FMO DATABASE

FMODB ID: K2RL3

Calculation Name: 1UFA-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1UFA

Chain ID: A

ChEMBL ID:

UniProt ID: Q5SH28

Base Structure: X-ray

Registration Date: 2023-09-26

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	509
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-10991825.954293
FMO2-HF: Nuclear repulsion	10791134.085142
FMO2-HF: Total energy	-200691.869151
FMO2-MP2: Total energy	-201290.155871

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:1:MET)

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

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.
-17.849	-10.528	6.025	-4.941	-8.405	-0.024

Interaction energy analysis for fragmet #1(A:1:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.042 / 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	3	ARG	0	0.050	0.047	3.683	0.457	2.713	0.001	-0.988	-1.267	0.004
4	A	4	PHE	0	-0.001	-0.009	5.776	0.220	0.220	0.000	0.000	0.000	0.000
5	A	5	ALA	0	0.042	0.021	8.801	0.344	0.344	0.000	0.000	0.000	0.000
6	A	6	LEU	0	0.007	0.016	11.816	-0.033	-0.033	0.000	0.000	0.000	0.000
7	A	7	VAL	0	-0.010	-0.019	14.769	0.069	0.069	0.000	0.000	0.000	0.000
8	A	8	LEU	0	0.004	0.014	17.915	-0.016	-0.016	0.000	0.000	0.000	0.000
9	A	9	HIS	1	0.863	0.919	21.377	0.153	0.153	0.000	0.000	0.000	0.000
10	A	10	ALA	0	0.012	0.005	24.382	-0.003	-0.003	0.000	0.000	0.000	0.000
11	A	11	HIS	0	-0.019	-0.039	27.439	0.006	0.006	0.000	0.000	0.000	0.000
12	A	12	LEU	0	0.042	0.023	30.701	-0.001	-0.001	0.000	0.000	0.000	0.000
13	A	13	PRO	0	-0.005	0.026	34.415	0.004	0.004	0.000	0.000	0.000	0.000
14	A	14	TYR	0	-0.005	-0.034	37.267	0.005	0.005	0.000	0.000	0.000	0.000
15	A	15	VAL	0	0.021	0.010	39.596	-0.001	-0.001	0.000	0.000	0.000	0.000
16	A	16	ARG	1	0.767	0.865	41.794	0.016	0.016	0.000	0.000	0.000	0.000
17	A	17	ALA	0	-0.056	-0.036	43.524	-0.001	-0.001	0.000	0.000	0.000	0.000
18	A	18	HIS	0	-0.067	-0.025	45.507	-0.001	-0.001	0.000	0.000	0.000	0.000
19	A	19	GLY	0	0.028	0.021	47.396	-0.002	-0.002	0.000	0.000	0.000	0.000
20	A	20	MET	0	-0.027	-0.013	45.670	0.000	0.000	0.000	0.000	0.000	0.000
21	A	21	TRP	0	0.047	0.029	42.548	-0.002	-0.002	0.000	0.000	0.000	0.000
22	A	22	PRO	0	0.003	-0.019	44.879	0.001	0.001	0.000	0.000	0.000	0.000
23	A	23	PHE	0	0.005	-0.001	38.018	0.000	0.000	0.000	0.000	0.000	0.000
24	A	24	GLY	0	0.045	0.018	42.416	0.001	0.001	0.000	0.000	0.000	0.000
25	A	25	GLU	-1	-0.722	-0.831	41.485	-0.019	-0.019	0.000	0.000	0.000	0.000
26	A	26	GLU	-1	-0.841	-0.909	41.098	-0.024	-0.024	0.000	0.000	0.000	0.000
27	A	27	THR	0	-0.011	-0.004	37.131	0.000	0.000	0.000	0.000	0.000	0.000
28	A	28	LEU	0	0.026	0.006	35.556	-0.002	-0.002	0.000	0.000	0.000	0.000
29	A	29	TYR	0	-0.042	-0.043	36.442	0.003	0.003	0.000	0.000	0.000	0.000
30	A	30	GLU	-1	-0.851	-0.939	36.447	-0.039	-0.039	0.000	0.000	0.000	0.000
31	A	31	ALA	0	0.025	0.024	32.483	0.001	0.001	0.000	0.000	0.000	0.000
32	A	32	MET	0	-0.022	-0.004	32.115	0.004	0.004	0.000	0.000	0.000	0.000
33	A	33	ALA	0	0.017	0.002	32.927	0.007	0.007	0.000	0.000	0.000	0.000
34	A	34	GLU	-1	-0.870	-0.919	32.316	-0.034	-0.034	0.000	0.000	0.000	0.000
35	A	35	THR	0	-0.029	-0.023	27.014	-0.003	-0.003	0.000	0.000	0.000	0.000
36	A	36	TYR	0	-0.086	-0.076	27.896	0.012	0.012	0.000	0.000	0.000	0.000
37	A	37	LEU	0	0.015	0.011	28.254	0.010	0.010	0.000	0.000	0.000	0.000
38	A	38	PRO	0	-0.020	-0.014	27.977	0.012	0.012	0.000	0.000	0.000	0.000
39	A	39	LEU	0	0.031	0.021	21.697	0.010	0.010	0.000	0.000	0.000	0.000
40	A	40	ILE	0	-0.012	-0.006	23.972	0.018	0.018	0.000	0.000	0.000	0.000
41	A	41	ARG	1	0.918	0.958	25.404	-0.011	-0.011	0.000	0.000	0.000	0.000
42	A	42	VAL	0	-0.038	-0.001	20.391	0.014	0.014	0.000	0.000	0.000	0.000
43	A	43	LEU	0	-0.017	-0.015	19.521	0.025	0.025	0.000	0.000	0.000	0.000
44	A	44	GLU	-1	-0.884	-0.935	21.538	0.105	0.105	0.000	0.000	0.000	0.000
45	A	45	ARG	1	0.857	0.921	22.226	-0.053	-0.053	0.000	0.000	0.000	0.000
46	A	46	LEU	0	0.022	0.011	16.756	0.011	0.011	0.000	0.000	0.000	0.000
47	A	47	ARG	1	0.924	0.988	18.081	-0.162	-0.162	0.000	0.000	0.000	0.000
48	A	48	ALA	0	-0.093	-0.047	20.069	0.016	0.016	0.000	0.000	0.000	0.000
49	A	49	GLU	-1	-0.854	-0.902	19.293	0.161	0.161	0.000	0.000	0.000	0.000
50	A	50	GLY	0	-0.026	-0.001	17.152	0.015	0.015	0.000	0.000	0.000	0.000
51	A	51	VAL	0	-0.051	-0.021	13.790	0.055	0.055	0.000	0.000	0.000	0.000
52	A	52	GLU	-1	-0.949	-0.969	10.508	0.919	0.919	0.000	0.000	0.000	0.000
53	A	53	ALA	0	-0.002	-0.019	10.299	0.140	0.140	0.000	0.000	0.000	0.000
54	A	54	PRO	0	-0.026	0.008	10.234	-0.151	-0.151	0.000	0.000	0.000	0.000
55	A	55	PHE	0	0.026	0.008	12.291	-0.044	-0.044	0.000	0.000	0.000	0.000
56	A	56	THR	0	-0.029	-0.030	14.853	0.033	0.033	0.000	0.000	0.000	0.000
57	A	57	LEU	0	-0.025	-0.009	17.429	-0.028	-0.028	0.000	0.000	0.000	0.000
58	A	58	GLY	0	0.006	0.004	21.184	0.010	0.010	0.000	0.000	0.000	0.000
59	A	59	ILE	0	-0.008	0.007	23.912	-0.001	-0.001	0.000	0.000	0.000	0.000
60	A	60	THR	0	-0.026	-0.028	27.572	0.005	0.005	0.000	0.000	0.000	0.000
61	A	61	PRO	0	-0.019	0.006	29.947	0.009	0.009	0.000	0.000	0.000	0.000
62	A	62	ILE	0	0.030	0.019	32.519	0.007	0.007	0.000	0.000	0.000	0.000
63	A	63	LEU	0	-0.029	0.025	30.246	0.005	0.005	0.000	0.000	0.000	0.000
64	A	64	ALA	0	0.019	-0.005	31.257	0.007	0.007	0.000	0.000	0.000	0.000
65	A	65	GLU	-1	-0.763	-0.863	33.200	-0.005	-0.005	0.000	0.000	0.000	0.000
66	A	66	GLN	0	-0.013	-0.005	36.556	0.004	0.004	0.000	0.000	0.000	0.000
67	A	67	LEU	0	-0.014	-0.004	31.912	0.004	0.004	0.000	0.000	0.000	0.000
68	A	68	ALA	0	-0.004	-0.004	35.585	0.006	0.006	0.000	0.000	0.000	0.000
69	A	69	ASP	-1	-0.772	-0.882	37.227	-0.005	-0.005	0.000	0.000	0.000	0.000
70	A	70	ALA	0	0.010	0.001	40.802	0.001	0.001	0.000	0.000	0.000	0.000
71	A	71	ARG	1	0.865	0.909	43.512	0.015	0.015	0.000	0.000	0.000	0.000
72	A	72	ILE	0	-0.011	-0.002	38.801	-0.001	-0.001	0.000	0.000	0.000	0.000
73	A	73	LYS	1	0.819	0.916	37.523	-0.015	-0.015	0.000	0.000	0.000	0.000
74	A	74	GLU	-1	-0.899	-0.955	41.051	0.009	0.009	0.000	0.000	0.000	0.000
75	A	75	GLY	0	-0.026	-0.014	44.202	0.000	0.000	0.000	0.000	0.000	0.000
76	A	76	PHE	0	-0.023	-0.028	36.852	-0.001	-0.001	0.000	0.000	0.000	0.000
77	A	77	TRP	0	-0.036	-0.015	41.375	0.001	0.001	0.000	0.000	0.000	0.000
78	A	78	ALA	0	-0.010	-0.007	42.932	0.001	0.001	0.000	0.000	0.000	0.000
79	A	79	TYR	0	-0.031	-0.012	39.240	0.000	0.000	0.000	0.000	0.000	0.000
80	A	80	ALA	0	0.027	0.006	40.214	-0.001	-0.001	0.000	0.000	0.000	0.000
81	A	81	LYS	1	0.823	0.904	42.048	-0.001	-0.001	0.000	0.000	0.000	0.000
82	A	82	ASP	-1	-0.790	-0.881	45.245	-0.012	-0.012	0.000	0.000	0.000	0.000
83	A	83	ARG	1	0.787	0.883	41.476	0.018	0.018	0.000	0.000	0.000	0.000
84	A	84	LEU	0	0.014	0.018	42.573	-0.001	-0.001	0.000	0.000	0.000	0.000
85	A	85	GLU	-1	-0.808	-0.891	44.398	0.000	0.000	0.000	0.000	0.000	0.000
86	A	86	ARG	1	0.797	0.889	45.839	0.015	0.015	0.000	0.000	0.000	0.000
87	A	87	ALA	0	-0.009	0.003	43.165	-0.001	-0.001	0.000	0.000	0.000	0.000
88	A	88	GLN	0	-0.019	-0.025	45.093	-0.001	-0.001	0.000	0.000	0.000	0.000
89	A	89	GLY	0	-0.002	0.002	47.667	0.000	0.000	0.000	0.000	0.000	0.000
90	A	90	ASP	-1	-0.725	-0.823	46.231	-0.016	-0.016	0.000	0.000	0.000	0.000
91	A	91	TYR	0	-0.046	-0.014	45.984	0.000	0.000	0.000	0.000	0.000	0.000
92	A	92	GLN	0	-0.007	-0.011	47.662	0.001	0.001	0.000	0.000	0.000	0.000
93	A	93	ARG	1	0.761	0.876	49.316	0.016	0.016	0.000	0.000	0.000	0.000
94	A	94	TYR	0	-0.039	-0.046	46.968	-0.001	-0.001	0.000	0.000	0.000	0.000
95	A	95	ARG	1	0.942	0.993	48.688	-0.004	-0.004	0.000	0.000	0.000	0.000
96	A	96	GLY	0	-0.038	-0.018	48.826	0.000	0.000	0.000	0.000	0.000	0.000
97	A	97	THR	0	-0.065	-0.050	48.684	-0.002	-0.002	0.000	0.000	0.000	0.000
98	A	98	ALA	0	0.007	-0.012	45.370	0.001	0.001	0.000	0.000	0.000	0.000
99	A	99	LEU	0	0.005	0.007	43.824	-0.001	-0.001	0.000	0.000	0.000	0.000
100	A	100	GLU	-1	-0.766	-0.850	44.176	0.000	0.000	0.000	0.000	0.000	0.000
101	A	101	ALA	0	0.026	0.006	39.839	0.002	0.002	0.000	0.000	0.000	0.000
102	A	102	SER	0	0.046	0.004	39.394	0.001	0.001	0.000	0.000	0.000	0.000
103	A	103	ALA	0	0.006	-0.001	40.466	0.001	0.001	0.000	0.000	0.000	0.000
104	A	104	ARG	1	0.816	0.887	41.328	-0.002	-0.002	0.000	0.000	0.000	0.000
105	A	105	HIS	0	0.041	0.047	33.093	0.000	0.000	0.000	0.000	0.000	0.000
106	A	106	GLN	0	0.015	0.008	38.107	0.004	0.004	0.000	0.000	0.000	0.000
107	A	107	VAL	0	-0.016	0.001	39.893	0.001	0.001	0.000	0.000	0.000	0.000
108	A	108	ALA	0	0.041	0.021	37.246	0.002	0.002	0.000	0.000	0.000	0.000
109	A	109	PHE	0	-0.013	-0.004	32.543	0.005	0.005	0.000	0.000	0.000	0.000
110	A	110	TRP	0	0.032	0.000	36.645	0.003	0.003	0.000	0.000	0.000	0.000
111	A	111	GLU	-1	-0.909	-0.948	39.309	0.018	0.018	0.000	0.000	0.000	0.000
112	A	112	LEU	0	-0.020	-0.008	31.614	0.004	0.004	0.000	0.000	0.000	0.000
113	A	113	THR	0	-0.059	-0.040	35.371	0.004	0.004	0.000	0.000	0.000	0.000
114	A	114	LEU	0	0.000	0.000	36.393	0.002	0.002	0.000	0.000	0.000	0.000
115	A	115	ASP	-1	-0.841	-0.910	36.065	0.047	0.047	0.000	0.000	0.000	0.000
116	A	116	HIS	0	-0.060	-0.046	29.701	-0.004	-0.004	0.000	0.000	0.000	0.000
117	A	117	PHE	0	0.010	0.015	34.857	0.004	0.004	0.000	0.000	0.000	0.000
118	A	118	GLN	0	0.020	0.005	36.413	-0.001	-0.001	0.000	0.000	0.000	0.000
119	A	119	ARG	1	0.849	0.924	31.176	-0.056	-0.056	0.000	0.000	0.000	0.000
120	A	120	LEU	0	-0.067	-0.020	30.736	0.006	0.006	0.000	0.000	0.000	0.000
121	A	121	SER	0	-0.060	-0.029	34.713	-0.001	-0.001	0.000	0.000	0.000	0.000
122	A	122	GLY	0	0.021	0.002	37.153	-0.003	-0.003	0.000	0.000	0.000	0.000
123	A	123	ASP	-1	-0.868	-0.921	34.236	0.020	0.020	0.000	0.000	0.000	0.000
124	A	124	LEU	0	0.036	0.001	31.037	0.006	0.006	0.000	0.000	0.000	0.000
125	A	125	VAL	0	0.013	0.018	30.044	0.005	0.005	0.000	0.000	0.000	0.000
126	A	126	ALA	0	0.029	0.012	29.584	0.008	0.008	0.000	0.000	0.000	0.000
127	A	127	ALA	0	-0.008	-0.002	28.598	0.013	0.013	0.000	0.000	0.000	0.000
128	A	128	PHE	0	0.039	0.006	24.714	0.013	0.013	0.000	0.000	0.000	0.000
129	A	129	ARG	1	0.834	0.910	24.689	-0.078	-0.078	0.000	0.000	0.000	0.000
130	A	130	LYS	1	0.941	0.970	25.259	-0.080	-0.080	0.000	0.000	0.000	0.000
131	A	131	ALA	0	0.008	-0.004	21.929	0.024	0.024	0.000	0.000	0.000	0.000
132	A	132	GLU	-1	-0.783	-0.868	20.574	0.164	0.164	0.000	0.000	0.000	0.000
133	A	133	GLU	-1	-0.865	-0.904	20.575	0.153	0.153	0.000	0.000	0.000	0.000
134	A	134	GLY	0	-0.079	-0.051	20.912	0.020	0.020	0.000	0.000	0.000	0.000
135	A	135	GLY	0	-0.002	0.012	17.163	0.045	0.045	0.000	0.000	0.000	0.000
136	A	136	GLN	0	-0.054	-0.034	15.811	0.036	0.036	0.000	0.000	0.000	0.000
137	A	137	VAL	0	-0.013	-0.005	16.655	-0.013	-0.013	0.000	0.000	0.000	0.000
138	A	138	GLU	-1	-0.733	-0.835	16.216	-0.032	-0.032	0.000	0.000	0.000	0.000
139	A	139	LEU	0	0.025	0.019	18.522	-0.033	-0.033	0.000	0.000	0.000	0.000
140	A	140	ILE	0	-0.037	0.008	19.812	-0.003	-0.003	0.000	0.000	0.000	0.000
141	A	141	THR	0	0.011	-0.008	22.802	0.004	0.004	0.000	0.000	0.000	0.000
142	A	142	SER	0	-0.038	-0.050	25.585	-0.018	-0.018	0.000	0.000	0.000	0.000
143	A	143	ASN	0	-0.045	-0.028	28.192	0.012	0.012	0.000	0.000	0.000	0.000
144	A	144	ALA	0	-0.011	-0.010	31.695	0.002	0.002	0.000	0.000	0.000	0.000
145	A	145	THR	0	-0.019	-0.058	34.399	0.003	0.003	0.000	0.000	0.000	0.000
146	A	146	HIS	0	-0.012	-0.007	30.134	-0.010	-0.010	0.000	0.000	0.000	0.000
147	A	147	GLY	0	0.076	0.055	33.269	-0.003	-0.003	0.000	0.000	0.000	0.000
148	A	148	TYR	0	0.038	-0.037	32.767	-0.008	-0.008	0.000	0.000	0.000	0.000
149	A	149	SER	0	0.012	-0.009	30.621	0.007	0.007	0.000	0.000	0.000	0.000
150	A	150	PRO	0	-0.051	-0.007	31.934	0.006	0.006	0.000	0.000	0.000	0.000
151	A	151	LEU	0	-0.003	0.002	34.530	0.003	0.003	0.000	0.000	0.000	0.000
152	A	152	LEU	0	0.039	0.057	36.188	0.006	0.006	0.000	0.000	0.000	0.000
153	A	153	GLY	0	0.050	0.018	39.055	-0.004	-0.004	0.000	0.000	0.000	0.000
154	A	154	TYR	0	-0.048	-0.020	41.390	0.002	0.002	0.000	0.000	0.000	0.000
155	A	155	ASP	-1	-0.788	-0.887	37.580	-0.097	-0.097	0.000	0.000	0.000	0.000
156	A	156	GLU	-1	-0.803	-0.897	38.026	-0.062	-0.062	0.000	0.000	0.000	0.000
157	A	157	ALA	0	0.034	0.028	39.832	0.003	0.003	0.000	0.000	0.000	0.000
158	A	158	LEU	0	0.017	0.017	32.690	0.000	0.000	0.000	0.000	0.000	0.000
159	A	159	TRP	0	-0.034	-0.023	32.601	-0.001	-0.001	0.000	0.000	0.000	0.000
160	A	160	ALA	0	0.023	0.019	35.577	0.003	0.003	0.000	0.000	0.000	0.000
161	A	161	GLN	0	0.013	-0.013	34.475	0.003	0.003	0.000	0.000	0.000	0.000
162	A	162	ILE	0	0.029	0.015	29.952	0.003	0.003	0.000	0.000	0.000	0.000
163	A	163	LYS	1	0.921	0.966	31.816	0.049	0.049	0.000	0.000	0.000	0.000
164	A	164	THR	0	-0.016	-0.001	33.947	0.010	0.010	0.000	0.000	0.000	0.000
165	A	165	GLY	0	0.059	0.030	31.527	0.007	0.007	0.000	0.000	0.000	0.000
166	A	166	VAL	0	-0.030	-0.019	28.425	0.008	0.008	0.000	0.000	0.000	0.000
167	A	167	SER	0	-0.052	-0.040	30.555	0.011	0.011	0.000	0.000	0.000	0.000
168	A	168	THR	0	-0.031	-0.018	32.840	0.009	0.009	0.000	0.000	0.000	0.000
169	A	169	TYR	0	-0.029	-0.028	23.058	0.009	0.009	0.000	0.000	0.000	0.000
170	A	170	ARG	1	0.821	0.886	29.980	0.017	0.017	0.000	0.000	0.000	0.000
171	A	171	ARG	1	0.763	0.872	31.130	0.012	0.012	0.000	0.000	0.000	0.000
172	A	172	HIS	0	-0.015	-0.012	31.297	0.010	0.010	0.000	0.000	0.000	0.000
173	A	173	PHE	0	-0.025	-0.033	27.105	0.008	0.008	0.000	0.000	0.000	0.000
174	A	174	ALA	0	-0.052	-0.013	28.495	0.012	0.012	0.000	0.000	0.000	0.000
175	A	175	LYS	1	0.816	0.885	22.321	-0.129	-0.129	0.000	0.000	0.000	0.000
176	A	176	ASP	-1	-0.829	-0.896	26.414	-0.007	-0.007	0.000	0.000	0.000	0.000
177	A	177	PRO	0	-0.012	0.021	23.717	0.010	0.010	0.000	0.000	0.000	0.000
178	A	178	THR	0	-0.033	-0.043	19.368	0.007	0.007	0.000	0.000	0.000	0.000
179	A	179	GLY	0	0.073	0.039	20.096	-0.029	-0.029	0.000	0.000	0.000	0.000
180	A	180	PHE	0	0.009	-0.012	20.843	0.025	0.025	0.000	0.000	0.000	0.000
181	A	181	TRP	0	0.037	0.043	21.074	-0.034	-0.034	0.000	0.000	0.000	0.000
182	A	182	LEU	0	0.013	0.023	24.179	0.024	0.024	0.000	0.000	0.000	0.000
183	A	183	PRO	0	0.016	0.017	26.535	-0.012	-0.012	0.000	0.000	0.000	0.000
184	A	184	GLU	-1	-0.823	-0.918	28.573	-0.149	-0.149	0.000	0.000	0.000	0.000
185	A	185	MET	0	-0.087	-0.045	22.238	-0.026	-0.026	0.000	0.000	0.000	0.000
186	A	186	ALA	0	-0.030	-0.011	26.191	-0.014	-0.014	0.000	0.000	0.000	0.000
187	A	187	TYR	0	-0.053	-0.070	26.898	0.004	0.004	0.000	0.000	0.000	0.000
188	A	188	ARG	1	0.873	0.941	29.052	0.124	0.124	0.000	0.000	0.000	0.000
189	A	189	PRO	0	0.000	0.026	29.877	0.005	0.005	0.000	0.000	0.000	0.000
190	A	190	LYS	1	0.868	0.929	31.282	0.143	0.143	0.000	0.000	0.000	0.000
191	A	191	GLY	0	-0.001	-0.004	33.919	-0.006	-0.006	0.000	0.000	0.000	0.000
192	A	192	PRO	0	-0.070	-0.051	37.110	0.004	0.004	0.000	0.000	0.000	0.000
193	A	193	TRP	0	0.059	0.038	38.176	-0.002	-0.002	0.000	0.000	0.000	0.000
194	A	194	LYS	1	0.892	0.914	41.042	0.082	0.082	0.000	0.000	0.000	0.000
195	A	195	PRO	0	0.008	0.019	43.143	-0.005	-0.005	0.000	0.000	0.000	0.000
196	A	196	PRO	0	-0.032	-0.009	41.777	0.001	0.001	0.000	0.000	0.000	0.000
197	A	197	VAL	0	-0.001	-0.001	44.656	0.002	0.002	0.000	0.000	0.000	0.000
198	A	198	GLU	-1	-0.947	-0.978	47.656	-0.057	-0.057	0.000	0.000	0.000	0.000
199	A	199	GLY	0	0.012	-0.006	49.163	0.000	0.000	0.000	0.000	0.000	0.000
200	A	200	PRO	0	-0.059	-0.006	44.643	0.002	0.002	0.000	0.000	0.000	0.000
201	A	201	PRO	0	0.000	0.002	45.410	0.000	0.000	0.000	0.000	0.000	0.000
202	A	202	GLU	-1	-0.855	-0.904	45.113	-0.075	-0.075	0.000	0.000	0.000	0.000
203	A	203	GLY	0	-0.015	-0.017	43.831	0.004	0.004	0.000	0.000	0.000	0.000
204	A	204	VAL	0	-0.061	-0.028	38.968	-0.005	-0.005	0.000	0.000	0.000	0.000
205	A	205	ARG	1	0.810	0.896	37.880	0.099	0.099	0.000	0.000	0.000	0.000
206	A	206	PRO	0	-0.012	-0.001	34.170	-0.007	-0.007	0.000	0.000	0.000	0.000
207	A	207	GLY	0	0.038	0.017	31.183	-0.001	-0.001	0.000	0.000	0.000	0.000
208	A	208	VAL	0	-0.002	-0.014	28.918	0.008	0.008	0.000	0.000	0.000	0.000
209	A	209	ASP	-1	-0.774	-0.846	25.925	-0.184	-0.184	0.000	0.000	0.000	0.000
210	A	210	GLU	-1	-0.803	-0.898	27.601	-0.113	-0.113	0.000	0.000	0.000	0.000
211	A	211	LEU	0	-0.026	-0.015	30.051	0.012	0.012	0.000	0.000	0.000	0.000
212	A	212	LEU	0	0.031	0.015	25.315	0.011	0.011	0.000	0.000	0.000	0.000
213	A	213	MET	0	0.002	0.012	24.204	0.007	0.007	0.000	0.000	0.000	0.000
214	A	214	ARG	1	0.852	0.919	27.321	0.108	0.108	0.000	0.000	0.000	0.000
215	A	215	ALA	0	-0.078	-0.040	29.349	0.014	0.014	0.000	0.000	0.000	0.000
216	A	216	GLY	0	-0.033	-0.003	27.100	0.010	0.010	0.000	0.000	0.000	0.000
217	A	217	ILE	0	-0.063	-0.017	23.233	0.006	0.006	0.000	0.000	0.000	0.000
218	A	218	ARG	1	0.929	0.935	20.052	0.030	0.030	0.000	0.000	0.000	0.000
219	A	219	TYR	0	0.010	-0.016	17.717	-0.018	-0.018	0.000	0.000	0.000	0.000
220	A	220	THR	0	-0.033	-0.038	19.824	0.037	0.037	0.000	0.000	0.000	0.000
221	A	221	PHE	0	-0.011	-0.013	16.277	-0.044	-0.044	0.000	0.000	0.000	0.000
222	A	222	VAL	0	0.043	0.020	20.389	0.041	0.041	0.000	0.000	0.000	0.000
223	A	223	ASP	-1	-0.730	-0.887	21.036	-0.377	-0.377	0.000	0.000	0.000	0.000
224	A	224	ALA	0	0.013	0.000	20.410	-0.013	-0.013	0.000	0.000	0.000	0.000
225	A	225	HIS	0	-0.024	-0.003	21.331	-0.037	-0.037	0.000	0.000	0.000	0.000
226	A	226	LEU	0	-0.049	-0.010	23.896	0.015	0.015	0.000	0.000	0.000	0.000
227	A	227	VAL	0	-0.028	-0.025	18.444	0.004	0.004	0.000	0.000	0.000	0.000
228	A	228	GLN	0	-0.054	-0.029	19.786	-0.074	-0.074	0.000	0.000	0.000	0.000
229	A	229	GLY	0	-0.012	0.012	22.030	0.019	0.019	0.000	0.000	0.000	0.000
230	A	230	GLY	0	-0.014	-0.020	25.138	-0.017	-0.017	0.000	0.000	0.000	0.000
231	A	231	GLU	-1	-0.918	-0.967	27.487	-0.203	-0.203	0.000	0.000	0.000	0.000
232	A	232	PRO	0	0.014	0.024	26.476	-0.026	-0.026	0.000	0.000	0.000	0.000
233	A	233	LEU	0	-0.026	-0.014	22.010	0.004	0.004	0.000	0.000	0.000	0.000
234	A	234	SER	0	-0.033	-0.010	26.703	0.016	0.016	0.000	0.000	0.000	0.000
235	A	243	PRO	0	-0.067	-0.026	24.742	0.007	0.007	0.000	0.000	0.000	0.000
236	A	244	VAL	0	0.027	0.001	22.485	-0.007	-0.007	0.000	0.000	0.000	0.000
237	A	245	GLU	-1	-0.900	-0.950	20.234	-0.409	-0.409	0.000	0.000	0.000	0.000
238	A	246	SER	0	-0.047	-0.036	15.904	-0.030	-0.030	0.000	0.000	0.000	0.000
239	A	247	GLN	0	0.050	0.018	16.747	-0.066	-0.066	0.000	0.000	0.000	0.000
240	A	248	GLU	-1	-0.831	-0.921	12.702	-0.979	-0.979	0.000	0.000	0.000	0.000
241	A	249	ALA	0	-0.003	0.007	13.881	-0.110	-0.110	0.000	0.000	0.000	0.000
242	A	250	THR	0	-0.072	-0.043	15.717	-0.035	-0.035	0.000	0.000	0.000	0.000
243	A	251	TYR	0	-0.034	-0.013	10.104	-0.046	-0.046	0.000	0.000	0.000	0.000
244	A	252	HIS	0	-0.032	-0.016	10.518	-0.386	-0.386	0.000	0.000	0.000	0.000
245	A	253	VAL	0	0.013	0.023	11.142	0.138	0.138	0.000	0.000	0.000	0.000
246	A	254	HIS	1	0.803	0.881	13.868	0.704	0.704	0.000	0.000	0.000	0.000
247	A	255	GLU	-1	-0.839	-0.905	17.533	-0.288	-0.288	0.000	0.000	0.000	0.000
248	A	256	LEU	0	0.010	0.004	19.821	0.006	0.006	0.000	0.000	0.000	0.000
249	A	257	GLU	-1	-0.889	-0.941	23.536	-0.148	-0.148	0.000	0.000	0.000	0.000
250	A	258	SER	0	-0.062	-0.070	26.092	0.011	0.011	0.000	0.000	0.000	0.000
251	A	259	GLY	0	0.005	0.002	23.244	0.021	0.021	0.000	0.000	0.000	0.000
252	A	260	LEU	0	-0.053	-0.003	21.718	-0.008	-0.008	0.000	0.000	0.000	0.000
253	A	261	ARG	1	0.746	0.834	14.106	0.440	0.440	0.000	0.000	0.000	0.000
254	A	262	VAL	0	-0.011	-0.014	18.358	0.038	0.038	0.000	0.000	0.000	0.000
255	A	263	LEU	0	-0.003	0.011	12.809	-0.064	-0.064	0.000	0.000	0.000	0.000
256	A	264	ALA	0	0.014	0.000	16.139	0.087	0.087	0.000	0.000	0.000	0.000
257	A	265	ARG	1	0.901	0.964	16.410	0.230	0.230	0.000	0.000	0.000	0.000
258	A	266	ASN	0	0.060	0.037	14.556	0.051	0.051	0.000	0.000	0.000	0.000
259	A	267	PRO	0	0.031	0.016	16.687	0.051	0.051	0.000	0.000	0.000	0.000
260	A	268	GLU	-1	-0.715	-0.814	16.248	-0.614	-0.614	0.000	0.000	0.000	0.000
261	A	269	THR	0	-0.012	-0.018	14.014	0.075	0.075	0.000	0.000	0.000	0.000
262	A	270	THR	0	-0.003	0.004	17.404	0.063	0.063	0.000	0.000	0.000	0.000
263	A	271	LEU	0	0.001	-0.002	20.615	0.046	0.046	0.000	0.000	0.000	0.000
264	A	272	GLN	0	-0.053	-0.029	19.058	0.020	0.020	0.000	0.000	0.000	0.000
265	A	273	VAL	0	-0.023	-0.006	19.787	0.031	0.031	0.000	0.000	0.000	0.000
266	A	274	TRP	0	-0.003	-0.009	22.598	0.026	0.026	0.000	0.000	0.000	0.000
267	A	275	SER	0	-0.043	0.007	25.280	0.022	0.022	0.000	0.000	0.000	0.000
268	A	276	ALA	0	0.073	0.028	27.297	0.009	0.009	0.000	0.000	0.000	0.000
269	A	277	ASP	-1	-0.928	-0.952	29.917	-0.136	-0.136	0.000	0.000	0.000	0.000
270	A	278	TYR	0	-0.056	-0.055	23.353	0.003	0.003	0.000	0.000	0.000	0.000
271	A	279	GLY	0	0.013	0.031	24.817	-0.010	-0.010	0.000	0.000	0.000	0.000
272	A	280	TYR	0	-0.007	-0.034	19.290	0.009	0.009	0.000	0.000	0.000	0.000
273	A	281	PRO	0	0.039	0.016	25.189	0.015	0.015	0.000	0.000	0.000	0.000
274	A	282	GLY	0	-0.005	-0.008	28.171	0.010	0.010	0.000	0.000	0.000	0.000
275	A	283	GLU	-1	-0.929	-0.959	28.418	-0.078	-0.078	0.000	0.000	0.000	0.000
276	A	284	GLY	0	0.053	0.026	30.257	0.006	0.006	0.000	0.000	0.000	0.000
277	A	285	LEU	0	-0.052	-0.036	30.805	0.007	0.007	0.000	0.000	0.000	0.000
278	A	286	TYR	0	-0.020	-0.016	25.296	0.010	0.010	0.000	0.000	0.000	0.000
279	A	287	ARG	1	0.892	0.944	31.890	0.035	0.035	0.000	0.000	0.000	0.000
280	A	288	GLU	-1	-0.873	-0.942	33.998	-0.076	-0.076	0.000	0.000	0.000	0.000
281	A	289	PHE	0	0.003	0.004	34.518	0.005	0.005	0.000	0.000	0.000	0.000
282	A	290	HIS	0	0.001	-0.021	36.361	0.008	0.008	0.000	0.000	0.000	0.000
283	A	291	ARG	1	0.852	0.948	39.890	0.041	0.041	0.000	0.000	0.000	0.000
284	A	292	LYS	1	0.928	0.975	40.240	0.041	0.041	0.000	0.000	0.000	0.000
285	A	293	ASP	-1	-0.766	-0.856	43.701	-0.021	-0.021	0.000	0.000	0.000	0.000
286	A	294	PRO	0	-0.020	-0.016	46.513	0.001	0.001	0.000	0.000	0.000	0.000
287	A	295	LEU	0	-0.057	-0.019	49.885	0.001	0.001	0.000	0.000	0.000	0.000
288	A	296	SER	0	-0.001	-0.037	46.431	0.000	0.000	0.000	0.000	0.000	0.000
289	A	297	GLY	0	0.003	-0.001	45.570	0.001	0.001	0.000	0.000	0.000	0.000
290	A	298	LEU	0	-0.046	-0.015	41.609	-0.003	-0.003	0.000	0.000	0.000	0.000
291	A	299	HIS	0	-0.037	-0.023	38.033	0.001	0.001	0.000	0.000	0.000	0.000
292	A	300	HIS	0	0.003	0.001	39.693	0.002	0.002	0.000	0.000	0.000	0.000
293	A	301	TRP	0	-0.005	-0.015	40.133	0.001	0.001	0.000	0.000	0.000	0.000
294	A	302	ARG	1	0.923	0.982	35.670	0.046	0.046	0.000	0.000	0.000	0.000
295	A	303	VAL	0	0.051	0.037	33.102	0.002	0.002	0.000	0.000	0.000	0.000
296	A	304	THR	0	-0.090	-0.041	36.075	0.002	0.002	0.000	0.000	0.000	0.000
297	A	305	HIS	0	-0.012	-0.040	36.317	-0.003	-0.003	0.000	0.000	0.000	0.000
298	A	306	ARG	1	0.847	0.930	28.353	0.136	0.136	0.000	0.000	0.000	0.000
299	A	307	LYS	1	0.923	0.955	36.114	0.088	0.088	0.000	0.000	0.000	0.000
300	A	308	ALA	0	-0.030	0.001	39.602	0.002	0.002	0.000	0.000	0.000	0.000
301	A	309	ASP	-1	-0.816	-0.902	41.464	-0.054	-0.054	0.000	0.000	0.000	0.000
302	A	310	LEU	0	0.049	0.008	41.697	0.001	0.001	0.000	0.000	0.000	0.000
303	A	311	ALA	0	-0.051	-0.020	44.035	0.003	0.003	0.000	0.000	0.000	0.000
304	A	312	GLU	-1	-0.907	-0.954	44.208	-0.051	-0.051	0.000	0.000	0.000	0.000
305	A	313	LYS	1	0.737	0.899	38.189	0.068	0.068	0.000	0.000	0.000	0.000
306	A	314	ALA	0	-0.010	-0.007	40.337	0.004	0.004	0.000	0.000	0.000	0.000
307	A	315	PRO	0	-0.017	-0.029	40.834	-0.001	-0.001	0.000	0.000	0.000	0.000
308	A	316	TYR	0	-0.061	-0.046	32.624	0.001	0.001	0.000	0.000	0.000	0.000
309	A	317	ASP	-1	-0.873	-0.931	36.186	-0.017	-0.017	0.000	0.000	0.000	0.000
310	A	318	PRO	0	0.007	-0.010	34.392	-0.003	-0.003	0.000	0.000	0.000	0.000
311	A	319	GLU	-1	-0.901	-0.957	32.651	-0.006	-0.006	0.000	0.000	0.000	0.000
312	A	320	ALA	0	-0.007	-0.003	31.488	-0.001	-0.001	0.000	0.000	0.000	0.000
313	A	321	ALA	0	-0.016	-0.004	30.613	-0.006	-0.006	0.000	0.000	0.000	0.000
314	A	322	PHE	0	0.036	-0.002	27.447	-0.007	-0.007	0.000	0.000	0.000	0.000
315	A	323	ALA	0	-0.024	0.019	26.647	0.000	0.000	0.000	0.000	0.000	0.000
316	A	324	LYS	1	0.802	0.903	26.016	0.081	0.081	0.000	0.000	0.000	0.000
317	A	325	THR	0	-0.026	-0.025	23.247	-0.011	-0.011	0.000	0.000	0.000	0.000
318	A	326	GLU	-1	-0.854	-0.933	20.597	-0.007	-0.007	0.000	0.000	0.000	0.000
319	A	327	GLU	-1	-0.954	-0.963	20.500	-0.103	-0.103	0.000	0.000	0.000	0.000
320	A	328	HIS	0	0.052	0.019	20.834	-0.021	-0.021	0.000	0.000	0.000	0.000
321	A	329	ALA	0	0.050	0.051	17.640	-0.035	-0.035	0.000	0.000	0.000	0.000
322	A	330	ARG	1	0.960	0.972	16.251	0.038	0.038	0.000	0.000	0.000	0.000
323	A	331	HIS	0	-0.047	0.009	16.033	-0.049	-0.049	0.000	0.000	0.000	0.000
324	A	332	PHE	0	0.030	0.015	14.261	-0.059	-0.059	0.000	0.000	0.000	0.000
325	A	333	VAL	0	0.070	0.022	10.734	-0.087	-0.087	0.000	0.000	0.000	0.000
326	A	334	GLY	0	0.002	0.010	11.718	-0.093	-0.093	0.000	0.000	0.000	0.000
327	A	335	LEU	0	-0.067	-0.052	12.931	-0.057	-0.057	0.000	0.000	0.000	0.000
328	A	336	LEU	0	0.031	0.019	9.471	-0.107	-0.107	0.000	0.000	0.000	0.000
329	A	337	GLU	-1	-0.804	-0.872	8.279	-0.677	-0.677	0.000	0.000	0.000	0.000
330	A	338	ARG	1	0.877	0.957	8.936	0.352	0.352	0.000	0.000	0.000	0.000
331	A	339	LEU	0	-0.022	-0.007	10.465	-0.025	-0.025	0.000	0.000	0.000	0.000
332	A	340	ALA	0	0.048	0.023	5.031	-0.149	-0.149	0.000	0.000	0.000	0.000
333	A	341	GLY	0	-0.043	-0.017	6.379	-0.189	-0.189	0.000	0.000	0.000	0.000
334	A	342	ARG	1	0.754	0.873	8.265	0.910	0.910	0.000	0.000	0.000	0.000
335	A	343	HIS	0	0.006	0.006	8.122	0.340	0.340	0.000	0.000	0.000	0.000
336	A	344	PRO	0	0.011	0.007	4.184	-0.702	-0.541	-0.001	-0.029	-0.132	0.000
337	A	345	GLU	-1	-0.951	-0.985	2.704	-9.208	-7.173	0.540	-1.163	-1.413	-0.015
338	A	346	GLY	0	-0.020	0.009	4.203	0.923	1.067	-0.001	-0.019	-0.124	0.000
339	A	347	VAL	0	-0.030	-0.024	6.643	-0.900	-0.900	0.000	0.000	0.000	0.000
340	A	348	ILE	0	-0.016	-0.023	8.487	0.390	0.390	0.000	0.000	0.000	0.000
341	A	349	LEU	0	0.010	0.009	11.122	0.138	0.138	0.000	0.000	0.000	0.000
342	A	350	SER	0	0.008	-0.012	14.152	0.003	0.003	0.000	0.000	0.000	0.000
343	A	351	PRO	0	-0.022	-0.004	16.091	0.064	0.064	0.000	0.000	0.000	0.000
344	A	352	TYR	0	0.005	-0.035	17.979	-0.006	-0.006	0.000	0.000	0.000	0.000
345	A	353	ASP	-1	-0.783	-0.874	22.237	-0.142	-0.142	0.000	0.000	0.000	0.000
346	A	354	ALA	0	0.009	-0.016	24.435	0.001	0.001	0.000	0.000	0.000	0.000
347	A	355	GLU	-1	-0.783	-0.879	25.424	-0.072	-0.072	0.000	0.000	0.000	0.000
348	A	356	LEU	0	-0.034	-0.004	23.783	0.007	0.007	0.000	0.000	0.000	0.000
349	A	357	PHE	0	-0.016	-0.021	21.106	0.002	0.002	0.000	0.000	0.000	0.000
350	A	358	GLY	0	0.032	0.026	26.006	0.010	0.010	0.000	0.000	0.000	0.000
351	A	359	HIS	1	0.830	0.913	29.047	0.057	0.057	0.000	0.000	0.000	0.000
352	A	360	TRP	0	-0.027	-0.002	28.838	0.004	0.004	0.000	0.000	0.000	0.000
353	A	361	TRP	0	0.009	-0.002	22.405	-0.003	-0.003	0.000	0.000	0.000	0.000
354	A	362	TYR	0	-0.043	-0.029	28.203	0.003	0.003	0.000	0.000	0.000	0.000
355	A	363	GLU	-1	-0.718	-0.863	27.477	-0.048	-0.048	0.000	0.000	0.000	0.000
356	A	364	GLY	0	0.035	0.007	24.436	0.001	0.001	0.000	0.000	0.000	0.000
357	A	365	VAL	0	0.020	-0.005	22.996	-0.005	-0.005	0.000	0.000	0.000	0.000
358	A	366	ALA	0	0.006	0.010	22.757	0.012	0.012	0.000	0.000	0.000	0.000
359	A	367	TRP	0	-0.019	-0.004	18.162	0.011	0.011	0.000	0.000	0.000	0.000
360	A	368	LEU	0	-0.019	-0.002	18.660	-0.003	-0.003	0.000	0.000	0.000	0.000
361	A	369	GLU	-1	-0.773	-0.863	17.707	0.099	0.099	0.000	0.000	0.000	0.000
362	A	370	ALA	0	0.020	0.014	17.888	0.030	0.030	0.000	0.000	0.000	0.000
363	A	371	VAL	0	-0.024	-0.023	13.867	0.008	0.008	0.000	0.000	0.000	0.000
364	A	372	LEU	0	-0.037	-0.015	13.506	0.003	0.003	0.000	0.000	0.000	0.000
365	A	373	ARG	1	0.750	0.817	12.868	-0.054	-0.054	0.000	0.000	0.000	0.000
366	A	374	LEU	0	-0.044	-0.019	13.051	0.037	0.037	0.000	0.000	0.000	0.000
367	A	375	LEU	0	-0.030	-0.031	8.419	-0.021	-0.021	0.000	0.000	0.000	0.000
368	A	376	ALA	0	0.018	0.031	8.151	0.193	0.193	0.000	0.000	0.000	0.000
369	A	377	GLN	0	-0.075	-0.029	7.927	0.132	0.132	0.000	0.000	0.000	0.000
370	A	378	ASN	0	-0.034	-0.017	6.804	-0.347	-0.347	0.000	0.000	0.000	0.000
371	A	379	PRO	0	-0.022	-0.011	3.588	-0.158	0.160	0.006	-0.051	-0.273	0.000
372	A	380	LYS	1	0.814	0.885	2.668	-2.754	-0.841	0.601	-0.970	-1.544	-0.012
373	A	381	VAL	0	-0.018	-0.013	3.335	-2.681	-1.579	0.087	-0.593	-0.596	-0.004
374	A	382	ARG	1	0.854	0.891	2.821	-3.424	-4.092	4.792	-1.083	-3.041	0.003
375	A	383	PRO	0	-0.029	0.003	5.026	-1.088	-1.028	0.000	-0.045	-0.015	0.000
376	A	384	VAL	0	0.002	-0.001	6.641	0.380	0.380	0.000	0.000	0.000	0.000
377	A	385	THR	0	0.019	0.015	9.534	-0.205	-0.205	0.000	0.000	0.000	0.000
378	A	386	ALA	0	0.050	0.005	11.664	-0.095	-0.095	0.000	0.000	0.000	0.000
379	A	387	ARG	1	0.866	0.927	13.334	-0.151	-0.151	0.000	0.000	0.000	0.000
380	A	388	GLU	-1	-0.826	-0.889	8.050	1.387	1.387	0.000	0.000	0.000	0.000
381	A	389	ALA	0	0.003	0.006	9.036	-0.192	-0.192	0.000	0.000	0.000	0.000
382	A	390	VAL	0	-0.032	-0.011	10.113	-0.238	-0.238	0.000	0.000	0.000	0.000
383	A	391	GLN	0	-0.019	0.001	10.169	0.132	0.132	0.000	0.000	0.000	0.000
384	A	392	GLY	0	0.029	0.022	10.142	-0.226	-0.226	0.000	0.000	0.000	0.000
385	A	393	PRO	0	-0.015	-0.016	9.545	0.140	0.140	0.000	0.000	0.000	0.000
386	A	394	ALA	0	0.036	0.028	12.187	-0.125	-0.125	0.000	0.000	0.000	0.000
387	A	395	VAL	0	-0.003	0.008	14.866	0.079	0.079	0.000	0.000	0.000	0.000
388	A	396	ARG	1	0.954	0.981	17.319	0.293	0.293	0.000	0.000	0.000	0.000
389	A	397	THR	0	-0.037	-0.020	20.107	-0.025	-0.025	0.000	0.000	0.000	0.000
390	A	398	ALA	0	0.017	0.017	22.574	0.019	0.019	0.000	0.000	0.000	0.000
391	A	399	LEU	0	0.013	0.007	22.478	-0.019	-0.019	0.000	0.000	0.000	0.000
392	A	400	PRO	0	0.015	0.016	26.298	0.024	0.024	0.000	0.000	0.000	0.000
393	A	401	GLU	-1	-0.820	-0.926	28.763	-0.155	-0.155	0.000	0.000	0.000	0.000
394	A	402	GLY	0	-0.010	-0.007	29.838	-0.003	-0.003	0.000	0.000	0.000	0.000
395	A	403	SER	0	-0.040	-0.023	28.364	0.001	0.001	0.000	0.000	0.000	0.000
396	A	404	TRP	0	-0.039	-0.017	23.206	-0.027	-0.027	0.000	0.000	0.000	0.000
397	A	405	GLY	0	0.022	0.018	27.436	0.004	0.004	0.000	0.000	0.000	0.000
398	A	406	ARG	1	0.826	0.862	30.814	0.116	0.116	0.000	0.000	0.000	0.000
399	A	407	GLY	0	-0.047	-0.035	32.250	0.008	0.008	0.000	0.000	0.000	0.000
400	A	408	GLY	0	0.011	0.006	29.769	-0.003	-0.003	0.000	0.000	0.000	0.000
401	A	409	ASP	-1	-0.764	-0.872	30.562	-0.160	-0.160	0.000	0.000	0.000	0.000
402	A	410	HIS	0	0.033	0.021	32.892	-0.004	-0.004	0.000	0.000	0.000	0.000
403	A	411	ARG	1	0.850	0.929	35.649	0.158	0.158	0.000	0.000	0.000	0.000
404	A	412	VAL	0	-0.037	-0.004	34.671	0.007	0.007	0.000	0.000	0.000	0.000
405	A	413	TRP	0	0.067	0.022	31.781	0.004	0.004	0.000	0.000	0.000	0.000
406	A	414	LEU	0	-0.020	0.020	38.553	0.008	0.008	0.000	0.000	0.000	0.000
407	A	415	ASN	0	-0.016	-0.032	40.881	0.001	0.001	0.000	0.000	0.000	0.000
408	A	416	GLU	-1	-0.891	-0.949	43.737	-0.072	-0.072	0.000	0.000	0.000	0.000
409	A	417	LYS	1	0.831	0.900	45.131	0.080	0.080	0.000	0.000	0.000	0.000
410	A	418	THR	0	-0.065	-0.042	42.123	0.004	0.004	0.000	0.000	0.000	0.000
411	A	419	LEU	0	0.025	0.021	45.328	0.000	0.000	0.000	0.000	0.000	0.000
412	A	420	ASP	-1	-0.753	-0.843	47.389	-0.054	-0.054	0.000	0.000	0.000	0.000
413	A	421	TYR	0	-0.017	-0.027	41.060	0.000	0.000	0.000	0.000	0.000	0.000
414	A	422	TRP	0	0.017	-0.015	38.357	0.001	0.001	0.000	0.000	0.000	0.000
415	A	423	GLU	-1	-0.946	-0.944	44.944	-0.056	-0.056	0.000	0.000	0.000	0.000
416	A	424	LYS	1	0.772	0.838	48.503	0.054	0.054	0.000	0.000	0.000	0.000
417	A	425	VAL	0	-0.003	0.013	42.002	0.003	0.003	0.000	0.000	0.000	0.000
418	A	426	TYR	0	-0.032	-0.025	41.399	0.001	0.001	0.000	0.000	0.000	0.000
419	A	427	ARG	1	0.918	0.968	46.329	0.046	0.046	0.000	0.000	0.000	0.000
420	A	428	ALA	0	-0.019	-0.018	46.975	0.003	0.003	0.000	0.000	0.000	0.000
421	A	429	GLU	-1	-0.769	-0.899	41.474	-0.071	-0.071	0.000	0.000	0.000	0.000
422	A	430	GLY	0	-0.014	-0.001	45.720	0.002	0.002	0.000	0.000	0.000	0.000
423	A	431	ALA	0	-0.031	-0.017	48.375	0.003	0.003	0.000	0.000	0.000	0.000
424	A	432	MET	0	-0.012	0.011	45.501	0.003	0.003	0.000	0.000	0.000	0.000
425	A	433	ARG	1	0.851	0.920	45.390	0.056	0.056	0.000	0.000	0.000	0.000
426	A	434	GLU	-1	-0.817	-0.889	47.566	-0.033	-0.033	0.000	0.000	0.000	0.000
427	A	435	ALA	0	-0.030	-0.027	50.827	0.003	0.003	0.000	0.000	0.000	0.000
428	A	436	ALA	0	-0.017	-0.004	47.553	0.003	0.003	0.000	0.000	0.000	0.000
429	A	437	ARG	0	-0.055	-0.022	46.786	0.000	0.000	0.000	0.000	0.000	0.000
430	A	438	ARG	1	0.777	0.863	51.183	0.033	0.033	0.000	0.000	0.000	0.000
431	A	439	GLY	0	0.019	0.023	53.069	0.002	0.002	0.000	0.000	0.000	0.000
432	A	440	VAL	0	-0.042	-0.024	53.855	0.002	0.002	0.000	0.000	0.000	0.000
433	A	441	LEU	0	-0.032	-0.001	54.175	0.001	0.001	0.000	0.000	0.000	0.000
434	A	442	PRO	0	0.038	0.009	54.928	0.001	0.001	0.000	0.000	0.000	0.000
435	A	443	GLU	-1	-0.810	-0.889	49.603	-0.011	-0.011	0.000	0.000	0.000	0.000
436	A	444	GLY	0	0.051	0.018	50.521	-0.001	-0.001	0.000	0.000	0.000	0.000
437	A	445	VAL	0	0.022	0.009	50.686	-0.001	-0.001	0.000	0.000	0.000	0.000
438	A	446	LEU	0	0.010	0.009	49.348	-0.002	-0.002	0.000	0.000	0.000	0.000
439	A	447	ARG	1	0.797	0.870	44.762	0.010	0.010	0.000	0.000	0.000	0.000
440	A	448	GLN	0	0.036	0.032	46.226	-0.001	-0.001	0.000	0.000	0.000	0.000
441	A	449	ALA	0	0.024	0.014	47.617	-0.002	-0.002	0.000	0.000	0.000	0.000
442	A	450	MET	0	0.030	0.015	40.790	-0.002	-0.002	0.000	0.000	0.000	0.000
443	A	451	ARG	1	0.795	0.900	43.055	0.016	0.016	0.000	0.000	0.000	0.000
444	A	452	GLH	0	-0.047	-0.053	43.617	-0.004	-0.004	0.000	0.000	0.000	0.000
445	A	453	LEU	0	-0.007	0.009	42.951	-0.002	-0.002	0.000	0.000	0.000	0.000
446	A	454	LEU	0	0.002	-0.001	38.264	-0.004	-0.004	0.000	0.000	0.000	0.000
447	A	455	LEU	0	-0.026	0.008	40.169	-0.005	-0.005	0.000	0.000	0.000	0.000
448	A	456	LEU	0	-0.011	0.008	41.713	-0.003	-0.003	0.000	0.000	0.000	0.000
449	A	457	GLU	-1	-0.808	-0.914	39.019	-0.069	-0.069	0.000	0.000	0.000	0.000
450	A	458	ALA	0	-0.009	0.017	37.465	-0.006	-0.006	0.000	0.000	0.000	0.000
451	A	459	SER	0	0.019	0.006	34.086	0.003	0.003	0.000	0.000	0.000	0.000
452	A	460	ASP	-1	-0.784	-0.915	35.571	-0.086	-0.086	0.000	0.000	0.000	0.000
453	A	461	TRP	0	-0.032	-0.019	37.757	0.001	0.001	0.000	0.000	0.000	0.000
454	A	462	PRO	0	0.008	0.004	39.007	0.000	0.000	0.000	0.000	0.000	0.000
455	A	463	PHE	0	0.017	0.015	34.084	-0.001	-0.001	0.000	0.000	0.000	0.000
456	A	464	LEU	0	-0.006	-0.002	38.522	-0.001	-0.001	0.000	0.000	0.000	0.000
457	A	465	MET	0	-0.063	-0.016	40.592	0.005	0.005	0.000	0.000	0.000	0.000
458	A	466	GLU	-1	-0.819	-0.863	38.878	-0.109	-0.109	0.000	0.000	0.000	0.000
459	A	467	THR	0	-0.025	-0.011	36.780	0.002	0.002	0.000	0.000	0.000	0.000
460	A	468	GLY	0	-0.029	-0.007	40.006	0.001	0.001	0.000	0.000	0.000	0.000
461	A	469	GLN	0	-0.052	-0.030	36.090	-0.001	-0.001	0.000	0.000	0.000	0.000
462	A	470	ALA	0	0.012	-0.006	41.379	0.005	0.005	0.000	0.000	0.000	0.000
463	A	471	GLU	-1	-0.765	-0.835	44.124	-0.064	-0.064	0.000	0.000	0.000	0.000
464	A	472	ALA	0	0.009	-0.001	46.041	0.001	0.001	0.000	0.000	0.000	0.000
465	A	473	TYR	0	0.022	0.013	43.704	0.001	0.001	0.000	0.000	0.000	0.000
466	A	474	ALA	0	0.037	0.017	43.372	0.002	0.002	0.000	0.000	0.000	0.000
467	A	475	ARG	1	0.883	0.913	45.126	0.058	0.058	0.000	0.000	0.000	0.000
468	A	476	GLU	-1	-0.935	-0.969	48.032	-0.042	-0.042	0.000	0.000	0.000	0.000
469	A	477	ARG	1	0.759	0.870	43.228	0.045	0.045	0.000	0.000	0.000	0.000
470	A	478	TYR	0	-0.058	-0.061	44.980	0.001	0.001	0.000	0.000	0.000	0.000
471	A	479	GLU	-1	-0.804	-0.881	46.567	-0.047	-0.047	0.000	0.000	0.000	0.000
472	A	480	GLU	-1	-0.765	-0.858	49.890	-0.029	-0.029	0.000	0.000	0.000	0.000
473	A	481	HIS	0	-0.011	0.005	45.227	0.001	0.001	0.000	0.000	0.000	0.000
474	A	482	ALA	0	0.037	0.023	48.294	0.001	0.001	0.000	0.000	0.000	0.000
475	A	483	ARG	1	0.857	0.919	49.774	0.031	0.031	0.000	0.000	0.000	0.000
476	A	484	ALA	0	-0.047	-0.027	50.430	0.002	0.002	0.000	0.000	0.000	0.000
477	A	485	PHE	0	0.003	-0.006	48.044	0.002	0.002	0.000	0.000	0.000	0.000
478	A	486	PHE	0	-0.007	-0.020	50.854	0.002	0.002	0.000	0.000	0.000	0.000
479	A	487	HIS	0	-0.069	-0.033	53.941	0.000	0.000	0.000	0.000	0.000	0.000
480	A	488	LEU	0	-0.006	-0.005	51.126	0.002	0.002	0.000	0.000	0.000	0.000
481	A	489	LEU	0	-0.058	-0.021	51.238	0.001	0.001	0.000	0.000	0.000	0.000
482	A	490	LYS	1	0.891	0.949	55.279	0.028	0.028	0.000	0.000	0.000	0.000
483	A	491	GLY	0	-0.022	-0.018	58.243	0.001	0.001	0.000	0.000	0.000	0.000
484	A	492	ALA	0	-0.014	0.022	57.318	0.000	0.000	0.000	0.000	0.000	0.000
485	A	493	SER	0	-0.053	-0.054	59.355	0.001	0.001	0.000	0.000	0.000	0.000
486	A	494	PRO	0	0.036	-0.003	58.855	0.000	0.000	0.000	0.000	0.000	0.000
487	A	495	GLU	-1	-0.802	-0.904	57.939	-0.011	-0.011	0.000	0.000	0.000	0.000
488	A	496	GLU	-1	-0.857	-0.895	57.745	-0.021	-0.021	0.000	0.000	0.000	0.000
489	A	497	LEU	0	-0.015	-0.003	52.373	-0.001	-0.001	0.000	0.000	0.000	0.000
490	A	498	ARG	1	0.899	0.946	53.288	0.009	0.009	0.000	0.000	0.000	0.000
491	A	499	ALA	0	-0.023	0.000	53.271	0.000	0.000	0.000	0.000	0.000	0.000
492	A	500	LEU	0	-0.022	-0.015	50.991	-0.001	-0.001	0.000	0.000	0.000	0.000
493	A	501	GLU	-1	-0.945	-0.977	49.148	-0.014	-0.014	0.000	0.000	0.000	0.000
494	A	502	GLU	-1	-0.899	-0.927	48.321	-0.009	-0.009	0.000	0.000	0.000	0.000
495	A	503	ARG	1	0.752	0.854	48.461	0.029	0.029	0.000	0.000	0.000	0.000
496	A	504	ASP	-1	-0.772	-0.823	45.514	-0.033	-0.033	0.000	0.000	0.000	0.000
497	A	505	ASN	0	0.043	0.015	43.696	-0.003	-0.003	0.000	0.000	0.000	0.000
498	A	506	PRO	0	-0.003	0.019	39.547	0.002	0.002	0.000	0.000	0.000	0.000
499	A	507	PHE	0	0.013	-0.021	35.730	-0.002	-0.002	0.000	0.000	0.000	0.000
500	A	508	PRO	0	0.031	0.021	39.861	-0.001	-0.001	0.000	0.000	0.000	0.000
501	A	509	GLU	-1	-0.910	-0.968	39.830	0.002	0.002	0.000	0.000	0.000	0.000
502	A	510	ALA	0	-0.005	0.009	40.916	-0.002	-0.002	0.000	0.000	0.000	0.000
503	A	511	ASP	-1	-0.773	-0.864	40.842	-0.019	-0.019	0.000	0.000	0.000	0.000
504	A	512	PRO	0	0.067	0.008	42.297	-0.004	-0.004	0.000	0.000	0.000	0.000
505	A	513	ARG	1	0.855	0.900	42.435	0.014	0.014	0.000	0.000	0.000	0.000
506	A	514	LEU	0	-0.042	-0.011	37.871	-0.002	-0.002	0.000	0.000	0.000	0.000
507	A	515	TYR	0	0.012	-0.005	40.960	-0.003	-0.003	0.000	0.000	0.000	0.000
508	A	516	LEU	0	-0.027	-0.006	43.384	-0.001	-0.001	0.000	0.000	0.000	0.000
509	A	517	PHE	0	-0.039	-0.016	39.219	-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:1:MET)