FMO DATABASE

FMODB ID: K34Z3

Calculation Name: 3U0R-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3U0R

Chain ID: A

ChEMBL ID:

UniProt ID: Q9BZZ5

Base Structure: X-ray

Registration Date: 2023-06-20

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	431
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-7070325.325355
FMO2-HF: Nuclear repulsion	6900531.198972
FMO2-HF: Total energy	-169794.126384
FMO2-MP2: Total energy	-170294.811433

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:2:PRO)

Summations of interaction energy for fragment #1(A:2:PRO)

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
-11.797	-3.376	1.78	-3.882	-6.32	-0.012

Interaction energy analysis for fragmet #1(A:2:PRO)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.016 / q_NPA : 0.013

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	4	VAL	0	0.010	-0.005	3.776	-1.983	1.003	-0.045	-1.587	-1.354	0.006
4	A	5	GLU	-1	-0.950	-0.960	6.792	0.709	0.709	0.000	0.000	0.000	0.000
5	A	6	GLU	-1	-0.832	-0.900	4.638	0.971	1.173	-0.001	-0.017	-0.184	0.000
6	A	7	LEU	0	0.014	0.013	3.192	-1.210	-0.609	0.023	-0.152	-0.472	0.000
7	A	8	TYR	0	-0.007	-0.013	6.876	-0.535	-0.535	0.000	0.000	0.000	0.000
8	A	9	ARG	1	0.880	0.929	8.225	-1.042	-1.042	0.000	0.000	0.000	0.000
9	A	10	ASN	0	-0.014	-0.029	7.699	-0.405	-0.405	0.000	0.000	0.000	0.000
10	A	11	TYR	0	0.033	0.017	10.496	-0.199	-0.199	0.000	0.000	0.000	0.000
11	A	12	GLY	0	-0.005	-0.002	12.373	-0.094	-0.094	0.000	0.000	0.000	0.000
12	A	13	ILE	0	0.010	0.015	12.083	-0.058	-0.058	0.000	0.000	0.000	0.000
13	A	14	LEU	0	-0.034	-0.017	11.793	-0.060	-0.060	0.000	0.000	0.000	0.000
14	A	15	ALA	0	-0.048	-0.027	15.449	-0.044	-0.044	0.000	0.000	0.000	0.000
15	A	16	ASP	-1	-0.912	-0.963	17.998	0.211	0.211	0.000	0.000	0.000	0.000
16	A	17	ALA	0	-0.048	-0.015	18.582	-0.025	-0.025	0.000	0.000	0.000	0.000
17	A	18	THR	0	-0.014	-0.007	20.365	-0.029	-0.029	0.000	0.000	0.000	0.000
18	A	19	GLU	-1	-0.961	-0.986	22.025	0.051	0.051	0.000	0.000	0.000	0.000
19	A	20	GLN	0	-0.055	-0.034	22.382	-0.016	-0.016	0.000	0.000	0.000	0.000
20	A	21	VAL	0	0.008	0.025	16.893	-0.002	-0.002	0.000	0.000	0.000	0.000
21	A	22	GLY	0	0.033	0.004	17.663	0.001	0.001	0.000	0.000	0.000	0.000
22	A	23	GLN	0	-0.128	-0.055	18.902	-0.015	-0.015	0.000	0.000	0.000	0.000
23	A	24	HIS	0	-0.001	-0.007	14.633	0.008	0.008	0.000	0.000	0.000	0.000
24	A	25	LYS	1	0.950	0.981	13.699	0.155	0.155	0.000	0.000	0.000	0.000
25	A	26	ASP	-1	-0.912	-0.953	11.430	0.062	0.062	0.000	0.000	0.000	0.000
26	A	27	ALA	0	0.039	0.017	9.421	-0.019	-0.019	0.000	0.000	0.000	0.000
27	A	28	TYR	0	-0.049	-0.045	8.684	0.082	0.082	0.000	0.000	0.000	0.000
28	A	29	GLN	0	-0.016	-0.013	7.356	0.116	0.116	0.000	0.000	0.000	0.000
29	A	30	VAL	0	0.008	0.009	3.953	-0.354	-0.189	-0.001	-0.017	-0.148	0.000
30	A	31	ILE	0	-0.047	-0.034	4.166	-0.009	0.198	-0.001	-0.033	-0.174	0.000
31	A	32	LEU	0	-0.020	-0.003	6.401	-0.159	-0.159	0.000	0.000	0.000	0.000
32	A	33	ASP	-1	-0.853	-0.924	2.892	-2.492	-1.991	0.297	-0.250	-0.549	-0.001
33	A	34	GLY	0	-0.034	-0.014	2.443	-4.261	-2.242	1.245	-1.432	-1.831	-0.016
34	A	35	VAL	0	-0.041	-0.026	3.505	-0.263	-0.163	-0.002	0.080	-0.178	0.000
35	A	36	LYS	1	0.853	0.935	3.814	1.239	1.491	0.001	-0.045	-0.207	0.000
36	A	37	GLY	0	-0.032	0.003	2.972	-0.113	0.478	0.209	-0.299	-0.501	0.000
37	A	38	GLY	0	0.041	0.025	3.493	0.002	0.146	0.018	0.021	-0.183	-0.001
38	A	39	THR	0	0.029	0.000	6.321	-0.030	-0.030	0.000	0.000	0.000	0.000
39	A	40	LYS	1	0.910	0.952	8.370	-0.388	-0.388	0.000	0.000	0.000	0.000
40	A	41	GLU	-1	-0.855	-0.939	3.296	-0.166	0.487	0.037	-0.151	-0.539	0.000
41	A	42	LYS	1	0.894	0.946	5.426	0.428	0.428	0.000	0.000	0.000	0.000
42	A	43	ARG	1	0.889	0.938	7.152	0.018	0.018	0.000	0.000	0.000	0.000
43	A	44	LEU	0	-0.031	0.006	7.011	0.005	0.005	0.000	0.000	0.000	0.000
44	A	45	ALA	0	0.063	0.043	5.928	0.023	0.023	0.000	0.000	0.000	0.000
45	A	46	ALA	0	0.030	0.013	7.932	-0.015	-0.015	0.000	0.000	0.000	0.000
46	A	47	GLN	0	-0.083	-0.057	11.116	0.002	0.002	0.000	0.000	0.000	0.000
47	A	48	PHE	0	-0.031	-0.046	8.636	-0.024	-0.024	0.000	0.000	0.000	0.000
48	A	49	ILE	0	0.048	0.029	8.507	0.004	0.004	0.000	0.000	0.000	0.000
49	A	50	PRO	0	0.017	0.033	11.983	-0.001	-0.001	0.000	0.000	0.000	0.000
50	A	51	LYS	1	0.850	0.954	14.806	-0.174	-0.174	0.000	0.000	0.000	0.000
51	A	52	PHE	0	0.007	-0.022	13.332	0.006	0.006	0.000	0.000	0.000	0.000
52	A	53	PHE	0	0.019	0.048	16.014	-0.013	-0.013	0.000	0.000	0.000	0.000
53	A	54	LYS	1	0.868	0.932	16.842	-0.045	-0.045	0.000	0.000	0.000	0.000
54	A	55	HIS	0	-0.013	-0.005	17.796	0.000	0.000	0.000	0.000	0.000	0.000
55	A	56	PHE	0	-0.009	0.003	15.056	0.004	0.004	0.000	0.000	0.000	0.000
56	A	57	PRO	0	0.055	0.040	17.746	-0.025	-0.025	0.000	0.000	0.000	0.000
57	A	58	GLU	-1	-0.877	-0.964	17.056	-0.091	-0.091	0.000	0.000	0.000	0.000
58	A	59	LEU	0	-0.034	-0.036	12.338	-0.024	-0.024	0.000	0.000	0.000	0.000
59	A	60	ALA	0	0.016	0.016	15.314	-0.031	-0.031	0.000	0.000	0.000	0.000
60	A	61	ASP	-1	-0.868	-0.940	16.944	-0.173	-0.173	0.000	0.000	0.000	0.000
61	A	62	SER	0	-0.034	-0.029	12.093	-0.012	-0.012	0.000	0.000	0.000	0.000
62	A	63	ALA	0	-0.008	0.009	12.522	-0.056	-0.056	0.000	0.000	0.000	0.000
63	A	64	ILE	0	-0.002	0.006	13.584	-0.013	-0.013	0.000	0.000	0.000	0.000
64	A	65	ASN	0	0.021	0.011	14.213	0.028	0.028	0.000	0.000	0.000	0.000
65	A	66	ALA	0	0.039	0.038	9.504	-0.024	-0.024	0.000	0.000	0.000	0.000
66	A	67	GLN	0	0.027	-0.001	11.356	-0.028	-0.028	0.000	0.000	0.000	0.000
67	A	68	LEU	0	-0.017	-0.029	13.426	0.024	0.024	0.000	0.000	0.000	0.000
68	A	69	ASP	-1	-0.840	-0.913	10.779	-0.562	-0.562	0.000	0.000	0.000	0.000
69	A	70	LEU	0	-0.066	-0.030	8.710	0.027	0.027	0.000	0.000	0.000	0.000
70	A	71	CYS	0	-0.121	-0.070	12.883	0.056	0.056	0.000	0.000	0.000	0.000
71	A	72	GLU	-1	-0.933	-0.963	15.805	-0.192	-0.192	0.000	0.000	0.000	0.000
72	A	73	ASP	-1	-0.808	-0.874	11.760	-0.291	-0.291	0.000	0.000	0.000	0.000
73	A	74	GLU	-1	-0.840	-0.925	12.952	-0.225	-0.225	0.000	0.000	0.000	0.000
74	A	75	ASP	-1	-0.840	-0.903	14.196	-0.009	-0.009	0.000	0.000	0.000	0.000
75	A	76	VAL	0	0.064	0.023	16.051	-0.003	-0.003	0.000	0.000	0.000	0.000
76	A	77	SER	0	-0.140	-0.094	16.163	0.014	0.014	0.000	0.000	0.000	0.000
77	A	78	ILE	0	-0.053	-0.018	10.676	0.034	0.034	0.000	0.000	0.000	0.000
78	A	79	ARG	1	0.832	0.911	14.072	0.107	0.107	0.000	0.000	0.000	0.000
79	A	80	ARG	1	0.811	0.889	16.699	0.026	0.026	0.000	0.000	0.000	0.000
80	A	81	GLN	0	-0.041	-0.016	13.819	0.001	0.001	0.000	0.000	0.000	0.000
81	A	82	ALA	0	0.029	0.016	13.747	0.013	0.013	0.000	0.000	0.000	0.000
82	A	83	ILE	0	0.046	0.006	15.392	0.006	0.006	0.000	0.000	0.000	0.000
83	A	84	LYS	1	0.763	0.881	18.448	-0.033	-0.033	0.000	0.000	0.000	0.000
84	A	85	GLU	-1	-0.825	-0.907	16.327	0.042	0.042	0.000	0.000	0.000	0.000
85	A	86	LEU	0	0.036	0.023	18.623	0.001	0.001	0.000	0.000	0.000	0.000
86	A	87	PRO	0	0.002	-0.007	20.173	-0.003	-0.003	0.000	0.000	0.000	0.000
87	A	88	GLN	0	-0.052	-0.035	18.990	0.004	0.004	0.000	0.000	0.000	0.000
88	A	89	PHE	0	0.025	0.001	14.676	0.001	0.001	0.000	0.000	0.000	0.000
89	A	90	ALA	0	-0.049	0.004	20.731	-0.007	-0.007	0.000	0.000	0.000	0.000
90	A	91	THR	0	-0.007	-0.020	23.337	0.005	0.005	0.000	0.000	0.000	0.000
91	A	92	GLY	0	0.016	0.002	25.321	-0.009	-0.009	0.000	0.000	0.000	0.000
92	A	93	GLU	-1	-0.891	-0.952	26.874	-0.049	-0.049	0.000	0.000	0.000	0.000
93	A	94	ASN	0	-0.021	-0.019	22.447	-0.015	-0.015	0.000	0.000	0.000	0.000
94	A	95	LEU	0	-0.033	0.005	25.013	-0.006	-0.006	0.000	0.000	0.000	0.000
95	A	96	PRO	0	0.059	0.023	27.025	-0.001	-0.001	0.000	0.000	0.000	0.000
96	A	97	ARG	1	0.955	0.976	18.821	0.164	0.164	0.000	0.000	0.000	0.000
97	A	98	VAL	0	-0.018	-0.018	21.871	-0.005	-0.005	0.000	0.000	0.000	0.000
98	A	99	ALA	0	-0.010	-0.013	24.353	0.002	0.002	0.000	0.000	0.000	0.000
99	A	100	ASP	-1	-0.874	-0.914	26.732	-0.083	-0.083	0.000	0.000	0.000	0.000
100	A	101	ILE	0	0.016	0.014	21.010	0.000	0.000	0.000	0.000	0.000	0.000
101	A	102	LEU	0	-0.035	-0.026	23.178	0.003	0.003	0.000	0.000	0.000	0.000
102	A	103	THR	0	-0.016	-0.027	25.611	0.007	0.007	0.000	0.000	0.000	0.000
103	A	104	GLN	0	0.010	0.004	25.879	0.005	0.005	0.000	0.000	0.000	0.000
104	A	105	LEU	0	0.012	0.004	21.254	0.003	0.003	0.000	0.000	0.000	0.000
105	A	106	LEU	0	-0.080	-0.032	25.507	0.007	0.007	0.000	0.000	0.000	0.000
106	A	107	GLN	0	-0.058	-0.040	27.418	0.001	0.001	0.000	0.000	0.000	0.000
107	A	108	THR	0	-0.026	-0.010	24.225	0.002	0.002	0.000	0.000	0.000	0.000
108	A	109	ASP	-1	-0.808	-0.897	26.918	-0.038	-0.038	0.000	0.000	0.000	0.000
109	A	110	ASP	-1	-0.858	-0.903	24.377	-0.019	-0.019	0.000	0.000	0.000	0.000
110	A	111	SER	0	0.031	-0.002	26.589	0.000	0.000	0.000	0.000	0.000	0.000
111	A	112	ALA	0	-0.031	-0.021	24.515	0.002	0.002	0.000	0.000	0.000	0.000
112	A	113	GLU	-1	-0.733	-0.842	21.285	-0.072	-0.072	0.000	0.000	0.000	0.000
113	A	114	PHE	0	0.053	0.049	23.975	0.001	0.001	0.000	0.000	0.000	0.000
114	A	115	ASN	0	-0.060	-0.029	27.442	0.000	0.000	0.000	0.000	0.000	0.000
115	A	116	LEU	0	-0.039	-0.022	21.314	0.004	0.004	0.000	0.000	0.000	0.000
116	A	117	VAL	0	0.045	0.029	23.981	0.001	0.001	0.000	0.000	0.000	0.000
117	A	118	ASN	0	-0.036	-0.035	25.717	0.002	0.002	0.000	0.000	0.000	0.000
118	A	119	ASN	0	-0.012	-0.021	26.785	0.001	0.001	0.000	0.000	0.000	0.000
119	A	120	ALA	0	0.027	0.031	24.024	0.003	0.003	0.000	0.000	0.000	0.000
120	A	121	LEU	0	0.059	0.033	26.028	0.001	0.001	0.000	0.000	0.000	0.000
121	A	122	LEU	0	-0.012	-0.015	28.932	0.002	0.002	0.000	0.000	0.000	0.000
122	A	123	SER	0	-0.090	-0.053	26.853	0.004	0.004	0.000	0.000	0.000	0.000
123	A	124	ILE	0	0.059	0.017	25.998	0.002	0.002	0.000	0.000	0.000	0.000
124	A	125	PHE	0	-0.015	-0.006	28.855	0.000	0.000	0.000	0.000	0.000	0.000
125	A	126	LYS	1	0.889	0.935	31.660	0.003	0.003	0.000	0.000	0.000	0.000
126	A	127	MET	0	-0.092	-0.015	25.968	0.002	0.002	0.000	0.000	0.000	0.000
127	A	128	ASP	-1	-0.804	-0.908	31.509	-0.033	-0.033	0.000	0.000	0.000	0.000
128	A	129	ALA	0	0.026	0.025	33.473	-0.003	-0.003	0.000	0.000	0.000	0.000
129	A	130	LYS	1	0.881	0.911	35.752	0.021	0.021	0.000	0.000	0.000	0.000
130	A	131	GLY	0	0.037	0.035	32.735	-0.002	-0.002	0.000	0.000	0.000	0.000
131	A	132	THR	0	-0.021	-0.024	31.046	-0.005	-0.005	0.000	0.000	0.000	0.000
132	A	133	LEU	0	-0.049	-0.025	32.524	-0.002	-0.002	0.000	0.000	0.000	0.000
133	A	134	GLY	0	0.023	0.019	34.850	-0.001	-0.001	0.000	0.000	0.000	0.000
134	A	135	GLY	0	0.011	0.021	31.218	-0.003	-0.003	0.000	0.000	0.000	0.000
135	A	136	LEU	0	-0.006	-0.021	32.081	-0.001	-0.001	0.000	0.000	0.000	0.000
136	A	137	PHE	0	0.005	-0.028	33.991	0.000	0.000	0.000	0.000	0.000	0.000
137	A	138	SER	0	-0.018	-0.009	33.198	0.000	0.000	0.000	0.000	0.000	0.000
138	A	139	GLN	0	-0.010	-0.025	29.558	0.003	0.003	0.000	0.000	0.000	0.000
139	A	140	ILE	0	-0.067	-0.025	33.950	0.001	0.001	0.000	0.000	0.000	0.000
140	A	141	LEU	0	-0.048	-0.028	37.377	0.002	0.002	0.000	0.000	0.000	0.000
141	A	142	GLN	0	-0.062	-0.034	35.204	-0.002	-0.002	0.000	0.000	0.000	0.000
142	A	143	GLY	0	0.026	0.040	33.440	-0.004	-0.004	0.000	0.000	0.000	0.000
143	A	144	GLU	-1	-0.865	-0.928	30.110	-0.073	-0.073	0.000	0.000	0.000	0.000
144	A	145	ASP	-1	-0.844	-0.926	34.312	-0.045	-0.045	0.000	0.000	0.000	0.000
145	A	146	ILE	0	-0.025	-0.014	32.543	0.003	0.003	0.000	0.000	0.000	0.000
146	A	147	VAL	0	0.020	0.016	30.227	0.004	0.004	0.000	0.000	0.000	0.000
147	A	148	ARG	1	0.847	0.908	32.967	0.039	0.039	0.000	0.000	0.000	0.000
148	A	149	GLU	-1	-0.862	-0.930	36.406	-0.028	-0.028	0.000	0.000	0.000	0.000
149	A	150	ARG	1	0.786	0.868	30.675	0.044	0.044	0.000	0.000	0.000	0.000
150	A	151	ALA	0	0.032	0.022	33.866	0.003	0.003	0.000	0.000	0.000	0.000
151	A	152	ILE	0	0.041	0.027	35.034	0.004	0.004	0.000	0.000	0.000	0.000
152	A	153	LYS	1	0.868	0.914	36.586	0.029	0.029	0.000	0.000	0.000	0.000
153	A	154	PHE	0	0.005	0.010	31.752	0.004	0.004	0.000	0.000	0.000	0.000
154	A	155	LEU	0	0.046	0.017	35.776	0.004	0.004	0.000	0.000	0.000	0.000
155	A	156	SER	0	0.003	0.009	38.549	0.003	0.003	0.000	0.000	0.000	0.000
156	A	157	THR	0	-0.139	-0.077	37.594	0.003	0.003	0.000	0.000	0.000	0.000
157	A	158	LYS	1	0.920	0.961	33.496	0.016	0.016	0.000	0.000	0.000	0.000
158	A	159	LEU	0	0.082	0.068	37.394	0.002	0.002	0.000	0.000	0.000	0.000
159	A	160	LYS	1	0.922	0.966	39.455	0.007	0.007	0.000	0.000	0.000	0.000
160	A	161	THR	0	-0.143	-0.086	36.716	0.002	0.002	0.000	0.000	0.000	0.000
161	A	162	LEU	0	0.000	0.016	34.917	0.002	0.002	0.000	0.000	0.000	0.000
162	A	163	PRO	0	0.013	0.007	37.465	0.000	0.000	0.000	0.000	0.000	0.000
163	A	164	ASP	-1	-0.800	-0.908	40.546	-0.006	-0.006	0.000	0.000	0.000	0.000
164	A	165	GLU	-1	-0.991	-0.983	40.259	0.000	0.000	0.000	0.000	0.000	0.000
165	A	166	VAL	0	-0.007	-0.006	36.547	-0.001	-0.001	0.000	0.000	0.000	0.000
166	A	167	LEU	0	-0.047	-0.012	39.506	-0.003	-0.003	0.000	0.000	0.000	0.000
167	A	168	THR	0	0.046	0.025	41.919	0.000	0.000	0.000	0.000	0.000	0.000
168	A	169	LYS	1	0.863	0.896	44.189	0.013	0.013	0.000	0.000	0.000	0.000
169	A	170	GLU	-1	-0.813	-0.886	43.881	-0.019	-0.019	0.000	0.000	0.000	0.000
170	A	171	VAL	0	-0.006	0.003	39.857	-0.002	-0.002	0.000	0.000	0.000	0.000
171	A	172	GLU	-1	-0.759	-0.842	42.425	-0.013	-0.013	0.000	0.000	0.000	0.000
172	A	173	GLU	-1	-0.834	-0.900	45.166	-0.017	-0.017	0.000	0.000	0.000	0.000
173	A	174	LEU	0	-0.012	0.013	39.015	-0.001	-0.001	0.000	0.000	0.000	0.000
174	A	175	ILE	0	0.020	0.002	40.912	-0.001	-0.001	0.000	0.000	0.000	0.000
175	A	176	LEU	0	-0.011	0.008	43.346	-0.001	-0.001	0.000	0.000	0.000	0.000
176	A	177	THR	0	-0.039	-0.033	45.018	0.000	0.000	0.000	0.000	0.000	0.000
177	A	178	GLU	-1	-0.795	-0.885	40.304	-0.035	-0.035	0.000	0.000	0.000	0.000
178	A	179	SER	0	-0.001	-0.026	43.417	-0.001	-0.001	0.000	0.000	0.000	0.000
179	A	180	LYS	1	0.806	0.904	44.978	0.021	0.021	0.000	0.000	0.000	0.000
180	A	181	LYS	1	0.822	0.908	42.331	0.034	0.034	0.000	0.000	0.000	0.000
181	A	182	VAL	0	-0.001	-0.011	41.795	-0.001	-0.001	0.000	0.000	0.000	0.000
182	A	183	LEU	0	-0.063	-0.042	44.616	0.000	0.000	0.000	0.000	0.000	0.000
183	A	184	GLU	-1	-0.964	-0.963	47.864	-0.025	-0.025	0.000	0.000	0.000	0.000
184	A	185	ASP	-1	-0.990	-0.987	46.074	-0.032	-0.032	0.000	0.000	0.000	0.000
185	A	186	VAL	0	-0.059	-0.005	45.244	-0.001	-0.001	0.000	0.000	0.000	0.000
186	A	187	THR	0	0.039	-0.015	45.494	0.001	0.001	0.000	0.000	0.000	0.000
187	A	188	GLY	0	0.067	0.024	48.206	0.001	0.001	0.000	0.000	0.000	0.000
188	A	189	GLU	-1	-0.910	-0.956	46.133	-0.021	-0.021	0.000	0.000	0.000	0.000
189	A	190	GLU	-1	-0.778	-0.865	42.461	-0.031	-0.031	0.000	0.000	0.000	0.000
190	A	191	PHE	0	0.048	0.031	45.643	0.001	0.001	0.000	0.000	0.000	0.000
191	A	192	VAL	0	-0.024	-0.009	48.247	0.001	0.001	0.000	0.000	0.000	0.000
192	A	193	LEU	0	-0.063	-0.033	41.999	0.001	0.001	0.000	0.000	0.000	0.000
193	A	194	PHE	0	0.064	0.009	41.747	0.001	0.001	0.000	0.000	0.000	0.000
194	A	195	MET	0	0.000	0.019	46.281	0.001	0.001	0.000	0.000	0.000	0.000
195	A	196	LYS	1	0.827	0.936	43.203	0.015	0.015	0.000	0.000	0.000	0.000
196	A	197	ILE	0	-0.020	-0.014	41.805	0.001	0.001	0.000	0.000	0.000	0.000
197	A	198	LEU	0	0.005	0.012	45.205	0.001	0.001	0.000	0.000	0.000	0.000
198	A	199	SER	0	-0.072	-0.056	47.917	0.001	0.001	0.000	0.000	0.000	0.000
199	A	200	GLY	0	-0.005	-0.004	47.278	0.001	0.001	0.000	0.000	0.000	0.000
200	A	201	LEU	0	-0.012	0.002	44.397	0.001	0.001	0.000	0.000	0.000	0.000
201	A	202	LYS	1	0.871	0.911	46.211	0.007	0.007	0.000	0.000	0.000	0.000
202	A	203	SER	0	-0.142	-0.105	49.223	0.000	0.000	0.000	0.000	0.000	0.000
203	A	204	LEU	0	-0.013	-0.014	49.580	0.000	0.000	0.000	0.000	0.000	0.000
204	A	205	GLN	0	-0.018	-0.007	49.936	0.001	0.001	0.000	0.000	0.000	0.000
205	A	206	THR	0	-0.029	-0.013	54.577	0.001	0.001	0.000	0.000	0.000	0.000
206	A	207	VAL	0	0.016	-0.003	57.467	0.000	0.000	0.000	0.000	0.000	0.000
207	A	208	SER	0	0.010	0.006	58.522	-0.001	-0.001	0.000	0.000	0.000	0.000
208	A	209	GLY	0	0.042	0.030	55.334	-0.001	-0.001	0.000	0.000	0.000	0.000
209	A	210	ARG	1	0.895	0.933	55.743	0.007	0.007	0.000	0.000	0.000	0.000
210	A	211	GLN	0	-0.005	-0.002	57.434	0.000	0.000	0.000	0.000	0.000	0.000
211	A	212	GLN	0	-0.018	-0.017	54.791	-0.001	-0.001	0.000	0.000	0.000	0.000
212	A	213	LEU	0	0.021	0.020	51.461	-0.001	-0.001	0.000	0.000	0.000	0.000
213	A	214	VAL	0	-0.011	-0.007	55.278	0.000	0.000	0.000	0.000	0.000	0.000
214	A	215	GLU	-1	-0.853	-0.937	58.555	-0.014	-0.014	0.000	0.000	0.000	0.000
215	A	216	LEU	0	0.029	0.034	51.367	-0.001	-0.001	0.000	0.000	0.000	0.000
216	A	217	VAL	0	-0.011	-0.005	55.041	-0.001	-0.001	0.000	0.000	0.000	0.000
217	A	218	ALA	0	-0.057	-0.030	56.475	0.000	0.000	0.000	0.000	0.000	0.000
218	A	219	GLU	-1	-0.885	-0.934	54.737	-0.019	-0.019	0.000	0.000	0.000	0.000
219	A	220	GLN	0	-0.020	-0.002	51.370	-0.001	-0.001	0.000	0.000	0.000	0.000
220	A	221	ALA	0	-0.012	-0.028	55.604	0.000	0.000	0.000	0.000	0.000	0.000
221	A	222	ASP	-1	-0.880	-0.922	58.561	-0.018	-0.018	0.000	0.000	0.000	0.000
222	A	223	LEU	0	-0.065	-0.043	60.372	0.001	0.001	0.000	0.000	0.000	0.000
223	A	224	GLU	-1	-0.880	-0.944	63.705	-0.013	-0.013	0.000	0.000	0.000	0.000
224	A	225	GLN	0	-0.026	0.018	61.649	0.000	0.000	0.000	0.000	0.000	0.000
225	A	226	THR	0	-0.050	-0.035	64.908	0.001	0.001	0.000	0.000	0.000	0.000
226	A	227	PHE	0	0.006	-0.010	64.508	0.000	0.000	0.000	0.000	0.000	0.000
227	A	228	ASN	0	-0.022	-0.026	65.147	0.001	0.001	0.000	0.000	0.000	0.000
228	A	229	PRO	0	0.025	0.008	65.702	0.000	0.000	0.000	0.000	0.000	0.000
229	A	230	SER	0	-0.058	-0.025	66.409	0.000	0.000	0.000	0.000	0.000	0.000
230	A	231	ASP	-1	-0.904	-0.946	61.366	-0.017	-0.017	0.000	0.000	0.000	0.000
231	A	232	PRO	0	0.034	0.000	59.396	0.000	0.000	0.000	0.000	0.000	0.000
232	A	233	ASP	-1	-0.892	-0.930	56.406	-0.019	-0.019	0.000	0.000	0.000	0.000
233	A	234	CYS	0	-0.027	-0.015	58.319	0.000	0.000	0.000	0.000	0.000	0.000
234	A	235	VAL	0	-0.053	-0.019	60.600	0.000	0.000	0.000	0.000	0.000	0.000
235	A	236	ASP	-1	-0.911	-0.962	55.964	-0.015	-0.015	0.000	0.000	0.000	0.000
236	A	237	ARG	1	0.970	0.989	54.947	0.020	0.020	0.000	0.000	0.000	0.000
237	A	238	LEU	0	0.062	0.046	57.268	0.000	0.000	0.000	0.000	0.000	0.000
238	A	239	LEU	0	-0.019	0.004	59.803	0.001	0.001	0.000	0.000	0.000	0.000
239	A	240	GLN	0	-0.023	-0.014	51.570	0.000	0.000	0.000	0.000	0.000	0.000
240	A	241	CYS	0	0.020	0.023	55.674	0.000	0.000	0.000	0.000	0.000	0.000
241	A	242	THR	0	-0.011	-0.041	56.801	0.001	0.001	0.000	0.000	0.000	0.000
242	A	243	ARG	1	0.877	0.924	54.931	0.013	0.013	0.000	0.000	0.000	0.000
243	A	244	GLN	0	-0.038	-0.012	52.415	0.001	0.001	0.000	0.000	0.000	0.000
244	A	245	ALA	0	0.038	0.025	55.528	0.000	0.000	0.000	0.000	0.000	0.000
245	A	246	VAL	0	-0.016	-0.003	58.274	0.001	0.001	0.000	0.000	0.000	0.000
246	A	247	PRO	0	-0.061	-0.032	55.825	0.001	0.001	0.000	0.000	0.000	0.000
247	A	248	LEU	0	-0.007	0.006	54.727	0.001	0.001	0.000	0.000	0.000	0.000
248	A	249	PHE	0	0.004	0.022	58.714	0.000	0.000	0.000	0.000	0.000	0.000
249	A	250	SER	0	-0.027	-0.013	62.536	0.001	0.001	0.000	0.000	0.000	0.000
250	A	251	LYS	1	0.963	0.975	64.643	0.004	0.004	0.000	0.000	0.000	0.000
251	A	252	ASN	0	-0.037	-0.032	65.115	0.000	0.000	0.000	0.000	0.000	0.000
252	A	253	VAL	0	0.016	0.025	60.926	0.000	0.000	0.000	0.000	0.000	0.000
253	A	254	HIS	0	0.021	0.012	64.340	0.000	0.000	0.000	0.000	0.000	0.000
254	A	255	SER	0	0.025	-0.004	64.815	-0.001	-0.001	0.000	0.000	0.000	0.000
255	A	256	THR	0	-0.003	-0.019	66.053	0.000	0.000	0.000	0.000	0.000	0.000
256	A	257	ARG	1	0.854	0.930	62.420	0.014	0.014	0.000	0.000	0.000	0.000
257	A	258	PHE	0	0.100	0.042	59.942	0.000	0.000	0.000	0.000	0.000	0.000
258	A	259	VAL	0	-0.010	-0.006	65.969	0.000	0.000	0.000	0.000	0.000	0.000
259	A	260	THR	0	0.010	-0.004	69.293	0.000	0.000	0.000	0.000	0.000	0.000
260	A	261	TYR	0	0.028	0.025	65.424	0.000	0.000	0.000	0.000	0.000	0.000
261	A	262	PHE	0	0.052	0.004	63.882	0.000	0.000	0.000	0.000	0.000	0.000
262	A	263	CYS	0	-0.114	-0.048	69.395	0.000	0.000	0.000	0.000	0.000	0.000
263	A	264	GLU	-1	-0.890	-0.959	72.843	-0.010	-0.010	0.000	0.000	0.000	0.000
264	A	265	GLN	0	0.033	0.023	69.108	0.000	0.000	0.000	0.000	0.000	0.000
265	A	266	VAL	0	0.027	0.035	67.148	0.000	0.000	0.000	0.000	0.000	0.000
266	A	267	LEU	0	-0.022	-0.007	70.229	0.000	0.000	0.000	0.000	0.000	0.000
267	A	268	PRO	0	-0.058	-0.029	73.344	0.000	0.000	0.000	0.000	0.000	0.000
268	A	269	ASN	0	-0.010	-0.020	70.937	0.000	0.000	0.000	0.000	0.000	0.000
269	A	270	LEU	0	-0.086	-0.007	70.094	0.000	0.000	0.000	0.000	0.000	0.000
270	A	271	GLY	0	0.016	-0.009	71.802	0.000	0.000	0.000	0.000	0.000	0.000
271	A	272	THR	0	-0.032	-0.014	67.697	0.000	0.000	0.000	0.000	0.000	0.000
272	A	273	LEU	0	-0.053	-0.023	66.526	0.000	0.000	0.000	0.000	0.000	0.000
273	A	274	THR	0	0.065	0.020	60.811	0.000	0.000	0.000	0.000	0.000	0.000
274	A	275	THR	0	-0.058	-0.019	61.799	0.001	0.001	0.000	0.000	0.000	0.000
275	A	276	PRO	0	-0.098	-0.025	58.559	-0.001	-0.001	0.000	0.000	0.000	0.000
276	A	277	VAL	0	0.130	0.081	56.893	0.001	0.001	0.000	0.000	0.000	0.000
277	A	278	GLU	-1	-0.866	-0.984	56.810	-0.009	-0.009	0.000	0.000	0.000	0.000
278	A	279	GLY	0	-0.041	-0.021	58.748	0.000	0.000	0.000	0.000	0.000	0.000
279	A	280	LEU	0	-0.065	-0.020	60.452	0.001	0.001	0.000	0.000	0.000	0.000
280	A	281	ASP	-1	-0.804	-0.881	63.298	-0.008	-0.008	0.000	0.000	0.000	0.000
281	A	282	ILE	0	0.065	0.011	61.934	0.000	0.000	0.000	0.000	0.000	0.000
282	A	283	GLN	0	0.049	0.025	65.664	0.000	0.000	0.000	0.000	0.000	0.000
283	A	284	LEU	0	-0.047	-0.019	67.861	0.000	0.000	0.000	0.000	0.000	0.000
284	A	285	GLU	-1	-0.817	-0.890	62.390	-0.008	-0.008	0.000	0.000	0.000	0.000
285	A	286	VAL	0	0.016	0.021	65.019	0.000	0.000	0.000	0.000	0.000	0.000
286	A	287	LEU	0	-0.018	-0.020	66.479	0.000	0.000	0.000	0.000	0.000	0.000
287	A	288	LYS	1	0.834	0.888	64.192	0.007	0.007	0.000	0.000	0.000	0.000
288	A	289	LEU	0	0.032	0.015	61.207	0.000	0.000	0.000	0.000	0.000	0.000
289	A	290	LEU	0	0.018	0.018	65.190	0.000	0.000	0.000	0.000	0.000	0.000
290	A	291	ALA	0	-0.001	-0.011	68.386	0.000	0.000	0.000	0.000	0.000	0.000
291	A	292	GLU	-1	-0.802	-0.873	63.250	-0.007	-0.007	0.000	0.000	0.000	0.000
292	A	293	MET	0	0.004	0.018	64.520	0.000	0.000	0.000	0.000	0.000	0.000
293	A	294	SER	0	-0.060	-0.019	66.929	0.000	0.000	0.000	0.000	0.000	0.000
294	A	295	SER	0	0.006	-0.005	68.935	0.000	0.000	0.000	0.000	0.000	0.000
295	A	296	PHE	0	-0.045	-0.012	65.425	0.000	0.000	0.000	0.000	0.000	0.000
296	A	297	CYS	0	-0.010	0.020	68.677	-0.001	-0.001	0.000	0.000	0.000	0.000
297	A	298	GLY	0	0.064	0.035	70.745	0.000	0.000	0.000	0.000	0.000	0.000
298	A	299	ASP	-1	-0.937	-0.970	71.727	-0.007	-0.007	0.000	0.000	0.000	0.000
299	A	300	MET	0	-0.031	0.001	72.890	0.000	0.000	0.000	0.000	0.000	0.000
300	A	301	GLU	-1	-0.733	-0.866	74.459	-0.009	-0.009	0.000	0.000	0.000	0.000
301	A	302	LYS	1	0.803	0.907	73.244	0.011	0.011	0.000	0.000	0.000	0.000
302	A	303	LEU	0	0.003	0.003	77.126	0.000	0.000	0.000	0.000	0.000	0.000
303	A	304	GLU	-1	-0.770	-0.879	78.468	-0.007	-0.007	0.000	0.000	0.000	0.000
304	A	305	THR	0	0.005	-0.008	79.059	0.000	0.000	0.000	0.000	0.000	0.000
305	A	306	ASN	0	0.034	-0.006	74.535	0.000	0.000	0.000	0.000	0.000	0.000
306	A	307	LEU	0	0.038	0.036	77.707	0.000	0.000	0.000	0.000	0.000	0.000
307	A	308	ARG	1	0.817	0.883	79.650	0.007	0.007	0.000	0.000	0.000	0.000
308	A	309	LYS	1	0.899	0.934	76.854	0.009	0.009	0.000	0.000	0.000	0.000
309	A	310	LEU	0	0.000	0.001	74.581	0.000	0.000	0.000	0.000	0.000	0.000
310	A	311	PHE	0	-0.038	-0.031	78.110	0.000	0.000	0.000	0.000	0.000	0.000
311	A	312	ASP	-1	-0.921	-0.972	81.464	-0.007	-0.007	0.000	0.000	0.000	0.000
312	A	313	LYS	1	0.864	0.936	75.702	0.008	0.008	0.000	0.000	0.000	0.000
313	A	314	LEU	0	-0.012	-0.005	79.202	0.000	0.000	0.000	0.000	0.000	0.000
314	A	315	LEU	0	-0.033	-0.031	80.278	0.000	0.000	0.000	0.000	0.000	0.000
315	A	316	GLU	-1	-0.858	-0.903	79.540	-0.007	-0.007	0.000	0.000	0.000	0.000
316	A	317	TYR	0	-0.019	-0.009	75.636	0.000	0.000	0.000	0.000	0.000	0.000
317	A	318	MET	0	-0.116	-0.047	81.033	0.000	0.000	0.000	0.000	0.000	0.000
318	A	319	PRO	0	0.037	0.020	84.082	0.000	0.000	0.000	0.000	0.000	0.000
319	A	320	LEU	0	0.010	-0.003	86.848	0.000	0.000	0.000	0.000	0.000	0.000
320	A	321	PRO	0	-0.022	-0.001	90.653	0.000	0.000	0.000	0.000	0.000	0.000
321	A	336	PRO	0	0.042	0.000	85.609	0.000	0.000	0.000	0.000	0.000	0.000
322	A	337	LYS	1	0.926	0.974	78.478	0.005	0.005	0.000	0.000	0.000	0.000
323	A	338	LEU	0	0.013	0.014	81.221	0.000	0.000	0.000	0.000	0.000	0.000
324	A	339	GLN	0	0.028	0.016	74.799	0.000	0.000	0.000	0.000	0.000	0.000
325	A	340	PHE	0	0.026	-0.004	76.600	0.000	0.000	0.000	0.000	0.000	0.000
326	A	341	SER	0	0.057	0.026	71.427	0.000	0.000	0.000	0.000	0.000	0.000
327	A	342	TYR	0	0.018	-0.022	71.052	0.000	0.000	0.000	0.000	0.000	0.000
328	A	343	VAL	0	0.018	-0.003	74.215	0.000	0.000	0.000	0.000	0.000	0.000
329	A	344	GLU	-1	-0.771	-0.853	72.136	-0.004	-0.004	0.000	0.000	0.000	0.000
330	A	345	CYS	0	-0.034	0.003	70.806	0.000	0.000	0.000	0.000	0.000	0.000
331	A	346	LEU	0	0.019	0.023	72.911	0.000	0.000	0.000	0.000	0.000	0.000
332	A	347	LEU	0	0.001	0.002	75.702	0.000	0.000	0.000	0.000	0.000	0.000
333	A	348	TYR	0	0.003	-0.001	70.817	0.000	0.000	0.000	0.000	0.000	0.000
334	A	349	SER	0	0.032	0.002	72.927	0.000	0.000	0.000	0.000	0.000	0.000
335	A	350	PHE	0	-0.004	-0.006	74.563	0.000	0.000	0.000	0.000	0.000	0.000
336	A	351	HIS	0	-0.070	-0.030	77.589	0.000	0.000	0.000	0.000	0.000	0.000
337	A	352	GLN	0	-0.028	-0.032	72.902	0.000	0.000	0.000	0.000	0.000	0.000
338	A	353	LEU	0	0.006	-0.003	73.439	0.000	0.000	0.000	0.000	0.000	0.000
339	A	354	GLY	0	0.042	0.011	77.134	0.000	0.000	0.000	0.000	0.000	0.000
340	A	355	ARG	1	0.848	0.942	76.665	0.005	0.005	0.000	0.000	0.000	0.000
341	A	356	LYS	1	0.804	0.886	73.911	0.007	0.007	0.000	0.000	0.000	0.000
342	A	357	LEU	0	-0.002	0.007	80.300	0.000	0.000	0.000	0.000	0.000	0.000
343	A	358	PRO	0	0.001	-0.004	83.456	0.000	0.000	0.000	0.000	0.000	0.000
344	A	359	ASP	-1	-0.873	-0.935	86.019	-0.005	-0.005	0.000	0.000	0.000	0.000
345	A	360	PHE	0	0.058	0.020	82.954	0.000	0.000	0.000	0.000	0.000	0.000
346	A	361	LEU	0	-0.073	-0.058	85.711	0.000	0.000	0.000	0.000	0.000	0.000
347	A	362	THR	0	-0.063	-0.046	89.089	0.000	0.000	0.000	0.000	0.000	0.000
348	A	363	ALA	0	0.010	0.028	90.120	0.000	0.000	0.000	0.000	0.000	0.000
349	A	364	LYS	1	0.855	0.920	88.480	0.006	0.006	0.000	0.000	0.000	0.000
350	A	365	LEU	0	-0.044	-0.016	84.122	0.000	0.000	0.000	0.000	0.000	0.000
351	A	366	ASN	0	0.066	0.040	88.200	0.000	0.000	0.000	0.000	0.000	0.000
352	A	367	ALA	0	-0.028	-0.004	90.345	0.000	0.000	0.000	0.000	0.000	0.000
353	A	368	GLU	-1	-0.843	-0.895	93.196	-0.005	-0.005	0.000	0.000	0.000	0.000
354	A	369	LYS	1	0.859	0.909	88.323	0.006	0.006	0.000	0.000	0.000	0.000
355	A	370	LEU	0	0.093	0.057	91.060	0.000	0.000	0.000	0.000	0.000	0.000
356	A	371	LYS	1	0.885	0.942	92.132	0.004	0.004	0.000	0.000	0.000	0.000
357	A	372	ASP	-1	-0.794	-0.888	90.747	-0.005	-0.005	0.000	0.000	0.000	0.000
358	A	373	PHE	0	0.059	0.039	84.680	0.000	0.000	0.000	0.000	0.000	0.000
359	A	374	LYS	1	0.928	0.960	89.633	0.004	0.004	0.000	0.000	0.000	0.000
360	A	375	ILE	0	-0.024	0.000	91.757	0.000	0.000	0.000	0.000	0.000	0.000
361	A	376	ARG	1	0.904	0.954	87.118	0.005	0.005	0.000	0.000	0.000	0.000
362	A	377	LEU	0	0.004	0.014	85.520	0.000	0.000	0.000	0.000	0.000	0.000
363	A	378	GLN	0	-0.005	0.001	88.165	0.000	0.000	0.000	0.000	0.000	0.000
364	A	379	TYR	0	-0.042	-0.021	88.550	0.000	0.000	0.000	0.000	0.000	0.000
365	A	380	PHE	0	0.080	0.031	80.282	0.000	0.000	0.000	0.000	0.000	0.000
366	A	381	ALA	0	0.017	-0.009	85.775	0.000	0.000	0.000	0.000	0.000	0.000
367	A	382	ARG	1	0.895	0.954	87.034	0.003	0.003	0.000	0.000	0.000	0.000
368	A	383	GLY	0	0.040	0.018	85.725	0.000	0.000	0.000	0.000	0.000	0.000
369	A	384	LEU	0	-0.034	-0.011	80.914	0.000	0.000	0.000	0.000	0.000	0.000
370	A	385	GLN	0	-0.036	-0.011	83.727	0.000	0.000	0.000	0.000	0.000	0.000
371	A	386	VAL	0	-0.023	-0.013	85.679	0.000	0.000	0.000	0.000	0.000	0.000
372	A	387	TYR	0	0.041	0.022	75.903	0.000	0.000	0.000	0.000	0.000	0.000
373	A	388	ILE	0	0.035	0.006	80.597	0.000	0.000	0.000	0.000	0.000	0.000
374	A	389	ARG	1	0.937	0.975	81.914	0.002	0.002	0.000	0.000	0.000	0.000
375	A	390	GLN	0	0.001	-0.011	81.821	0.000	0.000	0.000	0.000	0.000	0.000
376	A	391	LEU	0	-0.007	0.010	76.098	0.000	0.000	0.000	0.000	0.000	0.000
377	A	392	ARG	1	0.955	0.966	78.723	0.001	0.001	0.000	0.000	0.000	0.000
378	A	393	LEU	0	-0.025	-0.010	80.648	0.000	0.000	0.000	0.000	0.000	0.000
379	A	394	ALA	0	-0.017	0.002	78.012	0.000	0.000	0.000	0.000	0.000	0.000
380	A	395	LEU	0	-0.007	-0.020	73.810	0.000	0.000	0.000	0.000	0.000	0.000
381	A	396	GLN	0	-0.014	0.007	77.014	0.000	0.000	0.000	0.000	0.000	0.000
382	A	397	GLY	0	0.000	-0.001	79.355	0.000	0.000	0.000	0.000	0.000	0.000
383	A	398	LYS	1	0.875	0.962	73.954	0.000	0.000	0.000	0.000	0.000	0.000
384	A	399	THR	0	0.093	0.044	71.405	0.000	0.000	0.000	0.000	0.000	0.000
385	A	400	GLY	0	0.028	-0.003	70.188	0.000	0.000	0.000	0.000	0.000	0.000
386	A	401	GLU	-1	-0.816	-0.901	64.312	0.002	0.002	0.000	0.000	0.000	0.000
387	A	402	ALA	0	0.030	0.016	67.486	0.000	0.000	0.000	0.000	0.000	0.000
388	A	403	LEU	0	-0.015	-0.007	67.802	0.000	0.000	0.000	0.000	0.000	0.000
389	A	404	LYS	1	0.832	0.908	63.849	-0.002	-0.002	0.000	0.000	0.000	0.000
390	A	405	THR	0	-0.009	0.005	64.845	0.000	0.000	0.000	0.000	0.000	0.000
391	A	406	GLU	-1	-0.764	-0.868	62.475	-0.003	-0.003	0.000	0.000	0.000	0.000
392	A	407	GLU	-1	-0.837	-0.903	65.754	-0.002	-0.002	0.000	0.000	0.000	0.000
393	A	408	ASN	0	-0.034	-0.055	69.480	0.000	0.000	0.000	0.000	0.000	0.000
394	A	409	LYS	1	0.872	0.928	61.275	0.002	0.002	0.000	0.000	0.000	0.000
395	A	410	ILE	0	0.042	0.025	67.082	0.000	0.000	0.000	0.000	0.000	0.000
396	A	411	LYS	1	0.845	0.916	69.663	0.002	0.002	0.000	0.000	0.000	0.000
397	A	412	VAL	0	0.017	0.006	70.251	0.000	0.000	0.000	0.000	0.000	0.000
398	A	413	VAL	0	-0.008	-0.003	68.070	0.000	0.000	0.000	0.000	0.000	0.000
399	A	414	ALA	0	0.032	0.017	70.646	0.000	0.000	0.000	0.000	0.000	0.000
400	A	415	LEU	0	-0.023	0.000	73.842	0.000	0.000	0.000	0.000	0.000	0.000
401	A	416	LYS	1	0.920	0.977	67.618	0.003	0.003	0.000	0.000	0.000	0.000
402	A	417	ILE	0	0.012	0.024	71.042	0.000	0.000	0.000	0.000	0.000	0.000
403	A	418	THR	0	-0.032	-0.037	74.534	0.000	0.000	0.000	0.000	0.000	0.000
404	A	419	ASN	0	-0.077	-0.060	77.628	0.000	0.000	0.000	0.000	0.000	0.000
405	A	420	ASN	0	-0.019	-0.031	72.761	0.000	0.000	0.000	0.000	0.000	0.000
406	A	421	ILE	0	0.002	0.007	77.162	0.000	0.000	0.000	0.000	0.000	0.000
407	A	422	ASN	0	-0.001	0.004	79.422	0.000	0.000	0.000	0.000	0.000	0.000
408	A	423	VAL	0	0.009	0.006	79.601	0.000	0.000	0.000	0.000	0.000	0.000
409	A	424	LEU	0	0.016	0.019	76.528	0.000	0.000	0.000	0.000	0.000	0.000
410	A	425	ILE	0	-0.018	-0.024	81.136	0.000	0.000	0.000	0.000	0.000	0.000
411	A	426	LYS	1	0.851	0.919	84.430	0.003	0.003	0.000	0.000	0.000	0.000
412	A	427	ASP	-1	-0.658	-0.799	82.341	-0.003	-0.003	0.000	0.000	0.000	0.000
413	A	428	LEU	0	-0.007	0.016	82.955	0.000	0.000	0.000	0.000	0.000	0.000
414	A	429	PHE	0	-0.074	-0.082	86.553	0.000	0.000	0.000	0.000	0.000	0.000
415	A	430	HIS	0	0.038	0.011	88.289	0.000	0.000	0.000	0.000	0.000	0.000
416	A	431	ILE	0	-0.041	0.004	90.998	0.000	0.000	0.000	0.000	0.000	0.000
417	A	432	PRO	0	0.049	0.012	90.904	0.000	0.000	0.000	0.000	0.000	0.000
418	A	433	PRO	0	-0.027	0.029	86.934	0.000	0.000	0.000	0.000	0.000	0.000
419	A	434	SER	0	-0.092	-0.065	84.653	0.000	0.000	0.000	0.000	0.000	0.000
420	A	435	TYR	0	0.040	0.008	80.568	0.000	0.000	0.000	0.000	0.000	0.000
421	A	436	LYS	1	0.862	0.922	80.190	0.003	0.003	0.000	0.000	0.000	0.000
422	A	437	SER	0	-0.047	-0.010	79.843	0.000	0.000	0.000	0.000	0.000	0.000
423	A	438	THR	0	0.001	-0.009	73.776	0.000	0.000	0.000	0.000	0.000	0.000
424	A	439	VAL	0	-0.018	-0.003	74.033	0.000	0.000	0.000	0.000	0.000	0.000
425	A	440	THR	0	0.003	0.012	68.485	0.000	0.000	0.000	0.000	0.000	0.000
426	A	441	LEU	0	0.032	0.026	68.220	0.000	0.000	0.000	0.000	0.000	0.000
427	A	442	SER	0	-0.041	-0.059	68.679	0.000	0.000	0.000	0.000	0.000	0.000
428	A	443	TRP	0	-0.073	-0.044	63.796	0.001	0.001	0.000	0.000	0.000	0.000
429	A	444	LYS	1	0.819	0.907	61.587	0.006	0.006	0.000	0.000	0.000	0.000
430	A	445	PRO	0	-0.015	0.000	61.698	0.000	0.000	0.000	0.000	0.000	0.000
431	A	446	VAL	0	0.015	0.003	64.477	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:2:PRO)