FMO DATABASE

FMODB ID: Z671N

Calculation Name: 5UBP-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5UBP

Chain ID: A

ChEMBL ID:

UniProt ID: O94742

Base Structure: X-ray

Registration Date: 2023-06-22

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	469
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-8933567.721924
FMO2-HF: Nuclear repulsion	8740861.330173
FMO2-HF: Total energy	-192706.39175
FMO2-MP2: Total energy	-193266.032365

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:79:PRO)

Summations of interaction energy for fragment #1(A:79:PRO)

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.
-6.506	-5.107	11.314	-4.346	-8.367	-0.018

Interaction energy analysis for fragmet #1(A:79:PRO)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.014 / q_NPA : -0.025

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	81	LYS	1	0.892	0.969	3.423	1.394	3.347	-0.017	-0.911	-1.025	0.000
4	A	82	LYS	1	0.931	0.961	5.248	0.604	0.587	-0.001	-0.001	0.020	0.000
5	A	83	LYS	1	0.957	0.982	7.797	1.303	1.303	0.000	0.000	0.000	0.000
6	A	84	LYS	1	0.932	0.975	10.225	0.756	0.756	0.000	0.000	0.000	0.000
7	A	85	TYR	0	-0.004	0.004	12.609	0.015	0.015	0.000	0.000	0.000	0.000
8	A	86	MET	0	-0.041	-0.009	16.206	0.006	0.006	0.000	0.000	0.000	0.000
9	A	87	ILE	0	0.008	0.005	19.167	0.018	0.018	0.000	0.000	0.000	0.000
10	A	88	ASN	0	0.011	0.000	21.975	0.007	0.007	0.000	0.000	0.000	0.000
11	A	89	ASP	-1	-0.794	-0.869	24.475	-0.165	-0.165	0.000	0.000	0.000	0.000
12	A	90	ALA	0	0.045	0.024	26.804	0.000	0.000	0.000	0.000	0.000	0.000
13	A	91	LYS	1	0.909	0.933	29.536	0.171	0.171	0.000	0.000	0.000	0.000
14	A	92	THR	0	-0.010	-0.024	26.391	0.001	0.001	0.000	0.000	0.000	0.000
15	A	93	ILE	0	-0.012	0.002	26.827	0.001	0.001	0.000	0.000	0.000	0.000
16	A	94	GLN	0	-0.058	-0.036	30.154	0.003	0.003	0.000	0.000	0.000	0.000
17	A	95	LEU	0	-0.030	-0.003	31.896	0.006	0.006	0.000	0.000	0.000	0.000
18	A	96	VAL	0	-0.032	-0.013	28.607	0.002	0.002	0.000	0.000	0.000	0.000
19	A	97	GLY	0	0.027	0.033	32.056	0.005	0.005	0.000	0.000	0.000	0.000
20	A	98	PRO	0	-0.069	-0.035	32.811	-0.009	-0.009	0.000	0.000	0.000	0.000
21	A	99	LEU	0	0.017	-0.002	30.761	-0.001	-0.001	0.000	0.000	0.000	0.000
22	A	100	ILE	0	0.002	-0.005	34.768	0.005	0.005	0.000	0.000	0.000	0.000
23	A	101	SER	0	0.019	0.010	38.451	-0.002	-0.002	0.000	0.000	0.000	0.000
24	A	102	SER	0	0.020	0.007	41.111	0.000	0.000	0.000	0.000	0.000	0.000
25	A	103	PRO	0	0.002	-0.003	37.476	0.004	0.004	0.000	0.000	0.000	0.000
26	A	104	ASP	-1	-0.834	-0.932	39.901	-0.090	-0.090	0.000	0.000	0.000	0.000
27	A	105	ASN	0	-0.021	-0.009	42.020	0.004	0.004	0.000	0.000	0.000	0.000
28	A	106	LEU	0	-0.054	-0.022	40.596	0.003	0.003	0.000	0.000	0.000	0.000
29	A	107	GLY	0	0.030	0.027	42.234	0.000	0.000	0.000	0.000	0.000	0.000
30	A	108	PHE	0	-0.082	-0.033	35.185	-0.003	-0.003	0.000	0.000	0.000	0.000
31	A	109	GLN	0	0.031	0.008	37.359	0.002	0.002	0.000	0.000	0.000	0.000
32	A	110	LYS	1	0.909	0.950	35.134	0.092	0.092	0.000	0.000	0.000	0.000
33	A	111	ARG	1	1.000	1.005	29.927	0.129	0.129	0.000	0.000	0.000	0.000
34	A	112	SER	0	0.010	0.007	29.900	-0.008	-0.008	0.000	0.000	0.000	0.000
35	A	113	HIS	0	-0.037	-0.017	26.157	-0.007	-0.007	0.000	0.000	0.000	0.000
36	A	114	LYS	1	0.993	0.999	20.949	0.205	0.205	0.000	0.000	0.000	0.000
37	A	115	ALA	0	-0.008	-0.009	20.356	-0.009	-0.009	0.000	0.000	0.000	0.000
38	A	116	ARG	1	0.986	0.989	18.717	0.273	0.273	0.000	0.000	0.000	0.000
39	A	117	GLU	-1	-0.866	-0.951	12.734	-0.799	-0.799	0.000	0.000	0.000	0.000
40	A	118	LEU	0	-0.065	-0.027	14.158	0.065	0.065	0.000	0.000	0.000	0.000
41	A	119	PRO	0	0.044	0.014	14.186	-0.102	-0.102	0.000	0.000	0.000	0.000
42	A	120	ARG	1	0.901	0.915	8.833	1.359	1.359	0.000	0.000	0.000	0.000
43	A	121	PHE	0	-0.004	-0.014	14.054	-0.015	-0.015	0.000	0.000	0.000	0.000
44	A	122	LEU	0	-0.012	-0.003	16.721	0.045	0.045	0.000	0.000	0.000	0.000
45	A	123	ILE	0	-0.056	-0.010	10.964	-0.001	-0.001	0.000	0.000	0.000	0.000
46	A	124	ASN	0	-0.015	-0.001	14.790	0.070	0.070	0.000	0.000	0.000	0.000
47	A	125	GLN	0	-0.056	-0.029	11.867	0.023	0.023	0.000	0.000	0.000	0.000
48	A	126	GLU	-1	-0.839	-0.926	15.841	-0.389	-0.389	0.000	0.000	0.000	0.000
49	A	127	PRO	0	-0.006	0.012	18.964	-0.012	-0.012	0.000	0.000	0.000	0.000
50	A	128	GLN	0	-0.059	-0.036	18.857	0.025	0.025	0.000	0.000	0.000	0.000
51	A	129	LEU	0	0.075	0.034	21.597	0.021	0.021	0.000	0.000	0.000	0.000
52	A	130	GLU	-1	-0.908	-0.941	24.697	-0.177	-0.177	0.000	0.000	0.000	0.000
53	A	131	LYS	1	0.859	0.908	24.918	0.103	0.103	0.000	0.000	0.000	0.000
54	A	132	ARG	1	0.866	0.921	20.836	0.229	0.229	0.000	0.000	0.000	0.000
55	A	133	ALA	0	-0.014	-0.003	24.411	0.010	0.010	0.000	0.000	0.000	0.000
56	A	134	PHE	0	0.012	0.006	22.729	-0.008	-0.008	0.000	0.000	0.000	0.000
57	A	135	VAL	0	0.005	0.005	19.318	0.011	0.011	0.000	0.000	0.000	0.000
58	A	136	GLN	0	0.013	-0.006	20.747	0.003	0.003	0.000	0.000	0.000	0.000
59	A	137	ASP	-1	-0.766	-0.855	17.789	0.038	0.038	0.000	0.000	0.000	0.000
60	A	138	PRO	0	0.035	0.000	20.030	0.006	0.006	0.000	0.000	0.000	0.000
61	A	139	TRP	0	0.003	0.002	19.438	0.006	0.006	0.000	0.000	0.000	0.000
62	A	140	ASP	-1	-0.755	-0.861	19.296	-0.004	-0.004	0.000	0.000	0.000	0.000
63	A	141	LYS	1	0.831	0.908	21.290	-0.001	-0.001	0.000	0.000	0.000	0.000
64	A	142	ALA	0	-0.010	-0.002	24.748	0.001	0.001	0.000	0.000	0.000	0.000
65	A	143	ASN	0	-0.014	-0.006	22.031	0.009	0.009	0.000	0.000	0.000	0.000
66	A	144	GLN	0	-0.007	-0.032	22.113	-0.001	-0.001	0.000	0.000	0.000	0.000
67	A	145	GLU	-1	-0.812	-0.894	26.002	0.005	0.005	0.000	0.000	0.000	0.000
68	A	146	LYS	1	0.915	0.965	27.761	-0.066	-0.066	0.000	0.000	0.000	0.000
69	A	147	MET	0	-0.014	-0.016	23.512	0.003	0.003	0.000	0.000	0.000	0.000
70	A	148	ILE	0	-0.009	0.000	28.901	-0.002	-0.002	0.000	0.000	0.000	0.000
71	A	149	SER	0	-0.012	0.006	31.664	0.001	0.001	0.000	0.000	0.000	0.000
72	A	150	LEU	0	-0.007	-0.002	29.939	0.002	0.002	0.000	0.000	0.000	0.000
73	A	151	GLU	-1	-0.784	-0.872	32.343	0.012	0.012	0.000	0.000	0.000	0.000
74	A	152	GLU	-1	-0.988	-0.992	34.111	0.011	0.011	0.000	0.000	0.000	0.000
75	A	153	SER	0	-0.062	-0.046	36.235	0.001	0.001	0.000	0.000	0.000	0.000
76	A	154	ILE	0	-0.049	-0.017	33.449	0.001	0.001	0.000	0.000	0.000	0.000
77	A	155	ASP	-1	-0.891	-0.942	37.513	0.022	0.022	0.000	0.000	0.000	0.000
78	A	156	ASP	-1	-0.811	-0.904	38.196	0.041	0.041	0.000	0.000	0.000	0.000
79	A	157	LEU	0	-0.065	-0.028	35.452	0.001	0.001	0.000	0.000	0.000	0.000
80	A	158	ASN	0	-0.010	-0.032	34.548	0.001	0.001	0.000	0.000	0.000	0.000
81	A	159	GLU	-1	-0.903	-0.946	33.532	0.060	0.060	0.000	0.000	0.000	0.000
82	A	160	LEU	0	-0.005	0.024	31.872	0.006	0.006	0.000	0.000	0.000	0.000
83	A	161	TYR	0	0.032	0.017	27.095	0.008	0.008	0.000	0.000	0.000	0.000
84	A	162	GLU	-1	-0.900	-0.950	28.619	0.094	0.094	0.000	0.000	0.000	0.000
85	A	163	THR	0	-0.053	-0.036	28.306	0.010	0.010	0.000	0.000	0.000	0.000
86	A	164	LEU	0	0.015	-0.009	26.824	0.009	0.009	0.000	0.000	0.000	0.000
87	A	165	LYS	1	0.915	0.972	24.405	-0.088	-0.088	0.000	0.000	0.000	0.000
88	A	166	LYS	1	0.959	0.985	23.294	-0.115	-0.115	0.000	0.000	0.000	0.000
89	A	167	MET	0	-0.021	-0.012	22.994	0.015	0.015	0.000	0.000	0.000	0.000
90	A	168	ARG	1	0.860	0.912	19.566	-0.039	-0.039	0.000	0.000	0.000	0.000
91	A	169	ASN	0	-0.050	-0.027	18.914	0.010	0.010	0.000	0.000	0.000	0.000
92	A	170	THR	0	-0.034	-0.019	17.944	0.029	0.029	0.000	0.000	0.000	0.000
93	A	171	GLU	-1	-0.835	-0.906	17.913	0.081	0.081	0.000	0.000	0.000	0.000
94	A	172	ARG	1	0.889	0.947	12.433	-0.133	-0.133	0.000	0.000	0.000	0.000
95	A	173	SER	0	0.038	0.024	12.930	0.011	0.011	0.000	0.000	0.000	0.000
96	A	174	ILE	0	-0.020	-0.005	13.229	0.038	0.038	0.000	0.000	0.000	0.000
97	A	175	MET	0	-0.008	-0.019	13.971	0.002	0.002	0.000	0.000	0.000	0.000
98	A	176	GLU	-1	-0.851	-0.927	9.340	0.525	0.525	0.000	0.000	0.000	0.000
99	A	177	GLU	-1	-0.894	-0.930	9.329	0.814	0.814	0.000	0.000	0.000	0.000
100	A	178	LYS	1	0.757	0.866	10.833	-0.111	-0.111	0.000	0.000	0.000	0.000
101	A	179	GLY	0	-0.016	0.001	8.356	-0.068	-0.068	0.000	0.000	0.000	0.000
102	A	180	LEU	0	-0.066	-0.042	9.285	-0.121	-0.121	0.000	0.000	0.000	0.000
103	A	181	VAL	0	-0.030	-0.028	10.351	-0.028	-0.028	0.000	0.000	0.000	0.000
104	A	182	ASP	-1	-0.913	-0.947	6.523	-0.513	-0.513	0.000	0.000	0.000	0.000
105	A	183	LYS	1	0.837	0.906	5.132	-0.949	-0.949	0.000	0.000	0.000	0.000
106	A	184	ALA	0	-0.038	-0.024	6.911	-0.102	-0.102	0.000	0.000	0.000	0.000
107	A	185	ASP	-1	-0.882	-0.924	4.901	1.460	1.561	-0.001	-0.002	-0.097	0.000
108	A	186	SER	0	-0.009	-0.013	5.117	-0.023	0.036	-0.001	-0.005	-0.053	0.000
109	A	187	ALA	0	0.007	0.013	5.503	-0.072	-0.072	0.000	0.000	0.000	0.000
110	A	188	LYS	1	0.848	0.917	2.017	-1.027	-3.715	9.083	-1.464	-4.932	0.008
111	A	189	ASP	-1	-0.777	-0.867	4.407	-1.548	-1.450	-0.001	-0.015	-0.083	0.000
112	A	190	LEU	0	0.015	-0.004	5.862	-0.260	-0.260	0.000	0.000	0.000	0.000
113	A	191	TYR	0	-0.073	-0.043	6.885	0.284	0.284	0.000	0.000	0.000	0.000
114	A	192	ASP	-1	-0.958	-0.996	2.371	-9.865	-7.972	2.252	-1.948	-2.197	-0.026
115	A	193	ALA	0	0.068	0.046	5.556	-0.072	-0.072	0.000	0.000	0.000	0.000
116	A	194	ILE	0	-0.037	-0.020	6.699	0.049	0.049	0.000	0.000	0.000	0.000
117	A	195	VAL	0	-0.013	-0.004	9.645	0.035	0.035	0.000	0.000	0.000	0.000
118	A	196	PHE	0	-0.003	0.003	12.893	0.054	0.054	0.000	0.000	0.000	0.000
119	A	197	GLN	0	-0.021	-0.017	14.469	-0.002	-0.002	0.000	0.000	0.000	0.000
120	A	198	GLY	0	0.001	0.001	17.760	0.020	0.020	0.000	0.000	0.000	0.000
121	A	199	THR	0	-0.051	-0.081	19.818	-0.005	-0.005	0.000	0.000	0.000	0.000
122	A	200	CYS	0	-0.024	0.018	22.224	0.015	0.015	0.000	0.000	0.000	0.000
123	A	201	LEU	0	-0.004	-0.028	24.614	-0.010	-0.010	0.000	0.000	0.000	0.000
124	A	202	ASP	-1	-0.784	-0.840	28.063	-0.011	-0.011	0.000	0.000	0.000	0.000
125	A	203	MET	0	0.019	0.016	28.652	-0.008	-0.008	0.000	0.000	0.000	0.000
126	A	204	CYS	0	-0.001	0.000	28.412	-0.004	-0.004	0.000	0.000	0.000	0.000
127	A	205	PRO	0	0.039	0.026	24.168	0.005	0.005	0.000	0.000	0.000	0.000
128	A	206	THR	0	0.055	0.025	26.513	0.001	0.001	0.000	0.000	0.000	0.000
129	A	207	PHE	0	0.055	0.031	23.513	0.004	0.004	0.000	0.000	0.000	0.000
130	A	208	GLU	-1	-0.770	-0.873	25.875	-0.012	-0.012	0.000	0.000	0.000	0.000
131	A	209	ARG	1	0.739	0.827	27.273	0.000	0.000	0.000	0.000	0.000	0.000
132	A	210	SER	0	0.001	-0.007	28.790	0.004	0.004	0.000	0.000	0.000	0.000
133	A	211	ARG	1	0.833	0.897	25.925	-0.012	-0.012	0.000	0.000	0.000	0.000
134	A	212	ARG	1	0.764	0.838	29.725	0.010	0.010	0.000	0.000	0.000	0.000
135	A	213	ASN	0	0.052	0.036	32.021	-0.005	-0.005	0.000	0.000	0.000	0.000
136	A	214	VAL	0	0.012	0.004	32.264	0.000	0.000	0.000	0.000	0.000	0.000
137	A	215	GLU	-1	-0.902	-0.941	29.024	0.022	0.022	0.000	0.000	0.000	0.000
138	A	216	TYR	0	-0.041	-0.021	33.955	-0.005	-0.005	0.000	0.000	0.000	0.000
139	A	217	THR	0	-0.012	0.002	32.510	-0.003	-0.003	0.000	0.000	0.000	0.000
140	A	218	VAL	0	-0.019	0.007	34.695	-0.004	-0.004	0.000	0.000	0.000	0.000
141	A	219	TYR	0	0.026	0.000	35.039	0.000	0.000	0.000	0.000	0.000	0.000
142	A	220	SER	0	0.045	0.009	38.765	0.000	0.000	0.000	0.000	0.000	0.000
143	A	221	TYR	0	0.013	-0.002	39.415	0.001	0.001	0.000	0.000	0.000	0.000
144	A	222	GLU	-1	-0.730	-0.830	34.007	-0.017	-0.017	0.000	0.000	0.000	0.000
145	A	223	LYS	1	0.898	0.964	38.036	0.000	0.000	0.000	0.000	0.000	0.000
146	A	224	ASN	0	0.015	0.036	40.745	-0.005	-0.005	0.000	0.000	0.000	0.000
147	A	225	GLN	0	0.007	0.000	43.033	-0.002	-0.002	0.000	0.000	0.000	0.000
148	A	226	PRO	0	0.031	0.009	44.527	0.001	0.001	0.000	0.000	0.000	0.000
149	A	227	ASN	0	-0.023	-0.031	45.292	-0.001	-0.001	0.000	0.000	0.000	0.000
150	A	228	ASP	-1	-0.798	-0.868	41.941	0.006	0.006	0.000	0.000	0.000	0.000
151	A	229	LYS	1	0.892	0.934	40.594	-0.014	-0.014	0.000	0.000	0.000	0.000
152	A	230	LYS	1	0.869	0.940	37.148	-0.024	-0.024	0.000	0.000	0.000	0.000
153	A	231	ALA	0	-0.021	-0.021	34.337	-0.003	-0.003	0.000	0.000	0.000	0.000
154	A	232	SER	0	-0.012	-0.020	36.194	0.002	0.002	0.000	0.000	0.000	0.000
155	A	233	ARG	1	0.895	0.918	31.789	0.004	0.004	0.000	0.000	0.000	0.000
156	A	234	THR	0	-0.037	-0.028	34.359	-0.004	-0.004	0.000	0.000	0.000	0.000
157	A	235	LYS	1	0.861	0.928	36.951	0.010	0.010	0.000	0.000	0.000	0.000
158	A	236	ALA	0	-0.013	0.004	33.059	-0.002	-0.002	0.000	0.000	0.000	0.000
159	A	237	LEU	0	-0.035	-0.029	31.740	-0.004	-0.004	0.000	0.000	0.000	0.000
160	A	238	LYS	1	0.780	0.862	21.545	0.069	0.069	0.000	0.000	0.000	0.000
161	A	239	VAL	0	-0.024	-0.012	27.676	-0.006	-0.006	0.000	0.000	0.000	0.000
162	A	240	PHE	0	-0.013	-0.011	24.527	-0.006	-0.006	0.000	0.000	0.000	0.000
163	A	241	ALA	0	-0.011	0.006	21.601	0.009	0.009	0.000	0.000	0.000	0.000
164	A	242	ARG	1	0.914	0.935	23.279	0.021	0.021	0.000	0.000	0.000	0.000
165	A	243	PRO	0	0.053	0.019	20.519	0.007	0.007	0.000	0.000	0.000	0.000
166	A	244	ALA	0	-0.025	0.004	20.976	0.011	0.011	0.000	0.000	0.000	0.000
167	A	245	ALA	0	-0.025	-0.008	22.304	0.015	0.015	0.000	0.000	0.000	0.000
168	A	246	ALA	0	-0.022	-0.021	18.358	-0.009	-0.009	0.000	0.000	0.000	0.000
169	A	247	ALA	0	0.057	0.033	16.723	-0.015	-0.015	0.000	0.000	0.000	0.000
170	A	248	ALA	0	-0.036	-0.004	13.189	-0.001	-0.001	0.000	0.000	0.000	0.000
171	A	249	PRO	0	0.052	0.027	9.912	-0.019	-0.019	0.000	0.000	0.000	0.000
172	A	250	PRO	0	-0.014	0.004	13.263	0.047	0.047	0.000	0.000	0.000	0.000
173	A	251	LEU	0	0.042	0.007	14.487	-0.012	-0.012	0.000	0.000	0.000	0.000
174	A	252	PRO	0	0.052	0.024	14.996	-0.012	-0.012	0.000	0.000	0.000	0.000
175	A	253	SER	0	0.018	-0.008	17.978	-0.013	-0.013	0.000	0.000	0.000	0.000
176	A	254	ASP	-1	-0.820	-0.866	18.941	0.012	0.012	0.000	0.000	0.000	0.000
177	A	255	VAL	0	-0.043	-0.010	18.437	-0.006	-0.006	0.000	0.000	0.000	0.000
178	A	256	ARG	1	0.839	0.934	21.360	0.068	0.068	0.000	0.000	0.000	0.000
179	A	257	PRO	0	0.031	0.036	23.177	-0.015	-0.015	0.000	0.000	0.000	0.000
180	A	258	PRO	0	0.046	0.015	23.241	0.011	0.011	0.000	0.000	0.000	0.000
181	A	259	HIS	0	0.001	-0.004	26.341	0.009	0.009	0.000	0.000	0.000	0.000
182	A	260	ILE	0	0.007	0.010	27.445	0.008	0.008	0.000	0.000	0.000	0.000
183	A	261	LEU	0	-0.052	0.008	24.483	0.008	0.008	0.000	0.000	0.000	0.000
184	A	262	VAL	0	0.046	0.010	28.985	0.003	0.003	0.000	0.000	0.000	0.000
185	A	263	LYS	1	0.955	1.002	32.062	0.048	0.048	0.000	0.000	0.000	0.000
186	A	264	THR	0	-0.021	-0.045	30.687	0.007	0.007	0.000	0.000	0.000	0.000
187	A	265	LEU	0	0.000	0.008	32.867	0.005	0.005	0.000	0.000	0.000	0.000
188	A	266	ASP	-1	-0.810	-0.902	34.518	-0.059	-0.059	0.000	0.000	0.000	0.000
189	A	267	TYR	0	-0.012	-0.001	36.149	0.005	0.005	0.000	0.000	0.000	0.000
190	A	268	ILE	0	0.016	0.004	34.006	0.004	0.004	0.000	0.000	0.000	0.000
191	A	269	VAL	0	-0.041	-0.032	38.203	0.003	0.003	0.000	0.000	0.000	0.000
192	A	270	ASP	-1	-0.877	-0.929	40.549	-0.040	-0.040	0.000	0.000	0.000	0.000
193	A	271	ASN	0	-0.091	-0.050	40.798	0.005	0.005	0.000	0.000	0.000	0.000
194	A	272	LEU	0	0.000	-0.005	38.185	0.002	0.002	0.000	0.000	0.000	0.000
195	A	273	LEU	0	0.007	0.023	40.500	0.000	0.000	0.000	0.000	0.000	0.000
196	A	274	THR	0	-0.010	-0.023	43.366	0.000	0.000	0.000	0.000	0.000	0.000
197	A	275	THR	0	-0.036	-0.017	43.033	0.002	0.002	0.000	0.000	0.000	0.000
198	A	276	LEU	0	-0.082	0.008	41.326	0.001	0.001	0.000	0.000	0.000	0.000
199	A	277	PRO	0	0.050	0.001	45.139	0.000	0.000	0.000	0.000	0.000	0.000
200	A	278	GLU	-1	-0.857	-0.941	44.334	-0.022	-0.022	0.000	0.000	0.000	0.000
201	A	279	SER	0	-0.037	-0.010	40.785	0.001	0.001	0.000	0.000	0.000	0.000
202	A	280	GLU	-1	-0.876	-0.953	39.733	-0.039	-0.039	0.000	0.000	0.000	0.000
203	A	281	GLY	0	0.054	0.026	37.661	-0.003	-0.003	0.000	0.000	0.000	0.000
204	A	282	PHE	0	-0.061	-0.034	35.120	-0.002	-0.002	0.000	0.000	0.000	0.000
205	A	283	LEU	0	0.032	0.000	34.971	-0.003	-0.003	0.000	0.000	0.000	0.000
206	A	284	TRP	0	0.004	0.007	31.863	-0.006	-0.006	0.000	0.000	0.000	0.000
207	A	285	ASP	-1	-0.818	-0.910	30.697	-0.045	-0.045	0.000	0.000	0.000	0.000
208	A	286	ARG	1	0.791	0.880	30.322	0.023	0.023	0.000	0.000	0.000	0.000
209	A	287	MET	0	-0.003	0.001	30.415	-0.006	-0.006	0.000	0.000	0.000	0.000
210	A	288	ARG	1	0.839	0.944	26.657	0.066	0.066	0.000	0.000	0.000	0.000
211	A	289	SER	0	-0.024	-0.015	26.138	-0.013	-0.013	0.000	0.000	0.000	0.000
212	A	290	ILE	0	-0.021	-0.002	25.602	-0.008	-0.008	0.000	0.000	0.000	0.000
213	A	291	ARG	1	0.922	0.952	26.103	0.098	0.098	0.000	0.000	0.000	0.000
214	A	292	GLN	0	0.007	0.008	21.517	-0.005	-0.005	0.000	0.000	0.000	0.000
215	A	293	ASP	-1	-0.692	-0.828	21.431	-0.102	-0.102	0.000	0.000	0.000	0.000
216	A	294	PHE	0	0.028	0.013	21.123	-0.013	-0.013	0.000	0.000	0.000	0.000
217	A	295	THR	0	-0.042	-0.022	20.093	-0.018	-0.018	0.000	0.000	0.000	0.000
218	A	296	TYR	0	-0.026	-0.015	16.631	-0.025	-0.025	0.000	0.000	0.000	0.000
219	A	297	GLN	0	-0.033	-0.030	16.152	-0.022	-0.022	0.000	0.000	0.000	0.000
220	A	298	ASN	0	-0.031	-0.002	16.030	0.019	0.019	0.000	0.000	0.000	0.000
221	A	299	TYR	0	-0.077	-0.054	18.552	-0.007	-0.007	0.000	0.000	0.000	0.000
222	A	300	SER	0	0.045	0.004	21.974	0.017	0.017	0.000	0.000	0.000	0.000
223	A	301	GLY	0	0.042	0.026	24.898	0.007	0.007	0.000	0.000	0.000	0.000
224	A	302	PRO	0	-0.005	-0.022	26.963	0.009	0.009	0.000	0.000	0.000	0.000
225	A	303	GLU	-1	-0.774	-0.846	28.157	-0.120	-0.120	0.000	0.000	0.000	0.000
226	A	304	ALA	0	0.030	0.032	26.147	0.008	0.008	0.000	0.000	0.000	0.000
227	A	305	VAL	0	0.024	0.020	28.267	0.005	0.005	0.000	0.000	0.000	0.000
228	A	306	ASP	-1	-0.825	-0.901	31.181	-0.076	-0.076	0.000	0.000	0.000	0.000
229	A	307	CYS	0	-0.018	-0.019	30.104	0.008	0.008	0.000	0.000	0.000	0.000
230	A	308	ASN	0	-0.001	-0.017	27.794	0.008	0.008	0.000	0.000	0.000	0.000
231	A	309	GLU	-1	-0.777	-0.845	31.969	-0.093	-0.093	0.000	0.000	0.000	0.000
232	A	310	ARG	1	0.770	0.856	35.406	0.075	0.075	0.000	0.000	0.000	0.000
233	A	311	ILE	0	0.013	-0.004	31.387	0.005	0.005	0.000	0.000	0.000	0.000
234	A	312	VAL	0	-0.019	-0.002	34.285	0.005	0.005	0.000	0.000	0.000	0.000
235	A	313	ARG	1	0.766	0.848	36.652	0.074	0.074	0.000	0.000	0.000	0.000
236	A	314	ILE	0	0.008	0.000	37.003	0.005	0.005	0.000	0.000	0.000	0.000
237	A	315	HIS	0	-0.034	-0.038	34.433	-0.001	-0.001	0.000	0.000	0.000	0.000
238	A	316	LEU	0	-0.036	-0.009	39.070	0.004	0.004	0.000	0.000	0.000	0.000
239	A	317	LEU	0	-0.038	-0.026	42.165	0.003	0.003	0.000	0.000	0.000	0.000
240	A	318	ILE	0	0.008	0.006	39.080	0.004	0.004	0.000	0.000	0.000	0.000
241	A	319	LEU	0	-0.025	-0.012	41.077	0.003	0.003	0.000	0.000	0.000	0.000
242	A	320	HIS	0	-0.017	-0.007	44.226	0.001	0.001	0.000	0.000	0.000	0.000
243	A	321	ILE	0	0.031	0.017	45.674	0.002	0.002	0.000	0.000	0.000	0.000
244	A	322	MET	0	0.003	0.032	43.374	0.003	0.003	0.000	0.000	0.000	0.000
245	A	323	VAL	0	-0.051	-0.006	46.770	0.002	0.002	0.000	0.000	0.000	0.000
246	A	324	LYS	1	0.792	0.891	49.186	0.028	0.028	0.000	0.000	0.000	0.000
247	A	325	SER	0	-0.053	-0.049	49.028	0.002	0.002	0.000	0.000	0.000	0.000
248	A	326	ASN	0	-0.040	-0.019	50.864	0.001	0.001	0.000	0.000	0.000	0.000
249	A	327	VAL	0	0.032	0.030	45.993	0.002	0.002	0.000	0.000	0.000	0.000
250	A	328	GLU	-1	-0.957	-0.972	46.207	-0.021	-0.021	0.000	0.000	0.000	0.000
251	A	329	PHE	0	0.024	0.009	41.534	-0.001	-0.001	0.000	0.000	0.000	0.000
252	A	330	SER	0	0.016	0.016	38.270	-0.001	-0.001	0.000	0.000	0.000	0.000
253	A	331	LEU	0	0.047	0.015	39.577	-0.003	-0.003	0.000	0.000	0.000	0.000
254	A	332	GLN	0	-0.060	-0.030	35.563	0.000	0.000	0.000	0.000	0.000	0.000
255	A	333	GLN	0	0.046	0.009	33.630	-0.003	-0.003	0.000	0.000	0.000	0.000
256	A	334	GLU	-1	-0.761	-0.876	35.041	-0.061	-0.061	0.000	0.000	0.000	0.000
257	A	335	LEU	0	-0.001	-0.011	36.531	-0.005	-0.005	0.000	0.000	0.000	0.000
258	A	336	GLU	-1	-0.931	-0.952	32.534	-0.073	-0.073	0.000	0.000	0.000	0.000
259	A	337	GLN	0	-0.025	-0.013	29.203	-0.015	-0.015	0.000	0.000	0.000	0.000
260	A	338	LEU	0	0.043	0.041	32.351	-0.007	-0.007	0.000	0.000	0.000	0.000
261	A	339	HIS	0	0.021	0.020	33.011	-0.002	-0.002	0.000	0.000	0.000	0.000
262	A	340	LYS	1	0.932	0.953	27.682	0.105	0.105	0.000	0.000	0.000	0.000
263	A	341	SER	0	-0.032	-0.007	29.374	-0.007	-0.007	0.000	0.000	0.000	0.000
264	A	342	LEU	0	0.023	0.002	31.033	-0.004	-0.004	0.000	0.000	0.000	0.000
265	A	343	ILE	0	-0.036	-0.008	27.813	-0.002	-0.002	0.000	0.000	0.000	0.000
266	A	344	THR	0	0.029	0.018	25.959	-0.004	-0.004	0.000	0.000	0.000	0.000
267	A	345	LEU	0	-0.031	-0.007	28.080	-0.007	-0.007	0.000	0.000	0.000	0.000
268	A	346	SER	0	-0.087	-0.051	30.961	0.001	0.001	0.000	0.000	0.000	0.000
269	A	347	GLU	-1	-0.888	-0.943	25.494	-0.198	-0.198	0.000	0.000	0.000	0.000
270	A	348	ILE	0	0.008	0.012	26.319	-0.006	-0.006	0.000	0.000	0.000	0.000
271	A	349	TYR	0	-0.063	-0.087	28.330	0.001	0.001	0.000	0.000	0.000	0.000
272	A	350	ASP	-1	-0.805	-0.879	29.745	-0.142	-0.142	0.000	0.000	0.000	0.000
273	A	351	ASP	-1	-0.853	-0.909	24.748	-0.239	-0.239	0.000	0.000	0.000	0.000
274	A	352	VAL	0	-0.055	-0.043	27.925	0.000	0.000	0.000	0.000	0.000	0.000
275	A	353	ARG	1	0.802	0.861	30.316	0.132	0.132	0.000	0.000	0.000	0.000
276	A	354	SER	0	-0.050	-0.027	28.503	0.004	0.004	0.000	0.000	0.000	0.000
277	A	355	SER	0	-0.056	-0.029	27.710	-0.009	-0.009	0.000	0.000	0.000	0.000
278	A	356	GLY	0	-0.044	-0.011	29.797	0.004	0.004	0.000	0.000	0.000	0.000
279	A	357	GLY	0	-0.015	0.004	32.379	0.009	0.009	0.000	0.000	0.000	0.000
280	A	358	THR	0	-0.041	-0.040	33.754	0.005	0.005	0.000	0.000	0.000	0.000
281	A	359	CYS	0	0.034	0.025	33.492	-0.004	-0.004	0.000	0.000	0.000	0.000
282	A	360	PRO	0	-0.008	0.000	36.217	0.002	0.002	0.000	0.000	0.000	0.000
283	A	361	ASN	0	-0.027	-0.032	38.130	0.007	0.007	0.000	0.000	0.000	0.000
284	A	362	GLU	-1	-0.699	-0.793	36.168	-0.117	-0.117	0.000	0.000	0.000	0.000
285	A	363	ALA	0	0.011	-0.006	37.954	0.000	0.000	0.000	0.000	0.000	0.000
286	A	364	GLU	-1	-0.761	-0.830	40.943	-0.069	-0.069	0.000	0.000	0.000	0.000
287	A	365	PHE	0	0.030	0.001	36.471	0.002	0.002	0.000	0.000	0.000	0.000
288	A	366	ARG	1	0.745	0.842	33.341	0.125	0.125	0.000	0.000	0.000	0.000
289	A	367	ALA	0	-0.017	-0.003	38.838	0.001	0.001	0.000	0.000	0.000	0.000
290	A	368	TYR	0	-0.061	-0.063	39.116	0.004	0.004	0.000	0.000	0.000	0.000
291	A	369	ALA	0	0.031	0.023	36.415	0.002	0.002	0.000	0.000	0.000	0.000
292	A	370	LEU	0	-0.038	-0.016	38.086	0.001	0.001	0.000	0.000	0.000	0.000
293	A	371	LEU	0	-0.036	-0.025	41.107	0.004	0.004	0.000	0.000	0.000	0.000
294	A	372	SER	0	-0.014	0.000	36.333	0.005	0.005	0.000	0.000	0.000	0.000
295	A	373	LYS	1	0.852	0.919	35.771	0.084	0.084	0.000	0.000	0.000	0.000
296	A	374	ILE	0	0.003	0.010	40.069	-0.002	-0.002	0.000	0.000	0.000	0.000
297	A	375	ARG	1	0.901	0.947	43.169	0.053	0.053	0.000	0.000	0.000	0.000
298	A	376	ASP	-1	-0.823	-0.906	37.451	-0.091	-0.091	0.000	0.000	0.000	0.000
299	A	377	PRO	0	0.048	0.022	40.934	-0.002	-0.002	0.000	0.000	0.000	0.000
300	A	378	GLN	0	0.039	0.029	34.839	-0.007	-0.007	0.000	0.000	0.000	0.000
301	A	379	TYR	0	-0.009	-0.019	34.694	-0.005	-0.005	0.000	0.000	0.000	0.000
302	A	380	ASP	-1	-0.726	-0.823	38.955	-0.073	-0.073	0.000	0.000	0.000	0.000
303	A	381	GLU	-1	-0.822	-0.862	36.873	-0.114	-0.114	0.000	0.000	0.000	0.000
304	A	382	ASN	0	-0.004	-0.020	34.603	-0.005	-0.005	0.000	0.000	0.000	0.000
305	A	383	ILE	0	-0.023	-0.005	37.592	-0.002	-0.002	0.000	0.000	0.000	0.000
306	A	384	GLN	0	-0.074	-0.057	40.314	0.004	0.004	0.000	0.000	0.000	0.000
307	A	385	ARG	1	0.817	0.902	35.623	0.123	0.123	0.000	0.000	0.000	0.000
308	A	386	LEU	0	-0.018	0.009	36.018	-0.004	-0.004	0.000	0.000	0.000	0.000
309	A	387	PRO	0	0.000	-0.001	38.402	0.005	0.005	0.000	0.000	0.000	0.000
310	A	388	LYS	1	1.013	1.008	41.593	0.074	0.074	0.000	0.000	0.000	0.000
311	A	389	HIS	0	0.016	0.000	40.852	0.005	0.005	0.000	0.000	0.000	0.000
312	A	390	ILE	0	0.015	0.014	39.490	0.003	0.003	0.000	0.000	0.000	0.000
313	A	391	PHE	0	0.024	0.013	42.851	0.004	0.004	0.000	0.000	0.000	0.000
314	A	392	GLN	0	-0.033	-0.030	44.702	0.003	0.003	0.000	0.000	0.000	0.000
315	A	393	ASP	-1	-0.777	-0.888	45.112	-0.066	-0.066	0.000	0.000	0.000	0.000
316	A	394	LYS	1	0.942	0.976	47.118	0.057	0.057	0.000	0.000	0.000	0.000
317	A	395	LEU	0	-0.020	-0.004	44.678	0.003	0.003	0.000	0.000	0.000	0.000
318	A	396	VAL	0	0.069	0.028	42.707	0.000	0.000	0.000	0.000	0.000	0.000
319	A	397	GLN	0	-0.047	-0.031	45.425	0.003	0.003	0.000	0.000	0.000	0.000
320	A	398	MET	0	-0.019	0.002	48.838	0.003	0.003	0.000	0.000	0.000	0.000
321	A	399	ALA	0	0.040	0.014	44.787	0.002	0.002	0.000	0.000	0.000	0.000
322	A	400	LEU	0	0.002	0.006	45.017	0.001	0.001	0.000	0.000	0.000	0.000
323	A	401	CYS	0	-0.050	-0.034	47.756	0.002	0.002	0.000	0.000	0.000	0.000
324	A	402	PHE	0	-0.015	-0.019	48.633	0.002	0.002	0.000	0.000	0.000	0.000
325	A	403	ARG	1	0.793	0.855	41.794	0.077	0.077	0.000	0.000	0.000	0.000
326	A	404	ARG	1	0.810	0.888	46.076	0.066	0.066	0.000	0.000	0.000	0.000
327	A	405	VAL	0	-0.065	-0.022	51.180	0.002	0.002	0.000	0.000	0.000	0.000
328	A	406	ILE	0	0.030	0.015	48.720	0.002	0.002	0.000	0.000	0.000	0.000
329	A	407	SER	0	-0.034	0.000	50.076	0.001	0.001	0.000	0.000	0.000	0.000
330	A	408	ASN	0	0.061	0.003	50.987	0.002	0.002	0.000	0.000	0.000	0.000
331	A	409	SER	0	0.036	0.014	51.843	-0.001	-0.001	0.000	0.000	0.000	0.000
332	A	410	ALA	0	-0.021	-0.019	53.704	0.000	0.000	0.000	0.000	0.000	0.000
333	A	411	TYR	0	-0.091	-0.060	45.737	0.002	0.002	0.000	0.000	0.000	0.000
334	A	412	THR	0	0.020	0.006	50.189	-0.002	-0.002	0.000	0.000	0.000	0.000
335	A	413	GLU	-1	-0.833	-0.887	44.401	-0.049	-0.049	0.000	0.000	0.000	0.000
336	A	414	ARG	1	0.938	0.968	44.121	0.037	0.037	0.000	0.000	0.000	0.000
337	A	415	GLY	0	0.050	0.024	42.084	-0.002	-0.002	0.000	0.000	0.000	0.000
338	A	416	PHE	0	-0.030	0.002	42.388	-0.004	-0.004	0.000	0.000	0.000	0.000
339	A	417	VAL	0	0.000	0.001	43.847	0.003	0.003	0.000	0.000	0.000	0.000
340	A	418	LYS	1	0.827	0.903	46.431	0.043	0.043	0.000	0.000	0.000	0.000
341	A	419	THR	0	0.064	0.031	47.329	-0.001	-0.001	0.000	0.000	0.000	0.000
342	A	420	GLU	-1	-0.876	-0.934	50.427	-0.052	-0.052	0.000	0.000	0.000	0.000
343	A	421	ASN	0	-0.054	-0.027	53.363	0.000	0.000	0.000	0.000	0.000	0.000
344	A	422	CYS	0	-0.067	-0.019	51.906	-0.001	-0.001	0.000	0.000	0.000	0.000
345	A	423	LEU	0	-0.002	0.002	54.333	0.002	0.002	0.000	0.000	0.000	0.000
346	A	424	ASN	0	-0.023	-0.015	54.887	0.001	0.001	0.000	0.000	0.000	0.000
347	A	425	PHE	0	-0.021	0.006	55.866	0.002	0.002	0.000	0.000	0.000	0.000
348	A	426	TYR	0	0.099	0.022	56.629	-0.001	-0.001	0.000	0.000	0.000	0.000
349	A	427	ALA	0	0.028	0.013	57.661	0.000	0.000	0.000	0.000	0.000	0.000
350	A	428	ARG	1	0.929	0.958	57.117	0.041	0.041	0.000	0.000	0.000	0.000
351	A	429	PHE	0	0.054	0.021	50.903	-0.001	-0.001	0.000	0.000	0.000	0.000
352	A	430	PHE	0	0.080	0.027	55.703	-0.001	-0.001	0.000	0.000	0.000	0.000
353	A	431	GLN	0	0.001	0.019	57.862	0.000	0.000	0.000	0.000	0.000	0.000
354	A	432	LEU	0	-0.040	-0.014	53.676	0.000	0.000	0.000	0.000	0.000	0.000
355	A	433	MET	0	-0.038	-0.017	51.044	-0.001	-0.001	0.000	0.000	0.000	0.000
356	A	434	GLN	0	-0.048	-0.037	55.078	0.001	0.001	0.000	0.000	0.000	0.000
357	A	435	SER	0	-0.015	0.011	56.034	0.001	0.001	0.000	0.000	0.000	0.000
358	A	436	PRO	0	0.020	0.000	56.204	-0.001	-0.001	0.000	0.000	0.000	0.000
359	A	437	SER	0	-0.028	-0.020	55.105	0.000	0.000	0.000	0.000	0.000	0.000
360	A	438	LEU	0	-0.020	0.019	50.152	-0.003	-0.003	0.000	0.000	0.000	0.000
361	A	439	PRO	0	0.031	0.013	47.746	0.002	0.002	0.000	0.000	0.000	0.000
362	A	440	LEU	0	0.018	0.017	49.274	0.000	0.000	0.000	0.000	0.000	0.000
363	A	441	LEU	0	0.056	0.034	43.084	0.001	0.001	0.000	0.000	0.000	0.000
364	A	442	MET	0	0.014	0.015	45.360	-0.001	-0.001	0.000	0.000	0.000	0.000
365	A	443	GLY	0	0.022	-0.001	46.382	0.000	0.000	0.000	0.000	0.000	0.000
366	A	444	PHE	0	0.010	-0.017	46.003	0.001	0.001	0.000	0.000	0.000	0.000
367	A	445	PHE	0	0.022	0.021	39.052	0.001	0.001	0.000	0.000	0.000	0.000
368	A	446	LEU	0	-0.010	-0.013	44.944	0.000	0.000	0.000	0.000	0.000	0.000
369	A	447	GLN	0	-0.005	-0.017	47.793	0.003	0.003	0.000	0.000	0.000	0.000
370	A	448	MET	0	-0.001	0.022	43.703	0.002	0.002	0.000	0.000	0.000	0.000
371	A	449	HIS	0	0.009	0.007	44.252	0.002	0.002	0.000	0.000	0.000	0.000
372	A	450	LEU	0	-0.015	0.012	48.978	0.001	0.001	0.000	0.000	0.000	0.000
373	A	451	THR	0	0.021	0.002	51.413	0.001	0.001	0.000	0.000	0.000	0.000
374	A	452	ASP	-1	-0.846	-0.931	48.319	-0.042	-0.042	0.000	0.000	0.000	0.000
375	A	453	ILE	0	-0.019	-0.013	50.851	0.001	0.001	0.000	0.000	0.000	0.000
376	A	454	ARG	1	0.816	0.918	53.840	0.032	0.032	0.000	0.000	0.000	0.000
377	A	455	PHE	0	-0.011	0.013	54.528	0.001	0.001	0.000	0.000	0.000	0.000
378	A	456	TYR	0	0.037	-0.027	50.974	0.001	0.001	0.000	0.000	0.000	0.000
379	A	457	ALA	0	-0.010	0.011	56.506	0.000	0.000	0.000	0.000	0.000	0.000
380	A	458	LEU	0	0.001	0.003	59.254	0.001	0.001	0.000	0.000	0.000	0.000
381	A	459	ARG	1	0.812	0.899	57.921	0.029	0.029	0.000	0.000	0.000	0.000
382	A	460	ALA	0	-0.008	-0.003	59.593	0.001	0.001	0.000	0.000	0.000	0.000
383	A	461	LEU	0	0.017	0.007	61.355	0.001	0.001	0.000	0.000	0.000	0.000
384	A	462	SER	0	-0.030	-0.011	63.401	0.001	0.001	0.000	0.000	0.000	0.000
385	A	463	HIS	0	0.005	0.002	60.459	0.002	0.002	0.000	0.000	0.000	0.000
386	A	464	THR	0	-0.069	-0.036	65.563	0.000	0.000	0.000	0.000	0.000	0.000
387	A	465	LEU	0	-0.047	-0.003	68.190	0.001	0.001	0.000	0.000	0.000	0.000
388	A	466	ASN	0	0.049	0.008	70.697	0.001	0.001	0.000	0.000	0.000	0.000
389	A	467	LYS	1	1.023	1.003	72.100	0.019	0.019	0.000	0.000	0.000	0.000
390	A	468	LYS	1	0.903	0.950	73.922	0.019	0.019	0.000	0.000	0.000	0.000
391	A	469	HIS	0	-0.064	-0.028	73.134	0.000	0.000	0.000	0.000	0.000	0.000
392	A	470	LYS	1	0.971	0.983	74.427	0.017	0.017	0.000	0.000	0.000	0.000
393	A	471	PRO	0	0.050	0.026	71.826	-0.001	-0.001	0.000	0.000	0.000	0.000
394	A	472	ILE	0	-0.010	0.003	68.536	0.000	0.000	0.000	0.000	0.000	0.000
395	A	473	PRO	0	0.036	0.013	70.100	0.000	0.000	0.000	0.000	0.000	0.000
396	A	474	PHE	0	0.047	0.005	66.281	-0.001	-0.001	0.000	0.000	0.000	0.000
397	A	475	ILE	0	0.041	0.030	67.823	-0.001	-0.001	0.000	0.000	0.000	0.000
398	A	476	TYR	0	-0.034	-0.012	67.533	-0.001	-0.001	0.000	0.000	0.000	0.000
399	A	477	LEU	0	0.051	0.007	64.503	-0.001	-0.001	0.000	0.000	0.000	0.000
400	A	478	GLU	-1	-0.760	-0.855	63.896	-0.023	-0.023	0.000	0.000	0.000	0.000
401	A	479	ASN	0	-0.013	-0.002	63.805	-0.001	-0.001	0.000	0.000	0.000	0.000
402	A	480	MET	0	-0.086	-0.018	62.452	-0.001	-0.001	0.000	0.000	0.000	0.000
403	A	481	LEU	0	-0.036	-0.032	59.047	-0.002	-0.002	0.000	0.000	0.000	0.000
404	A	482	LEU	0	0.006	0.006	58.358	-0.001	-0.001	0.000	0.000	0.000	0.000
405	A	483	PHE	0	-0.016	-0.018	59.050	-0.001	-0.001	0.000	0.000	0.000	0.000
406	A	484	ASN	0	-0.023	-0.030	56.758	0.000	0.000	0.000	0.000	0.000	0.000
407	A	485	ASN	0	-0.029	-0.023	60.953	0.001	0.001	0.000	0.000	0.000	0.000
408	A	486	ARG	1	0.889	0.911	63.612	0.019	0.019	0.000	0.000	0.000	0.000
409	A	487	GLN	0	-0.013	-0.018	62.212	0.000	0.000	0.000	0.000	0.000	0.000
410	A	488	GLU	-1	-0.761	-0.845	56.914	-0.029	-0.029	0.000	0.000	0.000	0.000
411	A	489	ILE	0	0.003	0.006	60.494	-0.001	-0.001	0.000	0.000	0.000	0.000
412	A	490	ILE	0	0.033	0.018	62.611	0.000	0.000	0.000	0.000	0.000	0.000
413	A	491	GLU	-1	-0.881	-0.929	58.819	-0.021	-0.021	0.000	0.000	0.000	0.000
414	A	492	PHE	0	-0.056	-0.029	55.862	-0.001	-0.001	0.000	0.000	0.000	0.000
415	A	493	CYS	0	-0.065	-0.035	59.467	-0.001	-0.001	0.000	0.000	0.000	0.000
416	A	494	ASN	0	0.039	0.017	61.447	0.000	0.000	0.000	0.000	0.000	0.000
417	A	495	TYR	0	-0.056	-0.036	51.697	0.000	0.000	0.000	0.000	0.000	0.000
418	A	496	TYR	0	-0.090	-0.066	52.797	-0.001	-0.001	0.000	0.000	0.000	0.000
419	A	497	SER	0	-0.021	-0.016	58.919	0.000	0.000	0.000	0.000	0.000	0.000
420	A	498	ILE	0	-0.076	-0.034	61.059	0.000	0.000	0.000	0.000	0.000	0.000
421	A	499	GLU	-1	-0.868	-0.949	64.323	-0.017	-0.017	0.000	0.000	0.000	0.000
422	A	500	ILE	0	-0.014	-0.006	65.574	-0.001	-0.001	0.000	0.000	0.000	0.000
423	A	501	ILE	0	-0.038	-0.025	69.427	0.001	0.001	0.000	0.000	0.000	0.000
424	A	502	ASN	0	-0.066	-0.060	73.147	0.000	0.000	0.000	0.000	0.000	0.000
425	A	503	GLY	0	0.031	0.025	71.736	0.000	0.000	0.000	0.000	0.000	0.000
426	A	504	ASP	-1	-0.914	-0.952	71.102	-0.018	-0.018	0.000	0.000	0.000	0.000
427	A	505	ALA	0	0.010	0.008	70.802	-0.001	-0.001	0.000	0.000	0.000	0.000
428	A	506	ALA	0	0.060	0.040	66.483	0.000	0.000	0.000	0.000	0.000	0.000
429	A	507	ASP	-1	-0.803	-0.888	68.569	-0.020	-0.020	0.000	0.000	0.000	0.000
430	A	508	LEU	0	0.014	0.014	64.622	0.000	0.000	0.000	0.000	0.000	0.000
431	A	509	LYS	1	0.814	0.898	65.746	0.019	0.019	0.000	0.000	0.000	0.000
432	A	510	THR	0	-0.027	-0.030	66.752	0.000	0.000	0.000	0.000	0.000	0.000
433	A	511	LEU	0	0.037	0.039	59.320	0.000	0.000	0.000	0.000	0.000	0.000
434	A	512	GLN	0	0.000	0.003	61.604	-0.001	-0.001	0.000	0.000	0.000	0.000
435	A	513	HIS	0	0.019	0.028	56.342	-0.002	-0.002	0.000	0.000	0.000	0.000
436	A	514	TYR	0	0.027	-0.006	56.347	-0.001	-0.001	0.000	0.000	0.000	0.000
437	A	515	SER	0	-0.062	-0.048	50.405	-0.002	-0.002	0.000	0.000	0.000	0.000
438	A	516	HIS	0	0.064	0.073	47.131	0.003	0.003	0.000	0.000	0.000	0.000
439	A	517	LYS	1	0.950	0.989	44.429	0.041	0.041	0.000	0.000	0.000	0.000
440	A	518	LEU	0	0.018	0.010	50.055	0.000	0.000	0.000	0.000	0.000	0.000
441	A	519	SER	0	-0.074	-0.064	49.762	-0.001	-0.001	0.000	0.000	0.000	0.000
442	A	520	GLU	-1	-0.894	-0.922	49.251	-0.023	-0.023	0.000	0.000	0.000	0.000
443	A	521	THR	0	-0.012	-0.008	50.680	0.002	0.002	0.000	0.000	0.000	0.000
444	A	522	GLN	0	0.025	0.026	44.308	-0.003	-0.003	0.000	0.000	0.000	0.000
445	A	523	PRO	0	-0.036	-0.012	46.026	0.001	0.001	0.000	0.000	0.000	0.000
446	A	524	LEU	0	0.039	0.033	49.314	0.001	0.001	0.000	0.000	0.000	0.000
447	A	525	LYS	1	0.896	0.958	49.753	0.022	0.022	0.000	0.000	0.000	0.000
448	A	526	LYS	1	0.895	0.940	45.965	0.042	0.042	0.000	0.000	0.000	0.000
449	A	527	THR	0	0.013	-0.021	49.633	0.002	0.002	0.000	0.000	0.000	0.000
450	A	528	TYR	0	0.037	0.006	51.054	-0.002	-0.002	0.000	0.000	0.000	0.000
451	A	529	LEU	0	0.044	0.030	53.044	0.001	0.001	0.000	0.000	0.000	0.000
452	A	530	THR	0	0.034	-0.005	55.597	0.000	0.000	0.000	0.000	0.000	0.000
453	A	531	CYS	0	-0.060	-0.017	57.572	0.000	0.000	0.000	0.000	0.000	0.000
454	A	532	LEU	0	0.033	0.012	51.418	0.000	0.000	0.000	0.000	0.000	0.000
455	A	533	GLU	-1	-0.723	-0.825	53.715	-0.030	-0.030	0.000	0.000	0.000	0.000
456	A	534	ARG	1	0.911	0.943	54.942	0.026	0.026	0.000	0.000	0.000	0.000
457	A	535	ARG	1	0.843	0.913	53.328	0.041	0.041	0.000	0.000	0.000	0.000
458	A	536	LEU	0	0.031	0.023	49.488	-0.001	-0.001	0.000	0.000	0.000	0.000
459	A	537	GLN	0	-0.024	-0.019	53.097	0.000	0.000	0.000	0.000	0.000	0.000
460	A	538	LYS	1	0.877	0.951	55.655	0.029	0.029	0.000	0.000	0.000	0.000
461	A	539	THR	0	-0.031	-0.009	51.072	0.000	0.000	0.000	0.000	0.000	0.000
462	A	540	THR	0	0.035	0.023	49.807	0.001	0.001	0.000	0.000	0.000	0.000
463	A	541	TYR	0	0.065	0.013	45.600	-0.002	-0.002	0.000	0.000	0.000	0.000
464	A	542	LYS	1	0.914	0.944	44.355	0.038	0.038	0.000	0.000	0.000	0.000
465	A	543	GLY	0	-0.009	-0.006	45.012	-0.003	-0.003	0.000	0.000	0.000	0.000
466	A	544	LEU	0	-0.032	-0.013	46.061	-0.002	-0.002	0.000	0.000	0.000	0.000
467	A	545	ILE	0	-0.005	0.007	39.980	-0.003	-0.003	0.000	0.000	0.000	0.000
468	A	546	ASN	0	0.000	-0.005	41.312	-0.007	-0.007	0.000	0.000	0.000	0.000
469	A	547	GLY	0	-0.019	0.010	42.940	0.000	0.000	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:79:PRO)