FMO DATABASE

FMODB ID: RYY98

Calculation Name: 3LKD-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3LKD

Chain ID: A

ChEMBL ID:

UniProt ID: Q5M500

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	OptAll
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	471
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-9197029.93434
FMO2-HF: Nuclear repulsion	9009487.925558
FMO2-HF: Total energy	-187542.008782
FMO2-MP2: Total energy	-188089.956613

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:6:GLN)

Summations of interaction energy for fragment #1(A:6:GLN)

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.
-12.405	-9.087	4.061	-3.166	-4.213	-0.015

Interaction energy analysis for fragmet #1(A:6:GLN)

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 : 0.010

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	8	SER	0	0.097	0.068	3.686	-2.609	-0.362	-0.012	-1.268	-0.967	0.006
4	A	9	GLN	0	0.000	-0.008	5.930	0.348	0.348	0.000	0.000	0.000	0.000
5	A	10	SER	0	-0.064	-0.038	2.162	-5.576	-4.863	4.075	-1.841	-2.946	-0.021
6	A	11	LEU	0	0.070	0.044	4.250	0.281	0.518	-0.001	-0.031	-0.205	0.000
7	A	12	TYR	0	0.019	0.009	5.416	0.715	0.715	0.000	0.000	0.000	0.000
8	A	13	GLN	0	-0.041	-0.013	7.508	0.280	0.280	0.000	0.000	0.000	0.000
9	A	14	ALA	0	0.006	0.003	6.612	0.211	0.211	0.000	0.000	0.000	0.000
10	A	15	LEU	0	0.063	0.027	8.501	0.234	0.234	0.000	0.000	0.000	0.000
11	A	16	TRP	0	0.018	0.017	10.868	0.165	0.165	0.000	0.000	0.000	0.000
12	A	17	ASN	0	0.013	-0.008	11.738	0.120	0.120	0.000	0.000	0.000	0.000
13	A	18	SER	0	-0.007	0.004	12.956	0.079	0.079	0.000	0.000	0.000	0.000
14	A	19	ALA	0	0.057	0.030	14.694	0.047	0.047	0.000	0.000	0.000	0.000
15	A	20	ASP	-1	-0.805	-0.897	16.564	-0.167	-0.167	0.000	0.000	0.000	0.000
16	A	21	VAL	0	-0.074	-0.031	19.126	0.042	0.042	0.000	0.000	0.000	0.000
17	A	22	LEU	0	0.015	0.002	20.634	0.020	0.020	0.000	0.000	0.000	0.000
18	A	23	ARG	1	0.826	0.884	16.186	0.273	0.273	0.000	0.000	0.000	0.000
19	A	24	SER	0	-0.102	-0.047	22.828	0.022	0.022	0.000	0.000	0.000	0.000
20	A	25	LYS	1	0.746	0.873	25.175	0.172	0.172	0.000	0.000	0.000	0.000
21	A	26	MET	0	-0.072	-0.006	25.348	0.004	0.004	0.000	0.000	0.000	0.000
22	A	27	ASP	-1	-0.827	-0.912	25.468	-0.102	-0.102	0.000	0.000	0.000	0.000
23	A	28	ALA	0	0.024	-0.016	22.276	-0.016	-0.016	0.000	0.000	0.000	0.000
24	A	29	ASN	0	-0.052	-0.037	23.284	-0.030	-0.030	0.000	0.000	0.000	0.000
25	A	30	ASP	-1	-0.738	-0.839	25.949	-0.125	-0.125	0.000	0.000	0.000	0.000
26	A	31	TYR	0	-0.019	-0.010	19.128	-0.016	-0.016	0.000	0.000	0.000	0.000
27	A	32	LYS	1	0.871	0.935	21.051	0.122	0.122	0.000	0.000	0.000	0.000
28	A	33	SER	0	0.038	0.020	21.162	-0.032	-0.032	0.000	0.000	0.000	0.000
29	A	34	TYR	0	-0.015	-0.018	22.112	-0.013	-0.013	0.000	0.000	0.000	0.000
30	A	35	LEU	0	0.013	0.008	14.599	-0.016	-0.016	0.000	0.000	0.000	0.000
31	A	36	LEU	0	-0.032	-0.018	16.877	-0.053	-0.053	0.000	0.000	0.000	0.000
32	A	37	GLY	0	0.097	0.056	18.441	-0.033	-0.033	0.000	0.000	0.000	0.000
33	A	38	MET	0	-0.032	-0.017	18.442	0.001	0.001	0.000	0.000	0.000	0.000
34	A	39	VAL	0	-0.020	-0.010	12.954	-0.040	-0.040	0.000	0.000	0.000	0.000
35	A	40	PHE	0	-0.002	0.006	15.386	-0.057	-0.057	0.000	0.000	0.000	0.000
36	A	41	TYR	0	0.000	-0.023	17.786	-0.015	-0.015	0.000	0.000	0.000	0.000
37	A	42	LYS	1	0.791	0.903	11.276	0.859	0.859	0.000	0.000	0.000	0.000
38	A	43	TYR	0	-0.002	-0.008	12.914	0.008	0.008	0.000	0.000	0.000	0.000
39	A	44	LEU	0	-0.015	-0.002	15.213	0.004	0.004	0.000	0.000	0.000	0.000
40	A	45	SER	0	0.035	0.018	17.752	0.046	0.046	0.000	0.000	0.000	0.000
41	A	46	ASP	-1	-0.802	-0.903	13.535	-0.686	-0.686	0.000	0.000	0.000	0.000
42	A	47	LYS	1	0.909	0.953	16.004	0.461	0.461	0.000	0.000	0.000	0.000
43	A	48	MET	0	-0.016	0.023	16.801	0.035	0.035	0.000	0.000	0.000	0.000
44	A	49	LEU	0	-0.013	-0.003	18.116	0.025	0.025	0.000	0.000	0.000	0.000
45	A	50	PHE	0	-0.020	-0.018	12.499	0.002	0.002	0.000	0.000	0.000	0.000
46	A	51	PHE	0	0.096	0.055	17.886	0.027	0.027	0.000	0.000	0.000	0.000
47	A	52	VAL	0	-0.008	0.007	20.625	0.036	0.036	0.000	0.000	0.000	0.000
48	A	53	ALA	0	-0.018	-0.014	19.822	0.024	0.024	0.000	0.000	0.000	0.000
49	A	54	GLU	-1	-0.948	-0.986	18.434	-0.443	-0.443	0.000	0.000	0.000	0.000
50	A	55	THR	0	-0.065	-0.043	22.009	0.031	0.031	0.000	0.000	0.000	0.000
51	A	56	MET	0	-0.070	-0.030	25.049	0.027	0.027	0.000	0.000	0.000	0.000
52	A	57	GLU	-1	-0.990	-0.982	25.104	-0.176	-0.176	0.000	0.000	0.000	0.000
53	A	58	GLU	-1	-0.836	-0.894	24.238	-0.203	-0.203	0.000	0.000	0.000	0.000
54	A	59	GLU	-1	-0.943	-0.969	19.324	-0.335	-0.335	0.000	0.000	0.000	0.000
55	A	60	THR	0	-0.072	-0.053	17.832	0.003	0.003	0.000	0.000	0.000	0.000
56	A	61	GLU	-1	-0.855	-0.924	11.959	-0.584	-0.584	0.000	0.000	0.000	0.000
57	A	62	SER	0	-0.109	-0.053	13.885	-0.056	-0.056	0.000	0.000	0.000	0.000
58	A	63	LEU	0	0.032	0.012	13.124	0.029	0.029	0.000	0.000	0.000	0.000
59	A	64	ASP	-1	-0.895	-0.954	16.762	-0.380	-0.380	0.000	0.000	0.000	0.000
60	A	65	GLU	-1	-0.884	-0.917	19.583	-0.310	-0.310	0.000	0.000	0.000	0.000
61	A	66	ALA	0	0.049	0.029	18.829	0.024	0.024	0.000	0.000	0.000	0.000
62	A	67	LEU	0	-0.049	-0.018	20.723	0.019	0.019	0.000	0.000	0.000	0.000
63	A	68	ALA	0	-0.032	-0.019	22.576	0.024	0.024	0.000	0.000	0.000	0.000
64	A	69	VAL	0	-0.032	-0.012	23.693	0.021	0.021	0.000	0.000	0.000	0.000
65	A	70	TYR	0	-0.025	-0.034	23.985	0.016	0.016	0.000	0.000	0.000	0.000
66	A	71	ARG	1	0.740	0.822	25.372	0.260	0.260	0.000	0.000	0.000	0.000
67	A	72	LYS	1	0.777	0.888	28.472	0.216	0.216	0.000	0.000	0.000	0.000
68	A	73	TYR	0	0.012	-0.023	28.031	0.017	0.017	0.000	0.000	0.000	0.000
69	A	74	TYR	0	0.026	0.027	29.742	0.009	0.009	0.000	0.000	0.000	0.000
70	A	75	GLU	-1	-0.993	-1.001	31.523	-0.174	-0.174	0.000	0.000	0.000	0.000
71	A	76	ASP	-1	-0.940	-0.958	33.959	-0.132	-0.132	0.000	0.000	0.000	0.000
72	A	77	GLU	-1	-0.968	-0.993	35.868	-0.116	-0.116	0.000	0.000	0.000	0.000
73	A	78	GLU	-1	-1.042	-1.014	37.877	-0.120	-0.120	0.000	0.000	0.000	0.000
74	A	79	THR	0	-0.011	-0.027	32.880	-0.001	-0.001	0.000	0.000	0.000	0.000
75	A	80	HIS	0	-0.075	-0.034	33.581	-0.006	-0.006	0.000	0.000	0.000	0.000
76	A	81	GLU	-1	-0.949	-0.987	33.382	-0.141	-0.141	0.000	0.000	0.000	0.000
77	A	82	ASP	-1	-0.927	-0.959	34.096	-0.154	-0.154	0.000	0.000	0.000	0.000
78	A	83	LEU	0	-0.012	-0.007	27.240	-0.011	-0.011	0.000	0.000	0.000	0.000
79	A	84	LEU	0	-0.002	-0.005	29.458	-0.015	-0.015	0.000	0.000	0.000	0.000
80	A	85	ALA	0	-0.026	0.007	30.453	-0.007	-0.007	0.000	0.000	0.000	0.000
81	A	86	VAL	0	0.048	0.021	27.467	-0.006	-0.006	0.000	0.000	0.000	0.000
82	A	87	ILE	0	-0.042	-0.025	24.487	-0.018	-0.018	0.000	0.000	0.000	0.000
83	A	88	THR	0	-0.051	-0.039	26.661	-0.012	-0.012	0.000	0.000	0.000	0.000
84	A	89	ASP	-1	-0.956	-0.985	29.005	-0.184	-0.184	0.000	0.000	0.000	0.000
85	A	90	GLU	-1	-1.000	-0.976	22.280	-0.338	-0.338	0.000	0.000	0.000	0.000
86	A	91	MET	0	-0.102	-0.033	21.076	-0.034	-0.034	0.000	0.000	0.000	0.000
87	A	92	SER	0	-0.013	-0.016	24.940	-0.009	-0.009	0.000	0.000	0.000	0.000
88	A	93	TYR	0	-0.068	-0.073	20.432	-0.004	-0.004	0.000	0.000	0.000	0.000
89	A	94	ALA	0	0.066	0.030	26.287	-0.009	-0.009	0.000	0.000	0.000	0.000
90	A	95	ILE	0	-0.034	-0.008	22.287	0.009	0.009	0.000	0.000	0.000	0.000
91	A	96	HIS	0	-0.007	-0.015	26.475	0.010	0.010	0.000	0.000	0.000	0.000
92	A	97	PRO	0	0.079	0.034	25.821	-0.016	-0.016	0.000	0.000	0.000	0.000
93	A	98	ASP	-1	-0.867	-0.931	25.136	-0.238	-0.238	0.000	0.000	0.000	0.000
94	A	99	LEU	0	-0.067	-0.034	25.998	0.004	0.004	0.000	0.000	0.000	0.000
95	A	100	THR	0	0.035	0.036	21.061	-0.023	-0.023	0.000	0.000	0.000	0.000
96	A	101	PHE	0	0.020	-0.011	16.184	0.004	0.004	0.000	0.000	0.000	0.000
97	A	102	THR	0	0.048	0.018	18.226	-0.004	-0.004	0.000	0.000	0.000	0.000
98	A	103	ALA	0	0.064	0.062	19.362	0.017	0.017	0.000	0.000	0.000	0.000
99	A	104	LEU	0	-0.066	-0.027	21.875	0.024	0.024	0.000	0.000	0.000	0.000
100	A	105	VAL	0	-0.003	-0.013	17.473	0.014	0.014	0.000	0.000	0.000	0.000
101	A	106	GLU	-1	-0.794	-0.860	20.755	-0.259	-0.259	0.000	0.000	0.000	0.000
102	A	107	ARG	1	0.874	0.909	23.247	0.224	0.224	0.000	0.000	0.000	0.000
103	A	108	VAL	0	-0.076	-0.041	21.933	0.020	0.020	0.000	0.000	0.000	0.000
104	A	109	ASN	0	-0.103	-0.054	19.977	0.021	0.021	0.000	0.000	0.000	0.000
105	A	110	ASP	-1	-0.919	-0.948	24.266	-0.205	-0.205	0.000	0.000	0.000	0.000
106	A	111	GLY	0	-0.107	-0.048	27.168	0.016	0.016	0.000	0.000	0.000	0.000
107	A	112	SER	0	-0.065	-0.045	28.520	0.011	0.011	0.000	0.000	0.000	0.000
108	A	113	PHE	0	0.029	0.029	25.536	0.002	0.002	0.000	0.000	0.000	0.000
109	A	114	GLN	0	-0.016	-0.010	28.013	0.013	0.013	0.000	0.000	0.000	0.000
110	A	115	LEU	0	-0.021	-0.011	27.142	-0.008	-0.008	0.000	0.000	0.000	0.000
111	A	116	GLU	-1	-0.766	-0.866	28.870	-0.175	-0.175	0.000	0.000	0.000	0.000
112	A	117	ASP	-1	-0.779	-0.847	27.739	-0.200	-0.200	0.000	0.000	0.000	0.000
113	A	118	LEU	0	0.024	0.006	22.417	-0.009	-0.009	0.000	0.000	0.000	0.000
114	A	119	ALA	0	-0.030	-0.006	26.102	-0.007	-0.007	0.000	0.000	0.000	0.000
115	A	120	GLN	0	-0.012	-0.008	28.891	0.012	0.012	0.000	0.000	0.000	0.000
116	A	121	GLY	0	0.076	0.038	25.652	0.001	0.001	0.000	0.000	0.000	0.000
117	A	122	PHE	0	-0.048	-0.045	22.384	-0.010	-0.010	0.000	0.000	0.000	0.000
118	A	123	ARG	1	0.858	0.905	26.514	0.175	0.175	0.000	0.000	0.000	0.000
119	A	124	ASP	-1	-0.798	-0.873	27.696	-0.211	-0.211	0.000	0.000	0.000	0.000
120	A	125	ILE	0	-0.016	0.014	23.720	0.001	0.001	0.000	0.000	0.000	0.000
121	A	126	GLU	-1	-0.920	-0.967	27.164	-0.197	-0.197	0.000	0.000	0.000	0.000
122	A	127	GLN	0	-0.067	-0.046	29.751	0.013	0.013	0.000	0.000	0.000	0.000
123	A	128	SER	0	-0.044	-0.019	28.952	0.007	0.007	0.000	0.000	0.000	0.000
124	A	129	ASP	-1	-0.814	-0.900	29.565	-0.190	-0.190	0.000	0.000	0.000	0.000
125	A	130	GLU	-1	-0.919	-0.946	30.959	-0.147	-0.147	0.000	0.000	0.000	0.000
126	A	131	LEU	0	-0.034	-0.017	25.821	-0.002	-0.002	0.000	0.000	0.000	0.000
127	A	132	TYR	0	-0.094	-0.086	23.701	-0.023	-0.023	0.000	0.000	0.000	0.000
128	A	133	GLU	-1	-0.897	-0.932	28.044	-0.154	-0.154	0.000	0.000	0.000	0.000
129	A	134	ASN	0	-0.076	-0.061	30.427	-0.002	-0.002	0.000	0.000	0.000	0.000
130	A	135	LEU	0	-0.018	0.022	24.378	-0.002	-0.002	0.000	0.000	0.000	0.000
131	A	136	PHE	0	-0.040	-0.032	22.129	-0.021	-0.021	0.000	0.000	0.000	0.000
132	A	137	GLU	-1	-0.839	-0.902	27.028	-0.148	-0.148	0.000	0.000	0.000	0.000
133	A	138	ASP	-1	-0.873	-0.906	26.787	-0.173	-0.173	0.000	0.000	0.000	0.000
134	A	139	ILE	0	-0.058	-0.027	23.380	-0.002	-0.002	0.000	0.000	0.000	0.000
135	A	140	ASP	-1	-0.788	-0.902	27.511	-0.142	-0.142	0.000	0.000	0.000	0.000
136	A	141	LEU	0	0.010	0.017	25.273	0.001	0.001	0.000	0.000	0.000	0.000
137	A	142	TYR	0	-0.045	-0.053	28.844	0.002	0.002	0.000	0.000	0.000	0.000
138	A	143	SER	0	-0.005	0.006	29.525	0.018	0.018	0.000	0.000	0.000	0.000
139	A	144	LYS	1	0.808	0.880	31.485	0.116	0.116	0.000	0.000	0.000	0.000
140	A	145	LYS	1	0.796	0.884	29.512	0.115	0.115	0.000	0.000	0.000	0.000
141	A	146	LEU	0	0.037	0.042	25.854	-0.002	-0.002	0.000	0.000	0.000	0.000
142	A	147	GLY	0	0.015	0.002	28.659	-0.003	-0.003	0.000	0.000	0.000	0.000
143	A	148	ALA	0	-0.001	0.012	31.639	0.001	0.001	0.000	0.000	0.000	0.000
144	A	149	THR	0	-0.014	-0.015	34.845	0.000	0.000	0.000	0.000	0.000	0.000
145	A	150	PRO	0	0.095	0.040	33.592	-0.006	-0.006	0.000	0.000	0.000	0.000
146	A	151	GLN	0	0.062	0.023	32.121	-0.010	-0.010	0.000	0.000	0.000	0.000
147	A	152	LYS	1	0.834	0.926	29.207	0.128	0.128	0.000	0.000	0.000	0.000
148	A	153	GLN	0	0.017	0.005	28.959	-0.007	-0.007	0.000	0.000	0.000	0.000
149	A	154	ASN	0	0.022	0.013	27.646	-0.023	-0.023	0.000	0.000	0.000	0.000
150	A	155	GLN	0	0.041	0.019	26.284	-0.006	-0.006	0.000	0.000	0.000	0.000
151	A	156	THR	0	-0.059	-0.047	24.383	-0.012	-0.012	0.000	0.000	0.000	0.000
152	A	157	VAL	0	0.062	0.027	22.966	-0.019	-0.019	0.000	0.000	0.000	0.000
153	A	158	ALA	0	0.060	0.030	21.726	-0.029	-0.029	0.000	0.000	0.000	0.000
154	A	159	ALA	0	-0.066	-0.038	20.900	-0.023	-0.023	0.000	0.000	0.000	0.000
155	A	160	VAL	0	0.002	-0.004	17.607	-0.022	-0.022	0.000	0.000	0.000	0.000
156	A	161	MET	0	0.007	0.004	16.862	-0.055	-0.055	0.000	0.000	0.000	0.000
157	A	162	LYS	1	0.879	0.943	16.697	0.288	0.288	0.000	0.000	0.000	0.000
158	A	163	GLU	-1	-0.922	-0.958	14.095	-0.447	-0.447	0.000	0.000	0.000	0.000
159	A	164	LEU	0	-0.002	-0.010	12.396	-0.100	-0.100	0.000	0.000	0.000	0.000
160	A	165	ALA	0	0.006	0.011	12.033	-0.100	-0.100	0.000	0.000	0.000	0.000
161	A	166	VAL	0	-0.048	-0.023	9.470	-0.035	-0.035	0.000	0.000	0.000	0.000
162	A	167	LEU	0	-0.064	-0.019	7.347	-0.095	-0.095	0.000	0.000	0.000	0.000
163	A	168	ASP	-1	-0.792	-0.894	5.696	-1.613	-1.613	0.000	0.000	0.000	0.000
164	A	169	VAL	0	-0.045	-0.039	6.940	-0.451	-0.451	0.000	0.000	0.000	0.000
165	A	170	ALA	0	0.024	-0.001	9.488	0.090	0.090	0.000	0.000	0.000	0.000
166	A	171	GLY	0	0.085	0.066	10.809	-0.038	-0.038	0.000	0.000	0.000	0.000
167	A	172	HIS	0	-0.056	-0.047	7.388	-0.090	-0.090	0.000	0.000	0.000	0.000
168	A	173	ALA	0	-0.079	-0.028	6.073	-0.378	-0.378	0.000	0.000	0.000	0.000
169	A	174	GLY	0	0.059	0.026	7.038	0.005	0.005	0.000	0.000	0.000	0.000
170	A	175	ASP	-1	-0.806	-0.901	10.472	-0.708	-0.708	0.000	0.000	0.000	0.000
171	A	176	MET	0	-0.111	-0.043	4.404	0.117	0.238	-0.001	-0.026	-0.095	0.000
172	A	177	LEU	0	0.049	0.034	8.445	-0.143	-0.143	0.000	0.000	0.000	0.000
173	A	178	GLY	0	0.087	0.048	9.420	0.187	0.187	0.000	0.000	0.000	0.000
174	A	179	ASP	-1	-0.832	-0.921	10.582	-0.300	-0.300	0.000	0.000	0.000	0.000
175	A	180	ALA	0	-0.024	-0.012	8.109	0.182	0.182	0.000	0.000	0.000	0.000
176	A	181	TYR	0	-0.003	-0.017	10.247	0.188	0.188	0.000	0.000	0.000	0.000
177	A	182	GLU	-1	-0.730	-0.812	13.464	-0.174	-0.174	0.000	0.000	0.000	0.000
178	A	183	TYR	0	-0.105	-0.068	9.424	0.242	0.242	0.000	0.000	0.000	0.000
179	A	184	LEU	0	-0.015	-0.001	12.612	0.112	0.112	0.000	0.000	0.000	0.000
180	A	185	ILE	0	-0.002	0.021	15.009	0.086	0.086	0.000	0.000	0.000	0.000
181	A	186	GLY	0	0.009	0.007	17.539	0.050	0.050	0.000	0.000	0.000	0.000
182	A	187	GLN	0	-0.067	-0.037	16.079	0.089	0.089	0.000	0.000	0.000	0.000
183	A	188	PHE	0	0.023	0.004	17.548	0.039	0.039	0.000	0.000	0.000	0.000
184	A	189	ALA	0	-0.040	-0.010	20.642	0.025	0.025	0.000	0.000	0.000	0.000
185	A	190	THR	0	-0.094	-0.037	21.003	0.038	0.038	0.000	0.000	0.000	0.000
186	A	191	ASP	-1	-0.782	-0.896	23.315	-0.033	-0.033	0.000	0.000	0.000	0.000
187	A	192	SER	0	-0.075	-0.043	25.663	-0.015	-0.015	0.000	0.000	0.000	0.000
188	A	193	GLY	0	-0.006	0.004	28.879	0.003	0.003	0.000	0.000	0.000	0.000
189	A	194	LYS	1	0.749	0.871	25.950	-0.017	-0.017	0.000	0.000	0.000	0.000
190	A	195	LYS	1	0.973	1.001	26.873	0.079	0.079	0.000	0.000	0.000	0.000
191	A	196	ALA	0	0.013	-0.015	31.783	0.009	0.009	0.000	0.000	0.000	0.000
192	A	197	GLY	0	0.012	0.003	33.149	-0.004	-0.004	0.000	0.000	0.000	0.000
193	A	198	GLH	0	-0.014	-0.030	29.772	0.011	0.011	0.000	0.000	0.000	0.000
194	A	199	PHE	0	-0.027	-0.023	27.747	-0.004	-0.004	0.000	0.000	0.000	0.000
195	A	200	TYR	0	0.045	0.006	18.684	0.024	0.024	0.000	0.000	0.000	0.000
196	A	201	THR	0	0.017	0.004	24.205	0.024	0.024	0.000	0.000	0.000	0.000
197	A	202	PRO	0	0.000	0.015	21.433	-0.012	-0.012	0.000	0.000	0.000	0.000
198	A	203	GLN	0	0.078	0.035	16.805	0.045	0.045	0.000	0.000	0.000	0.000
199	A	204	PRO	0	0.017	0.008	19.376	-0.012	-0.012	0.000	0.000	0.000	0.000
200	A	205	VAL	0	0.012	0.004	21.852	-0.005	-0.005	0.000	0.000	0.000	0.000
201	A	206	ALA	0	0.027	0.009	22.040	-0.008	-0.008	0.000	0.000	0.000	0.000
202	A	207	LYS	1	0.831	0.934	20.308	-0.189	-0.189	0.000	0.000	0.000	0.000
203	A	208	LEU	0	0.002	0.007	23.076	-0.007	-0.007	0.000	0.000	0.000	0.000
204	A	209	MET	0	-0.028	-0.009	26.491	-0.004	-0.004	0.000	0.000	0.000	0.000
205	A	210	THR	0	0.013	-0.001	24.710	-0.012	-0.012	0.000	0.000	0.000	0.000
206	A	211	GLN	0	0.008	-0.016	24.511	0.005	0.005	0.000	0.000	0.000	0.000
207	A	212	ILE	0	-0.033	-0.017	27.202	0.000	0.000	0.000	0.000	0.000	0.000
208	A	213	ALA	0	0.004	0.011	29.858	-0.002	-0.002	0.000	0.000	0.000	0.000
209	A	214	PHE	0	0.029	0.000	27.661	-0.006	-0.006	0.000	0.000	0.000	0.000
210	A	215	LEU	0	-0.024	-0.006	30.203	0.002	0.002	0.000	0.000	0.000	0.000
211	A	216	GLY	0	-0.030	-0.003	31.647	-0.001	-0.001	0.000	0.000	0.000	0.000
212	A	217	ARG	1	0.772	0.863	32.004	0.026	0.026	0.000	0.000	0.000	0.000
213	A	218	GLU	-1	-0.782	-0.877	26.970	-0.011	-0.011	0.000	0.000	0.000	0.000
214	A	219	ASP	-1	-0.810	-0.901	27.929	-0.067	-0.067	0.000	0.000	0.000	0.000
215	A	220	LYS	1	0.775	0.897	29.975	0.068	0.068	0.000	0.000	0.000	0.000
216	A	221	GLN	0	0.021	0.002	29.327	-0.004	-0.004	0.000	0.000	0.000	0.000
217	A	222	GLY	0	0.060	0.032	30.799	0.010	0.010	0.000	0.000	0.000	0.000
218	A	223	PHE	0	-0.117	-0.056	29.906	0.011	0.011	0.000	0.000	0.000	0.000
219	A	224	THR	0	0.023	0.011	30.797	-0.008	-0.008	0.000	0.000	0.000	0.000
220	A	225	LEU	0	-0.028	-0.020	27.163	0.013	0.013	0.000	0.000	0.000	0.000
221	A	226	TYR	0	0.001	0.000	31.122	-0.007	-0.007	0.000	0.000	0.000	0.000
222	A	227	ASP	-1	-0.736	-0.893	29.336	-0.073	-0.073	0.000	0.000	0.000	0.000
223	A	228	ALA	0	-0.028	-0.014	31.848	-0.009	-0.009	0.000	0.000	0.000	0.000
224	A	229	THR	0	-0.102	-0.066	32.243	0.008	0.008	0.000	0.000	0.000	0.000
225	A	230	MET	0	0.005	0.032	26.419	0.004	0.004	0.000	0.000	0.000	0.000
226	A	231	GLY	0	0.023	0.019	26.702	-0.010	-0.010	0.000	0.000	0.000	0.000
227	A	232	SER	0	-0.016	-0.031	21.907	0.003	0.003	0.000	0.000	0.000	0.000
228	A	233	GLY	0	0.070	0.031	22.415	-0.035	-0.035	0.000	0.000	0.000	0.000
229	A	234	SER	0	-0.051	-0.048	20.230	0.007	0.007	0.000	0.000	0.000	0.000
230	A	235	LEU	0	-0.090	-0.025	21.921	0.013	0.013	0.000	0.000	0.000	0.000
231	A	236	LEU	0	0.065	0.023	24.553	0.007	0.007	0.000	0.000	0.000	0.000
232	A	237	LEU	0	0.063	0.022	19.467	0.006	0.006	0.000	0.000	0.000	0.000
233	A	238	ASN	0	-0.076	-0.040	20.157	0.008	0.008	0.000	0.000	0.000	0.000
234	A	239	ALA	0	0.022	0.010	21.485	0.013	0.013	0.000	0.000	0.000	0.000
235	A	240	LYS	1	0.830	0.903	16.332	0.514	0.514	0.000	0.000	0.000	0.000
236	A	241	ARG	1	0.840	0.913	13.359	0.170	0.170	0.000	0.000	0.000	0.000
237	A	242	TYR	0	-0.072	-0.051	19.525	0.061	0.061	0.000	0.000	0.000	0.000
238	A	243	SER	0	-0.005	0.015	23.060	0.017	0.017	0.000	0.000	0.000	0.000
239	A	244	ARG	1	0.773	0.850	23.146	0.001	0.001	0.000	0.000	0.000	0.000
240	A	245	GLN	0	-0.027	0.011	24.553	-0.023	-0.023	0.000	0.000	0.000	0.000
241	A	246	PRO	0	0.035	0.027	20.949	0.000	0.000	0.000	0.000	0.000	0.000
242	A	247	GLN	0	-0.006	-0.022	20.452	-0.015	-0.015	0.000	0.000	0.000	0.000
243	A	248	THR	0	-0.002	-0.003	23.943	0.013	0.013	0.000	0.000	0.000	0.000
244	A	249	VAL	0	-0.059	-0.018	25.884	0.022	0.022	0.000	0.000	0.000	0.000
245	A	250	VAL	0	0.013	0.013	27.467	-0.013	-0.013	0.000	0.000	0.000	0.000
246	A	251	TYR	0	-0.021	-0.020	23.397	0.016	0.016	0.000	0.000	0.000	0.000
247	A	252	PHE	0	0.030	0.009	28.682	-0.005	-0.005	0.000	0.000	0.000	0.000
248	A	253	GLY	0	0.003	-0.022	30.381	0.004	0.004	0.000	0.000	0.000	0.000
249	A	254	GLN	0	0.006	0.023	31.416	-0.005	-0.005	0.000	0.000	0.000	0.000
250	A	255	GLU	-1	-0.772	-0.839	29.335	-0.098	-0.098	0.000	0.000	0.000	0.000
251	A	256	LEU	0	0.006	0.022	32.220	-0.001	-0.001	0.000	0.000	0.000	0.000
252	A	257	ASN	0	-0.065	-0.039	30.304	-0.011	-0.011	0.000	0.000	0.000	0.000
253	A	258	THR	0	0.076	0.019	30.661	-0.006	-0.006	0.000	0.000	0.000	0.000
254	A	259	SER	0	-0.039	-0.023	28.258	-0.011	-0.011	0.000	0.000	0.000	0.000
255	A	260	THR	0	-0.085	-0.065	26.022	-0.017	-0.017	0.000	0.000	0.000	0.000
256	A	261	TYR	0	-0.020	-0.023	26.117	-0.017	-0.017	0.000	0.000	0.000	0.000
257	A	262	ASN	0	0.027	0.001	26.498	-0.013	-0.013	0.000	0.000	0.000	0.000
258	A	263	LEU	0	-0.027	-0.013	20.186	-0.022	-0.022	0.000	0.000	0.000	0.000
259	A	264	ALA	0	-0.030	-0.022	21.999	-0.034	-0.034	0.000	0.000	0.000	0.000
260	A	265	ARG	1	0.840	0.920	22.948	0.180	0.180	0.000	0.000	0.000	0.000
261	A	266	MET	0	-0.011	0.017	19.796	-0.032	-0.032	0.000	0.000	0.000	0.000
262	A	267	ASN	0	-0.027	-0.052	17.823	-0.106	-0.106	0.000	0.000	0.000	0.000
263	A	268	MET	0	-0.042	-0.009	18.571	-0.038	-0.038	0.000	0.000	0.000	0.000
264	A	269	ILE	0	0.053	0.044	19.314	-0.023	-0.023	0.000	0.000	0.000	0.000
265	A	270	LEU	0	-0.003	0.006	14.399	-0.048	-0.048	0.000	0.000	0.000	0.000
266	A	271	HIS	1	0.731	0.873	14.951	0.394	0.394	0.000	0.000	0.000	0.000
267	A	272	GLY	0	0.048	0.032	16.815	0.026	0.026	0.000	0.000	0.000	0.000
268	A	273	VAL	0	-0.048	-0.020	18.576	0.033	0.033	0.000	0.000	0.000	0.000
269	A	274	PRO	0	0.026	0.018	22.021	-0.003	-0.003	0.000	0.000	0.000	0.000
270	A	275	ILE	0	0.096	0.051	24.684	0.012	0.012	0.000	0.000	0.000	0.000
271	A	276	GLU	-1	-0.833	-0.919	27.268	-0.195	-0.195	0.000	0.000	0.000	0.000
272	A	277	ASN	0	-0.107	-0.067	27.076	0.029	0.029	0.000	0.000	0.000	0.000
273	A	278	GLN	0	-0.041	-0.030	23.680	0.009	0.009	0.000	0.000	0.000	0.000
274	A	279	PHE	0	0.003	0.008	28.485	0.008	0.008	0.000	0.000	0.000	0.000
275	A	280	LEU	0	0.046	0.012	26.429	0.010	0.010	0.000	0.000	0.000	0.000
276	A	281	HIS	0	-0.026	-0.009	31.085	-0.001	-0.001	0.000	0.000	0.000	0.000
277	A	282	ASN	0	-0.005	-0.015	32.951	-0.004	-0.004	0.000	0.000	0.000	0.000
278	A	283	ALA	0	0.032	0.018	34.662	0.004	0.004	0.000	0.000	0.000	0.000
279	A	284	ASP	-1	-0.873	-0.936	36.980	-0.057	-0.057	0.000	0.000	0.000	0.000
280	A	285	THR	0	0.009	-0.002	37.114	-0.002	-0.002	0.000	0.000	0.000	0.000
281	A	286	LEU	0	-0.103	-0.050	39.421	0.005	0.005	0.000	0.000	0.000	0.000
282	A	287	ASP	-1	-0.875	-0.974	42.800	-0.038	-0.038	0.000	0.000	0.000	0.000
283	A	288	GLU	-1	-0.883	-0.918	43.204	-0.055	-0.055	0.000	0.000	0.000	0.000
284	A	289	ASP	-1	-0.848	-0.919	42.355	-0.054	-0.054	0.000	0.000	0.000	0.000
285	A	290	TRP	0	0.016	0.017	34.153	-0.003	-0.003	0.000	0.000	0.000	0.000
286	A	291	PRO	0	0.016	0.010	37.406	0.001	0.001	0.000	0.000	0.000	0.000
287	A	292	THR	0	-0.008	-0.012	40.115	0.004	0.004	0.000	0.000	0.000	0.000
288	A	293	GLN	0	-0.033	-0.017	42.158	0.000	0.000	0.000	0.000	0.000	0.000
289	A	294	GLU	-1	-0.830	-0.876	41.716	-0.058	-0.058	0.000	0.000	0.000	0.000
290	A	295	PRO	0	-0.036	-0.007	37.759	-0.003	-0.003	0.000	0.000	0.000	0.000
291	A	296	THR	0	0.002	-0.041	39.382	-0.003	-0.003	0.000	0.000	0.000	0.000
292	A	297	ASN	0	-0.060	-0.026	40.273	0.006	0.006	0.000	0.000	0.000	0.000
293	A	298	PHE	0	0.024	0.013	35.129	-0.002	-0.002	0.000	0.000	0.000	0.000
294	A	299	ASP	-1	-0.786	-0.855	34.230	-0.055	-0.055	0.000	0.000	0.000	0.000
295	A	300	GLY	0	0.035	0.011	33.202	0.011	0.011	0.000	0.000	0.000	0.000
296	A	301	VAL	0	-0.018	0.007	33.269	-0.009	-0.009	0.000	0.000	0.000	0.000
297	A	302	LEU	0	0.000	0.000	27.232	0.012	0.012	0.000	0.000	0.000	0.000
298	A	303	MET	0	0.020	0.014	31.154	-0.005	-0.005	0.000	0.000	0.000	0.000
299	A	304	ASN	0	-0.007	-0.032	27.322	0.022	0.022	0.000	0.000	0.000	0.000
300	A	305	PRO	0	0.044	0.046	31.017	-0.008	-0.008	0.000	0.000	0.000	0.000
301	A	306	PRO	0	-0.015	-0.025	33.567	0.007	0.007	0.000	0.000	0.000	0.000
302	A	307	TYR	0	0.054	0.034	33.374	0.009	0.009	0.000	0.000	0.000	0.000
303	A	308	SER	0	-0.069	-0.044	35.349	0.000	0.000	0.000	0.000	0.000	0.000
304	A	309	ALA	0	0.027	0.033	38.021	0.001	0.001	0.000	0.000	0.000	0.000
305	A	310	LYS	1	0.920	0.960	39.899	0.032	0.032	0.000	0.000	0.000	0.000
306	A	311	TRP	0	0.048	0.007	42.600	-0.005	-0.005	0.000	0.000	0.000	0.000
307	A	312	SER	0	0.042	0.038	44.843	0.005	0.005	0.000	0.000	0.000	0.000
308	A	313	ALA	0	-0.028	-0.009	47.854	0.003	0.003	0.000	0.000	0.000	0.000
309	A	314	SER	0	-0.014	-0.014	49.741	0.003	0.003	0.000	0.000	0.000	0.000
310	A	315	SER	0	-0.003	-0.020	52.600	0.000	0.000	0.000	0.000	0.000	0.000
311	A	316	GLY	0	0.033	0.033	54.343	0.001	0.001	0.000	0.000	0.000	0.000
312	A	317	PHE	0	-0.005	0.004	47.708	0.001	0.001	0.000	0.000	0.000	0.000
313	A	318	MET	0	-0.071	-0.045	51.649	0.001	0.001	0.000	0.000	0.000	0.000
314	A	319	ASP	-1	-0.908	-0.955	54.381	-0.022	-0.022	0.000	0.000	0.000	0.000
315	A	320	ASP	-1	-0.786	-0.870	47.910	-0.038	-0.038	0.000	0.000	0.000	0.000
316	A	321	PRO	0	0.013	0.013	48.707	0.003	0.003	0.000	0.000	0.000	0.000
317	A	322	ARG	1	0.789	0.883	42.751	0.047	0.047	0.000	0.000	0.000	0.000
318	A	323	PHE	0	-0.092	-0.060	44.237	0.003	0.003	0.000	0.000	0.000	0.000
319	A	324	SER	0	-0.006	-0.014	49.158	0.003	0.003	0.000	0.000	0.000	0.000
320	A	325	PRO	0	-0.018	0.000	50.127	0.002	0.002	0.000	0.000	0.000	0.000
321	A	326	PHE	0	-0.005	-0.001	47.761	0.003	0.003	0.000	0.000	0.000	0.000
322	A	327	GLY	0	-0.029	0.000	51.852	0.002	0.002	0.000	0.000	0.000	0.000
323	A	328	LYS	1	0.807	0.879	53.033	0.000	0.000	0.000	0.000	0.000	0.000
324	A	329	LEU	0	0.074	0.051	50.167	0.000	0.000	0.000	0.000	0.000	0.000
325	A	330	ALA	0	0.031	0.016	45.816	0.003	0.003	0.000	0.000	0.000	0.000
326	A	331	PRO	0	0.005	-0.003	46.996	-0.002	-0.002	0.000	0.000	0.000	0.000
327	A	332	LYS	1	0.941	0.972	47.004	0.020	0.020	0.000	0.000	0.000	0.000
328	A	333	SER	0	-0.034	-0.019	46.328	-0.003	-0.003	0.000	0.000	0.000	0.000
329	A	334	LYS	1	0.793	0.888	41.810	0.006	0.006	0.000	0.000	0.000	0.000
330	A	335	ALA	0	0.066	0.043	41.027	0.001	0.001	0.000	0.000	0.000	0.000
331	A	336	ASP	-1	-0.825	-0.902	39.588	-0.003	-0.003	0.000	0.000	0.000	0.000
332	A	337	PHE	0	0.054	0.000	40.242	-0.001	-0.001	0.000	0.000	0.000	0.000
333	A	338	ALA	0	-0.003	0.017	42.913	-0.001	-0.001	0.000	0.000	0.000	0.000
334	A	339	PHE	0	0.086	0.023	37.539	-0.003	-0.003	0.000	0.000	0.000	0.000
335	A	340	LEU	0	-0.011	0.007	38.948	-0.003	-0.003	0.000	0.000	0.000	0.000
336	A	341	LEU	0	-0.023	-0.012	39.929	-0.001	-0.001	0.000	0.000	0.000	0.000
337	A	342	HIS	0	0.023	0.025	38.323	0.004	0.004	0.000	0.000	0.000	0.000
338	A	343	GLY	0	0.035	0.002	37.939	-0.004	-0.004	0.000	0.000	0.000	0.000
339	A	344	TYR	0	-0.052	-0.072	38.606	-0.002	-0.002	0.000	0.000	0.000	0.000
340	A	345	TYR	0	-0.032	-0.016	41.055	0.002	0.002	0.000	0.000	0.000	0.000
341	A	346	HIS	1	0.823	0.899	38.817	0.056	0.056	0.000	0.000	0.000	0.000
342	A	347	LEU	0	-0.027	0.011	37.224	-0.004	-0.004	0.000	0.000	0.000	0.000
343	A	348	LYS	1	0.893	0.944	38.705	0.050	0.050	0.000	0.000	0.000	0.000
344	A	349	GLN	0	0.041	0.014	41.292	0.006	0.006	0.000	0.000	0.000	0.000
345	A	350	ASP	-1	-0.926	-0.969	42.436	-0.027	-0.027	0.000	0.000	0.000	0.000
346	A	351	ASN	0	-0.066	-0.046	39.536	0.000	0.000	0.000	0.000	0.000	0.000
347	A	352	GLY	0	0.010	0.030	38.076	-0.001	-0.001	0.000	0.000	0.000	0.000
348	A	353	VAL	0	-0.051	-0.030	34.717	0.007	0.007	0.000	0.000	0.000	0.000
349	A	354	MET	0	-0.020	0.012	35.012	-0.008	-0.008	0.000	0.000	0.000	0.000
350	A	355	ALA	0	-0.018	-0.011	31.404	0.011	0.011	0.000	0.000	0.000	0.000
351	A	356	ILE	0	0.008	0.005	32.632	-0.009	-0.009	0.000	0.000	0.000	0.000
352	A	357	VAL	0	-0.013	0.000	29.217	0.011	0.011	0.000	0.000	0.000	0.000
353	A	358	LEU	0	0.012	0.005	32.472	-0.008	-0.008	0.000	0.000	0.000	0.000
354	A	359	PRO	0	0.020	-0.008	35.144	0.010	0.010	0.000	0.000	0.000	0.000
355	A	360	HIS	0	0.060	0.021	36.145	-0.009	-0.009	0.000	0.000	0.000	0.000
356	A	361	GLY	0	-0.031	-0.005	39.289	-0.001	-0.001	0.000	0.000	0.000	0.000
357	A	362	VAL	0	0.050	0.031	40.021	0.000	0.000	0.000	0.000	0.000	0.000
358	A	363	LEU	0	0.013	0.024	39.420	-0.002	-0.002	0.000	0.000	0.000	0.000
359	A	364	PHE	0	-0.037	-0.022	42.181	0.000	0.000	0.000	0.000	0.000	0.000
360	A	365	ARG	1	0.742	0.827	41.725	-0.008	-0.008	0.000	0.000	0.000	0.000
361	A	366	GLY	0	0.080	0.038	47.737	0.000	0.000	0.000	0.000	0.000	0.000
362	A	367	ASN	0	-0.018	-0.029	51.029	-0.001	-0.001	0.000	0.000	0.000	0.000
363	A	368	ALA	0	0.015	0.023	51.093	0.000	0.000	0.000	0.000	0.000	0.000
364	A	369	GLU	-1	-0.730	-0.838	45.033	0.003	0.003	0.000	0.000	0.000	0.000
365	A	370	GLY	0	0.011	0.010	48.685	0.001	0.001	0.000	0.000	0.000	0.000
366	A	371	THR	0	-0.032	-0.014	50.820	0.001	0.001	0.000	0.000	0.000	0.000
367	A	372	ILE	0	0.033	0.028	46.744	0.000	0.000	0.000	0.000	0.000	0.000
368	A	373	ARG	1	0.804	0.887	45.750	-0.017	-0.017	0.000	0.000	0.000	0.000
369	A	374	LYS	1	0.812	0.902	48.066	-0.007	-0.007	0.000	0.000	0.000	0.000
370	A	375	ALA	0	0.020	0.009	50.945	0.001	0.001	0.000	0.000	0.000	0.000
371	A	376	LEU	0	0.032	0.004	44.185	0.000	0.000	0.000	0.000	0.000	0.000
372	A	377	LEU	0	-0.015	-0.004	46.275	0.001	0.001	0.000	0.000	0.000	0.000
373	A	378	GLU	-1	-0.834	-0.882	48.833	0.009	0.009	0.000	0.000	0.000	0.000
374	A	379	GLU	-1	-0.857	-0.897	47.418	-0.008	-0.008	0.000	0.000	0.000	0.000
375	A	380	GLY	0	-0.011	-0.005	47.728	0.000	0.000	0.000	0.000	0.000	0.000
376	A	381	ALA	0	0.018	0.032	44.153	0.002	0.002	0.000	0.000	0.000	0.000
377	A	382	ILE	0	-0.019	-0.013	41.155	-0.001	-0.001	0.000	0.000	0.000	0.000
378	A	383	ASP	-1	-0.733	-0.850	39.309	0.027	0.027	0.000	0.000	0.000	0.000
379	A	384	THR	0	-0.010	-0.022	35.976	0.007	0.007	0.000	0.000	0.000	0.000
380	A	385	VAL	0	-0.035	-0.007	37.793	-0.005	-0.005	0.000	0.000	0.000	0.000
381	A	386	ILE	0	0.039	0.028	31.867	0.007	0.007	0.000	0.000	0.000	0.000
382	A	387	GLY	0	-0.005	0.005	34.911	-0.008	-0.008	0.000	0.000	0.000	0.000
383	A	388	LEU	0	-0.017	-0.014	28.752	0.011	0.011	0.000	0.000	0.000	0.000
384	A	389	PRO	0	-0.018	-0.013	28.286	-0.007	-0.007	0.000	0.000	0.000	0.000
385	A	390	ALA	0	-0.007	-0.001	30.593	-0.010	-0.010	0.000	0.000	0.000	0.000
386	A	391	ASN	0	-0.077	-0.039	27.933	0.003	0.003	0.000	0.000	0.000	0.000
387	A	392	ILE	0	0.014	0.018	25.609	0.019	0.019	0.000	0.000	0.000	0.000
388	A	393	PHE	0	0.045	0.028	24.939	-0.004	-0.004	0.000	0.000	0.000	0.000
389	A	394	PHE	0	0.022	0.016	20.214	0.011	0.011	0.000	0.000	0.000	0.000
390	A	395	ASN	0	-0.039	-0.016	25.515	-0.005	-0.005	0.000	0.000	0.000	0.000
391	A	396	THR	0	-0.027	-0.016	29.165	-0.001	-0.001	0.000	0.000	0.000	0.000
392	A	397	SER	0	0.048	0.024	30.275	0.005	0.005	0.000	0.000	0.000	0.000
393	A	398	ILE	0	-0.034	-0.011	32.040	0.009	0.009	0.000	0.000	0.000	0.000
394	A	399	PRO	0	0.012	0.010	32.505	0.004	0.004	0.000	0.000	0.000	0.000
395	A	400	THR	0	-0.032	-0.017	31.296	-0.009	-0.009	0.000	0.000	0.000	0.000
396	A	401	THR	0	-0.028	-0.024	33.908	0.006	0.006	0.000	0.000	0.000	0.000
397	A	402	VAL	0	0.029	0.012	29.936	-0.008	-0.008	0.000	0.000	0.000	0.000
398	A	403	ILE	0	-0.013	-0.003	33.355	0.006	0.006	0.000	0.000	0.000	0.000
399	A	404	ILE	0	0.011	0.002	32.803	-0.006	-0.006	0.000	0.000	0.000	0.000
400	A	405	LEU	0	-0.020	-0.018	36.585	0.003	0.003	0.000	0.000	0.000	0.000
401	A	406	LYS	1	0.866	0.921	37.603	-0.021	-0.021	0.000	0.000	0.000	0.000
402	A	407	LYS	1	0.885	0.954	41.180	0.032	0.032	0.000	0.000	0.000	0.000
403	A	408	ASN	0	-0.037	-0.035	44.485	0.001	0.001	0.000	0.000	0.000	0.000
404	A	409	ARG	1	0.782	0.914	42.930	-0.017	-0.017	0.000	0.000	0.000	0.000
405	A	410	THR	0	-0.005	-0.008	46.527	0.000	0.000	0.000	0.000	0.000	0.000
406	A	411	ASN	0	-0.064	-0.027	46.765	-0.001	-0.001	0.000	0.000	0.000	0.000
407	A	412	ARG	1	0.870	0.927	47.240	-0.012	-0.012	0.000	0.000	0.000	0.000
408	A	413	ASP	-1	-0.806	-0.882	44.776	0.031	0.031	0.000	0.000	0.000	0.000
409	A	414	VAL	0	0.021	0.010	42.307	-0.003	-0.003	0.000	0.000	0.000	0.000
410	A	415	TYR	0	-0.038	-0.029	36.836	0.004	0.004	0.000	0.000	0.000	0.000
411	A	416	PHE	0	0.019	0.002	39.546	-0.001	-0.001	0.000	0.000	0.000	0.000
412	A	417	ILE	0	0.030	0.007	33.940	0.005	0.005	0.000	0.000	0.000	0.000
413	A	418	ASP	-1	-0.789	-0.850	35.860	0.094	0.094	0.000	0.000	0.000	0.000
414	A	419	ALA	0	0.028	0.008	30.909	0.010	0.010	0.000	0.000	0.000	0.000
415	A	420	SER	0	-0.076	-0.074	31.367	0.014	0.014	0.000	0.000	0.000	0.000
416	A	421	LYS	1	0.864	0.900	32.161	-0.108	-0.108	0.000	0.000	0.000	0.000
417	A	422	GLU	-1	-0.851	-0.906	28.300	0.197	0.197	0.000	0.000	0.000	0.000
418	A	423	PHE	0	-0.073	-0.046	25.544	0.000	0.000	0.000	0.000	0.000	0.000
419	A	424	ASP	-1	-0.824	-0.901	22.257	0.379	0.379	0.000	0.000	0.000	0.000
420	A	425	LYS	1	0.889	0.934	24.229	-0.234	-0.234	0.000	0.000	0.000	0.000
421	A	426	GLY	0	0.053	0.029	21.101	0.051	0.051	0.000	0.000	0.000	0.000
422	A	427	LYS	1	0.908	0.938	17.348	-0.502	-0.502	0.000	0.000	0.000	0.000
423	A	428	ASN	0	-0.017	-0.005	21.909	-0.025	-0.025	0.000	0.000	0.000	0.000
424	A	429	GLN	0	0.025	0.019	22.098	-0.041	-0.041	0.000	0.000	0.000	0.000
425	A	430	ASN	0	-0.047	-0.028	24.286	0.047	0.047	0.000	0.000	0.000	0.000
426	A	431	ILE	0	0.022	-0.001	19.202	-0.019	-0.019	0.000	0.000	0.000	0.000
427	A	432	MET	0	0.009	0.021	22.430	0.011	0.011	0.000	0.000	0.000	0.000
428	A	433	THR	0	0.019	-0.013	20.073	0.010	0.010	0.000	0.000	0.000	0.000
429	A	434	ASP	-1	-0.807	-0.908	18.669	0.221	0.221	0.000	0.000	0.000	0.000
430	A	435	ALA	0	0.005	0.008	20.797	-0.036	-0.036	0.000	0.000	0.000	0.000
431	A	436	HIS	0	0.018	0.045	23.519	-0.019	-0.019	0.000	0.000	0.000	0.000
432	A	437	ILE	0	0.000	0.007	23.035	-0.025	-0.025	0.000	0.000	0.000	0.000
433	A	438	GLU	-1	-0.754	-0.871	24.477	0.113	0.113	0.000	0.000	0.000	0.000
434	A	439	LYS	1	0.790	0.903	26.321	-0.184	-0.184	0.000	0.000	0.000	0.000
435	A	440	ILE	0	-0.007	-0.011	27.895	-0.016	-0.016	0.000	0.000	0.000	0.000
436	A	441	LEU	0	0.006	0.004	26.890	-0.016	-0.016	0.000	0.000	0.000	0.000
437	A	442	ASN	0	-0.056	-0.043	28.872	-0.022	-0.022	0.000	0.000	0.000	0.000
438	A	443	ALA	0	0.027	0.035	32.139	-0.007	-0.007	0.000	0.000	0.000	0.000
439	A	444	TYR	0	0.011	0.005	33.032	-0.010	-0.010	0.000	0.000	0.000	0.000
440	A	445	LYS	1	0.759	0.865	28.867	-0.113	-0.113	0.000	0.000	0.000	0.000
441	A	446	SER	0	-0.049	-0.013	35.328	-0.005	-0.005	0.000	0.000	0.000	0.000
442	A	447	ARG	1	0.778	0.859	38.166	-0.043	-0.043	0.000	0.000	0.000	0.000
443	A	448	GLU	-1	-0.897	-0.946	39.872	0.072	0.072	0.000	0.000	0.000	0.000
444	A	449	ASP	-1	-0.824	-0.880	40.493	0.066	0.066	0.000	0.000	0.000	0.000
445	A	450	ILE	0	-0.051	-0.023	36.410	0.006	0.006	0.000	0.000	0.000	0.000
446	A	451	ASP	-1	-0.800	-0.896	40.212	0.098	0.098	0.000	0.000	0.000	0.000
447	A	452	LYS	1	0.748	0.845	39.175	-0.088	-0.088	0.000	0.000	0.000	0.000
448	A	453	PHE	0	-0.028	0.002	31.929	0.009	0.009	0.000	0.000	0.000	0.000
449	A	454	ALA	0	0.005	-0.012	37.274	-0.003	-0.003	0.000	0.000	0.000	0.000
450	A	455	HIS	1	0.779	0.851	39.309	-0.055	-0.055	0.000	0.000	0.000	0.000
451	A	456	LEU	0	-0.024	0.008	42.633	-0.003	-0.003	0.000	0.000	0.000	0.000
452	A	457	ALA	0	-0.012	0.011	44.352	-0.001	-0.001	0.000	0.000	0.000	0.000
453	A	458	SER	0	0.005	-0.010	46.882	-0.004	-0.004	0.000	0.000	0.000	0.000
454	A	459	PHE	0	0.036	-0.009	49.942	-0.001	-0.001	0.000	0.000	0.000	0.000
455	A	460	GLU	-1	-0.895	-0.949	51.572	0.020	0.020	0.000	0.000	0.000	0.000
456	A	461	GLU	-1	-0.741	-0.845	48.860	0.044	0.044	0.000	0.000	0.000	0.000
457	A	462	ILE	0	-0.009	-0.002	47.210	0.001	0.001	0.000	0.000	0.000	0.000
458	A	463	VAL	0	-0.013	0.000	50.979	-0.001	-0.001	0.000	0.000	0.000	0.000
459	A	464	GLU	-1	-0.941	-0.972	54.578	0.031	0.031	0.000	0.000	0.000	0.000
460	A	465	ASN	0	-0.074	-0.030	50.472	0.002	0.002	0.000	0.000	0.000	0.000
461	A	466	ASP	-1	-0.943	-0.977	51.947	0.018	0.018	0.000	0.000	0.000	0.000
462	A	467	TYR	0	-0.040	-0.041	50.658	-0.001	-0.001	0.000	0.000	0.000	0.000
463	A	468	ASN	0	-0.052	-0.002	48.206	0.002	0.002	0.000	0.000	0.000	0.000
464	A	469	LEU	0	0.048	0.023	43.750	0.003	0.003	0.000	0.000	0.000	0.000
465	A	470	ASN	0	-0.012	-0.015	43.257	0.005	0.005	0.000	0.000	0.000	0.000
466	A	471	ILE	0	0.094	0.039	38.695	0.001	0.001	0.000	0.000	0.000	0.000
467	A	472	PRO	0	-0.016	-0.016	42.090	0.001	0.001	0.000	0.000	0.000	0.000
468	A	473	ARG	1	0.796	0.906	44.270	-0.035	-0.035	0.000	0.000	0.000	0.000
469	A	474	TYR	0	-0.044	-0.024	43.906	-0.003	-0.003	0.000	0.000	0.000	0.000
470	A	475	VAL	0	-0.006	0.001	39.630	0.002	0.002	0.000	0.000	0.000	0.000
471	A	476	ASP	-1	-0.910	-0.940	41.785	0.092	0.092	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:6:GLN)