FMO DATABASE

FMODB ID: N1M9Q

Calculation Name: 4QL6-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4QL6

Chain ID: A

ChEMBL ID:

UniProt ID: A0A0H3

Base Structure: X-ray

Registration Date: 2023-06-20

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	491
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-9357022.035212
FMO2-HF: Nuclear repulsion	9161428.911434
FMO2-HF: Total energy	-195593.123778
FMO2-MP2: Total energy	-196174.235101

3D Structure

Snapshot

Ligand structure

Ligand Interaction

Ligand binding energy

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

Interactive mode: IFIE and PIEDA for fragment #1(A:22:ALA)

Summations of interaction energy for fragment #1(A:22:ALA)

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.
-3.254	-0.036999999999999	3.024	-3.241	-2.999	-0.015

Interaction energy analysis for fragmet #1(A:22:ALA)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.026 / q_NPA : -0.019

Distance from base fragment(s) [Å]

Dist

Interaction energy by IFIE and PIEDA
[kcal/mol]

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

Fragment charge [e]

FCHARGE q_Mulliken
q_NPA q(I=>J)

Residue

Res # RES

Sort

Graph Options

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

frag_NumFragment number.	ChainChain species.	Res #Residue number.	RES3-letter code of amino acid residue, ligand and solvent molecule.	FCHARGEFormal charge [e].	q_MullikenFragment charge evaluated by Mulliken charge [e].	q_NPAFragment charge evaluated by natural population analysis(NPA) charge [e].	DISTDistance from Ligand [Å].	TotalIFIE at MP2 level [kcal/mol].	ESElectro static interaction energy by PIEDA [kcal/mol].	EXExchange-repulsion energy by PIEDA [kcal/mol].	CT+mixCharge transfer and mixing terms energy by PIEDA [kcal/mol].	DI(MP2)Dispersion energy by PIEDA [kcal/mol].	q(I=>J)Charge transfer value from I to J fragmens [e].
3	A	24	PRO	0	-0.041	0.008	3.812	-0.498	1.839	-0.023	-1.275	-1.038	0.003
4	A	25	LEU	0	0.022	0.009	6.696	0.017	0.017	0.000	0.000	0.000	0.000
5	A	26	ARG	0	0.011	0.027	9.922	0.308	0.308	0.000	0.000	0.000	0.000
6	A	27	ARG	1	0.833	0.867	13.391	0.454	0.454	0.000	0.000	0.000	0.000
7	A	28	GLN	0	0.025	-0.006	16.705	0.001	0.001	0.000	0.000	0.000	0.000
8	A	29	ASP	-1	-0.799	-0.878	11.289	-1.084	-1.084	0.000	0.000	0.000	0.000
9	A	30	VAL	0	-0.001	0.015	13.956	0.053	0.053	0.000	0.000	0.000	0.000
10	A	31	ARG	1	0.833	0.887	15.360	0.358	0.358	0.000	0.000	0.000	0.000
11	A	32	LYS	1	0.868	0.931	15.618	0.401	0.401	0.000	0.000	0.000	0.000
12	A	33	THR	0	-0.020	-0.016	12.837	0.013	0.013	0.000	0.000	0.000	0.000
13	A	34	VAL	0	0.011	-0.001	15.122	0.060	0.060	0.000	0.000	0.000	0.000
14	A	35	ASP	-1	-0.875	-0.931	18.424	-0.253	-0.253	0.000	0.000	0.000	0.000
15	A	36	LYS	1	0.899	0.963	14.235	0.267	0.267	0.000	0.000	0.000	0.000
16	A	37	LEU	0	-0.041	-0.010	17.717	0.033	0.033	0.000	0.000	0.000	0.000
17	A	38	VAL	0	-0.060	-0.038	19.498	0.030	0.030	0.000	0.000	0.000	0.000
18	A	39	GLU	-1	-0.905	-0.936	22.124	-0.153	-0.153	0.000	0.000	0.000	0.000
19	A	40	HIS	0	-0.072	-0.050	22.818	0.023	0.023	0.000	0.000	0.000	0.000
20	A	41	HIS	0	0.007	-0.008	24.698	0.011	0.011	0.000	0.000	0.000	0.000
21	A	42	ILE	0	-0.053	-0.005	26.311	0.000	0.000	0.000	0.000	0.000	0.000
22	A	43	ASP	-1	-0.766	-0.863	29.760	-0.040	-0.040	0.000	0.000	0.000	0.000
23	A	44	THR	0	-0.088	-0.047	27.515	-0.003	-0.003	0.000	0.000	0.000	0.000
24	A	45	GLN	0	0.042	0.020	26.782	-0.006	-0.006	0.000	0.000	0.000	0.000
25	A	46	GLN	0	-0.077	-0.040	26.637	-0.017	-0.017	0.000	0.000	0.000	0.000
26	A	47	ILE	0	0.015	0.017	23.143	0.011	0.011	0.000	0.000	0.000	0.000
27	A	48	SER	0	0.036	0.018	26.745	-0.002	-0.002	0.000	0.000	0.000	0.000
28	A	49	PRO	0	0.054	0.003	28.810	-0.004	-0.004	0.000	0.000	0.000	0.000
29	A	50	TYR	0	0.022	0.019	30.273	0.000	0.000	0.000	0.000	0.000	0.000
30	A	51	ILE	0	0.039	0.018	25.820	0.004	0.004	0.000	0.000	0.000	0.000
31	A	52	LEU	0	0.038	0.028	23.972	-0.001	-0.001	0.000	0.000	0.000	0.000
32	A	53	SER	0	-0.003	0.004	26.901	-0.002	-0.002	0.000	0.000	0.000	0.000
33	A	54	ARG	1	0.847	0.934	28.352	0.072	0.072	0.000	0.000	0.000	0.000
34	A	55	SER	0	-0.018	-0.004	23.056	-0.001	-0.001	0.000	0.000	0.000	0.000
35	A	56	LEU	0	-0.010	-0.010	24.280	-0.001	-0.001	0.000	0.000	0.000	0.000
36	A	57	GLU	-1	-0.865	-0.929	26.227	-0.048	-0.048	0.000	0.000	0.000	0.000
37	A	58	ASP	-1	-0.796	-0.917	23.891	-0.046	-0.046	0.000	0.000	0.000	0.000
38	A	59	TYR	0	0.021	0.025	18.476	0.016	0.016	0.000	0.000	0.000	0.000
39	A	60	VAL	0	0.004	-0.002	23.688	0.007	0.007	0.000	0.000	0.000	0.000
40	A	61	ARG	1	0.707	0.851	26.333	0.051	0.051	0.000	0.000	0.000	0.000
41	A	62	SER	0	-0.034	-0.008	21.787	0.015	0.015	0.000	0.000	0.000	0.000
42	A	63	PHE	0	-0.006	0.004	22.476	0.011	0.011	0.000	0.000	0.000	0.000
43	A	64	ASP	-1	-0.758	-0.889	23.686	-0.005	-0.005	0.000	0.000	0.000	0.000
44	A	65	SER	0	0.050	0.029	27.170	-0.002	-0.002	0.000	0.000	0.000	0.000
45	A	66	HIS	0	0.004	-0.015	28.749	-0.004	-0.004	0.000	0.000	0.000	0.000
46	A	67	LYS	1	0.782	0.906	31.007	0.018	0.018	0.000	0.000	0.000	0.000
47	A	68	ALA	0	-0.018	-0.025	31.506	0.000	0.000	0.000	0.000	0.000	0.000
48	A	69	TYR	0	-0.033	-0.033	26.837	0.004	0.004	0.000	0.000	0.000	0.000
49	A	70	LEU	0	-0.017	0.008	28.800	-0.004	-0.004	0.000	0.000	0.000	0.000
50	A	71	THR	0	0.008	-0.029	32.582	0.004	0.004	0.000	0.000	0.000	0.000
51	A	72	GLN	0	-0.023	-0.029	35.034	-0.001	-0.001	0.000	0.000	0.000	0.000
52	A	73	ASP	-1	-0.855	-0.909	36.495	-0.047	-0.047	0.000	0.000	0.000	0.000
53	A	74	GLU	-1	-0.799	-0.862	32.318	-0.054	-0.054	0.000	0.000	0.000	0.000
54	A	75	VAL	0	0.025	-0.010	31.406	-0.008	-0.008	0.000	0.000	0.000	0.000
55	A	76	PHE	0	-0.017	-0.016	32.613	-0.006	-0.006	0.000	0.000	0.000	0.000
56	A	77	SER	0	-0.041	-0.047	34.423	-0.005	-0.005	0.000	0.000	0.000	0.000
57	A	78	HIS	1	0.885	0.950	29.025	0.086	0.086	0.000	0.000	0.000	0.000
58	A	79	ALA	0	0.029	0.008	28.863	-0.011	-0.011	0.000	0.000	0.000	0.000
59	A	80	PHE	0	-0.052	-0.018	30.859	0.008	0.008	0.000	0.000	0.000	0.000
60	A	81	SER	0	0.028	0.027	34.110	0.002	0.002	0.000	0.000	0.000	0.000
61	A	82	GLU	-1	-0.884	-0.933	34.271	-0.084	-0.084	0.000	0.000	0.000	0.000
62	A	83	GLU	-1	-0.945	-0.990	34.717	-0.088	-0.088	0.000	0.000	0.000	0.000
63	A	84	ALA	0	-0.004	0.019	30.833	-0.010	-0.010	0.000	0.000	0.000	0.000
64	A	85	THR	0	-0.070	-0.083	30.068	-0.010	-0.010	0.000	0.000	0.000	0.000
65	A	86	HIS	0	-0.001	0.013	31.759	-0.003	-0.003	0.000	0.000	0.000	0.000
66	A	87	PRO	0	-0.048	-0.020	30.490	-0.004	-0.004	0.000	0.000	0.000	0.000
67	A	88	LEU	0	0.014	0.022	26.180	-0.013	-0.013	0.000	0.000	0.000	0.000
68	A	89	PHE	0	0.018	-0.010	27.135	-0.014	-0.014	0.000	0.000	0.000	0.000
69	A	90	LYS	1	0.906	0.932	27.740	0.143	0.143	0.000	0.000	0.000	0.000
70	A	91	GLN	0	0.098	0.057	26.031	-0.017	-0.017	0.000	0.000	0.000	0.000
71	A	92	TYR	0	0.062	0.029	20.551	-0.026	-0.026	0.000	0.000	0.000	0.000
72	A	93	GLN	0	-0.021	-0.001	23.315	-0.020	-0.020	0.000	0.000	0.000	0.000
73	A	94	GLU	-1	-0.988	-0.981	24.792	-0.208	-0.208	0.000	0.000	0.000	0.000
74	A	95	ASP	-1	-0.826	-0.883	19.799	-0.394	-0.394	0.000	0.000	0.000	0.000
75	A	96	ASN	0	-0.025	-0.001	20.781	-0.023	-0.023	0.000	0.000	0.000	0.000
76	A	97	PHE	0	0.039	0.002	18.780	0.015	0.015	0.000	0.000	0.000	0.000
77	A	98	SER	0	-0.008	-0.014	22.168	-0.003	-0.003	0.000	0.000	0.000	0.000
78	A	99	SER	0	0.056	0.027	24.834	-0.001	-0.001	0.000	0.000	0.000	0.000
79	A	100	PHE	0	0.043	0.019	21.048	0.007	0.007	0.000	0.000	0.000	0.000
80	A	101	LYS	1	0.877	0.938	19.232	0.211	0.211	0.000	0.000	0.000	0.000
81	A	102	GLU	-1	-0.962	-0.964	22.378	-0.122	-0.122	0.000	0.000	0.000	0.000
82	A	103	LEU	0	0.005	0.003	24.650	0.013	0.013	0.000	0.000	0.000	0.000
83	A	104	ASP	-1	-0.768	-0.861	19.628	-0.161	-0.161	0.000	0.000	0.000	0.000
84	A	105	THR	0	-0.023	-0.025	22.572	0.010	0.010	0.000	0.000	0.000	0.000
85	A	106	CYS	0	-0.068	-0.024	24.521	0.015	0.015	0.000	0.000	0.000	0.000
86	A	107	ILE	0	0.000	-0.007	22.885	0.013	0.013	0.000	0.000	0.000	0.000
87	A	108	GLN	0	0.031	-0.010	19.367	0.012	0.012	0.000	0.000	0.000	0.000
88	A	109	GLN	0	-0.033	-0.002	24.256	0.015	0.015	0.000	0.000	0.000	0.000
89	A	110	SER	0	-0.010	0.004	27.566	0.011	0.011	0.000	0.000	0.000	0.000
90	A	111	ILE	0	0.020	0.024	22.498	0.010	0.010	0.000	0.000	0.000	0.000
91	A	112	SER	0	-0.044	-0.033	25.979	0.011	0.011	0.000	0.000	0.000	0.000
92	A	113	ARG	1	0.797	0.903	27.748	0.042	0.042	0.000	0.000	0.000	0.000
93	A	114	ALA	0	-0.021	-0.017	29.574	0.005	0.005	0.000	0.000	0.000	0.000
94	A	115	ARG	1	0.813	0.904	23.727	-0.001	-0.001	0.000	0.000	0.000	0.000
95	A	116	GLU	-1	-0.963	-0.984	29.841	-0.019	-0.019	0.000	0.000	0.000	0.000
96	A	117	TRP	0	-0.023	-0.018	32.660	0.002	0.002	0.000	0.000	0.000	0.000
97	A	118	ARG	1	0.864	0.918	27.093	-0.011	-0.011	0.000	0.000	0.000	0.000
98	A	119	SER	0	0.007	0.007	32.614	0.004	0.004	0.000	0.000	0.000	0.000
99	A	120	SER	0	0.015	0.003	34.092	0.002	0.002	0.000	0.000	0.000	0.000
100	A	121	TRP	0	-0.044	-0.022	34.659	0.001	0.001	0.000	0.000	0.000	0.000
101	A	122	LEU	0	0.007	0.026	32.855	0.003	0.003	0.000	0.000	0.000	0.000
102	A	123	THR	0	-0.066	-0.023	36.529	0.002	0.002	0.000	0.000	0.000	0.000
103	A	124	ASP	-1	-0.842	-0.902	39.576	0.022	0.022	0.000	0.000	0.000	0.000
104	A	125	SER	0	0.029	-0.016	37.846	0.001	0.001	0.000	0.000	0.000	0.000
105	A	126	ILE	0	-0.036	-0.030	39.897	0.002	0.002	0.000	0.000	0.000	0.000
106	A	127	ARG	1	0.855	0.924	41.558	-0.017	-0.017	0.000	0.000	0.000	0.000
107	A	128	VAL	0	-0.013	-0.011	37.055	-0.001	-0.001	0.000	0.000	0.000	0.000
108	A	129	ILE	0	-0.061	-0.023	38.381	0.001	0.001	0.000	0.000	0.000	0.000
109	A	130	GLN	0	-0.043	0.006	41.142	-0.001	-0.001	0.000	0.000	0.000	0.000
110	A	131	ASP	-1	-0.892	-0.942	42.396	0.036	0.036	0.000	0.000	0.000	0.000
111	A	132	ALA	0	-0.054	-0.015	44.103	0.000	0.000	0.000	0.000	0.000	0.000
112	A	140	LYS	1	0.872	0.913	30.784	-0.008	-0.008	0.000	0.000	0.000	0.000
113	A	141	PRO	0	0.041	0.050	35.611	0.001	0.001	0.000	0.000	0.000	0.000
114	A	142	SER	0	0.046	0.005	37.203	-0.001	-0.001	0.000	0.000	0.000	0.000
115	A	143	ALA	0	-0.022	-0.004	37.988	-0.004	-0.004	0.000	0.000	0.000	0.000
116	A	144	TRP	0	0.058	0.020	30.435	0.004	0.004	0.000	0.000	0.000	0.000
117	A	145	ALA	0	0.002	0.021	36.826	0.001	0.001	0.000	0.000	0.000	0.000
118	A	146	SER	0	-0.040	-0.013	38.467	-0.004	-0.004	0.000	0.000	0.000	0.000
119	A	147	SER	0	0.032	0.005	40.270	0.000	0.000	0.000	0.000	0.000	0.000
120	A	148	ILE	0	0.077	0.027	36.935	0.002	0.002	0.000	0.000	0.000	0.000
121	A	149	GLU	-1	-0.890	-0.951	38.561	-0.017	-0.017	0.000	0.000	0.000	0.000
122	A	150	GLU	-1	-0.794	-0.884	40.731	-0.012	-0.012	0.000	0.000	0.000	0.000
123	A	151	VAL	0	-0.018	-0.008	34.232	0.003	0.003	0.000	0.000	0.000	0.000
124	A	152	LYS	1	0.902	0.950	36.616	0.012	0.012	0.000	0.000	0.000	0.000
125	A	153	GLN	0	-0.071	-0.036	37.985	0.002	0.002	0.000	0.000	0.000	0.000
126	A	154	ARG	1	0.896	0.952	35.993	0.014	0.014	0.000	0.000	0.000	0.000
127	A	155	GLN	0	-0.029	-0.012	30.673	0.009	0.009	0.000	0.000	0.000	0.000
128	A	156	TYR	0	-0.036	-0.037	34.645	0.005	0.005	0.000	0.000	0.000	0.000
129	A	157	ASP	-1	-0.841	-0.926	37.410	0.014	0.014	0.000	0.000	0.000	0.000
130	A	158	LEU	0	-0.043	0.005	29.850	0.004	0.004	0.000	0.000	0.000	0.000
131	A	159	LEU	0	0.000	-0.016	32.671	0.007	0.007	0.000	0.000	0.000	0.000
132	A	160	LEU	0	0.031	0.037	35.200	0.004	0.004	0.000	0.000	0.000	0.000
133	A	161	SER	0	-0.001	-0.024	34.768	0.003	0.003	0.000	0.000	0.000	0.000
134	A	162	TYR	0	-0.057	-0.041	27.817	0.002	0.002	0.000	0.000	0.000	0.000
135	A	163	ALA	0	-0.002	-0.006	34.150	0.006	0.006	0.000	0.000	0.000	0.000
136	A	164	SER	0	-0.022	0.001	37.081	0.000	0.000	0.000	0.000	0.000	0.000
137	A	165	ILE	0	-0.086	-0.033	34.546	0.000	0.000	0.000	0.000	0.000	0.000
138	A	166	TYR	0	-0.096	-0.058	32.759	0.006	0.006	0.000	0.000	0.000	0.000
139	A	167	LEU	0	0.020	0.032	39.150	-0.001	-0.001	0.000	0.000	0.000	0.000
140	A	185	LEU	0	0.033	0.010	30.194	-0.002	-0.002	0.000	0.000	0.000	0.000
141	A	186	CYS	0	0.051	0.008	29.279	0.006	0.006	0.000	0.000	0.000	0.000
142	A	187	ILE	0	0.009	0.003	28.906	0.000	0.000	0.000	0.000	0.000	0.000
143	A	188	ARG	1	0.995	1.011	23.117	-0.091	-0.091	0.000	0.000	0.000	0.000
144	A	189	GLN	0	0.004	-0.001	24.520	0.006	0.006	0.000	0.000	0.000	0.000
145	A	190	ILE	0	-0.038	-0.015	24.816	0.003	0.003	0.000	0.000	0.000	0.000
146	A	191	GLU	-1	-0.889	-0.944	23.021	0.033	0.033	0.000	0.000	0.000	0.000
147	A	192	ASN	0	-0.028	-0.016	18.840	-0.011	-0.011	0.000	0.000	0.000	0.000
148	A	193	HIS	0	-0.020	-0.004	19.387	0.014	0.014	0.000	0.000	0.000	0.000
149	A	194	GLU	-1	-0.698	-0.842	20.326	-0.011	-0.011	0.000	0.000	0.000	0.000
150	A	195	ASN	0	0.028	-0.005	18.157	-0.035	-0.035	0.000	0.000	0.000	0.000
151	A	196	PRO	0	0.056	0.038	14.367	-0.023	-0.023	0.000	0.000	0.000	0.000
152	A	197	TYR	0	-0.017	-0.008	15.713	-0.045	-0.045	0.000	0.000	0.000	0.000
153	A	198	ILE	0	-0.037	0.002	18.455	-0.026	-0.026	0.000	0.000	0.000	0.000
154	A	199	GLY	0	0.047	0.028	14.994	-0.009	-0.009	0.000	0.000	0.000	0.000
155	A	200	ILE	0	-0.084	-0.030	15.073	0.005	0.005	0.000	0.000	0.000	0.000
156	A	201	ASN	0	0.004	-0.014	11.717	0.064	0.064	0.000	0.000	0.000	0.000
157	A	202	ASP	-1	-0.911	-0.944	13.129	0.303	0.303	0.000	0.000	0.000	0.000
158	A	203	HIS	0	0.009	-0.010	13.050	-0.062	-0.062	0.000	0.000	0.000	0.000
159	A	204	GLY	0	-0.026	-0.014	15.872	-0.021	-0.021	0.000	0.000	0.000	0.000
160	A	205	TYR	0	-0.065	-0.032	14.608	-0.042	-0.042	0.000	0.000	0.000	0.000
161	A	206	ARG	1	0.815	0.897	14.573	0.138	0.138	0.000	0.000	0.000	0.000
162	A	207	MET	0	-0.020	0.030	10.713	-0.012	-0.012	0.000	0.000	0.000	0.000
163	A	208	SER	0	-0.006	-0.001	9.497	-0.069	-0.069	0.000	0.000	0.000	0.000
164	A	209	PRO	0	0.048	-0.004	11.930	-0.025	-0.025	0.000	0.000	0.000	0.000
165	A	210	GLU	-1	-0.910	-0.948	9.350	-1.093	-1.093	0.000	0.000	0.000	0.000
166	A	211	GLU	-1	-0.820	-0.921	7.127	-0.173	-0.173	0.000	0.000	0.000	0.000
167	A	212	GLU	-1	-0.857	-0.941	8.945	-0.133	-0.133	0.000	0.000	0.000	0.000
168	A	213	ALA	0	-0.027	-0.026	12.234	0.039	0.039	0.000	0.000	0.000	0.000
169	A	214	ASN	0	-0.054	-0.016	6.683	-0.251	-0.251	0.000	0.000	0.000	0.000
170	A	215	SER	0	0.007	-0.010	9.670	0.083	0.083	0.000	0.000	0.000	0.000
171	A	216	PHE	0	-0.071	-0.026	11.447	0.064	0.064	0.000	0.000	0.000	0.000
172	A	217	HIS	0	0.001	-0.015	12.269	0.135	0.135	0.000	0.000	0.000	0.000
173	A	218	VAL	0	0.024	0.019	9.908	0.046	0.046	0.000	0.000	0.000	0.000
174	A	219	ARG	1	0.837	0.901	12.951	0.211	0.211	0.000	0.000	0.000	0.000
175	A	220	ILE	0	-0.018	0.010	16.387	0.032	0.032	0.000	0.000	0.000	0.000
176	A	221	ILE	0	0.021	0.029	12.838	0.034	0.034	0.000	0.000	0.000	0.000
177	A	222	LYS	1	0.791	0.862	14.199	0.011	0.011	0.000	0.000	0.000	0.000
178	A	223	SER	0	0.002	0.005	17.611	0.023	0.023	0.000	0.000	0.000	0.000
179	A	224	ILE	0	0.000	-0.029	19.426	0.014	0.014	0.000	0.000	0.000	0.000
180	A	225	ALA	0	-0.033	-0.010	18.669	0.012	0.012	0.000	0.000	0.000	0.000
181	A	226	HIS	0	0.006	-0.002	20.713	0.021	0.021	0.000	0.000	0.000	0.000
182	A	227	SER	0	-0.069	-0.027	23.309	0.006	0.006	0.000	0.000	0.000	0.000
183	A	228	LEU	0	-0.016	-0.001	22.311	-0.001	-0.001	0.000	0.000	0.000	0.000
184	A	229	ASP	-1	-0.780	-0.850	25.638	-0.030	-0.030	0.000	0.000	0.000	0.000
185	A	230	ALA	0	0.019	0.022	25.803	-0.001	-0.001	0.000	0.000	0.000	0.000
186	A	231	HIS	0	-0.036	-0.039	25.002	0.015	0.015	0.000	0.000	0.000	0.000
187	A	232	THR	0	-0.044	-0.038	21.188	0.008	0.008	0.000	0.000	0.000	0.000
188	A	233	ALA	0	0.003	0.001	18.861	-0.002	-0.002	0.000	0.000	0.000	0.000
189	A	234	TYR	0	0.034	0.000	9.658	0.018	0.018	0.000	0.000	0.000	0.000
190	A	235	PHE	0	-0.072	-0.022	12.713	0.025	0.025	0.000	0.000	0.000	0.000
191	A	236	SER	0	-0.041	-0.055	8.778	-0.017	-0.017	0.000	0.000	0.000	0.000
192	A	237	GLN	0	0.091	0.037	2.333	-2.386	-1.506	3.047	-1.966	-1.961	-0.018
193	A	238	GLU	-1	-0.839	-0.888	5.525	0.349	0.349	0.000	0.000	0.000	0.000
194	A	239	GLU	-1	-0.890	-0.880	7.309	0.240	0.240	0.000	0.000	0.000	0.000
195	A	240	ALA	0	0.026	-0.012	10.239	-0.083	-0.083	0.000	0.000	0.000	0.000
196	A	241	LEU	0	-0.006	-0.009	6.989	0.041	0.041	0.000	0.000	0.000	0.000
197	A	342	ARG	1	0.893	0.930	36.090	-0.097	-0.097	0.000	0.000	0.000	0.000
198	A	343	VAL	0	-0.029	-0.029	37.358	-0.003	-0.003	0.000	0.000	0.000	0.000
199	A	344	ASP	-1	-0.860	-0.892	40.824	0.079	0.079	0.000	0.000	0.000	0.000
200	A	345	VAL	0	-0.001	-0.014	43.405	-0.004	-0.004	0.000	0.000	0.000	0.000
201	A	346	SER	0	-0.016	-0.006	46.959	0.000	0.000	0.000	0.000	0.000	0.000
202	A	347	TYR	0	0.035	0.010	50.244	-0.001	-0.001	0.000	0.000	0.000	0.000
203	A	348	GLU	-1	-0.837	-0.898	53.668	0.037	0.037	0.000	0.000	0.000	0.000
204	A	349	PRO	0	-0.003	0.007	56.653	-0.001	-0.001	0.000	0.000	0.000	0.000
205	A	350	TYR	0	-0.030	-0.045	60.173	-0.001	-0.001	0.000	0.000	0.000	0.000
206	A	351	GLY	0	0.045	0.025	62.110	-0.001	-0.001	0.000	0.000	0.000	0.000
207	A	352	ASN	0	-0.021	-0.020	65.624	0.001	0.001	0.000	0.000	0.000	0.000
208	A	353	GLY	0	0.026	0.001	61.894	0.000	0.000	0.000	0.000	0.000	0.000
209	A	354	ILE	0	-0.092	-0.024	55.260	0.000	0.000	0.000	0.000	0.000	0.000
210	A	355	ILE	0	0.000	0.000	54.296	-0.001	-0.001	0.000	0.000	0.000	0.000
211	A	356	GLY	0	0.006	0.002	52.201	0.002	0.002	0.000	0.000	0.000	0.000
212	A	357	LYS	1	0.842	0.919	49.085	-0.044	-0.044	0.000	0.000	0.000	0.000
213	A	358	ILE	0	0.023	0.004	44.047	0.002	0.002	0.000	0.000	0.000	0.000
214	A	359	THR	0	0.000	0.012	40.560	-0.003	-0.003	0.000	0.000	0.000	0.000
215	A	360	LEU	0	-0.029	-0.017	38.054	0.004	0.004	0.000	0.000	0.000	0.000
216	A	361	HIS	0	0.011	-0.011	35.462	-0.002	-0.002	0.000	0.000	0.000	0.000
217	A	362	SER	0	0.010	0.002	32.227	0.003	0.003	0.000	0.000	0.000	0.000
218	A	363	PHE	0	-0.011	-0.002	33.350	-0.003	-0.003	0.000	0.000	0.000	0.000
219	A	364	TYR	0	0.011	-0.016	31.567	0.003	0.003	0.000	0.000	0.000	0.000
220	A	365	GLU	-1	-0.778	-0.872	31.140	0.066	0.066	0.000	0.000	0.000	0.000
221	A	366	GLY	0	0.008	-0.006	30.855	0.011	0.011	0.000	0.000	0.000	0.000
222	A	367	GLU	-1	-0.907	-0.931	29.007	0.130	0.130	0.000	0.000	0.000	0.000
223	A	368	ASN	0	-0.042	-0.029	29.592	0.005	0.005	0.000	0.000	0.000	0.000
224	A	369	GLN	0	-0.003	0.005	33.460	-0.004	-0.004	0.000	0.000	0.000	0.000
225	A	370	VAL	0	-0.047	-0.018	35.299	-0.007	-0.007	0.000	0.000	0.000	0.000
226	A	371	SER	0	0.006	-0.007	35.109	0.003	0.003	0.000	0.000	0.000	0.000
227	A	372	SER	0	0.039	0.000	36.143	-0.002	-0.002	0.000	0.000	0.000	0.000
228	A	373	GLU	-1	-0.781	-0.886	37.902	0.048	0.048	0.000	0.000	0.000	0.000
229	A	374	GLN	0	-0.043	-0.010	38.566	-0.001	-0.001	0.000	0.000	0.000	0.000
230	A	375	ASP	-1	-0.759	-0.848	39.231	0.084	0.084	0.000	0.000	0.000	0.000
231	A	376	LEU	0	0.040	0.024	41.829	-0.002	-0.002	0.000	0.000	0.000	0.000
232	A	377	ARG	1	0.791	0.892	43.222	-0.052	-0.052	0.000	0.000	0.000	0.000
233	A	378	LYS	1	0.896	0.959	44.795	-0.072	-0.072	0.000	0.000	0.000	0.000
234	A	379	ALA	0	0.051	0.031	45.605	-0.002	-0.002	0.000	0.000	0.000	0.000
235	A	380	ILE	0	0.006	-0.007	47.481	-0.002	-0.002	0.000	0.000	0.000	0.000
236	A	381	ARG	1	0.942	0.967	49.892	-0.046	-0.046	0.000	0.000	0.000	0.000
237	A	382	GLU	-1	-0.894	-0.949	48.928	0.059	0.059	0.000	0.000	0.000	0.000
238	A	383	LEU	0	-0.050	-0.029	50.163	-0.002	-0.002	0.000	0.000	0.000	0.000
239	A	384	GLN	0	-0.046	-0.034	53.566	-0.001	-0.001	0.000	0.000	0.000	0.000
240	A	385	GLU	-1	-0.953	-0.949	55.224	0.044	0.044	0.000	0.000	0.000	0.000
241	A	386	LYS	1	0.849	0.935	55.130	-0.046	-0.046	0.000	0.000	0.000	0.000
242	A	387	ASN	0	0.029	0.009	58.420	0.000	0.000	0.000	0.000	0.000	0.000
243	A	388	LEU	0	0.000	0.008	52.913	0.000	0.000	0.000	0.000	0.000	0.000
244	A	389	LEU	0	-0.013	0.014	57.478	-0.001	-0.001	0.000	0.000	0.000	0.000
245	A	390	GLY	0	0.033	0.000	56.258	-0.002	-0.002	0.000	0.000	0.000	0.000
246	A	391	LEU	0	-0.046	-0.010	49.302	0.002	0.002	0.000	0.000	0.000	0.000
247	A	392	VAL	0	0.012	-0.005	48.402	-0.002	-0.002	0.000	0.000	0.000	0.000
248	A	393	LEU	0	-0.021	-0.016	43.321	0.003	0.003	0.000	0.000	0.000	0.000
249	A	394	ASP	-1	-0.796	-0.884	43.328	0.052	0.052	0.000	0.000	0.000	0.000
250	A	395	ILE	0	0.005	0.001	39.579	0.004	0.004	0.000	0.000	0.000	0.000
251	A	396	ARG	1	0.787	0.851	39.424	-0.050	-0.050	0.000	0.000	0.000	0.000
252	A	397	GLU	-1	-0.754	-0.849	36.470	0.061	0.061	0.000	0.000	0.000	0.000
253	A	398	ASN	0	-0.053	-0.012	35.167	0.007	0.007	0.000	0.000	0.000	0.000
254	A	399	THR	0	0.085	0.029	29.968	-0.004	-0.004	0.000	0.000	0.000	0.000
255	A	400	GLY	0	-0.033	0.000	31.220	-0.002	-0.002	0.000	0.000	0.000	0.000
256	A	401	GLY	0	0.000	-0.014	29.675	0.007	0.007	0.000	0.000	0.000	0.000
257	A	402	PHE	0	-0.012	-0.003	27.314	-0.007	-0.007	0.000	0.000	0.000	0.000
258	A	403	LEU	0	0.057	0.023	31.315	-0.004	-0.004	0.000	0.000	0.000	0.000
259	A	404	SER	0	-0.027	-0.054	32.798	-0.005	-0.005	0.000	0.000	0.000	0.000
260	A	405	GLN	0	-0.009	-0.004	34.306	-0.004	-0.004	0.000	0.000	0.000	0.000
261	A	406	ALA	0	0.053	0.041	35.805	-0.003	-0.003	0.000	0.000	0.000	0.000
262	A	407	ILE	0	-0.003	0.006	36.608	-0.003	-0.003	0.000	0.000	0.000	0.000
263	A	408	LYS	1	0.834	0.916	36.166	-0.066	-0.066	0.000	0.000	0.000	0.000
264	A	409	VAL	0	0.009	0.000	39.356	-0.001	-0.001	0.000	0.000	0.000	0.000
265	A	410	SER	0	0.006	-0.017	41.529	-0.003	-0.003	0.000	0.000	0.000	0.000
266	A	411	GLY	0	0.033	-0.009	43.503	-0.003	-0.003	0.000	0.000	0.000	0.000
267	A	412	LEU	0	-0.114	-0.040	44.301	-0.001	-0.001	0.000	0.000	0.000	0.000
268	A	413	PHE	0	0.020	0.002	45.177	0.000	0.000	0.000	0.000	0.000	0.000
269	A	414	LEU	0	-0.036	-0.004	46.228	-0.002	-0.002	0.000	0.000	0.000	0.000
270	A	415	THR	0	-0.015	0.003	49.769	0.001	0.001	0.000	0.000	0.000	0.000
271	A	416	ASN	0	0.007	-0.030	49.608	0.001	0.001	0.000	0.000	0.000	0.000
272	A	417	GLY	0	0.064	0.044	48.407	-0.001	-0.001	0.000	0.000	0.000	0.000
273	A	418	VAL	0	-0.004	0.013	43.269	0.002	0.002	0.000	0.000	0.000	0.000
274	A	419	VAL	0	0.054	0.036	40.631	0.000	0.000	0.000	0.000	0.000	0.000
275	A	420	VAL	0	0.014	0.012	37.477	0.000	0.000	0.000	0.000	0.000	0.000
276	A	421	VAL	0	-0.013	-0.012	39.717	0.000	0.000	0.000	0.000	0.000	0.000
277	A	422	SER	0	-0.036	-0.018	34.254	0.002	0.002	0.000	0.000	0.000	0.000
278	A	423	ARG	1	0.919	0.980	35.628	0.020	0.020	0.000	0.000	0.000	0.000
279	A	424	TYR	0	0.009	0.004	29.706	0.005	0.005	0.000	0.000	0.000	0.000
280	A	425	ALA	0	0.073	0.035	30.344	0.001	0.001	0.000	0.000	0.000	0.000
281	A	426	ASP	-1	-0.923	-0.951	32.301	-0.055	-0.055	0.000	0.000	0.000	0.000
282	A	427	GLY	0	-0.018	0.002	34.354	0.004	0.004	0.000	0.000	0.000	0.000
283	A	428	SER	0	-0.034	-0.038	36.554	0.002	0.002	0.000	0.000	0.000	0.000
284	A	429	VAL	0	-0.012	-0.012	35.246	0.001	0.001	0.000	0.000	0.000	0.000
285	A	430	LYS	1	0.853	0.926	38.381	0.000	0.000	0.000	0.000	0.000	0.000
286	A	431	ARG	1	0.864	0.936	33.126	-0.015	-0.015	0.000	0.000	0.000	0.000
287	A	432	TYR	0	-0.016	-0.035	40.330	0.002	0.002	0.000	0.000	0.000	0.000
288	A	433	ARG	1	0.873	0.952	42.613	-0.035	-0.035	0.000	0.000	0.000	0.000
289	A	434	THR	0	-0.024	-0.011	44.996	-0.002	-0.002	0.000	0.000	0.000	0.000
290	A	435	ILE	0	-0.060	-0.007	47.197	0.003	0.003	0.000	0.000	0.000	0.000
291	A	436	SER	0	0.009	-0.005	49.271	-0.003	-0.003	0.000	0.000	0.000	0.000
292	A	437	PRO	0	0.050	-0.001	52.849	0.001	0.001	0.000	0.000	0.000	0.000
293	A	438	GLN	0	-0.040	-0.003	54.479	0.000	0.000	0.000	0.000	0.000	0.000
294	A	439	LYS	1	0.863	0.932	52.025	-0.022	-0.022	0.000	0.000	0.000	0.000
295	A	440	PHE	0	-0.057	-0.034	49.218	0.001	0.001	0.000	0.000	0.000	0.000
296	A	441	TYR	0	-0.050	-0.054	50.784	0.002	0.002	0.000	0.000	0.000	0.000
297	A	442	ASP	-1	-0.864	-0.928	52.503	0.023	0.023	0.000	0.000	0.000	0.000
298	A	443	GLY	0	0.031	0.019	55.272	0.000	0.000	0.000	0.000	0.000	0.000
299	A	444	PRO	0	-0.014	0.010	55.126	0.000	0.000	0.000	0.000	0.000	0.000
300	A	445	LEU	0	0.004	0.006	48.425	0.002	0.002	0.000	0.000	0.000	0.000
301	A	446	ALA	0	-0.001	0.010	51.054	-0.002	-0.002	0.000	0.000	0.000	0.000
302	A	447	VAL	0	0.002	-0.007	44.720	0.003	0.003	0.000	0.000	0.000	0.000
303	A	448	LEU	0	-0.019	0.002	45.553	-0.002	-0.002	0.000	0.000	0.000	0.000
304	A	449	VAL	0	-0.005	-0.015	42.291	0.003	0.003	0.000	0.000	0.000	0.000
305	A	450	SER	0	-0.024	-0.042	39.903	-0.001	-0.001	0.000	0.000	0.000	0.000
306	A	451	LYS	1	0.815	0.900	39.303	-0.026	-0.026	0.000	0.000	0.000	0.000
307	A	452	SER	0	-0.022	-0.006	35.726	-0.001	-0.001	0.000	0.000	0.000	0.000
308	A	453	SER	0	-0.042	-0.012	35.467	0.002	0.002	0.000	0.000	0.000	0.000
309	A	454	ALA	0	0.030	0.010	33.348	-0.007	-0.007	0.000	0.000	0.000	0.000
310	A	455	ALA	0	0.034	0.015	32.151	0.006	0.006	0.000	0.000	0.000	0.000
311	A	456	ALA	0	-0.021	-0.021	33.319	-0.005	-0.005	0.000	0.000	0.000	0.000
312	A	457	ALA	0	0.012	0.000	35.099	-0.002	-0.002	0.000	0.000	0.000	0.000
313	A	458	GLU	-1	-0.699	-0.825	36.287	0.025	0.025	0.000	0.000	0.000	0.000
314	A	459	ILE	0	-0.009	-0.001	36.490	-0.003	-0.003	0.000	0.000	0.000	0.000
315	A	460	VAL	0	-0.020	-0.012	39.009	-0.002	-0.002	0.000	0.000	0.000	0.000
316	A	461	ALA	0	0.030	0.016	41.328	-0.002	-0.002	0.000	0.000	0.000	0.000
317	A	462	GLN	0	0.041	0.007	42.505	-0.002	-0.002	0.000	0.000	0.000	0.000
318	A	463	THR	0	-0.030	-0.036	42.724	-0.003	-0.003	0.000	0.000	0.000	0.000
319	A	464	LEU	0	-0.059	-0.031	44.886	-0.001	-0.001	0.000	0.000	0.000	0.000
320	A	465	GLN	0	-0.042	-0.013	46.903	-0.002	-0.002	0.000	0.000	0.000	0.000
321	A	466	ASP	-1	-0.772	-0.833	46.945	0.010	0.010	0.000	0.000	0.000	0.000
322	A	467	TYR	0	-0.061	-0.059	47.095	-0.002	-0.002	0.000	0.000	0.000	0.000
323	A	468	GLY	0	0.011	0.018	51.372	0.000	0.000	0.000	0.000	0.000	0.000
324	A	469	VAL	0	-0.031	-0.011	50.100	0.000	0.000	0.000	0.000	0.000	0.000
325	A	470	ALA	0	-0.018	-0.006	48.979	0.002	0.002	0.000	0.000	0.000	0.000
326	A	471	LEU	0	-0.037	-0.012	51.029	-0.002	-0.002	0.000	0.000	0.000	0.000
327	A	472	ILE	0	-0.020	-0.003	45.830	0.002	0.002	0.000	0.000	0.000	0.000
328	A	473	VAL	0	0.023	0.014	48.558	-0.002	-0.002	0.000	0.000	0.000	0.000
329	A	474	GLY	0	0.095	0.048	46.531	0.003	0.003	0.000	0.000	0.000	0.000
330	A	475	ASP	-1	-0.751	-0.819	43.358	0.031	0.031	0.000	0.000	0.000	0.000
331	A	476	GLN	0	-0.029	-0.010	46.088	-0.001	-0.001	0.000	0.000	0.000	0.000
332	A	477	GLN	0	-0.040	-0.024	42.118	-0.003	-0.003	0.000	0.000	0.000	0.000
333	A	478	THR	0	-0.025	-0.021	39.458	0.001	0.001	0.000	0.000	0.000	0.000
334	A	479	TYR	0	-0.002	0.011	31.592	-0.001	-0.001	0.000	0.000	0.000	0.000
335	A	480	GLY	0	0.025	-0.008	37.064	-0.004	-0.004	0.000	0.000	0.000	0.000
336	A	481	LYS	1	0.811	0.911	27.133	-0.042	-0.042	0.000	0.000	0.000	0.000
337	A	482	GLY	0	0.014	-0.001	33.832	0.004	0.004	0.000	0.000	0.000	0.000
338	A	483	THR	0	-0.030	-0.019	30.162	-0.003	-0.003	0.000	0.000	0.000	0.000
339	A	484	ILE	0	-0.075	-0.033	28.171	0.008	0.008	0.000	0.000	0.000	0.000
340	A	485	GLN	0	0.021	-0.007	23.896	0.003	0.003	0.000	0.000	0.000	0.000
341	A	486	HIS	0	0.001	0.009	22.854	0.020	0.020	0.000	0.000	0.000	0.000
342	A	487	GLN	0	-0.006	-0.010	17.524	-0.013	-0.013	0.000	0.000	0.000	0.000
343	A	488	THR	0	0.002	0.013	14.333	-0.002	-0.002	0.000	0.000	0.000	0.000
344	A	497	ASP	-1	-0.888	-0.930	7.374	0.065	0.065	0.000	0.000	0.000	0.000
345	A	498	PHE	0	-0.135	-0.067	9.341	-0.048	-0.048	0.000	0.000	0.000	0.000
346	A	499	PHE	0	0.052	0.004	12.960	-0.003	-0.003	0.000	0.000	0.000	0.000
347	A	500	LYS	1	0.901	0.948	16.135	-0.091	-0.091	0.000	0.000	0.000	0.000
348	A	501	VAL	0	0.061	0.031	19.808	-0.013	-0.013	0.000	0.000	0.000	0.000
349	A	502	THR	0	-0.015	-0.021	22.483	0.020	0.020	0.000	0.000	0.000	0.000
350	A	503	VAL	0	0.025	0.013	25.132	-0.010	-0.010	0.000	0.000	0.000	0.000
351	A	504	GLY	0	0.030	-0.006	27.719	-0.003	-0.003	0.000	0.000	0.000	0.000
352	A	505	ARG	1	0.765	0.884	31.359	0.032	0.032	0.000	0.000	0.000	0.000
353	A	506	TYR	0	0.004	-0.007	31.620	0.002	0.002	0.000	0.000	0.000	0.000
354	A	507	TYR	0	-0.032	-0.029	36.256	-0.003	-0.003	0.000	0.000	0.000	0.000
355	A	508	SER	0	0.010	0.002	40.069	0.002	0.002	0.000	0.000	0.000	0.000
356	A	509	PRO	0	0.011	0.011	42.850	-0.003	-0.003	0.000	0.000	0.000	0.000
357	A	510	SER	0	-0.062	-0.066	45.562	-0.003	-0.003	0.000	0.000	0.000	0.000
358	A	511	GLY	0	0.003	0.006	44.224	-0.002	-0.002	0.000	0.000	0.000	0.000
359	A	512	LYS	1	0.841	0.928	44.189	-0.013	-0.013	0.000	0.000	0.000	0.000
360	A	513	SER	0	0.031	0.017	38.254	0.003	0.003	0.000	0.000	0.000	0.000
361	A	514	THR	0	-0.030	-0.006	37.046	-0.001	-0.001	0.000	0.000	0.000	0.000
362	A	515	GLN	0	0.018	0.061	32.711	0.005	0.005	0.000	0.000	0.000	0.000
363	A	516	LEU	0	-0.001	-0.031	35.436	-0.002	-0.002	0.000	0.000	0.000	0.000
364	A	517	GLU	-1	-0.878	-0.936	38.545	0.005	0.005	0.000	0.000	0.000	0.000
365	A	518	GLY	0	0.073	0.046	39.846	0.002	0.002	0.000	0.000	0.000	0.000
366	A	519	VAL	0	-0.091	-0.057	40.774	-0.002	-0.002	0.000	0.000	0.000	0.000
367	A	520	LYS	1	0.771	0.861	43.381	-0.007	-0.007	0.000	0.000	0.000	0.000
368	A	521	SER	0	-0.006	-0.016	46.740	0.001	0.001	0.000	0.000	0.000	0.000
369	A	522	ASP	-1	-0.841	-0.902	48.602	0.016	0.016	0.000	0.000	0.000	0.000
370	A	523	ILE	0	0.002	-0.008	51.635	-0.001	-0.001	0.000	0.000	0.000	0.000
371	A	524	VAL	0	-0.004	-0.013	49.491	0.001	0.001	0.000	0.000	0.000	0.000
372	A	525	ILE	0	-0.044	-0.018	49.741	0.000	0.000	0.000	0.000	0.000	0.000
373	A	526	PRO	0	-0.018	-0.001	47.777	0.002	0.002	0.000	0.000	0.000	0.000
374	A	527	SER	0	0.021	-0.037	43.293	0.003	0.003	0.000	0.000	0.000	0.000
375	A	528	ARG	1	0.873	0.917	37.421	-0.064	-0.064	0.000	0.000	0.000	0.000
376	A	529	TYR	0	-0.018	-0.022	37.248	0.000	0.000	0.000	0.000	0.000	0.000
377	A	530	ALA	0	-0.022	0.002	41.864	-0.003	-0.003	0.000	0.000	0.000	0.000
378	A	531	GLU	-1	-0.888	-0.961	44.898	0.018	0.018	0.000	0.000	0.000	0.000
379	A	532	ASP	-1	-0.905	-0.934	39.300	0.035	0.035	0.000	0.000	0.000	0.000
380	A	533	LYS	1	0.879	0.923	39.046	-0.016	-0.016	0.000	0.000	0.000	0.000
381	A	534	LEU	0	0.031	0.017	34.412	0.001	0.001	0.000	0.000	0.000	0.000
382	A	535	GLY	0	0.039	-0.002	35.620	-0.001	-0.001	0.000	0.000	0.000	0.000
383	A	536	GLU	-1	-0.786	-0.869	31.725	0.009	0.009	0.000	0.000	0.000	0.000
384	A	537	ARG	1	0.897	0.954	33.825	-0.016	-0.016	0.000	0.000	0.000	0.000
385	A	538	PHE	0	-0.095	-0.047	35.303	-0.003	-0.003	0.000	0.000	0.000	0.000
386	A	539	LEU	0	-0.010	0.017	29.168	0.002	0.002	0.000	0.000	0.000	0.000
387	A	540	GLU	-1	-0.858	-0.931	28.524	-0.015	-0.015	0.000	0.000	0.000	0.000
388	A	541	TYR	0	-0.059	-0.039	27.160	-0.001	-0.001	0.000	0.000	0.000	0.000
389	A	542	ALA	0	0.019	0.027	30.361	-0.002	-0.002	0.000	0.000	0.000	0.000
390	A	543	LEU	0	-0.013	-0.001	29.926	-0.003	-0.003	0.000	0.000	0.000	0.000
391	A	544	PRO	0	0.018	-0.012	33.516	0.005	0.005	0.000	0.000	0.000	0.000
392	A	545	ALA	0	-0.018	0.005	36.957	0.001	0.001	0.000	0.000	0.000	0.000
393	A	546	ASP	-1	-0.835	-0.915	38.639	-0.025	-0.025	0.000	0.000	0.000	0.000
394	A	547	GLN	0	-0.049	-0.047	40.852	0.005	0.005	0.000	0.000	0.000	0.000
395	A	548	TYR	0	-0.062	-0.033	41.730	-0.003	-0.003	0.000	0.000	0.000	0.000
396	A	549	ASP	-1	-0.888	-0.939	44.041	-0.010	-0.010	0.000	0.000	0.000	0.000
397	A	550	ASN	0	-0.021	-0.017	46.265	0.003	0.003	0.000	0.000	0.000	0.000
398	A	551	VAL	0	-0.008	-0.019	45.065	-0.001	-0.001	0.000	0.000	0.000	0.000
399	A	552	ILE	0	-0.035	-0.006	48.418	0.001	0.001	0.000	0.000	0.000	0.000
400	A	553	ASN	0	-0.054	-0.024	50.661	0.002	0.002	0.000	0.000	0.000	0.000
401	A	554	ASP	-1	-0.736	-0.854	48.063	0.005	0.005	0.000	0.000	0.000	0.000
402	A	555	ASN	0	-0.005	-0.010	48.939	0.000	0.000	0.000	0.000	0.000	0.000
403	A	556	LEU	0	-0.025	-0.001	47.919	0.000	0.000	0.000	0.000	0.000	0.000
404	A	557	GLY	0	-0.049	-0.038	47.894	-0.001	-0.001	0.000	0.000	0.000	0.000
405	A	558	ASP	-1	-0.789	-0.874	42.261	0.000	0.000	0.000	0.000	0.000	0.000
406	A	559	LEU	0	-0.011	0.015	42.874	0.000	0.000	0.000	0.000	0.000	0.000
407	A	560	ASP	-1	-0.761	-0.868	43.818	-0.011	-0.011	0.000	0.000	0.000	0.000
408	A	561	ILE	0	-0.028	-0.036	45.567	0.002	0.002	0.000	0.000	0.000	0.000
409	A	562	ASN	0	-0.065	-0.042	46.227	0.002	0.002	0.000	0.000	0.000	0.000
410	A	563	ILE	0	0.032	0.015	45.204	0.002	0.002	0.000	0.000	0.000	0.000
411	A	564	ARG	1	0.888	0.946	47.203	0.007	0.007	0.000	0.000	0.000	0.000
412	A	565	PRO	0	0.024	0.004	50.558	0.001	0.001	0.000	0.000	0.000	0.000
413	A	566	TRP	0	0.026	0.021	49.445	0.000	0.000	0.000	0.000	0.000	0.000
414	A	567	PHE	0	0.043	0.005	45.688	0.001	0.001	0.000	0.000	0.000	0.000
415	A	568	GLN	0	0.045	0.034	51.702	0.001	0.001	0.000	0.000	0.000	0.000
416	A	569	LYS	1	0.853	0.941	55.054	-0.010	-0.010	0.000	0.000	0.000	0.000
417	A	570	TYR	0	-0.022	-0.030	53.569	0.000	0.000	0.000	0.000	0.000	0.000
418	A	571	TYR	0	-0.060	-0.024	48.192	0.002	0.002	0.000	0.000	0.000	0.000
419	A	572	SER	0	0.021	-0.010	53.013	0.000	0.000	0.000	0.000	0.000	0.000
420	A	573	PRO	0	-0.081	-0.036	54.744	0.000	0.000	0.000	0.000	0.000	0.000
421	A	574	HIS	0	-0.045	-0.012	55.296	0.000	0.000	0.000	0.000	0.000	0.000
422	A	575	LEU	0	0.033	0.019	51.217	0.002	0.002	0.000	0.000	0.000	0.000
423	A	576	GLN	0	-0.019	0.009	51.385	0.001	0.001	0.000	0.000	0.000	0.000
424	A	577	LYS	1	0.956	0.977	53.327	-0.009	-0.009	0.000	0.000	0.000	0.000
425	A	578	PRO	0	-0.019	-0.022	53.118	0.001	0.001	0.000	0.000	0.000	0.000
426	A	579	GLU	-1	-0.834	-0.906	54.994	0.019	0.019	0.000	0.000	0.000	0.000
427	A	580	LEU	0	-0.015	-0.020	56.786	0.000	0.000	0.000	0.000	0.000	0.000
428	A	581	VAL	0	0.015	0.002	59.492	0.000	0.000	0.000	0.000	0.000	0.000
429	A	582	TRP	0	0.101	0.037	56.369	0.000	0.000	0.000	0.000	0.000	0.000
430	A	583	ARG	1	0.874	0.903	52.309	-0.015	-0.015	0.000	0.000	0.000	0.000
431	A	584	GLU	-1	-0.918	-0.945	57.737	0.011	0.011	0.000	0.000	0.000	0.000
432	A	585	MET	0	-0.053	-0.014	59.936	0.000	0.000	0.000	0.000	0.000	0.000
433	A	586	LEU	0	0.013	0.014	54.968	0.000	0.000	0.000	0.000	0.000	0.000
434	A	587	PRO	0	0.012	0.019	59.037	0.000	0.000	0.000	0.000	0.000	0.000
435	A	588	GLN	0	0.009	0.008	61.610	0.001	0.001	0.000	0.000	0.000	0.000
436	A	589	LEU	0	-0.003	-0.005	57.552	0.001	0.001	0.000	0.000	0.000	0.000
437	A	590	ALA	0	0.003	-0.012	57.579	0.001	0.001	0.000	0.000	0.000	0.000
438	A	591	HIS	0	-0.044	-0.011	58.654	0.000	0.000	0.000	0.000	0.000	0.000
439	A	592	ASN	0	0.007	-0.013	61.865	0.000	0.000	0.000	0.000	0.000	0.000
440	A	593	SER	0	-0.052	-0.043	56.321	0.001	0.001	0.000	0.000	0.000	0.000
441	A	594	GLN	0	-0.076	-0.041	58.203	0.000	0.000	0.000	0.000	0.000	0.000
442	A	595	GLU	-1	-0.794	-0.891	59.173	0.016	0.016	0.000	0.000	0.000	0.000
443	A	596	ARG	1	0.717	0.820	58.308	-0.023	-0.023	0.000	0.000	0.000	0.000
444	A	597	LEU	0	-0.030	-0.017	54.566	0.001	0.001	0.000	0.000	0.000	0.000
445	A	598	GLU	-1	-0.866	-0.915	58.240	0.017	0.017	0.000	0.000	0.000	0.000
446	A	599	LYS	1	0.807	0.900	60.546	-0.017	-0.017	0.000	0.000	0.000	0.000
447	A	600	ASN	0	-0.028	-0.001	57.487	0.001	0.001	0.000	0.000	0.000	0.000
448	A	601	LYS	1	0.987	0.982	59.550	-0.023	-0.023	0.000	0.000	0.000	0.000
449	A	602	ASN	0	-0.009	-0.013	55.556	-0.001	-0.001	0.000	0.000	0.000	0.000
450	A	603	PHE	0	0.063	0.024	51.232	0.001	0.001	0.000	0.000	0.000	0.000
451	A	604	GLU	-1	-0.798	-0.881	54.285	0.022	0.022	0.000	0.000	0.000	0.000
452	A	605	ILE	0	-0.074	-0.040	54.312	0.000	0.000	0.000	0.000	0.000	0.000
453	A	606	PHE	0	-0.011	-0.010	46.753	0.001	0.001	0.000	0.000	0.000	0.000
454	A	607	VAL	0	0.033	0.013	50.646	0.000	0.000	0.000	0.000	0.000	0.000
455	A	608	GLN	0	-0.033	-0.028	51.435	0.000	0.000	0.000	0.000	0.000	0.000
456	A	609	HIS	0	-0.024	-0.019	46.413	-0.002	-0.002	0.000	0.000	0.000	0.000
457	A	610	LEU	0	-0.033	0.005	45.529	0.001	0.001	0.000	0.000	0.000	0.000
458	A	611	LYS	1	0.908	0.973	47.313	-0.020	-0.020	0.000	0.000	0.000	0.000
459	A	612	LYS	1	0.917	0.963	44.799	-0.032	-0.032	0.000	0.000	0.000	0.000
460	A	613	THR	0	0.011	0.000	50.407	-0.001	-0.001	0.000	0.000	0.000	0.000
461	A	614	ASN	0	-0.032	-0.003	52.932	-0.002	-0.002	0.000	0.000	0.000	0.000
462	A	615	LYS	1	0.942	0.966	54.063	-0.022	-0.022	0.000	0.000	0.000	0.000
463	A	616	GLN	0	-0.002	-0.008	55.686	0.002	0.002	0.000	0.000	0.000	0.000
464	A	617	ASP	-1	-0.856	-0.920	52.611	0.035	0.035	0.000	0.000	0.000	0.000
465	A	618	ARG	1	0.777	0.892	55.408	-0.026	-0.026	0.000	0.000	0.000	0.000
466	A	619	SER	0	0.037	0.019	53.679	0.001	0.001	0.000	0.000	0.000	0.000
467	A	620	PHE	0	0.020	0.004	48.161	-0.002	-0.002	0.000	0.000	0.000	0.000
468	A	621	GLY	0	0.004	0.005	53.981	0.000	0.000	0.000	0.000	0.000	0.000
469	A	622	SER	0	-0.037	-0.024	50.705	0.001	0.001	0.000	0.000	0.000	0.000
470	A	623	ASN	0	-0.021	-0.016	51.248	0.003	0.003	0.000	0.000	0.000	0.000
471	A	624	ASP	-1	-0.798	-0.874	46.939	0.047	0.047	0.000	0.000	0.000	0.000
472	A	625	LEU	0	0.050	0.021	49.666	-0.002	-0.002	0.000	0.000	0.000	0.000
473	A	626	GLN	0	-0.006	-0.019	47.197	0.000	0.000	0.000	0.000	0.000	0.000
474	A	627	MET	0	-0.007	0.021	47.451	-0.002	-0.002	0.000	0.000	0.000	0.000
475	A	628	GLU	-1	-0.879	-0.939	50.279	0.035	0.035	0.000	0.000	0.000	0.000
476	A	629	GLU	-1	-0.749	-0.833	53.315	0.024	0.024	0.000	0.000	0.000	0.000
477	A	630	SER	0	0.007	-0.020	50.487	-0.002	-0.002	0.000	0.000	0.000	0.000
478	A	631	VAL	0	-0.018	-0.018	52.791	-0.001	-0.001	0.000	0.000	0.000	0.000
479	A	632	ASN	0	-0.029	-0.022	54.994	-0.001	-0.001	0.000	0.000	0.000	0.000
480	A	633	ILE	0	0.025	0.025	53.796	-0.001	-0.001	0.000	0.000	0.000	0.000
481	A	634	VAL	0	-0.019	-0.010	53.993	-0.001	-0.001	0.000	0.000	0.000	0.000
482	A	635	LYS	1	0.864	0.926	57.114	-0.032	-0.032	0.000	0.000	0.000	0.000
483	A	636	ASP	-1	-0.815	-0.879	60.306	0.021	0.021	0.000	0.000	0.000	0.000
484	A	637	MET	0	-0.031	-0.011	54.617	-0.001	-0.001	0.000	0.000	0.000	0.000
485	A	638	ILE	0	-0.014	-0.006	58.889	-0.001	-0.001	0.000	0.000	0.000	0.000
486	A	639	LEU	0	0.010	0.006	62.154	-0.001	-0.001	0.000	0.000	0.000	0.000
487	A	640	LEU	0	0.002	-0.028	62.367	-0.001	-0.001	0.000	0.000	0.000	0.000
488	A	641	LYS	1	0.863	0.957	60.645	-0.021	-0.021	0.000	0.000	0.000	0.000
489	A	642	SER	0	-0.036	-0.010	65.024	0.000	0.000	0.000	0.000	0.000	0.000
490	A	643	ILE	0	-0.047	-0.009	67.742	0.000	0.000	0.000	0.000	0.000	0.000
491	A	644	SER	0	-0.069	-0.030	67.034	-0.001	-0.001	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:22:ALA)