FMO DATABASE

FMODB ID: MN5QZ

Calculation Name: 3E1S-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3E1S

Chain ID: A

ChEMBL ID:

UniProt ID: Q9RT63

Base Structure: X-ray

Registration Date: 2023-09-24

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

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptH
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	521
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-9661628.871238
FMO2-HF: Nuclear repulsion	9468355.104972
FMO2-HF: Total energy	-193273.766267
FMO2-MP2: Total energy	-193845.20842

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:193:PHE)

Summations of interaction energy for fragment #1(A:193:PHE)

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.
-31.61	-17.812	31.76	-10.347	-35.211	-0.006

Interaction energy analysis for fragmet #1(A:193:PHE)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.117 / q_NPA : 0.046

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	195	LEU	0	-0.013	-0.014	2.897	-3.940	-1.178	0.058	-1.076	-1.745	0.002
4	A	196	THR	0	-0.059	-0.064	3.198	-2.327	-0.087	0.036	-0.882	-1.394	-0.002
5	A	197	GLU	-1	-0.885	-0.963	5.229	0.398	0.546	-0.001	-0.004	-0.142	0.000
6	A	198	VAL	0	-0.033	0.006	7.666	0.046	0.046	0.000	0.000	0.000	0.000
7	A	199	GLU	-1	-0.904	-0.958	9.926	-0.068	-0.068	0.000	0.000	0.000	0.000
8	A	200	GLY	0	-0.009	0.001	12.077	0.047	0.047	0.000	0.000	0.000	0.000
9	A	201	ILE	0	-0.065	-0.025	6.996	-0.105	-0.105	0.000	0.000	0.000	0.000
10	A	202	GLY	0	0.092	0.033	6.863	0.087	0.087	0.000	0.000	0.000	0.000
11	A	203	PHE	0	-0.036	-0.010	2.306	-2.906	-2.922	6.262	-1.315	-4.931	-0.002
12	A	204	LEU	0	-0.006	-0.012	4.000	-0.901	-0.588	0.000	-0.063	-0.251	0.000
13	A	205	THR	0	-0.008	-0.011	6.161	-0.261	-0.261	0.000	0.000	0.000	0.000
14	A	206	ALA	0	0.026	0.014	2.780	-1.019	-0.026	0.291	-0.443	-0.840	-0.001
15	A	207	ASP	-1	-0.855	-0.911	2.501	-7.748	-4.554	1.352	-1.783	-2.763	-0.011
16	A	208	LYS	1	0.904	0.949	3.250	1.945	1.619	0.051	0.577	-0.302	0.000
17	A	209	LEU	0	-0.013	0.013	5.913	0.354	0.354	0.000	0.000	0.000	0.000
18	A	210	TRP	0	-0.033	-0.007	2.514	-6.633	-3.491	6.374	-2.011	-7.506	-0.016
19	A	218	ASP	-1	-0.931	-0.989	5.844	-0.854	-0.854	0.000	0.000	0.000	0.000
20	A	219	ASP	-1	-0.834	-0.919	4.437	-0.423	-0.256	-0.001	-0.016	-0.150	0.000
21	A	220	PRO	0	0.066	0.015	5.544	0.485	0.485	0.000	0.000	0.000	0.000
22	A	221	ARG	1	0.944	0.985	2.064	-5.064	-6.129	6.509	-1.724	-3.720	0.004
23	A	222	ARG	1	0.859	0.919	2.257	-1.109	1.780	9.719	-3.830	-8.778	0.015
24	A	223	LEU	0	0.006	0.001	3.525	1.109	-0.971	0.134	3.006	-1.059	0.003
25	A	224	THR	0	0.005	0.007	6.129	-0.189	-0.189	0.000	0.000	0.000	0.000
26	A	225	ALA	0	-0.019	-0.019	2.434	-1.705	-0.705	0.976	-0.712	-1.264	0.002
27	A	226	ALA	0	0.041	0.024	4.436	-0.837	-0.625	-0.001	-0.026	-0.185	0.000
28	A	227	ALA	0	0.010	0.010	6.348	-0.228	-0.228	0.000	0.000	0.000	0.000
29	A	228	VAL	0	-0.019	-0.006	6.811	-0.097	-0.097	0.000	0.000	0.000	0.000
30	A	229	TYR	0	-0.017	-0.012	6.126	-0.136	-0.136	0.000	0.000	0.000	0.000
31	A	230	ALA	0	0.006	0.004	8.147	-0.011	-0.011	0.000	0.000	0.000	0.000
32	A	231	LEU	0	-0.025	-0.014	11.295	0.007	0.007	0.000	0.000	0.000	0.000
33	A	232	GLN	0	-0.014	-0.014	8.691	-0.123	-0.123	0.000	0.000	0.000	0.000
34	A	233	LEU	0	-0.012	-0.009	10.611	0.016	0.016	0.000	0.000	0.000	0.000
35	A	234	ALA	0	-0.008	0.006	13.675	0.026	0.026	0.000	0.000	0.000	0.000
36	A	235	GLY	0	0.007	0.007	16.011	0.016	0.016	0.000	0.000	0.000	0.000
37	A	236	THR	0	-0.048	-0.016	14.873	0.008	0.008	0.000	0.000	0.000	0.000
38	A	237	GLN	0	-0.047	-0.033	16.126	-0.002	-0.002	0.000	0.000	0.000	0.000
39	A	238	ALA	0	-0.013	-0.003	19.017	0.014	0.014	0.000	0.000	0.000	0.000
40	A	239	GLY	0	0.016	0.022	20.237	0.018	0.018	0.000	0.000	0.000	0.000
41	A	240	HIS	0	-0.057	-0.021	19.440	0.030	0.030	0.000	0.000	0.000	0.000
42	A	241	SER	0	0.027	-0.003	19.494	-0.010	-0.010	0.000	0.000	0.000	0.000
43	A	242	PHE	0	-0.038	-0.016	19.002	0.016	0.016	0.000	0.000	0.000	0.000
44	A	243	LEU	0	0.000	-0.001	15.825	-0.025	-0.025	0.000	0.000	0.000	0.000
45	A	244	PRO	0	0.045	0.030	19.605	0.020	0.020	0.000	0.000	0.000	0.000
46	A	245	ARG	1	0.905	0.950	17.958	-0.115	-0.115	0.000	0.000	0.000	0.000
47	A	246	SER	0	-0.006	-0.009	18.443	-0.016	-0.016	0.000	0.000	0.000	0.000
48	A	247	ARG	1	0.891	0.936	19.033	0.099	0.099	0.000	0.000	0.000	0.000
49	A	248	ALA	0	0.027	0.022	14.928	-0.035	-0.035	0.000	0.000	0.000	0.000
50	A	249	GLU	-1	-0.824	-0.929	14.196	-0.025	-0.025	0.000	0.000	0.000	0.000
51	A	250	LYS	1	0.928	0.951	14.703	0.125	0.125	0.000	0.000	0.000	0.000
52	A	251	GLY	0	0.027	0.016	13.737	-0.042	-0.042	0.000	0.000	0.000	0.000
53	A	252	VAL	0	0.037	0.030	9.253	-0.095	-0.095	0.000	0.000	0.000	0.000
54	A	253	VAL	0	-0.006	0.011	10.485	-0.094	-0.094	0.000	0.000	0.000	0.000
55	A	254	HIS	0	-0.039	-0.021	12.881	-0.089	-0.089	0.000	0.000	0.000	0.000
56	A	255	TYR	0	-0.033	-0.030	8.898	-0.042	-0.042	0.000	0.000	0.000	0.000
57	A	256	THR	0	-0.055	-0.023	6.360	-0.197	-0.197	0.000	0.000	0.000	0.000
58	A	257	ARG	1	0.845	0.920	8.522	0.481	0.481	0.000	0.000	0.000	0.000
59	A	258	VAL	0	0.018	0.041	9.019	0.004	0.004	0.000	0.000	0.000	0.000
60	A	259	THR	0	0.015	-0.004	11.745	0.043	0.043	0.000	0.000	0.000	0.000
61	A	260	PRO	0	0.061	0.008	14.572	0.017	0.017	0.000	0.000	0.000	0.000
62	A	261	GLY	0	0.037	0.026	17.138	0.029	0.029	0.000	0.000	0.000	0.000
63	A	262	GLN	0	0.046	0.022	11.624	0.013	0.013	0.000	0.000	0.000	0.000
64	A	263	ALA	0	-0.002	-0.003	12.599	0.073	0.073	0.000	0.000	0.000	0.000
65	A	264	ARG	1	0.902	0.959	13.656	0.009	0.009	0.000	0.000	0.000	0.000
66	A	265	LEU	0	0.069	0.036	13.132	0.024	0.024	0.000	0.000	0.000	0.000
67	A	266	ALA	0	-0.040	0.006	9.564	0.081	0.081	0.000	0.000	0.000	0.000
68	A	267	VAL	0	0.011	-0.010	10.590	0.079	0.079	0.000	0.000	0.000	0.000
69	A	268	GLU	-1	-0.955	-0.978	12.842	0.159	0.159	0.000	0.000	0.000	0.000
70	A	269	THR	0	0.022	-0.016	10.085	0.043	0.043	0.000	0.000	0.000	0.000
71	A	270	ALA	0	-0.044	-0.039	9.317	0.086	0.086	0.000	0.000	0.000	0.000
72	A	271	VAL	0	-0.048	-0.018	10.521	0.014	0.014	0.000	0.000	0.000	0.000
73	A	272	GLU	-1	-0.927	-0.948	14.037	0.377	0.377	0.000	0.000	0.000	0.000
74	A	273	LEU	0	-0.052	-0.022	9.215	0.067	0.067	0.000	0.000	0.000	0.000
75	A	274	GLY	0	-0.034	-0.005	12.499	0.059	0.059	0.000	0.000	0.000	0.000
76	A	275	ARG	1	0.854	0.934	3.562	-0.626	-0.401	0.001	-0.045	-0.181	0.000
77	A	276	LEU	0	-0.022	-0.026	10.631	-0.110	-0.110	0.000	0.000	0.000	0.000
78	A	277	SER	0	-0.031	-0.008	13.107	0.029	0.029	0.000	0.000	0.000	0.000
79	A	278	GLU	-1	-0.785	-0.893	16.901	0.132	0.132	0.000	0.000	0.000	0.000
80	A	279	ASP	-1	-0.880	-0.933	19.381	0.080	0.080	0.000	0.000	0.000	0.000
81	A	280	ASP	-1	-0.885	-0.953	22.931	0.067	0.067	0.000	0.000	0.000	0.000
82	A	281	SER	0	0.030	0.024	25.943	-0.003	-0.003	0.000	0.000	0.000	0.000
83	A	282	PRO	0	0.004	0.004	28.645	-0.007	-0.007	0.000	0.000	0.000	0.000
84	A	283	LEU	0	-0.070	-0.046	27.850	0.002	0.002	0.000	0.000	0.000	0.000
85	A	284	PHE	0	0.031	0.017	32.171	0.000	0.000	0.000	0.000	0.000	0.000
86	A	285	ALA	0	0.019	-0.004	34.136	-0.001	-0.001	0.000	0.000	0.000	0.000
87	A	286	ALA	0	-0.057	-0.033	32.683	-0.001	-0.001	0.000	0.000	0.000	0.000
88	A	287	GLU	-1	-0.831	-0.896	28.729	-0.006	-0.006	0.000	0.000	0.000	0.000
89	A	288	ALA	0	0.009	-0.026	26.522	-0.001	-0.001	0.000	0.000	0.000	0.000
90	A	289	ALA	0	-0.036	-0.026	28.421	0.000	0.000	0.000	0.000	0.000	0.000
91	A	290	ALA	0	0.005	0.015	31.567	0.000	0.000	0.000	0.000	0.000	0.000
92	A	291	THR	0	-0.073	0.000	27.828	-0.006	-0.006	0.000	0.000	0.000	0.000
93	A	292	GLY	0	-0.034	-0.003	29.363	-0.005	-0.005	0.000	0.000	0.000	0.000
94	A	293	GLU	-1	-0.828	-0.906	23.197	-0.018	-0.018	0.000	0.000	0.000	0.000
95	A	294	GLY	0	0.034	0.020	22.989	0.001	0.001	0.000	0.000	0.000	0.000
96	A	295	ARG	1	0.776	0.880	21.669	-0.056	-0.056	0.000	0.000	0.000	0.000
97	A	296	ILE	0	0.035	0.007	14.381	0.020	0.020	0.000	0.000	0.000	0.000
98	A	297	TYR	0	-0.006	-0.018	17.157	-0.032	-0.032	0.000	0.000	0.000	0.000
99	A	298	LEU	0	0.064	0.029	11.915	0.034	0.034	0.000	0.000	0.000	0.000
100	A	299	PRO	0	0.063	0.047	13.339	-0.022	-0.022	0.000	0.000	0.000	0.000
101	A	300	HIS	0	-0.022	-0.037	14.655	0.024	0.024	0.000	0.000	0.000	0.000
102	A	301	VAL	0	0.010	0.005	17.235	-0.013	-0.013	0.000	0.000	0.000	0.000
103	A	302	LEU	0	0.024	0.025	19.125	-0.009	-0.009	0.000	0.000	0.000	0.000
104	A	303	ARG	1	0.924	0.958	17.240	-0.236	-0.236	0.000	0.000	0.000	0.000
105	A	304	ALA	0	0.021	0.016	21.972	-0.005	-0.005	0.000	0.000	0.000	0.000
106	A	305	GLU	-1	-0.693	-0.831	23.519	0.027	0.027	0.000	0.000	0.000	0.000
107	A	306	LYS	1	0.940	0.964	24.484	-0.121	-0.121	0.000	0.000	0.000	0.000
108	A	307	LYS	1	0.925	0.960	24.226	-0.134	-0.134	0.000	0.000	0.000	0.000
109	A	308	LEU	0	0.024	0.029	27.879	-0.003	-0.003	0.000	0.000	0.000	0.000
110	A	309	ALA	0	0.043	0.018	29.564	-0.004	-0.004	0.000	0.000	0.000	0.000
111	A	310	SER	0	-0.055	-0.016	30.996	-0.004	-0.004	0.000	0.000	0.000	0.000
112	A	311	LEU	0	0.045	-0.004	31.557	-0.001	-0.001	0.000	0.000	0.000	0.000
113	A	312	ILE	0	0.006	0.001	32.753	-0.004	-0.004	0.000	0.000	0.000	0.000
114	A	313	ARG	1	0.980	1.005	35.535	-0.054	-0.054	0.000	0.000	0.000	0.000
115	A	314	THR	0	-0.064	-0.025	36.318	-0.002	-0.002	0.000	0.000	0.000	0.000
116	A	315	LEU	0	0.015	0.037	36.768	-0.002	-0.002	0.000	0.000	0.000	0.000
117	A	316	LEU	0	-0.033	-0.011	39.119	-0.003	-0.003	0.000	0.000	0.000	0.000
118	A	317	ALA	0	-0.042	-0.012	41.465	-0.002	-0.002	0.000	0.000	0.000	0.000
119	A	318	THR	0	-0.059	-0.057	42.313	0.001	0.001	0.000	0.000	0.000	0.000
120	A	319	PRO	0	0.029	0.014	44.812	-0.002	-0.002	0.000	0.000	0.000	0.000
121	A	320	PRO	0	-0.071	-0.048	47.071	0.002	0.002	0.000	0.000	0.000	0.000
122	A	321	ALA	0	-0.048	-0.014	47.942	-0.001	-0.001	0.000	0.000	0.000	0.000
123	A	322	ASP	-1	-0.817	-0.906	48.102	0.038	0.038	0.000	0.000	0.000	0.000
124	A	323	GLY	0	-0.041	0.010	49.133	0.003	0.003	0.000	0.000	0.000	0.000
125	A	324	ALA	0	-0.095	-0.082	51.068	-0.001	-0.001	0.000	0.000	0.000	0.000
126	A	325	GLY	0	-0.014	-0.014	51.119	0.001	0.001	0.000	0.000	0.000	0.000
127	A	326	ASN	0	-0.005	0.015	52.465	0.000	0.000	0.000	0.000	0.000	0.000
128	A	327	ASP	-1	-0.875	-0.946	53.460	0.022	0.022	0.000	0.000	0.000	0.000
129	A	328	ASP	-1	-0.953	-0.973	54.790	0.022	0.022	0.000	0.000	0.000	0.000
130	A	329	TRP	0	-0.005	-0.005	50.365	0.000	0.000	0.000	0.000	0.000	0.000
131	A	330	ALA	0	-0.006	-0.004	55.441	0.000	0.000	0.000	0.000	0.000	0.000
132	A	331	VAL	0	0.031	0.010	56.263	-0.001	-0.001	0.000	0.000	0.000	0.000
133	A	332	PRO	0	0.015	0.019	58.819	-0.001	-0.001	0.000	0.000	0.000	0.000
134	A	333	LYS	1	1.008	0.976	60.961	-0.003	-0.003	0.000	0.000	0.000	0.000
135	A	334	LYS	1	0.924	0.952	62.262	-0.007	-0.007	0.000	0.000	0.000	0.000
136	A	335	ALA	0	0.064	0.037	57.480	-0.001	-0.001	0.000	0.000	0.000	0.000
137	A	336	ARG	1	0.870	0.947	57.590	-0.006	-0.006	0.000	0.000	0.000	0.000
138	A	337	LYS	1	0.934	0.963	59.034	0.000	0.000	0.000	0.000	0.000	0.000
139	A	338	GLY	0	-0.060	-0.030	59.429	0.000	0.000	0.000	0.000	0.000	0.000
140	A	339	LEU	0	-0.010	0.008	54.669	-0.001	-0.001	0.000	0.000	0.000	0.000
141	A	340	SER	0	0.006	-0.002	54.540	0.001	0.001	0.000	0.000	0.000	0.000
142	A	341	GLU	-1	-0.856	-0.947	56.407	-0.001	-0.001	0.000	0.000	0.000	0.000
143	A	342	GLU	-1	-0.844	-0.934	51.494	-0.008	-0.008	0.000	0.000	0.000	0.000
144	A	343	GLN	0	-0.004	0.015	51.497	0.002	0.002	0.000	0.000	0.000	0.000
145	A	344	ALA	0	0.013	0.006	52.390	0.001	0.001	0.000	0.000	0.000	0.000
146	A	345	SER	0	-0.019	-0.010	51.973	0.002	0.002	0.000	0.000	0.000	0.000
147	A	346	VAL	0	0.033	0.003	47.858	0.001	0.001	0.000	0.000	0.000	0.000
148	A	347	LEU	0	-0.009	-0.015	50.244	0.002	0.002	0.000	0.000	0.000	0.000
149	A	348	ASP	-1	-0.839	-0.919	52.788	0.008	0.008	0.000	0.000	0.000	0.000
150	A	349	GLN	0	-0.037	-0.019	47.993	0.002	0.002	0.000	0.000	0.000	0.000
151	A	350	LEU	0	0.048	0.033	46.252	0.002	0.002	0.000	0.000	0.000	0.000
152	A	351	ALA	0	-0.031	0.012	49.611	0.002	0.002	0.000	0.000	0.000	0.000
153	A	352	GLY	0	0.067	0.043	50.830	0.000	0.000	0.000	0.000	0.000	0.000
154	A	353	HIS	1	0.827	0.878	46.096	-0.017	-0.017	0.000	0.000	0.000	0.000
155	A	354	ARG	1	0.894	0.963	40.645	-0.040	-0.040	0.000	0.000	0.000	0.000
156	A	355	LEU	0	0.006	0.011	37.603	0.000	0.000	0.000	0.000	0.000	0.000
157	A	356	VAL	0	-0.010	0.001	42.193	-0.001	-0.001	0.000	0.000	0.000	0.000
158	A	357	VAL	0	-0.023	-0.012	39.547	-0.001	-0.001	0.000	0.000	0.000	0.000
159	A	358	LEU	0	0.009	0.014	42.207	-0.001	-0.001	0.000	0.000	0.000	0.000
160	A	359	THR	0	-0.002	-0.010	40.487	-0.002	-0.002	0.000	0.000	0.000	0.000
161	A	360	GLY	0	0.048	0.023	42.571	0.001	0.001	0.000	0.000	0.000	0.000
162	A	361	GLY	0	0.054	0.038	43.110	-0.001	-0.001	0.000	0.000	0.000	0.000
163	A	362	PRO	0	0.023	0.027	43.322	0.003	0.003	0.000	0.000	0.000	0.000
164	A	363	GLY	0	-0.011	-0.021	45.728	0.001	0.001	0.000	0.000	0.000	0.000
165	A	364	THR	0	-0.007	-0.020	46.867	0.002	0.002	0.000	0.000	0.000	0.000
166	A	365	GLY	0	0.026	0.001	49.544	-0.001	-0.001	0.000	0.000	0.000	0.000
167	A	366	LYS	1	0.973	1.000	41.901	0.020	0.020	0.000	0.000	0.000	0.000
168	A	367	SER	0	0.039	0.029	47.578	0.002	0.002	0.000	0.000	0.000	0.000
169	A	368	THR	0	0.005	-0.003	48.644	0.002	0.002	0.000	0.000	0.000	0.000
170	A	369	THR	0	-0.010	-0.021	49.012	0.001	0.001	0.000	0.000	0.000	0.000
171	A	370	THR	0	0.009	-0.001	45.752	0.002	0.002	0.000	0.000	0.000	0.000
172	A	371	LYS	1	0.853	0.938	48.313	0.001	0.001	0.000	0.000	0.000	0.000
173	A	372	ALA	0	-0.011	0.008	51.256	0.001	0.001	0.000	0.000	0.000	0.000
174	A	373	VAL	0	-0.012	-0.003	47.823	0.001	0.001	0.000	0.000	0.000	0.000
175	A	374	ALA	0	0.018	0.004	48.811	0.002	0.002	0.000	0.000	0.000	0.000
176	A	375	ASP	-1	-0.812	-0.902	50.509	0.005	0.005	0.000	0.000	0.000	0.000
177	A	376	LEU	0	-0.052	-0.022	53.702	0.001	0.001	0.000	0.000	0.000	0.000
178	A	377	ALA	0	0.022	0.011	50.573	0.001	0.001	0.000	0.000	0.000	0.000
179	A	378	GLU	-1	-0.794	-0.894	50.693	0.014	0.014	0.000	0.000	0.000	0.000
180	A	379	SER	0	-0.172	-0.085	53.709	0.000	0.000	0.000	0.000	0.000	0.000
181	A	380	LEU	0	-0.073	-0.036	54.733	0.000	0.000	0.000	0.000	0.000	0.000
182	A	381	GLY	0	-0.003	0.012	55.332	0.001	0.001	0.000	0.000	0.000	0.000
183	A	382	LEU	0	-0.050	-0.016	49.965	0.001	0.001	0.000	0.000	0.000	0.000
184	A	383	GLU	-1	-0.908	-0.955	46.139	0.026	0.026	0.000	0.000	0.000	0.000
185	A	384	VAL	0	-0.037	-0.029	46.515	0.001	0.001	0.000	0.000	0.000	0.000
186	A	385	GLY	0	0.034	0.022	42.833	0.000	0.000	0.000	0.000	0.000	0.000
187	A	386	LEU	0	-0.037	-0.017	42.721	-0.001	-0.001	0.000	0.000	0.000	0.000
188	A	387	CYS	0	0.000	0.028	36.904	0.000	0.000	0.000	0.000	0.000	0.000
189	A	388	ALA	0	0.042	0.031	37.064	-0.002	-0.002	0.000	0.000	0.000	0.000
190	A	389	PRO	0	0.041	0.024	31.700	0.003	0.003	0.000	0.000	0.000	0.000
191	A	390	THR	0	0.028	0.027	32.427	0.000	0.000	0.000	0.000	0.000	0.000
192	A	391	GLY	0	0.060	0.013	34.426	0.004	0.004	0.000	0.000	0.000	0.000
193	A	392	LYS	1	0.954	0.969	36.895	0.035	0.035	0.000	0.000	0.000	0.000
194	A	393	ALA	0	0.029	0.023	37.313	0.001	0.001	0.000	0.000	0.000	0.000
195	A	394	ALA	0	-0.008	0.003	38.244	0.002	0.002	0.000	0.000	0.000	0.000
196	A	395	ARG	1	0.971	0.983	40.043	0.011	0.011	0.000	0.000	0.000	0.000
197	A	396	ARG	1	0.925	0.972	39.910	0.024	0.024	0.000	0.000	0.000	0.000
198	A	397	LEU	0	0.026	0.013	41.245	0.001	0.001	0.000	0.000	0.000	0.000
199	A	398	GLY	0	0.032	0.048	44.378	0.002	0.002	0.000	0.000	0.000	0.000
200	A	399	GLU	-1	-0.922	-0.967	46.299	-0.013	-0.013	0.000	0.000	0.000	0.000
201	A	400	VAL	0	-0.091	-0.044	46.910	0.000	0.000	0.000	0.000	0.000	0.000
202	A	401	THR	0	-0.067	-0.081	47.306	0.001	0.001	0.000	0.000	0.000	0.000
203	A	402	GLY	0	-0.023	0.000	49.918	0.001	0.001	0.000	0.000	0.000	0.000
204	A	403	ARG	1	0.773	0.885	48.217	-0.006	-0.006	0.000	0.000	0.000	0.000
205	A	404	THR	0	0.009	0.003	44.352	-0.002	-0.002	0.000	0.000	0.000	0.000
206	A	405	ALA	0	0.002	0.017	41.886	0.002	0.002	0.000	0.000	0.000	0.000
207	A	406	SER	0	-0.033	-0.019	38.105	0.000	0.000	0.000	0.000	0.000	0.000
208	A	407	THR	0	-0.024	-0.014	33.639	0.000	0.000	0.000	0.000	0.000	0.000
209	A	408	VAL	0	0.082	-0.005	32.059	0.004	0.004	0.000	0.000	0.000	0.000
210	A	409	HIS	0	-0.049	-0.016	26.621	-0.001	-0.001	0.000	0.000	0.000	0.000
211	A	410	ARG	1	0.945	0.962	31.901	0.001	0.001	0.000	0.000	0.000	0.000
212	A	411	LEU	0	0.028	0.026	34.931	0.004	0.004	0.000	0.000	0.000	0.000
213	A	412	LEU	0	0.016	0.009	31.181	0.003	0.003	0.000	0.000	0.000	0.000
214	A	413	GLY	0	0.020	0.015	33.127	0.007	0.007	0.000	0.000	0.000	0.000
215	A	414	TYR	0	-0.008	0.033	23.910	0.003	0.003	0.000	0.000	0.000	0.000
216	A	415	GLY	0	0.057	0.026	28.487	-0.006	-0.006	0.000	0.000	0.000	0.000
217	A	416	PRO	0	0.005	-0.002	25.117	0.002	0.002	0.000	0.000	0.000	0.000
218	A	417	GLN	0	-0.048	-0.014	24.301	0.013	0.013	0.000	0.000	0.000	0.000
219	A	418	GLY	0	0.001	0.009	25.677	0.010	0.010	0.000	0.000	0.000	0.000
220	A	419	PHE	0	-0.059	-0.048	26.281	-0.010	-0.010	0.000	0.000	0.000	0.000
221	A	420	ARG	1	0.842	0.920	29.439	-0.050	-0.050	0.000	0.000	0.000	0.000
222	A	421	HIS	0	-0.039	-0.007	32.473	0.000	0.000	0.000	0.000	0.000	0.000
223	A	422	ASN	0	-0.029	-0.025	30.621	0.001	0.001	0.000	0.000	0.000	0.000
224	A	423	HIS	0	0.030	0.006	30.740	-0.005	-0.005	0.000	0.000	0.000	0.000
225	A	424	LEU	0	-0.067	-0.032	31.894	0.000	0.000	0.000	0.000	0.000	0.000
226	A	425	GLU	-1	-0.826	-0.907	35.155	0.065	0.065	0.000	0.000	0.000	0.000
227	A	426	PRO	0	0.006	0.006	36.600	-0.002	-0.002	0.000	0.000	0.000	0.000
228	A	427	ALA	0	0.017	0.001	37.303	-0.001	-0.001	0.000	0.000	0.000	0.000
229	A	428	PRO	0	-0.042	-0.005	38.883	-0.001	-0.001	0.000	0.000	0.000	0.000
230	A	429	TYR	0	0.043	-0.005	40.028	-0.003	-0.003	0.000	0.000	0.000	0.000
231	A	430	ASP	-1	-0.780	-0.869	43.669	0.031	0.031	0.000	0.000	0.000	0.000
232	A	431	LEU	0	-0.065	-0.035	44.937	-0.001	-0.001	0.000	0.000	0.000	0.000
233	A	432	LEU	0	0.000	0.020	38.219	-0.001	-0.001	0.000	0.000	0.000	0.000
234	A	433	ILE	0	-0.009	-0.014	42.177	-0.001	-0.001	0.000	0.000	0.000	0.000
235	A	434	VAL	0	-0.017	-0.029	35.864	0.000	0.000	0.000	0.000	0.000	0.000
236	A	435	ASP	-1	-0.848	-0.934	39.144	-0.013	-0.013	0.000	0.000	0.000	0.000
237	A	436	GLU	-1	-0.914	-0.984	36.172	-0.027	-0.027	0.000	0.000	0.000	0.000
238	A	437	VAL	0	0.017	-0.015	34.062	-0.003	-0.003	0.000	0.000	0.000	0.000
239	A	438	SER	0	-0.038	-0.011	33.162	0.002	0.002	0.000	0.000	0.000	0.000
240	A	439	MET	0	-0.026	-0.005	30.645	-0.003	-0.003	0.000	0.000	0.000	0.000
241	A	440	MET	0	-0.043	0.004	29.066	-0.003	-0.003	0.000	0.000	0.000	0.000
242	A	441	GLY	0	0.069	0.033	25.838	-0.002	-0.002	0.000	0.000	0.000	0.000
243	A	442	ASP	-1	-0.857	-0.965	24.789	0.017	0.017	0.000	0.000	0.000	0.000
244	A	443	ALA	0	-0.024	-0.004	22.914	0.009	0.009	0.000	0.000	0.000	0.000
245	A	444	LEU	0	0.053	0.016	25.055	0.009	0.009	0.000	0.000	0.000	0.000
246	A	445	MET	0	0.041	0.017	27.964	0.005	0.005	0.000	0.000	0.000	0.000
247	A	446	LEU	0	-0.044	-0.010	25.779	0.006	0.006	0.000	0.000	0.000	0.000
248	A	447	SER	0	-0.035	-0.027	27.264	0.007	0.007	0.000	0.000	0.000	0.000
249	A	448	LEU	0	0.024	0.014	29.621	0.002	0.002	0.000	0.000	0.000	0.000
250	A	449	LEU	0	-0.017	-0.026	32.973	0.002	0.002	0.000	0.000	0.000	0.000
251	A	450	ALA	0	-0.055	-0.027	31.250	0.002	0.002	0.000	0.000	0.000	0.000
252	A	451	ALA	0	0.003	0.005	33.299	0.005	0.005	0.000	0.000	0.000	0.000
253	A	452	VAL	0	-0.031	-0.004	35.429	-0.002	-0.002	0.000	0.000	0.000	0.000
254	A	453	PRO	0	0.035	0.034	38.689	0.004	0.004	0.000	0.000	0.000	0.000
255	A	454	PRO	0	-0.005	-0.019	40.393	-0.002	-0.002	0.000	0.000	0.000	0.000
256	A	455	GLY	0	0.026	0.024	42.265	-0.001	-0.001	0.000	0.000	0.000	0.000
257	A	456	ALA	0	0.050	0.042	42.845	-0.003	-0.003	0.000	0.000	0.000	0.000
258	A	457	ARG	1	0.849	0.909	43.525	-0.021	-0.021	0.000	0.000	0.000	0.000
259	A	458	VAL	0	0.005	-0.008	38.588	0.000	0.000	0.000	0.000	0.000	0.000
260	A	459	LEU	0	-0.038	-0.010	42.015	-0.001	-0.001	0.000	0.000	0.000	0.000
261	A	460	LEU	0	-0.012	-0.003	36.394	-0.001	-0.001	0.000	0.000	0.000	0.000
262	A	461	VAL	0	0.023	0.006	39.874	-0.001	-0.001	0.000	0.000	0.000	0.000
263	A	462	GLY	0	-0.002	-0.013	38.332	-0.001	-0.001	0.000	0.000	0.000	0.000
264	A	463	ASP	-1	-0.812	-0.915	38.219	-0.030	-0.030	0.000	0.000	0.000	0.000
265	A	464	THR	0	0.034	-0.010	36.521	-0.001	-0.001	0.000	0.000	0.000	0.000
266	A	465	ASP	-1	-0.914	-0.946	36.102	-0.037	-0.037	0.000	0.000	0.000	0.000
267	A	466	GLN	0	-0.059	0.006	35.091	-0.010	-0.010	0.000	0.000	0.000	0.000
268	A	467	LEU	0	-0.040	-0.023	29.889	-0.002	-0.002	0.000	0.000	0.000	0.000
269	A	468	PRO	0	-0.032	-0.001	27.791	0.006	0.006	0.000	0.000	0.000	0.000
270	A	469	PRO	0	0.006	0.016	26.282	-0.006	-0.006	0.000	0.000	0.000	0.000
271	A	470	VAL	0	-0.006	0.006	22.471	-0.009	-0.009	0.000	0.000	0.000	0.000
272	A	471	ASP	-1	-0.894	-0.935	21.537	-0.068	-0.068	0.000	0.000	0.000	0.000
273	A	472	ALA	0	0.000	-0.009	20.382	0.003	0.003	0.000	0.000	0.000	0.000
274	A	473	GLY	0	0.029	0.020	22.437	0.013	0.013	0.000	0.000	0.000	0.000
275	A	474	LEU	0	-0.028	-0.024	25.850	-0.011	-0.011	0.000	0.000	0.000	0.000
276	A	475	PRO	0	0.068	0.036	28.417	0.003	0.003	0.000	0.000	0.000	0.000
277	A	476	LEU	0	0.023	0.038	31.363	0.002	0.002	0.000	0.000	0.000	0.000
278	A	477	LEU	0	0.021	-0.004	32.294	0.001	0.001	0.000	0.000	0.000	0.000
279	A	478	ALA	0	-0.001	0.029	32.349	0.001	0.001	0.000	0.000	0.000	0.000
280	A	479	LEU	0	0.033	-0.002	34.415	0.002	0.002	0.000	0.000	0.000	0.000
281	A	480	ALA	0	-0.017	-0.031	36.817	0.001	0.001	0.000	0.000	0.000	0.000
282	A	481	GLN	0	-0.091	-0.066	35.562	-0.001	-0.001	0.000	0.000	0.000	0.000
283	A	482	ALA	0	-0.052	-0.012	37.804	0.001	0.001	0.000	0.000	0.000	0.000
284	A	483	ALA	0	-0.010	-0.006	39.703	0.002	0.002	0.000	0.000	0.000	0.000
285	A	484	PRO	0	0.006	0.004	41.314	-0.003	-0.003	0.000	0.000	0.000	0.000
286	A	485	THR	0	-0.046	-0.001	41.225	-0.001	-0.001	0.000	0.000	0.000	0.000
287	A	486	ILE	0	-0.003	0.008	44.373	-0.001	-0.001	0.000	0.000	0.000	0.000
288	A	487	LYS	1	0.973	0.985	43.883	0.012	0.012	0.000	0.000	0.000	0.000
289	A	488	LEU	0	-0.046	-0.026	46.377	0.000	0.000	0.000	0.000	0.000	0.000
290	A	489	THR	0	0.008	0.003	47.507	-0.003	-0.003	0.000	0.000	0.000	0.000
291	A	490	GLN	0	-0.027	0.002	50.003	-0.001	-0.001	0.000	0.000	0.000	0.000
292	A	491	VAL	0	-0.003	0.003	50.093	0.000	0.000	0.000	0.000	0.000	0.000
293	A	492	TYR	0	0.029	0.010	52.523	0.001	0.001	0.000	0.000	0.000	0.000
294	A	493	ARG	1	0.995	0.990	54.848	0.012	0.012	0.000	0.000	0.000	0.000
295	A	494	GLN	0	-0.029	-0.032	55.716	0.000	0.000	0.000	0.000	0.000	0.000
296	A	495	ALA	0	0.037	0.030	51.411	-0.001	-0.001	0.000	0.000	0.000	0.000
297	A	496	ALA	0	0.032	0.015	52.542	-0.002	-0.002	0.000	0.000	0.000	0.000
298	A	497	LYS	1	0.931	0.976	54.470	0.020	0.020	0.000	0.000	0.000	0.000
299	A	498	ASN	0	-0.033	-0.014	50.178	-0.002	-0.002	0.000	0.000	0.000	0.000
300	A	499	PRO	0	0.058	0.023	50.943	0.000	0.000	0.000	0.000	0.000	0.000
301	A	500	ILE	0	0.041	0.042	45.431	-0.001	-0.001	0.000	0.000	0.000	0.000
302	A	501	ILE	0	-0.034	-0.015	46.588	-0.001	-0.001	0.000	0.000	0.000	0.000
303	A	502	GLN	0	-0.038	-0.029	47.654	-0.001	-0.001	0.000	0.000	0.000	0.000
304	A	503	ALA	0	0.005	0.013	45.716	-0.001	-0.001	0.000	0.000	0.000	0.000
305	A	504	ALA	0	-0.018	-0.013	43.280	-0.002	-0.002	0.000	0.000	0.000	0.000
306	A	505	HIS	0	0.023	-0.005	43.498	-0.002	-0.002	0.000	0.000	0.000	0.000
307	A	506	GLY	0	0.064	0.043	45.776	0.000	0.000	0.000	0.000	0.000	0.000
308	A	507	LEU	0	-0.019	0.004	39.905	-0.002	-0.002	0.000	0.000	0.000	0.000
309	A	508	LEU	0	-0.050	-0.019	40.669	-0.003	-0.003	0.000	0.000	0.000	0.000
310	A	509	HIS	0	-0.098	-0.043	42.483	0.003	0.003	0.000	0.000	0.000	0.000
311	A	510	GLY	0	-0.025	-0.009	41.405	0.000	0.000	0.000	0.000	0.000	0.000
312	A	511	GLU	-1	-0.978	-0.980	42.333	-0.041	-0.041	0.000	0.000	0.000	0.000
313	A	512	ALA	0	-0.036	-0.032	42.891	0.000	0.000	0.000	0.000	0.000	0.000
314	A	513	PRO	0	-0.002	-0.010	42.959	0.003	0.003	0.000	0.000	0.000	0.000
315	A	514	ALA	0	0.008	0.022	46.176	-0.001	-0.001	0.000	0.000	0.000	0.000
316	A	515	TRP	0	-0.016	-0.004	43.211	0.003	0.003	0.000	0.000	0.000	0.000
317	A	516	GLY	0	0.039	0.009	49.776	0.001	0.001	0.000	0.000	0.000	0.000
318	A	517	ASP	-1	-0.790	-0.872	52.151	-0.031	-0.031	0.000	0.000	0.000	0.000
319	A	518	LYS	1	0.971	0.972	52.375	0.029	0.029	0.000	0.000	0.000	0.000
320	A	519	ARG	1	0.801	0.886	51.526	0.030	0.030	0.000	0.000	0.000	0.000
321	A	520	LEU	0	0.045	0.032	46.231	-0.001	-0.001	0.000	0.000	0.000	0.000
322	A	521	ASN	0	-0.097	-0.057	48.236	-0.001	-0.001	0.000	0.000	0.000	0.000
323	A	522	LEU	0	0.085	0.054	42.855	-0.001	-0.001	0.000	0.000	0.000	0.000
324	A	523	THR	0	-0.057	-0.025	45.403	0.002	0.002	0.000	0.000	0.000	0.000
325	A	524	GLU	-1	-0.805	-0.914	43.968	-0.073	-0.073	0.000	0.000	0.000	0.000
326	A	525	ILE	0	-0.131	-0.065	39.953	0.002	0.002	0.000	0.000	0.000	0.000
327	A	526	GLU	-1	-0.866	-0.932	40.294	-0.092	-0.092	0.000	0.000	0.000	0.000
328	A	527	PRO	0	-0.003	-0.017	35.053	0.001	0.001	0.000	0.000	0.000	0.000
329	A	528	ASP	-1	-0.897	-0.952	34.430	-0.126	-0.126	0.000	0.000	0.000	0.000
330	A	529	GLY	0	-0.003	-0.008	36.232	-0.002	-0.002	0.000	0.000	0.000	0.000
331	A	530	GLY	0	-0.020	-0.006	38.584	0.005	0.005	0.000	0.000	0.000	0.000
332	A	531	ALA	0	0.019	-0.001	36.871	0.004	0.004	0.000	0.000	0.000	0.000
333	A	532	ARG	1	0.995	1.000	38.994	0.077	0.077	0.000	0.000	0.000	0.000
334	A	533	ARG	1	0.949	0.974	42.162	0.067	0.067	0.000	0.000	0.000	0.000
335	A	534	VAL	0	0.064	0.032	39.552	0.004	0.004	0.000	0.000	0.000	0.000
336	A	535	ALA	0	0.043	0.018	41.833	0.003	0.003	0.000	0.000	0.000	0.000
337	A	536	LEU	0	-0.060	-0.037	43.298	0.004	0.004	0.000	0.000	0.000	0.000
338	A	537	MET	0	0.023	0.010	44.944	0.002	0.002	0.000	0.000	0.000	0.000
339	A	538	VAL	0	0.009	0.014	42.662	0.003	0.003	0.000	0.000	0.000	0.000
340	A	539	ARG	1	0.952	0.976	46.059	0.052	0.052	0.000	0.000	0.000	0.000
341	A	540	GLU	-1	-0.998	-0.994	48.859	-0.045	-0.045	0.000	0.000	0.000	0.000
342	A	541	LEU	0	-0.067	-0.025	46.879	0.003	0.003	0.000	0.000	0.000	0.000
343	A	542	GLY	0	-0.005	0.001	50.470	0.002	0.002	0.000	0.000	0.000	0.000
344	A	543	GLY	0	-0.022	-0.011	47.398	0.001	0.001	0.000	0.000	0.000	0.000
345	A	544	PRO	0	0.012	-0.021	43.312	0.001	0.001	0.000	0.000	0.000	0.000
346	A	545	GLY	0	0.005	0.014	44.735	0.000	0.000	0.000	0.000	0.000	0.000
347	A	546	ALA	0	-0.028	0.001	47.204	0.002	0.002	0.000	0.000	0.000	0.000
348	A	547	VAL	0	-0.064	-0.029	43.678	0.000	0.000	0.000	0.000	0.000	0.000
349	A	548	GLN	0	-0.007	0.023	37.995	0.003	0.003	0.000	0.000	0.000	0.000
350	A	549	VAL	0	0.042	0.015	37.386	-0.001	-0.001	0.000	0.000	0.000	0.000
351	A	550	LEU	0	-0.014	-0.016	35.830	-0.001	-0.001	0.000	0.000	0.000	0.000
352	A	551	THR	0	-0.009	-0.019	31.975	-0.002	-0.002	0.000	0.000	0.000	0.000
353	A	552	PRO	0	0.044	0.032	30.514	0.000	0.000	0.000	0.000	0.000	0.000
354	A	553	MET	0	-0.061	0.029	26.726	-0.011	-0.011	0.000	0.000	0.000	0.000
355	A	554	ARG	1	0.972	0.983	21.824	0.185	0.185	0.000	0.000	0.000	0.000
356	A	555	LYS	1	0.886	0.942	22.949	0.200	0.200	0.000	0.000	0.000	0.000
357	A	556	GLY	0	0.052	0.030	26.633	0.003	0.003	0.000	0.000	0.000	0.000
358	A	557	PRO	0	0.063	0.020	28.714	0.007	0.007	0.000	0.000	0.000	0.000
359	A	558	LEU	0	-0.012	0.002	32.381	0.001	0.001	0.000	0.000	0.000	0.000
360	A	559	GLY	0	0.011	0.045	30.110	0.003	0.003	0.000	0.000	0.000	0.000
361	A	560	MET	0	-0.064	-0.046	28.360	0.006	0.006	0.000	0.000	0.000	0.000
362	A	561	ASP	-1	-0.815	-0.916	27.151	-0.147	-0.147	0.000	0.000	0.000	0.000
363	A	562	HIS	0	-0.009	0.012	30.746	0.005	0.005	0.000	0.000	0.000	0.000
364	A	563	LEU	0	-0.001	-0.014	33.258	0.007	0.007	0.000	0.000	0.000	0.000
365	A	564	ASN	0	0.076	0.023	32.204	0.012	0.012	0.000	0.000	0.000	0.000
366	A	565	TYR	0	0.019	0.025	34.613	0.005	0.005	0.000	0.000	0.000	0.000
367	A	566	HIS	0	-0.019	-0.016	36.233	0.007	0.007	0.000	0.000	0.000	0.000
368	A	567	LEU	0	-0.030	-0.005	37.896	0.005	0.005	0.000	0.000	0.000	0.000
369	A	568	GLN	0	-0.075	-0.054	36.898	-0.001	-0.001	0.000	0.000	0.000	0.000
370	A	569	ALA	0	-0.037	-0.015	40.104	0.004	0.004	0.000	0.000	0.000	0.000
371	A	570	LEU	0	-0.089	-0.039	41.896	0.003	0.003	0.000	0.000	0.000	0.000
372	A	571	PHE	0	-0.032	-0.029	43.156	0.004	0.004	0.000	0.000	0.000	0.000
373	A	572	ASN	0	-0.021	0.000	42.133	0.006	0.006	0.000	0.000	0.000	0.000
374	A	573	PRO	0	0.020	0.018	42.989	-0.003	-0.003	0.000	0.000	0.000	0.000
375	A	574	GLY	0	-0.035	-0.026	43.718	0.004	0.004	0.000	0.000	0.000	0.000
376	A	575	GLU	-1	-0.985	-0.990	41.543	-0.064	-0.064	0.000	0.000	0.000	0.000
377	A	576	GLY	0	-0.002	-0.001	39.764	0.003	0.003	0.000	0.000	0.000	0.000
378	A	577	GLY	0	0.013	0.002	38.292	0.005	0.005	0.000	0.000	0.000	0.000
379	A	578	VAL	0	-0.015	0.009	33.024	-0.003	-0.003	0.000	0.000	0.000	0.000
380	A	579	ARG	1	0.932	0.960	28.608	0.116	0.116	0.000	0.000	0.000	0.000
381	A	580	ILE	0	-0.001	0.002	29.250	0.004	0.004	0.000	0.000	0.000	0.000
382	A	581	ALA	0	-0.066	-0.016	25.457	-0.009	-0.009	0.000	0.000	0.000	0.000
383	A	582	GLU	-1	-0.919	-0.971	25.342	-0.199	-0.199	0.000	0.000	0.000	0.000
384	A	583	GLY	0	-0.080	-0.030	28.418	0.010	0.010	0.000	0.000	0.000	0.000
385	A	584	GLU	-1	-0.883	-0.956	31.739	-0.079	-0.079	0.000	0.000	0.000	0.000
386	A	585	ALA	0	0.008	0.024	34.485	0.001	0.001	0.000	0.000	0.000	0.000
387	A	586	ARG	1	0.901	0.941	36.217	0.067	0.067	0.000	0.000	0.000	0.000
388	A	587	PRO	0	-0.017	-0.018	39.973	0.001	0.001	0.000	0.000	0.000	0.000
389	A	588	GLY	0	0.028	0.023	42.527	-0.001	-0.001	0.000	0.000	0.000	0.000
390	A	589	ASP	-1	-0.739	-0.826	38.206	-0.063	-0.063	0.000	0.000	0.000	0.000
391	A	590	THR	0	-0.025	-0.011	37.400	0.004	0.004	0.000	0.000	0.000	0.000
392	A	591	VAL	0	0.026	0.007	32.642	-0.006	-0.006	0.000	0.000	0.000	0.000
393	A	592	VAL	0	-0.064	-0.025	30.369	0.004	0.004	0.000	0.000	0.000	0.000
394	A	593	GLN	0	0.062	0.048	26.922	-0.010	-0.010	0.000	0.000	0.000	0.000
395	A	594	THR	0	-0.063	-0.037	24.974	0.004	0.004	0.000	0.000	0.000	0.000
396	A	595	LYS	1	0.925	0.958	18.915	0.090	0.090	0.000	0.000	0.000	0.000
397	A	596	ASN	0	0.035	0.008	24.385	-0.007	-0.007	0.000	0.000	0.000	0.000
398	A	597	ASP	-1	-0.821	-0.879	24.783	-0.003	-0.003	0.000	0.000	0.000	0.000
399	A	598	TYR	0	-0.021	-0.077	22.898	0.000	0.000	0.000	0.000	0.000	0.000
400	A	599	ASN	0	-0.042	-0.007	25.689	0.018	0.018	0.000	0.000	0.000	0.000
401	A	600	ASN	0	-0.007	-0.032	29.294	0.005	0.005	0.000	0.000	0.000	0.000
402	A	601	GLU	-1	-0.953	-0.961	30.780	0.026	0.026	0.000	0.000	0.000	0.000
403	A	602	ILE	0	-0.026	0.005	30.603	-0.004	-0.004	0.000	0.000	0.000	0.000
404	A	603	PHE	0	0.025	-0.006	27.612	-0.001	-0.001	0.000	0.000	0.000	0.000
405	A	604	ASN	0	-0.062	-0.019	24.742	-0.008	-0.008	0.000	0.000	0.000	0.000
406	A	605	GLY	0	0.020	0.022	28.144	0.002	0.002	0.000	0.000	0.000	0.000
407	A	606	THR	0	-0.103	-0.068	30.711	0.004	0.004	0.000	0.000	0.000	0.000
408	A	607	LEU	0	-0.024	-0.031	33.352	-0.005	-0.005	0.000	0.000	0.000	0.000
409	A	608	GLY	0	0.039	0.016	36.006	0.005	0.005	0.000	0.000	0.000	0.000
410	A	609	MET	0	-0.035	-0.010	37.301	-0.005	-0.005	0.000	0.000	0.000	0.000
411	A	610	VAL	0	0.013	0.015	36.919	0.003	0.003	0.000	0.000	0.000	0.000
412	A	611	LEU	0	0.030	0.018	39.600	-0.001	-0.001	0.000	0.000	0.000	0.000
413	A	612	LYS	1	0.928	0.956	40.963	0.031	0.031	0.000	0.000	0.000	0.000
414	A	613	ALA	0	0.009	0.007	37.750	0.000	0.000	0.000	0.000	0.000	0.000
415	A	614	GLU	-1	-0.931	-0.952	38.797	-0.029	-0.029	0.000	0.000	0.000	0.000
416	A	615	GLY	0	0.012	0.010	37.886	0.003	0.003	0.000	0.000	0.000	0.000
417	A	616	ALA	0	-0.041	-0.028	32.308	-0.005	-0.005	0.000	0.000	0.000	0.000
418	A	617	ARG	1	0.960	0.975	33.017	0.013	0.013	0.000	0.000	0.000	0.000
419	A	618	LEU	0	0.000	-0.001	33.321	-0.001	-0.001	0.000	0.000	0.000	0.000
420	A	619	THR	0	-0.002	0.018	35.643	0.004	0.004	0.000	0.000	0.000	0.000
421	A	620	VAL	0	-0.004	-0.018	34.947	-0.003	-0.003	0.000	0.000	0.000	0.000
422	A	621	ASP	-1	-0.821	-0.899	37.844	-0.013	-0.013	0.000	0.000	0.000	0.000
423	A	622	PHE	0	-0.027	-0.022	32.917	-0.005	-0.005	0.000	0.000	0.000	0.000
424	A	623	ASP	-1	-0.996	-0.996	37.902	-0.008	-0.008	0.000	0.000	0.000	0.000
425	A	624	GLY	0	0.020	0.016	40.606	0.003	0.003	0.000	0.000	0.000	0.000
426	A	625	ASN	0	-0.045	-0.021	35.527	0.003	0.003	0.000	0.000	0.000	0.000
427	A	626	VAL	0	-0.033	-0.021	38.279	-0.004	-0.004	0.000	0.000	0.000	0.000
428	A	627	VAL	0	0.017	0.011	33.700	0.003	0.003	0.000	0.000	0.000	0.000
429	A	628	GLU	-1	-0.984	-1.002	36.000	-0.016	-0.016	0.000	0.000	0.000	0.000
430	A	629	LEU	0	-0.018	-0.012	30.824	0.002	0.002	0.000	0.000	0.000	0.000
431	A	630	THR	0	-0.050	-0.077	30.350	-0.003	-0.003	0.000	0.000	0.000	0.000
432	A	631	GLY	0	0.047	0.016	27.086	0.002	0.002	0.000	0.000	0.000	0.000
433	A	632	ALA	0	0.031	0.002	22.283	-0.010	-0.010	0.000	0.000	0.000	0.000
434	A	633	GLU	-1	-0.853	-0.906	24.241	-0.033	-0.033	0.000	0.000	0.000	0.000
435	A	634	LEU	0	0.014	0.037	26.364	0.000	0.000	0.000	0.000	0.000	0.000
436	A	635	PHE	0	-0.060	-0.041	22.400	-0.009	-0.009	0.000	0.000	0.000	0.000
437	A	636	ASN	0	-0.047	-0.019	22.559	-0.031	-0.031	0.000	0.000	0.000	0.000
438	A	637	LEU	0	0.074	0.043	25.430	0.009	0.009	0.000	0.000	0.000	0.000
439	A	638	GLN	0	-0.006	-0.020	27.603	-0.022	-0.022	0.000	0.000	0.000	0.000
440	A	639	LEU	0	0.046	0.023	30.278	0.008	0.008	0.000	0.000	0.000	0.000
441	A	640	GLY	0	-0.041	-0.029	33.101	-0.005	-0.005	0.000	0.000	0.000	0.000
442	A	641	TYR	0	-0.035	-0.045	35.403	0.005	0.005	0.000	0.000	0.000	0.000
443	A	642	ALA	0	-0.043	-0.013	34.805	0.002	0.002	0.000	0.000	0.000	0.000
444	A	643	LEU	0	0.000	0.003	33.095	-0.004	-0.004	0.000	0.000	0.000	0.000
445	A	644	THR	0	-0.017	-0.019	28.380	0.000	0.000	0.000	0.000	0.000	0.000
446	A	645	VAL	0	0.033	0.004	31.643	0.006	0.006	0.000	0.000	0.000	0.000
447	A	646	HIS	0	0.026	0.007	27.380	0.008	0.008	0.000	0.000	0.000	0.000
448	A	647	ARG	1	0.896	0.953	26.486	0.112	0.112	0.000	0.000	0.000	0.000
449	A	648	ALA	0	0.012	0.016	30.893	0.007	0.007	0.000	0.000	0.000	0.000
450	A	649	GLN	0	-0.008	-0.010	29.514	0.009	0.009	0.000	0.000	0.000	0.000
451	A	650	GLY	0	0.061	0.041	34.348	0.002	0.002	0.000	0.000	0.000	0.000
452	A	651	SER	0	-0.104	-0.036	36.423	0.006	0.006	0.000	0.000	0.000	0.000
453	A	652	GLU	-1	-0.935	-0.961	38.841	-0.029	-0.029	0.000	0.000	0.000	0.000
454	A	653	TRP	0	-0.002	-0.014	37.390	0.001	0.001	0.000	0.000	0.000	0.000
455	A	654	GLY	0	0.037	0.029	44.445	0.000	0.000	0.000	0.000	0.000	0.000
456	A	655	THR	0	-0.062	-0.025	46.895	-0.001	-0.001	0.000	0.000	0.000	0.000
457	A	656	VAL	0	0.049	0.022	40.711	-0.001	-0.001	0.000	0.000	0.000	0.000
458	A	657	LEU	0	0.002	0.008	41.601	0.001	0.001	0.000	0.000	0.000	0.000
459	A	658	GLY	0	0.011	-0.001	38.841	-0.003	-0.003	0.000	0.000	0.000	0.000
460	A	659	VAL	0	-0.039	-0.013	35.948	0.001	0.001	0.000	0.000	0.000	0.000
461	A	660	LEU	0	-0.008	-0.018	34.875	-0.004	-0.004	0.000	0.000	0.000	0.000
462	A	661	HIS	0	0.099	0.039	35.209	-0.001	-0.001	0.000	0.000	0.000	0.000
463	A	662	GLU	-1	-0.702	-0.834	34.145	-0.099	-0.099	0.000	0.000	0.000	0.000
464	A	663	ALA	0	-0.009	-0.004	31.849	-0.008	-0.008	0.000	0.000	0.000	0.000
465	A	664	HIS	0	-0.019	-0.061	29.862	-0.006	-0.006	0.000	0.000	0.000	0.000
466	A	665	MET	0	0.036	0.030	29.267	0.001	0.001	0.000	0.000	0.000	0.000
467	A	666	PRO	0	0.004	-0.012	25.307	0.007	0.007	0.000	0.000	0.000	0.000
468	A	667	MET	0	-0.039	-0.022	26.528	0.000	0.000	0.000	0.000	0.000	0.000
469	A	668	LEU	0	-0.023	-0.002	28.840	0.010	0.010	0.000	0.000	0.000	0.000
470	A	669	SER	0	0.011	0.004	30.698	0.003	0.003	0.000	0.000	0.000	0.000
471	A	670	ARG	1	0.993	0.989	32.808	0.055	0.055	0.000	0.000	0.000	0.000
472	A	671	ASN	0	-0.006	-0.018	32.686	-0.001	-0.001	0.000	0.000	0.000	0.000
473	A	672	LEU	0	-0.013	0.006	30.714	0.003	0.003	0.000	0.000	0.000	0.000
474	A	673	VAL	0	0.010	0.001	33.567	0.003	0.003	0.000	0.000	0.000	0.000
475	A	674	TYR	0	-0.003	-0.012	36.994	0.004	0.004	0.000	0.000	0.000	0.000
476	A	675	THR	0	0.013	-0.022	34.301	0.002	0.002	0.000	0.000	0.000	0.000
477	A	676	ALA	0	-0.033	-0.010	36.338	0.003	0.003	0.000	0.000	0.000	0.000
478	A	677	LEU	0	0.013	0.003	37.800	0.002	0.002	0.000	0.000	0.000	0.000
479	A	678	THR	0	-0.025	-0.019	39.701	0.003	0.003	0.000	0.000	0.000	0.000
480	A	679	ARG	1	0.820	0.907	36.789	0.046	0.046	0.000	0.000	0.000	0.000
481	A	680	ALA	0	-0.037	-0.010	40.874	0.001	0.001	0.000	0.000	0.000	0.000
482	A	681	ARG	1	0.946	0.985	44.421	0.029	0.029	0.000	0.000	0.000	0.000
483	A	682	ASP	-1	-0.935	-0.972	47.593	-0.027	-0.027	0.000	0.000	0.000	0.000
484	A	683	ARG	1	0.883	0.908	48.609	0.037	0.037	0.000	0.000	0.000	0.000
485	A	684	PHE	0	0.028	0.017	40.238	-0.001	-0.001	0.000	0.000	0.000	0.000
486	A	685	PHE	0	-0.008	0.000	45.129	0.002	0.002	0.000	0.000	0.000	0.000
487	A	686	SER	0	-0.020	-0.021	40.944	-0.003	-0.003	0.000	0.000	0.000	0.000
488	A	687	ALA	0	0.016	0.000	41.061	0.002	0.002	0.000	0.000	0.000	0.000
489	A	688	GLY	0	0.000	-0.008	39.581	-0.004	-0.004	0.000	0.000	0.000	0.000
490	A	689	SER	0	0.046	0.009	39.307	0.002	0.002	0.000	0.000	0.000	0.000
491	A	690	ALA	0	0.011	-0.009	40.974	0.000	0.000	0.000	0.000	0.000	0.000
492	A	691	SER	0	-0.021	-0.031	39.737	0.002	0.002	0.000	0.000	0.000	0.000
493	A	692	ALA	0	0.009	0.029	36.817	-0.001	-0.001	0.000	0.000	0.000	0.000
494	A	693	TRP	0	0.005	-0.018	37.484	0.000	0.000	0.000	0.000	0.000	0.000
495	A	694	GLN	0	-0.019	-0.005	39.735	0.000	0.000	0.000	0.000	0.000	0.000
496	A	695	ILE	0	-0.015	0.004	34.505	0.000	0.000	0.000	0.000	0.000	0.000
497	A	696	ALA	0	-0.043	-0.020	35.253	-0.002	-0.002	0.000	0.000	0.000	0.000
498	A	697	ALA	0	-0.010	-0.007	36.312	0.001	0.001	0.000	0.000	0.000	0.000
499	A	698	ALA	0	0.029	0.016	38.298	0.003	0.003	0.000	0.000	0.000	0.000
500	A	699	ARG	1	0.852	0.946	29.255	0.113	0.113	0.000	0.000	0.000	0.000
501	A	700	GLN	0	-0.023	-0.015	34.265	0.000	0.000	0.000	0.000	0.000	0.000
502	A	701	ARG	1	0.932	0.973	29.322	0.053	0.053	0.000	0.000	0.000	0.000
503	A	702	GLU	-1	-0.920	-0.963	25.715	-0.101	-0.101	0.000	0.000	0.000	0.000
504	A	703	ALA	0	-0.021	-0.008	28.293	0.005	0.005	0.000	0.000	0.000	0.000
505	A	704	ARG	1	0.823	0.894	24.825	0.068	0.068	0.000	0.000	0.000	0.000
506	A	705	ASN	0	-0.008	-0.015	21.671	0.010	0.010	0.000	0.000	0.000	0.000
507	A	706	THR	0	-0.024	-0.024	23.882	0.002	0.002	0.000	0.000	0.000	0.000
508	A	707	ALA	0	0.048	0.029	26.227	-0.001	-0.001	0.000	0.000	0.000	0.000
509	A	708	LEU	0	-0.020	0.008	28.019	0.007	0.007	0.000	0.000	0.000	0.000
510	A	709	LEU	0	0.026	0.006	29.630	0.005	0.005	0.000	0.000	0.000	0.000
511	A	710	GLU	-1	-0.873	-0.947	30.763	0.009	0.009	0.000	0.000	0.000	0.000
512	A	711	ARG	1	0.807	0.881	24.985	-0.052	-0.052	0.000	0.000	0.000	0.000
513	A	712	ILE	0	-0.042	-0.014	31.653	0.004	0.004	0.000	0.000	0.000	0.000
514	A	713	ARG	1	0.959	0.964	34.572	-0.005	-0.005	0.000	0.000	0.000	0.000
515	A	714	ALA	0	0.007	0.011	33.797	0.000	0.000	0.000	0.000	0.000	0.000
516	A	715	HIS	0	-0.039	-0.026	31.462	0.001	0.001	0.000	0.000	0.000	0.000
517	A	716	LEU	0	-0.065	-0.029	36.490	0.002	0.002	0.000	0.000	0.000	0.000
518	A	717	GLU	-1	-0.955	-0.952	39.799	0.021	0.021	0.000	0.000	0.000	0.000
519	A	718	HIS	0	-0.007	-0.006	39.623	0.002	0.002	0.000	0.000	0.000	0.000
520	A	719	HIS	0	-0.054	-0.028	36.439	0.008	0.008	0.000	0.000	0.000	0.000
521	A	720	HIS	0	0.001	0.016	41.344	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:193:PHE)