.000	0.000
363	Q	486	VAL	0	0.025	0.015	96.066	0.000	0.000	0.000	0.000	0.000	0.000
364	Q	487	SER	0	0.086	0.038	97.727	0.000	0.000	0.000	0.000	0.000	0.000
365	Q	488	ASN	0	-0.063	-0.031	99.924	0.000	0.000	0.000	0.000	0.000	0.000
366	Q	489	PHE	0	-0.004	-0.009	101.856	0.000	0.000	0.000	0.000	0.000	0.000
367	Q	490	GLU	-1	-0.812	-0.898	100.802	0.004	0.004	0.000	0.000	0.000	0.000
368	Q	491	PRO	0	-0.048	-0.014	100.457	0.000	0.000	0.000	0.000	0.000	0.000
369	Q	492	ALA	0	-0.019	-0.023	95.403	0.000	0.000	0.000	0.000	0.000	0.000
370	Q	493	ILE	0	0.018	0.018	92.658	0.000	0.000	0.000	0.000	0.000	0.000
371	Q	494	PHE	0	-0.043	-0.023	91.537	0.000	0.000	0.000	0.000	0.000	0.000
372	Q	495	ILE	0	-0.004	-0.020	86.508	0.000	0.000	0.000	0.000	0.000	0.000
373	Q	496	GLN	0	0.031	0.026	83.990	0.000	0.000	0.000	0.000	0.000	0.000
374	Q	497	HIS	1	0.785	0.874	78.660	-0.004	-0.004	0.000	0.000	0.000	0.000
375	Q	498	THR	0	0.036	0.008	78.929	0.000	0.000	0.000	0.000	0.000	0.000
376	Q	499	PRO	0	0.002	0.010	75.386	0.000	0.000	0.000	0.000	0.000	0.000
377	Q	500	THR	0	0.026	0.000	73.723	-0.001	-0.001	0.000	0.000	0.000	0.000
378	Q	501	LEU	0	-0.001	0.015	66.651	0.001	0.001	0.000	0.000	0.000	0.000
379	Q	502	HIS	0	0.035	0.021	69.862	0.000	0.000	0.000	0.000	0.000	0.000
380	Q	503	GLY	0	0.028	0.008	71.791	-0.001	-0.001	0.000	0.000	0.000	0.000
381	Q	504	THR	0	-0.006	-0.018	73.595	0.000	0.000	0.000	0.000	0.000	0.000
382	Q	505	ASP	-1	-0.810	-0.892	75.955	0.007	0.007	0.000	0.000	0.000	0.000
383	Q	506	LYS	1	0.897	0.940	77.581	-0.002	-0.002	0.000	0.000	0.000	0.000
384	Q	507	SER	0	-0.021	-0.029	80.570	0.000	0.000	0.000	0.000	0.000	0.000
385	Q	508	VAL	0	0.011	0.039	78.079	-0.001	-0.001	0.000	0.000	0.000	0.000
386	Q	509	TRP	0	0.025	0.022	81.261	0.000	0.000	0.000	0.000	0.000	0.000
387	Q	510	ARG	1	0.886	0.940	84.530	0.000	0.000	0.000	0.000	0.000	0.000
388	Q	511	CYS	0	-0.008	0.014	87.710	0.000	0.000	0.000	0.000	0.000	0.000
389	Q	512	LYS	1	0.962	0.978	90.792	0.000	0.000	0.000	0.000	0.000	0.000
390	Q	513	ASP	-1	-0.769	-0.849	94.077	0.003	0.003	0.000	0.000	0.000	0.000
391	Q	514	GLN	0	-0.019	-0.009	97.320	-0.001	-0.001	0.000	0.000	0.000	0.000
392	Q	515	TYR	0	0.009	0.016	100.286	0.000	0.000	0.000	0.000	0.000	0.000
393	Q	516	SER	0	0.012	0.007	96.632	0.000	0.000	0.000	0.000	0.000	0.000
394	Q	517	SER	0	-0.106	-0.062	92.467	0.000	0.000	0.000	0.000	0.000	0.000
395	Q	518	ASN	0	0.022	0.027	92.476	0.000	0.000	0.000	0.000	0.000	0.000
396	Q	519	GLN	0	0.023	0.002	86.566	0.000	0.000	0.000	0.000	0.000	0.000
397	Q	520	PHE	0	0.012	0.001	86.868	0.000	0.000	0.000	0.000	0.000	0.000
398	Q	521	SER	0	0.016	0.008	83.162	0.000	0.000	0.000	0.000	0.000	0.000
399	Q	522	SER	0	-0.010	-0.015	81.666	0.000	0.000	0.000	0.000	0.000	0.000
400	Q	523	LEU	0	0.056	0.032	81.751	0.000	0.000	0.000	0.000	0.000	0.000
401	Q	524	LYS	1	0.914	0.935	80.333	-0.008	-0.008	0.000	0.000	0.000	0.000
402	Q	525	ASN	0	-0.001	0.015	85.390	0.000	0.000	0.000	0.000	0.000	0.000
403	Q	526	VAL	0	0.020	0.018	86.117	0.000	0.000	0.000	0.000	0.000	0.000
404	Q	527	CYS	0	-0.010	-0.001	86.330	0.000	0.000	0.000	0.000	0.000	0.000
405	Q	528	GLN	0	0.063	0.020	89.302	0.000	0.000	0.000	0.000	0.000	0.000
406	Q	529	TYR	0	-0.055	-0.057	91.710	0.000	0.000	0.000	0.000	0.000	0.000
407	Q	530	ILE	0	-0.035	-0.016	91.112	0.000	0.000	0.000	0.000	0.000	0.000
408	Q	531	GLU	-1	-0.804	-0.890	93.207	0.008	0.008	0.000	0.000	0.000	0.000
409	Q	532	HIS	0	-0.013	-0.022	95.190	0.000	0.000	0.000	0.000	0.000	0.000
410	Q	533	HIS	1	0.768	0.878	96.591	-0.004	-0.004	0.000	0.000	0.000	0.000
411	Q	534	ILE	0	0.019	0.017	96.409	0.000	0.000	0.000	0.000	0.000	0.000
412	Q	535	ASN	0	-0.009	-0.013	99.377	0.000	0.000	0.000	0.000	0.000	0.000
413	Q	536	SER	0	-0.027	-0.004	100.733	0.000	0.000	0.000	0.000	0.000	0.000
414	Q	537	LEU	0	-0.034	0.001	101.849	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)