FMO DATABASE

FMODB ID: 2NGQR

Calculation Name: 5I61-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5I61

Chain ID: A

ChEMBL ID:

UniProt ID: Q50LE4

Base Structure: X-ray

Registration Date: 2023-09-23

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	534
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-11838842.563909
FMO2-HF: Nuclear repulsion	11622283.566374
FMO2-HF: Total energy	-216558.997536
FMO2-MP2: Total energy	-217181.574564

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:GLY)

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

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.
-4.481	-1.233	5.704	-4.184	-4.768	-0.035

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.028 / q_NPA : 0.011

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	VAL	0	-0.028	-0.004	3.869	2.055	2.741	-0.005	-0.371	-0.310	0.002
4	A	4	ALA	0	0.059	0.039	6.586	-0.025	-0.025	0.000	0.000	0.000	0.000
5	A	5	PRO	0	0.052	0.006	10.311	-0.087	-0.087	0.000	0.000	0.000	0.000
6	A	6	ASN	0	0.040	0.025	13.059	-0.047	-0.047	0.000	0.000	0.000	0.000
7	A	7	VAL	0	0.032	0.023	8.092	0.020	0.020	0.000	0.000	0.000	0.000
8	A	8	TRP	0	0.045	0.014	8.119	-0.032	-0.032	0.000	0.000	0.000	0.000
9	A	9	SER	0	-0.039	-0.048	11.122	0.028	0.028	0.000	0.000	0.000	0.000
10	A	10	LYS	1	0.867	0.933	12.853	0.135	0.135	0.000	0.000	0.000	0.000
11	A	11	TYR	0	-0.006	0.008	7.257	0.065	0.065	0.000	0.000	0.000	0.000
12	A	12	PHE	0	-0.001	-0.016	10.570	0.043	0.043	0.000	0.000	0.000	0.000
13	A	13	ASN	0	-0.028	-0.029	15.242	0.053	0.053	0.000	0.000	0.000	0.000
14	A	14	ILE	0	-0.049	0.003	14.743	0.005	0.005	0.000	0.000	0.000	0.000
15	A	15	PRO	0	0.038	0.004	18.557	0.025	0.025	0.000	0.000	0.000	0.000
16	A	16	ASN	0	0.004	0.002	17.658	0.014	0.014	0.000	0.000	0.000	0.000
17	A	17	PRO	0	0.062	0.017	18.444	-0.039	-0.039	0.000	0.000	0.000	0.000
18	A	18	GLY	0	0.038	0.032	19.981	-0.008	-0.008	0.000	0.000	0.000	0.000
19	A	19	LEU	0	0.003	0.005	13.700	0.002	0.002	0.000	0.000	0.000	0.000
20	A	20	ARG	1	0.922	0.973	15.076	0.342	0.342	0.000	0.000	0.000	0.000
21	A	21	ALA	0	0.024	0.006	16.203	-0.017	-0.017	0.000	0.000	0.000	0.000
22	A	22	TYR	0	-0.042	-0.034	14.353	0.038	0.038	0.000	0.000	0.000	0.000
23	A	23	PHE	0	0.037	0.004	10.748	-0.014	-0.014	0.000	0.000	0.000	0.000
24	A	24	SER	0	-0.002	0.003	13.754	-0.005	-0.005	0.000	0.000	0.000	0.000
25	A	25	ASN	0	-0.036	-0.021	15.820	0.049	0.049	0.000	0.000	0.000	0.000
26	A	26	VAL	0	-0.012	-0.005	12.332	0.020	0.020	0.000	0.000	0.000	0.000
27	A	27	VAL	0	-0.032	-0.023	11.420	0.015	0.015	0.000	0.000	0.000	0.000
28	A	28	SER	0	-0.028	-0.018	13.949	0.030	0.030	0.000	0.000	0.000	0.000
29	A	29	GLY	0	-0.006	0.007	17.371	0.028	0.028	0.000	0.000	0.000	0.000
30	A	30	GLN	0	-0.025	-0.023	18.807	0.008	0.008	0.000	0.000	0.000	0.000
31	A	31	PRO	0	0.048	0.016	22.475	0.005	0.005	0.000	0.000	0.000	0.000
32	A	32	GLU	-1	-0.856	-0.905	24.960	-0.114	-0.114	0.000	0.000	0.000	0.000
33	A	33	VAL	0	0.013	0.012	27.932	-0.007	-0.007	0.000	0.000	0.000	0.000
34	A	34	TYR	0	-0.058	-0.046	27.046	0.003	0.003	0.000	0.000	0.000	0.000
35	A	35	ARG	1	0.811	0.884	31.981	0.070	0.070	0.000	0.000	0.000	0.000
36	A	36	THR	0	-0.084	-0.059	35.559	-0.001	-0.001	0.000	0.000	0.000	0.000
37	A	37	PRO	0	-0.018	-0.031	37.952	0.003	0.003	0.000	0.000	0.000	0.000
38	A	38	PHE	0	0.014	0.035	41.024	0.004	0.004	0.000	0.000	0.000	0.000
39	A	39	TYR	0	0.041	-0.010	42.360	0.000	0.000	0.000	0.000	0.000	0.000
40	A	40	LYS	1	0.920	0.967	43.078	0.058	0.058	0.000	0.000	0.000	0.000
41	A	41	GLY	0	-0.021	-0.012	44.151	0.002	0.002	0.000	0.000	0.000	0.000
42	A	42	MET	0	-0.025	0.008	44.947	0.002	0.002	0.000	0.000	0.000	0.000
43	A	43	SER	0	-0.006	-0.024	41.225	-0.003	-0.003	0.000	0.000	0.000	0.000
44	A	44	LEU	0	0.043	0.022	36.139	0.001	0.001	0.000	0.000	0.000	0.000
45	A	45	GLU	-1	-0.800	-0.878	38.695	-0.057	-0.057	0.000	0.000	0.000	0.000
46	A	46	SER	0	0.005	-0.003	42.009	0.002	0.002	0.000	0.000	0.000	0.000
47	A	47	ILE	0	-0.021	-0.009	41.912	0.002	0.002	0.000	0.000	0.000	0.000
48	A	48	CYS	0	-0.047	-0.025	41.099	0.000	0.000	0.000	0.000	0.000	0.000
49	A	49	ASP	-1	-0.800	-0.911	43.877	-0.040	-0.040	0.000	0.000	0.000	0.000
50	A	50	GLU	-1	-0.856	-0.905	46.821	-0.034	-0.034	0.000	0.000	0.000	0.000
51	A	51	TRP	0	0.010	0.003	45.533	0.002	0.002	0.000	0.000	0.000	0.000
52	A	52	TYR	0	-0.015	-0.038	46.207	0.002	0.002	0.000	0.000	0.000	0.000
53	A	53	LYS	1	0.853	0.907	48.397	0.036	0.036	0.000	0.000	0.000	0.000
54	A	54	LYS	1	0.800	0.899	51.358	0.038	0.038	0.000	0.000	0.000	0.000
55	A	55	LEU	0	0.008	0.007	45.777	0.001	0.001	0.000	0.000	0.000	0.000
56	A	56	VAL	0	0.036	-0.002	50.260	0.001	0.001	0.000	0.000	0.000	0.000
57	A	57	SER	0	-0.043	-0.024	51.805	0.001	0.001	0.000	0.000	0.000	0.000
58	A	58	ILE	0	-0.006	-0.007	48.388	0.001	0.001	0.000	0.000	0.000	0.000
59	A	59	ASP	-1	-0.889	-0.949	51.179	-0.028	-0.028	0.000	0.000	0.000	0.000
60	A	60	THR	0	-0.019	-0.017	52.802	0.001	0.001	0.000	0.000	0.000	0.000
61	A	61	GLN	0	-0.037	-0.011	55.175	0.000	0.000	0.000	0.000	0.000	0.000
62	A	62	TRP	0	-0.008	-0.012	50.765	0.000	0.000	0.000	0.000	0.000	0.000
63	A	63	PRO	0	0.077	0.054	50.055	-0.002	-0.002	0.000	0.000	0.000	0.000
64	A	64	THR	0	0.039	-0.005	46.615	-0.002	-0.002	0.000	0.000	0.000	0.000
65	A	65	LEU	0	-0.068	-0.024	45.133	-0.003	-0.003	0.000	0.000	0.000	0.000
66	A	66	MET	0	0.004	0.015	45.431	-0.003	-0.003	0.000	0.000	0.000	0.000
67	A	67	GLU	-1	-0.881	-0.946	44.190	-0.033	-0.033	0.000	0.000	0.000	0.000
68	A	68	PHE	0	-0.019	-0.010	39.319	-0.003	-0.003	0.000	0.000	0.000	0.000
69	A	69	GLU	-1	-0.719	-0.794	40.689	-0.055	-0.055	0.000	0.000	0.000	0.000
70	A	70	ASP	-1	-0.740	-0.877	41.311	-0.043	-0.043	0.000	0.000	0.000	0.000
71	A	71	ASP	-1	-0.849	-0.892	36.808	-0.053	-0.053	0.000	0.000	0.000	0.000
72	A	72	LEU	0	-0.008	-0.004	35.641	-0.006	-0.006	0.000	0.000	0.000	0.000
73	A	73	ARG	1	0.837	0.921	36.847	0.039	0.039	0.000	0.000	0.000	0.000
74	A	74	LYS	1	0.846	0.910	36.341	0.041	0.041	0.000	0.000	0.000	0.000
75	A	75	LYS	1	0.733	0.856	32.076	0.056	0.056	0.000	0.000	0.000	0.000
76	A	76	VAL	0	-0.020	-0.002	32.880	-0.008	-0.008	0.000	0.000	0.000	0.000
77	A	77	GLY	0	0.011	-0.006	32.690	0.003	0.003	0.000	0.000	0.000	0.000
78	A	78	PRO	0	-0.020	-0.005	29.347	-0.003	-0.003	0.000	0.000	0.000	0.000
79	A	79	MET	0	-0.017	-0.012	27.789	0.002	0.002	0.000	0.000	0.000	0.000
80	A	80	SER	0	-0.005	-0.026	26.499	-0.007	-0.007	0.000	0.000	0.000	0.000
81	A	81	VAL	0	-0.026	0.018	23.376	-0.011	-0.011	0.000	0.000	0.000	0.000
82	A	82	MET	0	-0.044	0.008	17.819	-0.014	-0.014	0.000	0.000	0.000	0.000
83	A	83	LEU	0	0.016	-0.005	18.276	0.003	0.003	0.000	0.000	0.000	0.000
84	A	84	PRO	0	0.022	0.003	16.023	-0.032	-0.032	0.000	0.000	0.000	0.000
85	A	85	LEU	0	-0.006	0.001	8.283	0.009	0.009	0.000	0.000	0.000	0.000
86	A	86	LYS	1	0.844	0.898	11.603	0.172	0.172	0.000	0.000	0.000	0.000
87	A	87	GLU	-1	-0.786	-0.881	12.610	-0.146	-0.146	0.000	0.000	0.000	0.000
88	A	88	ARG	1	0.824	0.922	13.532	0.374	0.374	0.000	0.000	0.000	0.000
89	A	89	MET	0	-0.006	0.007	6.300	-0.063	-0.063	0.000	0.000	0.000	0.000
90	A	90	SER	0	0.055	0.040	11.033	-0.016	-0.016	0.000	0.000	0.000	0.000
91	A	91	ASP	-1	-0.854	-0.930	13.673	-0.180	-0.180	0.000	0.000	0.000	0.000
92	A	92	ILE	0	-0.060	-0.037	8.408	-0.030	-0.030	0.000	0.000	0.000	0.000
93	A	93	ASP	-1	-0.795	-0.884	9.598	-0.180	-0.180	0.000	0.000	0.000	0.000
94	A	94	SER	0	-0.001	0.020	11.416	0.026	0.026	0.000	0.000	0.000	0.000
95	A	95	TYR	0	-0.013	-0.011	12.826	0.019	0.019	0.000	0.000	0.000	0.000
96	A	96	TYR	0	-0.026	-0.027	8.662	-0.097	-0.097	0.000	0.000	0.000	0.000
97	A	97	ASP	-1	-0.848	-0.917	12.092	0.028	0.028	0.000	0.000	0.000	0.000
98	A	98	SER	0	-0.060	-0.052	14.440	0.028	0.028	0.000	0.000	0.000	0.000
99	A	99	ILE	0	-0.060	-0.013	15.055	0.010	0.010	0.000	0.000	0.000	0.000
100	A	100	SER	0	-0.070	-0.047	16.889	0.016	0.016	0.000	0.000	0.000	0.000
101	A	101	LYS	1	0.870	0.950	18.891	0.041	0.041	0.000	0.000	0.000	0.000
102	A	102	ASP	-1	-0.881	-0.930	22.191	0.032	0.032	0.000	0.000	0.000	0.000
103	A	103	GLN	0	-0.046	-0.016	21.532	-0.014	-0.014	0.000	0.000	0.000	0.000
104	A	104	VAL	0	0.001	0.008	26.789	0.007	0.007	0.000	0.000	0.000	0.000
105	A	105	PRO	0	0.011	-0.005	29.656	-0.006	-0.006	0.000	0.000	0.000	0.000
106	A	106	PHE	0	0.012	-0.007	28.008	-0.001	-0.001	0.000	0.000	0.000	0.000
107	A	107	ASP	-1	-0.792	-0.897	32.991	-0.008	-0.008	0.000	0.000	0.000	0.000
108	A	108	THR	0	0.019	0.001	36.795	-0.002	-0.002	0.000	0.000	0.000	0.000
109	A	109	LYS	1	0.930	0.964	38.059	0.004	0.004	0.000	0.000	0.000	0.000
110	A	110	ALA	0	0.038	0.024	37.239	-0.002	-0.002	0.000	0.000	0.000	0.000
111	A	111	ILE	0	-0.016	-0.006	33.429	-0.004	-0.004	0.000	0.000	0.000	0.000
112	A	112	SER	0	-0.014	-0.013	36.875	-0.002	-0.002	0.000	0.000	0.000	0.000
113	A	113	ALA	0	-0.015	0.016	40.344	-0.001	-0.001	0.000	0.000	0.000	0.000
114	A	114	ALA	0	0.023	0.006	36.830	-0.002	-0.002	0.000	0.000	0.000	0.000
115	A	115	LYS	1	0.809	0.887	35.473	0.024	0.024	0.000	0.000	0.000	0.000
116	A	116	SER	0	-0.063	-0.048	39.611	0.001	0.001	0.000	0.000	0.000	0.000
117	A	117	GLU	-1	-0.811	-0.857	40.436	-0.037	-0.037	0.000	0.000	0.000	0.000
118	A	118	TRP	0	-0.012	-0.015	35.200	-0.003	-0.003	0.000	0.000	0.000	0.000
119	A	119	LYS	1	0.868	0.926	40.927	0.026	0.026	0.000	0.000	0.000	0.000
120	A	120	GLY	0	0.013	0.010	44.446	0.001	0.001	0.000	0.000	0.000	0.000
121	A	121	VAL	0	-0.046	-0.004	40.939	-0.001	-0.001	0.000	0.000	0.000	0.000
122	A	122	SER	0	0.018	0.001	43.151	0.002	0.002	0.000	0.000	0.000	0.000
123	A	123	ARG	1	0.779	0.880	39.429	0.031	0.031	0.000	0.000	0.000	0.000
124	A	124	LEU	0	-0.008	-0.005	34.627	-0.001	-0.001	0.000	0.000	0.000	0.000
125	A	125	ARG	1	0.773	0.830	35.967	0.048	0.048	0.000	0.000	0.000	0.000
126	A	126	LEU	0	-0.001	0.011	29.918	-0.003	-0.003	0.000	0.000	0.000	0.000
127	A	127	ARG	1	0.880	0.952	33.086	0.081	0.081	0.000	0.000	0.000	0.000
128	A	128	SER	0	0.080	0.038	32.675	-0.005	-0.005	0.000	0.000	0.000	0.000
129	A	129	GLU	-1	-0.705	-0.841	28.164	-0.106	-0.106	0.000	0.000	0.000	0.000
130	A	130	VAL	0	0.037	0.019	31.202	-0.007	-0.007	0.000	0.000	0.000	0.000
131	A	131	ASN	0	0.032	0.007	33.860	-0.004	-0.004	0.000	0.000	0.000	0.000
132	A	132	THR	0	-0.021	-0.021	29.189	0.000	0.000	0.000	0.000	0.000	0.000
133	A	133	VAL	0	0.024	0.005	28.643	-0.007	-0.007	0.000	0.000	0.000	0.000
134	A	134	ALA	0	-0.007	0.006	31.004	-0.004	-0.004	0.000	0.000	0.000	0.000
135	A	135	VAL	0	-0.015	-0.003	33.784	0.000	0.000	0.000	0.000	0.000	0.000
136	A	136	MET	0	-0.023	0.026	26.742	-0.007	-0.007	0.000	0.000	0.000	0.000
137	A	137	LYS	1	0.898	0.951	28.489	0.134	0.134	0.000	0.000	0.000	0.000
138	A	138	LYS	1	0.820	0.868	28.394	0.104	0.104	0.000	0.000	0.000	0.000
139	A	139	SER	0	-0.033	-0.035	29.120	-0.006	-0.006	0.000	0.000	0.000	0.000
140	A	140	THR	0	0.069	0.031	24.857	-0.003	-0.003	0.000	0.000	0.000	0.000
141	A	141	ASN	0	0.020	0.009	20.114	-0.008	-0.008	0.000	0.000	0.000	0.000
142	A	142	SER	0	-0.022	-0.005	20.058	0.012	0.012	0.000	0.000	0.000	0.000
143	A	143	GLY	0	0.070	0.053	17.272	0.001	0.001	0.000	0.000	0.000	0.000
144	A	144	SER	0	0.046	0.033	13.743	0.013	0.013	0.000	0.000	0.000	0.000
145	A	145	PRO	0	0.049	0.024	15.903	0.029	0.029	0.000	0.000	0.000	0.000
146	A	146	TYR	0	-0.025	-0.060	17.202	-0.015	-0.015	0.000	0.000	0.000	0.000
147	A	147	PHE	0	-0.017	0.018	17.146	0.009	0.009	0.000	0.000	0.000	0.000
148	A	148	SER	0	0.010	0.003	19.467	0.023	0.023	0.000	0.000	0.000	0.000
149	A	149	LYS	1	0.928	0.950	23.332	0.164	0.164	0.000	0.000	0.000	0.000
150	A	150	ARG	1	0.884	0.933	22.114	0.220	0.220	0.000	0.000	0.000	0.000
151	A	151	LYS	1	0.929	0.950	26.494	0.127	0.127	0.000	0.000	0.000	0.000
152	A	152	ALA	0	-0.046	-0.012	28.016	0.012	0.012	0.000	0.000	0.000	0.000
153	A	153	VAL	0	-0.001	0.001	23.851	-0.001	-0.001	0.000	0.000	0.000	0.000
154	A	154	VAL	0	0.029	0.033	26.445	-0.002	-0.002	0.000	0.000	0.000	0.000
155	A	155	SER	0	0.065	0.035	28.458	-0.002	-0.002	0.000	0.000	0.000	0.000
156	A	156	LYS	1	0.916	0.993	24.158	0.187	0.187	0.000	0.000	0.000	0.000
157	A	157	THR	0	-0.004	-0.019	23.349	-0.021	-0.021	0.000	0.000	0.000	0.000
158	A	158	ILE	0	-0.012	0.010	25.422	0.003	0.003	0.000	0.000	0.000	0.000
159	A	159	PRO	0	0.015	0.015	28.332	0.001	0.001	0.000	0.000	0.000	0.000
160	A	160	CYS	0	-0.127	-0.079	23.885	-0.004	-0.004	0.000	0.000	0.000	0.000
161	A	161	ASP	-1	-0.796	-0.895	23.733	-0.070	-0.070	0.000	0.000	0.000	0.000
162	A	162	VAL	0	-0.052	-0.021	19.252	-0.014	-0.014	0.000	0.000	0.000	0.000
163	A	163	TYR	0	0.047	0.022	18.824	0.008	0.008	0.000	0.000	0.000	0.000
164	A	164	MET	0	-0.023	0.005	12.428	-0.037	-0.037	0.000	0.000	0.000	0.000
165	A	165	ASP	-1	-0.911	-0.951	15.109	0.066	0.066	0.000	0.000	0.000	0.000
166	A	166	GLY	0	0.054	0.020	14.037	0.015	0.015	0.000	0.000	0.000	0.000
167	A	167	ARG	1	0.878	0.947	5.232	-1.345	-1.345	0.000	0.000	0.000	0.000
168	A	168	TYR	0	0.009	0.007	8.795	-0.031	-0.031	0.000	0.000	0.000	0.000
169	A	169	CYS	0	0.034	0.020	11.588	0.032	0.032	0.000	0.000	0.000	0.000
170	A	170	VAL	0	0.036	0.039	14.134	-0.041	-0.041	0.000	0.000	0.000	0.000
171	A	171	MET	0	-0.041	-0.017	15.939	-0.012	-0.012	0.000	0.000	0.000	0.000
172	A	172	ARG	1	0.925	0.977	18.882	0.086	0.086	0.000	0.000	0.000	0.000
173	A	173	GLN	0	-0.034	-0.050	20.165	-0.023	-0.023	0.000	0.000	0.000	0.000
174	A	174	ASN	0	-0.076	-0.033	23.872	0.008	0.008	0.000	0.000	0.000	0.000
175	A	175	GLY	0	0.072	0.041	26.685	0.003	0.003	0.000	0.000	0.000	0.000
176	A	176	ARG	1	0.899	0.967	19.038	0.182	0.182	0.000	0.000	0.000	0.000
177	A	177	GLU	-1	-0.851	-0.908	17.758	-0.079	-0.079	0.000	0.000	0.000	0.000
178	A	178	TRP	0	-0.061	-0.045	16.448	-0.013	-0.013	0.000	0.000	0.000	0.000
179	A	179	SER	0	0.013	0.004	10.993	0.070	0.070	0.000	0.000	0.000	0.000
180	A	180	GLY	0	-0.009	-0.026	13.437	-0.051	-0.051	0.000	0.000	0.000	0.000
181	A	181	ALA	0	0.020	-0.018	9.575	-0.040	-0.040	0.000	0.000	0.000	0.000
182	A	182	ALA	0	-0.027	0.002	11.360	0.078	0.078	0.000	0.000	0.000	0.000
183	A	183	VAL	0	-0.035	-0.016	11.165	-0.150	-0.150	0.000	0.000	0.000	0.000
184	A	184	LEU	0	0.026	0.026	10.026	0.093	0.093	0.000	0.000	0.000	0.000
185	A	185	GLY	0	0.020	0.017	12.469	0.030	0.030	0.000	0.000	0.000	0.000
186	A	186	TRP	0	-0.016	-0.016	15.714	-0.020	-0.020	0.000	0.000	0.000	0.000
187	A	187	ARG	1	0.739	0.847	18.385	0.195	0.195	0.000	0.000	0.000	0.000
188	A	188	GLY	0	0.043	0.040	21.999	-0.001	-0.001	0.000	0.000	0.000	0.000
189	A	189	GLN	0	-0.057	-0.047	24.251	0.009	0.009	0.000	0.000	0.000	0.000
190	A	190	GLU	-1	-0.729	-0.822	26.942	-0.104	-0.104	0.000	0.000	0.000	0.000
191	A	191	GLY	0	0.045	0.000	28.985	0.002	0.002	0.000	0.000	0.000	0.000
192	A	192	GLY	0	0.025	0.024	29.925	0.003	0.003	0.000	0.000	0.000	0.000
193	A	193	PRO	0	0.078	0.030	31.515	-0.006	-0.006	0.000	0.000	0.000	0.000
194	A	194	LYS	1	0.840	0.913	30.366	0.067	0.067	0.000	0.000	0.000	0.000
195	A	195	PRO	0	0.042	0.005	27.594	-0.005	-0.005	0.000	0.000	0.000	0.000
196	A	196	THR	0	-0.006	-0.029	25.457	-0.008	-0.008	0.000	0.000	0.000	0.000
197	A	197	ASP	-1	-0.807	-0.857	25.393	-0.079	-0.079	0.000	0.000	0.000	0.000
198	A	198	VAL	0	-0.065	0.005	24.050	0.001	0.001	0.000	0.000	0.000	0.000
199	A	199	LYS	1	0.866	0.918	23.299	0.090	0.090	0.000	0.000	0.000	0.000
200	A	200	GLN	0	0.042	0.012	18.248	-0.030	-0.030	0.000	0.000	0.000	0.000
201	A	201	ARG	1	0.854	0.904	18.157	0.143	0.143	0.000	0.000	0.000	0.000
202	A	202	VAL	0	0.019	0.006	13.701	-0.019	-0.019	0.000	0.000	0.000	0.000
203	A	203	VAL	0	-0.032	-0.002	15.983	0.033	0.033	0.000	0.000	0.000	0.000
204	A	204	TRP	0	-0.004	0.012	11.292	-0.089	-0.089	0.000	0.000	0.000	0.000
205	A	205	MET	0	-0.049	-0.032	15.666	0.053	0.053	0.000	0.000	0.000	0.000
206	A	206	PHE	0	0.010	0.008	15.995	-0.056	-0.056	0.000	0.000	0.000	0.000
207	A	207	PRO	0	-0.016	0.014	14.998	0.020	0.020	0.000	0.000	0.000	0.000
208	A	208	PHE	0	-0.015	-0.015	17.738	0.037	0.037	0.000	0.000	0.000	0.000
209	A	209	ALA	0	0.043	0.011	20.388	0.019	0.019	0.000	0.000	0.000	0.000
210	A	210	VAL	0	0.070	0.034	17.078	0.019	0.019	0.000	0.000	0.000	0.000
211	A	211	ASN	0	-0.001	0.003	20.476	0.024	0.024	0.000	0.000	0.000	0.000
212	A	212	ILE	0	-0.036	-0.033	22.511	0.018	0.018	0.000	0.000	0.000	0.000
213	A	213	ARG	1	0.830	0.890	23.410	0.101	0.101	0.000	0.000	0.000	0.000
214	A	214	GLU	-1	-0.734	-0.825	21.225	-0.185	-0.185	0.000	0.000	0.000	0.000
215	A	215	LEU	0	-0.014	-0.020	24.868	0.014	0.014	0.000	0.000	0.000	0.000
216	A	216	GLN	0	-0.032	-0.007	27.872	0.006	0.006	0.000	0.000	0.000	0.000
217	A	217	VAL	0	0.045	0.041	29.082	0.008	0.008	0.000	0.000	0.000	0.000
218	A	218	TYR	0	-0.003	-0.038	24.751	0.002	0.002	0.000	0.000	0.000	0.000
219	A	219	GLN	0	0.015	0.006	30.197	0.010	0.010	0.000	0.000	0.000	0.000
220	A	220	PRO	0	-0.006	-0.006	32.764	0.004	0.004	0.000	0.000	0.000	0.000
221	A	221	LEU	0	0.034	0.047	31.573	0.004	0.004	0.000	0.000	0.000	0.000
222	A	222	ILE	0	0.025	0.010	31.250	0.004	0.004	0.000	0.000	0.000	0.000
223	A	223	LEU	0	-0.001	-0.005	34.825	0.004	0.004	0.000	0.000	0.000	0.000
224	A	224	THR	0	-0.050	-0.018	37.757	0.005	0.005	0.000	0.000	0.000	0.000
225	A	225	PHE	0	0.070	0.023	36.377	0.003	0.003	0.000	0.000	0.000	0.000
226	A	226	GLN	0	-0.030	-0.012	37.479	-0.001	-0.001	0.000	0.000	0.000	0.000
227	A	227	ARG	1	0.859	0.906	40.120	0.055	0.055	0.000	0.000	0.000	0.000
228	A	228	LEU	0	0.015	0.016	41.275	0.002	0.002	0.000	0.000	0.000	0.000
229	A	229	GLY	0	-0.005	0.010	42.700	0.002	0.002	0.000	0.000	0.000	0.000
230	A	230	LEU	0	0.005	0.012	39.547	0.001	0.001	0.000	0.000	0.000	0.000
231	A	231	VAL	0	0.045	0.024	35.133	0.001	0.001	0.000	0.000	0.000	0.000
232	A	232	PRO	0	0.036	0.013	38.529	-0.003	-0.003	0.000	0.000	0.000	0.000
233	A	233	ALA	0	0.063	0.028	35.963	-0.001	-0.001	0.000	0.000	0.000	0.000
234	A	234	TRP	0	-0.062	-0.037	31.613	-0.003	-0.003	0.000	0.000	0.000	0.000
235	A	235	VAL	0	-0.070	-0.022	36.882	-0.002	-0.002	0.000	0.000	0.000	0.000
236	A	236	SER	0	-0.053	-0.063	40.584	-0.001	-0.001	0.000	0.000	0.000	0.000
237	A	237	MET	0	0.082	0.060	38.742	-0.001	-0.001	0.000	0.000	0.000	0.000
238	A	238	GLU	-1	-0.704	-0.814	42.026	-0.054	-0.054	0.000	0.000	0.000	0.000
239	A	239	ALA	0	-0.087	-0.039	43.019	0.003	0.003	0.000	0.000	0.000	0.000
240	A	240	VAL	0	-0.007	-0.003	39.650	0.002	0.002	0.000	0.000	0.000	0.000
241	A	241	ASP	-1	-0.694	-0.834	42.895	-0.047	-0.047	0.000	0.000	0.000	0.000
242	A	242	ARG	1	0.947	0.999	46.071	0.044	0.044	0.000	0.000	0.000	0.000
243	A	243	ARG	1	0.822	0.905	42.518	0.043	0.043	0.000	0.000	0.000	0.000
244	A	244	ILE	0	0.033	0.010	42.171	0.002	0.002	0.000	0.000	0.000	0.000
245	A	245	THR	0	-0.014	-0.017	46.111	0.002	0.002	0.000	0.000	0.000	0.000
246	A	246	LYN	0	0.037	0.045	47.703	0.001	0.001	0.000	0.000	0.000	0.000
247	A	247	MET	0	-0.027	0.019	43.855	0.002	0.002	0.000	0.000	0.000	0.000
248	A	248	PHE	0	0.017	-0.012	46.978	0.002	0.002	0.000	0.000	0.000	0.000
249	A	249	ASP	-1	-0.828	-0.870	50.574	-0.026	-0.026	0.000	0.000	0.000	0.000
250	A	250	THR	0	-0.053	-0.053	50.420	0.001	0.001	0.000	0.000	0.000	0.000
251	A	251	LYS	1	0.803	0.922	49.250	0.024	0.024	0.000	0.000	0.000	0.000
252	A	252	GLY	0	0.089	0.053	50.906	0.001	0.001	0.000	0.000	0.000	0.000
253	A	253	PRO	0	-0.005	-0.015	52.835	-0.001	-0.001	0.000	0.000	0.000	0.000
254	A	254	ARG	1	0.939	0.959	54.270	0.012	0.012	0.000	0.000	0.000	0.000
255	A	255	ASP	-1	-0.764	-0.855	49.000	-0.017	-0.017	0.000	0.000	0.000	0.000
256	A	256	VAL	0	-0.021	-0.009	45.236	0.000	0.000	0.000	0.000	0.000	0.000
257	A	257	VAL	0	-0.016	0.003	43.376	0.000	0.000	0.000	0.000	0.000	0.000
258	A	258	VAL	0	0.017	0.006	38.867	0.001	0.001	0.000	0.000	0.000	0.000
259	A	259	CYS	0	-0.050	0.000	38.011	-0.001	-0.001	0.000	0.000	0.000	0.000
260	A	260	THR	0	-0.017	-0.012	33.926	0.003	0.003	0.000	0.000	0.000	0.000
261	A	261	ASP	-1	-0.825	-0.902	30.719	-0.074	-0.074	0.000	0.000	0.000	0.000
262	A	262	PHE	0	0.030	0.015	26.852	0.004	0.004	0.000	0.000	0.000	0.000
263	A	263	SER	0	0.013	0.002	25.931	-0.008	-0.008	0.000	0.000	0.000	0.000
264	A	264	LYS	1	0.852	0.903	17.903	0.152	0.152	0.000	0.000	0.000	0.000
265	A	265	PHE	0	0.085	0.049	22.203	0.000	0.000	0.000	0.000	0.000	0.000
266	A	266	ASP	-1	-0.779	-0.816	19.770	-0.164	-0.164	0.000	0.000	0.000	0.000
267	A	267	GLN	0	-0.009	-0.020	17.021	0.016	0.016	0.000	0.000	0.000	0.000
268	A	268	HIS	0	0.093	0.048	18.125	0.019	0.019	0.000	0.000	0.000	0.000
269	A	269	PHE	0	-0.027	0.011	20.793	0.015	0.015	0.000	0.000	0.000	0.000
270	A	270	ASN	0	0.078	0.028	19.825	-0.011	-0.011	0.000	0.000	0.000	0.000
271	A	271	PRO	0	0.029	0.003	19.046	-0.004	-0.004	0.000	0.000	0.000	0.000
272	A	272	THR	0	0.014	0.011	21.781	0.003	0.003	0.000	0.000	0.000	0.000
273	A	273	CYS	0	-0.032	-0.006	24.112	0.000	0.000	0.000	0.000	0.000	0.000
274	A	274	GLN	0	-0.082	-0.054	18.397	0.006	0.006	0.000	0.000	0.000	0.000
275	A	275	SER	0	-0.007	-0.021	24.119	-0.001	-0.001	0.000	0.000	0.000	0.000
276	A	276	VAL	0	0.056	0.036	26.571	0.000	0.000	0.000	0.000	0.000	0.000
277	A	277	ALA	0	0.002	-0.002	26.216	-0.001	-0.001	0.000	0.000	0.000	0.000
278	A	278	LYS	1	0.796	0.884	25.612	0.031	0.031	0.000	0.000	0.000	0.000
279	A	279	GLU	-1	-0.823	-0.903	28.293	-0.018	-0.018	0.000	0.000	0.000	0.000
280	A	280	LEU	0	-0.027	-0.014	31.573	0.002	0.002	0.000	0.000	0.000	0.000
281	A	281	LEU	0	-0.028	-0.026	27.963	0.000	0.000	0.000	0.000	0.000	0.000
282	A	282	ALA	0	-0.011	-0.013	31.989	0.000	0.000	0.000	0.000	0.000	0.000
283	A	283	ASP	-1	-0.825	-0.883	33.454	-0.027	-0.027	0.000	0.000	0.000	0.000
284	A	284	LEU	0	0.000	0.022	34.087	0.000	0.000	0.000	0.000	0.000	0.000
285	A	285	LEU	0	-0.027	-0.004	31.143	-0.002	-0.002	0.000	0.000	0.000	0.000
286	A	286	THR	0	0.026	0.013	35.746	0.005	0.005	0.000	0.000	0.000	0.000
287	A	287	GLY	0	0.039	0.028	36.685	-0.004	-0.004	0.000	0.000	0.000	0.000
288	A	288	GLN	0	0.056	0.015	34.158	-0.002	-0.002	0.000	0.000	0.000	0.000
289	A	289	GLU	-1	-0.770	-0.866	31.775	-0.046	-0.046	0.000	0.000	0.000	0.000
290	A	290	ALA	0	0.014	0.012	30.562	-0.006	-0.006	0.000	0.000	0.000	0.000
291	A	291	VAL	0	0.020	0.019	30.191	-0.003	-0.003	0.000	0.000	0.000	0.000
292	A	292	ASP	-1	-0.795	-0.872	27.763	-0.060	-0.060	0.000	0.000	0.000	0.000
293	A	293	TRP	0	-0.004	-0.020	26.350	-0.002	-0.002	0.000	0.000	0.000	0.000
294	A	294	LEU	0	-0.003	-0.013	25.367	-0.009	-0.009	0.000	0.000	0.000	0.000
295	A	295	GLU	-1	-0.865	-0.902	24.745	-0.020	-0.020	0.000	0.000	0.000	0.000
296	A	296	ARG	1	0.772	0.868	22.119	0.058	0.058	0.000	0.000	0.000	0.000
297	A	297	VAL	0	-0.019	-0.020	20.957	-0.016	-0.016	0.000	0.000	0.000	0.000
298	A	298	PHE	0	-0.029	-0.008	21.085	-0.020	-0.020	0.000	0.000	0.000	0.000
299	A	299	PRO	0	0.071	0.024	19.206	-0.014	-0.014	0.000	0.000	0.000	0.000
300	A	300	ILE	0	0.025	0.019	15.788	-0.021	-0.021	0.000	0.000	0.000	0.000
301	A	301	LYS	1	0.759	0.868	15.725	0.087	0.087	0.000	0.000	0.000	0.000
302	A	302	TYR	0	-0.016	-0.037	16.482	-0.025	-0.025	0.000	0.000	0.000	0.000
303	A	303	ALA	0	0.001	0.001	13.243	0.015	0.015	0.000	0.000	0.000	0.000
304	A	304	ILE	0	-0.060	-0.015	11.813	-0.012	-0.012	0.000	0.000	0.000	0.000
305	A	305	PRO	0	0.012	0.009	7.156	-0.044	-0.044	0.000	0.000	0.000	0.000
306	A	306	LEU	0	-0.012	0.006	7.144	0.164	0.164	0.000	0.000	0.000	0.000
307	A	307	ALA	0	0.001	0.001	6.703	-0.532	-0.532	0.000	0.000	0.000	0.000
308	A	308	TYR	0	-0.029	-0.060	2.569	-1.397	-0.017	1.361	-1.295	-1.446	-0.013
309	A	309	ASN	0	0.031	-0.007	6.763	0.450	0.450	0.000	0.000	0.000	0.000
310	A	310	TRP	0	-0.014	-0.013	8.082	-0.198	-0.198	0.000	0.000	0.000	0.000
311	A	311	GLY	0	-0.009	0.005	7.825	0.183	0.183	0.000	0.000	0.000	0.000
312	A	312	GLU	-1	-0.847	-0.891	2.966	-2.648	-1.999	0.093	-0.217	-0.525	0.000
313	A	313	ILE	0	-0.033	-0.022	3.241	1.503	2.160	0.018	-0.246	-0.429	0.000
314	A	314	ARG	1	0.839	0.925	2.080	-5.093	-5.461	4.227	-1.990	-1.869	-0.024
315	A	315	TYR	0	-0.011	-0.026	3.263	0.492	0.736	0.010	-0.065	-0.189	0.000
316	A	316	GLY	0	0.047	0.022	6.218	0.139	0.139	0.000	0.000	0.000	0.000
317	A	317	ILE	0	-0.002	-0.003	9.606	-0.099	-0.099	0.000	0.000	0.000	0.000
318	A	318	HIS	1	0.782	0.877	11.158	0.329	0.329	0.000	0.000	0.000	0.000
319	A	319	GLY	0	0.072	0.042	14.103	0.021	0.021	0.000	0.000	0.000	0.000
320	A	320	MET	0	-0.068	-0.001	16.643	-0.039	-0.039	0.000	0.000	0.000	0.000
321	A	321	GLY	0	0.049	0.021	16.362	-0.023	-0.023	0.000	0.000	0.000	0.000
322	A	322	SER	0	-0.012	-0.054	17.134	0.007	0.007	0.000	0.000	0.000	0.000
323	A	323	GLY	0	0.004	0.000	19.123	-0.028	-0.028	0.000	0.000	0.000	0.000
324	A	324	SER	0	-0.036	-0.029	20.006	0.008	0.008	0.000	0.000	0.000	0.000
325	A	325	GLY	0	-0.056	-0.043	21.129	0.013	0.013	0.000	0.000	0.000	0.000
326	A	326	GLY	0	-0.002	-0.019	23.908	0.015	0.015	0.000	0.000	0.000	0.000
327	A	327	THR	0	-0.014	-0.022	22.062	0.000	0.000	0.000	0.000	0.000	0.000
328	A	328	ASN	0	0.053	0.010	23.986	0.010	0.010	0.000	0.000	0.000	0.000
329	A	329	ALA	0	-0.052	0.001	27.381	0.011	0.011	0.000	0.000	0.000	0.000
330	A	330	ASP	-1	-0.699	-0.804	24.235	-0.098	-0.098	0.000	0.000	0.000	0.000
331	A	331	GLH	0	-0.019	-0.042	23.435	0.009	0.009	0.000	0.000	0.000	0.000
332	A	332	THR	0	-0.005	-0.014	27.411	0.008	0.008	0.000	0.000	0.000	0.000
333	A	333	LEU	0	-0.058	-0.019	30.257	0.006	0.006	0.000	0.000	0.000	0.000
334	A	334	VAL	0	0.038	0.017	27.795	0.006	0.006	0.000	0.000	0.000	0.000
335	A	335	HIS	0	-0.013	-0.011	30.690	0.011	0.011	0.000	0.000	0.000	0.000
336	A	336	ARG	1	0.763	0.824	32.004	0.045	0.045	0.000	0.000	0.000	0.000
337	A	337	VAL	0	0.000	-0.001	33.238	0.004	0.004	0.000	0.000	0.000	0.000
338	A	338	LEU	0	0.009	0.018	30.016	0.004	0.004	0.000	0.000	0.000	0.000
339	A	339	GLN	0	0.007	0.001	34.586	0.004	0.004	0.000	0.000	0.000	0.000
340	A	340	HIS	0	-0.024	-0.027	37.777	0.005	0.005	0.000	0.000	0.000	0.000
341	A	341	GLU	-1	-0.759	-0.861	34.818	-0.014	-0.014	0.000	0.000	0.000	0.000
342	A	342	ALA	0	-0.008	0.016	37.815	0.003	0.003	0.000	0.000	0.000	0.000
343	A	343	ALA	0	0.018	0.024	39.379	0.002	0.002	0.000	0.000	0.000	0.000
344	A	344	ILE	0	0.004	-0.007	41.121	0.002	0.002	0.000	0.000	0.000	0.000
345	A	345	SER	0	-0.072	-0.043	39.408	0.003	0.003	0.000	0.000	0.000	0.000
346	A	346	HIS	0	-0.039	-0.014	41.463	0.002	0.002	0.000	0.000	0.000	0.000
347	A	347	HIS	0	-0.051	-0.019	44.965	0.000	0.000	0.000	0.000	0.000	0.000
348	A	348	THR	0	-0.011	0.015	46.063	0.000	0.000	0.000	0.000	0.000	0.000
349	A	349	THR	0	-0.031	-0.029	45.726	0.000	0.000	0.000	0.000	0.000	0.000
350	A	350	LEU	0	-0.020	-0.005	40.390	0.000	0.000	0.000	0.000	0.000	0.000
351	A	351	ASN	0	0.036	0.016	44.307	-0.001	-0.001	0.000	0.000	0.000	0.000
352	A	352	PRO	0	0.033	0.026	43.928	-0.002	-0.002	0.000	0.000	0.000	0.000
353	A	353	ASN	0	-0.050	-0.034	43.831	-0.004	-0.004	0.000	0.000	0.000	0.000
354	A	354	SER	0	0.046	0.016	40.953	-0.001	-0.001	0.000	0.000	0.000	0.000
355	A	355	GLN	0	-0.050	-0.029	39.064	-0.004	-0.004	0.000	0.000	0.000	0.000
356	A	356	CYS	0	0.006	0.020	33.890	0.002	0.002	0.000	0.000	0.000	0.000
357	A	357	LEU	0	-0.101	-0.052	30.755	-0.001	-0.001	0.000	0.000	0.000	0.000
358	A	358	GLY	0	0.028	0.019	28.425	-0.002	-0.002	0.000	0.000	0.000	0.000
359	A	359	ASP	-1	-0.915	-0.962	26.731	-0.097	-0.097	0.000	0.000	0.000	0.000
360	A	360	ASP	-1	-0.764	-0.877	28.765	-0.060	-0.060	0.000	0.000	0.000	0.000
361	A	361	GLY	0	-0.011	-0.029	32.515	-0.001	-0.001	0.000	0.000	0.000	0.000
362	A	362	VAL	0	-0.029	0.001	35.700	0.002	0.002	0.000	0.000	0.000	0.000
363	A	363	LEU	0	0.020	0.001	37.853	0.000	0.000	0.000	0.000	0.000	0.000
364	A	364	THR	0	-0.004	-0.021	41.399	0.002	0.002	0.000	0.000	0.000	0.000
365	A	365	TYR	0	0.043	0.008	41.348	-0.002	-0.002	0.000	0.000	0.000	0.000
366	A	366	PRO	0	0.002	0.000	46.639	0.000	0.000	0.000	0.000	0.000	0.000
367	A	367	GLY	0	0.006	-0.001	48.722	0.001	0.001	0.000	0.000	0.000	0.000
368	A	368	ILE	0	-0.090	-0.014	41.745	0.001	0.001	0.000	0.000	0.000	0.000
369	A	369	SER	0	-0.014	-0.051	43.526	0.000	0.000	0.000	0.000	0.000	0.000
370	A	370	ALA	0	0.054	0.000	39.274	-0.001	-0.001	0.000	0.000	0.000	0.000
371	A	371	GLU	-1	-0.850	-0.898	38.208	-0.012	-0.012	0.000	0.000	0.000	0.000
372	A	372	ASP	-1	-0.850	-0.886	38.471	-0.012	-0.012	0.000	0.000	0.000	0.000
373	A	373	VAL	0	-0.001	-0.003	36.316	0.000	0.000	0.000	0.000	0.000	0.000
374	A	374	MET	0	0.009	0.014	33.511	-0.001	-0.001	0.000	0.000	0.000	0.000
375	A	375	GLN	0	-0.034	-0.024	33.749	0.001	0.001	0.000	0.000	0.000	0.000
376	A	376	SER	0	-0.048	-0.028	34.481	0.002	0.002	0.000	0.000	0.000	0.000
377	A	377	TYR	0	0.009	-0.032	31.529	0.001	0.001	0.000	0.000	0.000	0.000
378	A	378	SER	0	-0.001	-0.022	29.417	0.000	0.000	0.000	0.000	0.000	0.000
379	A	379	ARG	1	0.858	0.927	28.698	0.011	0.011	0.000	0.000	0.000	0.000
380	A	380	HIS	1	0.766	0.874	28.152	0.022	0.022	0.000	0.000	0.000	0.000
381	A	381	GLY	0	0.060	0.042	24.453	-0.004	-0.004	0.000	0.000	0.000	0.000
382	A	382	LEU	0	-0.112	-0.055	23.715	-0.011	-0.011	0.000	0.000	0.000	0.000
383	A	383	ASP	-1	-0.877	-0.954	24.733	-0.030	-0.030	0.000	0.000	0.000	0.000
384	A	384	MET	0	-0.035	-0.017	26.698	-0.007	-0.007	0.000	0.000	0.000	0.000
385	A	385	ASN	0	0.008	0.010	29.114	0.008	0.008	0.000	0.000	0.000	0.000
386	A	386	LEU	0	0.084	0.040	31.023	-0.003	-0.003	0.000	0.000	0.000	0.000
387	A	387	GLU	-1	-0.922	-0.953	34.571	-0.032	-0.032	0.000	0.000	0.000	0.000
388	A	388	LYS	1	0.734	0.850	29.414	0.064	0.064	0.000	0.000	0.000	0.000
389	A	389	GLN	0	-0.024	-0.007	32.270	-0.003	-0.003	0.000	0.000	0.000	0.000
390	A	390	TYR	0	-0.034	-0.039	36.587	0.001	0.001	0.000	0.000	0.000	0.000
391	A	391	VAL	0	0.006	-0.009	40.235	0.000	0.000	0.000	0.000	0.000	0.000
392	A	392	SER	0	0.024	-0.001	43.451	0.002	0.002	0.000	0.000	0.000	0.000
393	A	393	LYS	1	0.872	0.908	46.969	0.018	0.018	0.000	0.000	0.000	0.000
394	A	394	GLN	0	-0.052	-0.014	49.809	0.001	0.001	0.000	0.000	0.000	0.000
395	A	395	ASP	-1	-0.775	-0.812	46.809	-0.032	-0.032	0.000	0.000	0.000	0.000
396	A	396	CYS	0	-0.024	-0.005	42.576	0.001	0.001	0.000	0.000	0.000	0.000
397	A	397	THR	0	0.006	-0.016	38.956	0.000	0.000	0.000	0.000	0.000	0.000
398	A	398	TYR	0	0.008	-0.002	35.550	0.001	0.001	0.000	0.000	0.000	0.000
399	A	399	LEU	0	-0.038	-0.023	33.782	-0.001	-0.001	0.000	0.000	0.000	0.000
400	A	400	ARG	1	0.850	0.916	32.168	0.087	0.087	0.000	0.000	0.000	0.000
401	A	401	ARG	1	0.744	0.874	36.594	0.053	0.053	0.000	0.000	0.000	0.000
402	A	402	TRP	0	0.039	0.020	40.451	0.000	0.000	0.000	0.000	0.000	0.000
403	A	403	HIS	0	-0.043	-0.025	42.701	-0.003	-0.003	0.000	0.000	0.000	0.000
404	A	404	HIS	0	0.065	0.026	46.038	0.000	0.000	0.000	0.000	0.000	0.000
405	A	405	THR	0	0.049	0.024	49.397	0.000	0.000	0.000	0.000	0.000	0.000
406	A	406	ASP	-1	-0.845	-0.921	52.224	-0.024	-0.024	0.000	0.000	0.000	0.000
407	A	407	TYR	0	-0.067	-0.042	50.137	0.000	0.000	0.000	0.000	0.000	0.000
408	A	408	ARG	1	0.725	0.810	51.684	0.027	0.027	0.000	0.000	0.000	0.000
409	A	409	VAL	0	-0.008	-0.004	52.663	0.001	0.001	0.000	0.000	0.000	0.000
410	A	410	ASP	-1	-0.910	-0.956	53.977	-0.034	-0.034	0.000	0.000	0.000	0.000
411	A	411	GLY	0	-0.010	0.000	56.085	0.000	0.000	0.000	0.000	0.000	0.000
412	A	412	MET	0	-0.047	-0.026	50.527	0.000	0.000	0.000	0.000	0.000	0.000
413	A	413	CYS	0	-0.001	0.024	49.027	0.000	0.000	0.000	0.000	0.000	0.000
414	A	414	VAL	0	-0.051	-0.028	47.679	-0.002	-0.002	0.000	0.000	0.000	0.000
415	A	415	GLY	0	0.006	0.003	44.061	0.001	0.001	0.000	0.000	0.000	0.000
416	A	416	VAL	0	-0.025	-0.021	44.795	-0.002	-0.002	0.000	0.000	0.000	0.000
417	A	417	TYR	0	0.029	0.018	36.176	-0.003	-0.003	0.000	0.000	0.000	0.000
418	A	418	SER	0	-0.012	-0.020	39.424	0.001	0.001	0.000	0.000	0.000	0.000
419	A	419	THR	0	0.006	-0.039	40.920	-0.003	-0.003	0.000	0.000	0.000	0.000
420	A	420	MET	0	-0.035	0.004	40.837	-0.001	-0.001	0.000	0.000	0.000	0.000
421	A	421	ARG	1	0.886	0.934	30.720	0.086	0.086	0.000	0.000	0.000	0.000
422	A	422	ALA	0	-0.038	-0.011	37.229	-0.005	-0.005	0.000	0.000	0.000	0.000
423	A	423	LEU	0	0.020	0.003	39.265	-0.003	-0.003	0.000	0.000	0.000	0.000
424	A	424	GLY	0	0.024	0.015	36.467	-0.002	-0.002	0.000	0.000	0.000	0.000
425	A	425	ARG	1	0.740	0.837	30.103	0.102	0.102	0.000	0.000	0.000	0.000
426	A	426	LEU	0	0.011	0.026	35.853	-0.004	-0.004	0.000	0.000	0.000	0.000
427	A	427	ALA	0	0.023	0.036	38.347	-0.001	-0.001	0.000	0.000	0.000	0.000
428	A	428	MET	0	-0.006	0.021	32.925	-0.002	-0.002	0.000	0.000	0.000	0.000
429	A	429	GLN	0	0.001	-0.012	32.129	0.001	0.001	0.000	0.000	0.000	0.000
430	A	430	GLU	-1	-0.753	-0.854	24.581	-0.185	-0.185	0.000	0.000	0.000	0.000
431	A	431	ARG	1	0.838	0.893	23.127	0.186	0.186	0.000	0.000	0.000	0.000
432	A	432	TYR	0	-0.004	-0.020	28.739	0.009	0.009	0.000	0.000	0.000	0.000
433	A	433	TYR	0	-0.047	-0.027	31.082	-0.008	-0.008	0.000	0.000	0.000	0.000
434	A	434	ASP	-1	-0.804	-0.873	34.213	-0.086	-0.086	0.000	0.000	0.000	0.000
435	A	435	PRO	0	0.000	-0.018	36.414	0.001	0.001	0.000	0.000	0.000	0.000
436	A	436	ASP	-1	-0.925	-0.958	39.845	-0.071	-0.071	0.000	0.000	0.000	0.000
437	A	437	VAL	0	-0.040	-0.012	35.665	0.001	0.001	0.000	0.000	0.000	0.000
438	A	438	TRP	0	-0.044	-0.026	32.622	-0.003	-0.003	0.000	0.000	0.000	0.000
439	A	439	GLY	0	0.020	0.020	39.026	0.003	0.003	0.000	0.000	0.000	0.000
440	A	440	GLU	-1	-0.847	-0.924	41.560	-0.060	-0.060	0.000	0.000	0.000	0.000
441	A	441	LYS	1	0.884	0.943	43.346	0.061	0.061	0.000	0.000	0.000	0.000
442	A	442	MET	0	0.020	0.034	36.734	0.000	0.000	0.000	0.000	0.000	0.000
443	A	443	VAL	0	0.001	-0.004	38.543	-0.002	-0.002	0.000	0.000	0.000	0.000
444	A	444	THR	0	0.011	-0.004	40.104	0.001	0.001	0.000	0.000	0.000	0.000
445	A	445	LEU	0	-0.008	-0.009	41.031	0.001	0.001	0.000	0.000	0.000	0.000
446	A	446	ARG	1	0.862	0.946	33.489	0.097	0.097	0.000	0.000	0.000	0.000
447	A	447	TYR	0	0.029	0.012	38.868	-0.001	-0.001	0.000	0.000	0.000	0.000
448	A	448	LEU	0	0.015	0.009	41.343	0.001	0.001	0.000	0.000	0.000	0.000
449	A	449	SER	0	-0.099	-0.063	38.246	0.000	0.000	0.000	0.000	0.000	0.000
450	A	450	ILE	0	-0.019	-0.011	36.334	-0.001	-0.001	0.000	0.000	0.000	0.000
451	A	451	ILE	0	0.031	0.021	39.576	0.002	0.002	0.000	0.000	0.000	0.000
452	A	452	GLU	-1	-0.758	-0.883	42.650	-0.052	-0.052	0.000	0.000	0.000	0.000
453	A	453	ASN	0	-0.056	-0.038	38.569	0.000	0.000	0.000	0.000	0.000	0.000
454	A	454	VAL	0	-0.027	-0.012	41.814	0.001	0.001	0.000	0.000	0.000	0.000
455	A	455	LYS	1	0.873	0.945	44.777	0.058	0.058	0.000	0.000	0.000	0.000
456	A	456	TYR	0	-0.002	-0.007	46.203	0.002	0.002	0.000	0.000	0.000	0.000
457	A	457	HIS	0	0.005	0.007	45.635	0.003	0.003	0.000	0.000	0.000	0.000
458	A	458	PRO	0	0.038	0.021	48.723	0.000	0.000	0.000	0.000	0.000	0.000
459	A	459	LEU	0	0.028	0.035	50.688	0.001	0.001	0.000	0.000	0.000	0.000
460	A	460	LYS	1	0.850	0.923	49.327	0.041	0.041	0.000	0.000	0.000	0.000
461	A	461	GLU	-1	-0.759	-0.867	50.298	-0.042	-0.042	0.000	0.000	0.000	0.000
462	A	462	GLU	-1	-0.821	-0.921	52.977	-0.036	-0.036	0.000	0.000	0.000	0.000
463	A	463	PHE	0	-0.007	-0.005	43.450	-0.001	-0.001	0.000	0.000	0.000	0.000
464	A	464	LEU	0	-0.004	-0.002	48.781	-0.002	-0.002	0.000	0.000	0.000	0.000
465	A	465	ASP	-1	-0.815	-0.917	49.959	-0.039	-0.039	0.000	0.000	0.000	0.000
466	A	466	PHE	0	-0.037	-0.015	46.031	0.000	0.000	0.000	0.000	0.000	0.000
467	A	467	CYS	0	-0.024	-0.004	45.957	-0.002	-0.002	0.000	0.000	0.000	0.000
468	A	468	ILE	0	-0.026	-0.012	47.678	-0.002	-0.002	0.000	0.000	0.000	0.000
469	A	469	LYS	1	0.826	0.918	50.438	0.040	0.040	0.000	0.000	0.000	0.000
470	A	470	GLY	0	0.070	0.025	47.427	-0.001	-0.001	0.000	0.000	0.000	0.000
471	A	471	ASP	-1	-0.806	-0.905	46.049	-0.062	-0.062	0.000	0.000	0.000	0.000
472	A	472	LYS	1	0.931	0.977	47.432	0.053	0.053	0.000	0.000	0.000	0.000
473	A	473	THR	0	-0.029	-0.040	48.468	0.002	0.002	0.000	0.000	0.000	0.000
474	A	474	ARG	1	0.927	0.978	49.736	0.042	0.042	0.000	0.000	0.000	0.000
475	A	475	LEU	0	0.023	-0.003	45.460	0.001	0.001	0.000	0.000	0.000	0.000
476	A	476	GLY	0	0.031	-0.010	47.998	-0.001	-0.001	0.000	0.000	0.000	0.000
477	A	477	LEU	0	-0.054	-0.024	49.952	0.001	0.001	0.000	0.000	0.000	0.000
478	A	478	GLY	0	-0.030	-0.012	52.178	0.002	0.002	0.000	0.000	0.000	0.000
479	A	479	ILE	0	-0.023	-0.005	47.519	0.000	0.000	0.000	0.000	0.000	0.000
480	A	480	PRO	0	0.017	-0.005	51.916	0.000	0.000	0.000	0.000	0.000	0.000
481	A	481	GLY	0	0.029	0.022	53.392	-0.001	-0.001	0.000	0.000	0.000	0.000
482	A	482	PHE	0	-0.033	-0.005	45.576	-0.001	-0.001	0.000	0.000	0.000	0.000
483	A	483	LEU	0	0.031	-0.001	50.082	-0.001	-0.001	0.000	0.000	0.000	0.000
484	A	484	ASP	-1	-0.845	-0.890	52.071	-0.042	-0.042	0.000	0.000	0.000	0.000
485	A	485	ASN	0	-0.013	-0.001	50.143	0.001	0.001	0.000	0.000	0.000	0.000
486	A	486	ILE	0	0.023	0.025	46.545	-0.003	-0.003	0.000	0.000	0.000	0.000
487	A	487	ALA	0	0.039	0.011	46.886	-0.003	-0.003	0.000	0.000	0.000	0.000
488	A	488	GLY	0	0.032	0.013	46.344	-0.003	-0.003	0.000	0.000	0.000	0.000
489	A	489	GLU	-1	-0.819	-0.875	45.841	-0.064	-0.064	0.000	0.000	0.000	0.000
490	A	490	ALA	0	0.039	0.020	42.714	-0.004	-0.004	0.000	0.000	0.000	0.000
491	A	491	GLN	0	-0.061	-0.042	41.388	-0.005	-0.005	0.000	0.000	0.000	0.000
492	A	492	LYS	1	0.809	0.884	41.418	0.063	0.063	0.000	0.000	0.000	0.000
493	A	493	ALA	0	0.008	0.010	38.604	-0.003	-0.003	0.000	0.000	0.000	0.000
494	A	494	ILE	0	-0.068	-0.023	36.476	-0.007	-0.007	0.000	0.000	0.000	0.000
495	A	495	ASP	-1	-0.764	-0.864	31.213	-0.138	-0.138	0.000	0.000	0.000	0.000
496	A	496	MET	0	-0.031	-0.009	32.141	-0.001	-0.001	0.000	0.000	0.000	0.000
497	A	497	MET	0	-0.039	-0.031	29.778	-0.003	-0.003	0.000	0.000	0.000	0.000
498	A	498	PRO	0	0.033	0.047	33.879	0.006	0.006	0.000	0.000	0.000	0.000
499	A	499	ASP	-1	-0.760	-0.874	33.491	-0.112	-0.112	0.000	0.000	0.000	0.000
500	A	500	PHE	0	0.032	-0.005	31.408	-0.001	-0.001	0.000	0.000	0.000	0.000
501	A	501	LEU	0	0.040	0.038	33.160	0.000	0.000	0.000	0.000	0.000	0.000
502	A	502	GLY	0	-0.049	-0.032	32.042	0.001	0.001	0.000	0.000	0.000	0.000
503	A	503	TYR	0	-0.047	-0.012	26.800	-0.009	-0.009	0.000	0.000	0.000	0.000
504	A	504	THR	0	0.073	0.028	28.829	-0.005	-0.005	0.000	0.000	0.000	0.000
505	A	505	LYS	1	0.786	0.911	31.091	0.089	0.089	0.000	0.000	0.000	0.000
506	A	506	SER	0	-0.023	-0.008	26.901	0.004	0.004	0.000	0.000	0.000	0.000
507	A	507	LEU	0	-0.020	-0.010	24.359	-0.002	-0.002	0.000	0.000	0.000	0.000
508	A	508	GLN	0	0.050	0.018	23.226	-0.025	-0.025	0.000	0.000	0.000	0.000
509	A	509	TYR	0	0.002	0.007	20.764	-0.008	-0.008	0.000	0.000	0.000	0.000
510	A	510	ASP	-1	-0.820	-0.894	24.537	-0.158	-0.158	0.000	0.000	0.000	0.000
511	A	511	GLY	0	0.063	0.029	26.923	0.009	0.009	0.000	0.000	0.000	0.000
512	A	512	ASP	-1	-0.809	-0.885	28.472	-0.095	-0.095	0.000	0.000	0.000	0.000
513	A	513	LEU	0	-0.004	0.008	31.959	0.005	0.005	0.000	0.000	0.000	0.000
514	A	514	ARG	1	0.780	0.834	33.233	0.083	0.083	0.000	0.000	0.000	0.000
515	A	515	ARG	1	0.854	0.947	37.058	0.088	0.088	0.000	0.000	0.000	0.000
516	A	516	ASN	0	-0.008	-0.021	39.879	-0.003	-0.003	0.000	0.000	0.000	0.000
517	A	517	ALA	0	-0.010	-0.003	39.827	-0.001	-0.001	0.000	0.000	0.000	0.000
518	A	518	ALA	0	0.061	0.023	40.603	-0.003	-0.003	0.000	0.000	0.000	0.000
519	A	519	ALA	0	0.058	0.041	42.512	0.002	0.002	0.000	0.000	0.000	0.000
520	A	520	GLY	0	0.006	-0.013	45.920	0.002	0.002	0.000	0.000	0.000	0.000
521	A	521	ILE	0	-0.036	-0.005	43.799	0.001	0.001	0.000	0.000	0.000	0.000
522	A	522	GLU	-1	-0.810	-0.905	46.534	-0.047	-0.047	0.000	0.000	0.000	0.000
523	A	523	ASN	0	-0.023	-0.011	49.305	0.003	0.003	0.000	0.000	0.000	0.000
524	A	524	TRP	0	-0.050	-0.016	41.422	-0.001	-0.001	0.000	0.000	0.000	0.000
525	A	525	TRP	0	0.014	-0.002	46.764	0.001	0.001	0.000	0.000	0.000	0.000
526	A	526	VAL	0	0.007	-0.005	45.440	0.001	0.001	0.000	0.000	0.000	0.000
527	A	527	VAL	0	0.000	-0.003	47.453	0.001	0.001	0.000	0.000	0.000	0.000
528	A	528	GLN	0	-0.026	-0.013	50.113	0.003	0.003	0.000	0.000	0.000	0.000
529	A	529	ALA	0	0.023	0.017	52.025	0.002	0.002	0.000	0.000	0.000	0.000
530	A	530	LEU	0	-0.015	-0.006	48.875	0.001	0.001	0.000	0.000	0.000	0.000
531	A	531	LYS	1	0.787	0.877	52.558	0.047	0.047	0.000	0.000	0.000	0.000
532	A	532	SER	0	-0.034	-0.021	55.676	0.002	0.002	0.000	0.000	0.000	0.000
533	A	533	ARG	1	0.774	0.888	54.412	0.041	0.041	0.000	0.000	0.000	0.000
534	A	534	ARG	1	0.783	0.867	56.279	0.040	0.040	0.000	0.000	0.000	0.000

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