FMO DATABASE

FMODB ID: LNM39

Calculation Name: 2PFT-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2PFT

Chain ID: A

ChEMBL ID:

UniProt ID: O35250

Base Structure: X-ray

Registration Date: 2023-09-20

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

DOI:

IFIE MAP

IFIE Diagram

Modeling method

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

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	519
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-8967304.970387
FMO2-HF: Nuclear repulsion	8758136.248665
FMO2-HF: Total energy	-209168.721722
FMO2-MP2: Total energy	-209784.752555

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:85:ASP)

Summations of interaction energy for fragment #1(A:85:ASP)

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.
-0.56100000000002	4.906	0.806	-2.714	-3.561	0.022

Interaction energy analysis for fragmet #1(A:85:ASP)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.907 / q_NPA : -0.972

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	87	VAL	0	0.055	0.029	2.629	-15.620	-10.577	0.807	-2.657	-3.194	0.022
4	A	88	ILE	0	0.041	0.015	4.559	-9.019	-8.595	-0.001	-0.057	-0.367	0.000
5	A	89	SER	0	-0.049	-0.032	6.291	-7.698	-7.698	0.000	0.000	0.000	0.000
6	A	90	TYR	0	0.042	0.014	7.479	-4.783	-4.783	0.000	0.000	0.000	0.000
7	A	91	TYR	0	-0.013	-0.005	8.249	-2.106	-2.106	0.000	0.000	0.000	0.000
8	A	92	HIS	0	-0.049	-0.018	9.532	-2.859	-2.859	0.000	0.000	0.000	0.000
9	A	93	VAL	0	0.004	0.016	12.713	-1.915	-1.915	0.000	0.000	0.000	0.000
10	A	94	ALA	0	0.037	0.029	15.055	-1.336	-1.336	0.000	0.000	0.000	0.000
11	A	95	SER	0	-0.040	-0.031	16.985	-1.295	-1.295	0.000	0.000	0.000	0.000
12	A	96	ASP	-1	-0.814	-0.892	14.601	20.572	20.572	0.000	0.000	0.000	0.000
13	A	97	THR	0	-0.076	-0.063	17.739	-0.765	-0.765	0.000	0.000	0.000	0.000
14	A	98	GLU	-1	-0.869	-0.912	20.260	11.935	11.935	0.000	0.000	0.000	0.000
15	A	99	LYS	1	0.846	0.905	23.147	-12.357	-12.357	0.000	0.000	0.000	0.000
16	A	100	ILE	0	0.034	0.037	22.352	-0.472	-0.472	0.000	0.000	0.000	0.000
17	A	101	ILE	0	0.021	-0.001	22.933	-0.508	-0.508	0.000	0.000	0.000	0.000
18	A	102	ARG	1	0.857	0.920	25.761	-12.144	-12.144	0.000	0.000	0.000	0.000
19	A	103	GLU	-1	-0.867	-0.912	28.143	10.989	10.989	0.000	0.000	0.000	0.000
20	A	104	GLY	0	0.024	0.035	29.226	-0.388	-0.388	0.000	0.000	0.000	0.000
21	A	105	PRO	0	-0.007	-0.029	29.435	0.181	0.181	0.000	0.000	0.000	0.000
22	A	106	THR	0	-0.052	-0.056	30.399	-0.081	-0.081	0.000	0.000	0.000	0.000
23	A	107	GLY	0	-0.020	-0.004	32.864	0.048	0.048	0.000	0.000	0.000	0.000
24	A	108	ARG	1	0.788	0.893	26.542	-11.328	-11.328	0.000	0.000	0.000	0.000
25	A	109	LEU	0	0.063	0.045	28.003	0.493	0.493	0.000	0.000	0.000	0.000
26	A	110	GLU	-1	-0.837	-0.921	25.833	10.959	10.959	0.000	0.000	0.000	0.000
27	A	111	GLU	-1	-0.862	-0.921	23.590	12.541	12.541	0.000	0.000	0.000	0.000
28	A	112	TYR	0	-0.022	-0.029	23.068	0.682	0.682	0.000	0.000	0.000	0.000
29	A	113	LEU	0	0.006	-0.012	23.750	0.526	0.526	0.000	0.000	0.000	0.000
30	A	114	GLY	0	0.015	0.026	20.684	0.484	0.484	0.000	0.000	0.000	0.000
31	A	115	SER	0	0.007	-0.005	19.179	1.138	1.138	0.000	0.000	0.000	0.000
32	A	116	MET	0	-0.055	-0.003	19.624	0.727	0.727	0.000	0.000	0.000	0.000
33	A	117	ALA	0	0.001	0.009	19.015	0.353	0.353	0.000	0.000	0.000	0.000
34	A	118	LYS	1	0.848	0.924	13.481	-20.057	-20.057	0.000	0.000	0.000	0.000
35	A	119	ILE	0	-0.023	-0.024	15.673	1.113	1.113	0.000	0.000	0.000	0.000
36	A	120	GLN	0	-0.006	-0.016	17.550	0.665	0.665	0.000	0.000	0.000	0.000
37	A	121	LYS	1	0.855	0.901	13.468	-17.849	-17.849	0.000	0.000	0.000	0.000
38	A	122	ALA	0	0.003	0.002	13.402	1.052	1.052	0.000	0.000	0.000	0.000
39	A	123	VAL	0	-0.047	-0.020	14.453	0.230	0.230	0.000	0.000	0.000	0.000
40	A	124	GLU	-1	-0.800	-0.875	15.505	17.711	17.711	0.000	0.000	0.000	0.000
41	A	125	TYR	0	-0.004	0.015	8.457	1.294	1.294	0.000	0.000	0.000	0.000
42	A	126	PHE	0	0.045	-0.006	11.717	0.287	0.287	0.000	0.000	0.000	0.000
43	A	127	GLN	0	0.005	0.009	15.047	-1.247	-1.247	0.000	0.000	0.000	0.000
44	A	128	ASP	-1	-0.895	-0.941	15.289	16.497	16.497	0.000	0.000	0.000	0.000
45	A	129	ASN	0	-0.100	-0.052	11.966	1.290	1.290	0.000	0.000	0.000	0.000
46	A	130	SER	0	-0.122	-0.061	13.426	1.291	1.291	0.000	0.000	0.000	0.000
47	A	131	PRO	0	0.039	0.043	15.579	-0.220	-0.220	0.000	0.000	0.000	0.000
48	A	132	ASP	-1	-0.940	-0.970	19.177	13.678	13.678	0.000	0.000	0.000	0.000
49	A	133	SER	0	-0.003	0.004	17.016	-0.144	-0.144	0.000	0.000	0.000	0.000
50	A	134	PRO	0	-0.005	-0.027	18.187	-0.480	-0.480	0.000	0.000	0.000	0.000
51	A	135	GLU	-1	-0.908	-0.956	13.914	19.221	19.221	0.000	0.000	0.000	0.000
52	A	136	LEU	0	0.021	0.021	17.058	-0.393	-0.393	0.000	0.000	0.000	0.000
53	A	137	ASN	0	-0.010	-0.020	18.454	-1.079	-1.079	0.000	0.000	0.000	0.000
54	A	138	LYS	1	0.953	0.986	19.300	-16.521	-16.521	0.000	0.000	0.000	0.000
55	A	139	VAL	0	0.000	-0.010	16.620	-0.513	-0.513	0.000	0.000	0.000	0.000
56	A	140	LYS	1	0.932	0.967	19.961	-14.112	-14.112	0.000	0.000	0.000	0.000
57	A	141	LEU	0	-0.013	-0.009	22.654	-0.674	-0.674	0.000	0.000	0.000	0.000
58	A	142	LEU	0	-0.043	-0.002	20.823	-0.546	-0.546	0.000	0.000	0.000	0.000
59	A	143	PHE	0	0.053	0.028	22.193	-0.365	-0.365	0.000	0.000	0.000	0.000
60	A	144	GLU	-1	-0.771	-0.881	24.133	10.738	10.738	0.000	0.000	0.000	0.000
61	A	145	ARG	1	0.949	0.981	27.181	-11.715	-11.715	0.000	0.000	0.000	0.000
62	A	146	GLY	0	0.046	0.010	26.443	-0.317	-0.317	0.000	0.000	0.000	0.000
63	A	147	LYS	1	0.813	0.902	27.456	-11.498	-11.498	0.000	0.000	0.000	0.000
64	A	148	GLU	-1	-0.846	-0.903	29.349	9.664	9.664	0.000	0.000	0.000	0.000
65	A	149	SER	0	-0.021	-0.014	30.108	-0.504	-0.504	0.000	0.000	0.000	0.000
66	A	150	LEU	0	-0.009	-0.002	27.677	-0.282	-0.282	0.000	0.000	0.000	0.000
67	A	151	GLU	-1	-0.882	-0.933	32.116	8.893	8.893	0.000	0.000	0.000	0.000
68	A	152	SER	0	-0.042	-0.026	35.202	-0.386	-0.386	0.000	0.000	0.000	0.000
69	A	153	GLU	-1	-0.760	-0.865	33.815	8.669	8.669	0.000	0.000	0.000	0.000
70	A	154	PHE	0	0.031	0.024	36.077	-0.245	-0.245	0.000	0.000	0.000	0.000
71	A	155	ARG	1	1.001	1.004	37.614	-7.658	-7.658	0.000	0.000	0.000	0.000
72	A	156	SER	0	-0.005	0.011	38.322	-0.232	-0.232	0.000	0.000	0.000	0.000
73	A	157	LEU	0	-0.024	0.017	36.024	-0.239	-0.239	0.000	0.000	0.000	0.000
74	A	158	MET	0	0.039	0.027	40.522	-0.178	-0.178	0.000	0.000	0.000	0.000
75	A	159	THR	0	-0.074	-0.055	43.285	-0.239	-0.239	0.000	0.000	0.000	0.000
76	A	160	ARG	1	0.769	0.857	37.886	-8.259	-8.259	0.000	0.000	0.000	0.000
77	A	161	HIS	0	0.017	0.012	41.694	-0.212	-0.212	0.000	0.000	0.000	0.000
78	A	162	SER	0	-0.013	0.009	45.760	-0.098	-0.098	0.000	0.000	0.000	0.000
79	A	163	LYS	1	0.819	0.905	48.084	-6.575	-6.575	0.000	0.000	0.000	0.000
80	A	164	VAL	0	-0.024	-0.002	51.421	-0.007	-0.007	0.000	0.000	0.000	0.000
81	A	165	VAL	0	0.008	0.007	54.595	0.017	0.017	0.000	0.000	0.000	0.000
82	A	166	SER	0	-0.018	-0.007	56.561	-0.119	-0.119	0.000	0.000	0.000	0.000
83	A	167	PRO	0	0.064	0.010	59.456	-0.009	-0.009	0.000	0.000	0.000	0.000
84	A	168	VAL	0	0.004	0.000	62.947	-0.030	-0.030	0.000	0.000	0.000	0.000
85	A	169	LEU	0	0.043	0.023	56.088	-0.006	-0.006	0.000	0.000	0.000	0.000
86	A	170	LEU	0	0.016	0.005	59.695	0.012	0.012	0.000	0.000	0.000	0.000
87	A	171	LEU	0	-0.021	-0.016	61.530	-0.032	-0.032	0.000	0.000	0.000	0.000
88	A	172	ASP	-1	-0.898	-0.934	62.045	4.940	4.940	0.000	0.000	0.000	0.000
89	A	173	LEU	0	-0.044	-0.020	57.331	-0.002	-0.002	0.000	0.000	0.000	0.000
90	A	174	ILE	0	-0.061	-0.035	61.263	-0.016	-0.016	0.000	0.000	0.000	0.000
91	A	175	SER	0	-0.045	-0.025	64.237	-0.063	-0.063	0.000	0.000	0.000	0.000
92	A	176	ALA	0	-0.087	-0.030	62.318	-0.056	-0.056	0.000	0.000	0.000	0.000
93	A	177	ASP	-1	-0.881	-0.921	63.002	4.942	4.942	0.000	0.000	0.000	0.000
94	A	178	ASP	-1	-0.880	-0.923	57.261	5.512	5.512	0.000	0.000	0.000	0.000
95	A	179	GLU	-1	-0.971	-0.984	52.546	6.088	6.088	0.000	0.000	0.000	0.000
96	A	188	LEU	0	-0.002	-0.007	51.691	-0.001	-0.001	0.000	0.000	0.000	0.000
97	A	189	GLU	-1	-0.888	-0.942	46.115	6.791	6.791	0.000	0.000	0.000	0.000
98	A	190	HIS	0	0.049	0.024	47.339	-0.011	-0.011	0.000	0.000	0.000	0.000
99	A	191	LEU	0	-0.052	-0.026	42.264	0.006	0.006	0.000	0.000	0.000	0.000
100	A	192	PRO	0	0.033	0.028	41.909	-0.019	-0.019	0.000	0.000	0.000	0.000
101	A	193	GLU	-1	-0.804	-0.912	39.376	7.841	7.841	0.000	0.000	0.000	0.000
102	A	194	SER	0	-0.047	-0.023	37.127	0.121	0.121	0.000	0.000	0.000	0.000
103	A	195	VAL	0	0.028	0.006	37.018	0.224	0.224	0.000	0.000	0.000	0.000
104	A	196	LEU	0	0.017	0.022	38.319	0.147	0.147	0.000	0.000	0.000	0.000
105	A	197	ARG	1	0.966	0.979	31.536	-9.077	-9.077	0.000	0.000	0.000	0.000
106	A	198	ASP	-1	-0.854	-0.940	33.385	9.543	9.543	0.000	0.000	0.000	0.000
107	A	199	VAL	0	-0.014	-0.011	34.466	0.188	0.188	0.000	0.000	0.000	0.000
108	A	200	VAL	0	0.013	0.019	35.176	0.125	0.125	0.000	0.000	0.000	0.000
109	A	201	ARG	1	0.824	0.908	25.204	-11.068	-11.068	0.000	0.000	0.000	0.000
110	A	202	ILE	0	-0.003	-0.016	31.684	0.264	0.264	0.000	0.000	0.000	0.000
111	A	203	SER	0	-0.048	-0.032	32.959	0.171	0.171	0.000	0.000	0.000	0.000
112	A	204	ARG	1	0.859	0.903	32.217	-8.518	-8.518	0.000	0.000	0.000	0.000
113	A	205	TRP	0	0.023	0.019	25.052	0.026	0.026	0.000	0.000	0.000	0.000
114	A	206	LEU	0	0.011	-0.018	29.911	0.207	0.207	0.000	0.000	0.000	0.000
115	A	207	VAL	0	-0.066	-0.027	32.116	-0.061	-0.061	0.000	0.000	0.000	0.000
116	A	208	GLU	-1	-0.908	-0.931	26.699	11.272	11.272	0.000	0.000	0.000	0.000
117	A	209	TYR	0	-0.074	-0.043	23.823	0.587	0.587	0.000	0.000	0.000	0.000
118	A	210	GLY	0	-0.048	-0.029	28.370	0.151	0.151	0.000	0.000	0.000	0.000
119	A	211	ARG	1	0.732	0.839	31.135	-10.010	-10.010	0.000	0.000	0.000	0.000
120	A	212	ASN	0	-0.018	-0.012	33.448	-0.126	-0.126	0.000	0.000	0.000	0.000
121	A	213	GLN	0	0.050	0.009	36.276	-0.019	-0.019	0.000	0.000	0.000	0.000
122	A	214	ASP	-1	-0.806	-0.896	38.987	7.528	7.528	0.000	0.000	0.000	0.000
123	A	215	PHE	0	-0.013	-0.010	36.169	-0.180	-0.180	0.000	0.000	0.000	0.000
124	A	216	MET	0	-0.013	0.001	38.405	-0.185	-0.185	0.000	0.000	0.000	0.000
125	A	217	ASN	0	-0.005	-0.012	42.135	-0.293	-0.293	0.000	0.000	0.000	0.000
126	A	218	VAL	0	-0.036	-0.018	42.092	-0.161	-0.161	0.000	0.000	0.000	0.000
127	A	219	TYR	0	0.028	0.006	42.691	-0.078	-0.078	0.000	0.000	0.000	0.000
128	A	220	TYR	0	0.034	0.009	44.573	-0.152	-0.152	0.000	0.000	0.000	0.000
129	A	221	GLN	0	0.008	0.007	47.313	-0.095	-0.095	0.000	0.000	0.000	0.000
130	A	222	ILE	0	-0.056	-0.024	44.609	-0.142	-0.142	0.000	0.000	0.000	0.000
131	A	223	ARG	1	0.774	0.840	46.727	-6.671	-6.671	0.000	0.000	0.000	0.000
132	A	224	SER	0	-0.006	-0.001	49.867	-0.154	-0.154	0.000	0.000	0.000	0.000
133	A	225	SER	0	-0.015	-0.005	52.070	-0.169	-0.169	0.000	0.000	0.000	0.000
134	A	226	GLN	0	-0.035	-0.046	51.106	-0.206	-0.206	0.000	0.000	0.000	0.000
135	A	227	LEU	0	0.036	0.050	53.945	-0.116	-0.116	0.000	0.000	0.000	0.000
136	A	228	ASP	-1	-0.753	-0.871	55.652	5.233	5.233	0.000	0.000	0.000	0.000
137	A	229	ARG	1	0.893	0.950	55.592	-5.869	-5.869	0.000	0.000	0.000	0.000
138	A	230	SER	0	-0.015	-0.025	56.282	-0.073	-0.073	0.000	0.000	0.000	0.000
139	A	231	ILE	0	0.006	0.011	58.935	-0.094	-0.094	0.000	0.000	0.000	0.000
140	A	232	LYS	1	0.843	0.891	61.746	-5.317	-5.317	0.000	0.000	0.000	0.000
141	A	233	GLY	0	-0.011	-0.001	62.045	-0.083	-0.083	0.000	0.000	0.000	0.000
142	A	234	LEU	0	-0.024	-0.014	63.182	-0.068	-0.068	0.000	0.000	0.000	0.000
143	A	235	LYS	1	0.844	0.909	64.896	-4.680	-4.680	0.000	0.000	0.000	0.000
144	A	236	GLU	-1	-0.864	-0.930	66.435	4.566	4.566	0.000	0.000	0.000	0.000
145	A	237	HIS	0	0.030	0.020	66.201	-0.021	-0.021	0.000	0.000	0.000	0.000
146	A	238	PHE	0	0.022	0.013	68.207	-0.046	-0.046	0.000	0.000	0.000	0.000
147	A	239	ARG	1	0.782	0.883	70.847	-4.586	-4.586	0.000	0.000	0.000	0.000
148	A	240	LYS	1	0.841	0.936	66.974	-4.817	-4.817	0.000	0.000	0.000	0.000
149	A	241	SER	0	-0.057	-0.025	71.070	-0.057	-0.057	0.000	0.000	0.000	0.000
150	A	275	LEU	0	-0.019	-0.023	80.678	0.009	0.009	0.000	0.000	0.000	0.000
151	A	276	ASP	-1	-0.878	-0.945	79.732	4.058	4.058	0.000	0.000	0.000	0.000
152	A	277	VAL	0	0.047	0.020	74.863	0.052	0.052	0.000	0.000	0.000	0.000
153	A	278	GLU	-1	-0.813	-0.907	72.973	4.508	4.508	0.000	0.000	0.000	0.000
154	A	279	THR	0	-0.026	-0.011	74.039	0.048	0.048	0.000	0.000	0.000	0.000
155	A	280	ASP	-1	-0.820	-0.916	73.621	4.443	4.443	0.000	0.000	0.000	0.000
156	A	281	ALA	0	0.001	0.008	70.515	0.077	0.077	0.000	0.000	0.000	0.000
157	A	282	TYR	0	-0.023	-0.034	68.716	0.076	0.076	0.000	0.000	0.000	0.000
158	A	283	ILE	0	0.018	0.011	69.466	0.068	0.068	0.000	0.000	0.000	0.000
159	A	284	HIS	1	0.879	0.929	67.484	-4.503	-4.503	0.000	0.000	0.000	0.000
160	A	285	CYS	0	-0.027	-0.006	65.235	0.109	0.109	0.000	0.000	0.000	0.000
161	A	286	VAL	0	0.004	0.006	64.410	0.102	0.102	0.000	0.000	0.000	0.000
162	A	287	SER	0	0.032	0.013	64.445	0.038	0.038	0.000	0.000	0.000	0.000
163	A	288	ALA	0	-0.018	-0.011	61.919	0.079	0.079	0.000	0.000	0.000	0.000
164	A	289	PHE	0	-0.035	-0.022	58.978	0.114	0.114	0.000	0.000	0.000	0.000
165	A	290	VAL	0	0.019	0.016	59.201	0.107	0.107	0.000	0.000	0.000	0.000
166	A	291	LYS	1	0.865	0.936	58.666	-5.038	-5.038	0.000	0.000	0.000	0.000
167	A	292	LEU	0	0.008	-0.011	55.651	0.138	0.138	0.000	0.000	0.000	0.000
168	A	293	ALA	0	-0.014	0.009	54.572	0.146	0.146	0.000	0.000	0.000	0.000
169	A	294	GLN	0	0.064	0.013	53.901	0.136	0.136	0.000	0.000	0.000	0.000
170	A	295	SER	0	-0.047	-0.020	52.584	0.171	0.171	0.000	0.000	0.000	0.000
171	A	296	GLU	-1	-0.786	-0.872	50.120	6.502	6.502	0.000	0.000	0.000	0.000
172	A	297	TYR	0	-0.012	-0.009	48.448	0.139	0.139	0.000	0.000	0.000	0.000
173	A	298	ARG	1	0.859	0.904	48.186	-5.834	-5.834	0.000	0.000	0.000	0.000
174	A	299	LEU	0	-0.006	0.005	44.533	0.162	0.162	0.000	0.000	0.000	0.000
175	A	300	LEU	0	-0.051	-0.029	44.267	0.191	0.191	0.000	0.000	0.000	0.000
176	A	301	MET	0	-0.029	-0.009	43.689	0.154	0.154	0.000	0.000	0.000	0.000
177	A	302	GLU	-1	-0.869	-0.913	39.805	7.947	7.947	0.000	0.000	0.000	0.000
178	A	303	ILE	0	-0.034	-0.013	39.306	0.297	0.297	0.000	0.000	0.000	0.000
179	A	304	ILE	0	-0.053	-0.005	39.303	0.217	0.217	0.000	0.000	0.000	0.000
180	A	305	PRO	0	0.029	0.008	37.543	-0.056	-0.056	0.000	0.000	0.000	0.000
181	A	306	GLU	-1	-0.828	-0.918	39.845	7.033	7.033	0.000	0.000	0.000	0.000
182	A	307	HIS	0	0.014	0.001	39.674	-0.295	-0.295	0.000	0.000	0.000	0.000
183	A	308	HIS	0	0.027	0.003	39.856	-0.331	-0.331	0.000	0.000	0.000	0.000
184	A	309	GLN	0	0.030	0.036	42.860	-0.284	-0.284	0.000	0.000	0.000	0.000
185	A	310	LYS	1	0.913	0.968	45.914	-6.261	-6.261	0.000	0.000	0.000	0.000
186	A	311	LYS	1	0.885	0.945	44.693	-7.148	-7.148	0.000	0.000	0.000	0.000
187	A	312	THR	0	0.017	-0.006	44.973	-0.073	-0.073	0.000	0.000	0.000	0.000
188	A	313	PHE	0	0.011	0.000	47.692	-0.043	-0.043	0.000	0.000	0.000	0.000
189	A	314	ASP	-1	-0.754	-0.885	50.288	5.724	5.724	0.000	0.000	0.000	0.000
190	A	315	SER	0	-0.062	-0.033	50.032	-0.105	-0.105	0.000	0.000	0.000	0.000
191	A	316	LEU	0	-0.077	-0.020	48.581	-0.051	-0.051	0.000	0.000	0.000	0.000
192	A	317	ILE	0	0.028	0.003	51.827	-0.070	-0.070	0.000	0.000	0.000	0.000
193	A	318	GLN	0	-0.039	-0.011	55.163	-0.231	-0.231	0.000	0.000	0.000	0.000
194	A	319	ASP	-1	-0.808	-0.881	55.472	5.682	5.682	0.000	0.000	0.000	0.000
195	A	320	ALA	0	-0.013	-0.001	57.728	-0.107	-0.107	0.000	0.000	0.000	0.000
196	A	321	LEU	0	-0.012	0.002	59.296	-0.112	-0.112	0.000	0.000	0.000	0.000
197	A	322	ASP	-1	-0.802	-0.893	60.921	5.147	5.147	0.000	0.000	0.000	0.000
198	A	323	GLY	0	-0.036	-0.015	62.231	-0.105	-0.105	0.000	0.000	0.000	0.000
199	A	324	LEU	0	-0.009	0.007	63.818	-0.098	-0.098	0.000	0.000	0.000	0.000
200	A	325	MET	0	-0.018	-0.009	64.997	-0.121	-0.121	0.000	0.000	0.000	0.000
201	A	326	LEU	0	-0.004	-0.002	65.211	-0.094	-0.094	0.000	0.000	0.000	0.000
202	A	327	GLU	-1	-0.872	-0.912	68.172	4.532	4.532	0.000	0.000	0.000	0.000
203	A	328	GLY	0	0.049	0.020	69.781	-0.080	-0.080	0.000	0.000	0.000	0.000
204	A	329	GLU	-1	-0.812	-0.919	71.188	4.339	4.339	0.000	0.000	0.000	0.000
205	A	330	ASN	0	-0.056	-0.023	71.293	-0.114	-0.114	0.000	0.000	0.000	0.000
206	A	331	ILE	0	0.004	0.010	73.414	-0.085	-0.085	0.000	0.000	0.000	0.000
207	A	332	VAL	0	0.018	0.024	75.678	-0.088	-0.088	0.000	0.000	0.000	0.000
208	A	333	SER	0	-0.058	-0.038	77.027	-0.099	-0.099	0.000	0.000	0.000	0.000
209	A	334	ALA	0	-0.045	-0.033	78.530	-0.064	-0.064	0.000	0.000	0.000	0.000
210	A	335	ALA	0	0.062	0.037	80.313	-0.063	-0.063	0.000	0.000	0.000	0.000
211	A	336	ARG	1	0.961	0.980	78.940	-4.105	-4.105	0.000	0.000	0.000	0.000
212	A	337	LYS	1	0.935	0.960	79.847	-4.102	-4.102	0.000	0.000	0.000	0.000
213	A	338	ALA	0	-0.025	-0.003	84.667	-0.051	-0.051	0.000	0.000	0.000	0.000
214	A	339	ILE	0	0.064	0.030	85.162	-0.048	-0.048	0.000	0.000	0.000	0.000
215	A	340	ILE	0	-0.010	0.013	86.390	-0.045	-0.045	0.000	0.000	0.000	0.000
216	A	341	ARG	1	0.769	0.891	86.107	-3.763	-3.763	0.000	0.000	0.000	0.000
217	A	342	HIS	0	-0.036	-0.034	91.115	-0.063	-0.063	0.000	0.000	0.000	0.000
218	A	343	ASP	-1	-0.797	-0.846	87.934	3.689	3.689	0.000	0.000	0.000	0.000
219	A	344	PHE	0	0.051	0.000	88.650	0.047	0.047	0.000	0.000	0.000	0.000
220	A	345	SER	0	0.014	0.023	88.068	0.016	0.016	0.000	0.000	0.000	0.000
221	A	346	THR	0	-0.073	-0.057	82.988	0.049	0.049	0.000	0.000	0.000	0.000
222	A	347	VAL	0	-0.033	-0.037	83.490	0.044	0.044	0.000	0.000	0.000	0.000
223	A	348	LEU	0	0.044	0.025	83.544	0.034	0.034	0.000	0.000	0.000	0.000
224	A	349	THR	0	-0.017	-0.007	80.053	0.018	0.018	0.000	0.000	0.000	0.000
225	A	350	VAL	0	0.015	-0.001	78.637	0.064	0.064	0.000	0.000	0.000	0.000
226	A	351	PHE	0	-0.016	-0.012	78.701	0.046	0.046	0.000	0.000	0.000	0.000
227	A	352	PRO	0	0.019	0.012	77.821	0.036	0.036	0.000	0.000	0.000	0.000
228	A	353	ILE	0	0.030	0.018	73.359	0.058	0.058	0.000	0.000	0.000	0.000
229	A	354	LEU	0	-0.004	0.008	74.191	0.064	0.064	0.000	0.000	0.000	0.000
230	A	355	ARG	1	0.828	0.911	74.966	-3.987	-3.987	0.000	0.000	0.000	0.000
231	A	356	HIS	0	0.037	0.026	68.642	-0.011	-0.011	0.000	0.000	0.000	0.000
232	A	357	LEU	0	0.003	0.013	69.629	0.074	0.074	0.000	0.000	0.000	0.000
233	A	358	LYS	1	0.813	0.891	70.141	-4.193	-4.193	0.000	0.000	0.000	0.000
234	A	359	GLN	0	-0.031	-0.016	71.198	-0.027	-0.027	0.000	0.000	0.000	0.000
235	A	360	THR	0	0.014	-0.007	65.478	0.055	0.055	0.000	0.000	0.000	0.000
236	A	361	LYS	1	0.848	0.904	66.035	-4.727	-4.727	0.000	0.000	0.000	0.000
237	A	362	PRO	0	-0.010	-0.003	65.470	0.078	0.078	0.000	0.000	0.000	0.000
238	A	363	GLU	-1	-0.836	-0.915	62.411	5.091	5.091	0.000	0.000	0.000	0.000
239	A	364	PHE	0	-0.002	-0.018	61.223	0.113	0.113	0.000	0.000	0.000	0.000
240	A	365	ASP	-1	-0.861	-0.912	60.880	5.033	5.033	0.000	0.000	0.000	0.000
241	A	366	GLN	0	-0.058	-0.024	58.139	0.146	0.146	0.000	0.000	0.000	0.000
242	A	367	VAL	0	0.003	0.002	56.466	0.115	0.115	0.000	0.000	0.000	0.000
243	A	368	LEU	0	0.018	0.023	55.965	0.112	0.112	0.000	0.000	0.000	0.000
244	A	369	GLN	0	0.076	0.069	56.442	0.060	0.060	0.000	0.000	0.000	0.000
245	A	370	GLY	0	-0.068	-0.046	53.608	0.119	0.119	0.000	0.000	0.000	0.000
246	A	371	THR	0	-0.060	-0.035	53.483	0.074	0.074	0.000	0.000	0.000	0.000
247	A	372	ALA	0	0.035	-0.001	55.321	-0.066	-0.066	0.000	0.000	0.000	0.000
248	A	373	ALA	0	0.016	0.001	57.082	-0.074	-0.074	0.000	0.000	0.000	0.000
249	A	374	SER	0	-0.017	-0.016	59.395	-0.067	-0.067	0.000	0.000	0.000	0.000
250	A	375	THR	0	-0.020	-0.025	57.230	-0.075	-0.075	0.000	0.000	0.000	0.000
251	A	376	LYS	1	0.876	0.944	57.728	-5.572	-5.572	0.000	0.000	0.000	0.000
252	A	377	ASN	0	-0.029	-0.020	62.028	-0.068	-0.068	0.000	0.000	0.000	0.000
253	A	378	LYS	1	0.807	0.903	60.112	-5.400	-5.400	0.000	0.000	0.000	0.000
254	A	379	LEU	0	0.064	0.037	65.245	-0.072	-0.072	0.000	0.000	0.000	0.000
255	A	380	PRO	0	-0.025	-0.028	66.578	-0.078	-0.078	0.000	0.000	0.000	0.000
256	A	381	GLY	0	0.034	0.032	68.699	-0.076	-0.076	0.000	0.000	0.000	0.000
257	A	382	LEU	0	0.036	0.026	69.691	-0.075	-0.075	0.000	0.000	0.000	0.000
258	A	383	ILE	0	-0.028	-0.017	70.426	-0.079	-0.079	0.000	0.000	0.000	0.000
259	A	384	THR	0	0.027	0.018	73.354	-0.052	-0.052	0.000	0.000	0.000	0.000
260	A	385	SER	0	-0.038	-0.010	74.251	-0.108	-0.108	0.000	0.000	0.000	0.000
261	A	386	MET	0	-0.045	-0.037	74.373	-0.057	-0.057	0.000	0.000	0.000	0.000
262	A	387	GLU	-1	-0.817	-0.911	76.970	4.128	4.128	0.000	0.000	0.000	0.000
263	A	388	THR	0	-0.028	-0.020	78.678	-0.073	-0.073	0.000	0.000	0.000	0.000
264	A	389	ILE	0	-0.095	-0.047	79.584	-0.062	-0.062	0.000	0.000	0.000	0.000
265	A	390	GLY	0	0.067	0.015	81.640	-0.044	-0.044	0.000	0.000	0.000	0.000
266	A	391	ALA	0	0.033	0.009	83.297	-0.060	-0.060	0.000	0.000	0.000	0.000
267	A	392	LYS	1	0.775	0.868	84.890	-3.746	-3.746	0.000	0.000	0.000	0.000
268	A	393	ALA	0	0.028	0.019	85.721	-0.046	-0.046	0.000	0.000	0.000	0.000
269	A	394	LEU	0	0.015	0.004	86.969	-0.047	-0.047	0.000	0.000	0.000	0.000
270	A	395	GLU	-1	-0.798	-0.880	89.346	3.483	3.483	0.000	0.000	0.000	0.000
271	A	396	ASP	-1	-0.819	-0.885	90.205	3.586	3.586	0.000	0.000	0.000	0.000
272	A	397	PHE	0	-0.005	0.007	91.917	-0.050	-0.050	0.000	0.000	0.000	0.000
273	A	398	ALA	0	-0.039	-0.019	93.678	-0.047	-0.047	0.000	0.000	0.000	0.000
274	A	399	ASP	-1	-0.779	-0.895	95.138	3.320	3.320	0.000	0.000	0.000	0.000
275	A	400	ASN	0	-0.043	-0.012	94.891	-0.022	-0.022	0.000	0.000	0.000	0.000
276	A	401	ILE	0	0.017	0.007	97.313	-0.045	-0.045	0.000	0.000	0.000	0.000
277	A	402	LYS	1	0.746	0.872	98.373	-3.346	-3.346	0.000	0.000	0.000	0.000
278	A	403	ASN	0	-0.042	-0.033	100.209	-0.046	-0.046	0.000	0.000	0.000	0.000
279	A	404	ASP	-1	-0.805	-0.867	102.017	3.151	3.151	0.000	0.000	0.000	0.000
280	A	405	PRO	0	-0.001	-0.011	102.901	-0.034	-0.034	0.000	0.000	0.000	0.000
281	A	406	ASP	-1	-0.827	-0.895	106.066	2.975	2.975	0.000	0.000	0.000	0.000
282	A	407	LYS	1	0.812	0.890	109.369	-2.995	-2.995	0.000	0.000	0.000	0.000
283	A	408	GLU	-1	-0.864	-0.950	111.310	2.822	2.822	0.000	0.000	0.000	0.000
284	A	409	TYR	0	-0.006	-0.007	105.943	-0.002	-0.002	0.000	0.000	0.000	0.000
285	A	410	ASN	0	-0.035	-0.009	105.925	-0.014	-0.014	0.000	0.000	0.000	0.000
286	A	411	MET	0	0.031	0.028	109.065	0.034	0.034	0.000	0.000	0.000	0.000
287	A	412	PRO	0	-0.002	0.022	110.335	-0.021	-0.021	0.000	0.000	0.000	0.000
288	A	413	LYS	1	0.935	0.949	112.957	-2.852	-2.852	0.000	0.000	0.000	0.000
289	A	414	ASP	-1	-0.850	-0.920	114.562	2.837	2.837	0.000	0.000	0.000	0.000
290	A	415	GLY	0	0.020	0.015	114.828	-0.009	-0.009	0.000	0.000	0.000	0.000
291	A	416	THR	0	0.007	0.008	110.680	0.005	0.005	0.000	0.000	0.000	0.000
292	A	417	VAL	0	-0.046	-0.030	106.401	0.006	0.006	0.000	0.000	0.000	0.000
293	A	418	HIS	0	0.008	-0.008	105.696	0.017	0.017	0.000	0.000	0.000	0.000
294	A	419	GLU	-1	-0.835	-0.912	100.780	3.240	3.240	0.000	0.000	0.000	0.000
295	A	420	LEU	0	0.006	0.009	100.810	0.036	0.036	0.000	0.000	0.000	0.000
296	A	421	THR	0	-0.031	-0.038	101.464	0.032	0.032	0.000	0.000	0.000	0.000
297	A	422	SER	0	-0.017	-0.007	101.369	0.011	0.011	0.000	0.000	0.000	0.000
298	A	423	ASN	0	-0.044	-0.035	97.786	0.038	0.038	0.000	0.000	0.000	0.000
299	A	424	ALA	0	0.001	0.005	96.973	0.041	0.041	0.000	0.000	0.000	0.000
300	A	425	ILE	0	-0.037	-0.030	97.075	0.028	0.028	0.000	0.000	0.000	0.000
301	A	426	LEU	0	0.021	0.011	94.059	0.028	0.028	0.000	0.000	0.000	0.000
302	A	427	PHE	0	0.025	0.016	89.678	0.037	0.037	0.000	0.000	0.000	0.000
303	A	428	LEU	0	-0.002	-0.008	92.161	0.039	0.039	0.000	0.000	0.000	0.000
304	A	429	GLN	0	-0.068	-0.042	93.062	0.011	0.011	0.000	0.000	0.000	0.000
305	A	430	GLN	0	0.026	0.014	88.808	0.028	0.028	0.000	0.000	0.000	0.000
306	A	431	LEU	0	0.003	0.005	88.030	0.042	0.042	0.000	0.000	0.000	0.000
307	A	432	LEU	0	-0.073	-0.034	87.990	0.026	0.026	0.000	0.000	0.000	0.000
308	A	433	ASP	-1	-0.886	-0.936	85.400	3.718	3.718	0.000	0.000	0.000	0.000
309	A	434	PHE	0	-0.056	-0.044	80.924	0.074	0.074	0.000	0.000	0.000	0.000
310	A	435	GLN	0	0.018	0.016	84.491	0.005	0.005	0.000	0.000	0.000	0.000
311	A	436	GLU	-1	-0.749	-0.868	80.989	3.955	3.955	0.000	0.000	0.000	0.000
312	A	437	THR	0	-0.051	-0.023	79.591	0.039	0.039	0.000	0.000	0.000	0.000
313	A	438	ALA	0	0.049	0.010	81.620	0.014	0.014	0.000	0.000	0.000	0.000
314	A	439	GLY	0	-0.019	-0.012	84.822	-0.016	-0.016	0.000	0.000	0.000	0.000
315	A	440	ALA	0	-0.066	-0.043	80.055	-0.007	-0.007	0.000	0.000	0.000	0.000
316	A	441	MET	0	0.002	0.044	81.264	0.006	0.006	0.000	0.000	0.000	0.000
317	A	442	LEU	0	-0.010	0.002	82.373	0.003	0.003	0.000	0.000	0.000	0.000
318	A	443	ALA	0	-0.011	-0.017	83.090	-0.008	-0.008	0.000	0.000	0.000	0.000
319	A	444	SER	0	-0.078	-0.037	79.427	0.008	0.008	0.000	0.000	0.000	0.000
320	A	445	GLN	0	-0.048	-0.031	80.627	0.017	0.017	0.000	0.000	0.000	0.000
321	A	446	GLU	-1	-1.002	-0.988	83.606	3.648	3.648	0.000	0.000	0.000	0.000
322	A	455	SER	0	0.059	0.028	80.919	0.001	0.001	0.000	0.000	0.000	0.000
323	A	456	SER	0	0.028	-0.010	81.839	-0.006	-0.006	0.000	0.000	0.000	0.000
324	A	457	GLU	-1	-0.849	-0.939	83.968	3.541	3.541	0.000	0.000	0.000	0.000
325	A	458	PHE	0	-0.044	-0.013	84.983	-0.040	-0.040	0.000	0.000	0.000	0.000
326	A	459	SER	0	0.033	0.019	84.301	-0.023	-0.023	0.000	0.000	0.000	0.000
327	A	460	LYS	1	0.966	1.002	86.448	-3.603	-3.603	0.000	0.000	0.000	0.000
328	A	461	ARG	1	0.909	0.952	88.896	-3.477	-3.477	0.000	0.000	0.000	0.000
329	A	462	LEU	0	0.016	0.037	87.437	-0.047	-0.047	0.000	0.000	0.000	0.000
330	A	463	LEU	0	0.054	0.030	88.506	-0.033	-0.033	0.000	0.000	0.000	0.000
331	A	464	SER	0	-0.022	-0.019	90.495	-0.043	-0.043	0.000	0.000	0.000	0.000
332	A	465	THR	0	-0.001	-0.019	93.665	-0.049	-0.049	0.000	0.000	0.000	0.000
333	A	466	TYR	0	-0.051	-0.044	91.895	-0.039	-0.039	0.000	0.000	0.000	0.000
334	A	467	ILE	0	0.031	0.010	92.309	-0.029	-0.029	0.000	0.000	0.000	0.000
335	A	468	CYS	0	-0.069	-0.042	95.525	-0.046	-0.046	0.000	0.000	0.000	0.000
336	A	469	LYS	1	0.836	0.914	93.229	-3.510	-3.510	0.000	0.000	0.000	0.000
337	A	470	VAL	0	0.046	0.037	95.095	-0.031	-0.031	0.000	0.000	0.000	0.000
338	A	471	LEU	0	0.020	0.017	98.280	-0.036	-0.036	0.000	0.000	0.000	0.000
339	A	472	GLY	0	0.001	0.005	101.273	-0.038	-0.038	0.000	0.000	0.000	0.000
340	A	473	ASN	0	-0.052	-0.036	99.521	-0.012	-0.012	0.000	0.000	0.000	0.000
341	A	474	LEU	0	0.041	0.018	101.831	-0.026	-0.026	0.000	0.000	0.000	0.000
342	A	475	GLN	0	-0.038	-0.034	103.501	-0.019	-0.019	0.000	0.000	0.000	0.000
343	A	476	LEU	0	0.007	-0.001	105.667	-0.036	-0.036	0.000	0.000	0.000	0.000
344	A	477	ASN	0	0.016	0.014	104.820	-0.045	-0.045	0.000	0.000	0.000	0.000
345	A	478	LEU	0	0.017	0.003	106.776	-0.031	-0.031	0.000	0.000	0.000	0.000
346	A	479	LEU	0	-0.047	-0.010	109.158	-0.039	-0.039	0.000	0.000	0.000	0.000
347	A	480	SER	0	0.001	0.006	109.687	-0.039	-0.039	0.000	0.000	0.000	0.000
348	A	481	LYS	1	0.815	0.887	105.844	-3.096	-3.096	0.000	0.000	0.000	0.000
349	A	482	SER	0	-0.051	-0.040	111.701	-0.034	-0.034	0.000	0.000	0.000	0.000
350	A	483	LYS	1	0.848	0.928	114.704	-2.842	-2.842	0.000	0.000	0.000	0.000
351	A	484	VAL	0	0.012	0.026	113.424	-0.018	-0.018	0.000	0.000	0.000	0.000
352	A	485	TYR	0	-0.058	-0.045	114.511	-0.011	-0.011	0.000	0.000	0.000	0.000
353	A	486	GLU	-1	-0.906	-0.953	119.342	2.620	2.620	0.000	0.000	0.000	0.000
354	A	487	ASP	-1	-0.877	-0.939	122.776	2.592	2.592	0.000	0.000	0.000	0.000
355	A	488	PRO	0	0.032	0.000	121.990	0.021	0.021	0.000	0.000	0.000	0.000
356	A	489	ALA	0	-0.012	-0.010	121.732	0.018	0.018	0.000	0.000	0.000	0.000
357	A	490	LEU	0	-0.004	0.013	118.463	0.016	0.016	0.000	0.000	0.000	0.000
358	A	491	SER	0	0.001	-0.013	117.497	0.020	0.020	0.000	0.000	0.000	0.000
359	A	492	ALA	0	-0.031	-0.008	116.787	0.029	0.029	0.000	0.000	0.000	0.000
360	A	493	ILE	0	0.016	0.010	117.241	0.021	0.021	0.000	0.000	0.000	0.000
361	A	494	PHE	0	0.032	0.024	109.996	0.027	0.027	0.000	0.000	0.000	0.000
362	A	495	LEU	0	-0.055	-0.026	112.296	0.033	0.033	0.000	0.000	0.000	0.000
363	A	496	HIS	0	-0.008	0.010	112.629	0.021	0.021	0.000	0.000	0.000	0.000
364	A	497	ASN	0	-0.028	-0.050	112.128	0.017	0.017	0.000	0.000	0.000	0.000
365	A	498	ASN	0	0.020	0.018	108.338	0.061	0.061	0.000	0.000	0.000	0.000
366	A	499	TYR	0	0.027	0.013	107.880	0.023	0.023	0.000	0.000	0.000	0.000
367	A	500	ASN	0	-0.004	-0.007	108.664	0.012	0.012	0.000	0.000	0.000	0.000
368	A	501	TYR	0	0.011	0.004	101.516	0.014	0.014	0.000	0.000	0.000	0.000
369	A	502	ILE	0	0.012	0.015	103.443	0.029	0.029	0.000	0.000	0.000	0.000
370	A	503	LEU	0	-0.032	-0.014	104.027	0.028	0.028	0.000	0.000	0.000	0.000
371	A	504	LYS	1	0.860	0.919	105.810	-2.927	-2.927	0.000	0.000	0.000	0.000
372	A	505	SER	0	-0.030	-0.037	100.925	0.024	0.024	0.000	0.000	0.000	0.000
373	A	506	LEU	0	-0.104	-0.041	100.227	0.041	0.041	0.000	0.000	0.000	0.000
374	A	507	GLU	-1	-0.759	-0.876	101.311	3.042	3.042	0.000	0.000	0.000	0.000
375	A	508	LYS	1	0.904	0.971	99.912	-3.136	-3.136	0.000	0.000	0.000	0.000
376	A	509	SER	0	0.006	0.003	95.513	0.040	0.040	0.000	0.000	0.000	0.000
377	A	510	GLU	-1	-0.867	-0.924	91.394	3.517	3.517	0.000	0.000	0.000	0.000
378	A	511	LEU	0	0.075	0.030	94.861	0.003	0.003	0.000	0.000	0.000	0.000
379	A	512	ILE	0	0.017	0.028	96.617	0.007	0.007	0.000	0.000	0.000	0.000
380	A	513	GLN	0	-0.026	-0.017	94.348	0.010	0.010	0.000	0.000	0.000	0.000
381	A	514	LEU	0	-0.007	-0.006	91.009	0.014	0.014	0.000	0.000	0.000	0.000
382	A	515	VAL	0	0.011	0.018	95.164	0.004	0.004	0.000	0.000	0.000	0.000
383	A	516	ALA	0	0.067	0.044	98.267	-0.012	-0.012	0.000	0.000	0.000	0.000
384	A	517	VAL	0	-0.017	0.001	93.461	-0.017	-0.017	0.000	0.000	0.000	0.000
385	A	518	THR	0	-0.079	-0.067	95.824	-0.012	-0.012	0.000	0.000	0.000	0.000
386	A	519	GLN	0	-0.048	-0.018	98.603	-0.058	-0.058	0.000	0.000	0.000	0.000
387	A	520	LYS	1	0.855	0.921	98.840	-3.260	-3.260	0.000	0.000	0.000	0.000
388	A	521	THR	0	0.027	0.006	103.541	0.003	0.003	0.000	0.000	0.000	0.000
389	A	522	ALA	0	0.014	0.023	103.704	-0.027	-0.027	0.000	0.000	0.000	0.000
390	A	523	GLU	-1	-0.829	-0.912	105.214	3.028	3.028	0.000	0.000	0.000	0.000
391	A	524	ARG	1	0.845	0.884	106.812	-2.914	-2.914	0.000	0.000	0.000	0.000
392	A	525	SER	0	0.032	0.012	108.715	-0.030	-0.030	0.000	0.000	0.000	0.000
393	A	526	TYR	0	0.039	0.029	103.626	-0.026	-0.026	0.000	0.000	0.000	0.000
394	A	527	ARG	1	0.794	0.870	107.878	-3.002	-3.002	0.000	0.000	0.000	0.000
395	A	528	GLU	-1	-0.795	-0.867	112.677	2.833	2.833	0.000	0.000	0.000	0.000
396	A	529	HIS	0	-0.066	-0.045	112.417	-0.028	-0.028	0.000	0.000	0.000	0.000
397	A	530	ILE	0	-0.022	-0.011	110.646	-0.019	-0.019	0.000	0.000	0.000	0.000
398	A	531	GLU	-1	-0.845	-0.907	114.958	2.679	2.679	0.000	0.000	0.000	0.000
399	A	532	GLN	0	-0.017	-0.015	117.902	-0.037	-0.037	0.000	0.000	0.000	0.000
400	A	533	GLN	0	-0.002	-0.007	115.572	-0.033	-0.033	0.000	0.000	0.000	0.000
401	A	534	ILE	0	0.038	0.025	117.888	-0.020	-0.020	0.000	0.000	0.000	0.000
402	A	535	GLN	0	-0.046	-0.033	120.807	-0.030	-0.030	0.000	0.000	0.000	0.000
403	A	536	THR	0	-0.072	-0.039	121.369	-0.028	-0.028	0.000	0.000	0.000	0.000
404	A	537	TYR	0	0.009	-0.009	121.767	-0.022	-0.022	0.000	0.000	0.000	0.000
405	A	538	GLN	0	0.013	0.010	123.580	-0.028	-0.028	0.000	0.000	0.000	0.000
406	A	539	ARG	1	0.932	0.978	124.164	-2.641	-2.641	0.000	0.000	0.000	0.000
407	A	540	SER	0	-0.042	-0.027	126.738	-0.024	-0.024	0.000	0.000	0.000	0.000
408	A	541	TRP	0	0.043	-0.003	128.014	-0.035	-0.035	0.000	0.000	0.000	0.000
409	A	542	LEU	0	-0.009	0.012	131.213	-0.023	-0.023	0.000	0.000	0.000	0.000
410	A	543	LYS	1	0.839	0.912	133.467	-2.445	-2.445	0.000	0.000	0.000	0.000
411	A	544	VAL	0	-0.027	-0.010	133.803	-0.021	-0.021	0.000	0.000	0.000	0.000
412	A	545	THR	0	0.050	-0.004	134.976	-0.017	-0.017	0.000	0.000	0.000	0.000
413	A	546	ASP	-1	-0.868	-0.922	137.407	2.365	2.365	0.000	0.000	0.000	0.000
414	A	547	TYR	0	-0.040	-0.015	139.215	-0.020	-0.020	0.000	0.000	0.000	0.000
415	A	548	ILE	0	-0.051	-0.010	139.291	-0.021	-0.021	0.000	0.000	0.000	0.000
416	A	549	ALA	0	0.054	0.042	139.791	-0.002	-0.002	0.000	0.000	0.000	0.000
417	A	550	GLU	-1	-0.745	-0.854	141.807	2.245	2.245	0.000	0.000	0.000	0.000
418	A	551	LYS	1	0.837	0.919	138.124	-2.376	-2.376	0.000	0.000	0.000	0.000
419	A	552	ASN	0	-0.056	-0.012	143.625	-0.018	-0.018	0.000	0.000	0.000	0.000
420	A	553	LEU	0	-0.010	-0.006	145.527	-0.014	-0.014	0.000	0.000	0.000	0.000
421	A	554	PRO	0	-0.046	-0.017	148.271	-0.003	-0.003	0.000	0.000	0.000	0.000
422	A	555	VAL	0	0.041	0.014	150.698	0.002	0.002	0.000	0.000	0.000	0.000
423	A	556	PHE	0	-0.034	-0.008	152.098	-0.002	-0.002	0.000	0.000	0.000	0.000
424	A	557	GLN	0	0.044	0.015	150.256	0.017	0.017	0.000	0.000	0.000	0.000
425	A	558	PRO	0	-0.006	0.002	154.965	-0.011	-0.011	0.000	0.000	0.000	0.000
426	A	559	GLY	0	0.072	0.017	157.781	0.010	0.010	0.000	0.000	0.000	0.000
427	A	560	VAL	0	-0.066	-0.021	160.254	-0.007	-0.007	0.000	0.000	0.000	0.000
428	A	561	LYN	0	0.067	0.033	162.469	-0.006	-0.006	0.000	0.000	0.000	0.000
429	A	562	LEU	0	-0.012	0.003	156.359	-0.001	-0.001	0.000	0.000	0.000	0.000
430	A	563	ARG	1	0.917	0.943	160.454	-2.031	-2.031	0.000	0.000	0.000	0.000
431	A	564	ASP	-1	-0.885	-0.953	159.654	2.048	2.048	0.000	0.000	0.000	0.000
432	A	565	LYS	1	0.932	0.960	157.447	-2.035	-2.035	0.000	0.000	0.000	0.000
433	A	566	GLU	-1	-0.817	-0.893	155.808	2.096	2.096	0.000	0.000	0.000	0.000
434	A	567	ARG	1	0.920	0.953	154.572	-2.024	-2.024	0.000	0.000	0.000	0.000
435	A	568	GLN	0	-0.076	-0.024	151.989	0.002	0.002	0.000	0.000	0.000	0.000
436	A	569	MET	0	0.035	0.032	150.862	0.022	0.022	0.000	0.000	0.000	0.000
437	A	570	ILE	0	0.079	0.026	149.966	0.017	0.017	0.000	0.000	0.000	0.000
438	A	571	LYS	1	0.850	0.938	149.155	-2.097	-2.097	0.000	0.000	0.000	0.000
439	A	572	GLU	-1	-0.873	-0.932	147.351	2.215	2.215	0.000	0.000	0.000	0.000
440	A	573	ARG	1	0.806	0.890	145.445	-2.204	-2.204	0.000	0.000	0.000	0.000
441	A	574	PHE	0	0.013	0.012	144.234	0.017	0.017	0.000	0.000	0.000	0.000
442	A	575	LYS	1	0.789	0.903	143.653	-2.238	-2.238	0.000	0.000	0.000	0.000
443	A	576	GLY	0	0.059	0.039	142.223	0.014	0.014	0.000	0.000	0.000	0.000
444	A	577	PHE	0	0.014	0.005	137.694	0.021	0.021	0.000	0.000	0.000	0.000
445	A	578	ASN	0	-0.060	-0.054	138.801	0.026	0.026	0.000	0.000	0.000	0.000
446	A	579	ASP	-1	-0.838	-0.935	138.625	2.323	2.323	0.000	0.000	0.000	0.000
447	A	580	GLY	0	0.031	0.023	136.299	0.019	0.019	0.000	0.000	0.000	0.000
448	A	581	LEU	0	0.002	-0.004	133.730	0.023	0.023	0.000	0.000	0.000	0.000
449	A	582	GLU	-1	-0.795	-0.864	133.597	2.370	2.370	0.000	0.000	0.000	0.000
450	A	583	GLU	-1	-0.839	-0.902	132.546	2.458	2.458	0.000	0.000	0.000	0.000
451	A	584	LEU	0	0.015	0.017	128.919	0.022	0.022	0.000	0.000	0.000	0.000
452	A	585	CYS	0	-0.034	-0.022	129.000	0.027	0.027	0.000	0.000	0.000	0.000
453	A	586	LYS	1	0.893	0.955	128.586	-2.465	-2.465	0.000	0.000	0.000	0.000
454	A	587	ILE	0	-0.020	-0.016	126.019	0.020	0.020	0.000	0.000	0.000	0.000
455	A	588	GLN	0	0.057	0.029	124.545	0.025	0.025	0.000	0.000	0.000	0.000
456	A	589	LYS	1	0.830	0.944	123.845	-2.545	-2.545	0.000	0.000	0.000	0.000
457	A	590	VAL	0	-0.034	-0.021	119.812	0.018	0.018	0.000	0.000	0.000	0.000
458	A	591	TRP	0	0.010	0.006	119.425	0.024	0.024	0.000	0.000	0.000	0.000
459	A	592	ALA	0	0.044	0.036	115.517	-0.009	-0.009	0.000	0.000	0.000	0.000
460	A	593	ILE	0	0.027	0.024	115.634	0.007	0.007	0.000	0.000	0.000	0.000
461	A	594	PRO	0	-0.035	-0.010	110.870	-0.008	-0.008	0.000	0.000	0.000	0.000
462	A	595	ASP	-1	-0.777	-0.864	111.063	2.924	2.924	0.000	0.000	0.000	0.000
463	A	596	THR	0	0.085	0.021	112.859	-0.014	-0.014	0.000	0.000	0.000	0.000
464	A	597	GLU	-1	-0.846	-0.903	113.598	2.781	2.781	0.000	0.000	0.000	0.000
465	A	598	GLN	0	-0.027	-0.019	114.078	-0.025	-0.025	0.000	0.000	0.000	0.000
466	A	599	ARG	1	0.798	0.896	115.679	-2.796	-2.796	0.000	0.000	0.000	0.000
467	A	600	ASP	-1	-0.837	-0.920	118.932	2.680	2.680	0.000	0.000	0.000	0.000
468	A	601	LYS	1	0.806	0.894	116.192	-2.822	-2.822	0.000	0.000	0.000	0.000
469	A	602	ILE	0	-0.012	-0.002	118.675	-0.026	-0.026	0.000	0.000	0.000	0.000
470	A	603	ARG	1	0.790	0.885	121.224	-2.697	-2.697	0.000	0.000	0.000	0.000
471	A	604	GLN	0	-0.040	-0.033	124.515	-0.031	-0.031	0.000	0.000	0.000	0.000
472	A	605	ALA	0	0.029	0.028	125.049	-0.025	-0.025	0.000	0.000	0.000	0.000
473	A	606	GLN	0	0.014	0.003	126.799	-0.008	-0.008	0.000	0.000	0.000	0.000
474	A	607	LYS	1	0.814	0.894	127.914	-2.574	-2.574	0.000	0.000	0.000	0.000
475	A	608	ASP	-1	-0.862	-0.930	129.109	2.490	2.490	0.000	0.000	0.000	0.000
476	A	609	ILE	0	-0.002	0.006	129.114	-0.025	-0.025	0.000	0.000	0.000	0.000
477	A	610	VAL	0	-0.011	-0.018	132.374	-0.026	-0.026	0.000	0.000	0.000	0.000
478	A	611	LYS	1	0.787	0.885	133.304	-2.447	-2.447	0.000	0.000	0.000	0.000
479	A	612	GLU	-1	-0.931	-0.946	135.945	2.360	2.360	0.000	0.000	0.000	0.000
480	A	613	THR	0	-0.002	-0.002	137.013	-0.023	-0.023	0.000	0.000	0.000	0.000
481	A	614	TYR	0	-0.030	-0.046	138.759	-0.027	-0.027	0.000	0.000	0.000	0.000
482	A	615	GLY	0	0.014	0.009	140.148	-0.020	-0.020	0.000	0.000	0.000	0.000
483	A	616	ALA	0	0.022	0.018	141.974	-0.023	-0.023	0.000	0.000	0.000	0.000
484	A	617	PHE	0	-0.030	-0.017	143.461	-0.024	-0.024	0.000	0.000	0.000	0.000
485	A	618	LEU	0	0.002	-0.008	143.689	-0.021	-0.021	0.000	0.000	0.000	0.000
486	A	619	HIS	0	-0.020	-0.007	146.013	-0.016	-0.016	0.000	0.000	0.000	0.000
487	A	620	ARG	1	0.779	0.855	145.112	-2.251	-2.251	0.000	0.000	0.000	0.000
488	A	621	TYR	0	-0.012	-0.022	148.258	-0.018	-0.018	0.000	0.000	0.000	0.000
489	A	622	GLY	0	-0.016	-0.014	149.428	-0.008	-0.008	0.000	0.000	0.000	0.000
490	A	623	SER	0	-0.068	-0.025	150.301	-0.015	-0.015	0.000	0.000	0.000	0.000
491	A	624	VAL	0	-0.006	0.013	153.006	-0.017	-0.017	0.000	0.000	0.000	0.000
492	A	625	PRO	0	0.051	0.025	155.149	0.007	0.007	0.000	0.000	0.000	0.000
493	A	626	PHE	0	0.024	0.000	150.503	-0.014	-0.014	0.000	0.000	0.000	0.000
494	A	627	THR	0	-0.047	-0.048	153.139	-0.006	-0.006	0.000	0.000	0.000	0.000
495	A	628	LYS	1	0.953	0.991	156.633	-2.011	-2.011	0.000	0.000	0.000	0.000
496	A	629	ASN	0	-0.011	-0.017	153.151	-0.007	-0.007	0.000	0.000	0.000	0.000
497	A	630	PRO	0	0.079	0.032	151.917	0.012	0.012	0.000	0.000	0.000	0.000
498	A	631	GLU	-1	-0.821	-0.893	148.352	2.171	2.171	0.000	0.000	0.000	0.000
499	A	632	LYS	1	0.910	0.969	147.438	-2.142	-2.142	0.000	0.000	0.000	0.000
500	A	633	TYR	0	-0.076	-0.056	147.502	0.003	0.003	0.000	0.000	0.000	0.000
501	A	634	ILE	0	0.028	0.026	146.084	0.015	0.015	0.000	0.000	0.000	0.000
502	A	635	LYS	1	0.802	0.901	141.083	-2.324	-2.324	0.000	0.000	0.000	0.000
503	A	636	TYR	0	-0.027	-0.035	138.412	0.013	0.013	0.000	0.000	0.000	0.000
504	A	637	ARG	1	0.973	1.000	139.278	-2.336	-2.336	0.000	0.000	0.000	0.000
505	A	638	VAL	0	0.093	0.026	138.034	0.014	0.014	0.000	0.000	0.000	0.000
506	A	639	GLU	-1	-0.850	-0.925	135.810	2.414	2.414	0.000	0.000	0.000	0.000
507	A	640	GLN	0	0.027	0.017	135.379	0.001	0.001	0.000	0.000	0.000	0.000
508	A	641	VAL	0	0.013	0.007	134.832	0.017	0.017	0.000	0.000	0.000	0.000
509	A	642	GLY	0	0.022	0.007	132.577	0.019	0.019	0.000	0.000	0.000	0.000
510	A	643	ASP	-1	-0.814	-0.908	130.925	2.463	2.463	0.000	0.000	0.000	0.000
511	A	644	MET	0	-0.130	-0.055	130.102	0.017	0.017	0.000	0.000	0.000	0.000
512	A	645	ILE	0	0.023	0.013	128.024	0.018	0.018	0.000	0.000	0.000	0.000
513	A	646	ASP	-1	-0.778	-0.878	126.420	2.580	2.580	0.000	0.000	0.000	0.000
514	A	647	ARG	1	0.806	0.884	125.282	-2.474	-2.474	0.000	0.000	0.000	0.000
515	A	648	LEU	0	-0.051	-0.009	124.999	0.008	0.008	0.000	0.000	0.000	0.000
516	A	649	PHE	0	0.017	0.005	119.878	0.010	0.010	0.000	0.000	0.000	0.000
517	A	650	ASP	-1	-0.753	-0.863	118.842	2.760	2.760	0.000	0.000	0.000	0.000
518	A	651	THR	0	-0.041	-0.008	118.057	-0.018	-0.018	0.000	0.000	0.000	0.000
519	A	652	SER	0	-0.025	0.006	119.779	0.007	0.007	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:85:ASP)