FMO DATABASE

FMODB ID: 3778L

Calculation Name: 1M53-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1M53

Chain ID: A

ChEMBL ID:

UniProt ID: Q8KR84

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	556
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-13545043.691598
FMO2-HF: Nuclear repulsion	13315967.445759
FMO2-HF: Total energy	-229076.245838
FMO2-MP2: Total energy	-229751.834921

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:43:GLU)

Summations of interaction energy for fragment #1(A:43:GLU)

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.
-93.852	-84.156	3.373	-4.562	-8.505	0.029

Interaction energy analysis for fragmet #1(A:43:GLU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.914 / q_NPA : -0.969

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	45	PRO	0	0.098	0.059	2.495	-12.473	-7.948	0.865	-2.063	-3.327	0.014
4	A	46	ALA	0	-0.007	-0.004	4.121	-5.092	-4.961	0.002	-0.027	-0.106	0.000
5	A	47	TRP	0	0.051	0.024	7.659	-0.025	-0.025	0.000	0.000	0.000	0.000
6	A	48	TRP	0	-0.005	-0.006	9.829	0.216	0.216	0.000	0.000	0.000	0.000
7	A	49	LYS	1	0.821	0.936	4.625	-40.115	-39.993	-0.001	-0.019	-0.101	0.000
8	A	50	GLU	-1	-0.779	-0.885	6.159	38.750	38.750	0.000	0.000	0.000	0.000
9	A	51	ALA	0	-0.010	0.004	9.332	-1.359	-1.359	0.000	0.000	0.000	0.000
10	A	52	VAL	0	0.004	0.008	13.057	0.198	0.198	0.000	0.000	0.000	0.000
11	A	53	PHE	0	-0.014	-0.015	14.070	-0.706	-0.706	0.000	0.000	0.000	0.000
12	A	54	TYR	0	-0.014	-0.032	18.300	-0.273	-0.273	0.000	0.000	0.000	0.000
13	A	55	GLN	0	-0.024	-0.014	22.066	-0.157	-0.157	0.000	0.000	0.000	0.000
14	A	56	ILE	0	0.003	0.004	24.740	-0.226	-0.226	0.000	0.000	0.000	0.000
15	A	57	TYR	0	0.083	0.029	28.262	-0.053	-0.053	0.000	0.000	0.000	0.000
16	A	58	PRO	0	-0.022	-0.018	30.985	-0.230	-0.230	0.000	0.000	0.000	0.000
17	A	59	ARG	1	0.900	0.952	33.324	-7.880	-7.880	0.000	0.000	0.000	0.000
18	A	60	SER	0	-0.025	-0.013	34.893	-0.311	-0.311	0.000	0.000	0.000	0.000
19	A	61	PHE	0	0.023	0.023	29.774	0.135	0.135	0.000	0.000	0.000	0.000
20	A	62	LYS	1	0.823	0.889	34.115	-8.146	-8.146	0.000	0.000	0.000	0.000
21	A	63	ASP	-1	-0.712	-0.790	36.739	7.427	7.427	0.000	0.000	0.000	0.000
22	A	64	THR	0	-0.074	-0.066	38.815	-0.029	-0.029	0.000	0.000	0.000	0.000
23	A	65	ASN	0	-0.095	-0.076	41.615	-0.249	-0.249	0.000	0.000	0.000	0.000
24	A	66	ASP	-1	-0.823	-0.884	44.314	6.767	6.767	0.000	0.000	0.000	0.000
25	A	67	ASP	-1	-0.849	-0.922	44.002	7.031	7.031	0.000	0.000	0.000	0.000
26	A	68	GLY	0	-0.013	0.010	44.514	-0.092	-0.092	0.000	0.000	0.000	0.000
27	A	69	ILE	0	-0.057	-0.043	39.741	0.168	0.168	0.000	0.000	0.000	0.000
28	A	70	GLY	0	-0.022	-0.007	37.179	-0.013	-0.013	0.000	0.000	0.000	0.000
29	A	71	ASP	-1	-0.772	-0.873	36.999	8.199	8.199	0.000	0.000	0.000	0.000
30	A	72	ILE	0	-0.014	-0.029	32.749	0.269	0.269	0.000	0.000	0.000	0.000
31	A	73	ARG	1	0.830	0.894	33.954	-7.620	-7.620	0.000	0.000	0.000	0.000
32	A	74	GLY	0	0.037	0.023	35.745	0.086	0.086	0.000	0.000	0.000	0.000
33	A	75	ILE	0	-0.053	-0.038	29.292	0.221	0.221	0.000	0.000	0.000	0.000
34	A	76	ILE	0	-0.022	-0.016	31.252	0.271	0.271	0.000	0.000	0.000	0.000
35	A	77	GLU	-1	-0.836	-0.890	32.475	8.507	8.507	0.000	0.000	0.000	0.000
36	A	78	LYS	1	0.830	0.920	31.212	-8.885	-8.885	0.000	0.000	0.000	0.000
37	A	79	LEU	0	0.004	0.007	26.807	0.400	0.400	0.000	0.000	0.000	0.000
38	A	80	ASP	-1	-0.789	-0.867	27.254	10.968	10.968	0.000	0.000	0.000	0.000
39	A	81	TYR	0	-0.009	-0.011	28.443	0.191	0.191	0.000	0.000	0.000	0.000
40	A	82	LEU	0	0.007	-0.002	24.966	0.382	0.382	0.000	0.000	0.000	0.000
41	A	83	LYS	1	0.815	0.888	18.848	-15.283	-15.283	0.000	0.000	0.000	0.000
42	A	84	SER	0	-0.033	-0.001	23.968	0.517	0.517	0.000	0.000	0.000	0.000
43	A	85	LEU	0	-0.043	-0.027	23.143	0.249	0.249	0.000	0.000	0.000	0.000
44	A	86	GLY	0	0.069	0.027	20.912	0.472	0.472	0.000	0.000	0.000	0.000
45	A	87	ILE	0	-0.058	-0.012	19.659	0.880	0.880	0.000	0.000	0.000	0.000
46	A	88	ASP	-1	-0.776	-0.880	15.768	18.701	18.701	0.000	0.000	0.000	0.000
47	A	89	ALA	0	-0.042	-0.024	17.667	-0.100	-0.100	0.000	0.000	0.000	0.000
48	A	90	ILE	0	0.039	0.013	19.408	-0.112	-0.112	0.000	0.000	0.000	0.000
49	A	91	TRP	0	-0.046	-0.022	21.884	0.102	0.102	0.000	0.000	0.000	0.000
50	A	92	ILE	0	0.006	0.010	23.419	-0.317	-0.317	0.000	0.000	0.000	0.000
51	A	93	ASN	0	-0.003	-0.028	27.188	0.100	0.100	0.000	0.000	0.000	0.000
52	A	94	PRO	0	-0.073	-0.031	29.196	-0.085	-0.085	0.000	0.000	0.000	0.000
53	A	95	HIS	1	0.936	0.979	29.543	-10.200	-10.200	0.000	0.000	0.000	0.000
54	A	96	TYR	0	-0.067	-0.054	29.213	-0.111	-0.111	0.000	0.000	0.000	0.000
55	A	97	ASP	-1	-0.809	-0.879	35.695	7.306	7.306	0.000	0.000	0.000	0.000
56	A	98	SER	0	0.038	-0.004	38.285	0.128	0.128	0.000	0.000	0.000	0.000
57	A	99	PRO	0	-0.042	-0.013	40.414	-0.075	-0.075	0.000	0.000	0.000	0.000
58	A	100	ASN	0	0.006	-0.001	39.204	0.085	0.085	0.000	0.000	0.000	0.000
59	A	101	THR	0	-0.034	-0.019	41.055	-0.012	-0.012	0.000	0.000	0.000	0.000
60	A	102	ASP	-1	-0.825	-0.926	36.192	8.517	8.517	0.000	0.000	0.000	0.000
61	A	103	ASN	0	-0.051	-0.029	36.620	0.158	0.158	0.000	0.000	0.000	0.000
62	A	104	GLY	0	0.093	0.045	35.633	0.221	0.221	0.000	0.000	0.000	0.000
63	A	105	TYR	0	-0.074	-0.047	28.834	0.132	0.132	0.000	0.000	0.000	0.000
64	A	106	ASP	-1	-0.790	-0.902	34.921	7.792	7.792	0.000	0.000	0.000	0.000
65	A	107	ILE	0	0.027	0.041	32.991	-0.188	-0.188	0.000	0.000	0.000	0.000
66	A	108	SER	0	-0.019	-0.054	37.638	-0.048	-0.048	0.000	0.000	0.000	0.000
67	A	109	ASN	0	0.005	-0.016	39.317	0.071	0.071	0.000	0.000	0.000	0.000
68	A	110	TYR	0	0.026	-0.023	33.032	-0.017	-0.017	0.000	0.000	0.000	0.000
69	A	111	ARG	1	0.845	0.929	34.336	-8.348	-8.348	0.000	0.000	0.000	0.000
70	A	112	GLN	0	-0.037	-0.007	36.494	-0.089	-0.089	0.000	0.000	0.000	0.000
71	A	113	ILE	0	-0.012	-0.006	34.495	0.195	0.195	0.000	0.000	0.000	0.000
72	A	114	MET	0	-0.044	0.018	36.278	-0.244	-0.244	0.000	0.000	0.000	0.000
73	A	115	LYS	1	0.992	0.990	38.694	-6.618	-6.618	0.000	0.000	0.000	0.000
74	A	116	GLU	-1	-0.776	-0.884	40.593	7.471	7.471	0.000	0.000	0.000	0.000
75	A	117	TYR	0	-0.008	-0.007	34.243	0.146	0.146	0.000	0.000	0.000	0.000
76	A	118	GLY	0	0.035	0.031	37.514	0.171	0.171	0.000	0.000	0.000	0.000
77	A	119	THR	0	-0.050	-0.058	38.875	-0.104	-0.104	0.000	0.000	0.000	0.000
78	A	120	MET	0	0.000	-0.013	35.430	0.330	0.330	0.000	0.000	0.000	0.000
79	A	121	GLU	-1	-0.856	-0.899	35.915	7.904	7.904	0.000	0.000	0.000	0.000
80	A	122	ASP	-1	-0.746	-0.838	36.182	8.248	8.248	0.000	0.000	0.000	0.000
81	A	123	PHE	0	0.011	-0.003	28.748	0.315	0.315	0.000	0.000	0.000	0.000
82	A	124	ASP	-1	-0.795	-0.884	31.376	9.648	9.648	0.000	0.000	0.000	0.000
83	A	125	SER	0	0.016	0.011	31.703	0.183	0.183	0.000	0.000	0.000	0.000
84	A	126	LEU	0	0.000	0.004	28.524	0.220	0.220	0.000	0.000	0.000	0.000
85	A	127	VAL	0	-0.020	-0.012	26.321	0.433	0.433	0.000	0.000	0.000	0.000
86	A	128	ALA	0	-0.027	-0.006	27.048	0.436	0.436	0.000	0.000	0.000	0.000
87	A	129	GLU	-1	-0.759	-0.867	28.420	10.174	10.174	0.000	0.000	0.000	0.000
88	A	130	MET	0	0.001	0.017	23.249	0.118	0.118	0.000	0.000	0.000	0.000
89	A	131	LYS	1	0.974	0.995	23.620	-11.638	-11.638	0.000	0.000	0.000	0.000
90	A	132	LYS	1	0.776	0.881	24.228	-9.467	-9.467	0.000	0.000	0.000	0.000
91	A	133	ARG	1	0.752	0.825	24.764	-10.816	-10.816	0.000	0.000	0.000	0.000
92	A	134	ASN	0	-0.054	-0.025	19.560	0.748	0.748	0.000	0.000	0.000	0.000
93	A	135	MET	0	-0.019	0.011	19.419	0.808	0.808	0.000	0.000	0.000	0.000
94	A	136	ARG	1	0.875	0.930	14.533	-18.653	-18.653	0.000	0.000	0.000	0.000
95	A	137	LEU	0	0.030	0.015	20.463	0.000	0.000	0.000	0.000	0.000	0.000
96	A	138	MET	0	-0.035	-0.004	17.945	0.017	0.017	0.000	0.000	0.000	0.000
97	A	139	ILE	0	-0.008	-0.004	22.261	-0.502	-0.502	0.000	0.000	0.000	0.000
98	A	140	ASP	-1	-0.705	-0.831	24.638	11.300	11.300	0.000	0.000	0.000	0.000
99	A	141	VAL	0	-0.001	0.012	25.584	-0.407	-0.407	0.000	0.000	0.000	0.000
100	A	142	VAL	0	0.032	0.012	27.867	0.129	0.129	0.000	0.000	0.000	0.000
101	A	143	ILE	0	0.018	0.026	27.519	-0.315	-0.315	0.000	0.000	0.000	0.000
102	A	144	ASN	0	0.007	0.026	30.861	-0.239	-0.239	0.000	0.000	0.000	0.000
103	A	145	HIS	1	0.821	0.907	32.238	-9.112	-9.112	0.000	0.000	0.000	0.000
104	A	146	THR	0	-0.017	0.018	35.284	0.152	0.152	0.000	0.000	0.000	0.000
105	A	147	SER	0	0.062	0.025	38.013	-0.118	-0.118	0.000	0.000	0.000	0.000
106	A	148	ASP	-1	-0.852	-0.928	40.928	6.690	6.690	0.000	0.000	0.000	0.000
107	A	149	GLN	0	0.000	-0.002	44.059	-0.227	-0.227	0.000	0.000	0.000	0.000
108	A	150	HIS	0	0.045	0.037	38.199	-0.177	-0.177	0.000	0.000	0.000	0.000
109	A	151	PRO	0	0.016	0.008	42.489	-0.127	-0.127	0.000	0.000	0.000	0.000
110	A	152	TRP	0	0.002	0.012	36.188	-0.094	-0.094	0.000	0.000	0.000	0.000
111	A	153	PHE	0	0.006	0.005	43.007	-0.148	-0.148	0.000	0.000	0.000	0.000
112	A	154	ILE	0	0.009	0.001	44.682	-0.162	-0.162	0.000	0.000	0.000	0.000
113	A	155	GLN	0	-0.034	-0.017	46.363	-0.236	-0.236	0.000	0.000	0.000	0.000
114	A	156	SER	0	0.002	0.019	45.060	-0.152	-0.152	0.000	0.000	0.000	0.000
115	A	157	LYS	1	0.862	0.932	47.228	-6.442	-6.442	0.000	0.000	0.000	0.000
116	A	158	SER	0	-0.072	-0.032	49.625	-0.159	-0.159	0.000	0.000	0.000	0.000
117	A	159	ASP	-1	-0.785	-0.907	51.799	5.480	5.480	0.000	0.000	0.000	0.000
118	A	160	LYS	1	0.847	0.941	51.381	-5.590	-5.590	0.000	0.000	0.000	0.000
119	A	161	ASN	0	-0.043	-0.024	51.120	0.085	0.085	0.000	0.000	0.000	0.000
120	A	162	ASN	0	0.024	0.026	48.884	0.132	0.132	0.000	0.000	0.000	0.000
121	A	163	PRO	0	0.030	0.006	47.833	0.102	0.102	0.000	0.000	0.000	0.000
122	A	164	TYR	0	0.017	0.010	42.525	0.098	0.098	0.000	0.000	0.000	0.000
123	A	165	ARG	1	0.796	0.897	44.659	-6.082	-6.082	0.000	0.000	0.000	0.000
124	A	166	ASP	-1	-0.869	-0.938	42.544	6.858	6.858	0.000	0.000	0.000	0.000
125	A	167	TYR	0	-0.051	-0.051	39.527	0.127	0.127	0.000	0.000	0.000	0.000
126	A	168	TYR	0	-0.005	-0.021	39.614	0.168	0.168	0.000	0.000	0.000	0.000
127	A	169	PHE	0	-0.022	0.003	36.580	-0.166	-0.166	0.000	0.000	0.000	0.000
128	A	170	TRP	0	0.007	0.005	42.149	-0.123	-0.123	0.000	0.000	0.000	0.000
129	A	171	ARG	1	0.913	0.947	42.170	-6.867	-6.867	0.000	0.000	0.000	0.000
130	A	172	ASP	-1	-0.775	-0.885	47.483	5.858	5.858	0.000	0.000	0.000	0.000
131	A	173	GLY	0	0.000	0.001	50.191	0.091	0.091	0.000	0.000	0.000	0.000
132	A	174	LYS	1	0.836	0.904	51.732	-5.630	-5.630	0.000	0.000	0.000	0.000
133	A	175	ASP	-1	-0.770	-0.865	53.680	5.406	5.406	0.000	0.000	0.000	0.000
134	A	176	ASN	0	-0.037	-0.019	55.567	-0.017	-0.017	0.000	0.000	0.000	0.000
135	A	177	GLN	0	-0.012	-0.012	52.108	0.008	0.008	0.000	0.000	0.000	0.000
136	A	178	PRO	0	0.003	0.009	47.810	-0.030	-0.030	0.000	0.000	0.000	0.000
137	A	179	PRO	0	-0.019	-0.012	46.066	-0.039	-0.039	0.000	0.000	0.000	0.000
138	A	180	ASN	0	-0.023	0.010	41.936	-0.001	-0.001	0.000	0.000	0.000	0.000
139	A	181	ASN	0	0.013	-0.001	43.533	0.048	0.048	0.000	0.000	0.000	0.000
140	A	182	TYR	0	0.009	0.001	39.127	0.157	0.157	0.000	0.000	0.000	0.000
141	A	183	PRO	0	0.034	0.033	39.648	-0.130	-0.130	0.000	0.000	0.000	0.000
142	A	184	SER	0	-0.022	0.002	39.369	0.242	0.242	0.000	0.000	0.000	0.000
143	A	185	PHE	0	-0.020	-0.023	32.553	-0.001	-0.001	0.000	0.000	0.000	0.000
144	A	186	PHE	0	-0.038	-0.033	35.236	0.015	0.015	0.000	0.000	0.000	0.000
145	A	187	GLY	0	0.039	0.031	40.162	-0.154	-0.154	0.000	0.000	0.000	0.000
146	A	188	GLY	0	-0.007	0.003	43.289	-0.057	-0.057	0.000	0.000	0.000	0.000
147	A	189	SER	0	-0.047	-0.023	43.532	0.145	0.145	0.000	0.000	0.000	0.000
148	A	190	ALA	0	0.031	0.008	40.415	0.006	0.006	0.000	0.000	0.000	0.000
149	A	191	TRP	0	0.021	-0.008	42.256	0.019	0.019	0.000	0.000	0.000	0.000
150	A	192	GLN	0	0.007	0.006	45.326	-0.021	-0.021	0.000	0.000	0.000	0.000
151	A	193	LYS	1	0.883	0.962	47.955	-5.600	-5.600	0.000	0.000	0.000	0.000
152	A	194	ASP	-1	-0.768	-0.845	51.088	5.839	5.839	0.000	0.000	0.000	0.000
153	A	195	ALA	0	-0.011	-0.012	52.523	-0.066	-0.066	0.000	0.000	0.000	0.000
154	A	196	LYS	1	0.884	0.945	55.440	-5.612	-5.612	0.000	0.000	0.000	0.000
155	A	197	SER	0	-0.029	-0.049	52.893	-0.037	-0.037	0.000	0.000	0.000	0.000
156	A	198	GLY	0	-0.001	-0.004	55.109	-0.018	-0.018	0.000	0.000	0.000	0.000
157	A	199	GLN	0	-0.043	-0.037	49.706	0.051	0.051	0.000	0.000	0.000	0.000
158	A	200	TYR	0	-0.026	-0.025	48.008	-0.074	-0.074	0.000	0.000	0.000	0.000
159	A	201	TYR	0	-0.024	-0.020	43.676	-0.005	-0.005	0.000	0.000	0.000	0.000
160	A	202	LEU	0	0.001	0.000	39.002	-0.020	-0.020	0.000	0.000	0.000	0.000
161	A	203	HIS	1	0.769	0.875	39.688	-7.104	-7.104	0.000	0.000	0.000	0.000
162	A	204	TYR	0	0.023	0.001	34.118	-0.046	-0.046	0.000	0.000	0.000	0.000
163	A	205	PHE	0	0.043	0.039	31.906	0.037	0.037	0.000	0.000	0.000	0.000
164	A	206	ALA	0	0.084	0.059	38.050	-0.232	-0.232	0.000	0.000	0.000	0.000
165	A	207	ARG	1	0.900	0.928	41.285	-6.351	-6.351	0.000	0.000	0.000	0.000
166	A	208	GLN	0	-0.033	0.001	43.344	-0.041	-0.041	0.000	0.000	0.000	0.000
167	A	209	GLN	0	-0.031	-0.032	36.650	-0.009	-0.009	0.000	0.000	0.000	0.000
168	A	210	PRO	0	-0.039	-0.006	39.110	0.079	0.079	0.000	0.000	0.000	0.000
169	A	211	ASP	-1	-0.768	-0.882	35.551	8.560	8.560	0.000	0.000	0.000	0.000
170	A	212	LEU	0	-0.014	-0.007	34.527	-0.215	-0.215	0.000	0.000	0.000	0.000
171	A	213	ASN	0	-0.045	-0.051	35.740	0.293	0.293	0.000	0.000	0.000	0.000
172	A	214	TRP	0	0.002	-0.027	28.217	0.067	0.067	0.000	0.000	0.000	0.000
173	A	215	ASP	-1	-0.769	-0.861	33.727	8.702	8.702	0.000	0.000	0.000	0.000
174	A	216	ASN	0	-0.038	-0.018	35.364	-0.042	-0.042	0.000	0.000	0.000	0.000
175	A	217	PRO	0	0.013	-0.014	34.986	0.136	0.136	0.000	0.000	0.000	0.000
176	A	218	LYS	1	0.946	0.988	35.668	-6.825	-6.825	0.000	0.000	0.000	0.000
177	A	219	VAL	0	0.051	0.033	34.534	0.088	0.088	0.000	0.000	0.000	0.000
178	A	220	ARG	1	0.809	0.903	30.275	-8.863	-8.863	0.000	0.000	0.000	0.000
179	A	221	GLU	-1	-0.786	-0.888	32.356	9.410	9.410	0.000	0.000	0.000	0.000
180	A	222	ASP	-1	-0.832	-0.898	34.182	8.038	8.038	0.000	0.000	0.000	0.000
181	A	223	LEU	0	-0.009	-0.007	31.172	0.133	0.133	0.000	0.000	0.000	0.000
182	A	224	TYR	0	-0.063	-0.059	28.144	0.412	0.412	0.000	0.000	0.000	0.000
183	A	225	ALA	0	-0.001	-0.007	30.529	0.219	0.219	0.000	0.000	0.000	0.000
184	A	226	MET	0	-0.093	-0.013	30.639	-0.014	-0.014	0.000	0.000	0.000	0.000
185	A	227	LEU	0	0.030	-0.009	26.668	0.111	0.111	0.000	0.000	0.000	0.000
186	A	228	ARG	1	0.945	0.971	27.744	-9.819	-9.819	0.000	0.000	0.000	0.000
187	A	229	PHE	0	0.035	0.026	28.802	0.059	0.059	0.000	0.000	0.000	0.000
188	A	230	TRP	0	-0.003	0.001	28.264	-0.096	-0.096	0.000	0.000	0.000	0.000
189	A	231	LEU	0	-0.018	-0.009	23.270	0.169	0.169	0.000	0.000	0.000	0.000
190	A	232	ASP	-1	-0.855	-0.909	26.241	10.559	10.559	0.000	0.000	0.000	0.000
191	A	233	LYS	1	0.775	0.860	28.892	-9.443	-9.443	0.000	0.000	0.000	0.000
192	A	234	GLY	0	0.003	0.006	25.275	-0.040	-0.040	0.000	0.000	0.000	0.000
193	A	235	VAL	0	-0.056	-0.026	24.194	0.387	0.387	0.000	0.000	0.000	0.000
194	A	236	SER	0	0.038	0.007	19.267	0.177	0.177	0.000	0.000	0.000	0.000
195	A	237	GLY	0	0.005	-0.003	18.609	1.098	1.098	0.000	0.000	0.000	0.000
196	A	238	MET	0	-0.062	-0.016	20.013	-0.763	-0.763	0.000	0.000	0.000	0.000
197	A	239	ARG	1	0.798	0.883	20.904	-10.773	-10.773	0.000	0.000	0.000	0.000
198	A	240	PHE	0	-0.025	-0.032	21.516	-0.574	-0.574	0.000	0.000	0.000	0.000
199	A	241	ASP	-1	-0.772	-0.891	24.523	10.272	10.272	0.000	0.000	0.000	0.000
200	A	242	THR	0	0.000	-0.013	26.831	-0.214	-0.214	0.000	0.000	0.000	0.000
201	A	243	VAL	0	-0.001	0.005	22.059	-0.266	-0.266	0.000	0.000	0.000	0.000
202	A	244	ALA	0	-0.032	-0.006	25.019	-0.122	-0.122	0.000	0.000	0.000	0.000
203	A	245	THR	0	0.050	0.030	26.104	-0.204	-0.204	0.000	0.000	0.000	0.000
204	A	246	TYR	0	-0.032	-0.008	26.614	-0.261	-0.261	0.000	0.000	0.000	0.000
205	A	247	SER	0	-0.034	-0.010	29.858	-0.280	-0.280	0.000	0.000	0.000	0.000
206	A	248	LYS	1	0.846	0.911	31.743	-8.621	-8.621	0.000	0.000	0.000	0.000
207	A	249	ILE	0	0.031	0.014	34.332	0.048	0.048	0.000	0.000	0.000	0.000
208	A	250	PRO	0	0.007	-0.008	34.995	-0.205	-0.205	0.000	0.000	0.000	0.000
209	A	251	GLY	0	0.007	0.000	38.187	-0.060	-0.060	0.000	0.000	0.000	0.000
210	A	252	PHE	0	-0.049	-0.016	38.201	-0.172	-0.172	0.000	0.000	0.000	0.000
211	A	253	PRO	0	0.036	0.029	39.245	-0.155	-0.155	0.000	0.000	0.000	0.000
212	A	254	ASN	0	0.032	0.008	41.050	0.088	0.088	0.000	0.000	0.000	0.000
213	A	255	LEU	0	-0.045	-0.009	38.055	0.069	0.069	0.000	0.000	0.000	0.000
214	A	256	THR	0	0.026	-0.015	40.126	-0.164	-0.164	0.000	0.000	0.000	0.000
215	A	257	PRO	0	0.036	-0.008	41.581	0.127	0.127	0.000	0.000	0.000	0.000
216	A	258	GLU	-1	-0.789	-0.872	37.165	7.806	7.806	0.000	0.000	0.000	0.000
217	A	259	GLN	0	0.022	0.008	36.312	-0.038	-0.038	0.000	0.000	0.000	0.000
218	A	260	GLN	0	-0.049	-0.014	37.899	-0.026	-0.026	0.000	0.000	0.000	0.000
219	A	261	LYS	1	0.878	0.932	37.674	-7.599	-7.599	0.000	0.000	0.000	0.000
220	A	262	ASN	0	-0.016	0.002	33.435	0.251	0.251	0.000	0.000	0.000	0.000
221	A	263	PHE	0	0.017	0.002	34.059	0.225	0.225	0.000	0.000	0.000	0.000
222	A	264	ALA	0	0.003	-0.004	31.528	0.104	0.104	0.000	0.000	0.000	0.000
223	A	265	GLU	-1	-0.793	-0.879	28.806	10.108	10.108	0.000	0.000	0.000	0.000
224	A	266	GLN	0	-0.013	0.014	30.615	0.096	0.096	0.000	0.000	0.000	0.000
225	A	267	TYR	0	-0.023	-0.039	32.636	-0.065	-0.065	0.000	0.000	0.000	0.000
226	A	268	THR	0	-0.037	-0.029	27.056	0.202	0.202	0.000	0.000	0.000	0.000
227	A	269	MET	0	-0.061	-0.026	27.983	0.352	0.352	0.000	0.000	0.000	0.000
228	A	270	GLY	0	0.031	0.023	30.219	-0.211	-0.211	0.000	0.000	0.000	0.000
229	A	271	PRO	0	-0.006	-0.011	28.998	0.316	0.316	0.000	0.000	0.000	0.000
230	A	272	ASN	0	-0.053	-0.022	28.561	0.333	0.333	0.000	0.000	0.000	0.000
231	A	273	ILE	0	-0.015	0.005	24.925	0.208	0.208	0.000	0.000	0.000	0.000
232	A	274	HIS	1	0.843	0.894	20.915	-12.203	-12.203	0.000	0.000	0.000	0.000
233	A	275	ARG	1	0.939	0.990	23.482	-9.364	-9.364	0.000	0.000	0.000	0.000
234	A	276	TYR	0	-0.011	-0.060	25.835	0.121	0.121	0.000	0.000	0.000	0.000
235	A	277	ILE	0	0.040	0.036	20.931	0.083	0.083	0.000	0.000	0.000	0.000
236	A	278	GLN	0	-0.001	-0.002	20.118	-0.031	-0.031	0.000	0.000	0.000	0.000
237	A	279	GLU	-1	-0.917	-0.922	22.263	9.739	9.739	0.000	0.000	0.000	0.000
238	A	280	MET	0	0.060	0.029	23.610	-0.167	-0.167	0.000	0.000	0.000	0.000
239	A	281	ASN	0	-0.026	-0.015	17.624	-0.006	-0.006	0.000	0.000	0.000	0.000
240	A	282	ARG	1	0.928	0.975	21.831	-11.755	-11.755	0.000	0.000	0.000	0.000
241	A	283	LYS	1	0.784	0.891	23.620	-9.613	-9.613	0.000	0.000	0.000	0.000
242	A	284	VAL	0	-0.039	-0.014	24.728	-0.365	-0.365	0.000	0.000	0.000	0.000
243	A	285	LEU	0	0.014	0.010	20.174	0.179	0.179	0.000	0.000	0.000	0.000
244	A	286	SER	0	-0.053	-0.038	19.228	0.431	0.431	0.000	0.000	0.000	0.000
245	A	287	ARG	1	0.820	0.904	20.288	-11.372	-11.372	0.000	0.000	0.000	0.000
246	A	288	TYR	0	-0.036	-0.044	21.145	-0.412	-0.412	0.000	0.000	0.000	0.000
247	A	289	ASP	-1	-0.889	-0.928	15.456	19.358	19.358	0.000	0.000	0.000	0.000
248	A	290	VAL	0	-0.014	-0.013	17.523	-0.506	-0.506	0.000	0.000	0.000	0.000
249	A	291	ALA	0	0.008	0.016	15.178	0.567	0.567	0.000	0.000	0.000	0.000
250	A	292	THR	0	-0.034	-0.036	16.142	-1.012	-1.012	0.000	0.000	0.000	0.000
251	A	293	ALA	0	0.026	0.002	16.604	0.848	0.848	0.000	0.000	0.000	0.000
252	A	294	GLY	0	0.039	0.009	18.521	-0.818	-0.818	0.000	0.000	0.000	0.000
253	A	295	GLU	-1	-0.853	-0.914	20.300	11.725	11.725	0.000	0.000	0.000	0.000
254	A	296	ILE	0	-0.052	-0.028	19.154	-0.482	-0.482	0.000	0.000	0.000	0.000
255	A	297	PHE	0	0.029	0.010	23.089	-0.159	-0.159	0.000	0.000	0.000	0.000
256	A	298	GLY	0	0.011	0.007	26.136	-0.223	-0.223	0.000	0.000	0.000	0.000
257	A	299	VAL	0	-0.046	-0.027	22.119	-0.252	-0.252	0.000	0.000	0.000	0.000
258	A	300	PRO	0	0.013	0.022	23.700	0.365	0.365	0.000	0.000	0.000	0.000
259	A	301	LEU	0	0.041	0.016	17.733	0.340	0.340	0.000	0.000	0.000	0.000
260	A	302	ASP	-1	-0.869	-0.926	19.321	12.293	12.293	0.000	0.000	0.000	0.000
261	A	303	ARG	1	0.824	0.904	19.999	-10.409	-10.409	0.000	0.000	0.000	0.000
262	A	304	SER	0	-0.054	-0.039	17.859	0.384	0.384	0.000	0.000	0.000	0.000
263	A	305	SER	0	0.062	0.012	14.135	-0.121	-0.121	0.000	0.000	0.000	0.000
264	A	306	GLN	0	-0.054	-0.026	15.050	0.300	0.300	0.000	0.000	0.000	0.000
265	A	307	PHE	0	0.034	0.007	17.429	-0.086	-0.086	0.000	0.000	0.000	0.000
266	A	308	PHE	0	0.003	0.026	12.232	0.182	0.182	0.000	0.000	0.000	0.000
267	A	309	ASP	-1	-0.785	-0.862	11.238	20.336	20.336	0.000	0.000	0.000	0.000
268	A	310	ARG	1	0.974	0.980	6.700	-29.112	-29.112	0.000	0.000	0.000	0.000
269	A	311	ARG	1	0.813	0.880	10.055	-19.379	-19.379	0.000	0.000	0.000	0.000
270	A	312	ARG	1	0.804	0.886	12.350	-14.942	-14.942	0.000	0.000	0.000	0.000
271	A	313	HIS	0	-0.051	-0.012	14.347	-0.516	-0.516	0.000	0.000	0.000	0.000
272	A	314	GLU	-1	-0.734	-0.831	16.100	12.240	12.240	0.000	0.000	0.000	0.000
273	A	315	LEU	0	0.036	0.018	16.501	-0.422	-0.422	0.000	0.000	0.000	0.000
274	A	316	ASN	0	-0.026	0.018	12.682	-0.410	-0.410	0.000	0.000	0.000	0.000
275	A	317	MET	0	0.003	0.016	12.114	1.802	1.802	0.000	0.000	0.000	0.000
276	A	318	ALA	0	0.005	0.001	14.191	-1.055	-1.055	0.000	0.000	0.000	0.000
277	A	319	PHE	0	0.001	0.025	16.928	0.632	0.632	0.000	0.000	0.000	0.000
278	A	320	MET	0	-0.004	0.002	15.334	-0.574	-0.574	0.000	0.000	0.000	0.000
279	A	321	PHE	0	0.024	-0.007	20.293	-0.155	-0.155	0.000	0.000	0.000	0.000
280	A	322	ASP	-1	-0.868	-0.940	21.914	12.355	12.355	0.000	0.000	0.000	0.000
281	A	323	LEU	0	0.000	-0.001	20.370	-0.341	-0.341	0.000	0.000	0.000	0.000
282	A	324	ILE	0	-0.011	0.005	23.542	-0.402	-0.402	0.000	0.000	0.000	0.000
283	A	325	ARG	1	0.860	0.918	25.712	-10.448	-10.448	0.000	0.000	0.000	0.000
284	A	326	LEU	0	0.003	0.027	26.206	-0.362	-0.362	0.000	0.000	0.000	0.000
285	A	327	ASP	-1	-0.818	-0.897	28.624	9.398	9.398	0.000	0.000	0.000	0.000
286	A	328	ARG	1	0.872	0.932	31.629	-9.428	-9.428	0.000	0.000	0.000	0.000
287	A	329	ASP	-1	-0.790	-0.885	33.644	8.017	8.017	0.000	0.000	0.000	0.000
288	A	330	SER	0	-0.034	-0.014	33.619	0.086	0.086	0.000	0.000	0.000	0.000
289	A	331	ASN	0	-0.082	-0.052	35.504	-0.050	-0.050	0.000	0.000	0.000	0.000
290	A	332	GLU	-1	-0.881	-0.912	38.658	7.005	7.005	0.000	0.000	0.000	0.000
291	A	333	ARG	1	0.830	0.902	33.284	-8.517	-8.517	0.000	0.000	0.000	0.000
292	A	334	TRP	0	0.031	0.014	35.743	0.267	0.267	0.000	0.000	0.000	0.000
293	A	335	ARG	1	0.776	0.863	38.423	-7.022	-7.022	0.000	0.000	0.000	0.000
294	A	336	HIS	0	-0.044	-0.039	34.162	0.148	0.148	0.000	0.000	0.000	0.000
295	A	337	LYS	1	0.863	0.950	32.662	-9.299	-9.299	0.000	0.000	0.000	0.000
296	A	338	SER	0	0.026	-0.005	34.943	0.220	0.220	0.000	0.000	0.000	0.000
297	A	339	TRP	0	-0.029	0.005	27.741	0.212	0.212	0.000	0.000	0.000	0.000
298	A	340	SER	0	0.008	-0.015	30.423	-0.082	-0.082	0.000	0.000	0.000	0.000
299	A	341	LEU	0	0.039	0.014	24.591	0.266	0.266	0.000	0.000	0.000	0.000
300	A	342	SER	0	0.011	-0.003	25.804	0.435	0.435	0.000	0.000	0.000	0.000
301	A	343	GLN	0	0.033	0.022	25.580	0.242	0.242	0.000	0.000	0.000	0.000
302	A	344	PHE	0	0.042	0.020	22.193	0.401	0.401	0.000	0.000	0.000	0.000
303	A	345	ARG	1	0.788	0.879	21.342	-12.170	-12.170	0.000	0.000	0.000	0.000
304	A	346	GLN	0	-0.021	-0.011	20.404	0.679	0.679	0.000	0.000	0.000	0.000
305	A	347	ILE	0	-0.029	-0.007	20.697	0.399	0.399	0.000	0.000	0.000	0.000
306	A	348	ILE	0	0.022	0.015	16.616	0.464	0.464	0.000	0.000	0.000	0.000
307	A	349	SER	0	-0.011	-0.017	16.353	1.051	1.051	0.000	0.000	0.000	0.000
308	A	350	LYS	1	0.883	0.946	16.054	-11.582	-11.582	0.000	0.000	0.000	0.000
309	A	351	MET	0	0.007	0.022	16.007	0.187	0.187	0.000	0.000	0.000	0.000
310	A	352	ASP	-1	-0.804	-0.883	10.813	24.823	24.823	0.000	0.000	0.000	0.000
311	A	353	VAL	0	-0.012	-0.019	11.567	1.222	1.222	0.000	0.000	0.000	0.000
312	A	354	THR	0	-0.043	-0.028	13.041	0.134	0.134	0.000	0.000	0.000	0.000
313	A	355	VAL	0	-0.028	0.000	8.755	-0.101	-0.101	0.000	0.000	0.000	0.000
314	A	356	GLY	0	0.011	0.016	9.510	0.805	0.805	0.000	0.000	0.000	0.000
315	A	357	LYS	1	0.943	0.949	4.876	-24.433	-24.433	0.000	0.000	0.000	0.000
316	A	358	TYR	0	-0.016	-0.018	4.625	2.114	2.118	-0.001	-0.005	0.002	0.000
317	A	359	GLY	0	0.037	0.029	7.246	-0.827	-0.827	0.000	0.000	0.000	0.000
318	A	360	TRP	0	-0.023	-0.035	5.735	3.156	3.156	0.000	0.000	0.000	0.000
319	A	361	ASN	0	0.057	0.018	10.104	-2.217	-2.217	0.000	0.000	0.000	0.000
320	A	362	THR	0	-0.036	-0.022	12.900	1.029	1.029	0.000	0.000	0.000	0.000
321	A	363	PHE	0	0.016	-0.006	15.545	-0.168	-0.168	0.000	0.000	0.000	0.000
322	A	364	PHE	0	-0.013	-0.003	17.240	-0.008	-0.008	0.000	0.000	0.000	0.000
323	A	365	LEU	0	0.010	0.000	20.880	-0.111	-0.111	0.000	0.000	0.000	0.000
324	A	366	ASP	-1	-0.755	-0.850	24.038	10.868	10.868	0.000	0.000	0.000	0.000
325	A	367	ASN	0	0.038	0.018	25.100	0.178	0.178	0.000	0.000	0.000	0.000
326	A	368	HIS	0	0.065	0.041	27.218	-0.098	-0.098	0.000	0.000	0.000	0.000
327	A	369	ASP	-1	-0.805	-0.881	29.546	9.129	9.129	0.000	0.000	0.000	0.000
328	A	370	ASN	0	-0.049	-0.037	27.885	-0.232	-0.232	0.000	0.000	0.000	0.000
329	A	371	PRO	0	0.001	0.028	30.869	-0.058	-0.058	0.000	0.000	0.000	0.000
330	A	372	ARG	1	0.861	0.919	29.946	-9.630	-9.630	0.000	0.000	0.000	0.000
331	A	373	ALA	0	0.000	-0.011	26.294	-0.114	-0.114	0.000	0.000	0.000	0.000
332	A	374	VAL	0	-0.013	-0.009	28.236	-0.040	-0.040	0.000	0.000	0.000	0.000
333	A	375	SER	0	-0.039	-0.057	30.406	-0.071	-0.071	0.000	0.000	0.000	0.000
334	A	376	HIS	1	0.783	0.893	28.560	-10.380	-10.380	0.000	0.000	0.000	0.000
335	A	377	PHE	0	-0.065	-0.033	26.286	0.043	0.043	0.000	0.000	0.000	0.000
336	A	378	GLY	0	0.030	0.019	28.600	0.289	0.289	0.000	0.000	0.000	0.000
337	A	379	ASP	-1	-0.830	-0.883	30.495	8.242	8.242	0.000	0.000	0.000	0.000
338	A	380	ASP	-1	-0.765	-0.861	34.165	8.689	8.689	0.000	0.000	0.000	0.000
339	A	381	ARG	1	0.913	0.958	35.610	-8.279	-8.279	0.000	0.000	0.000	0.000
340	A	382	PRO	0	0.005	-0.017	37.947	0.187	0.187	0.000	0.000	0.000	0.000
341	A	383	GLN	0	-0.041	-0.014	38.896	0.127	0.127	0.000	0.000	0.000	0.000
342	A	384	TRP	0	0.008	-0.004	34.874	0.150	0.150	0.000	0.000	0.000	0.000
343	A	385	ARG	1	0.859	0.945	33.585	-8.555	-8.555	0.000	0.000	0.000	0.000
344	A	386	GLU	-1	-0.806	-0.906	32.089	9.604	9.604	0.000	0.000	0.000	0.000
345	A	387	ALA	0	-0.004	0.006	30.503	0.357	0.357	0.000	0.000	0.000	0.000
346	A	388	SER	0	0.040	0.017	29.223	0.499	0.499	0.000	0.000	0.000	0.000
347	A	389	ALA	0	0.019	0.009	27.775	0.442	0.442	0.000	0.000	0.000	0.000
348	A	390	LYS	1	0.816	0.906	26.151	-9.629	-9.629	0.000	0.000	0.000	0.000
349	A	391	ALA	0	0.019	0.013	24.548	0.622	0.622	0.000	0.000	0.000	0.000
350	A	392	LEU	0	-0.027	-0.024	23.363	0.691	0.691	0.000	0.000	0.000	0.000
351	A	393	ALA	0	0.012	0.030	21.934	0.702	0.702	0.000	0.000	0.000	0.000
352	A	394	THR	0	0.026	-0.015	19.689	0.616	0.616	0.000	0.000	0.000	0.000
353	A	395	ILE	0	-0.038	0.007	18.497	0.940	0.940	0.000	0.000	0.000	0.000
354	A	396	THR	0	-0.040	-0.038	17.220	1.029	1.029	0.000	0.000	0.000	0.000
355	A	397	LEU	0	-0.012	-0.005	15.825	0.901	0.901	0.000	0.000	0.000	0.000
356	A	398	THR	0	0.015	0.005	13.430	1.587	1.587	0.000	0.000	0.000	0.000
357	A	399	GLN	0	0.005	0.008	13.109	0.730	0.730	0.000	0.000	0.000	0.000
358	A	400	ARG	1	0.751	0.869	5.840	-27.819	-27.819	0.000	0.000	0.000	0.000
359	A	401	ALA	0	-0.031	-0.013	9.734	-0.067	-0.067	0.000	0.000	0.000	0.000
360	A	402	THR	0	0.013	-0.002	11.429	1.244	1.244	0.000	0.000	0.000	0.000
361	A	403	PRO	0	-0.012	0.017	13.002	-1.433	-1.433	0.000	0.000	0.000	0.000
362	A	404	PHE	0	-0.021	-0.034	16.139	-0.142	-0.142	0.000	0.000	0.000	0.000
363	A	405	ILE	0	0.007	0.010	19.397	-0.458	-0.458	0.000	0.000	0.000	0.000
364	A	406	TYR	0	-0.028	-0.043	22.339	-0.092	-0.092	0.000	0.000	0.000	0.000
365	A	407	GLN	0	0.053	0.026	25.752	-0.127	-0.127	0.000	0.000	0.000	0.000
366	A	408	GLY	0	0.041	0.010	28.557	-0.400	-0.400	0.000	0.000	0.000	0.000
367	A	409	SER	0	-0.047	-0.060	26.834	-0.356	-0.356	0.000	0.000	0.000	0.000
368	A	410	GLU	-1	-0.730	-0.835	25.834	11.461	11.461	0.000	0.000	0.000	0.000
369	A	411	LEU	0	-0.005	0.004	27.146	0.009	0.009	0.000	0.000	0.000	0.000
370	A	412	GLY	0	-0.006	-0.002	29.595	-0.250	-0.250	0.000	0.000	0.000	0.000
371	A	413	MET	0	-0.074	-0.016	30.995	-0.281	-0.281	0.000	0.000	0.000	0.000
372	A	414	THR	0	-0.016	-0.017	32.465	0.192	0.192	0.000	0.000	0.000	0.000
373	A	415	ASN	0	0.040	0.004	34.767	0.145	0.145	0.000	0.000	0.000	0.000
374	A	416	TYR	0	-0.011	0.005	36.663	-0.093	-0.093	0.000	0.000	0.000	0.000
375	A	417	PRO	0	-0.010	0.006	40.039	-0.049	-0.049	0.000	0.000	0.000	0.000
376	A	418	PHE	0	-0.007	-0.013	39.504	-0.192	-0.192	0.000	0.000	0.000	0.000
377	A	419	ARG	1	0.891	0.926	44.837	-6.412	-6.412	0.000	0.000	0.000	0.000
378	A	420	GLN	0	-0.030	-0.038	48.495	-0.092	-0.092	0.000	0.000	0.000	0.000
379	A	421	LEU	0	0.051	0.020	45.815	0.093	0.093	0.000	0.000	0.000	0.000
380	A	422	ASN	0	-0.015	0.002	47.237	0.163	0.163	0.000	0.000	0.000	0.000
381	A	423	GLU	-1	-0.787	-0.862	45.909	6.663	6.663	0.000	0.000	0.000	0.000
382	A	424	PHE	0	0.008	0.019	40.750	0.148	0.148	0.000	0.000	0.000	0.000
383	A	425	ASP	-1	-0.813	-0.911	41.637	6.993	6.993	0.000	0.000	0.000	0.000
384	A	426	ASP	-1	-0.818	-0.910	38.471	8.086	8.086	0.000	0.000	0.000	0.000
385	A	427	ILE	0	0.016	-0.005	38.875	-0.171	-0.171	0.000	0.000	0.000	0.000
386	A	428	GLU	-1	-0.833	-0.874	35.396	8.551	8.551	0.000	0.000	0.000	0.000
387	A	429	VAL	0	-0.014	-0.006	39.576	-0.138	-0.138	0.000	0.000	0.000	0.000
388	A	430	LYS	1	0.851	0.914	41.732	-7.086	-7.086	0.000	0.000	0.000	0.000
389	A	431	GLY	0	0.047	0.025	42.963	-0.172	-0.172	0.000	0.000	0.000	0.000
390	A	432	PHE	0	-0.006	-0.024	37.121	-0.125	-0.125	0.000	0.000	0.000	0.000
391	A	433	TRP	0	0.043	0.023	43.392	-0.139	-0.139	0.000	0.000	0.000	0.000
392	A	434	GLN	0	-0.054	-0.029	46.791	-0.088	-0.088	0.000	0.000	0.000	0.000
393	A	435	ASP	-1	-0.791	-0.900	43.740	6.795	6.795	0.000	0.000	0.000	0.000
394	A	436	TYR	0	-0.128	-0.054	40.945	-0.036	-0.036	0.000	0.000	0.000	0.000
395	A	437	VAL	0	0.027	0.025	46.913	-0.061	-0.061	0.000	0.000	0.000	0.000
396	A	438	GLN	0	-0.009	-0.005	49.743	-0.065	-0.065	0.000	0.000	0.000	0.000
397	A	439	SER	0	-0.069	-0.047	48.592	-0.124	-0.124	0.000	0.000	0.000	0.000
398	A	440	GLY	0	-0.003	-0.002	51.736	-0.042	-0.042	0.000	0.000	0.000	0.000
399	A	441	LYS	1	0.829	0.924	45.584	-6.633	-6.633	0.000	0.000	0.000	0.000
400	A	442	VAL	0	-0.009	0.010	45.842	0.052	0.052	0.000	0.000	0.000	0.000
401	A	443	THR	0	0.025	0.017	48.791	-0.072	-0.072	0.000	0.000	0.000	0.000
402	A	444	ALA	0	0.054	0.007	49.112	0.123	0.123	0.000	0.000	0.000	0.000
403	A	445	THR	0	-0.006	0.001	49.046	0.079	0.079	0.000	0.000	0.000	0.000
404	A	446	GLU	-1	-0.748	-0.855	44.847	6.960	6.960	0.000	0.000	0.000	0.000
405	A	447	PHE	0	0.002	0.015	43.126	0.178	0.178	0.000	0.000	0.000	0.000
406	A	448	LEU	0	-0.007	-0.003	43.995	0.169	0.169	0.000	0.000	0.000	0.000
407	A	449	ASP	-1	-0.856	-0.930	43.907	6.887	6.887	0.000	0.000	0.000	0.000
408	A	450	ASN	0	-0.052	-0.031	40.718	0.355	0.355	0.000	0.000	0.000	0.000
409	A	451	VAL	0	0.001	0.002	39.613	0.225	0.225	0.000	0.000	0.000	0.000
410	A	452	ARG	1	0.783	0.875	39.492	-6.629	-6.629	0.000	0.000	0.000	0.000
411	A	453	LEU	0	0.007	0.016	37.020	0.170	0.170	0.000	0.000	0.000	0.000
412	A	454	THR	0	-0.063	-0.049	35.041	0.291	0.291	0.000	0.000	0.000	0.000
413	A	455	SER	0	-0.036	-0.039	35.185	0.197	0.197	0.000	0.000	0.000	0.000
414	A	456	ARG	1	0.808	0.891	33.694	-8.575	-8.575	0.000	0.000	0.000	0.000
415	A	457	ASP	-1	-0.759	-0.895	34.614	8.066	8.066	0.000	0.000	0.000	0.000
416	A	458	ASN	0	-0.085	-0.038	34.933	-0.142	-0.142	0.000	0.000	0.000	0.000
417	A	459	SER	0	0.012	0.008	31.273	0.124	0.124	0.000	0.000	0.000	0.000
418	A	460	ARG	1	0.838	0.934	33.245	-8.768	-8.768	0.000	0.000	0.000	0.000
419	A	461	THR	0	-0.014	0.014	35.441	-0.168	-0.168	0.000	0.000	0.000	0.000
420	A	462	PRO	0	-0.056	-0.024	35.947	0.261	0.261	0.000	0.000	0.000	0.000
421	A	463	PHE	0	-0.013	-0.002	30.141	-0.021	-0.021	0.000	0.000	0.000	0.000
422	A	464	GLN	0	-0.024	-0.014	35.260	-0.316	-0.316	0.000	0.000	0.000	0.000
423	A	465	TRP	0	0.019	-0.003	31.365	0.216	0.216	0.000	0.000	0.000	0.000
424	A	466	ASN	0	-0.015	-0.012	37.010	0.014	0.014	0.000	0.000	0.000	0.000
425	A	467	ASP	-1	-0.890	-0.955	39.946	7.406	7.406	0.000	0.000	0.000	0.000
426	A	468	THR	0	-0.028	-0.023	43.253	-0.247	-0.247	0.000	0.000	0.000	0.000
427	A	469	LEU	0	0.031	-0.002	45.055	0.040	0.040	0.000	0.000	0.000	0.000
428	A	470	ASN	0	-0.062	-0.044	43.867	0.063	0.063	0.000	0.000	0.000	0.000
429	A	471	ALA	0	0.052	0.031	40.145	0.192	0.192	0.000	0.000	0.000	0.000
430	A	472	GLY	0	0.048	0.036	40.072	0.236	0.236	0.000	0.000	0.000	0.000
431	A	473	PHE	0	-0.106	-0.047	37.574	0.115	0.115	0.000	0.000	0.000	0.000
432	A	474	THR	0	-0.011	-0.043	40.158	0.009	0.009	0.000	0.000	0.000	0.000
433	A	475	ARG	1	0.837	0.896	43.328	-6.996	-6.996	0.000	0.000	0.000	0.000
434	A	476	GLY	0	0.040	0.043	46.511	-0.178	-0.178	0.000	0.000	0.000	0.000
435	A	477	LYS	1	0.917	0.949	48.021	-6.314	-6.314	0.000	0.000	0.000	0.000
436	A	478	PRO	0	-0.025	-0.008	42.885	0.039	0.039	0.000	0.000	0.000	0.000
437	A	479	TRP	0	-0.034	-0.021	38.144	-0.183	-0.183	0.000	0.000	0.000	0.000
438	A	480	PHE	0	-0.015	0.000	39.438	-0.065	-0.065	0.000	0.000	0.000	0.000
439	A	481	HIS	1	0.785	0.890	41.378	-7.385	-7.385	0.000	0.000	0.000	0.000
440	A	482	ILE	0	0.076	0.038	40.012	0.161	0.161	0.000	0.000	0.000	0.000
441	A	483	ASN	0	0.022	0.012	38.491	-0.399	-0.399	0.000	0.000	0.000	0.000
442	A	484	PRO	0	0.018	-0.004	41.366	0.035	0.035	0.000	0.000	0.000	0.000
443	A	485	ASN	0	-0.020	-0.006	38.432	-0.032	-0.032	0.000	0.000	0.000	0.000
444	A	486	TYR	0	0.006	0.011	39.646	0.090	0.090	0.000	0.000	0.000	0.000
445	A	487	VAL	0	-0.004	0.002	40.568	0.099	0.099	0.000	0.000	0.000	0.000
446	A	488	GLU	-1	-0.895	-0.910	38.846	8.084	8.084	0.000	0.000	0.000	0.000
447	A	489	ILE	0	-0.063	-0.028	34.735	0.173	0.173	0.000	0.000	0.000	0.000
448	A	490	ASN	0	0.043	0.004	36.255	0.018	0.018	0.000	0.000	0.000	0.000
449	A	491	ALA	0	0.055	0.023	33.050	0.088	0.088	0.000	0.000	0.000	0.000
450	A	492	GLU	-1	-0.872	-0.920	34.322	8.121	8.121	0.000	0.000	0.000	0.000
451	A	493	ARG	1	0.860	0.921	36.954	-8.206	-8.206	0.000	0.000	0.000	0.000
452	A	494	GLU	-1	-0.824	-0.937	32.105	9.864	9.864	0.000	0.000	0.000	0.000
453	A	495	GLU	-1	-0.831	-0.906	30.836	10.664	10.664	0.000	0.000	0.000	0.000
454	A	496	THR	0	-0.056	-0.018	32.957	0.102	0.102	0.000	0.000	0.000	0.000
455	A	497	ARG	1	0.926	0.976	34.161	-8.414	-8.414	0.000	0.000	0.000	0.000
456	A	498	GLU	-1	-0.796	-0.880	29.571	11.201	11.201	0.000	0.000	0.000	0.000
457	A	499	ASP	-1	-0.936	-0.967	30.214	9.541	9.541	0.000	0.000	0.000	0.000
458	A	500	SER	0	-0.010	-0.005	31.116	0.193	0.193	0.000	0.000	0.000	0.000
459	A	501	VAL	0	-0.033	-0.026	28.028	0.392	0.392	0.000	0.000	0.000	0.000
460	A	502	LEU	0	0.008	0.020	27.274	0.567	0.567	0.000	0.000	0.000	0.000
461	A	503	ASN	0	0.029	-0.017	26.550	0.807	0.807	0.000	0.000	0.000	0.000
462	A	504	TYR	0	-0.029	-0.018	23.148	0.387	0.387	0.000	0.000	0.000	0.000
463	A	505	TYR	0	-0.010	-0.014	22.105	0.964	0.964	0.000	0.000	0.000	0.000
464	A	506	LYS	1	0.817	0.920	21.566	-10.573	-10.573	0.000	0.000	0.000	0.000
465	A	507	LYS	1	0.840	0.919	20.999	-10.804	-10.804	0.000	0.000	0.000	0.000
466	A	508	MET	0	-0.005	0.028	17.641	0.720	0.720	0.000	0.000	0.000	0.000
467	A	509	ILE	0	-0.029	-0.014	17.121	1.304	1.304	0.000	0.000	0.000	0.000
468	A	510	GLN	0	-0.009	0.003	16.188	0.803	0.803	0.000	0.000	0.000	0.000
469	A	511	LEU	0	0.006	-0.003	15.735	1.166	1.166	0.000	0.000	0.000	0.000
470	A	512	ARG	1	0.788	0.897	10.504	-23.416	-23.416	0.000	0.000	0.000	0.000
471	A	513	HIS	0	-0.090	-0.058	11.389	2.130	2.130	0.000	0.000	0.000	0.000
472	A	514	HIS	0	-0.043	-0.023	13.001	-0.776	-0.776	0.000	0.000	0.000	0.000
473	A	515	ILE	0	0.018	0.028	10.463	0.870	0.870	0.000	0.000	0.000	0.000
474	A	516	PRO	0	0.064	0.023	5.535	0.801	0.801	0.000	0.000	0.000	0.000
475	A	517	ALA	0	-0.005	0.000	6.207	4.309	4.309	0.000	0.000	0.000	0.000
476	A	518	LEU	0	0.012	0.000	7.569	-0.681	-0.681	0.000	0.000	0.000	0.000
477	A	519	VAL	0	-0.021	0.023	6.268	-1.877	-1.877	0.000	0.000	0.000	0.000
478	A	520	TYR	0	-0.012	-0.066	2.702	-4.773	-1.817	2.084	-1.514	-3.525	0.003
479	A	521	GLY	0	-0.021	0.008	4.729	-0.573	-0.411	-0.001	-0.004	-0.157	0.000
480	A	522	ALA	0	-0.018	-0.008	6.904	-3.222	-3.222	0.000	0.000	0.000	0.000
481	A	523	TYR	0	0.045	0.034	9.024	-1.253	-1.253	0.000	0.000	0.000	0.000
482	A	524	GLN	0	-0.030	-0.030	12.106	-0.901	-0.901	0.000	0.000	0.000	0.000
483	A	525	ASP	-1	-0.729	-0.844	15.586	13.664	13.664	0.000	0.000	0.000	0.000
484	A	526	LEU	0	0.006	0.007	18.902	-0.334	-0.334	0.000	0.000	0.000	0.000
485	A	527	ASN	0	0.005	-0.010	21.528	-0.579	-0.579	0.000	0.000	0.000	0.000
486	A	528	PRO	0	0.022	0.017	21.431	-0.390	-0.390	0.000	0.000	0.000	0.000
487	A	529	GLN	0	-0.008	-0.009	24.096	-0.512	-0.512	0.000	0.000	0.000	0.000
488	A	530	ASP	-1	-0.853	-0.903	26.826	10.344	10.344	0.000	0.000	0.000	0.000
489	A	531	ASN	0	0.017	0.009	27.723	0.371	0.371	0.000	0.000	0.000	0.000
490	A	532	THR	0	-0.071	-0.042	29.656	-0.411	-0.411	0.000	0.000	0.000	0.000
491	A	533	VAL	0	0.066	0.028	25.815	-0.050	-0.050	0.000	0.000	0.000	0.000
492	A	534	TYR	0	-0.026	-0.001	18.785	0.064	0.064	0.000	0.000	0.000	0.000
493	A	535	ALA	0	0.030	0.006	21.726	-0.005	-0.005	0.000	0.000	0.000	0.000
494	A	536	TYR	0	-0.005	0.004	15.224	-0.436	-0.436	0.000	0.000	0.000	0.000
495	A	537	THR	0	-0.009	-0.002	14.857	0.326	0.326	0.000	0.000	0.000	0.000
496	A	538	ARG	1	0.734	0.837	8.037	-28.966	-28.966	0.000	0.000	0.000	0.000
497	A	539	THR	0	0.006	0.006	10.070	-0.848	-0.848	0.000	0.000	0.000	0.000
498	A	540	LEU	0	0.001	-0.002	2.720	-3.281	-1.485	0.425	-0.930	-1.291	0.012
499	A	541	GLY	0	-0.003	0.004	6.859	-0.470	-0.470	0.000	0.000	0.000	0.000
500	A	542	ASN	0	0.015	-0.009	8.897	-2.017	-2.017	0.000	0.000	0.000	0.000
501	A	543	GLU	-1	-0.798	-0.861	8.776	22.052	22.052	0.000	0.000	0.000	0.000
502	A	544	ARG	1	0.796	0.873	10.193	-16.375	-16.375	0.000	0.000	0.000	0.000
503	A	545	TYR	0	-0.002	-0.017	11.215	-1.697	-1.697	0.000	0.000	0.000	0.000
504	A	546	LEU	0	-0.011	-0.008	14.449	0.298	0.298	0.000	0.000	0.000	0.000
505	A	547	VAL	0	0.004	0.007	15.901	-0.102	-0.102	0.000	0.000	0.000	0.000
506	A	548	VAL	0	-0.025	-0.017	18.725	-0.294	-0.294	0.000	0.000	0.000	0.000
507	A	549	VAL	0	0.043	0.013	22.459	-0.044	-0.044	0.000	0.000	0.000	0.000
508	A	550	ASN	0	-0.033	-0.024	25.201	-0.080	-0.080	0.000	0.000	0.000	0.000
509	A	551	PHE	0	-0.010	-0.015	24.500	-0.004	-0.004	0.000	0.000	0.000	0.000
510	A	552	LYS	1	0.839	0.939	29.702	-9.661	-9.661	0.000	0.000	0.000	0.000
511	A	553	GLH	0	-0.024	-0.056	33.457	0.026	0.026	0.000	0.000	0.000	0.000
512	A	554	TYR	0	0.022	0.006	35.693	-0.239	-0.239	0.000	0.000	0.000	0.000
513	A	555	PRO	0	0.025	0.003	34.997	0.260	0.260	0.000	0.000	0.000	0.000
514	A	556	VAL	0	-0.028	-0.015	31.853	-0.179	-0.179	0.000	0.000	0.000	0.000
515	A	557	ARG	1	0.903	0.960	31.914	-9.378	-9.378	0.000	0.000	0.000	0.000
516	A	558	TYR	0	0.064	0.030	24.009	0.035	0.035	0.000	0.000	0.000	0.000
517	A	559	THR	0	-0.047	-0.040	28.458	-0.318	-0.318	0.000	0.000	0.000	0.000
518	A	560	LEU	0	0.010	0.024	22.479	0.227	0.227	0.000	0.000	0.000	0.000
519	A	561	PRO	0	0.032	0.005	21.845	-0.546	-0.546	0.000	0.000	0.000	0.000
520	A	562	ALA	0	0.006	-0.001	25.011	0.129	0.129	0.000	0.000	0.000	0.000
521	A	563	ASN	0	-0.031	-0.008	23.616	-0.562	-0.562	0.000	0.000	0.000	0.000
522	A	564	ASP	-1	-0.844	-0.885	20.111	16.270	16.270	0.000	0.000	0.000	0.000
523	A	565	ALA	0	-0.023	-0.019	21.864	-0.632	-0.632	0.000	0.000	0.000	0.000
524	A	566	ILE	0	-0.037	-0.029	21.449	0.756	0.756	0.000	0.000	0.000	0.000
525	A	567	GLU	-1	-0.874	-0.925	19.962	13.260	13.260	0.000	0.000	0.000	0.000
526	A	568	GLU	-1	-0.892	-0.948	19.465	13.845	13.845	0.000	0.000	0.000	0.000
527	A	569	VAL	0	-0.039	-0.023	20.879	0.363	0.363	0.000	0.000	0.000	0.000
528	A	570	VAL	0	-0.052	-0.019	16.571	0.128	0.128	0.000	0.000	0.000	0.000
529	A	571	ILE	0	0.016	-0.004	19.914	-0.084	-0.084	0.000	0.000	0.000	0.000
530	A	572	ASP	-1	-0.773	-0.870	22.243	11.791	11.791	0.000	0.000	0.000	0.000
531	A	573	THR	0	-0.001	0.006	25.173	-0.209	-0.209	0.000	0.000	0.000	0.000
532	A	574	GLN	0	-0.054	-0.030	27.595	-0.374	-0.374	0.000	0.000	0.000	0.000
533	A	575	GLN	0	-0.008	-0.010	30.206	-0.055	-0.055	0.000	0.000	0.000	0.000
534	A	576	GLN	0	-0.001	-0.004	31.854	-0.083	-0.083	0.000	0.000	0.000	0.000
535	A	577	ALA	0	-0.040	-0.002	29.747	-0.172	-0.172	0.000	0.000	0.000	0.000
536	A	578	ALA	0	0.021	0.014	30.047	0.260	0.260	0.000	0.000	0.000	0.000
537	A	579	ALA	0	0.003	-0.001	27.693	0.201	0.201	0.000	0.000	0.000	0.000
538	A	580	PRO	0	-0.009	0.008	26.621	-0.363	-0.363	0.000	0.000	0.000	0.000
539	A	581	HIS	0	0.003	-0.003	28.296	0.209	0.209	0.000	0.000	0.000	0.000
540	A	582	SER	0	0.027	0.009	25.735	0.032	0.032	0.000	0.000	0.000	0.000
541	A	583	THR	0	0.065	0.030	25.598	0.398	0.398	0.000	0.000	0.000	0.000
542	A	584	SER	0	-0.042	-0.037	27.885	-0.162	-0.162	0.000	0.000	0.000	0.000
543	A	585	LEU	0	0.036	0.039	24.359	-0.030	-0.030	0.000	0.000	0.000	0.000
544	A	586	SER	0	-0.020	-0.025	29.042	-0.089	-0.089	0.000	0.000	0.000	0.000
545	A	587	LEU	0	-0.005	0.026	26.809	-0.053	-0.053	0.000	0.000	0.000	0.000
546	A	588	SER	0	0.063	0.014	30.930	-0.465	-0.465	0.000	0.000	0.000	0.000
547	A	589	PRO	0	-0.061	-0.027	32.180	0.282	0.282	0.000	0.000	0.000	0.000
548	A	590	TRP	0	-0.002	-0.001	28.103	0.110	0.110	0.000	0.000	0.000	0.000
549	A	591	GLN	0	-0.010	0.006	28.248	-0.067	-0.067	0.000	0.000	0.000	0.000
550	A	592	ALA	0	-0.006	-0.016	23.988	0.119	0.119	0.000	0.000	0.000	0.000
551	A	593	GLY	0	0.046	0.033	22.663	-0.318	-0.318	0.000	0.000	0.000	0.000
552	A	594	VAL	0	-0.031	-0.012	16.129	0.544	0.544	0.000	0.000	0.000	0.000
553	A	595	TYR	0	0.009	-0.017	18.516	-0.416	-0.416	0.000	0.000	0.000	0.000
554	A	596	LYS	1	0.857	0.924	14.062	-19.942	-19.942	0.000	0.000	0.000	0.000
555	A	597	LEU	0	-0.024	-0.012	16.447	-1.137	-1.137	0.000	0.000	0.000	0.000
556	A	598	ARG	1	0.850	0.924	17.082	-12.834	-12.834	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:43:GLU)