FMO DATABASE

FMODB ID: 167KZ

Calculation Name: 5LP5-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5LP5

Chain ID: A

ChEMBL ID:

UniProt ID: O26085

Base Structure: X-ray

Registration Date: 2023-09-26

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

Apendix: None

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	534
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-10566134.34812
FMO2-HF: Nuclear repulsion	10357071.539582
FMO2-HF: Total energy	-209062.808538
FMO2-MP2: Total energy	-209682.72233

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:41:ARG)

Summations of interaction energy for fragment #1(A:41:ARG)

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.
73.014	74.504	-0.005	-0.629	-0.855	0

Interaction energy analysis for fragmet #1(A:41:ARG)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.977 / q_NPA : 0.969

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].
3	A	43	MET	0	0.044	0.023	3.782	-4.304	-2.814	-0.005	-0.629	-0.855
4	A	44	THR	0	-0.036	-0.015	6.198	1.576	1.576	0.000	0.000	0.000
5	A	45	LYS	1	0.853	0.928	9.160	15.662	15.662	0.000	0.000	0.000
6	A	46	LYS	1	0.880	0.962	12.938	15.645	15.645	0.000	0.000	0.000
7	A	47	GLU	-1	-0.807	-0.903	15.949	-13.855	-13.855	0.000	0.000	0.000
8	A	48	PHE	0	0.038	0.009	19.497	-0.061	-0.061	0.000	0.000	0.000
9	A	49	LEU	0	-0.049	-0.016	22.230	0.190	0.190	0.000	0.000	0.000
10	A	50	VAL	0	0.024	-0.007	25.052	0.089	0.089	0.000	0.000	0.000
11	A	51	PRO	0	-0.021	0.015	28.459	0.133	0.133	0.000	0.000	0.000
12	A	52	THR	0	-0.022	-0.022	31.447	0.148	0.148	0.000	0.000	0.000
13	A	53	ARG	1	0.810	0.887	34.732	7.604	7.604	0.000	0.000	0.000
14	A	54	GLY	0	0.056	0.024	37.440	0.132	0.132	0.000	0.000	0.000
15	A	55	ASN	0	0.007	0.015	39.721	0.107	0.107	0.000	0.000	0.000
16	A	56	ILE	0	0.004	0.000	43.143	-0.001	-0.001	0.000	0.000	0.000
17	A	57	THR	0	0.007	-0.008	46.366	0.048	0.048	0.000	0.000	0.000
18	A	58	ASP	-1	-0.766	-0.878	49.030	-5.480	-5.480	0.000	0.000	0.000
19	A	59	ARG	1	0.820	0.911	52.089	5.270	5.270	0.000	0.000	0.000
20	A	60	ASN	0	-0.131	-0.067	54.013	0.042	0.042	0.000	0.000	0.000
21	A	61	ASP	-1	-0.866	-0.921	49.563	-6.060	-6.060	0.000	0.000	0.000
22	A	62	GLU	-1	-0.785	-0.876	50.842	-5.566	-5.566	0.000	0.000	0.000
23	A	63	PHE	0	0.007	-0.008	44.972	-0.076	-0.076	0.000	0.000	0.000
24	A	64	LEU	0	-0.056	-0.032	49.415	0.122	0.122	0.000	0.000	0.000
25	A	65	ALA	0	-0.020	-0.017	46.194	0.036	0.036	0.000	0.000	0.000
26	A	66	THR	0	-0.024	-0.018	43.649	-0.069	-0.069	0.000	0.000	0.000
27	A	67	ASN	0	-0.002	0.005	38.290	0.138	0.138	0.000	0.000	0.000
28	A	68	GLU	-1	-0.859	-0.915	41.836	-6.527	-6.527	0.000	0.000	0.000
29	A	69	LEU	0	0.008	0.009	36.054	-0.119	-0.119	0.000	0.000	0.000
30	A	70	VAL	0	-0.042	-0.021	38.789	0.191	0.191	0.000	0.000	0.000
31	A	71	PHE	0	0.000	-0.009	35.631	-0.217	-0.217	0.000	0.000	0.000
32	A	72	GLY	0	0.017	-0.002	35.976	0.134	0.134	0.000	0.000	0.000
33	A	73	VAL	0	-0.024	-0.005	35.120	-0.178	-0.178	0.000	0.000	0.000
34	A	74	PHE	0	0.016	-0.005	30.655	0.046	0.046	0.000	0.000	0.000
35	A	75	LEU	0	0.018	0.012	31.272	-0.002	-0.002	0.000	0.000	0.000
36	A	76	PRO	0	0.016	0.009	26.486	-0.115	-0.115	0.000	0.000	0.000
37	A	77	SER	0	-0.030	-0.024	25.817	0.221	0.221	0.000	0.000	0.000
38	A	78	GLY	0	0.002	0.010	26.393	-0.320	-0.320	0.000	0.000	0.000
39	A	79	LEU	0	-0.012	0.002	27.647	-0.214	-0.214	0.000	0.000	0.000
40	A	80	LYS	1	0.970	0.971	29.254	10.516	10.516	0.000	0.000	0.000
41	A	81	GLN	0	0.075	0.025	32.751	0.242	0.242	0.000	0.000	0.000
42	A	82	LYS	1	0.869	0.912	36.338	8.214	8.214	0.000	0.000	0.000
43	A	83	ASP	-1	-0.800	-0.889	32.187	-9.267	-9.267	0.000	0.000	0.000
44	A	84	LEU	0	0.009	0.009	34.197	0.126	0.126	0.000	0.000	0.000
45	A	85	LEU	0	0.022	0.012	35.899	0.138	0.138	0.000	0.000	0.000
46	A	86	GLU	-1	-0.812	-0.883	38.180	-7.829	-7.829	0.000	0.000	0.000
47	A	87	LYS	1	0.852	0.898	31.428	9.571	9.571	0.000	0.000	0.000
48	A	88	ILE	0	0.020	0.013	37.639	0.080	0.080	0.000	0.000	0.000
49	A	89	GLU	-1	-0.871	-0.914	40.003	-6.720	-6.720	0.000	0.000	0.000
50	A	90	ILE	0	-0.071	-0.042	38.178	0.181	0.181	0.000	0.000	0.000
51	A	91	ILE	0	0.005	-0.007	36.414	0.099	0.099	0.000	0.000	0.000
52	A	92	GLN	0	-0.038	-0.026	40.989	0.127	0.127	0.000	0.000	0.000
53	A	93	LYS	1	0.924	0.966	43.463	7.162	7.162	0.000	0.000	0.000
54	A	94	PHE	0	-0.026	-0.016	39.238	0.149	0.149	0.000	0.000	0.000
55	A	95	PHE	0	-0.007	-0.003	40.629	0.034	0.034	0.000	0.000	0.000
56	A	96	PRO	0	0.017	0.006	45.836	-0.012	-0.012	0.000	0.000	0.000
57	A	97	ASN	0	-0.042	-0.015	48.798	0.182	0.182	0.000	0.000	0.000
58	A	98	PHE	0	0.008	0.011	45.160	0.006	0.006	0.000	0.000	0.000
59	A	99	SER	0	0.069	0.035	47.675	0.024	0.024	0.000	0.000	0.000
60	A	100	LYS	1	0.933	0.928	45.228	6.567	6.567	0.000	0.000	0.000
61	A	101	GLU	-1	-0.910	-0.941	44.114	-6.555	-6.555	0.000	0.000	0.000
62	A	102	THR	0	-0.049	-0.025	44.386	-0.085	-0.085	0.000	0.000	0.000
63	A	103	LEU	0	-0.015	-0.014	41.052	-0.123	-0.123	0.000	0.000	0.000
64	A	104	LEU	0	0.020	0.016	39.499	-0.231	-0.231	0.000	0.000	0.000
65	A	105	ASN	0	-0.032	-0.017	39.529	-0.252	-0.252	0.000	0.000	0.000
66	A	106	ASN	0	0.006	-0.010	39.130	-0.063	-0.063	0.000	0.000	0.000
67	A	107	TYR	0	-0.046	-0.004	30.922	-0.226	-0.226	0.000	0.000	0.000
68	A	108	GLN	0	-0.047	-0.025	32.287	-0.309	-0.309	0.000	0.000	0.000
69	A	109	LYS	1	0.935	0.987	35.727	7.747	7.747	0.000	0.000	0.000
70	A	110	GLU	-1	-0.892	-0.953	35.558	-8.029	-8.029	0.000	0.000	0.000
71	A	111	ASN	0	-0.005	-0.013	35.670	-0.093	-0.093	0.000	0.000	0.000
72	A	112	SER	0	0.030	0.028	29.596	-0.210	-0.210	0.000	0.000	0.000
73	A	113	LEU	0	-0.051	-0.034	27.503	0.251	0.251	0.000	0.000	0.000
74	A	114	TYR	0	0.077	0.034	25.414	-0.171	-0.171	0.000	0.000	0.000
75	A	115	ASN	0	-0.020	-0.006	22.660	-0.840	-0.840	0.000	0.000	0.000
76	A	116	HIS	0	0.036	0.024	18.789	0.371	0.371	0.000	0.000	0.000
77	A	117	ASN	0	-0.040	-0.028	20.282	-0.353	-0.353	0.000	0.000	0.000
78	A	118	LEU	0	0.005	0.016	23.985	0.303	0.303	0.000	0.000	0.000
79	A	119	ILE	0	0.058	0.030	27.462	0.065	0.065	0.000	0.000	0.000
80	A	120	LYS	1	0.841	0.925	31.021	8.830	8.830	0.000	0.000	0.000
81	A	121	VAL	0	0.007	0.008	34.106	0.156	0.156	0.000	0.000	0.000
82	A	122	VAL	0	-0.010	0.005	36.921	0.231	0.231	0.000	0.000	0.000
83	A	123	GLY	0	0.032	0.003	37.982	-0.237	-0.237	0.000	0.000	0.000
84	A	124	PHE	0	-0.015	-0.011	39.396	0.178	0.178	0.000	0.000	0.000
85	A	125	ILE	0	0.017	0.033	39.255	0.178	0.178	0.000	0.000	0.000
86	A	126	PRO	0	0.048	0.014	41.872	-0.116	-0.116	0.000	0.000	0.000
87	A	127	TYR	0	0.074	0.028	38.649	-0.005	-0.005	0.000	0.000	0.000
88	A	128	ALA	0	0.015	0.003	43.071	-0.032	-0.032	0.000	0.000	0.000
89	A	129	THR	0	0.002	-0.005	44.909	0.059	0.059	0.000	0.000	0.000
90	A	130	MET	0	0.009	0.020	38.168	-0.007	-0.007	0.000	0.000	0.000
91	A	131	GLN	0	-0.022	0.011	41.988	-0.067	-0.067	0.000	0.000	0.000
92	A	132	PRO	0	-0.006	-0.007	43.376	-0.054	-0.054	0.000	0.000	0.000
93	A	133	LEU	0	-0.029	-0.022	41.606	-0.040	-0.040	0.000	0.000	0.000
94	A	134	TYR	0	0.067	0.025	32.734	-0.108	-0.108	0.000	0.000	0.000
95	A	135	ALA	0	0.037	0.009	37.475	-0.176	-0.176	0.000	0.000	0.000
96	A	136	LYS	1	0.931	0.971	38.107	6.742	6.742	0.000	0.000	0.000
97	A	137	LEU	0	0.002	-0.006	36.136	-0.070	-0.070	0.000	0.000	0.000
98	A	138	ILE	0	-0.027	-0.002	32.190	-0.200	-0.200	0.000	0.000	0.000
99	A	139	GLN	0	-0.053	-0.014	33.586	-0.180	-0.180	0.000	0.000	0.000
100	A	140	THR	0	-0.046	-0.011	34.987	0.024	0.024	0.000	0.000	0.000
101	A	141	GLN	0	0.033	-0.003	29.760	-0.101	-0.101	0.000	0.000	0.000
102	A	142	GLY	0	-0.028	-0.006	29.395	-0.282	-0.282	0.000	0.000	0.000
103	A	143	ILE	0	-0.050	-0.028	30.444	0.040	0.040	0.000	0.000	0.000
104	A	144	PHE	0	0.032	0.033	26.427	-0.024	-0.024	0.000	0.000	0.000
105	A	145	ALA	0	0.008	-0.005	31.588	0.223	0.223	0.000	0.000	0.000
106	A	146	LEU	0	-0.031	-0.016	29.000	-0.113	-0.113	0.000	0.000	0.000
107	A	147	PRO	0	-0.002	0.006	31.384	0.228	0.228	0.000	0.000	0.000
108	A	148	LEU	0	-0.043	-0.033	33.038	-0.262	-0.262	0.000	0.000	0.000
109	A	149	ASP	-1	-0.778	-0.881	35.441	-7.930	-7.930	0.000	0.000	0.000
110	A	150	LYS	1	0.778	0.900	37.591	6.728	6.728	0.000	0.000	0.000
111	A	151	ARG	1	0.793	0.867	40.944	7.222	7.222	0.000	0.000	0.000
112	A	152	TYR	0	0.043	0.000	42.954	0.121	0.121	0.000	0.000	0.000
113	A	153	TYR	0	0.047	-0.003	45.451	-0.019	-0.019	0.000	0.000	0.000
114	A	154	PRO	0	0.032	0.031	48.849	0.123	0.123	0.000	0.000	0.000
115	A	155	ASN	0	-0.023	-0.025	51.587	0.219	0.219	0.000	0.000	0.000
116	A	156	ASN	0	-0.012	-0.005	53.356	0.083	0.083	0.000	0.000	0.000
117	A	157	ALA	0	0.048	0.028	53.954	-0.076	-0.076	0.000	0.000	0.000
118	A	158	LEU	0	-0.038	-0.007	55.991	0.062	0.062	0.000	0.000	0.000
119	A	159	ALA	0	0.060	0.021	55.129	-0.095	-0.095	0.000	0.000	0.000
120	A	160	SER	0	0.005	0.000	53.666	-0.099	-0.099	0.000	0.000	0.000
121	A	161	HIS	1	0.800	0.870	53.259	5.300	5.300	0.000	0.000	0.000
122	A	162	VAL	0	-0.034	-0.006	52.523	-0.019	-0.019	0.000	0.000	0.000
123	A	163	LEU	0	0.017	0.004	49.682	-0.116	-0.116	0.000	0.000	0.000
124	A	164	GLY	0	0.005	0.013	48.604	-0.123	-0.123	0.000	0.000	0.000
125	A	165	TYR	0	0.005	-0.006	46.270	-0.053	-0.053	0.000	0.000	0.000
126	A	166	VAL	0	0.021	0.009	41.283	-0.049	-0.049	0.000	0.000	0.000
127	A	167	GLY	0	-0.004	-0.010	41.844	0.135	0.135	0.000	0.000	0.000
128	A	168	VAL	0	0.024	0.011	37.525	-0.148	-0.148	0.000	0.000	0.000
129	A	169	ALA	0	-0.019	0.012	35.596	0.169	0.169	0.000	0.000	0.000
130	A	170	SER	0	-0.014	-0.032	37.673	-0.041	-0.041	0.000	0.000	0.000
131	A	171	LEU	0	0.057	-0.002	35.860	-0.118	-0.118	0.000	0.000	0.000
132	A	172	GLN	0	-0.028	-0.010	36.656	-0.183	-0.183	0.000	0.000	0.000
133	A	173	ASP	-1	-0.743	-0.852	37.950	-7.587	-7.587	0.000	0.000	0.000
134	A	174	LEU	0	-0.042	-0.013	32.187	-0.087	-0.087	0.000	0.000	0.000
135	A	175	LYS	1	0.900	0.963	33.250	7.864	7.864	0.000	0.000	0.000
136	A	176	ASP	-1	-0.970	-0.981	35.135	-7.766	-7.766	0.000	0.000	0.000
137	A	177	ASP	-1	-0.814	-0.892	34.522	-8.588	-8.588	0.000	0.000	0.000
138	A	178	GLU	-1	-0.872	-0.926	27.758	-10.677	-10.677	0.000	0.000	0.000
139	A	179	GLU	-1	-0.826	-0.919	28.762	-10.169	-10.169	0.000	0.000	0.000
140	A	180	ASN	0	-0.034	-0.037	30.461	0.077	0.077	0.000	0.000	0.000
141	A	181	GLN	0	-0.044	-0.025	26.363	-0.153	-0.153	0.000	0.000	0.000
142	A	182	TYR	0	-0.024	-0.010	23.942	-0.189	-0.189	0.000	0.000	0.000
143	A	183	SER	0	0.002	0.000	28.731	-0.072	-0.072	0.000	0.000	0.000
144	A	184	GLN	0	0.009	-0.005	30.322	0.181	0.181	0.000	0.000	0.000
145	A	185	ILE	0	-0.046	-0.017	34.207	0.284	0.284	0.000	0.000	0.000
146	A	186	VAL	0	0.009	0.013	36.813	-0.064	-0.064	0.000	0.000	0.000
147	A	187	GLY	0	0.014	0.001	39.110	0.166	0.166	0.000	0.000	0.000
148	A	188	LYS	1	0.729	0.871	41.084	7.356	7.356	0.000	0.000	0.000
149	A	189	THR	0	0.004	-0.015	45.159	0.058	0.058	0.000	0.000	0.000
150	A	190	GLY	0	0.044	0.021	47.754	-0.047	-0.047	0.000	0.000	0.000
151	A	191	ILE	0	0.053	0.035	46.712	-0.134	-0.134	0.000	0.000	0.000
152	A	192	GLU	-1	-0.735	-0.814	43.361	-7.167	-7.167	0.000	0.000	0.000
153	A	193	LYS	1	0.922	0.966	42.991	6.709	6.709	0.000	0.000	0.000
154	A	194	GLU	-1	-0.934	-0.980	43.478	-6.603	-6.603	0.000	0.000	0.000
155	A	195	TYR	0	-0.061	-0.060	43.098	-0.114	-0.114	0.000	0.000	0.000
156	A	196	ASN	0	0.050	0.041	37.572	-0.052	-0.052	0.000	0.000	0.000
157	A	197	LYS	1	0.848	0.891	35.810	8.137	8.137	0.000	0.000	0.000
158	A	198	LEU	0	-0.019	0.001	36.666	-0.172	-0.172	0.000	0.000	0.000
159	A	199	LEU	0	-0.008	0.001	37.857	-0.120	-0.120	0.000	0.000	0.000
160	A	200	GLN	0	-0.029	0.005	33.675	-0.057	-0.057	0.000	0.000	0.000
161	A	201	GLY	0	0.030	0.027	33.901	-0.173	-0.173	0.000	0.000	0.000
162	A	202	LYS	1	0.817	0.902	29.061	9.669	9.669	0.000	0.000	0.000
163	A	203	VAL	0	0.003	-0.005	25.535	-0.004	-0.004	0.000	0.000	0.000
164	A	204	GLY	0	0.029	0.028	24.433	-0.009	-0.009	0.000	0.000	0.000
165	A	205	TYR	0	-0.111	-0.105	17.352	0.036	0.036	0.000	0.000	0.000
166	A	206	LYS	1	0.934	0.965	17.231	13.985	13.985	0.000	0.000	0.000
167	A	207	ILE	0	0.006	0.013	11.938	-0.196	-0.196	0.000	0.000	0.000
168	A	208	MET	0	-0.022	-0.003	12.563	0.293	0.293	0.000	0.000	0.000
169	A	209	ARG	1	0.989	0.986	6.139	25.950	25.950	0.000	0.000	0.000
170	A	210	VAL	0	0.045	0.032	8.930	1.611	1.611	0.000	0.000	0.000
171	A	211	ASN	0	-0.024	-0.010	8.406	-2.403	-2.403	0.000	0.000	0.000
172	A	212	ALA	0	0.069	0.019	9.867	0.261	0.261	0.000	0.000	0.000
173	A	213	LEU	0	-0.051	-0.016	11.701	0.554	0.554	0.000	0.000	0.000
174	A	214	ASN	0	-0.033	-0.017	13.328	0.208	0.208	0.000	0.000	0.000
175	A	215	GLN	0	0.018	0.016	13.863	0.528	0.528	0.000	0.000	0.000
176	A	216	GLU	-1	-0.846	-0.925	13.151	-16.501	-16.501	0.000	0.000	0.000
177	A	217	LEU	0	-0.034	-0.022	8.933	-0.004	-0.004	0.000	0.000	0.000
178	A	218	ALA	0	-0.018	0.000	10.811	0.869	0.869	0.000	0.000	0.000
179	A	219	THR	0	-0.008	-0.019	12.242	-0.328	-0.328	0.000	0.000	0.000
180	A	220	LEU	0	-0.069	-0.043	8.226	-0.437	-0.437	0.000	0.000	0.000
181	A	221	GLU	-1	-0.803	-0.876	12.442	-16.030	-16.030	0.000	0.000	0.000
182	A	222	VAL	0	-0.025	-0.028	15.579	0.049	0.049	0.000	0.000	0.000
183	A	223	VAL	0	0.011	0.028	19.154	0.189	0.189	0.000	0.000	0.000
184	A	224	LEU	0	0.011	-0.012	22.088	-0.007	-0.007	0.000	0.000	0.000
185	A	225	PRO	0	0.005	0.021	25.257	0.011	0.011	0.000	0.000	0.000
186	A	226	SER	0	-0.049	-0.031	27.956	0.087	0.087	0.000	0.000	0.000
187	A	227	THR	0	0.016	-0.004	31.493	0.017	0.017	0.000	0.000	0.000
188	A	228	ASN	0	-0.024	-0.009	33.911	0.177	0.177	0.000	0.000	0.000
189	A	229	ASN	0	0.068	0.048	33.854	0.001	0.001	0.000	0.000	0.000
190	A	230	HIS	0	-0.023	-0.005	38.183	-0.045	-0.045	0.000	0.000	0.000
191	A	231	LEU	0	-0.003	-0.005	41.740	-0.009	-0.009	0.000	0.000	0.000
192	A	232	GLN	0	-0.011	-0.001	44.884	0.058	0.058	0.000	0.000	0.000
193	A	233	LEU	0	-0.035	-0.039	48.417	0.017	0.017	0.000	0.000	0.000
194	A	234	SER	0	-0.009	-0.030	51.470	0.028	0.028	0.000	0.000	0.000
195	A	235	LEU	0	-0.036	-0.013	54.365	0.112	0.112	0.000	0.000	0.000
196	A	236	ASP	-1	-0.700	-0.801	56.265	-5.134	-5.134	0.000	0.000	0.000
197	A	237	LYS	1	0.785	0.859	55.334	5.558	5.558	0.000	0.000	0.000
198	A	238	ARG	1	0.829	0.885	58.370	5.053	5.053	0.000	0.000	0.000
199	A	239	LEU	0	0.020	0.012	61.970	0.075	0.075	0.000	0.000	0.000
200	A	240	GLN	0	0.078	0.032	58.374	0.056	0.056	0.000	0.000	0.000
201	A	241	LYS	1	0.929	0.976	58.164	5.264	5.264	0.000	0.000	0.000
202	A	242	GLU	-1	-0.925	-0.960	62.993	-4.433	-4.433	0.000	0.000	0.000
203	A	243	ALA	0	-0.023	-0.024	63.616	0.068	0.068	0.000	0.000	0.000
204	A	244	ASP	-1	-0.826	-0.908	61.332	-5.034	-5.034	0.000	0.000	0.000
205	A	245	LYS	1	0.791	0.890	64.847	4.493	4.493	0.000	0.000	0.000
206	A	246	LEU	0	-0.039	-0.023	68.084	0.088	0.088	0.000	0.000	0.000
207	A	247	PHE	0	-0.103	-0.061	66.894	0.094	0.094	0.000	0.000	0.000
208	A	248	GLU	-1	-0.785	-0.850	68.051	-4.474	-4.474	0.000	0.000	0.000
209	A	249	ASN	0	-0.030	-0.023	69.053	-0.024	-0.024	0.000	0.000	0.000
210	A	250	LYS	1	0.862	0.940	69.750	4.319	4.319	0.000	0.000	0.000
211	A	251	ARG	1	0.968	1.005	67.397	4.432	4.432	0.000	0.000	0.000
212	A	252	GLY	0	-0.011	-0.015	66.478	0.089	0.089	0.000	0.000	0.000
213	A	253	ALA	0	-0.006	0.002	63.938	-0.090	-0.090	0.000	0.000	0.000
214	A	254	ILE	0	-0.031	-0.008	64.282	0.097	0.097	0.000	0.000	0.000
215	A	255	LEU	0	0.007	0.019	61.164	-0.087	-0.087	0.000	0.000	0.000
216	A	256	VAL	0	0.024	0.005	63.095	0.100	0.100	0.000	0.000	0.000
217	A	257	MET	0	-0.008	-0.003	61.159	-0.113	-0.113	0.000	0.000	0.000
218	A	258	ASP	-1	-0.753	-0.863	61.177	-4.851	-4.851	0.000	0.000	0.000
219	A	259	ALA	0	-0.017	-0.019	62.444	-0.069	-0.069	0.000	0.000	0.000
220	A	260	GLU	-1	-0.862	-0.932	63.643	-4.684	-4.684	0.000	0.000	0.000
221	A	261	ASN	0	-0.041	-0.045	58.252	-0.069	-0.069	0.000	0.000	0.000
222	A	262	GLY	0	0.015	0.018	58.311	-0.082	-0.082	0.000	0.000	0.000
223	A	263	GLU	-1	-0.803	-0.881	55.306	-5.554	-5.554	0.000	0.000	0.000
224	A	264	LEU	0	-0.007	0.001	56.872	0.130	0.130	0.000	0.000	0.000
225	A	265	LEU	0	0.005	0.019	57.782	-0.075	-0.075	0.000	0.000	0.000
226	A	266	VAL	0	-0.053	-0.038	59.965	-0.009	-0.009	0.000	0.000	0.000
227	A	267	ALA	0	0.020	-0.010	58.065	0.011	0.011	0.000	0.000	0.000
228	A	268	GLY	0	0.007	0.033	59.181	-0.076	-0.076	0.000	0.000	0.000
229	A	269	SER	0	-0.044	-0.035	59.706	0.070	0.070	0.000	0.000	0.000
230	A	270	TYR	0	-0.075	-0.033	61.316	-0.030	-0.030	0.000	0.000	0.000
231	A	271	PRO	0	0.048	-0.011	62.216	0.079	0.079	0.000	0.000	0.000
232	A	272	GLU	-1	-0.734	-0.816	57.924	-5.407	-5.407	0.000	0.000	0.000
233	A	273	TYR	0	-0.006	-0.012	52.264	0.019	0.019	0.000	0.000	0.000
234	A	274	ASN	0	0.034	-0.005	53.937	-0.106	-0.106	0.000	0.000	0.000
235	A	275	LEU	0	0.008	0.017	49.945	-0.039	-0.039	0.000	0.000	0.000
236	A	276	ASN	0	-0.023	-0.040	49.196	-0.248	-0.248	0.000	0.000	0.000
237	A	277	ASP	-1	-0.833	-0.898	49.305	-5.834	-5.834	0.000	0.000	0.000
238	A	278	PHE	0	-0.009	-0.016	47.797	-0.008	-0.008	0.000	0.000	0.000
239	A	279	VAL	0	-0.028	0.004	43.640	-0.141	-0.141	0.000	0.000	0.000
240	A	280	GLY	0	-0.040	-0.019	43.362	-0.189	-0.189	0.000	0.000	0.000
241	A	281	GLY	0	-0.021	0.003	44.434	-0.053	-0.053	0.000	0.000	0.000
242	A	282	ILE	0	-0.014	0.002	45.683	0.081	0.081	0.000	0.000	0.000
243	A	283	SER	0	0.011	0.000	49.496	-0.016	-0.016	0.000	0.000	0.000
244	A	284	GLN	0	0.047	0.000	50.866	0.151	0.151	0.000	0.000	0.000
245	A	285	ASP	-1	-0.844	-0.912	53.881	-5.280	-5.280	0.000	0.000	0.000
246	A	286	LYS	1	0.849	0.906	53.885	5.761	5.761	0.000	0.000	0.000
247	A	287	TRP	0	-0.010	-0.007	52.510	-0.006	-0.006	0.000	0.000	0.000
248	A	288	GLN	0	-0.033	-0.027	55.260	0.034	0.034	0.000	0.000	0.000
249	A	289	LYS	1	0.845	0.913	58.659	5.290	5.290	0.000	0.000	0.000
250	A	290	LEU	0	-0.050	-0.023	55.102	0.067	0.067	0.000	0.000	0.000
251	A	291	GLN	0	-0.032	-0.008	57.411	-0.009	-0.009	0.000	0.000	0.000
252	A	292	ASP	-1	-0.815	-0.901	59.439	-5.057	-5.057	0.000	0.000	0.000
253	A	293	ASP	-1	-0.873	-0.925	62.321	-4.752	-4.752	0.000	0.000	0.000
254	A	294	ILE	0	0.027	0.013	63.981	-0.026	-0.026	0.000	0.000	0.000
255	A	295	TYR	0	-0.086	-0.061	65.941	0.035	0.035	0.000	0.000	0.000
256	A	296	ASN	0	0.028	0.019	60.788	-0.088	-0.088	0.000	0.000	0.000
257	A	297	PRO	0	0.072	0.035	59.049	-0.018	-0.018	0.000	0.000	0.000
258	A	298	LEU	0	0.000	-0.001	54.574	-0.059	-0.059	0.000	0.000	0.000
259	A	299	LEU	0	-0.046	0.001	56.785	-0.076	-0.076	0.000	0.000	0.000
260	A	300	ASN	0	0.007	-0.003	55.558	0.123	0.123	0.000	0.000	0.000
261	A	301	ARG	1	0.808	0.850	58.617	4.905	4.905	0.000	0.000	0.000
262	A	302	PHE	0	0.040	-0.001	56.544	0.079	0.079	0.000	0.000	0.000
263	A	303	ALA	0	-0.010	-0.006	57.208	0.033	0.033	0.000	0.000	0.000
264	A	304	ASN	0	-0.080	-0.033	55.335	-0.044	-0.044	0.000	0.000	0.000
265	A	305	ALA	0	0.056	0.027	59.223	0.012	0.012	0.000	0.000	0.000
266	A	306	LEU	0	-0.039	-0.009	62.927	0.018	0.018	0.000	0.000	0.000
267	A	307	TYR	0	-0.036	-0.042	65.519	0.034	0.034	0.000	0.000	0.000
268	A	308	PRO	0	0.028	0.019	69.479	-0.016	-0.016	0.000	0.000	0.000
269	A	309	PRO	0	-0.003	0.021	71.498	0.023	0.023	0.000	0.000	0.000
270	A	310	GLY	0	0.040	0.029	72.950	0.029	0.029	0.000	0.000	0.000
271	A	311	SER	0	-0.001	-0.048	76.719	0.010	0.010	0.000	0.000	0.000
272	A	312	VAL	0	0.004	0.020	72.691	0.027	0.027	0.000	0.000	0.000
273	A	313	VAL	0	0.061	0.047	73.370	-0.017	-0.017	0.000	0.000	0.000
274	A	314	LYS	1	0.778	0.890	75.553	3.831	3.831	0.000	0.000	0.000
275	A	315	MET	0	0.012	0.010	75.927	0.038	0.038	0.000	0.000	0.000
276	A	316	GLY	0	0.045	0.024	75.061	0.000	0.000	0.000	0.000	0.000
277	A	317	VAL	0	-0.039	-0.023	75.915	0.003	0.003	0.000	0.000	0.000
278	A	318	GLY	0	0.003	-0.004	78.671	0.031	0.031	0.000	0.000	0.000
279	A	319	LEU	0	-0.035	-0.013	75.004	0.037	0.037	0.000	0.000	0.000
280	A	320	SER	0	0.042	0.012	77.476	0.020	0.020	0.000	0.000	0.000
281	A	321	PHE	0	-0.004	-0.007	79.095	0.027	0.027	0.000	0.000	0.000
282	A	322	LEU	0	-0.041	-0.018	81.659	0.030	0.030	0.000	0.000	0.000
283	A	323	GLU	-1	-0.852	-0.911	76.689	-4.141	-4.141	0.000	0.000	0.000
284	A	324	ASN	0	-0.064	-0.037	78.374	-0.004	-0.004	0.000	0.000	0.000
285	A	325	LEU	0	-0.011	0.006	82.409	0.025	0.025	0.000	0.000	0.000
286	A	326	HIS	0	0.014	0.013	86.083	0.001	0.001	0.000	0.000	0.000
287	A	327	ILE	0	-0.019	-0.002	86.017	0.047	0.047	0.000	0.000	0.000
288	A	328	THR	0	-0.006	-0.013	87.342	-0.028	-0.028	0.000	0.000	0.000
289	A	329	GLU	-1	-0.801	-0.892	85.487	-3.685	-3.685	0.000	0.000	0.000
290	A	330	ASN	0	0.013	-0.014	87.349	-0.001	-0.001	0.000	0.000	0.000
291	A	331	THR	0	0.003	0.014	90.507	0.048	0.048	0.000	0.000	0.000
292	A	332	THR	0	-0.007	-0.014	91.515	-0.031	-0.031	0.000	0.000	0.000
293	A	333	ILE	0	-0.001	0.007	90.913	0.030	0.030	0.000	0.000	0.000
294	A	334	PRO	0	0.035	0.017	94.891	-0.016	-0.016	0.000	0.000	0.000
295	A	335	THR	0	-0.033	-0.031	91.712	-0.026	-0.026	0.000	0.000	0.000
296	A	336	PRO	0	0.004	0.008	94.660	0.007	0.007	0.000	0.000	0.000
297	A	337	PRO	0	0.012	-0.002	94.179	-0.039	-0.039	0.000	0.000	0.000
298	A	338	PHE	0	-0.038	-0.023	92.784	-0.042	-0.042	0.000	0.000	0.000
299	A	339	ILE	0	0.026	0.021	90.428	0.033	0.033	0.000	0.000	0.000
300	A	340	GLU	-1	-0.813	-0.895	93.514	-3.316	-3.316	0.000	0.000	0.000
301	A	341	VAL	0	0.000	0.008	90.476	0.005	0.005	0.000	0.000	0.000
302	A	342	GLY	0	0.062	0.019	93.308	0.014	0.014	0.000	0.000	0.000
303	A	343	LYS	1	0.945	0.995	90.516	3.538	3.538	0.000	0.000	0.000
304	A	344	HIS	0	-0.031	-0.026	89.209	-0.023	-0.023	0.000	0.000	0.000
305	A	345	LYS	1	0.854	0.900	92.333	3.297	3.297	0.000	0.000	0.000
306	A	346	PHE	0	0.001	0.017	85.869	-0.027	-0.027	0.000	0.000	0.000
307	A	347	ARG	1	0.956	0.968	89.143	3.458	3.458	0.000	0.000	0.000
308	A	348	ASP	-1	-0.773	-0.888	88.206	-3.611	-3.611	0.000	0.000	0.000
309	A	349	TRP	0	-0.032	-0.003	85.960	0.038	0.038	0.000	0.000	0.000
310	A	350	LYS	1	0.891	0.952	87.942	3.517	3.517	0.000	0.000	0.000
311	A	351	LYS	1	0.993	0.975	91.160	3.260	3.260	0.000	0.000	0.000
312	A	352	THR	0	0.015	0.006	94.458	0.028	0.028	0.000	0.000	0.000
313	A	353	GLY	0	0.021	0.034	94.001	0.030	0.030	0.000	0.000	0.000
314	A	354	HIS	1	0.843	0.922	89.908	3.513	3.513	0.000	0.000	0.000
315	A	355	GLY	0	0.054	0.033	94.373	-0.011	-0.011	0.000	0.000	0.000
316	A	356	ASN	0	0.063	0.039	96.312	-0.022	-0.022	0.000	0.000	0.000
317	A	357	SER	0	0.012	0.014	91.194	-0.009	-0.009	0.000	0.000	0.000
318	A	358	ASN	0	0.051	0.041	90.209	-0.023	-0.023	0.000	0.000	0.000
319	A	359	LEU	0	0.052	0.029	82.818	-0.020	-0.020	0.000	0.000	0.000
320	A	360	TYR	0	0.040	0.012	85.242	-0.042	-0.042	0.000	0.000	0.000
321	A	361	LYS	1	0.856	0.930	86.397	3.378	3.378	0.000	0.000	0.000
322	A	362	ALA	0	0.007	0.004	86.428	-0.005	-0.005	0.000	0.000	0.000
323	A	363	ILE	0	-0.009	0.005	80.986	-0.034	-0.034	0.000	0.000	0.000
324	A	364	ARG	1	0.799	0.889	83.544	3.508	3.508	0.000	0.000	0.000
325	A	365	GLU	-1	-0.829	-0.954	85.222	-3.503	-3.503	0.000	0.000	0.000
326	A	366	SER	0	-0.037	-0.018	82.749	-0.019	-0.019	0.000	0.000	0.000
327	A	367	VAL	0	-0.034	0.000	84.491	0.007	0.007	0.000	0.000	0.000
328	A	368	ASP	-1	-0.773	-0.883	84.590	-3.784	-3.784	0.000	0.000	0.000
329	A	369	VAL	0	0.025	0.002	86.637	-0.019	-0.019	0.000	0.000	0.000
330	A	370	TYR	0	-0.009	0.006	85.719	-0.011	-0.011	0.000	0.000	0.000
331	A	371	PHE	0	0.019	-0.013	82.278	-0.003	-0.003	0.000	0.000	0.000
332	A	372	TYR	0	-0.044	-0.042	84.743	-0.027	-0.027	0.000	0.000	0.000
333	A	373	LYS	1	0.888	0.930	87.284	3.380	3.380	0.000	0.000	0.000
334	A	374	PHE	0	0.055	0.029	86.455	0.012	0.012	0.000	0.000	0.000
335	A	375	GLY	0	-0.005	-0.001	84.262	-0.029	-0.029	0.000	0.000	0.000
336	A	376	LEU	0	-0.075	-0.048	85.076	-0.024	-0.024	0.000	0.000	0.000
337	A	377	GLU	-1	-0.920	-0.950	87.677	-3.526	-3.526	0.000	0.000	0.000
338	A	378	ILE	0	-0.046	0.001	81.147	-0.020	-0.020	0.000	0.000	0.000
339	A	379	SER	0	0.009	0.006	80.425	-0.012	-0.012	0.000	0.000	0.000
340	A	380	ILE	0	0.035	-0.002	76.523	-0.027	-0.027	0.000	0.000	0.000
341	A	381	GLU	-1	-0.914	-0.945	74.857	-4.254	-4.254	0.000	0.000	0.000
342	A	382	LYS	1	0.907	0.957	75.231	3.919	3.919	0.000	0.000	0.000
343	A	383	LEU	0	0.017	0.017	76.304	-0.030	-0.030	0.000	0.000	0.000
344	A	384	SER	0	-0.013	-0.030	72.667	-0.058	-0.058	0.000	0.000	0.000
345	A	385	LYS	1	0.944	0.989	71.268	4.305	4.305	0.000	0.000	0.000
346	A	386	THR	0	0.056	0.044	71.473	-0.037	-0.037	0.000	0.000	0.000
347	A	387	LEU	0	-0.022	-0.022	72.100	-0.045	-0.045	0.000	0.000	0.000
348	A	388	ARG	1	0.828	0.882	64.253	4.736	4.736	0.000	0.000	0.000
349	A	389	GLU	-1	-0.905	-0.948	67.266	-4.513	-4.513	0.000	0.000	0.000
350	A	390	VAL	0	-0.085	-0.037	67.972	-0.038	-0.038	0.000	0.000	0.000
351	A	391	GLY	0	0.017	0.008	65.515	-0.009	-0.009	0.000	0.000	0.000
352	A	392	PHE	0	-0.010	-0.014	65.485	-0.037	-0.037	0.000	0.000	0.000
353	A	393	GLY	0	-0.028	-0.014	65.789	-0.002	-0.002	0.000	0.000	0.000
354	A	394	GLU	-1	-0.803	-0.888	60.758	-5.121	-5.121	0.000	0.000	0.000
355	A	395	LYS	1	0.865	0.941	54.355	5.715	5.715	0.000	0.000	0.000
356	A	396	THR	0	-0.061	-0.061	59.258	0.009	0.009	0.000	0.000	0.000
357	A	397	GLY	0	-0.078	-0.051	55.382	0.002	0.002	0.000	0.000	0.000
358	A	398	VAL	0	-0.014	0.007	54.443	-0.059	-0.059	0.000	0.000	0.000
359	A	399	ASP	-1	-0.677	-0.821	49.696	-6.031	-6.031	0.000	0.000	0.000
360	A	400	LEU	0	-0.055	-0.033	50.414	-0.045	-0.045	0.000	0.000	0.000
361	A	401	PRO	0	0.068	0.043	47.875	0.030	0.030	0.000	0.000	0.000
362	A	402	ASN	0	-0.091	-0.047	50.389	0.030	0.030	0.000	0.000	0.000
363	A	403	GLU	-1	-0.676	-0.800	53.109	-5.302	-5.302	0.000	0.000	0.000
364	A	404	PHE	0	-0.029	-0.009	56.137	-0.027	-0.027	0.000	0.000	0.000
365	A	405	VAL	0	0.000	0.018	59.081	0.021	0.021	0.000	0.000	0.000
366	A	406	GLY	0	0.024	0.010	61.430	0.012	0.012	0.000	0.000	0.000
367	A	407	ILE	0	-0.046	-0.029	64.965	-0.031	-0.031	0.000	0.000	0.000
368	A	408	VAL	0	-0.002	-0.005	67.779	0.058	0.058	0.000	0.000	0.000
369	A	409	PRO	0	-0.058	-0.005	70.382	-0.009	-0.009	0.000	0.000	0.000
370	A	410	ASP	-1	-0.778	-0.915	71.308	-4.390	-4.390	0.000	0.000	0.000
371	A	411	ASN	0	0.019	-0.012	74.280	0.021	0.021	0.000	0.000	0.000
372	A	412	LEU	0	0.047	0.022	70.933	0.006	0.006	0.000	0.000	0.000
373	A	413	TRP	0	-0.017	-0.005	67.918	-0.021	-0.021	0.000	0.000	0.000
374	A	414	LYS	1	0.801	0.878	71.214	4.002	4.002	0.000	0.000	0.000
375	A	415	LEU	0	0.012	0.007	73.908	-0.006	-0.006	0.000	0.000	0.000
376	A	416	LYS	1	0.967	0.989	63.755	4.893	4.893	0.000	0.000	0.000
377	A	417	ARG	1	0.892	0.962	67.375	4.582	4.582	0.000	0.000	0.000
378	A	418	PHE	0	-0.020	-0.029	70.571	-0.009	-0.009	0.000	0.000	0.000
379	A	419	ASN	0	-0.007	0.018	72.665	0.018	0.018	0.000	0.000	0.000
380	A	420	GLN	0	-0.031	-0.010	75.559	0.074	0.074	0.000	0.000	0.000
381	A	421	ASP	-1	-0.830	-0.912	78.035	-3.957	-3.957	0.000	0.000	0.000
382	A	422	TRP	0	-0.028	-0.028	75.797	-0.029	-0.029	0.000	0.000	0.000
383	A	423	ARG	1	0.855	0.915	80.541	3.893	3.893	0.000	0.000	0.000
384	A	424	VAL	0	0.102	0.037	82.919	-0.034	-0.034	0.000	0.000	0.000
385	A	425	GLY	0	-0.002	-0.011	84.553	-0.008	-0.008	0.000	0.000	0.000
386	A	426	ASP	-1	-0.757	-0.851	79.349	-3.957	-3.957	0.000	0.000	0.000
387	A	427	THR	0	0.060	0.043	80.053	-0.064	-0.064	0.000	0.000	0.000
388	A	428	LEU	0	-0.020	0.009	81.276	-0.017	-0.017	0.000	0.000	0.000
389	A	429	ILE	0	-0.018	-0.013	79.515	-0.002	-0.002	0.000	0.000	0.000
390	A	430	THR	0	-0.019	-0.022	75.809	-0.052	-0.052	0.000	0.000	0.000
391	A	431	ALA	0	-0.012	-0.001	77.870	-0.042	-0.042	0.000	0.000	0.000
392	A	432	ILE	0	-0.033	-0.014	80.247	0.014	0.014	0.000	0.000	0.000
393	A	433	GLY	0	-0.012	0.000	76.052	-0.010	-0.010	0.000	0.000	0.000
394	A	434	GLN	0	-0.012	-0.022	76.060	-0.067	-0.067	0.000	0.000	0.000
395	A	435	GLY	0	0.032	0.020	76.975	0.003	0.003	0.000	0.000	0.000
396	A	436	SER	0	-0.031	-0.023	72.924	-0.042	-0.042	0.000	0.000	0.000
397	A	437	PHE	0	0.007	0.004	70.566	-0.051	-0.051	0.000	0.000	0.000
398	A	438	LEU	0	-0.037	-0.019	67.803	0.022	0.022	0.000	0.000	0.000
399	A	439	ALA	0	0.041	0.015	66.658	-0.033	-0.033	0.000	0.000	0.000
400	A	440	THR	0	0.048	0.029	61.579	0.035	0.035	0.000	0.000	0.000
401	A	441	PRO	0	-0.016	-0.019	63.905	0.044	0.044	0.000	0.000	0.000
402	A	442	LEU	0	0.054	0.029	58.382	0.043	0.043	0.000	0.000	0.000
403	A	443	GLN	0	-0.008	-0.008	62.907	0.065	0.065	0.000	0.000	0.000
404	A	444	VAL	0	-0.024	-0.011	64.946	0.051	0.051	0.000	0.000	0.000
405	A	445	LEU	0	-0.001	0.009	62.664	0.062	0.062	0.000	0.000	0.000
406	A	446	ALA	0	0.029	0.007	63.101	0.030	0.030	0.000	0.000	0.000
407	A	447	TYR	0	-0.025	-0.024	65.059	0.066	0.066	0.000	0.000	0.000
408	A	448	THR	0	-0.019	-0.055	68.449	0.068	0.068	0.000	0.000	0.000
409	A	449	GLY	0	0.005	0.002	67.239	0.055	0.055	0.000	0.000	0.000
410	A	450	LEU	0	-0.003	0.024	67.613	-0.002	-0.002	0.000	0.000	0.000
411	A	451	ILE	0	-0.048	-0.015	68.987	0.057	0.057	0.000	0.000	0.000
412	A	452	ALA	0	-0.008	-0.007	70.910	0.050	0.050	0.000	0.000	0.000
413	A	453	THR	0	0.007	0.000	67.017	0.049	0.049	0.000	0.000	0.000
414	A	454	GLY	0	-0.055	-0.026	70.255	0.022	0.022	0.000	0.000	0.000
415	A	455	LYS	1	0.820	0.888	65.322	4.681	4.681	0.000	0.000	0.000
416	A	456	LEU	0	0.029	0.012	63.006	0.020	0.020	0.000	0.000	0.000
417	A	457	ALA	0	0.035	0.017	61.506	-0.077	-0.077	0.000	0.000	0.000
418	A	458	THR	0	0.015	0.013	55.675	0.067	0.067	0.000	0.000	0.000
419	A	459	PRO	0	0.007	-0.004	57.704	-0.045	-0.045	0.000	0.000	0.000
420	A	460	HIS	1	0.808	0.922	52.860	5.582	5.582	0.000	0.000	0.000
421	A	461	PHE	0	0.024	-0.014	52.051	0.105	0.105	0.000	0.000	0.000
422	A	462	ALA	0	0.030	0.030	48.398	0.008	0.008	0.000	0.000	0.000
423	A	463	ILE	0	0.033	0.026	50.401	0.043	0.043	0.000	0.000	0.000
424	A	464	ASN	0	-0.050	-0.021	44.874	0.123	0.123	0.000	0.000	0.000
425	A	465	ASN	0	-0.030	0.001	48.236	-0.097	-0.097	0.000	0.000	0.000
426	A	466	LYS	1	0.973	0.973	50.234	5.938	5.938	0.000	0.000	0.000
427	A	467	GLN	0	-0.004	-0.009	51.611	0.053	0.053	0.000	0.000	0.000
428	A	468	PRO	0	-0.055	-0.012	54.377	0.099	0.099	0.000	0.000	0.000
429	A	469	LEU	0	0.008	0.006	57.367	0.014	0.014	0.000	0.000	0.000
430	A	470	LYS	1	0.923	0.957	57.589	5.311	5.311	0.000	0.000	0.000
431	A	471	ASP	-1	-0.823	-0.910	62.359	-4.536	-4.536	0.000	0.000	0.000
432	A	472	PRO	0	0.004	0.015	65.261	0.011	0.011	0.000	0.000	0.000
433	A	473	LEU	0	0.019	0.026	67.105	0.063	0.063	0.000	0.000	0.000
434	A	474	ASN	0	0.034	0.023	70.690	0.014	0.014	0.000	0.000	0.000
435	A	475	SER	0	0.030	-0.013	73.229	-0.010	-0.010	0.000	0.000	0.000
436	A	476	PHE	0	0.007	0.010	75.855	0.024	0.024	0.000	0.000	0.000
437	A	477	GLN	0	0.005	-0.026	73.351	-0.004	-0.004	0.000	0.000	0.000
438	A	478	LYS	1	0.866	0.916	69.552	4.492	4.492	0.000	0.000	0.000
439	A	479	LYS	1	0.943	0.980	75.523	3.802	3.802	0.000	0.000	0.000
440	A	480	LYS	1	0.842	0.909	79.141	3.796	3.796	0.000	0.000	0.000
441	A	481	LEU	0	0.027	0.028	73.175	0.026	0.026	0.000	0.000	0.000
442	A	482	GLN	0	-0.012	0.003	77.635	-0.012	-0.012	0.000	0.000	0.000
443	A	483	ALA	0	0.022	0.016	79.858	0.020	0.020	0.000	0.000	0.000
444	A	484	LEU	0	0.008	0.001	77.050	0.026	0.026	0.000	0.000	0.000
445	A	485	ARG	1	0.903	0.955	74.512	4.168	4.168	0.000	0.000	0.000
446	A	486	VAL	0	0.015	0.016	79.028	0.008	0.008	0.000	0.000	0.000
447	A	487	GLY	0	0.060	0.026	82.519	0.033	0.033	0.000	0.000	0.000
448	A	488	MET	0	-0.020	-0.019	74.523	0.011	0.011	0.000	0.000	0.000
449	A	489	TYR	0	0.003	-0.001	80.161	0.016	0.016	0.000	0.000	0.000
450	A	490	GLU	-1	-0.823	-0.891	81.646	-3.575	-3.575	0.000	0.000	0.000
451	A	491	VAL	0	-0.093	-0.038	80.960	0.035	0.035	0.000	0.000	0.000
452	A	492	CYS	0	-0.065	-0.031	75.960	-0.060	-0.060	0.000	0.000	0.000
453	A	493	ASN	0	-0.066	-0.033	81.398	0.025	0.025	0.000	0.000	0.000
454	A	494	HIS	0	-0.005	0.010	85.153	0.028	0.028	0.000	0.000	0.000
455	A	495	LYS	1	0.944	0.964	87.992	3.363	3.363	0.000	0.000	0.000
456	A	496	ASP	-1	-0.871	-0.934	90.518	-3.424	-3.424	0.000	0.000	0.000
457	A	497	GLY	0	-0.030	0.001	86.273	-0.015	-0.015	0.000	0.000	0.000
458	A	498	THR	0	-0.047	-0.027	82.750	-0.014	-0.014	0.000	0.000	0.000
459	A	499	ALA	0	-0.025	-0.006	81.007	-0.001	-0.001	0.000	0.000	0.000
460	A	500	TYR	0	0.077	0.070	82.942	-0.002	-0.002	0.000	0.000	0.000
461	A	501	HIS	0	-0.032	-0.036	84.822	0.013	0.013	0.000	0.000	0.000
462	A	502	SER	0	-0.003	-0.002	81.437	0.002	0.002	0.000	0.000	0.000
463	A	503	THR	0	-0.045	-0.020	79.030	-0.035	-0.035	0.000	0.000	0.000
464	A	504	ARG	1	0.903	0.969	81.199	3.623	3.623	0.000	0.000	0.000
465	A	505	GLY	0	0.013	0.003	81.828	-0.015	-0.015	0.000	0.000	0.000
466	A	506	SER	0	-0.037	-0.029	78.004	-0.071	-0.071	0.000	0.000	0.000
467	A	507	LYS	1	0.931	0.962	75.967	4.054	4.054	0.000	0.000	0.000
468	A	508	ILE	0	0.017	0.021	74.365	0.004	0.004	0.000	0.000	0.000
469	A	509	THR	0	-0.029	-0.022	77.600	0.025	0.025	0.000	0.000	0.000
470	A	510	LEU	0	0.012	0.007	75.118	-0.062	-0.062	0.000	0.000	0.000
471	A	511	ALA	0	0.037	0.020	76.585	0.070	0.070	0.000	0.000	0.000
472	A	513	LYS	1	0.882	0.935	76.481	3.988	3.988	0.000	0.000	0.000
473	A	514	THR	0	0.005	0.016	76.394	-0.051	-0.051	0.000	0.000	0.000
474	A	515	GLY	0	0.054	0.018	76.813	0.012	0.012	0.000	0.000	0.000
475	A	516	THR	0	-0.085	-0.057	77.624	0.021	0.021	0.000	0.000	0.000
476	A	517	ALA	0	0.043	0.042	74.745	0.018	0.018	0.000	0.000	0.000
477	A	518	GLN	0	0.023	0.011	76.743	0.011	0.011	0.000	0.000	0.000
478	A	519	VAL	0	0.000	0.015	74.150	-0.037	-0.037	0.000	0.000	0.000
479	A	533	LYS	1	0.935	0.952	85.285	3.558	3.558	0.000	0.000	0.000
480	A	534	ASP	-1	-0.873	-0.931	86.332	-3.549	-3.549	0.000	0.000	0.000
481	A	535	MET	0	-0.057	-0.006	82.020	-0.016	-0.016	0.000	0.000	0.000
482	A	536	GLU	-1	-0.744	-0.891	78.426	-4.096	-4.096	0.000	0.000	0.000
483	A	537	TYR	0	0.010	0.005	72.721	-0.040	-0.040	0.000	0.000	0.000
484	A	538	PHE	0	0.024	-0.012	71.113	-0.030	-0.030	0.000	0.000	0.000
485	A	539	HIS	0	0.003	0.011	76.149	-0.017	-0.017	0.000	0.000	0.000
486	A	540	ARG	1	0.765	0.892	77.893	3.942	3.942	0.000	0.000	0.000
487	A	541	SER	0	0.031	0.015	77.050	-0.045	-0.045	0.000	0.000	0.000
488	A	542	HIS	0	0.062	0.039	72.057	0.014	0.014	0.000	0.000	0.000
489	A	543	ALA	0	-0.070	-0.016	74.212	0.059	0.059	0.000	0.000	0.000
490	A	544	TRP	0	0.064	0.017	68.015	-0.066	-0.066	0.000	0.000	0.000
491	A	545	ILE	0	-0.019	-0.027	73.033	0.083	0.083	0.000	0.000	0.000
492	A	546	THR	0	-0.022	0.021	70.114	-0.063	-0.063	0.000	0.000	0.000
493	A	547	ALA	0	0.024	-0.005	71.726	0.080	0.080	0.000	0.000	0.000
494	A	548	PHE	0	0.015	0.008	71.365	-0.070	-0.070	0.000	0.000	0.000
495	A	549	LEU	0	-0.043	0.008	70.128	0.079	0.079	0.000	0.000	0.000
496	A	550	PRO	0	0.071	0.024	71.199	-0.076	-0.076	0.000	0.000	0.000
497	A	551	TYR	0	-0.024	-0.029	74.558	-0.026	-0.026	0.000	0.000	0.000
498	A	552	GLU	-1	-0.810	-0.899	77.264	-3.977	-3.977	0.000	0.000	0.000
499	A	553	LYS	1	0.890	0.953	68.825	4.497	4.497	0.000	0.000	0.000
500	A	554	PRO	0	-0.039	-0.004	71.725	-0.045	-0.045	0.000	0.000	0.000
501	A	555	LYS	1	0.818	0.904	63.252	4.807	4.807	0.000	0.000	0.000
502	A	556	TYR	0	-0.018	-0.018	64.123	-0.106	-0.106	0.000	0.000	0.000
503	A	557	ALA	0	0.020	0.011	66.780	0.086	0.086	0.000	0.000	0.000
504	A	558	ILE	0	-0.007	-0.013	66.874	-0.067	-0.067	0.000	0.000	0.000
505	A	559	THR	0	-0.013	0.003	66.967	0.083	0.083	0.000	0.000	0.000
506	A	560	ILE	0	-0.024	-0.005	67.594	-0.065	-0.065	0.000	0.000	0.000
507	A	561	LEU	0	0.002	0.009	67.491	0.063	0.063	0.000	0.000	0.000
508	A	562	VAL	0	-0.012	0.002	69.277	-0.048	-0.048	0.000	0.000	0.000
509	A	563	GLU	-1	-0.771	-0.864	67.201	-4.625	-4.625	0.000	0.000	0.000
510	A	564	HIS	1	0.831	0.893	71.610	4.305	4.305	0.000	0.000	0.000
511	A	565	GLY	0	0.007	0.003	74.798	0.046	0.046	0.000	0.000	0.000
512	A	566	GLU	-1	-0.915	-0.952	76.240	-3.830	-3.830	0.000	0.000	0.000
513	A	567	GLY	0	0.021	0.001	78.582	0.063	0.063	0.000	0.000	0.000
514	A	568	GLY	0	0.008	0.000	77.635	-0.018	-0.018	0.000	0.000	0.000
515	A	569	SER	0	-0.017	-0.023	78.354	-0.028	-0.028	0.000	0.000	0.000
516	A	570	LYS	1	0.855	0.928	79.514	3.918	3.918	0.000	0.000	0.000
517	A	571	LEU	0	0.019	0.011	73.572	-0.017	-0.017	0.000	0.000	0.000
518	A	572	GLY	0	0.032	0.009	75.965	-0.047	-0.047	0.000	0.000	0.000
519	A	573	GLY	0	0.036	0.008	77.716	-0.008	-0.008	0.000	0.000	0.000
520	A	574	LEU	0	-0.044	-0.029	72.349	-0.011	-0.011	0.000	0.000	0.000
521	A	575	LEU	0	0.049	0.023	72.492	-0.047	-0.047	0.000	0.000	0.000
522	A	576	VAL	0	0.019	0.017	73.446	-0.041	-0.041	0.000	0.000	0.000
523	A	577	LYS	1	0.936	0.985	72.893	4.130	4.130	0.000	0.000	0.000
524	A	578	MET	0	0.041	0.038	66.297	-0.038	-0.038	0.000	0.000	0.000
525	A	579	SER	0	-0.032	-0.026	69.928	-0.019	-0.019	0.000	0.000	0.000
526	A	580	ASN	0	0.000	-0.020	72.088	0.011	0.011	0.000	0.000	0.000
527	A	581	LYS	1	0.841	0.934	67.222	4.486	4.486	0.000	0.000	0.000
528	A	582	LEU	0	0.032	0.012	65.611	-0.044	-0.044	0.000	0.000	0.000
529	A	583	TYR	0	-0.016	-0.009	68.560	-0.013	-0.013	0.000	0.000	0.000
530	A	584	GLU	-1	-0.880	-0.931	69.498	-4.443	-4.443	0.000	0.000	0.000
531	A	585	LEU	0	-0.050	-0.028	64.329	-0.022	-0.022	0.000	0.000	0.000
532	A	586	GLY	0	0.007	0.013	66.021	-0.064	-0.064	0.000	0.000	0.000
533	A	587	TYR	0	-0.037	-0.038	61.055	-0.028	-0.028	0.000	0.000	0.000
534	A	588	LEU	0	-0.027	0.002	66.849	0.021	0.021	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:41:ARG)