FMO DATABASE

FMODB ID: 496YN

Calculation Name: 2JAN-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2JAN

Chain ID: A

ChEMBL ID:

UniProt ID: P9WFT1

Base Structure: X-ray

Registration Date: 2023-06-22

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

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	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	419
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-6662745.189845
FMO2-HF: Nuclear repulsion	6503740.517251
FMO2-HF: Total energy	-159004.672593
FMO2-MP2: Total energy	-159476.453091

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:5:ILE)

Summations of interaction energy for fragment #1(A:5:ILE)

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.
-18.141	-5.265	7.109	-6.5	-13.484	-0.002

Interaction energy analysis for fragmet #1(A:5:ILE)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.028 / q_NPA : 0.019

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	7	ASP	-1	-0.863	-0.929	3.182	-1.076	2.388	0.110	-1.543	-2.030	0.011
4	A	8	GLU	-1	-0.885	-0.954	2.122	-3.752	-2.666	2.504	-1.590	-1.999	0.006
5	A	9	LEU	0	-0.018	-0.020	2.522	-2.406	-0.821	0.491	-0.551	-1.526	0.001
6	A	10	SER	0	-0.030	0.007	4.920	-0.505	-0.392	-0.001	-0.009	-0.103	0.000
7	A	11	TRP	0	0.011	0.008	6.780	-0.657	-0.657	0.000	0.000	0.000	0.000
8	A	12	ARG	1	0.776	0.896	6.320	-0.685	-0.685	0.000	0.000	0.000	0.000
9	A	13	GLY	0	0.021	0.014	9.422	-0.161	-0.161	0.000	0.000	0.000	0.000
10	A	14	LEU	0	-0.054	-0.043	6.322	-0.108	-0.108	0.000	0.000	0.000	0.000
11	A	15	ILE	0	0.036	0.016	6.777	-0.147	-0.147	0.000	0.000	0.000	0.000
12	A	16	ALA	0	-0.047	-0.006	9.853	0.065	0.065	0.000	0.000	0.000	0.000
13	A	17	GLN	0	-0.014	-0.016	12.396	0.039	0.039	0.000	0.000	0.000	0.000
14	A	18	SER	0	-0.035	-0.027	10.072	-0.042	-0.042	0.000	0.000	0.000	0.000
15	A	19	THR	0	0.023	0.015	11.829	0.017	0.017	0.000	0.000	0.000	0.000
16	A	20	ASP	-1	-0.882	-0.933	11.696	0.186	0.186	0.000	0.000	0.000	0.000
17	A	21	LEU	0	0.064	0.015	7.361	-0.065	-0.065	0.000	0.000	0.000	0.000
18	A	22	ASP	-1	-0.868	-0.915	8.308	0.460	0.460	0.000	0.000	0.000	0.000
19	A	23	THR	0	-0.072	-0.038	9.709	-0.047	-0.047	0.000	0.000	0.000	0.000
20	A	24	LEU	0	0.005	0.009	5.676	-0.071	-0.071	0.000	0.000	0.000	0.000
21	A	25	ALA	0	-0.003	-0.006	5.168	-0.188	-0.188	0.000	0.000	0.000	0.000
22	A	26	ALA	0	-0.038	-0.025	6.242	-0.190	-0.190	0.000	0.000	0.000	0.000
23	A	27	GLU	-1	-0.935	-0.973	8.187	-0.487	-0.487	0.000	0.000	0.000	0.000
24	A	28	ALA	0	0.010	0.011	3.110	-0.508	-0.161	0.087	-0.097	-0.338	0.000
25	A	29	GLN	0	0.019	-0.004	5.084	-0.685	-0.548	-0.001	-0.001	-0.135	0.000
26	A	30	ARG	1	0.870	0.951	7.021	0.278	0.278	0.000	0.000	0.000	0.000
27	A	31	GLY	0	0.027	0.021	7.965	0.089	0.089	0.000	0.000	0.000	0.000
28	A	32	PRO	0	-0.041	-0.015	7.688	-0.090	-0.090	0.000	0.000	0.000	0.000
29	A	33	MET	0	0.014	0.022	3.764	0.093	0.268	0.001	-0.027	-0.150	0.000
30	A	34	THR	0	0.017	0.005	8.461	-0.031	-0.031	0.000	0.000	0.000	0.000
31	A	35	VAL	0	-0.014	-0.001	5.536	0.064	0.064	0.000	0.000	0.000	0.000
32	A	36	TYR	0	0.015	-0.012	8.959	0.049	0.049	0.000	0.000	0.000	0.000
33	A	37	ALA	0	0.027	0.014	10.775	-0.014	-0.014	0.000	0.000	0.000	0.000
34	A	38	GLY	0	0.007	0.019	12.731	0.013	0.013	0.000	0.000	0.000	0.000
35	A	39	PHE	0	-0.041	-0.038	13.083	0.006	0.006	0.000	0.000	0.000	0.000
36	A	40	ASP	-1	-0.893	-0.946	18.689	-0.150	-0.150	0.000	0.000	0.000	0.000
37	A	41	PRO	0	-0.061	-0.019	21.120	0.013	0.013	0.000	0.000	0.000	0.000
38	A	42	THR	0	0.039	0.008	23.816	0.001	0.001	0.000	0.000	0.000	0.000
39	A	43	ALA	0	0.006	0.014	27.252	0.001	0.001	0.000	0.000	0.000	0.000
40	A	44	PRO	0	0.044	0.021	26.194	-0.008	-0.008	0.000	0.000	0.000	0.000
41	A	45	SER	0	0.011	-0.005	23.898	-0.002	-0.002	0.000	0.000	0.000	0.000
42	A	46	LEU	0	-0.010	0.019	17.518	0.004	0.004	0.000	0.000	0.000	0.000
43	A	47	HIS	0	0.018	-0.012	20.452	0.015	0.015	0.000	0.000	0.000	0.000
44	A	48	ALA	0	0.046	0.016	19.095	-0.014	-0.014	0.000	0.000	0.000	0.000
45	A	49	GLY	0	-0.051	-0.031	17.696	-0.003	-0.003	0.000	0.000	0.000	0.000
46	A	50	HIS	0	0.056	0.031	15.951	-0.004	-0.004	0.000	0.000	0.000	0.000
47	A	51	LEU	0	0.008	0.016	13.935	-0.037	-0.037	0.000	0.000	0.000	0.000
48	A	52	VAL	0	0.046	0.036	10.444	-0.039	-0.039	0.000	0.000	0.000	0.000
49	A	53	PRO	0	0.029	0.036	9.510	-0.071	-0.071	0.000	0.000	0.000	0.000
50	A	54	LEU	0	0.041	0.040	9.086	-0.116	-0.116	0.000	0.000	0.000	0.000
51	A	55	LEU	0	0.002	0.005	9.437	-0.075	-0.075	0.000	0.000	0.000	0.000
52	A	56	THR	0	-0.039	-0.053	4.763	-0.084	-0.023	-0.001	-0.001	-0.058	0.000
53	A	57	LEU	0	-0.004	-0.010	4.700	-0.455	-0.368	-0.001	-0.002	-0.084	0.000
54	A	58	ARG	1	0.874	0.952	6.400	0.170	0.170	0.000	0.000	0.000	0.000
55	A	59	ARG	1	0.808	0.906	3.163	-0.347	0.177	0.106	-0.114	-0.515	0.000
56	A	60	PHE	0	0.003	-0.002	2.894	-4.472	-1.056	1.285	-1.403	-3.298	-0.015
57	A	61	GLN	0	0.020	0.021	3.778	-0.156	-0.123	0.007	0.104	-0.144	0.000
58	A	62	ARG	1	0.896	0.957	5.450	0.458	0.458	0.000	0.000	0.000	0.000
59	A	63	ALA	0	-0.060	-0.031	2.242	-0.824	-0.336	2.156	-0.874	-1.770	-0.005
60	A	64	GLY	0	0.017	0.011	4.270	-0.424	-0.264	-0.001	-0.030	-0.129	0.000
61	A	65	HIS	0	-0.004	0.001	2.463	-0.492	0.708	0.367	-0.362	-1.205	0.000
62	A	66	ARG	1	0.934	0.973	6.859	0.640	0.640	0.000	0.000	0.000	0.000
63	A	67	PRO	0	-0.035	-0.004	8.736	-0.008	-0.008	0.000	0.000	0.000	0.000
64	A	68	ILE	0	0.019	-0.001	10.219	0.095	0.095	0.000	0.000	0.000	0.000
65	A	69	VAL	0	-0.015	-0.006	13.042	-0.019	-0.019	0.000	0.000	0.000	0.000
66	A	70	LEU	0	-0.032	-0.018	15.021	0.023	0.023	0.000	0.000	0.000	0.000
67	A	71	ALA	0	0.041	0.007	17.805	0.009	0.009	0.000	0.000	0.000	0.000
68	A	72	GLY	0	-0.009	-0.005	20.796	0.004	0.004	0.000	0.000	0.000	0.000
69	A	73	GLY	0	0.028	0.007	22.705	0.013	0.013	0.000	0.000	0.000	0.000
70	A	74	ALA	0	-0.030	-0.027	26.063	0.012	0.012	0.000	0.000	0.000	0.000
71	A	75	THR	0	0.000	-0.012	24.946	0.008	0.008	0.000	0.000	0.000	0.000
72	A	76	GLY	0	0.010	0.009	27.841	0.009	0.009	0.000	0.000	0.000	0.000
73	A	77	MET	0	-0.017	0.004	29.641	0.005	0.005	0.000	0.000	0.000	0.000
74	A	78	ILE	0	-0.058	-0.030	30.354	0.006	0.006	0.000	0.000	0.000	0.000
75	A	79	GLY	0	-0.039	-0.012	32.118	0.005	0.005	0.000	0.000	0.000	0.000
76	A	80	ASP	-1	-0.859	-0.933	33.172	-0.070	-0.070	0.000	0.000	0.000	0.000
77	A	81	PRO	0	-0.035	-0.029	36.159	0.001	0.001	0.000	0.000	0.000	0.000
78	A	82	ARG	1	0.832	0.944	37.736	0.067	0.067	0.000	0.000	0.000	0.000
79	A	83	ASP	-1	-0.826	-0.914	40.884	-0.051	-0.051	0.000	0.000	0.000	0.000
80	A	84	VAL	0	-0.005	-0.017	43.072	-0.001	-0.001	0.000	0.000	0.000	0.000
81	A	85	GLY	0	-0.044	-0.018	44.082	-0.001	-0.001	0.000	0.000	0.000	0.000
82	A	86	GLU	-1	-0.963	-0.984	42.628	-0.052	-0.052	0.000	0.000	0.000	0.000
83	A	87	ARG	1	0.884	0.955	38.133	0.066	0.066	0.000	0.000	0.000	0.000
84	A	88	SER	0	0.041	-0.002	39.626	-0.002	-0.002	0.000	0.000	0.000	0.000
85	A	89	LEU	0	-0.073	-0.032	39.964	-0.003	-0.003	0.000	0.000	0.000	0.000
86	A	90	ASN	0	0.060	0.030	37.910	-0.001	-0.001	0.000	0.000	0.000	0.000
87	A	91	GLU	-1	-0.873	-0.924	35.030	-0.083	-0.083	0.000	0.000	0.000	0.000
88	A	92	ALA	0	-0.010	-0.021	33.499	-0.005	-0.005	0.000	0.000	0.000	0.000
89	A	93	ASP	-1	-0.861	-0.927	32.918	-0.096	-0.096	0.000	0.000	0.000	0.000
90	A	94	THR	0	-0.023	-0.022	32.904	-0.005	-0.005	0.000	0.000	0.000	0.000
91	A	95	VAL	0	-0.033	-0.007	28.352	-0.007	-0.007	0.000	0.000	0.000	0.000
92	A	96	ALA	0	0.009	-0.008	28.207	-0.011	-0.011	0.000	0.000	0.000	0.000
93	A	97	GLU	-1	-0.935	-0.959	28.680	-0.099	-0.099	0.000	0.000	0.000	0.000
94	A	98	TRP	0	-0.071	-0.042	23.073	-0.011	-0.011	0.000	0.000	0.000	0.000
95	A	99	THR	0	-0.005	-0.013	22.840	-0.012	-0.012	0.000	0.000	0.000	0.000
96	A	100	GLU	-1	-0.895	-0.927	23.398	-0.179	-0.179	0.000	0.000	0.000	0.000
97	A	101	ARG	1	0.935	0.971	24.420	0.098	0.098	0.000	0.000	0.000	0.000
98	A	102	ILE	0	-0.021	-0.007	19.761	-0.005	-0.005	0.000	0.000	0.000	0.000
99	A	103	ARG	1	0.949	0.967	19.991	0.209	0.209	0.000	0.000	0.000	0.000
100	A	104	GLY	0	0.062	0.038	20.412	-0.011	-0.011	0.000	0.000	0.000	0.000
101	A	105	GLN	0	-0.034	-0.039	19.763	-0.011	-0.011	0.000	0.000	0.000	0.000
102	A	106	LEU	0	-0.004	-0.016	15.097	-0.014	-0.014	0.000	0.000	0.000	0.000
103	A	107	GLU	-1	-0.913	-0.949	15.742	-0.239	-0.239	0.000	0.000	0.000	0.000
104	A	108	ARG	1	0.843	0.945	17.134	0.157	0.157	0.000	0.000	0.000	0.000
105	A	109	PHE	0	-0.039	-0.051	12.196	0.007	0.007	0.000	0.000	0.000	0.000
106	A	110	VAL	0	-0.041	-0.027	10.363	-0.075	-0.075	0.000	0.000	0.000	0.000
107	A	111	ASP	-1	-0.887	-0.922	12.416	-0.306	-0.306	0.000	0.000	0.000	0.000
108	A	112	PHE	0	-0.046	-0.026	14.404	-0.049	-0.049	0.000	0.000	0.000	0.000
109	A	113	ASP	-1	-0.883	-0.956	16.731	-0.336	-0.336	0.000	0.000	0.000	0.000
110	A	114	ASP	-1	-0.917	-0.955	17.868	-0.275	-0.275	0.000	0.000	0.000	0.000
111	A	115	SER	0	0.011	-0.002	15.333	-0.002	-0.002	0.000	0.000	0.000	0.000
112	A	116	PRO	0	-0.055	-0.015	13.921	-0.005	-0.005	0.000	0.000	0.000	0.000
113	A	117	MET	0	-0.034	-0.031	10.362	-0.034	-0.034	0.000	0.000	0.000	0.000
114	A	118	GLY	0	0.062	0.059	12.167	-0.039	-0.039	0.000	0.000	0.000	0.000
115	A	119	ALA	0	-0.026	-0.013	13.229	-0.017	-0.017	0.000	0.000	0.000	0.000
116	A	120	ILE	0	-0.020	-0.013	14.410	0.053	0.053	0.000	0.000	0.000	0.000
117	A	121	VAL	0	-0.025	-0.016	16.021	-0.028	-0.028	0.000	0.000	0.000	0.000
118	A	122	GLU	-1	-0.818	-0.879	18.484	-0.240	-0.240	0.000	0.000	0.000	0.000
119	A	123	ASN	0	0.034	0.016	20.552	0.001	0.001	0.000	0.000	0.000	0.000
120	A	124	ASN	0	0.047	0.006	22.275	0.010	0.010	0.000	0.000	0.000	0.000
121	A	125	LEU	0	-0.005	-0.005	23.870	0.011	0.011	0.000	0.000	0.000	0.000
122	A	126	GLU	-1	-0.935	-0.969	24.348	-0.188	-0.188	0.000	0.000	0.000	0.000
123	A	127	TRP	0	-0.066	-0.037	20.649	0.000	0.000	0.000	0.000	0.000	0.000
124	A	128	THR	0	-0.044	-0.032	26.633	0.010	0.010	0.000	0.000	0.000	0.000
125	A	129	GLY	0	-0.012	0.003	29.231	0.009	0.009	0.000	0.000	0.000	0.000
126	A	130	SER	0	-0.015	-0.008	31.551	0.005	0.005	0.000	0.000	0.000	0.000
127	A	131	LEU	0	-0.053	0.002	29.849	0.004	0.004	0.000	0.000	0.000	0.000
128	A	132	SER	0	0.005	-0.005	32.878	0.007	0.007	0.000	0.000	0.000	0.000
129	A	133	ALA	0	0.045	0.004	35.633	-0.001	-0.001	0.000	0.000	0.000	0.000
130	A	134	ILE	0	-0.002	-0.006	37.181	0.001	0.001	0.000	0.000	0.000	0.000
131	A	135	GLU	-1	-0.821	-0.901	33.460	-0.093	-0.093	0.000	0.000	0.000	0.000
132	A	136	PHE	0	0.025	0.016	30.656	-0.001	-0.001	0.000	0.000	0.000	0.000
133	A	137	LEU	0	0.018	0.003	33.105	-0.001	-0.001	0.000	0.000	0.000	0.000
134	A	138	ARG	1	0.811	0.913	35.580	0.080	0.080	0.000	0.000	0.000	0.000
135	A	139	ASP	-1	-0.861	-0.949	31.212	-0.089	-0.089	0.000	0.000	0.000	0.000
136	A	140	ILE	0	-0.020	-0.009	28.012	-0.004	-0.004	0.000	0.000	0.000	0.000
137	A	141	GLY	0	0.010	-0.008	30.421	0.001	0.001	0.000	0.000	0.000	0.000
138	A	142	LYS	1	0.934	0.967	32.951	0.065	0.065	0.000	0.000	0.000	0.000
139	A	143	HIS	0	-0.045	-0.003	28.612	0.007	0.007	0.000	0.000	0.000	0.000
140	A	144	PHE	0	-0.009	-0.002	26.114	-0.001	-0.001	0.000	0.000	0.000	0.000
141	A	145	SER	0	0.017	0.028	31.075	0.004	0.004	0.000	0.000	0.000	0.000
142	A	146	VAL	0	0.118	0.035	32.484	-0.002	-0.002	0.000	0.000	0.000	0.000
143	A	147	ASN	0	0.021	0.001	34.362	0.001	0.001	0.000	0.000	0.000	0.000
144	A	148	VAL	0	-0.017	-0.015	28.767	0.002	0.002	0.000	0.000	0.000	0.000
145	A	149	MET	0	-0.062	-0.033	29.620	-0.001	-0.001	0.000	0.000	0.000	0.000
146	A	150	LEU	0	0.012	0.001	30.897	-0.001	-0.001	0.000	0.000	0.000	0.000
147	A	151	ALA	0	-0.015	0.009	30.758	0.003	0.003	0.000	0.000	0.000	0.000
148	A	152	ARG	1	0.945	0.979	23.994	0.077	0.077	0.000	0.000	0.000	0.000
149	A	153	ASP	-1	-0.765	-0.874	28.074	-0.017	-0.017	0.000	0.000	0.000	0.000
150	A	154	THR	0	-0.065	-0.025	25.330	0.001	0.001	0.000	0.000	0.000	0.000
151	A	155	ILE	0	-0.031	-0.019	28.172	-0.001	-0.001	0.000	0.000	0.000	0.000
152	A	156	ARG	1	0.885	0.927	31.002	0.014	0.014	0.000	0.000	0.000	0.000
153	A	157	ARG	1	0.948	0.962	27.791	0.025	0.025	0.000	0.000	0.000	0.000
154	A	158	ARG	1	0.922	0.970	28.937	0.060	0.060	0.000	0.000	0.000	0.000
155	A	159	LEU	0	-0.009	0.010	33.848	-0.002	-0.002	0.000	0.000	0.000	0.000
156	A	160	ALA	0	-0.005	0.007	36.474	0.002	0.002	0.000	0.000	0.000	0.000
157	A	161	GLY	0	-0.016	-0.009	39.005	-0.001	-0.001	0.000	0.000	0.000	0.000
158	A	162	GLU	-1	-0.933	-0.977	41.388	-0.029	-0.029	0.000	0.000	0.000	0.000
159	A	163	GLY	0	-0.065	-0.005	38.146	-0.001	-0.001	0.000	0.000	0.000	0.000
160	A	164	ILE	0	-0.009	-0.015	33.644	-0.002	-0.002	0.000	0.000	0.000	0.000
161	A	165	SER	0	0.015	0.019	36.147	0.000	0.000	0.000	0.000	0.000	0.000
162	A	166	TYR	0	0.049	-0.004	35.927	-0.001	-0.001	0.000	0.000	0.000	0.000
163	A	167	THR	0	0.057	0.047	33.265	-0.003	-0.003	0.000	0.000	0.000	0.000
164	A	168	GLU	-1	-0.852	-0.931	31.706	-0.063	-0.063	0.000	0.000	0.000	0.000
165	A	169	PHE	0	-0.083	-0.036	30.776	-0.004	-0.004	0.000	0.000	0.000	0.000
166	A	170	SER	0	-0.025	-0.046	31.339	-0.001	-0.001	0.000	0.000	0.000	0.000
167	A	171	TYR	0	0.050	0.026	26.886	-0.005	-0.005	0.000	0.000	0.000	0.000
168	A	172	LEU	0	-0.059	-0.012	24.341	-0.010	-0.010	0.000	0.000	0.000	0.000
169	A	173	LEU	0	0.015	-0.001	25.184	-0.010	-0.010	0.000	0.000	0.000	0.000
170	A	174	LEU	0	0.020	0.008	26.242	-0.007	-0.007	0.000	0.000	0.000	0.000
171	A	175	GLN	0	0.035	0.022	20.735	-0.024	-0.024	0.000	0.000	0.000	0.000
172	A	176	ALA	0	-0.034	-0.026	21.476	-0.017	-0.017	0.000	0.000	0.000	0.000
173	A	177	ASN	0	-0.017	-0.030	21.766	-0.009	-0.009	0.000	0.000	0.000	0.000
174	A	178	ASP	-1	-0.766	-0.868	20.328	-0.194	-0.194	0.000	0.000	0.000	0.000
175	A	179	TYR	0	-0.048	-0.052	13.229	-0.029	-0.029	0.000	0.000	0.000	0.000
176	A	180	VAL	0	-0.015	-0.019	18.687	-0.015	-0.015	0.000	0.000	0.000	0.000
177	A	181	GLU	-1	-0.897	-0.955	21.125	-0.172	-0.172	0.000	0.000	0.000	0.000
178	A	182	LEU	0	0.068	0.022	16.186	-0.007	-0.007	0.000	0.000	0.000	0.000
179	A	183	HIS	0	-0.092	-0.046	15.741	0.000	0.000	0.000	0.000	0.000	0.000
180	A	184	ARG	1	0.878	0.940	18.026	0.157	0.157	0.000	0.000	0.000	0.000
181	A	185	ARG	1	0.909	0.965	20.426	0.188	0.188	0.000	0.000	0.000	0.000
182	A	186	HIS	1	0.788	0.868	15.945	0.315	0.315	0.000	0.000	0.000	0.000
183	A	187	GLY	0	0.048	0.043	15.461	-0.042	-0.042	0.000	0.000	0.000	0.000
184	A	188	CYS	0	-0.101	-0.026	12.161	-0.033	-0.033	0.000	0.000	0.000	0.000
185	A	189	THR	0	-0.006	-0.022	9.828	0.053	0.053	0.000	0.000	0.000	0.000
186	A	190	LEU	0	0.038	0.019	6.401	0.025	0.025	0.000	0.000	0.000	0.000
187	A	191	GLN	0	0.038	0.042	10.468	-0.026	-0.026	0.000	0.000	0.000	0.000
188	A	192	ILE	0	-0.032	-0.034	6.945	0.019	0.019	0.000	0.000	0.000	0.000
189	A	193	GLY	0	0.029	-0.002	10.449	0.034	0.034	0.000	0.000	0.000	0.000
190	A	194	GLY	0	0.019	0.019	12.180	-0.001	-0.001	0.000	0.000	0.000	0.000
191	A	195	ALA	0	0.043	0.000	14.731	-0.004	-0.004	0.000	0.000	0.000	0.000
192	A	196	ASP	-1	-0.917	-0.970	16.185	-0.100	-0.100	0.000	0.000	0.000	0.000
193	A	197	GLN	0	0.027	0.006	16.504	0.005	0.005	0.000	0.000	0.000	0.000
194	A	198	TRP	0	0.057	0.046	13.475	-0.013	-0.013	0.000	0.000	0.000	0.000
195	A	199	GLY	0	-0.013	-0.012	17.673	-0.004	-0.004	0.000	0.000	0.000	0.000
196	A	200	ASN	0	-0.079	-0.068	20.227	-0.010	-0.010	0.000	0.000	0.000	0.000
197	A	201	ILE	0	0.088	0.069	13.950	-0.002	-0.002	0.000	0.000	0.000	0.000
198	A	202	ILE	0	0.000	0.000	16.583	-0.010	-0.010	0.000	0.000	0.000	0.000
199	A	203	ALA	0	-0.083	-0.039	18.529	0.011	0.011	0.000	0.000	0.000	0.000
200	A	204	GLY	0	0.075	0.040	19.479	0.008	0.008	0.000	0.000	0.000	0.000
201	A	205	VAL	0	0.008	0.021	15.446	0.008	0.008	0.000	0.000	0.000	0.000
202	A	206	ARG	1	0.886	0.939	18.185	0.093	0.093	0.000	0.000	0.000	0.000
203	A	207	LEU	0	0.013	0.009	21.596	0.008	0.008	0.000	0.000	0.000	0.000
204	A	208	VAL	0	0.024	0.011	18.116	0.007	0.007	0.000	0.000	0.000	0.000
205	A	209	ARG	1	0.923	0.977	17.363	0.118	0.118	0.000	0.000	0.000	0.000
206	A	210	GLN	0	-0.060	-0.034	21.928	0.003	0.003	0.000	0.000	0.000	0.000
207	A	211	LYS	1	0.876	0.953	24.885	0.124	0.124	0.000	0.000	0.000	0.000
208	A	212	LEU	0	-0.038	-0.025	21.559	0.005	0.005	0.000	0.000	0.000	0.000
209	A	213	GLY	0	-0.016	0.014	23.153	-0.004	-0.004	0.000	0.000	0.000	0.000
210	A	214	ALA	0	-0.002	0.007	17.744	0.008	0.008	0.000	0.000	0.000	0.000
211	A	215	THR	0	-0.051	-0.031	14.827	0.018	0.018	0.000	0.000	0.000	0.000
212	A	216	VAL	0	0.017	0.029	13.585	-0.014	-0.014	0.000	0.000	0.000	0.000
213	A	217	HIS	0	-0.020	-0.016	10.053	0.103	0.103	0.000	0.000	0.000	0.000
214	A	218	ALA	0	0.012	0.019	11.761	-0.038	-0.038	0.000	0.000	0.000	0.000
215	A	219	LEU	0	0.016	0.014	5.699	0.057	0.057	0.000	0.000	0.000	0.000
216	A	220	THR	0	-0.046	-0.027	9.858	-0.043	-0.043	0.000	0.000	0.000	0.000
217	A	221	VAL	0	0.022	0.019	8.419	0.040	0.040	0.000	0.000	0.000	0.000
218	A	222	PRO	0	-0.024	-0.019	10.869	0.019	0.019	0.000	0.000	0.000	0.000
219	A	223	LEU	0	-0.039	-0.012	13.976	-0.025	-0.025	0.000	0.000	0.000	0.000
220	A	224	VAL	0	-0.021	-0.008	15.541	0.024	0.024	0.000	0.000	0.000	0.000
221	A	225	THR	0	-0.044	-0.023	17.992	-0.011	-0.011	0.000	0.000	0.000	0.000
222	A	226	ALA	0	0.025	0.028	21.216	0.014	0.014	0.000	0.000	0.000	0.000
223	A	227	ALA	0	0.003	-0.022	23.442	0.003	0.003	0.000	0.000	0.000	0.000
224	A	228	ASP	-1	-0.889	-0.927	24.773	0.025	0.025	0.000	0.000	0.000	0.000
225	A	229	GLY	0	-0.016	-0.010	26.324	-0.004	-0.004	0.000	0.000	0.000	0.000
226	A	230	THR	0	-0.077	-0.036	26.757	-0.010	-0.010	0.000	0.000	0.000	0.000
227	A	231	LYS	1	0.972	0.970	22.146	0.057	0.057	0.000	0.000	0.000	0.000
228	A	232	PHE	0	0.024	0.016	18.360	0.001	0.001	0.000	0.000	0.000	0.000
229	A	233	GLY	0	-0.010	-0.011	22.038	-0.010	-0.010	0.000	0.000	0.000	0.000
230	A	234	LYS	1	0.855	0.922	22.848	0.050	0.050	0.000	0.000	0.000	0.000
231	A	235	SER	0	0.028	0.002	26.544	0.006	0.006	0.000	0.000	0.000	0.000
232	A	236	THR	0	-0.017	-0.019	29.458	0.001	0.001	0.000	0.000	0.000	0.000
233	A	237	GLY	0	0.066	0.039	31.980	0.004	0.004	0.000	0.000	0.000	0.000
234	A	238	GLY	0	-0.015	0.004	32.531	-0.002	-0.002	0.000	0.000	0.000	0.000
235	A	239	GLY	0	-0.017	-0.013	29.317	0.000	0.000	0.000	0.000	0.000	0.000
236	A	240	SER	0	-0.043	-0.029	25.127	0.005	0.005	0.000	0.000	0.000	0.000
237	A	241	LEU	0	0.041	0.051	23.728	0.003	0.003	0.000	0.000	0.000	0.000
238	A	242	TRP	0	0.011	-0.019	23.359	-0.011	-0.011	0.000	0.000	0.000	0.000
239	A	243	LEU	0	0.003	-0.001	18.269	0.005	0.005	0.000	0.000	0.000	0.000
240	A	244	ASP	-1	-0.838	-0.929	22.845	-0.096	-0.096	0.000	0.000	0.000	0.000
241	A	245	PRO	0	-0.014	0.002	26.100	0.008	0.008	0.000	0.000	0.000	0.000
242	A	246	GLN	0	-0.014	-0.018	28.387	0.006	0.006	0.000	0.000	0.000	0.000
243	A	247	MET	0	-0.063	-0.010	28.415	0.001	0.001	0.000	0.000	0.000	0.000
244	A	248	THR	0	-0.039	-0.017	26.805	0.005	0.005	0.000	0.000	0.000	0.000
245	A	249	SER	0	0.078	0.053	28.162	-0.004	-0.004	0.000	0.000	0.000	0.000
246	A	250	PRO	0	0.056	0.007	26.865	0.002	0.002	0.000	0.000	0.000	0.000
247	A	251	TYR	0	0.000	0.002	27.422	0.004	0.004	0.000	0.000	0.000	0.000
248	A	252	ALA	0	0.066	0.034	29.233	0.004	0.004	0.000	0.000	0.000	0.000
249	A	253	TRP	0	-0.028	-0.008	19.261	0.003	0.003	0.000	0.000	0.000	0.000
250	A	254	TYR	0	-0.019	-0.024	24.914	0.008	0.008	0.000	0.000	0.000	0.000
251	A	255	GLN	0	-0.003	-0.021	25.912	0.011	0.011	0.000	0.000	0.000	0.000
252	A	256	TYR	0	0.012	0.029	22.362	0.006	0.006	0.000	0.000	0.000	0.000
253	A	257	PHE	0	0.026	0.009	19.251	0.007	0.007	0.000	0.000	0.000	0.000
254	A	258	VAL	0	-0.040	0.007	23.726	0.012	0.012	0.000	0.000	0.000	0.000
255	A	259	ASN	0	-0.102	-0.064	26.343	0.012	0.012	0.000	0.000	0.000	0.000
256	A	260	THR	0	-0.012	-0.009	21.525	0.000	0.000	0.000	0.000	0.000	0.000
257	A	261	ALA	0	0.020	0.010	24.849	0.005	0.005	0.000	0.000	0.000	0.000
258	A	262	ASP	-1	-0.808	-0.925	24.482	0.064	0.064	0.000	0.000	0.000	0.000
259	A	263	ALA	0	-0.047	-0.019	24.136	0.009	0.009	0.000	0.000	0.000	0.000
260	A	264	ASP	-1	-0.821	-0.909	20.909	0.065	0.065	0.000	0.000	0.000	0.000
261	A	265	VAL	0	-0.023	-0.008	19.560	0.006	0.006	0.000	0.000	0.000	0.000
262	A	266	ILE	0	0.072	0.041	17.272	-0.007	-0.007	0.000	0.000	0.000	0.000
263	A	267	ARG	1	0.841	0.937	15.302	-0.062	-0.062	0.000	0.000	0.000	0.000
264	A	268	TYR	0	0.044	0.000	14.622	-0.004	-0.004	0.000	0.000	0.000	0.000
265	A	269	LEU	0	0.019	0.026	14.724	-0.020	-0.020	0.000	0.000	0.000	0.000
266	A	270	ARG	1	0.892	1.017	11.143	-0.312	-0.312	0.000	0.000	0.000	0.000
267	A	271	TRP	0	-0.026	-0.040	10.455	-0.023	-0.023	0.000	0.000	0.000	0.000
268	A	272	PHE	0	-0.036	-0.029	10.587	-0.062	-0.062	0.000	0.000	0.000	0.000
269	A	273	THR	0	-0.028	-0.048	12.181	-0.027	-0.027	0.000	0.000	0.000	0.000
270	A	274	PHE	0	0.020	-0.028	6.600	0.015	0.015	0.000	0.000	0.000	0.000
271	A	275	LEU	0	-0.002	0.027	10.827	0.032	0.032	0.000	0.000	0.000	0.000
272	A	276	SER	0	0.022	-0.001	11.518	0.065	0.065	0.000	0.000	0.000	0.000
273	A	277	ALA	0	0.036	0.000	12.163	-0.037	-0.037	0.000	0.000	0.000	0.000
274	A	278	ASP	-1	-0.876	-0.931	13.582	0.326	0.326	0.000	0.000	0.000	0.000
275	A	279	GLU	-1	-0.810	-0.915	15.351	0.099	0.099	0.000	0.000	0.000	0.000
276	A	280	LEU	0	-0.078	-0.037	12.887	-0.034	-0.034	0.000	0.000	0.000	0.000
277	A	281	ALA	0	0.048	0.027	17.295	-0.028	-0.028	0.000	0.000	0.000	0.000
278	A	282	GLU	-1	-0.959	-0.968	19.550	0.120	0.120	0.000	0.000	0.000	0.000
279	A	283	LEU	0	-0.017	-0.028	19.278	-0.024	-0.024	0.000	0.000	0.000	0.000
280	A	284	GLU	-1	-0.939	-0.964	20.556	0.201	0.201	0.000	0.000	0.000	0.000
281	A	285	GLN	0	-0.026	-0.019	22.426	-0.003	-0.003	0.000	0.000	0.000	0.000
282	A	286	ALA	0	-0.056	-0.030	25.106	-0.015	-0.015	0.000	0.000	0.000	0.000
283	A	287	THR	0	-0.047	-0.026	24.051	-0.014	-0.014	0.000	0.000	0.000	0.000
284	A	288	ALA	0	-0.006	0.002	26.561	-0.008	-0.008	0.000	0.000	0.000	0.000
285	A	289	GLN	0	-0.020	-0.007	28.408	-0.009	-0.009	0.000	0.000	0.000	0.000
286	A	290	ARG	1	0.876	0.943	28.807	-0.078	-0.078	0.000	0.000	0.000	0.000
287	A	291	PRO	0	0.110	0.070	29.510	-0.005	-0.005	0.000	0.000	0.000	0.000
288	A	292	GLN	0	0.012	-0.005	30.598	-0.003	-0.003	0.000	0.000	0.000	0.000
289	A	293	GLN	0	-0.062	-0.037	30.318	-0.002	-0.002	0.000	0.000	0.000	0.000
290	A	294	ARG	1	0.931	0.978	27.927	-0.034	-0.034	0.000	0.000	0.000	0.000
291	A	295	ALA	0	0.000	0.001	25.659	-0.006	-0.006	0.000	0.000	0.000	0.000
292	A	296	ALA	0	0.064	0.042	21.822	-0.005	-0.005	0.000	0.000	0.000	0.000
293	A	297	GLN	0	-0.004	-0.030	21.884	-0.004	-0.004	0.000	0.000	0.000	0.000
294	A	298	ARG	1	0.887	0.942	23.766	-0.035	-0.035	0.000	0.000	0.000	0.000
295	A	299	ARG	1	0.937	0.993	18.188	-0.049	-0.049	0.000	0.000	0.000	0.000
296	A	300	LEU	0	0.026	0.021	17.672	-0.011	-0.011	0.000	0.000	0.000	0.000
297	A	301	ALA	0	-0.003	0.000	20.037	-0.016	-0.016	0.000	0.000	0.000	0.000
298	A	302	SER	0	-0.016	0.001	22.480	-0.014	-0.014	0.000	0.000	0.000	0.000
299	A	303	GLU	-1	-0.878	-0.961	15.859	-0.046	-0.046	0.000	0.000	0.000	0.000
300	A	304	LEU	0	0.009	-0.009	15.763	-0.024	-0.024	0.000	0.000	0.000	0.000
301	A	305	THR	0	-0.035	-0.028	18.798	-0.012	-0.012	0.000	0.000	0.000	0.000
302	A	306	VAL	0	0.001	0.028	18.985	-0.009	-0.009	0.000	0.000	0.000	0.000
303	A	307	LEU	0	-0.070	-0.026	14.107	-0.014	-0.014	0.000	0.000	0.000	0.000
304	A	308	VAL	0	-0.004	-0.007	17.894	-0.018	-0.018	0.000	0.000	0.000	0.000
305	A	309	HIS	0	0.008	-0.004	20.210	0.001	0.001	0.000	0.000	0.000	0.000
306	A	310	GLY	0	-0.022	0.003	22.091	0.004	0.004	0.000	0.000	0.000	0.000
307	A	311	GLU	-1	-0.851	-0.937	22.003	-0.056	-0.056	0.000	0.000	0.000	0.000
308	A	312	ALA	0	-0.015	0.002	24.633	0.009	0.009	0.000	0.000	0.000	0.000
309	A	313	ALA	0	0.068	0.022	26.713	0.008	0.008	0.000	0.000	0.000	0.000
310	A	314	THR	0	0.013	-0.001	24.094	0.005	0.005	0.000	0.000	0.000	0.000
311	A	315	ALA	0	0.032	0.019	26.699	0.008	0.008	0.000	0.000	0.000	0.000
312	A	316	ALA	0	-0.006	0.019	29.290	0.007	0.007	0.000	0.000	0.000	0.000
313	A	317	VAL	0	0.023	0.017	28.713	0.005	0.005	0.000	0.000	0.000	0.000
314	A	318	GLU	-1	-0.881	-0.919	26.857	-0.011	-0.011	0.000	0.000	0.000	0.000
315	A	319	HIS	0	-0.100	-0.082	30.906	0.008	0.008	0.000	0.000	0.000	0.000
316	A	320	ALA	0	0.038	0.027	34.124	0.004	0.004	0.000	0.000	0.000	0.000
317	A	321	SER	0	-0.014	-0.025	32.313	0.004	0.004	0.000	0.000	0.000	0.000
318	A	322	ARG	1	0.840	0.922	32.004	0.014	0.014	0.000	0.000	0.000	0.000
319	A	323	ALA	0	0.014	-0.001	36.384	0.002	0.002	0.000	0.000	0.000	0.000
320	A	324	LEU	0	0.038	0.029	37.890	0.002	0.002	0.000	0.000	0.000	0.000
321	A	325	PHE	0	-0.071	-0.028	36.316	0.002	0.002	0.000	0.000	0.000	0.000
322	A	326	GLY	0	-0.027	-0.022	40.966	0.003	0.003	0.000	0.000	0.000	0.000
323	A	327	ARG	1	0.885	0.962	35.858	-0.005	-0.005	0.000	0.000	0.000	0.000
324	A	328	GLY	0	0.035	-0.001	38.680	0.000	0.000	0.000	0.000	0.000	0.000
325	A	329	GLU	-1	-0.900	-0.946	40.444	-0.012	-0.012	0.000	0.000	0.000	0.000
326	A	330	LEU	0	0.050	0.003	40.942	-0.002	-0.002	0.000	0.000	0.000	0.000
327	A	331	ALA	0	-0.001	0.000	42.117	-0.002	-0.002	0.000	0.000	0.000	0.000
328	A	332	ARG	1	0.897	0.940	39.286	0.013	0.013	0.000	0.000	0.000	0.000
329	A	333	LEU	0	-0.044	0.006	36.998	-0.002	-0.002	0.000	0.000	0.000	0.000
330	A	334	ASP	-1	-0.749	-0.864	34.967	-0.045	-0.045	0.000	0.000	0.000	0.000
331	A	335	GLU	-1	-0.903	-0.955	37.779	-0.031	-0.031	0.000	0.000	0.000	0.000
332	A	336	ALA	0	0.015	0.004	35.260	0.001	0.001	0.000	0.000	0.000	0.000
333	A	337	THR	0	-0.057	-0.039	32.794	0.000	0.000	0.000	0.000	0.000	0.000
334	A	338	LEU	0	-0.025	-0.017	35.225	0.002	0.002	0.000	0.000	0.000	0.000
335	A	339	ALA	0	0.023	0.018	38.211	0.002	0.002	0.000	0.000	0.000	0.000
336	A	340	ALA	0	-0.005	-0.005	33.696	0.001	0.001	0.000	0.000	0.000	0.000
337	A	341	ALA	0	-0.017	-0.020	35.521	0.002	0.002	0.000	0.000	0.000	0.000
338	A	342	LEU	0	-0.055	-0.034	36.404	0.003	0.003	0.000	0.000	0.000	0.000
339	A	343	ARG	1	0.830	0.919	37.264	0.031	0.031	0.000	0.000	0.000	0.000
340	A	344	GLU	-1	-0.928	-0.950	33.586	-0.032	-0.032	0.000	0.000	0.000	0.000
341	A	345	THR	0	-0.133	-0.067	36.936	0.003	0.003	0.000	0.000	0.000	0.000
342	A	346	THR	0	-0.003	0.006	40.138	-0.002	-0.002	0.000	0.000	0.000	0.000
343	A	347	VAL	0	-0.002	-0.014	42.740	0.001	0.001	0.000	0.000	0.000	0.000
344	A	348	ALA	0	-0.002	0.007	45.184	0.000	0.000	0.000	0.000	0.000	0.000
345	A	349	GLU	-1	-0.874	-0.951	46.774	-0.023	-0.023	0.000	0.000	0.000	0.000
346	A	350	LEU	0	-0.025	-0.002	50.071	0.001	0.001	0.000	0.000	0.000	0.000
347	A	351	LYS	1	0.908	0.953	50.655	0.020	0.020	0.000	0.000	0.000	0.000
348	A	352	PRO	0	-0.026	-0.020	55.138	0.001	0.001	0.000	0.000	0.000	0.000
349	A	353	GLY	0	0.002	0.001	58.247	0.000	0.000	0.000	0.000	0.000	0.000
350	A	354	SER	0	-0.048	-0.016	57.212	0.001	0.001	0.000	0.000	0.000	0.000
351	A	355	PRO	0	0.026	0.008	58.863	0.000	0.000	0.000	0.000	0.000	0.000
352	A	356	ASP	-1	-0.843	-0.925	57.766	-0.013	-0.013	0.000	0.000	0.000	0.000
353	A	357	GLY	0	0.024	0.012	57.454	0.000	0.000	0.000	0.000	0.000	0.000
354	A	358	ILE	0	0.019	0.002	53.859	0.000	0.000	0.000	0.000	0.000	0.000
355	A	359	VAL	0	-0.010	-0.016	55.888	0.000	0.000	0.000	0.000	0.000	0.000
356	A	360	ASP	-1	-0.896	-0.951	57.165	-0.008	-0.008	0.000	0.000	0.000	0.000
357	A	361	LEU	0	0.032	0.019	52.789	0.000	0.000	0.000	0.000	0.000	0.000
358	A	362	LEU	0	-0.035	0.012	51.896	0.000	0.000	0.000	0.000	0.000	0.000
359	A	363	VAL	0	-0.056	-0.031	52.399	0.000	0.000	0.000	0.000	0.000	0.000
360	A	364	ALA	0	-0.023	0.000	52.999	0.000	0.000	0.000	0.000	0.000	0.000
361	A	365	SER	0	-0.032	-0.061	48.306	0.000	0.000	0.000	0.000	0.000	0.000
362	A	366	GLY	0	0.019	0.019	47.903	0.000	0.000	0.000	0.000	0.000	0.000
363	A	367	LEU	0	-0.066	-0.022	46.375	0.002	0.002	0.000	0.000	0.000	0.000
364	A	368	SER	0	-0.056	-0.046	49.766	0.002	0.002	0.000	0.000	0.000	0.000
365	A	369	ALA	0	0.041	0.030	53.296	-0.001	-0.001	0.000	0.000	0.000	0.000
366	A	370	SER	0	-0.002	-0.007	55.009	-0.001	-0.001	0.000	0.000	0.000	0.000
367	A	371	LYS	1	1.089	1.031	58.135	0.004	0.004	0.000	0.000	0.000	0.000
368	A	372	GLY	0	0.010	0.015	60.522	0.000	0.000	0.000	0.000	0.000	0.000
369	A	373	ALA	0	-0.001	-0.013	57.263	0.000	0.000	0.000	0.000	0.000	0.000
370	A	374	ALA	0	0.048	0.036	56.399	0.001	0.001	0.000	0.000	0.000	0.000
371	A	375	ARG	1	0.876	0.934	57.413	0.001	0.001	0.000	0.000	0.000	0.000
372	A	376	ARG	1	0.848	0.920	56.478	-0.004	-0.004	0.000	0.000	0.000	0.000
373	A	377	THR	0	-0.058	-0.049	54.041	0.000	0.000	0.000	0.000	0.000	0.000
374	A	378	ILE	0	0.020	0.022	55.531	0.000	0.000	0.000	0.000	0.000	0.000
375	A	379	HIS	0	-0.022	-0.011	57.098	0.000	0.000	0.000	0.000	0.000	0.000
376	A	380	GLU	-1	-0.930	-0.975	57.571	0.006	0.006	0.000	0.000	0.000	0.000
377	A	381	GLY	0	-0.019	-0.004	53.485	0.001	0.001	0.000	0.000	0.000	0.000
378	A	382	GLY	0	-0.011	0.000	52.375	0.000	0.000	0.000	0.000	0.000	0.000
379	A	383	VAL	0	0.052	0.033	51.385	0.000	0.000	0.000	0.000	0.000	0.000
380	A	384	SER	0	-0.105	-0.064	48.473	0.001	0.001	0.000	0.000	0.000	0.000
381	A	385	VAL	0	0.035	0.024	49.570	-0.001	-0.001	0.000	0.000	0.000	0.000
382	A	386	ASN	0	0.055	0.024	46.857	0.000	0.000	0.000	0.000	0.000	0.000
383	A	387	ASN	0	-0.059	-0.043	43.134	0.001	0.001	0.000	0.000	0.000	0.000
384	A	388	ILE	0	0.060	0.046	47.473	0.001	0.001	0.000	0.000	0.000	0.000
385	A	389	ARG	1	0.787	0.908	50.272	-0.002	-0.002	0.000	0.000	0.000	0.000
386	A	390	VAL	0	0.003	0.008	53.216	0.000	0.000	0.000	0.000	0.000	0.000
387	A	391	ASP	-1	-0.843	-0.933	55.868	0.001	0.001	0.000	0.000	0.000	0.000
388	A	392	ASN	0	-0.046	-0.031	59.113	0.000	0.000	0.000	0.000	0.000	0.000
389	A	393	GLU	-1	-0.832	-0.906	60.273	-0.002	-0.002	0.000	0.000	0.000	0.000
390	A	394	GLU	-1	-0.910	-0.961	61.365	-0.005	-0.005	0.000	0.000	0.000	0.000
391	A	395	TRP	0	-0.019	0.008	54.422	-0.001	-0.001	0.000	0.000	0.000	0.000
392	A	396	VAL	0	0.052	0.016	59.380	0.000	0.000	0.000	0.000	0.000	0.000
393	A	397	PRO	0	-0.043	-0.018	54.991	0.000	0.000	0.000	0.000	0.000	0.000
394	A	398	GLN	0	0.033	0.023	56.767	-0.001	-0.001	0.000	0.000	0.000	0.000
395	A	399	SER	0	-0.009	-0.021	55.618	-0.001	-0.001	0.000	0.000	0.000	0.000
396	A	400	SER	0	-0.011	-0.018	54.027	-0.001	-0.001	0.000	0.000	0.000	0.000
397	A	401	ASP	-1	-0.903	-0.943	52.444	-0.011	-0.011	0.000	0.000	0.000	0.000
398	A	402	PHE	0	-0.064	-0.031	50.101	0.000	0.000	0.000	0.000	0.000	0.000
399	A	403	LEU	0	0.037	0.002	43.799	-0.001	-0.001	0.000	0.000	0.000	0.000
400	A	404	HIS	0	-0.021	-0.013	41.329	-0.001	-0.001	0.000	0.000	0.000	0.000
401	A	405	GLY	0	0.001	0.012	46.424	-0.001	-0.001	0.000	0.000	0.000	0.000
402	A	406	ARG	1	0.857	0.927	45.537	0.027	0.027	0.000	0.000	0.000	0.000
403	A	407	TRP	0	0.033	0.000	42.451	0.002	0.002	0.000	0.000	0.000	0.000
404	A	408	LEU	0	0.006	0.018	46.673	0.001	0.001	0.000	0.000	0.000	0.000
405	A	409	VAL	0	0.006	-0.007	43.138	0.000	0.000	0.000	0.000	0.000	0.000
406	A	410	LEU	0	0.018	0.025	45.957	0.002	0.002	0.000	0.000	0.000	0.000
407	A	411	ARG	1	0.890	0.945	43.486	0.002	0.002	0.000	0.000	0.000	0.000
408	A	412	ARG	1	0.950	1.003	46.940	-0.001	-0.001	0.000	0.000	0.000	0.000
409	A	413	GLY	0	0.054	0.043	47.099	0.001	0.001	0.000	0.000	0.000	0.000
410	A	414	LYS	1	0.902	0.936	42.090	-0.007	-0.007	0.000	0.000	0.000	0.000
411	A	415	ARG	1	0.890	0.932	38.587	-0.008	-0.008	0.000	0.000	0.000	0.000
412	A	416	SER	0	0.040	0.014	41.116	-0.001	-0.001	0.000	0.000	0.000	0.000
413	A	417	ILE	0	0.014	-0.008	39.661	0.001	0.001	0.000	0.000	0.000	0.000
414	A	418	ALA	0	0.047	0.031	43.235	0.000	0.000	0.000	0.000	0.000	0.000
415	A	419	GLY	0	0.029	0.027	44.667	0.000	0.000	0.000	0.000	0.000	0.000
416	A	420	VAL	0	-0.001	0.005	45.522	0.000	0.000	0.000	0.000	0.000	0.000
417	A	421	GLU	-1	-0.803	-0.891	45.297	-0.028	-0.028	0.000	0.000	0.000	0.000
418	A	422	ARG	1	0.898	0.974	48.174	0.017	0.017	0.000	0.000	0.000	0.000
419	A	423	ILE	0	-0.008	0.001	49.745	-0.001	-0.001	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:5:ILE)