FMO DATABASE

FMODB ID: MVMVZ

Calculation Name: 5J5U-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5J5U

Chain ID: A

ChEMBL ID:

UniProt ID: A5FB55

Base Structure: X-ray

Registration Date: 2023-06-21

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	451
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-8821677.909975
FMO2-HF: Nuclear repulsion	8645726.220036
FMO2-HF: Total energy	-175951.689939
FMO2-MP2: Total energy	-176467.171417

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:36:ASN)

Summations of interaction energy for fragment #1(A:36:ASN)

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.
-4.83	-0.519	0.844	-2.062	-3.094	-0.014

Interaction energy analysis for fragmet #1(A:36:ASN)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.015 / q_NPA : 0.001

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	38	ALA	0	0.056	0.034	3.929	-1.439	0.063	-0.008	-0.616	-0.879	0.001
4	A	39	GLY	0	0.034	0.017	3.640	-0.678	-0.346	0.002	-0.057	-0.278	0.000
5	A	40	GLN	0	-0.011	-0.027	2.660	-3.947	-1.725	0.848	-1.338	-1.731	-0.015
6	A	41	LEU	0	0.008	0.023	5.585	0.824	0.824	0.000	0.000	0.000	0.000
7	A	42	THR	0	-0.021	-0.031	7.959	0.274	0.274	0.000	0.000	0.000	0.000
8	A	43	PHE	0	-0.039	-0.017	8.236	0.151	0.151	0.000	0.000	0.000	0.000
9	A	44	THR	0	0.008	-0.008	8.971	0.247	0.247	0.000	0.000	0.000	0.000
10	A	45	GLN	0	0.002	-0.008	11.423	0.216	0.216	0.000	0.000	0.000	0.000
11	A	46	LEU	0	-0.027	-0.012	12.115	0.145	0.145	0.000	0.000	0.000	0.000
12	A	47	CYS	0	-0.061	-0.024	12.884	0.082	0.082	0.000	0.000	0.000	0.000
13	A	48	MET	0	0.003	0.005	15.709	0.089	0.089	0.000	0.000	0.000	0.000
14	A	49	SER	0	-0.011	-0.012	17.859	0.063	0.063	0.000	0.000	0.000	0.000
15	A	50	GLY	0	0.019	0.020	18.609	0.062	0.062	0.000	0.000	0.000	0.000
16	A	51	ASP	-1	-0.838	-0.917	17.941	-0.763	-0.763	0.000	0.000	0.000	0.000
17	A	52	GLY	0	0.018	-0.008	19.749	0.037	0.037	0.000	0.000	0.000	0.000
18	A	53	TYR	0	-0.112	-0.056	21.775	0.024	0.024	0.000	0.000	0.000	0.000
19	A	54	TYR	0	0.029	-0.027	18.245	0.079	0.079	0.000	0.000	0.000	0.000
20	A	55	GLN	0	0.001	0.012	21.942	0.075	0.075	0.000	0.000	0.000	0.000
21	A	56	HIS	0	-0.024	-0.010	25.229	0.015	0.015	0.000	0.000	0.000	0.000
22	A	57	ARG	1	0.791	0.887	26.179	0.424	0.424	0.000	0.000	0.000	0.000
23	A	58	THR	0	0.037	0.009	26.186	0.008	0.008	0.000	0.000	0.000	0.000
24	A	59	ASN	0	-0.077	-0.032	26.547	0.043	0.043	0.000	0.000	0.000	0.000
25	A	60	LEU	0	-0.001	0.005	28.751	0.019	0.019	0.000	0.000	0.000	0.000
26	A	61	ILE	0	0.009	-0.004	31.115	0.018	0.018	0.000	0.000	0.000	0.000
27	A	62	TYR	0	-0.034	-0.036	31.238	0.008	0.008	0.000	0.000	0.000	0.000
28	A	63	SER	0	-0.029	-0.019	29.986	0.015	0.015	0.000	0.000	0.000	0.000
29	A	64	GLY	0	-0.013	-0.010	32.567	0.016	0.016	0.000	0.000	0.000	0.000
30	A	65	GLY	0	0.021	0.014	34.387	0.017	0.017	0.000	0.000	0.000	0.000
31	A	66	PHE	0	-0.009	-0.019	33.768	0.011	0.011	0.000	0.000	0.000	0.000
32	A	67	VAL	0	-0.024	-0.007	34.819	0.011	0.011	0.000	0.000	0.000	0.000
33	A	68	GLN	0	0.044	0.012	37.691	0.014	0.014	0.000	0.000	0.000	0.000
34	A	69	HIS	1	0.798	0.904	33.695	0.213	0.213	0.000	0.000	0.000	0.000
35	A	70	TYR	0	-0.013	-0.014	32.401	0.010	0.010	0.000	0.000	0.000	0.000
36	A	71	SER	0	0.010	0.004	39.014	-0.004	-0.004	0.000	0.000	0.000	0.000
37	A	72	GLY	0	-0.002	0.007	41.382	0.003	0.003	0.000	0.000	0.000	0.000
38	A	73	SER	0	-0.004	-0.013	37.309	0.006	0.006	0.000	0.000	0.000	0.000
39	A	74	TRP	0	0.046	0.033	37.779	0.007	0.007	0.000	0.000	0.000	0.000
40	A	75	ALA	0	0.026	0.010	34.706	0.001	0.001	0.000	0.000	0.000	0.000
41	A	76	VAL	0	0.019	-0.004	34.603	-0.004	-0.004	0.000	0.000	0.000	0.000
42	A	77	THR	0	-0.015	-0.019	36.936	0.003	0.003	0.000	0.000	0.000	0.000
43	A	78	GLU	-1	-0.775	-0.876	39.652	-0.165	-0.165	0.000	0.000	0.000	0.000
44	A	79	TYR	0	-0.021	-0.015	36.290	0.001	0.001	0.000	0.000	0.000	0.000
45	A	80	GLY	0	0.024	0.012	36.673	-0.003	-0.003	0.000	0.000	0.000	0.000
46	A	81	SER	0	-0.044	-0.022	37.289	0.007	0.007	0.000	0.000	0.000	0.000
47	A	82	LYS	1	0.819	0.902	40.657	0.161	0.161	0.000	0.000	0.000	0.000
48	A	83	PHE	0	-0.027	0.014	39.591	0.004	0.004	0.000	0.000	0.000	0.000
49	A	84	LYS	1	0.770	0.867	39.286	0.174	0.174	0.000	0.000	0.000	0.000
50	A	85	LYS	1	0.860	0.946	36.459	0.205	0.205	0.000	0.000	0.000	0.000
51	A	86	VAL	0	0.041	0.023	32.689	0.008	0.008	0.000	0.000	0.000	0.000
52	A	87	ASP	-1	-0.796	-0.870	31.496	-0.297	-0.297	0.000	0.000	0.000	0.000
53	A	88	GLU	-1	-0.800	-0.832	27.466	-0.417	-0.417	0.000	0.000	0.000	0.000
54	A	89	TYR	0	0.044	0.006	27.807	-0.024	-0.024	0.000	0.000	0.000	0.000
55	A	90	ALA	0	0.001	0.009	28.816	-0.018	-0.018	0.000	0.000	0.000	0.000
56	A	91	THR	0	-0.007	-0.010	26.373	-0.024	-0.024	0.000	0.000	0.000	0.000
57	A	92	ALA	0	-0.006	0.009	24.387	-0.048	-0.048	0.000	0.000	0.000	0.000
58	A	93	LEU	0	0.012	0.008	21.458	-0.059	-0.059	0.000	0.000	0.000	0.000
59	A	94	TRP	0	0.043	0.017	21.101	-0.068	-0.068	0.000	0.000	0.000	0.000
60	A	95	ARG	1	0.881	0.936	20.030	0.575	0.575	0.000	0.000	0.000	0.000
61	A	96	ASN	0	-0.023	-0.030	18.066	-0.053	-0.053	0.000	0.000	0.000	0.000
62	A	97	VAL	0	0.019	0.018	16.515	-0.150	-0.150	0.000	0.000	0.000	0.000
63	A	98	TYR	0	-0.020	-0.031	15.514	-0.149	-0.149	0.000	0.000	0.000	0.000
64	A	99	ALA	0	-0.025	0.008	14.774	-0.143	-0.143	0.000	0.000	0.000	0.000
65	A	100	ASN	0	-0.033	-0.021	12.200	-0.333	-0.333	0.000	0.000	0.000	0.000
66	A	101	GLU	-1	-0.726	-0.839	11.216	-1.308	-1.308	0.000	0.000	0.000	0.000
67	A	102	LEU	0	0.035	0.015	11.432	-0.219	-0.219	0.000	0.000	0.000	0.000
68	A	103	LYS	1	0.925	0.952	9.340	2.220	2.220	0.000	0.000	0.000	0.000
69	A	104	ASN	0	-0.029	-0.008	6.512	-1.388	-1.388	0.000	0.000	0.000	0.000
70	A	105	VAL	0	0.025	0.007	7.072	-0.423	-0.423	0.000	0.000	0.000	0.000
71	A	106	VAL	0	0.038	0.021	9.605	0.133	0.133	0.000	0.000	0.000	0.000
72	A	107	ASP	-1	-0.850	-0.913	5.045	-2.977	-2.977	0.000	0.000	0.000	0.000
73	A	108	ILE	0	-0.067	-0.017	5.730	0.169	0.169	0.000	0.000	0.000	0.000
74	A	109	ILE	0	0.003	0.021	6.806	0.583	0.583	0.000	0.000	0.000	0.000
75	A	110	LYS	1	0.884	0.934	7.430	1.779	1.779	0.000	0.000	0.000	0.000
76	A	111	ASN	0	-0.056	-0.038	3.680	0.937	1.192	0.002	-0.051	-0.206	0.000
77	A	112	THR	0	-0.020	-0.040	6.694	0.462	0.462	0.000	0.000	0.000	0.000
78	A	113	SER	0	-0.052	-0.021	9.153	0.115	0.115	0.000	0.000	0.000	0.000
79	A	114	ASN	0	-0.036	-0.011	12.141	-0.005	-0.005	0.000	0.000	0.000	0.000
80	A	115	ASP	-1	-0.813	-0.894	10.373	0.885	0.885	0.000	0.000	0.000	0.000
81	A	116	PRO	0	0.004	0.002	12.899	-0.062	-0.062	0.000	0.000	0.000	0.000
82	A	117	ALA	0	-0.014	-0.015	12.138	-0.054	-0.054	0.000	0.000	0.000	0.000
83	A	118	ALA	0	0.015	0.001	9.003	0.105	0.105	0.000	0.000	0.000	0.000
84	A	119	SER	0	0.031	0.023	10.834	-0.223	-0.223	0.000	0.000	0.000	0.000
85	A	120	ASN	0	-0.008	-0.032	14.071	-0.159	-0.159	0.000	0.000	0.000	0.000
86	A	121	MET	0	-0.020	0.006	7.155	-0.136	-0.136	0.000	0.000	0.000	0.000
87	A	122	ASN	0	0.002	0.006	11.138	-0.196	-0.196	0.000	0.000	0.000	0.000
88	A	123	ALA	0	0.021	0.014	12.315	-0.100	-0.100	0.000	0.000	0.000	0.000
89	A	124	VAL	0	-0.002	-0.004	12.353	-0.054	-0.054	0.000	0.000	0.000	0.000
90	A	125	ALA	0	-0.008	0.000	10.405	-0.092	-0.092	0.000	0.000	0.000	0.000
91	A	126	LYS	1	0.879	0.927	12.204	0.242	0.242	0.000	0.000	0.000	0.000
92	A	127	ILE	0	-0.015	0.001	15.393	0.001	0.001	0.000	0.000	0.000	0.000
93	A	128	MET	0	-0.009	-0.005	12.670	0.032	0.032	0.000	0.000	0.000	0.000
94	A	129	LYS	1	0.823	0.913	14.029	0.587	0.587	0.000	0.000	0.000	0.000
95	A	130	VAL	0	-0.004	0.013	15.418	0.019	0.019	0.000	0.000	0.000	0.000
96	A	131	MET	0	-0.020	-0.011	17.775	0.020	0.020	0.000	0.000	0.000	0.000
97	A	132	VAL	0	-0.036	-0.019	14.124	0.011	0.011	0.000	0.000	0.000	0.000
98	A	133	ALA	0	0.031	0.010	17.570	0.027	0.027	0.000	0.000	0.000	0.000
99	A	134	GLN	0	-0.062	-0.043	19.874	0.031	0.031	0.000	0.000	0.000	0.000
100	A	135	ARG	1	0.819	0.884	18.090	0.694	0.694	0.000	0.000	0.000	0.000
101	A	136	LEU	0	0.009	0.017	20.057	0.024	0.024	0.000	0.000	0.000	0.000
102	A	137	THR	0	0.009	-0.009	23.292	0.041	0.041	0.000	0.000	0.000	0.000
103	A	138	ASP	-1	-0.726	-0.813	25.691	-0.292	-0.292	0.000	0.000	0.000	0.000
104	A	139	ILE	0	-0.013	0.013	26.605	0.029	0.029	0.000	0.000	0.000	0.000
105	A	140	TYR	0	-0.025	-0.037	24.633	-0.001	-0.001	0.000	0.000	0.000	0.000
106	A	141	GLY	0	0.035	0.024	28.649	0.020	0.020	0.000	0.000	0.000	0.000
107	A	142	ASP	-1	-0.771	-0.851	27.709	-0.296	-0.296	0.000	0.000	0.000	0.000
108	A	143	VAL	0	0.027	0.024	23.209	-0.002	-0.002	0.000	0.000	0.000	0.000
109	A	144	PRO	0	0.010	0.022	21.537	0.008	0.008	0.000	0.000	0.000	0.000
110	A	145	TYR	0	-0.033	-0.003	18.316	-0.081	-0.081	0.000	0.000	0.000	0.000
111	A	146	SER	0	-0.043	-0.059	18.620	-0.049	-0.049	0.000	0.000	0.000	0.000
112	A	147	GLU	-1	-0.849	-0.917	19.394	-0.378	-0.378	0.000	0.000	0.000	0.000
113	A	148	ALA	0	-0.020	-0.005	17.606	-0.013	-0.013	0.000	0.000	0.000	0.000
114	A	149	GLY	0	-0.005	0.002	12.307	-0.112	-0.112	0.000	0.000	0.000	0.000
115	A	157	VAL	0	-0.015	-0.029	20.807	0.006	0.006	0.000	0.000	0.000	0.000
116	A	158	THR	0	-0.032	-0.008	22.153	0.005	0.005	0.000	0.000	0.000	0.000
117	A	159	PRO	0	-0.009	0.021	21.122	0.029	0.029	0.000	0.000	0.000	0.000
118	A	160	LYS	1	0.882	0.922	23.488	0.361	0.361	0.000	0.000	0.000	0.000
119	A	161	TYR	0	-0.004	-0.044	24.693	-0.031	-0.031	0.000	0.000	0.000	0.000
120	A	162	ASP	-1	-0.777	-0.843	23.437	-0.370	-0.370	0.000	0.000	0.000	0.000
121	A	163	LYS	1	0.854	0.900	26.756	0.211	0.211	0.000	0.000	0.000	0.000
122	A	164	GLN	0	0.037	-0.007	27.803	0.014	0.014	0.000	0.000	0.000	0.000
123	A	165	GLN	0	0.024	0.025	28.491	-0.007	-0.007	0.000	0.000	0.000	0.000
124	A	166	ASP	-1	-0.824	-0.910	27.986	-0.222	-0.222	0.000	0.000	0.000	0.000
125	A	167	ILE	0	-0.037	-0.005	23.037	-0.009	-0.009	0.000	0.000	0.000	0.000
126	A	168	TYR	0	-0.026	-0.043	24.471	-0.008	-0.008	0.000	0.000	0.000	0.000
127	A	169	ASN	0	-0.023	-0.010	26.633	0.013	0.013	0.000	0.000	0.000	0.000
128	A	170	SER	0	-0.048	-0.017	21.473	0.006	0.006	0.000	0.000	0.000	0.000
129	A	171	PHE	0	-0.019	-0.012	20.826	-0.005	-0.005	0.000	0.000	0.000	0.000
130	A	172	PHE	0	0.019	0.003	23.292	0.004	0.004	0.000	0.000	0.000	0.000
131	A	173	LYS	1	0.842	0.916	22.406	0.228	0.228	0.000	0.000	0.000	0.000
132	A	174	ASP	-1	-0.774	-0.889	18.602	-0.446	-0.446	0.000	0.000	0.000	0.000
133	A	175	LEU	0	-0.021	0.011	20.579	0.005	0.005	0.000	0.000	0.000	0.000
134	A	176	ASP	-1	-0.844	-0.890	22.460	-0.100	-0.100	0.000	0.000	0.000	0.000
135	A	177	GLU	-1	-0.792	-0.886	21.273	-0.172	-0.172	0.000	0.000	0.000	0.000
136	A	178	SER	0	-0.026	-0.040	18.544	0.012	0.012	0.000	0.000	0.000	0.000
137	A	179	PHE	0	0.008	0.008	20.002	0.031	0.031	0.000	0.000	0.000	0.000
138	A	180	THR	0	-0.024	-0.014	22.921	0.037	0.037	0.000	0.000	0.000	0.000
139	A	181	GLN	0	-0.050	-0.020	15.691	-0.020	-0.020	0.000	0.000	0.000	0.000
140	A	182	LEU	0	-0.044	-0.007	17.034	0.044	0.044	0.000	0.000	0.000	0.000
141	A	183	ASN	0	0.030	0.011	18.943	0.031	0.031	0.000	0.000	0.000	0.000
142	A	184	ALA	0	0.039	0.021	19.083	0.029	0.029	0.000	0.000	0.000	0.000
143	A	185	SER	0	0.002	-0.003	19.665	0.044	0.044	0.000	0.000	0.000	0.000
144	A	186	GLY	0	-0.043	-0.004	16.658	0.036	0.036	0.000	0.000	0.000	0.000
145	A	187	GLY	0	0.057	0.036	13.413	0.006	0.006	0.000	0.000	0.000	0.000
146	A	188	SER	0	-0.024	-0.008	12.362	-0.077	-0.077	0.000	0.000	0.000	0.000
147	A	189	VAL	0	0.057	0.038	10.958	0.176	0.176	0.000	0.000	0.000	0.000
148	A	190	LYS	1	0.875	0.911	8.273	-0.671	-0.671	0.000	0.000	0.000	0.000
149	A	191	GLY	0	0.048	0.020	8.586	-0.136	-0.136	0.000	0.000	0.000	0.000
150	A	192	ASP	-1	-0.724	-0.839	9.576	-0.473	-0.473	0.000	0.000	0.000	0.000
151	A	193	LEU	0	-0.024	-0.027	12.741	0.112	0.112	0.000	0.000	0.000	0.000
152	A	194	PHE	0	0.000	0.003	15.257	-0.008	-0.008	0.000	0.000	0.000	0.000
153	A	195	TYR	0	0.009	-0.036	17.209	0.022	0.022	0.000	0.000	0.000	0.000
154	A	196	ASN	0	-0.055	-0.018	15.708	0.059	0.059	0.000	0.000	0.000	0.000
155	A	197	GLY	0	-0.021	-0.021	15.258	0.093	0.093	0.000	0.000	0.000	0.000
156	A	198	ASP	-1	-0.811	-0.882	15.878	0.054	0.054	0.000	0.000	0.000	0.000
157	A	199	ILE	0	0.011	-0.015	17.086	-0.054	-0.054	0.000	0.000	0.000	0.000
158	A	200	SER	0	-0.053	-0.039	19.550	-0.033	-0.033	0.000	0.000	0.000	0.000
159	A	201	LYS	1	0.857	0.910	21.610	0.021	0.021	0.000	0.000	0.000	0.000
160	A	202	TRP	0	-0.058	-0.039	15.134	-0.067	-0.067	0.000	0.000	0.000	0.000
161	A	203	LYS	1	0.827	0.913	20.184	-0.012	-0.012	0.000	0.000	0.000	0.000
162	A	204	LYS	1	0.840	0.909	23.073	0.028	0.028	0.000	0.000	0.000	0.000
163	A	205	LEU	0	-0.024	-0.001	19.389	-0.012	-0.012	0.000	0.000	0.000	0.000
164	A	206	ALA	0	-0.010	-0.011	21.441	-0.023	-0.023	0.000	0.000	0.000	0.000
165	A	207	ASN	0	0.006	-0.011	22.994	-0.021	-0.021	0.000	0.000	0.000	0.000
166	A	208	THR	0	-0.003	-0.014	26.349	0.007	0.007	0.000	0.000	0.000	0.000
167	A	209	MET	0	-0.018	-0.001	21.905	-0.005	-0.005	0.000	0.000	0.000	0.000
168	A	210	ARG	1	0.774	0.872	25.290	0.146	0.146	0.000	0.000	0.000	0.000
169	A	211	LEU	0	0.026	0.008	27.230	0.004	0.004	0.000	0.000	0.000	0.000
170	A	212	ARG	1	0.786	0.859	24.720	0.310	0.310	0.000	0.000	0.000	0.000
171	A	213	LEU	0	-0.021	-0.011	24.314	0.000	0.000	0.000	0.000	0.000	0.000
172	A	214	ALA	0	0.000	-0.009	28.876	0.006	0.006	0.000	0.000	0.000	0.000
173	A	215	MET	0	-0.034	-0.020	32.016	0.012	0.012	0.000	0.000	0.000	0.000
174	A	216	ARG	1	0.774	0.870	28.193	0.277	0.277	0.000	0.000	0.000	0.000
175	A	217	ILE	0	0.009	-0.006	31.455	0.002	0.002	0.000	0.000	0.000	0.000
176	A	218	SER	0	-0.056	-0.055	34.173	0.008	0.008	0.000	0.000	0.000	0.000
177	A	219	GLU	-1	-0.706	-0.803	37.409	-0.124	-0.124	0.000	0.000	0.000	0.000
178	A	220	VAL	0	-0.011	0.021	35.151	0.006	0.006	0.000	0.000	0.000	0.000
179	A	221	SER	0	-0.063	-0.046	35.757	0.001	0.001	0.000	0.000	0.000	0.000
180	A	222	PRO	0	0.057	0.032	37.412	-0.001	-0.001	0.000	0.000	0.000	0.000
181	A	223	ALA	0	0.030	0.023	39.217	0.002	0.002	0.000	0.000	0.000	0.000
182	A	224	GLU	-1	-0.772	-0.861	32.779	-0.140	-0.140	0.000	0.000	0.000	0.000
183	A	225	ALA	0	-0.012	0.001	34.592	-0.004	-0.004	0.000	0.000	0.000	0.000
184	A	226	GLU	-1	-0.812	-0.896	35.492	-0.086	-0.086	0.000	0.000	0.000	0.000
185	A	227	LYS	1	0.809	0.887	33.330	0.131	0.131	0.000	0.000	0.000	0.000
186	A	228	GLN	0	0.009	-0.005	29.950	0.003	0.003	0.000	0.000	0.000	0.000
187	A	229	ALA	0	0.023	0.013	31.911	-0.003	-0.003	0.000	0.000	0.000	0.000
188	A	230	LYS	1	0.843	0.914	34.020	0.081	0.081	0.000	0.000	0.000	0.000
189	A	231	ALA	0	0.007	0.007	31.520	0.008	0.008	0.000	0.000	0.000	0.000
190	A	232	ALA	0	-0.014	-0.009	30.067	0.005	0.005	0.000	0.000	0.000	0.000
191	A	233	PHE	0	-0.029	-0.022	31.024	0.006	0.006	0.000	0.000	0.000	0.000
192	A	234	GLN	0	-0.045	-0.028	33.852	0.006	0.006	0.000	0.000	0.000	0.000
193	A	235	ASN	0	-0.036	-0.006	28.051	0.018	0.018	0.000	0.000	0.000	0.000
194	A	236	GLY	0	0.022	0.028	29.469	0.007	0.007	0.000	0.000	0.000	0.000
195	A	237	VAL	0	-0.031	-0.019	28.605	-0.010	-0.010	0.000	0.000	0.000	0.000
196	A	238	PHE	0	-0.021	-0.018	24.317	0.010	0.010	0.000	0.000	0.000	0.000
197	A	239	GLU	-1	-0.845	-0.909	29.295	-0.026	-0.026	0.000	0.000	0.000	0.000
198	A	240	SER	0	-0.034	-0.059	30.841	0.004	0.004	0.000	0.000	0.000	0.000
199	A	241	ASN	0	0.053	0.000	30.181	-0.018	-0.018	0.000	0.000	0.000	0.000
200	A	242	ASP	-1	-0.859	-0.878	28.626	-0.058	-0.058	0.000	0.000	0.000	0.000
201	A	243	ASP	-1	-0.784	-0.860	25.703	-0.056	-0.056	0.000	0.000	0.000	0.000
202	A	244	ASN	0	0.000	0.020	25.008	-0.026	-0.026	0.000	0.000	0.000	0.000
203	A	245	CYS	0	-0.025	0.009	20.319	-0.012	-0.012	0.000	0.000	0.000	0.000
204	A	246	LEU	0	0.020	0.002	22.526	-0.029	-0.029	0.000	0.000	0.000	0.000
205	A	247	MET	0	-0.031	0.000	15.251	-0.006	-0.006	0.000	0.000	0.000	0.000
206	A	248	HIS	0	0.053	0.018	19.643	0.007	0.007	0.000	0.000	0.000	0.000
207	A	249	HIS	0	0.017	0.037	18.972	0.001	0.001	0.000	0.000	0.000	0.000
208	A	250	LEU	0	-0.001	0.004	19.330	0.025	0.025	0.000	0.000	0.000	0.000
209	A	263	PHE	0	0.029	0.011	13.992	-0.009	-0.009	0.000	0.000	0.000	0.000
210	A	264	ARG	1	0.957	0.965	12.184	0.477	0.477	0.000	0.000	0.000	0.000
211	A	265	GLY	0	-0.014	0.003	18.066	0.059	0.059	0.000	0.000	0.000	0.000
212	A	266	ASN	0	0.000	-0.009	21.325	-0.073	-0.073	0.000	0.000	0.000	0.000
213	A	267	GLY	0	0.048	0.008	22.676	0.015	0.015	0.000	0.000	0.000	0.000
214	A	268	LEU	0	0.002	-0.002	23.852	0.009	0.009	0.000	0.000	0.000	0.000
215	A	269	SER	0	-0.036	-0.028	26.930	0.017	0.017	0.000	0.000	0.000	0.000
216	A	270	TYR	0	-0.021	0.003	25.603	0.003	0.003	0.000	0.000	0.000	0.000
217	A	271	GLY	0	0.053	0.029	27.570	0.010	0.010	0.000	0.000	0.000	0.000
218	A	272	PHE	0	0.017	-0.007	29.573	0.014	0.014	0.000	0.000	0.000	0.000
219	A	273	ILE	0	-0.083	-0.035	29.380	0.018	0.018	0.000	0.000	0.000	0.000
220	A	274	SER	0	-0.042	-0.028	29.511	0.007	0.007	0.000	0.000	0.000	0.000
221	A	275	ASP	-1	-0.808	-0.898	32.163	-0.227	-0.227	0.000	0.000	0.000	0.000
222	A	276	GLU	-1	-0.935	-0.964	35.146	-0.157	-0.157	0.000	0.000	0.000	0.000
223	A	277	HIS	0	-0.022	-0.009	34.149	0.018	0.018	0.000	0.000	0.000	0.000
224	A	278	GLY	0	-0.007	-0.014	37.521	0.012	0.012	0.000	0.000	0.000	0.000
225	A	279	ASP	-1	-0.857	-0.926	35.706	-0.203	-0.203	0.000	0.000	0.000	0.000
226	A	280	HIS	0	-0.017	0.003	38.734	0.004	0.004	0.000	0.000	0.000	0.000
227	A	281	PHE	0	0.019	-0.011	36.546	-0.009	-0.009	0.000	0.000	0.000	0.000
228	A	282	SER	0	0.006	-0.012	40.808	0.008	0.008	0.000	0.000	0.000	0.000
229	A	283	SER	0	-0.052	-0.029	42.906	0.002	0.002	0.000	0.000	0.000	0.000
230	A	284	LEU	0	0.047	0.029	43.168	0.003	0.003	0.000	0.000	0.000	0.000
231	A	285	LEU	0	-0.027	0.003	38.950	0.003	0.003	0.000	0.000	0.000	0.000
232	A	286	ILE	0	-0.014	-0.009	42.649	0.004	0.004	0.000	0.000	0.000	0.000
233	A	287	ASP	-1	-0.781	-0.890	45.293	-0.097	-0.097	0.000	0.000	0.000	0.000
234	A	288	TYR	0	0.000	0.004	44.479	0.005	0.005	0.000	0.000	0.000	0.000
235	A	289	LEU	0	-0.023	-0.017	41.233	0.005	0.005	0.000	0.000	0.000	0.000
236	A	290	ARG	1	0.738	0.841	45.622	0.094	0.094	0.000	0.000	0.000	0.000
237	A	291	ASP	-1	-0.811	-0.866	49.012	-0.079	-0.079	0.000	0.000	0.000	0.000
238	A	292	ASN	0	-0.115	-0.070	47.710	0.007	0.007	0.000	0.000	0.000	0.000
239	A	293	GLY	0	0.012	0.016	49.464	0.003	0.003	0.000	0.000	0.000	0.000
240	A	294	ASP	-1	-0.747	-0.820	42.674	-0.100	-0.100	0.000	0.000	0.000	0.000
241	A	295	PRO	0	0.026	0.000	42.997	-0.002	-0.002	0.000	0.000	0.000	0.000
242	A	296	ARG	1	0.779	0.839	37.756	0.115	0.115	0.000	0.000	0.000	0.000
243	A	297	LEU	0	-0.024	0.002	41.154	-0.005	-0.005	0.000	0.000	0.000	0.000
244	A	298	LYS	1	0.938	0.968	43.233	0.070	0.070	0.000	0.000	0.000	0.000
245	A	299	MET	0	-0.039	0.017	37.724	-0.001	-0.001	0.000	0.000	0.000	0.000
246	A	300	LEU	0	0.002	0.026	36.415	-0.008	-0.008	0.000	0.000	0.000	0.000
247	A	301	ALA	0	0.010	-0.007	38.914	-0.007	-0.007	0.000	0.000	0.000	0.000
248	A	302	THR	0	-0.019	-0.006	41.402	0.005	0.005	0.000	0.000	0.000	0.000
249	A	303	PRO	0	-0.025	-0.002	43.756	-0.002	-0.002	0.000	0.000	0.000	0.000
250	A	304	LYS	1	0.734	0.864	47.083	0.080	0.080	0.000	0.000	0.000	0.000
251	A	305	THR	0	-0.026	-0.030	48.200	0.004	0.004	0.000	0.000	0.000	0.000
252	A	306	GLY	0	-0.022	-0.019	50.927	0.004	0.004	0.000	0.000	0.000	0.000
253	A	307	SER	0	-0.027	-0.039	53.516	-0.001	-0.001	0.000	0.000	0.000	0.000
254	A	308	VAL	0	0.036	-0.004	54.418	-0.002	-0.002	0.000	0.000	0.000	0.000
255	A	309	ASN	0	-0.089	-0.052	56.395	0.000	0.000	0.000	0.000	0.000	0.000
256	A	310	GLY	0	0.000	0.009	56.932	0.001	0.001	0.000	0.000	0.000	0.000
257	A	311	GLY	0	-0.020	-0.011	57.123	0.003	0.003	0.000	0.000	0.000	0.000
258	A	312	PRO	0	-0.009	-0.019	55.380	-0.003	-0.003	0.000	0.000	0.000	0.000
259	A	313	ILE	0	-0.025	0.019	53.268	0.002	0.002	0.000	0.000	0.000	0.000
260	A	314	GLY	0	0.021	0.008	56.220	0.002	0.002	0.000	0.000	0.000	0.000
261	A	315	PRO	0	-0.043	-0.044	58.563	-0.001	-0.001	0.000	0.000	0.000	0.000
262	A	316	GLY	0	-0.003	0.005	59.068	0.001	0.001	0.000	0.000	0.000	0.000
263	A	317	GLU	-1	-0.753	-0.817	56.111	-0.074	-0.074	0.000	0.000	0.000	0.000
264	A	318	GLU	-1	-0.800	-0.892	52.272	-0.076	-0.076	0.000	0.000	0.000	0.000
265	A	319	LEU	0	0.001	-0.011	50.844	-0.002	-0.002	0.000	0.000	0.000	0.000
266	A	320	TYR	0	-0.023	-0.022	45.700	-0.001	-0.001	0.000	0.000	0.000	0.000
267	A	321	GLU	-1	-0.773	-0.885	48.677	-0.085	-0.085	0.000	0.000	0.000	0.000
268	A	322	GLY	0	0.007	0.008	45.444	-0.002	-0.002	0.000	0.000	0.000	0.000
269	A	323	VAL	0	0.018	0.006	44.268	0.004	0.004	0.000	0.000	0.000	0.000
270	A	324	ARG	1	0.930	0.968	45.108	0.112	0.112	0.000	0.000	0.000	0.000
271	A	325	PRO	0	0.004	-0.012	43.299	-0.003	-0.003	0.000	0.000	0.000	0.000
272	A	326	GLY	0	0.046	0.028	43.885	0.006	0.006	0.000	0.000	0.000	0.000
273	A	327	VAL	0	-0.039	0.001	45.526	0.003	0.003	0.000	0.000	0.000	0.000
274	A	328	PHE	0	-0.007	-0.004	42.036	-0.007	-0.007	0.000	0.000	0.000	0.000
275	A	329	ARG	1	0.880	0.921	41.661	0.151	0.151	0.000	0.000	0.000	0.000
276	A	330	TRP	0	-0.037	-0.021	43.147	0.004	0.004	0.000	0.000	0.000	0.000
277	A	331	GLU	-1	-0.887	-0.939	48.525	-0.123	-0.123	0.000	0.000	0.000	0.000
278	A	332	VAL	0	-0.037	-0.002	48.144	0.003	0.003	0.000	0.000	0.000	0.000
279	A	333	VAL	0	0.000	0.003	51.118	0.002	0.002	0.000	0.000	0.000	0.000
280	A	334	GLY	0	0.072	0.039	54.376	0.001	0.001	0.000	0.000	0.000	0.000
281	A	335	GLY	0	-0.039	-0.014	51.625	0.001	0.001	0.000	0.000	0.000	0.000
282	A	336	SER	0	0.021	-0.004	46.224	0.000	0.000	0.000	0.000	0.000	0.000
283	A	337	ASN	0	-0.035	-0.025	47.631	-0.006	-0.006	0.000	0.000	0.000	0.000
284	A	338	ALA	0	0.009	0.031	49.440	0.003	0.003	0.000	0.000	0.000	0.000
285	A	339	ALA	0	0.026	0.007	46.863	0.000	0.000	0.000	0.000	0.000	0.000
286	A	340	SER	0	-0.010	-0.018	44.393	0.001	0.001	0.000	0.000	0.000	0.000
287	A	341	GLY	0	-0.004	0.017	42.208	-0.007	-0.007	0.000	0.000	0.000	0.000
288	A	342	ILE	0	-0.034	-0.011	35.477	0.003	0.003	0.000	0.000	0.000	0.000
289	A	343	GLN	0	0.023	0.002	37.433	0.000	0.000	0.000	0.000	0.000	0.000
290	A	344	PRO	0	0.005	-0.012	36.024	-0.011	-0.011	0.000	0.000	0.000	0.000
291	A	345	TYR	0	-0.007	-0.028	33.243	-0.008	-0.008	0.000	0.000	0.000	0.000
292	A	346	LEU	0	-0.028	0.018	31.719	-0.008	-0.008	0.000	0.000	0.000	0.000
293	A	347	LYS	1	0.852	0.936	30.943	0.146	0.146	0.000	0.000	0.000	0.000
294	A	348	LEU	0	0.030	0.027	29.412	-0.004	-0.004	0.000	0.000	0.000	0.000
295	A	349	ARG	1	0.899	0.939	21.908	0.225	0.225	0.000	0.000	0.000	0.000
296	A	350	THR	0	0.006	-0.013	24.465	-0.031	-0.031	0.000	0.000	0.000	0.000
297	A	351	THR	0	-0.007	0.013	25.776	0.014	0.014	0.000	0.000	0.000	0.000
298	A	352	PRO	0	0.000	0.014	23.971	-0.035	-0.035	0.000	0.000	0.000	0.000
299	A	353	PHE	0	0.003	-0.008	22.483	-0.004	-0.004	0.000	0.000	0.000	0.000
300	A	354	LEU	0	0.016	0.013	23.491	0.000	0.000	0.000	0.000	0.000	0.000
301	A	355	HIS	0	0.014	0.008	19.456	0.000	0.000	0.000	0.000	0.000	0.000
302	A	356	VAL	0	-0.005	-0.009	22.843	-0.004	-0.004	0.000	0.000	0.000	0.000
303	A	357	SER	0	-0.048	-0.029	25.614	0.013	0.013	0.000	0.000	0.000	0.000
304	A	358	TYR	0	0.045	0.027	28.609	-0.001	-0.001	0.000	0.000	0.000	0.000
305	A	359	SER	0	0.043	0.030	31.147	0.011	0.011	0.000	0.000	0.000	0.000
306	A	360	GLU	-1	-0.705	-0.814	28.241	-0.239	-0.239	0.000	0.000	0.000	0.000
307	A	361	SER	0	-0.052	-0.040	30.666	0.009	0.009	0.000	0.000	0.000	0.000
308	A	362	GLN	0	-0.003	-0.007	32.437	0.013	0.013	0.000	0.000	0.000	0.000
309	A	363	LEU	0	0.028	0.014	35.931	0.007	0.007	0.000	0.000	0.000	0.000
310	A	364	LEU	0	-0.020	-0.005	31.395	0.003	0.003	0.000	0.000	0.000	0.000
311	A	365	LEU	0	-0.012	-0.008	34.918	0.004	0.004	0.000	0.000	0.000	0.000
312	A	366	ALA	0	-0.006	0.004	37.292	0.007	0.007	0.000	0.000	0.000	0.000
313	A	367	GLU	-1	-0.776	-0.844	38.708	-0.134	-0.134	0.000	0.000	0.000	0.000
314	A	368	ALA	0	0.029	0.004	37.345	0.003	0.003	0.000	0.000	0.000	0.000
315	A	369	ALA	0	-0.038	-0.016	39.501	0.005	0.005	0.000	0.000	0.000	0.000
316	A	370	TYR	0	-0.100	-0.053	42.441	0.003	0.003	0.000	0.000	0.000	0.000
317	A	371	ARG	1	0.740	0.845	40.253	0.129	0.129	0.000	0.000	0.000	0.000
318	A	372	GLY	0	-0.005	0.009	43.892	0.002	0.002	0.000	0.000	0.000	0.000
319	A	373	TRP	0	-0.042	-0.020	37.788	-0.002	-0.002	0.000	0.000	0.000	0.000
320	A	374	VAL	0	-0.008	-0.011	37.176	0.000	0.000	0.000	0.000	0.000	0.000
321	A	375	ALA	0	-0.005	0.004	40.517	0.002	0.002	0.000	0.000	0.000	0.000
322	A	376	GLY	0	0.022	-0.004	42.130	0.002	0.002	0.000	0.000	0.000	0.000
323	A	377	SER	0	-0.031	-0.036	44.068	-0.004	-0.004	0.000	0.000	0.000	0.000
324	A	378	ALA	0	0.069	0.026	43.331	-0.002	-0.002	0.000	0.000	0.000	0.000
325	A	379	ALA	0	0.050	0.023	43.737	-0.004	-0.004	0.000	0.000	0.000	0.000
326	A	380	ASP	-1	-0.845	-0.914	44.518	-0.055	-0.055	0.000	0.000	0.000	0.000
327	A	381	PHE	0	-0.059	-0.019	38.551	0.001	0.001	0.000	0.000	0.000	0.000
328	A	382	TYR	0	0.028	0.005	40.068	-0.007	-0.007	0.000	0.000	0.000	0.000
329	A	383	LYS	1	0.866	0.942	41.553	0.051	0.051	0.000	0.000	0.000	0.000
330	A	384	LYS	1	0.958	0.989	38.348	0.060	0.060	0.000	0.000	0.000	0.000
331	A	385	GLY	0	0.021	0.012	37.118	-0.003	-0.003	0.000	0.000	0.000	0.000
332	A	386	VAL	0	-0.002	0.005	37.810	-0.006	-0.006	0.000	0.000	0.000	0.000
333	A	387	GLU	-1	-0.804	-0.883	39.079	-0.059	-0.059	0.000	0.000	0.000	0.000
334	A	388	ALA	0	-0.022	-0.003	34.418	-0.001	-0.001	0.000	0.000	0.000	0.000
335	A	389	GLY	0	0.061	0.015	34.903	-0.007	-0.007	0.000	0.000	0.000	0.000
336	A	390	ILE	0	-0.036	-0.022	36.232	-0.006	-0.006	0.000	0.000	0.000	0.000
337	A	391	LYS	1	0.869	0.897	35.902	0.052	0.052	0.000	0.000	0.000	0.000
338	A	392	GLN	0	-0.029	0.005	31.193	-0.001	-0.001	0.000	0.000	0.000	0.000
339	A	393	LEU	0	-0.017	-0.021	31.608	-0.011	-0.011	0.000	0.000	0.000	0.000
340	A	394	GLU	-1	-0.876	-0.945	33.467	-0.075	-0.075	0.000	0.000	0.000	0.000
341	A	395	VAL	0	-0.036	-0.012	27.357	0.003	0.003	0.000	0.000	0.000	0.000
342	A	396	TYR	0	-0.061	-0.038	27.746	-0.012	-0.012	0.000	0.000	0.000	0.000
343	A	397	GLY	0	0.004	-0.001	30.906	-0.002	-0.002	0.000	0.000	0.000	0.000
344	A	398	ALA	0	-0.034	-0.005	33.517	0.006	0.006	0.000	0.000	0.000	0.000
345	A	399	ALA	0	0.004	-0.004	36.526	0.006	0.006	0.000	0.000	0.000	0.000
346	A	400	PRO	0	0.023	0.017	38.418	-0.004	-0.004	0.000	0.000	0.000	0.000
347	A	401	ALA	0	0.011	0.010	39.747	0.004	0.004	0.000	0.000	0.000	0.000
348	A	402	SER	0	0.005	-0.001	42.538	0.002	0.002	0.000	0.000	0.000	0.000
349	A	403	GLN	0	0.006	0.004	42.925	-0.002	-0.002	0.000	0.000	0.000	0.000
350	A	404	ALA	0	0.055	0.026	45.409	-0.002	-0.002	0.000	0.000	0.000	0.000
351	A	405	SER	0	-0.069	-0.040	46.034	-0.002	-0.002	0.000	0.000	0.000	0.000
352	A	406	ILE	0	0.038	0.016	41.283	-0.004	-0.004	0.000	0.000	0.000	0.000
353	A	407	ASP	-1	-0.843	-0.918	45.416	-0.046	-0.046	0.000	0.000	0.000	0.000
354	A	408	ALA	0	-0.015	0.000	47.939	0.000	0.000	0.000	0.000	0.000	0.000
355	A	409	TYR	0	-0.013	-0.037	43.465	-0.001	-0.001	0.000	0.000	0.000	0.000
356	A	410	VAL	0	0.005	-0.009	44.039	-0.002	-0.002	0.000	0.000	0.000	0.000
357	A	411	ASN	0	-0.074	-0.056	46.956	0.000	0.000	0.000	0.000	0.000	0.000
358	A	412	ALA	0	-0.010	0.013	50.488	0.002	0.002	0.000	0.000	0.000	0.000
359	A	413	LYS	1	0.854	0.926	49.239	0.075	0.075	0.000	0.000	0.000	0.000
360	A	414	PRO	0	0.020	0.023	48.154	-0.005	-0.005	0.000	0.000	0.000	0.000
361	A	415	LEU	0	-0.045	-0.005	44.808	-0.002	-0.002	0.000	0.000	0.000	0.000
362	A	416	ALA	0	0.004	-0.005	48.093	0.005	0.005	0.000	0.000	0.000	0.000
363	A	417	ALA	0	0.028	0.003	50.651	-0.003	-0.003	0.000	0.000	0.000	0.000
364	A	418	GLY	0	-0.009	0.003	51.898	0.002	0.002	0.000	0.000	0.000	0.000
365	A	419	THR	0	-0.015	-0.001	49.480	-0.001	-0.001	0.000	0.000	0.000	0.000
366	A	420	GLU	-1	-0.828	-0.915	45.993	-0.085	-0.085	0.000	0.000	0.000	0.000
367	A	421	LYS	1	0.913	0.929	42.076	0.118	0.118	0.000	0.000	0.000	0.000
368	A	422	GLU	-1	-0.866	-0.903	43.025	-0.107	-0.107	0.000	0.000	0.000	0.000
369	A	423	GLN	0	-0.010	-0.001	43.953	-0.004	-0.004	0.000	0.000	0.000	0.000
370	A	424	ILE	0	0.007	-0.005	39.367	-0.004	-0.004	0.000	0.000	0.000	0.000
371	A	425	GLY	0	0.023	0.017	39.300	-0.008	-0.008	0.000	0.000	0.000	0.000
372	A	426	THR	0	-0.006	-0.020	39.202	-0.010	-0.010	0.000	0.000	0.000	0.000
373	A	427	GLN	0	0.056	0.031	39.767	-0.009	-0.009	0.000	0.000	0.000	0.000
374	A	428	LEU	0	-0.028	0.001	34.231	-0.006	-0.006	0.000	0.000	0.000	0.000
375	A	429	TRP	0	-0.038	-0.024	35.118	-0.010	-0.010	0.000	0.000	0.000	0.000
376	A	430	ILE	0	-0.004	0.009	36.184	-0.009	-0.009	0.000	0.000	0.000	0.000
377	A	431	THR	0	-0.048	-0.022	32.437	-0.002	-0.002	0.000	0.000	0.000	0.000
378	A	432	TYR	0	-0.041	-0.051	29.543	-0.005	-0.005	0.000	0.000	0.000	0.000
379	A	433	LEU	0	0.012	0.011	32.012	-0.015	-0.015	0.000	0.000	0.000	0.000
380	A	434	PHE	0	-0.009	-0.017	29.582	-0.003	-0.003	0.000	0.000	0.000	0.000
381	A	435	ASN	0	-0.038	-0.005	25.149	-0.041	-0.041	0.000	0.000	0.000	0.000
382	A	436	SER	0	0.067	0.019	28.634	0.014	0.014	0.000	0.000	0.000	0.000
383	A	437	ILE	0	0.016	0.020	25.329	0.010	0.010	0.000	0.000	0.000	0.000
384	A	438	GLU	-1	-0.755	-0.833	26.814	-0.307	-0.307	0.000	0.000	0.000	0.000
385	A	439	ALA	0	-0.004	0.003	29.986	0.016	0.016	0.000	0.000	0.000	0.000
386	A	440	TYR	0	-0.007	-0.041	31.581	0.007	0.007	0.000	0.000	0.000	0.000
387	A	441	SER	0	-0.031	-0.022	30.171	0.005	0.005	0.000	0.000	0.000	0.000
388	A	442	ASN	0	0.027	0.017	32.751	0.010	0.010	0.000	0.000	0.000	0.000
389	A	443	TRP	0	-0.013	0.008	35.033	0.005	0.005	0.000	0.000	0.000	0.000
390	A	444	ARG	1	0.799	0.875	30.882	0.270	0.270	0.000	0.000	0.000	0.000
391	A	445	ARG	1	0.763	0.865	35.221	0.171	0.171	0.000	0.000	0.000	0.000
392	A	446	THR	0	-0.061	-0.051	37.758	0.012	0.012	0.000	0.000	0.000	0.000
393	A	447	GLY	0	0.027	0.029	40.720	0.009	0.009	0.000	0.000	0.000	0.000
394	A	448	TYR	0	-0.051	-0.015	41.226	0.005	0.005	0.000	0.000	0.000	0.000
395	A	449	PRO	0	-0.006	-0.015	39.907	-0.008	-0.008	0.000	0.000	0.000	0.000
396	A	450	HIS	0	-0.019	-0.027	42.827	-0.001	-0.001	0.000	0.000	0.000	0.000
397	A	451	LEU	0	-0.019	0.004	40.309	0.001	0.001	0.000	0.000	0.000	0.000
398	A	452	LEU	0	0.005	0.002	44.806	0.006	0.006	0.000	0.000	0.000	0.000
399	A	453	PRO	0	-0.012	0.006	46.377	-0.006	-0.006	0.000	0.000	0.000	0.000
400	A	454	ILE	0	0.005	0.014	43.955	0.004	0.004	0.000	0.000	0.000	0.000
401	A	455	THR	0	-0.005	-0.017	47.435	0.000	0.000	0.000	0.000	0.000	0.000
402	A	456	ASN	0	-0.014	-0.006	47.628	0.003	0.003	0.000	0.000	0.000	0.000
403	A	457	SER	0	0.042	0.012	49.143	-0.003	-0.003	0.000	0.000	0.000	0.000
404	A	458	ASP	-1	-0.814	-0.885	46.517	-0.147	-0.147	0.000	0.000	0.000	0.000
405	A	459	SER	0	0.002	-0.002	44.561	-0.008	-0.008	0.000	0.000	0.000	0.000
406	A	460	GLN	0	0.000	-0.005	41.032	-0.003	-0.003	0.000	0.000	0.000	0.000
407	A	461	THR	0	-0.039	-0.033	41.543	-0.001	-0.001	0.000	0.000	0.000	0.000
408	A	462	GLY	0	-0.005	-0.002	44.765	0.004	0.004	0.000	0.000	0.000	0.000
409	A	463	GLY	0	0.024	0.013	46.214	0.006	0.006	0.000	0.000	0.000	0.000
410	A	464	VAL	0	-0.048	-0.020	43.126	0.000	0.000	0.000	0.000	0.000	0.000
411	A	465	VAL	0	0.014	0.022	38.902	-0.007	-0.007	0.000	0.000	0.000	0.000
412	A	466	PRO	0	-0.012	0.011	36.869	0.000	0.000	0.000	0.000	0.000	0.000
413	A	467	THR	0	0.005	0.004	36.888	0.000	0.000	0.000	0.000	0.000	0.000
414	A	468	ARG	1	0.778	0.913	30.840	0.282	0.282	0.000	0.000	0.000	0.000
415	A	469	LEU	0	-0.037	-0.009	29.356	0.008	0.008	0.000	0.000	0.000	0.000
416	A	470	TYR	0	-0.054	-0.064	31.135	-0.002	-0.002	0.000	0.000	0.000	0.000
417	A	471	TYR	0	-0.018	-0.042	27.743	-0.016	-0.016	0.000	0.000	0.000	0.000
418	A	472	PRO	0	0.017	0.010	25.346	0.026	0.026	0.000	0.000	0.000	0.000
419	A	473	ASN	0	0.024	-0.003	28.692	0.008	0.008	0.000	0.000	0.000	0.000
420	A	474	ASP	-1	-0.844	-0.915	25.859	-0.437	-0.437	0.000	0.000	0.000	0.000
421	A	475	GLU	-1	-0.830	-0.894	24.809	-0.469	-0.469	0.000	0.000	0.000	0.000
422	A	476	MET	0	-0.002	0.013	28.090	0.008	0.008	0.000	0.000	0.000	0.000
423	A	477	GLN	0	-0.030	-0.016	29.886	0.006	0.006	0.000	0.000	0.000	0.000
424	A	478	LYS	1	0.805	0.900	23.572	0.491	0.491	0.000	0.000	0.000	0.000
425	A	479	ASN	0	-0.015	-0.016	25.287	0.015	0.015	0.000	0.000	0.000	0.000
426	A	480	GLU	-1	-0.895	-0.939	28.118	-0.224	-0.224	0.000	0.000	0.000	0.000
427	A	481	LYS	1	0.857	0.900	30.449	0.260	0.260	0.000	0.000	0.000	0.000
428	A	482	ASN	0	-0.003	-0.002	27.337	0.032	0.032	0.000	0.000	0.000	0.000
429	A	483	TYR	0	0.034	0.023	29.670	0.001	0.001	0.000	0.000	0.000	0.000
430	A	484	MET	0	0.033	0.004	30.798	0.008	0.008	0.000	0.000	0.000	0.000
431	A	485	GLU	-1	-0.855	-0.901	31.884	-0.233	-0.233	0.000	0.000	0.000	0.000
432	A	486	ALA	0	-0.031	-0.014	30.495	0.010	0.010	0.000	0.000	0.000	0.000
433	A	487	VAL	0	0.002	0.000	32.638	0.009	0.009	0.000	0.000	0.000	0.000
434	A	488	GLN	0	-0.036	-0.021	35.480	0.009	0.009	0.000	0.000	0.000	0.000
435	A	489	ARG	1	0.774	0.862	29.881	0.273	0.273	0.000	0.000	0.000	0.000
436	A	490	MET	0	-0.079	-0.018	32.771	0.004	0.004	0.000	0.000	0.000	0.000
437	A	491	GLY	0	-0.006	0.000	37.156	0.005	0.005	0.000	0.000	0.000	0.000
438	A	492	GLY	0	-0.030	-0.011	39.268	0.009	0.009	0.000	0.000	0.000	0.000
439	A	493	THR	0	-0.051	-0.026	38.537	-0.001	-0.001	0.000	0.000	0.000	0.000
440	A	494	ASN	0	0.097	0.026	31.775	-0.013	-0.013	0.000	0.000	0.000	0.000
441	A	495	ASP	-1	-0.744	-0.855	35.256	-0.217	-0.217	0.000	0.000	0.000	0.000
442	A	496	TRP	0	0.005	-0.007	35.486	-0.005	-0.005	0.000	0.000	0.000	0.000
443	A	497	THR	0	-0.018	-0.023	36.507	0.004	0.004	0.000	0.000	0.000	0.000
444	A	498	GLY	0	0.021	0.028	37.060	0.008	0.008	0.000	0.000	0.000	0.000
445	A	499	LYS	1	0.836	0.918	36.570	0.177	0.177	0.000	0.000	0.000	0.000
446	A	500	VAL	0	-0.014	0.000	31.193	-0.010	-0.010	0.000	0.000	0.000	0.000
447	A	501	TRP	0	0.035	0.009	31.742	0.008	0.008	0.000	0.000	0.000	0.000
448	A	502	TRP	0	-0.001	-0.028	29.867	0.018	0.018	0.000	0.000	0.000	0.000
449	A	503	ASP	-1	-0.857	-0.913	34.890	-0.183	-0.183	0.000	0.000	0.000	0.000
450	A	504	VAL	0	-0.038	-0.021	37.106	0.003	0.003	0.000	0.000	0.000	0.000
451	A	505	ASN	0	-0.007	0.005	40.320	0.006	0.006	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:36:ASN)