FMO DATABASE

FMODB ID: 4LJ4N

Calculation Name: 3CR8-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3CR8

Chain ID: A

ChEMBL ID:

UniProt ID: Q3SM86

Base Structure: X-ray

Registration Date: 2023-09-27

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	493
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-8925927.481875
FMO2-HF: Nuclear repulsion	8733358.772814
FMO2-HF: Total energy	-192568.70906
FMO2-MP2: Total energy	-193132.615184

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:3:ASN)

Summations of interaction energy for fragment #1(A:3:ASN)

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.
-22.342	-14.585	5.779	-5.199	-8.337	0.012

Interaction energy analysis for fragmet #1(A:3:ASN)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.036 / q_NPA : -0.001

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	5	LEU	0	0.010	0.005	3.046	-2.504	0.931	0.709	-2.099	-2.045	-0.003
4	A	6	ILE	0	-0.037	0.024	4.361	-0.703	-0.536	-0.001	-0.009	-0.156	0.000
5	A	7	GLU	-1	-0.839	-0.895	5.467	-2.314	-2.314	0.000	0.000	0.000	0.000
6	A	8	PRO	0	-0.009	-0.013	8.790	0.091	0.091	0.000	0.000	0.000	0.000
7	A	9	TYR	0	0.028	-0.012	11.874	-0.180	-0.180	0.000	0.000	0.000	0.000
8	A	10	GLY	0	-0.033	-0.004	13.373	0.069	0.069	0.000	0.000	0.000	0.000
9	A	11	GLY	0	-0.021	-0.022	12.985	0.016	0.016	0.000	0.000	0.000	0.000
10	A	12	THR	0	-0.081	-0.049	13.850	-0.076	-0.076	0.000	0.000	0.000	0.000
11	A	13	LEU	0	-0.018	-0.016	14.818	0.038	0.038	0.000	0.000	0.000	0.000
12	A	14	VAL	0	0.035	0.032	16.803	0.027	0.027	0.000	0.000	0.000	0.000
13	A	15	ASN	0	0.005	-0.005	20.283	0.034	0.034	0.000	0.000	0.000	0.000
14	A	16	LEU	0	-0.022	0.013	22.941	0.000	0.000	0.000	0.000	0.000	0.000
15	A	17	ILE	0	-0.029	-0.014	25.999	0.027	0.027	0.000	0.000	0.000	0.000
16	A	18	ASP	-1	-0.864	-0.922	27.392	-0.225	-0.225	0.000	0.000	0.000	0.000
17	A	19	PRO	0	-0.056	-0.043	28.487	0.017	0.017	0.000	0.000	0.000	0.000
18	A	20	GLU	-1	-0.869	-0.910	31.706	-0.150	-0.150	0.000	0.000	0.000	0.000
19	A	21	LYS	1	0.886	0.939	32.088	0.198	0.198	0.000	0.000	0.000	0.000
20	A	22	ARG	1	0.927	0.961	33.166	0.100	0.100	0.000	0.000	0.000	0.000
21	A	23	GLU	-1	-0.907	-0.970	35.359	-0.074	-0.074	0.000	0.000	0.000	0.000
22	A	24	ALA	0	-0.006	-0.002	38.442	0.006	0.006	0.000	0.000	0.000	0.000
23	A	25	LEU	0	0.010	0.017	33.919	0.005	0.005	0.000	0.000	0.000	0.000
24	A	26	LYS	1	0.915	0.951	36.236	0.072	0.072	0.000	0.000	0.000	0.000
25	A	27	HIS	0	-0.009	0.006	39.927	0.008	0.008	0.000	0.000	0.000	0.000
26	A	28	GLU	-1	-0.830	-0.913	40.477	-0.102	-0.102	0.000	0.000	0.000	0.000
27	A	29	ALA	0	0.026	0.005	40.071	0.004	0.004	0.000	0.000	0.000	0.000
28	A	30	LEU	0	-0.030	-0.008	42.106	0.005	0.005	0.000	0.000	0.000	0.000
29	A	31	SER	0	-0.123	-0.047	45.424	0.004	0.004	0.000	0.000	0.000	0.000
30	A	32	LEU	0	-0.031	-0.008	41.380	-0.002	-0.002	0.000	0.000	0.000	0.000
31	A	33	PRO	0	-0.026	0.001	43.799	0.006	0.006	0.000	0.000	0.000	0.000
32	A	34	SER	0	-0.009	-0.027	41.834	-0.004	-0.004	0.000	0.000	0.000	0.000
33	A	35	LEU	0	-0.066	-0.005	38.053	0.004	0.004	0.000	0.000	0.000	0.000
34	A	36	ASP	-1	-0.816	-0.907	39.111	-0.026	-0.026	0.000	0.000	0.000	0.000
35	A	37	LEU	0	-0.090	-0.063	33.098	0.002	0.002	0.000	0.000	0.000	0.000
36	A	38	ASP	-1	-0.830	-0.914	35.024	0.006	0.006	0.000	0.000	0.000	0.000
37	A	39	TRP	0	0.088	0.032	29.804	-0.002	-0.002	0.000	0.000	0.000	0.000
38	A	40	GLN	0	-0.024	-0.018	30.645	-0.003	-0.003	0.000	0.000	0.000	0.000
39	A	41	GLN	0	0.039	0.023	29.835	-0.017	-0.017	0.000	0.000	0.000	0.000
40	A	42	GLN	0	0.052	0.024	30.303	-0.013	-0.013	0.000	0.000	0.000	0.000
41	A	43	CYS	0	-0.066	-0.001	26.718	0.000	0.000	0.000	0.000	0.000	0.000
42	A	44	GLU	-1	-0.760	-0.826	25.247	-0.063	-0.063	0.000	0.000	0.000	0.000
43	A	45	LEU	0	-0.021	-0.018	26.058	-0.024	-0.024	0.000	0.000	0.000	0.000
44	A	46	GLU	-1	-0.882	-0.938	24.663	-0.027	-0.027	0.000	0.000	0.000	0.000
45	A	47	MET	0	-0.051	-0.034	20.466	-0.016	-0.016	0.000	0.000	0.000	0.000
46	A	48	LEU	0	-0.021	-0.014	21.878	-0.038	-0.038	0.000	0.000	0.000	0.000
47	A	49	MET	0	-0.066	-0.036	23.417	-0.031	-0.031	0.000	0.000	0.000	0.000
48	A	50	THR	0	-0.018	-0.009	20.567	-0.025	-0.025	0.000	0.000	0.000	0.000
49	A	51	GLY	0	0.059	0.049	18.899	-0.021	-0.021	0.000	0.000	0.000	0.000
50	A	52	ALA	0	-0.038	-0.016	17.135	-0.065	-0.065	0.000	0.000	0.000	0.000
51	A	53	TYR	0	-0.116	-0.116	17.356	-0.009	-0.009	0.000	0.000	0.000	0.000
52	A	54	SER	0	0.023	0.021	16.291	0.001	0.001	0.000	0.000	0.000	0.000
53	A	55	PRO	0	0.025	-0.012	17.069	-0.040	-0.040	0.000	0.000	0.000	0.000
54	A	56	LEU	0	-0.024	-0.021	19.594	0.023	0.023	0.000	0.000	0.000	0.000
55	A	57	THR	0	0.062	0.016	22.705	-0.015	-0.015	0.000	0.000	0.000	0.000
56	A	58	GLY	0	0.037	0.019	25.361	0.014	0.014	0.000	0.000	0.000	0.000
57	A	59	PHE	0	-0.037	0.004	27.473	-0.007	-0.007	0.000	0.000	0.000	0.000
58	A	60	MET	0	0.004	0.019	24.854	0.005	0.005	0.000	0.000	0.000	0.000
59	A	61	THR	0	0.058	0.030	29.986	0.018	0.018	0.000	0.000	0.000	0.000
60	A	62	ARG	1	1.025	1.013	32.888	0.069	0.069	0.000	0.000	0.000	0.000
61	A	63	ALA	0	-0.022	-0.013	34.600	0.004	0.004	0.000	0.000	0.000	0.000
62	A	64	GLN	0	0.067	0.021	29.307	0.009	0.009	0.000	0.000	0.000	0.000
63	A	65	CYS	0	-0.028	-0.010	29.576	-0.006	-0.006	0.000	0.000	0.000	0.000
64	A	66	ALA	0	0.021	0.013	30.651	0.005	0.005	0.000	0.000	0.000	0.000
65	A	67	ARG	1	0.899	0.948	28.498	0.197	0.197	0.000	0.000	0.000	0.000
66	A	68	VAL	0	0.014	0.011	25.443	-0.008	-0.008	0.000	0.000	0.000	0.000
67	A	69	GLU	-1	-1.000	-1.003	27.418	-0.048	-0.048	0.000	0.000	0.000	0.000
68	A	70	SER	0	-0.081	-0.031	29.582	0.014	0.014	0.000	0.000	0.000	0.000
69	A	71	ALA	0	-0.051	-0.034	27.736	0.005	0.005	0.000	0.000	0.000	0.000
70	A	72	GLN	0	-0.039	-0.002	23.243	-0.022	-0.022	0.000	0.000	0.000	0.000
71	A	73	GLN	0	-0.009	-0.002	23.274	-0.016	-0.016	0.000	0.000	0.000	0.000
72	A	74	LEU	0	0.006	0.010	21.500	0.028	0.028	0.000	0.000	0.000	0.000
73	A	75	ASP	-1	-0.893	-0.960	25.112	-0.212	-0.212	0.000	0.000	0.000	0.000
74	A	76	ASP	-1	-0.948	-0.967	22.562	-0.403	-0.403	0.000	0.000	0.000	0.000
75	A	77	GLY	0	-0.046	-0.021	24.505	-0.010	-0.010	0.000	0.000	0.000	0.000
76	A	78	SER	0	-0.014	-0.015	19.409	0.008	0.008	0.000	0.000	0.000	0.000
77	A	79	PHE	0	0.037	0.016	17.346	0.054	0.054	0.000	0.000	0.000	0.000
78	A	80	TRP	0	0.008	-0.008	18.552	-0.049	-0.049	0.000	0.000	0.000	0.000
79	A	81	PRO	0	-0.037	0.010	19.177	0.033	0.033	0.000	0.000	0.000	0.000
80	A	82	SER	0	0.031	-0.024	21.983	0.035	0.035	0.000	0.000	0.000	0.000
81	A	83	PRO	0	0.012	0.014	24.544	-0.024	-0.024	0.000	0.000	0.000	0.000
82	A	84	ILE	0	0.007	0.016	23.011	0.016	0.016	0.000	0.000	0.000	0.000
83	A	85	THR	0	-0.014	-0.023	26.829	-0.015	-0.015	0.000	0.000	0.000	0.000
84	A	86	LEU	0	0.022	0.036	30.394	0.012	0.012	0.000	0.000	0.000	0.000
85	A	87	THR	0	-0.042	-0.033	32.709	0.004	0.004	0.000	0.000	0.000	0.000
86	A	88	SER	0	0.110	0.016	35.822	0.002	0.002	0.000	0.000	0.000	0.000
87	A	89	ARG	1	0.976	0.992	38.924	-0.004	-0.004	0.000	0.000	0.000	0.000
88	A	90	ASP	-1	-0.825	-0.905	42.148	-0.022	-0.022	0.000	0.000	0.000	0.000
89	A	91	ARG	1	0.867	0.900	44.262	0.027	0.027	0.000	0.000	0.000	0.000
90	A	92	ALA	0	-0.070	-0.018	46.293	-0.003	-0.003	0.000	0.000	0.000	0.000
91	A	93	LEU	0	0.001	-0.016	40.743	-0.005	-0.005	0.000	0.000	0.000	0.000
92	A	94	ALA	0	-0.071	-0.034	44.614	-0.004	-0.004	0.000	0.000	0.000	0.000
93	A	95	ASP	-1	-0.915	-0.944	46.949	-0.043	-0.043	0.000	0.000	0.000	0.000
94	A	96	ARG	1	0.921	0.975	42.912	0.056	0.056	0.000	0.000	0.000	0.000
95	A	97	ARG	1	0.895	0.916	43.633	0.063	0.063	0.000	0.000	0.000	0.000
96	A	98	PRO	0	0.058	0.019	40.534	-0.001	-0.001	0.000	0.000	0.000	0.000
97	A	99	GLY	0	-0.037	-0.011	40.257	0.004	0.004	0.000	0.000	0.000	0.000
98	A	100	GLU	-1	-0.892	-0.930	41.720	-0.069	-0.069	0.000	0.000	0.000	0.000
99	A	101	ARG	1	0.796	0.883	36.691	0.120	0.120	0.000	0.000	0.000	0.000
100	A	102	LEU	0	-0.025	-0.018	38.615	0.008	0.008	0.000	0.000	0.000	0.000
101	A	103	ALA	0	0.010	0.015	38.158	-0.006	-0.006	0.000	0.000	0.000	0.000
102	A	104	LEU	0	-0.021	-0.023	33.248	0.007	0.007	0.000	0.000	0.000	0.000
103	A	105	ARG	1	0.898	0.939	36.320	0.032	0.032	0.000	0.000	0.000	0.000
104	A	106	ASP	-1	-0.837	-0.897	35.414	-0.011	-0.011	0.000	0.000	0.000	0.000
105	A	107	GLY	0	0.050	0.015	36.786	-0.002	-0.002	0.000	0.000	0.000	0.000
106	A	108	GLU	-1	-0.971	-0.979	39.524	0.015	0.015	0.000	0.000	0.000	0.000
107	A	109	GLY	0	-0.054	-0.021	40.988	-0.002	-0.002	0.000	0.000	0.000	0.000
108	A	110	TYR	0	-0.044	-0.018	34.409	-0.007	-0.007	0.000	0.000	0.000	0.000
109	A	111	MET	0	-0.047	-0.020	35.845	-0.001	-0.001	0.000	0.000	0.000	0.000
110	A	112	LEU	0	-0.025	-0.019	32.164	-0.001	-0.001	0.000	0.000	0.000	0.000
111	A	113	ALA	0	0.068	0.021	31.772	-0.013	-0.013	0.000	0.000	0.000	0.000
112	A	114	ILE	0	-0.021	0.019	33.911	0.012	0.012	0.000	0.000	0.000	0.000
113	A	115	LEU	0	-0.027	0.006	33.168	-0.011	-0.011	0.000	0.000	0.000	0.000
114	A	116	THR	0	0.012	-0.005	34.843	0.010	0.010	0.000	0.000	0.000	0.000
115	A	117	LEU	0	-0.031	0.001	35.889	-0.006	-0.006	0.000	0.000	0.000	0.000
116	A	118	SER	0	0.033	0.005	33.892	-0.002	-0.002	0.000	0.000	0.000	0.000
117	A	119	ASP	-1	-0.900	-0.962	36.665	-0.092	-0.092	0.000	0.000	0.000	0.000
118	A	120	VAL	0	-0.012	-0.008	37.938	0.002	0.002	0.000	0.000	0.000	0.000
119	A	121	TRP	0	-0.037	-0.008	34.309	0.001	0.001	0.000	0.000	0.000	0.000
120	A	122	LYS	1	0.856	0.925	40.466	0.026	0.026	0.000	0.000	0.000	0.000
121	A	123	ASP	-1	-0.902	-0.948	38.870	-0.034	-0.034	0.000	0.000	0.000	0.000
122	A	124	GLY	0	0.008	0.015	41.191	0.004	0.004	0.000	0.000	0.000	0.000
123	A	125	GLU	-1	-0.885	-0.935	39.937	-0.001	-0.001	0.000	0.000	0.000	0.000
124	A	126	ARG	1	0.816	0.895	36.380	0.001	0.001	0.000	0.000	0.000	0.000
125	A	127	TRP	0	0.046	0.010	40.373	0.003	0.003	0.000	0.000	0.000	0.000
126	A	128	HIS	0	0.038	0.019	34.427	-0.004	-0.004	0.000	0.000	0.000	0.000
127	A	129	LEU	0	-0.036	-0.022	35.387	-0.001	-0.001	0.000	0.000	0.000	0.000
128	A	130	ALA	0	0.037	0.024	33.216	-0.003	-0.003	0.000	0.000	0.000	0.000
129	A	131	GLY	0	0.012	0.014	32.437	0.007	0.007	0.000	0.000	0.000	0.000
130	A	132	GLU	-1	-0.904	-0.957	29.080	-0.232	-0.232	0.000	0.000	0.000	0.000
131	A	133	VAL	0	-0.007	-0.011	29.061	0.019	0.019	0.000	0.000	0.000	0.000
132	A	134	GLU	-1	-0.866	-0.919	29.928	-0.175	-0.175	0.000	0.000	0.000	0.000
133	A	135	GLY	0	0.040	0.001	30.001	0.017	0.017	0.000	0.000	0.000	0.000
134	A	136	ALA	0	-0.082	-0.044	30.989	-0.007	-0.007	0.000	0.000	0.000	0.000
135	A	137	ALA	0	-0.075	-0.051	31.557	0.000	0.000	0.000	0.000	0.000	0.000
136	A	138	LEU	0	0.038	0.014	25.632	-0.005	-0.005	0.000	0.000	0.000	0.000
137	A	139	PRO	0	-0.007	-0.005	28.585	0.006	0.006	0.000	0.000	0.000	0.000
138	A	140	PRO	0	-0.002	0.011	30.508	0.004	0.004	0.000	0.000	0.000	0.000
139	A	141	HIS	0	0.008	-0.002	27.764	0.018	0.018	0.000	0.000	0.000	0.000
140	A	142	PRO	0	-0.031	-0.016	31.012	0.004	0.004	0.000	0.000	0.000	0.000
141	A	143	ASP	-1	-0.815	-0.878	30.849	0.101	0.101	0.000	0.000	0.000	0.000
142	A	144	PHE	0	-0.016	-0.034	27.059	0.005	0.005	0.000	0.000	0.000	0.000
143	A	145	VAL	0	0.068	0.037	26.714	0.009	0.009	0.000	0.000	0.000	0.000
144	A	146	SER	0	-0.015	-0.009	25.555	-0.004	-0.004	0.000	0.000	0.000	0.000
145	A	147	LEU	0	-0.047	-0.029	22.701	0.009	0.009	0.000	0.000	0.000	0.000
146	A	148	ARG	1	0.879	0.953	21.946	-0.059	-0.059	0.000	0.000	0.000	0.000
147	A	149	ALA	0	0.038	0.028	18.521	-0.010	-0.010	0.000	0.000	0.000	0.000
148	A	150	THR	0	0.067	0.035	19.803	-0.012	-0.012	0.000	0.000	0.000	0.000
149	A	151	PRO	0	0.033	0.012	15.298	0.023	0.023	0.000	0.000	0.000	0.000
150	A	152	ALA	0	0.026	0.007	15.162	-0.029	-0.029	0.000	0.000	0.000	0.000
151	A	153	GLU	-1	-0.887	-0.944	16.624	-0.042	-0.042	0.000	0.000	0.000	0.000
152	A	154	LEU	0	-0.037	-0.025	13.598	0.053	0.053	0.000	0.000	0.000	0.000
153	A	155	ARG	1	0.849	0.919	9.035	1.226	1.226	0.000	0.000	0.000	0.000
154	A	156	ALA	0	0.006	0.009	12.890	0.001	0.001	0.000	0.000	0.000	0.000
155	A	157	LEU	0	-0.027	-0.016	15.611	0.028	0.028	0.000	0.000	0.000	0.000
156	A	158	PHE	0	-0.009	-0.016	10.280	0.151	0.151	0.000	0.000	0.000	0.000
157	A	159	VAL	0	0.025	0.016	11.323	0.135	0.135	0.000	0.000	0.000	0.000
158	A	160	ARG	1	0.897	0.962	12.926	-0.032	-0.032	0.000	0.000	0.000	0.000
159	A	161	ARG	1	0.778	0.883	13.595	-0.729	-0.729	0.000	0.000	0.000	0.000
160	A	162	GLY	0	0.024	0.025	10.749	0.152	0.152	0.000	0.000	0.000	0.000
161	A	163	TRP	0	-0.037	-0.017	8.604	0.335	0.335	0.000	0.000	0.000	0.000
162	A	164	ARG	1	0.877	0.926	2.424	-0.908	-0.162	2.473	-1.233	-1.986	-0.005
163	A	165	ARG	1	0.951	0.999	2.572	-22.165	-19.268	2.589	-1.673	-3.813	0.020
164	A	166	ILE	0	-0.003	-0.009	4.373	-1.421	-1.238	0.002	-0.054	-0.131	0.000
165	A	167	ILE	0	0.031	0.038	7.433	-0.501	-0.501	0.000	0.000	0.000	0.000
166	A	168	ALA	0	0.008	-0.002	9.940	-0.197	-0.197	0.000	0.000	0.000	0.000
167	A	169	TRP	0	0.030	0.006	12.582	-0.007	-0.007	0.000	0.000	0.000	0.000
168	A	170	GLN	0	0.004	-0.020	14.784	-0.055	-0.055	0.000	0.000	0.000	0.000
169	A	171	ALA	0	-0.043	-0.005	18.344	-0.043	-0.043	0.000	0.000	0.000	0.000
170	A	172	ARG	1	1.048	1.035	21.273	-0.323	-0.323	0.000	0.000	0.000	0.000
171	A	173	GLN	0	-0.017	-0.012	24.943	-0.044	-0.044	0.000	0.000	0.000	0.000
172	A	174	PRO	0	0.020	0.014	25.646	0.033	0.033	0.000	0.000	0.000	0.000
173	A	175	MET	0	-0.004	0.018	20.198	0.015	0.015	0.000	0.000	0.000	0.000
174	A	176	HIS	0	0.027	0.036	25.804	-0.012	-0.012	0.000	0.000	0.000	0.000
175	A	177	ARG	1	0.920	0.964	25.666	-0.365	-0.365	0.000	0.000	0.000	0.000
176	A	178	ALA	0	0.054	0.044	25.085	0.039	0.039	0.000	0.000	0.000	0.000
177	A	179	GLN	0	0.028	0.029	22.289	0.060	0.060	0.000	0.000	0.000	0.000
178	A	180	TYR	0	-0.026	-0.025	20.838	0.076	0.076	0.000	0.000	0.000	0.000
179	A	181	GLU	-1	-0.806	-0.916	20.456	0.633	0.633	0.000	0.000	0.000	0.000
180	A	182	PHE	0	0.027	0.002	17.153	0.076	0.076	0.000	0.000	0.000	0.000
181	A	183	CYS	0	-0.019	-0.004	16.469	0.120	0.120	0.000	0.000	0.000	0.000
182	A	184	LEU	0	0.001	0.008	15.456	0.217	0.217	0.000	0.000	0.000	0.000
183	A	185	LYS	1	0.969	0.986	15.729	-0.755	-0.755	0.000	0.000	0.000	0.000
184	A	186	SER	0	0.023	0.013	13.369	0.141	0.141	0.000	0.000	0.000	0.000
185	A	187	ALA	0	0.018	-0.013	11.112	0.390	0.390	0.000	0.000	0.000	0.000
186	A	188	ILE	0	-0.045	-0.014	10.830	0.502	0.502	0.000	0.000	0.000	0.000
187	A	189	GLU	-1	-0.969	-0.973	11.996	1.581	1.581	0.000	0.000	0.000	0.000
188	A	190	ASN	0	-0.105	-0.057	7.756	0.167	0.167	0.000	0.000	0.000	0.000
189	A	191	GLU	-1	-0.938	-0.970	6.805	5.284	5.284	0.000	0.000	0.000	0.000
190	A	192	ALA	0	-0.077	-0.039	6.629	2.170	2.170	0.000	0.000	0.000	0.000
191	A	193	ASN	0	-0.049	-0.020	7.875	-1.574	-1.574	0.000	0.000	0.000	0.000
192	A	194	LEU	0	0.003	-0.004	10.149	0.092	0.092	0.000	0.000	0.000	0.000
193	A	195	LEU	0	0.010	-0.002	12.569	-0.181	-0.181	0.000	0.000	0.000	0.000
194	A	196	LEU	0	-0.061	-0.035	14.097	-0.045	-0.045	0.000	0.000	0.000	0.000
195	A	197	HIS	0	0.034	-0.006	15.442	-0.009	-0.009	0.000	0.000	0.000	0.000
196	A	198	PRO	0	-0.015	-0.011	18.119	-0.025	-0.025	0.000	0.000	0.000	0.000
197	A	199	GLN	0	0.010	-0.023	20.594	-0.014	-0.014	0.000	0.000	0.000	0.000
198	A	200	VAL	0	-0.038	-0.041	23.211	0.007	0.007	0.000	0.000	0.000	0.000
199	A	201	GLY	0	-0.024	0.010	25.972	-0.011	-0.011	0.000	0.000	0.000	0.000
200	A	202	GLY	0	-0.005	-0.020	28.031	0.008	0.008	0.000	0.000	0.000	0.000
201	A	203	ASP	-1	-0.817	-0.908	31.780	0.032	0.032	0.000	0.000	0.000	0.000
202	A	204	ILE	0	0.011	-0.011	34.912	0.011	0.011	0.000	0.000	0.000	0.000
203	A	205	THR	0	-0.027	-0.044	37.028	0.006	0.006	0.000	0.000	0.000	0.000
204	A	206	GLU	-1	-0.957	-0.963	36.365	0.042	0.042	0.000	0.000	0.000	0.000
205	A	207	ALA	0	0.000	-0.012	33.847	0.005	0.005	0.000	0.000	0.000	0.000
206	A	208	PRO	0	-0.042	0.031	33.732	0.011	0.011	0.000	0.000	0.000	0.000
207	A	209	ALA	0	-0.017	-0.014	33.191	0.008	0.008	0.000	0.000	0.000	0.000
208	A	210	TYR	0	-0.025	-0.039	28.633	0.021	0.021	0.000	0.000	0.000	0.000
209	A	211	PHE	0	0.031	0.018	29.697	0.023	0.023	0.000	0.000	0.000	0.000
210	A	212	GLY	0	0.001	0.002	31.298	0.014	0.014	0.000	0.000	0.000	0.000
211	A	213	LEU	0	0.013	0.016	25.660	0.022	0.022	0.000	0.000	0.000	0.000
212	A	214	VAL	0	0.062	0.028	26.133	0.032	0.032	0.000	0.000	0.000	0.000
213	A	215	ARG	1	0.904	0.955	27.618	-0.149	-0.149	0.000	0.000	0.000	0.000
214	A	216	SER	0	-0.069	-0.041	28.325	0.019	0.019	0.000	0.000	0.000	0.000
215	A	217	PHE	0	0.026	-0.004	21.510	0.030	0.030	0.000	0.000	0.000	0.000
216	A	218	LEU	0	-0.053	-0.029	25.662	0.030	0.030	0.000	0.000	0.000	0.000
217	A	219	ALA	0	-0.056	-0.015	27.278	0.007	0.007	0.000	0.000	0.000	0.000
218	A	220	ILE	0	0.031	0.010	24.125	0.002	0.002	0.000	0.000	0.000	0.000
219	A	221	ARG	1	0.955	0.985	22.136	-0.343	-0.343	0.000	0.000	0.000	0.000
220	A	222	ASP	-1	-0.896	-0.954	23.230	0.438	0.438	0.000	0.000	0.000	0.000
221	A	223	ARG	1	0.766	0.878	24.827	-0.391	-0.391	0.000	0.000	0.000	0.000
222	A	224	PHE	0	-0.007	0.000	18.753	0.044	0.044	0.000	0.000	0.000	0.000
223	A	225	PRO	0	0.039	0.028	17.556	-0.055	-0.055	0.000	0.000	0.000	0.000
224	A	226	ALA	0	0.090	0.041	18.338	0.069	0.069	0.000	0.000	0.000	0.000
225	A	227	ALA	0	-0.054	-0.032	15.474	0.001	0.001	0.000	0.000	0.000	0.000
226	A	228	THR	0	0.035	0.022	12.875	0.058	0.058	0.000	0.000	0.000	0.000
227	A	229	THR	0	0.023	0.017	13.672	0.229	0.229	0.000	0.000	0.000	0.000
228	A	230	GLN	0	-0.029	-0.008	14.709	-0.133	-0.133	0.000	0.000	0.000	0.000
229	A	231	LEU	0	-0.057	-0.010	16.769	0.036	0.036	0.000	0.000	0.000	0.000
230	A	232	SER	0	-0.037	-0.019	17.755	-0.048	-0.048	0.000	0.000	0.000	0.000
231	A	233	LEU	0	-0.004	-0.002	19.576	0.030	0.030	0.000	0.000	0.000	0.000
232	A	234	LEU	0	0.008	0.013	18.218	-0.027	-0.027	0.000	0.000	0.000	0.000
233	A	235	PRO	0	0.023	0.009	20.779	0.016	0.016	0.000	0.000	0.000	0.000
234	A	236	ALA	0	0.058	0.003	22.830	-0.026	-0.026	0.000	0.000	0.000	0.000
235	A	237	PRO	0	0.031	0.043	24.868	0.025	0.025	0.000	0.000	0.000	0.000
236	A	238	PRO	0	-0.042	-0.034	24.381	0.001	0.001	0.000	0.000	0.000	0.000
237	A	239	PRO	0	-0.030	-0.003	22.625	-0.014	-0.014	0.000	0.000	0.000	0.000
238	A	240	GLU	-1	-0.866	-0.943	25.737	0.158	0.158	0.000	0.000	0.000	0.000
239	A	241	ALA	0	-0.080	-0.030	25.045	-0.009	-0.009	0.000	0.000	0.000	0.000
240	A	242	SER	0	0.092	0.026	24.386	-0.017	-0.017	0.000	0.000	0.000	0.000
241	A	243	GLY	0	0.036	0.012	22.206	0.026	0.026	0.000	0.000	0.000	0.000
242	A	244	ARG	1	0.960	0.989	21.092	-0.024	-0.024	0.000	0.000	0.000	0.000
243	A	245	ALA	0	0.063	0.019	21.043	-0.015	-0.015	0.000	0.000	0.000	0.000
244	A	246	LEU	0	-0.089	-0.024	16.980	-0.002	-0.002	0.000	0.000	0.000	0.000
245	A	247	LEU	0	0.073	0.015	16.512	0.020	0.020	0.000	0.000	0.000	0.000
246	A	248	LEU	0	0.039	0.027	16.728	-0.056	-0.056	0.000	0.000	0.000	0.000
247	A	249	ARG	1	0.911	0.968	16.938	-0.306	-0.306	0.000	0.000	0.000	0.000
248	A	250	ALA	0	0.038	0.019	13.066	0.020	0.020	0.000	0.000	0.000	0.000
249	A	251	ILE	0	0.016	0.020	12.283	-0.095	-0.095	0.000	0.000	0.000	0.000
250	A	252	VAL	0	0.036	0.020	13.623	-0.089	-0.089	0.000	0.000	0.000	0.000
251	A	253	ALA	0	-0.062	-0.037	11.462	0.003	0.003	0.000	0.000	0.000	0.000
252	A	254	ARG	1	0.841	0.923	8.677	1.763	1.763	0.000	0.000	0.000	0.000
253	A	255	ASN	0	-0.043	-0.040	10.084	-0.336	-0.336	0.000	0.000	0.000	0.000
254	A	256	PHE	0	-0.026	-0.016	12.629	-0.022	-0.022	0.000	0.000	0.000	0.000
255	A	257	GLY	0	-0.013	0.002	8.738	0.108	0.108	0.000	0.000	0.000	0.000
256	A	258	CYS	0	-0.074	-0.025	6.967	0.056	0.056	0.000	0.000	0.000	0.000
257	A	259	SER	0	0.045	0.016	3.004	-0.136	0.193	0.007	-0.131	-0.206	0.000
258	A	260	LEU	0	0.006	0.003	5.595	0.562	0.562	0.000	0.000	0.000	0.000
259	A	261	LEU	0	-0.031	-0.021	8.550	-0.175	-0.175	0.000	0.000	0.000	0.000
260	A	262	ILE	0	0.013	0.032	12.250	0.011	0.011	0.000	0.000	0.000	0.000
261	A	263	ALA	0	-0.052	-0.026	15.325	-0.115	-0.115	0.000	0.000	0.000	0.000
262	A	286	ASP	-1	-0.849	-0.779	18.216	0.391	0.391	0.000	0.000	0.000	0.000
263	A	287	PRO	0	0.088	-0.067	19.750	-0.040	-0.040	0.000	0.000	0.000	0.000
264	A	288	SER	0	0.063	-0.042	19.494	-0.006	-0.006	0.000	0.000	0.000	0.000
265	A	289	VAL	0	-0.202	-0.101	17.843	-0.051	-0.051	0.000	0.000	0.000	0.000
266	A	290	ALA	0	0.030	-0.021	15.401	-0.048	-0.048	0.000	0.000	0.000	0.000
267	A	291	GLU	-1	-0.913	-0.947	14.995	0.081	0.081	0.000	0.000	0.000	0.000
268	A	292	ARG	0	-0.001	0.015	16.589	-0.096	-0.096	0.000	0.000	0.000	0.000
269	A	293	ALA	0	-0.050	-0.019	13.227	-0.096	-0.096	0.000	0.000	0.000	0.000
270	A	294	GLU	-1	-0.876	-0.958	9.719	0.504	0.504	0.000	0.000	0.000	0.000
271	A	295	LYN	0	-0.020	0.001	10.725	-0.250	-0.250	0.000	0.000	0.000	0.000
272	A	296	ILE	0	-0.107	-0.030	11.505	-0.186	-0.186	0.000	0.000	0.000	0.000
273	A	297	GLY	0	0.024	0.017	8.152	-0.303	-0.303	0.000	0.000	0.000	0.000
274	A	298	VAL	0	-0.072	-0.032	6.658	-0.234	-0.234	0.000	0.000	0.000	0.000
275	A	299	ARG	1	0.959	0.982	6.887	-2.365	-2.365	0.000	0.000	0.000	0.000
276	A	300	LEU	0	-0.018	0.007	9.742	0.210	0.210	0.000	0.000	0.000	0.000
277	A	301	ILE	0	0.004	0.019	12.124	-0.031	-0.031	0.000	0.000	0.000	0.000
278	A	302	ALA	0	0.056	0.008	14.655	-0.069	-0.069	0.000	0.000	0.000	0.000
279	A	303	TYR	0	-0.068	-0.058	18.356	0.061	0.061	0.000	0.000	0.000	0.000
280	A	304	PRO	0	0.018	0.025	20.139	-0.071	-0.071	0.000	0.000	0.000	0.000
281	A	305	ARG	1	0.904	0.943	23.189	-0.387	-0.387	0.000	0.000	0.000	0.000
282	A	306	MET	0	-0.015	0.027	22.523	0.020	0.020	0.000	0.000	0.000	0.000
283	A	307	VAL	0	-0.007	-0.003	26.270	-0.045	-0.045	0.000	0.000	0.000	0.000
284	A	308	TYR	0	0.024	0.012	28.593	0.032	0.032	0.000	0.000	0.000	0.000
285	A	309	VAL	0	0.018	-0.003	28.984	-0.031	-0.031	0.000	0.000	0.000	0.000
286	A	310	GLU	-1	-0.894	-0.942	31.658	0.266	0.266	0.000	0.000	0.000	0.000
287	A	311	ASP	-1	-0.918	-0.973	33.998	0.284	0.284	0.000	0.000	0.000	0.000
288	A	312	ARG	1	0.824	0.896	26.120	-0.482	-0.482	0.000	0.000	0.000	0.000
289	A	313	ALA	0	-0.010	0.021	29.970	0.021	0.021	0.000	0.000	0.000	0.000
290	A	314	GLU	-1	-0.906	-0.955	25.802	0.594	0.594	0.000	0.000	0.000	0.000
291	A	315	HIS	0	-0.106	-0.074	25.313	-0.054	-0.054	0.000	0.000	0.000	0.000
292	A	316	LEU	0	-0.009	0.007	24.068	0.051	0.051	0.000	0.000	0.000	0.000
293	A	317	PRO	0	0.041	-0.001	21.235	-0.044	-0.044	0.000	0.000	0.000	0.000
294	A	318	GLU	-1	-0.942	-0.977	24.318	0.316	0.316	0.000	0.000	0.000	0.000
295	A	319	ALA	0	-0.042	-0.027	25.268	-0.021	-0.021	0.000	0.000	0.000	0.000
296	A	320	GLU	-1	-0.940	-0.977	20.881	0.753	0.753	0.000	0.000	0.000	0.000
297	A	321	ALA	0	-0.048	-0.004	25.798	-0.002	-0.002	0.000	0.000	0.000	0.000
298	A	322	PRO	0	0.037	0.017	28.974	-0.016	-0.016	0.000	0.000	0.000	0.000
299	A	323	GLN	0	-0.007	-0.017	31.454	-0.028	-0.028	0.000	0.000	0.000	0.000
300	A	324	GLY	0	-0.055	-0.025	34.447	-0.007	-0.007	0.000	0.000	0.000	0.000
301	A	325	ALA	0	0.027	0.030	33.740	-0.009	-0.009	0.000	0.000	0.000	0.000
302	A	326	ARG	1	0.901	0.951	35.855	-0.224	-0.224	0.000	0.000	0.000	0.000
303	A	327	LEU	0	0.040	0.022	32.004	0.016	0.016	0.000	0.000	0.000	0.000
304	A	328	LEU	0	-0.027	-0.010	33.478	-0.021	-0.021	0.000	0.000	0.000	0.000
305	A	329	THR	0	-0.004	0.000	32.153	0.020	0.020	0.000	0.000	0.000	0.000
306	A	330	LEU	0	0.007	-0.014	33.587	-0.018	-0.018	0.000	0.000	0.000	0.000
307	A	331	SER	0	0.036	0.031	33.809	0.013	0.013	0.000	0.000	0.000	0.000
308	A	332	GLY	0	0.046	0.014	34.240	0.001	0.001	0.000	0.000	0.000	0.000
309	A	333	GLU	-1	-0.838	-0.917	34.937	0.155	0.155	0.000	0.000	0.000	0.000
310	A	334	GLU	-1	-0.805	-0.911	37.873	0.170	0.170	0.000	0.000	0.000	0.000
311	A	335	PHE	0	-0.037	-0.029	34.948	-0.003	-0.003	0.000	0.000	0.000	0.000
312	A	336	GLN	0	0.002	-0.009	37.560	-0.012	-0.012	0.000	0.000	0.000	0.000
313	A	337	ARG	1	0.924	0.979	38.819	-0.162	-0.162	0.000	0.000	0.000	0.000
314	A	338	ARG	1	0.870	0.917	39.955	-0.206	-0.206	0.000	0.000	0.000	0.000
315	A	339	MET	0	-0.004	0.013	37.067	-0.004	-0.004	0.000	0.000	0.000	0.000
316	A	340	ARG	1	0.824	0.908	38.906	-0.165	-0.165	0.000	0.000	0.000	0.000
317	A	341	ALA	0	0.002	-0.010	43.875	-0.008	-0.008	0.000	0.000	0.000	0.000
318	A	342	GLY	0	-0.007	0.018	44.816	-0.005	-0.005	0.000	0.000	0.000	0.000
319	A	343	LEU	0	-0.049	-0.020	44.012	0.001	0.001	0.000	0.000	0.000	0.000
320	A	344	LYS	1	0.996	0.990	41.648	-0.190	-0.190	0.000	0.000	0.000	0.000
321	A	345	ILE	0	-0.032	-0.022	36.230	0.003	0.003	0.000	0.000	0.000	0.000
322	A	346	PRO	0	-0.055	-0.023	35.706	-0.001	-0.001	0.000	0.000	0.000	0.000
323	A	347	GLU	-1	-0.867	-0.947	35.667	0.258	0.258	0.000	0.000	0.000	0.000
324	A	348	TRP	0	-0.005	0.014	31.962	0.018	0.018	0.000	0.000	0.000	0.000
325	A	349	TYR	0	0.014	0.013	30.875	0.027	0.027	0.000	0.000	0.000	0.000
326	A	350	SER	0	0.029	-0.046	30.317	0.024	0.024	0.000	0.000	0.000	0.000
327	A	351	PHE	0	0.005	-0.003	26.017	0.006	0.006	0.000	0.000	0.000	0.000
328	A	352	PRO	0	0.033	0.017	31.761	-0.013	-0.013	0.000	0.000	0.000	0.000
329	A	353	GLU	-1	-0.717	-0.844	30.456	0.327	0.327	0.000	0.000	0.000	0.000
330	A	354	VAL	0	0.029	0.022	29.294	-0.016	-0.016	0.000	0.000	0.000	0.000
331	A	355	LEU	0	-0.006	0.004	32.314	-0.018	-0.018	0.000	0.000	0.000	0.000
332	A	356	ALA	0	-0.009	-0.009	35.490	-0.016	-0.016	0.000	0.000	0.000	0.000
333	A	357	GLU	-1	-0.833	-0.890	32.464	0.187	0.187	0.000	0.000	0.000	0.000
334	A	358	LEU	0	0.012	-0.016	32.226	-0.012	-0.012	0.000	0.000	0.000	0.000
335	A	359	HIS	0	0.008	-0.002	35.794	-0.016	-0.016	0.000	0.000	0.000	0.000
336	A	360	ARG	1	0.837	0.911	35.785	-0.204	-0.204	0.000	0.000	0.000	0.000
337	A	361	GLN	0	-0.119	-0.056	32.668	-0.014	-0.014	0.000	0.000	0.000	0.000
338	A	362	THR	0	-0.024	-0.005	38.140	-0.009	-0.009	0.000	0.000	0.000	0.000
339	A	363	PRO	0	0.030	0.019	40.339	0.007	0.007	0.000	0.000	0.000	0.000
340	A	364	PRO	0	0.036	0.018	43.389	-0.002	-0.002	0.000	0.000	0.000	0.000
341	A	365	ARG	1	0.994	1.004	45.493	-0.121	-0.121	0.000	0.000	0.000	0.000
342	A	366	GLU	-1	-0.777	-0.890	48.458	0.118	0.118	0.000	0.000	0.000	0.000
343	A	367	ARG	1	0.905	0.934	44.568	-0.138	-0.138	0.000	0.000	0.000	0.000
344	A	368	GLN	0	-0.048	-0.002	45.320	-0.003	-0.003	0.000	0.000	0.000	0.000
345	A	369	GLY	0	0.050	0.044	48.101	-0.003	-0.003	0.000	0.000	0.000	0.000
346	A	370	PHE	0	0.013	-0.019	49.914	0.002	0.002	0.000	0.000	0.000	0.000
347	A	371	THR	0	-0.022	-0.016	52.422	-0.002	-0.002	0.000	0.000	0.000	0.000
348	A	372	VAL	0	0.023	0.017	55.281	0.001	0.001	0.000	0.000	0.000	0.000
349	A	373	PHE	0	-0.011	-0.018	57.588	-0.003	-0.003	0.000	0.000	0.000	0.000
350	A	374	PHE	0	0.035	0.001	59.795	0.000	0.000	0.000	0.000	0.000	0.000
351	A	375	THR	0	-0.042	-0.023	62.137	-0.002	-0.002	0.000	0.000	0.000	0.000
352	A	376	GLY	0	0.048	-0.051	64.746	0.001	0.001	0.000	0.000	0.000	0.000
353	A	377	LEU	0	0.037	0.005	68.235	-0.001	-0.001	0.000	0.000	0.000	0.000
354	A	378	SER	0	-0.001	0.096	71.443	0.001	0.001	0.000	0.000	0.000	0.000
355	A	379	GLY	0	0.101	-0.033	71.662	-0.001	-0.001	0.000	0.000	0.000	0.000
356	A	380	ALA	0	-0.017	-0.020	71.821	0.000	0.000	0.000	0.000	0.000	0.000
357	A	381	GLY	0	0.020	0.022	73.101	0.001	0.001	0.000	0.000	0.000	0.000
358	A	382	LYN	0	-0.010	0.008	67.042	0.001	0.001	0.000	0.000	0.000	0.000
359	A	383	SER	0	0.000	-0.039	68.637	0.001	0.001	0.000	0.000	0.000	0.000
360	A	384	THR	0	-0.088	-0.062	69.626	0.001	0.001	0.000	0.000	0.000	0.000
361	A	385	LEU	0	0.018	0.008	67.857	0.001	0.001	0.000	0.000	0.000	0.000
362	A	386	ALA	0	0.011	0.016	65.279	0.002	0.002	0.000	0.000	0.000	0.000
363	A	387	ARG	1	0.951	0.956	65.890	-0.042	-0.042	0.000	0.000	0.000	0.000
364	A	388	ALA	0	-0.003	0.016	67.807	0.001	0.001	0.000	0.000	0.000	0.000
365	A	389	LEU	0	0.011	0.001	61.669	0.002	0.002	0.000	0.000	0.000	0.000
366	A	390	ALA	0	0.010	-0.011	63.077	0.003	0.003	0.000	0.000	0.000	0.000
367	A	391	ALA	0	-0.008	0.000	63.863	0.002	0.002	0.000	0.000	0.000	0.000
368	A	392	ARG	1	0.949	0.976	64.873	-0.062	-0.062	0.000	0.000	0.000	0.000
369	A	393	LEU	0	0.023	0.009	59.110	0.002	0.002	0.000	0.000	0.000	0.000
370	A	394	MET	0	-0.086	-0.046	60.491	0.002	0.002	0.000	0.000	0.000	0.000
371	A	395	GLU	-1	-0.978	-0.981	62.345	0.065	0.065	0.000	0.000	0.000	0.000
372	A	396	MET	0	-0.032	-0.013	58.216	0.002	0.002	0.000	0.000	0.000	0.000
373	A	397	GLY	0	0.016	0.033	57.972	0.003	0.003	0.000	0.000	0.000	0.000
374	A	398	GLY	0	-0.006	0.001	53.639	0.003	0.003	0.000	0.000	0.000	0.000
375	A	399	ARG	1	0.764	0.852	51.204	-0.093	-0.093	0.000	0.000	0.000	0.000
376	A	400	CYS	0	0.000	0.002	54.128	-0.003	-0.003	0.000	0.000	0.000	0.000
377	A	401	VAL	0	0.052	0.025	56.008	0.001	0.001	0.000	0.000	0.000	0.000
378	A	402	THR	0	-0.025	-0.008	57.955	-0.003	-0.003	0.000	0.000	0.000	0.000
379	A	403	LEU	0	-0.018	-0.015	59.815	0.000	0.000	0.000	0.000	0.000	0.000
380	A	404	LEU	0	-0.019	-0.012	57.517	-0.002	-0.002	0.000	0.000	0.000	0.000
381	A	405	ASP	-1	-0.816	-0.892	62.117	0.042	0.042	0.000	0.000	0.000	0.000
382	A	406	GLY	0	0.005	0.010	65.679	-0.002	-0.002	0.000	0.000	0.000	0.000
383	A	407	ASP	-1	-0.888	-0.956	68.403	0.034	0.034	0.000	0.000	0.000	0.000
384	A	408	ILE	0	-0.008	-0.007	62.831	-0.001	-0.001	0.000	0.000	0.000	0.000
385	A	409	VAL	0	0.079	0.048	62.619	-0.001	-0.001	0.000	0.000	0.000	0.000
386	A	410	ARG	1	0.855	0.948	64.672	-0.027	-0.027	0.000	0.000	0.000	0.000
387	A	411	ARG	1	0.907	0.956	66.179	-0.034	-0.034	0.000	0.000	0.000	0.000
388	A	412	HIS	0	0.007	-0.022	61.987	-0.002	-0.002	0.000	0.000	0.000	0.000
389	A	413	LEU	0	0.035	0.056	59.236	0.000	0.000	0.000	0.000	0.000	0.000
390	A	414	SER	0	0.066	-0.080	62.232	-0.002	-0.002	0.000	0.000	0.000	0.000
391	A	415	SER	0	0.025	0.014	65.018	-0.001	-0.001	0.000	0.000	0.000	0.000
392	A	416	GLU	-1	-0.977	-0.984	66.364	0.017	0.017	0.000	0.000	0.000	0.000
393	A	417	LEU	0	-0.107	0.060	63.359	0.001	0.001	0.000	0.000	0.000	0.000
394	A	418	GLY	0	0.002	-0.002	67.509	0.000	0.000	0.000	0.000	0.000	0.000
395	A	419	PHE	0	-0.003	-0.025	69.315	0.002	0.002	0.000	0.000	0.000	0.000
396	A	420	SER	0	-0.029	-0.015	67.224	0.000	0.000	0.000	0.000	0.000	0.000
397	A	421	LYS	1	0.993	1.006	66.024	-0.021	-0.021	0.000	0.000	0.000	0.000
398	A	422	ALA	0	0.064	0.022	62.589	0.001	0.001	0.000	0.000	0.000	0.000
399	A	423	HIS	0	0.030	0.026	62.916	0.001	0.001	0.000	0.000	0.000	0.000
400	A	424	ARG	1	0.977	0.986	64.906	-0.027	-0.027	0.000	0.000	0.000	0.000
401	A	425	ASP	-1	-0.803	-0.833	59.901	0.033	0.033	0.000	0.000	0.000	0.000
402	A	426	VAL	0	0.032	0.026	58.851	0.001	0.001	0.000	0.000	0.000	0.000
403	A	427	ASN	0	-0.029	-0.021	59.554	0.002	0.002	0.000	0.000	0.000	0.000
404	A	428	VAL	0	0.022	0.020	58.872	0.002	0.002	0.000	0.000	0.000	0.000
405	A	429	ARG	1	0.891	0.934	54.166	-0.034	-0.034	0.000	0.000	0.000	0.000
406	A	430	ARG	1	0.813	0.893	55.622	-0.028	-0.028	0.000	0.000	0.000	0.000
407	A	431	ILE	0	0.038	-0.003	56.683	0.002	0.002	0.000	0.000	0.000	0.000
408	A	432	GLY	0	0.010	0.013	55.078	0.003	0.003	0.000	0.000	0.000	0.000
409	A	433	PHE	0	0.023	0.015	49.099	0.003	0.003	0.000	0.000	0.000	0.000
410	A	434	VAL	0	0.018	0.019	52.230	0.003	0.003	0.000	0.000	0.000	0.000
411	A	435	ALA	0	0.001	-0.008	53.512	0.003	0.003	0.000	0.000	0.000	0.000
412	A	436	SER	0	-0.020	-0.024	49.154	0.004	0.004	0.000	0.000	0.000	0.000
413	A	437	GLU	-1	-0.870	-0.938	47.657	0.071	0.071	0.000	0.000	0.000	0.000
414	A	438	ILE	0	-0.049	-0.030	49.668	0.004	0.004	0.000	0.000	0.000	0.000
415	A	439	THR	0	-0.057	-0.010	49.668	0.005	0.005	0.000	0.000	0.000	0.000
416	A	440	LYS	1	0.988	1.000	43.554	-0.071	-0.071	0.000	0.000	0.000	0.000
417	A	441	ASN	0	-0.081	-0.046	45.663	0.011	0.011	0.000	0.000	0.000	0.000
418	A	442	ARG	1	0.868	0.940	42.726	-0.113	-0.113	0.000	0.000	0.000	0.000
419	A	443	GLY	0	0.022	0.024	48.906	0.000	0.000	0.000	0.000	0.000	0.000
420	A	444	ILE	0	-0.010	-0.009	52.454	0.002	0.002	0.000	0.000	0.000	0.000
421	A	445	ALA	0	-0.027	-0.014	55.145	-0.003	-0.003	0.000	0.000	0.000	0.000
422	A	446	ILE	0	0.018	0.022	56.938	0.001	0.001	0.000	0.000	0.000	0.000
423	A	447	CYS	0	-0.048	-0.019	58.413	-0.002	-0.002	0.000	0.000	0.000	0.000
424	A	448	ALA	0	0.023	0.011	61.434	0.001	0.001	0.000	0.000	0.000	0.000
425	A	449	PRO	0	0.016	0.032	61.679	-0.002	-0.002	0.000	0.000	0.000	0.000
426	A	450	ILE	0	0.000	-0.011	64.900	0.000	0.000	0.000	0.000	0.000	0.000
427	A	451	ALA	0	0.011	-0.021	62.438	-0.001	-0.001	0.000	0.000	0.000	0.000
428	A	452	PRO	0	0.016	0.012	64.559	0.002	0.002	0.000	0.000	0.000	0.000
429	A	453	TYR	0	-0.057	-0.055	62.134	-0.001	-0.001	0.000	0.000	0.000	0.000
430	A	454	ARG	1	0.935	0.983	57.764	-0.048	-0.048	0.000	0.000	0.000	0.000
431	A	455	GLN	0	0.021	0.019	54.014	0.001	0.001	0.000	0.000	0.000	0.000
432	A	456	THR	0	-0.038	-0.103	56.546	0.002	0.002	0.000	0.000	0.000	0.000
433	A	457	ARG	1	0.882	0.932	56.831	-0.041	-0.041	0.000	0.000	0.000	0.000
434	A	458	ARG	1	0.876	0.949	52.437	-0.056	-0.056	0.000	0.000	0.000	0.000
435	A	459	ASP	-1	-0.815	-0.903	52.171	0.046	0.046	0.000	0.000	0.000	0.000
436	A	460	VAL	0	-0.033	-0.012	51.797	0.003	0.003	0.000	0.000	0.000	0.000
437	A	461	ARG	1	0.778	0.882	51.719	-0.066	-0.066	0.000	0.000	0.000	0.000
438	A	462	ALA	0	0.018	0.016	48.293	0.004	0.004	0.000	0.000	0.000	0.000
439	A	463	MET	0	-0.041	-0.012	47.759	0.003	0.003	0.000	0.000	0.000	0.000
440	A	464	ILE	0	-0.036	-0.029	47.888	0.003	0.003	0.000	0.000	0.000	0.000
441	A	465	GLU	-1	-0.874	-0.950	47.725	0.081	0.081	0.000	0.000	0.000	0.000
442	A	466	ALA	0	-0.054	-0.004	43.710	0.006	0.006	0.000	0.000	0.000	0.000
443	A	467	VAL	0	-0.090	-0.031	43.254	0.007	0.007	0.000	0.000	0.000	0.000
444	A	468	GLY	0	-0.031	-0.015	45.105	0.004	0.004	0.000	0.000	0.000	0.000
445	A	469	GLY	0	0.041	0.032	47.263	-0.001	-0.001	0.000	0.000	0.000	0.000
446	A	470	PHE	0	-0.022	-0.010	50.249	-0.005	-0.005	0.000	0.000	0.000	0.000
447	A	471	VAL	0	0.017	0.013	53.035	0.002	0.002	0.000	0.000	0.000	0.000
448	A	472	GLU	-1	-0.844	-0.934	56.316	0.051	0.051	0.000	0.000	0.000	0.000
449	A	473	ILE	0	-0.005	-0.014	59.028	0.001	0.001	0.000	0.000	0.000	0.000
450	A	474	HIS	0	0.006	-0.004	62.525	-0.002	-0.002	0.000	0.000	0.000	0.000
451	A	475	VAL	0	-0.018	-0.025	65.099	0.000	0.000	0.000	0.000	0.000	0.000
452	A	476	ALA	0	-0.018	-0.006	68.556	-0.002	-0.002	0.000	0.000	0.000	0.000
453	A	477	THR	0	-0.009	0.010	70.789	-0.002	-0.002	0.000	0.000	0.000	0.000
454	A	507	ASP	-1	-0.797	-0.879	68.953	0.026	0.026	0.000	0.000	0.000	0.000
455	A	508	PRO	0	-0.076	-0.049	70.829	0.001	0.001	0.000	0.000	0.000	0.000
456	A	509	TYR	0	0.010	0.086	66.836	0.000	0.000	0.000	0.000	0.000	0.000
457	A	510	GLU	-1	-0.877	-0.942	64.397	0.033	0.033	0.000	0.000	0.000	0.000
458	A	511	VAL	0	-0.046	-0.021	65.335	0.002	0.002	0.000	0.000	0.000	0.000
459	A	512	PRO	0	-0.007	-0.005	61.927	0.000	0.000	0.000	0.000	0.000	0.000
460	A	513	GLU	-1	-0.895	-0.953	59.657	0.046	0.046	0.000	0.000	0.000	0.000
461	A	514	THR	0	-0.078	-0.044	56.568	0.001	0.001	0.000	0.000	0.000	0.000
462	A	515	PRO	0	-0.007	0.007	58.016	0.002	0.002	0.000	0.000	0.000	0.000
463	A	516	GLU	-1	-0.743	-0.832	55.149	0.071	0.071	0.000	0.000	0.000	0.000
464	A	517	LEU	0	-0.029	-0.029	58.836	0.001	0.001	0.000	0.000	0.000	0.000
465	A	518	ALA	0	0.019	0.021	62.437	-0.001	-0.001	0.000	0.000	0.000	0.000
466	A	519	ILE	0	-0.023	0.002	65.706	0.000	0.000	0.000	0.000	0.000	0.000
467	A	520	ASP	-1	-0.884	-0.948	68.706	0.046	0.046	0.000	0.000	0.000	0.000
468	A	521	THR	0	-0.066	-0.050	71.532	-0.001	-0.001	0.000	0.000	0.000	0.000
469	A	522	THR	0	0.066	0.022	74.547	0.000	0.000	0.000	0.000	0.000	0.000
470	A	523	GLY	0	-0.068	-0.004	77.173	-0.001	-0.001	0.000	0.000	0.000	0.000
471	A	524	LEU	0	0.007	0.005	72.128	0.001	0.001	0.000	0.000	0.000	0.000
472	A	525	ALA	0	0.002	0.014	76.186	-0.001	-0.001	0.000	0.000	0.000	0.000
473	A	526	ILE	0	0.010	-0.018	71.918	0.001	0.001	0.000	0.000	0.000	0.000
474	A	527	ASP	-1	-0.904	-0.948	71.878	0.050	0.050	0.000	0.000	0.000	0.000
475	A	528	GLU	-1	-0.885	-0.950	71.230	0.049	0.049	0.000	0.000	0.000	0.000
476	A	529	ALA	0	0.013	0.013	70.062	0.002	0.002	0.000	0.000	0.000	0.000
477	A	530	VAL	0	-0.010	-0.026	66.870	0.002	0.002	0.000	0.000	0.000	0.000
478	A	531	GLN	0	0.030	0.023	66.204	0.002	0.002	0.000	0.000	0.000	0.000
479	A	532	GLN	0	0.009	0.011	65.501	0.002	0.002	0.000	0.000	0.000	0.000
480	A	533	ILE	0	-0.021	-0.028	62.926	0.002	0.002	0.000	0.000	0.000	0.000
481	A	534	LEU	0	-0.041	-0.017	61.814	0.003	0.003	0.000	0.000	0.000	0.000
482	A	535	LEU	0	0.008	0.004	61.238	0.003	0.003	0.000	0.000	0.000	0.000
483	A	536	LYS	1	0.886	0.962	57.658	-0.072	-0.072	0.000	0.000	0.000	0.000
484	A	537	LEU	0	-0.019	-0.024	57.030	0.003	0.003	0.000	0.000	0.000	0.000
485	A	538	GLU	-1	-0.932	-0.974	56.369	0.095	0.095	0.000	0.000	0.000	0.000
486	A	539	HIS	0	-0.035	-0.016	56.713	0.005	0.005	0.000	0.000	0.000	0.000
487	A	540	GLU	-1	-0.965	-0.976	52.964	0.090	0.090	0.000	0.000	0.000	0.000
488	A	541	GLY	0	-0.019	-0.009	51.981	0.005	0.005	0.000	0.000	0.000	0.000
489	A	542	TYR	0	-0.051	-0.029	49.888	0.005	0.005	0.000	0.000	0.000	0.000
490	A	543	LEU	0	-0.014	0.017	53.322	-0.001	-0.001	0.000	0.000	0.000	0.000
491	A	544	ARG	1	0.862	0.923	51.460	-0.106	-0.106	0.000	0.000	0.000	0.000
492	A	545	LEU	0	0.004	-0.001	55.081	-0.004	-0.004	0.000	0.000	0.000	0.000
493	A	546	GLU	-1	-0.975	-0.967	55.694	0.106	0.106	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:3:ASN)