FMO DATABASE

FMODB ID: 76K6K

Calculation Name: 2GRV-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 2GRV

Chain ID: A

ChEMBL ID:

UniProt ID: A0R2I8

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:

Apendix: None

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptHSide
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422
Remarks

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	515
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-9673351.462243
FMO2-HF: Nuclear repulsion	9483261.164338
FMO2-HF: Total energy	-190090.297904
FMO2-MP2: Total energy	-190652.74669

3D Structure Molmil

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:25:ALA)

Summations of interaction energy for fragment #1(A:25:ALA)

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.
-2.389	-0.919	-0.011	-0.724	-0.736	0.004

Interaction energy analysis for fragmet #1(A:25:ALA)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.005 / q_NPA : -0.006

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	27	THR	0	-0.029	-0.031	3.842	-0.278	1.192	-0.011	-0.724	-0.736	0.004
4	A	28	GLN	0	0.026	0.010	6.346	0.442	0.442	0.000	0.000	0.000	0.000
5	A	29	ILE	0	-0.025	-0.005	7.967	0.095	0.095	0.000	0.000	0.000	0.000
6	A	30	ILE	0	-0.027	-0.011	10.067	0.044	0.044	0.000	0.000	0.000	0.000
7	A	31	MET	0	0.013	0.011	13.316	0.009	0.009	0.000	0.000	0.000	0.000
8	A	32	ALA	0	-0.011	-0.010	17.058	0.020	0.020	0.000	0.000	0.000	0.000
9	A	33	ILE	0	0.016	0.002	19.547	-0.006	-0.006	0.000	0.000	0.000	0.000
10	A	34	ASP	-1	-0.784	-0.862	22.536	-0.089	-0.089	0.000	0.000	0.000	0.000
11	A	35	SER	0	-0.025	-0.024	24.295	0.012	0.012	0.000	0.000	0.000	0.000
12	A	36	ILE	0	-0.013	0.000	21.832	-0.012	-0.012	0.000	0.000	0.000	0.000
13	A	37	GLY	0	0.020	0.027	24.395	-0.008	-0.008	0.000	0.000	0.000	0.000
14	A	38	PRO	0	0.017	0.011	28.112	0.004	0.004	0.000	0.000	0.000	0.000
15	A	39	GLY	0	-0.014	0.004	29.193	0.008	0.008	0.000	0.000	0.000	0.000
16	A	40	PHE	0	-0.015	-0.010	24.525	-0.008	-0.008	0.000	0.000	0.000	0.000
17	A	41	ASN	0	0.045	0.024	28.338	-0.014	-0.014	0.000	0.000	0.000	0.000
18	A	42	PRO	0	0.006	-0.002	29.752	0.007	0.007	0.000	0.000	0.000	0.000
19	A	43	HIS	1	0.805	0.896	32.388	0.107	0.107	0.000	0.000	0.000	0.000
20	A	44	LEU	0	0.026	0.039	34.696	0.006	0.006	0.000	0.000	0.000	0.000
21	A	45	LEU	0	0.001	-0.005	36.057	-0.004	-0.004	0.000	0.000	0.000	0.000
22	A	46	SER	0	-0.072	-0.062	35.546	0.000	0.000	0.000	0.000	0.000	0.000
23	A	47	ASP	-1	-0.807	-0.889	31.759	-0.075	-0.075	0.000	0.000	0.000	0.000
24	A	48	GLN	0	-0.051	-0.012	31.808	-0.012	-0.012	0.000	0.000	0.000	0.000
25	A	49	SER	0	0.038	-0.001	28.648	0.003	0.003	0.000	0.000	0.000	0.000
26	A	50	PRO	0	0.024	0.021	27.439	-0.005	-0.005	0.000	0.000	0.000	0.000
27	A	51	VAL	0	0.015	0.014	23.084	-0.015	-0.015	0.000	0.000	0.000	0.000
28	A	52	ASN	0	-0.006	-0.021	24.957	-0.022	-0.022	0.000	0.000	0.000	0.000
29	A	53	ALA	0	0.017	0.013	27.190	-0.007	-0.007	0.000	0.000	0.000	0.000
30	A	54	ALA	0	0.003	0.000	22.922	-0.011	-0.011	0.000	0.000	0.000	0.000
31	A	55	ILE	0	0.011	-0.011	20.419	-0.022	-0.022	0.000	0.000	0.000	0.000
32	A	56	ALA	0	0.027	0.015	23.269	-0.013	-0.013	0.000	0.000	0.000	0.000
33	A	57	SER	0	-0.009	0.000	24.875	-0.005	-0.005	0.000	0.000	0.000	0.000
34	A	58	LEU	0	-0.017	0.001	19.052	-0.013	-0.013	0.000	0.000	0.000	0.000
35	A	59	VAL	0	-0.033	-0.018	20.103	-0.023	-0.023	0.000	0.000	0.000	0.000
36	A	60	LEU	0	-0.009	0.000	22.608	0.010	0.010	0.000	0.000	0.000	0.000
37	A	61	PRO	0	-0.012	0.018	26.344	-0.009	-0.009	0.000	0.000	0.000	0.000
38	A	62	SER	0	-0.001	-0.004	28.539	0.016	0.016	0.000	0.000	0.000	0.000
39	A	63	SER	0	0.034	0.008	31.506	-0.004	-0.004	0.000	0.000	0.000	0.000
40	A	64	PHE	0	-0.035	-0.026	34.642	0.000	0.000	0.000	0.000	0.000	0.000
41	A	65	ARG	1	0.843	0.910	26.540	0.203	0.203	0.000	0.000	0.000	0.000
42	A	66	PRO	0	-0.015	0.012	31.489	0.004	0.004	0.000	0.000	0.000	0.000
43	A	67	VAL	0	0.008	0.008	32.382	-0.011	-0.011	0.000	0.000	0.000	0.000
44	A	68	PRO	0	-0.005	-0.019	32.939	0.009	0.009	0.000	0.000	0.000	0.000
45	A	69	ASP	-1	-0.809	-0.895	36.093	-0.099	-0.099	0.000	0.000	0.000	0.000
46	A	70	PRO	0	-0.007	-0.012	39.846	0.004	0.004	0.000	0.000	0.000	0.000
47	A	71	THR	0	-0.047	-0.028	42.341	0.006	0.006	0.000	0.000	0.000	0.000
48	A	72	SER	0	-0.041	-0.007	41.971	0.006	0.006	0.000	0.000	0.000	0.000
49	A	73	PRO	0	0.010	-0.007	43.917	-0.001	-0.001	0.000	0.000	0.000	0.000
50	A	74	THR	0	0.026	0.014	40.026	0.003	0.003	0.000	0.000	0.000	0.000
51	A	75	GLY	0	-0.013	-0.008	39.910	-0.003	-0.003	0.000	0.000	0.000	0.000
52	A	76	SER	0	-0.029	-0.011	36.726	-0.009	-0.009	0.000	0.000	0.000	0.000
53	A	77	ARG	1	0.883	0.950	37.838	0.108	0.108	0.000	0.000	0.000	0.000
54	A	78	TRP	0	-0.005	-0.020	34.180	-0.012	-0.012	0.000	0.000	0.000	0.000
55	A	79	GLU	-1	-0.932	-0.979	34.927	-0.133	-0.133	0.000	0.000	0.000	0.000
56	A	80	LEU	0	-0.015	-0.006	34.789	-0.005	-0.005	0.000	0.000	0.000	0.000
57	A	81	ASP	-1	-0.766	-0.870	29.430	-0.205	-0.205	0.000	0.000	0.000	0.000
58	A	82	THR	0	0.013	-0.003	31.527	-0.001	-0.001	0.000	0.000	0.000	0.000
59	A	83	THR	0	0.027	0.028	25.981	-0.007	-0.007	0.000	0.000	0.000	0.000
60	A	84	LEU	0	-0.005	0.008	28.936	-0.001	-0.001	0.000	0.000	0.000	0.000
61	A	85	LEU	0	-0.053	-0.021	30.874	0.010	0.010	0.000	0.000	0.000	0.000
62	A	86	GLU	-1	-0.936	-0.976	34.281	-0.123	-0.123	0.000	0.000	0.000	0.000
63	A	87	SER	0	-0.115	-0.096	36.447	0.001	0.001	0.000	0.000	0.000	0.000
64	A	88	ALA	0	0.048	0.018	39.284	0.000	0.000	0.000	0.000	0.000	0.000
65	A	89	GLU	-1	-0.863	-0.903	41.032	-0.089	-0.089	0.000	0.000	0.000	0.000
66	A	90	VAL	0	0.022	0.010	44.717	0.001	0.001	0.000	0.000	0.000	0.000
67	A	91	THR	0	-0.062	-0.009	47.491	0.000	0.000	0.000	0.000	0.000	0.000
68	A	92	GLN	0	-0.014	-0.021	49.762	0.002	0.002	0.000	0.000	0.000	0.000
69	A	93	GLU	-1	-0.892	-0.957	52.508	-0.059	-0.059	0.000	0.000	0.000	0.000
70	A	94	ASN	0	-0.094	-0.035	54.963	0.001	0.001	0.000	0.000	0.000	0.000
71	A	95	PRO	0	0.040	0.033	54.545	0.001	0.001	0.000	0.000	0.000	0.000
72	A	96	PHE	0	0.022	0.008	48.537	-0.002	-0.002	0.000	0.000	0.000	0.000
73	A	97	THR	0	-0.026	-0.032	48.736	0.000	0.000	0.000	0.000	0.000	0.000
74	A	98	VAL	0	0.021	0.013	43.405	-0.001	-0.001	0.000	0.000	0.000	0.000
75	A	99	THR	0	-0.050	-0.033	44.315	0.000	0.000	0.000	0.000	0.000	0.000
76	A	100	TYR	0	0.026	0.000	38.447	-0.002	-0.002	0.000	0.000	0.000	0.000
77	A	101	LYS	1	0.937	0.978	39.204	0.092	0.092	0.000	0.000	0.000	0.000
78	A	102	ILE	0	-0.015	-0.012	33.468	-0.007	-0.007	0.000	0.000	0.000	0.000
79	A	103	ARG	1	0.907	0.960	30.143	0.167	0.167	0.000	0.000	0.000	0.000
80	A	104	PRO	0	-0.033	-0.021	32.444	-0.001	-0.001	0.000	0.000	0.000	0.000
81	A	105	GLU	-1	-0.875	-0.954	27.562	-0.159	-0.159	0.000	0.000	0.000	0.000
82	A	106	ALA	0	-0.029	0.004	27.616	-0.010	-0.010	0.000	0.000	0.000	0.000
83	A	107	GLN	0	-0.035	-0.024	23.641	0.033	0.033	0.000	0.000	0.000	0.000
84	A	108	TRP	0	0.000	-0.017	25.904	-0.024	-0.024	0.000	0.000	0.000	0.000
85	A	109	THR	0	-0.027	-0.005	20.670	0.000	0.000	0.000	0.000	0.000	0.000
86	A	110	ASP	-1	-0.814	-0.912	22.620	-0.110	-0.110	0.000	0.000	0.000	0.000
87	A	111	ASN	0	-0.073	-0.046	24.001	0.001	0.001	0.000	0.000	0.000	0.000
88	A	112	ALA	0	0.010	0.039	26.617	0.006	0.006	0.000	0.000	0.000	0.000
89	A	113	PRO	0	0.013	0.002	29.142	-0.012	-0.012	0.000	0.000	0.000	0.000
90	A	114	ILE	0	-0.015	0.008	27.589	0.005	0.005	0.000	0.000	0.000	0.000
91	A	115	ALA	0	-0.007	-0.010	31.795	0.000	0.000	0.000	0.000	0.000	0.000
92	A	116	ALA	0	0.022	-0.007	35.586	0.000	0.000	0.000	0.000	0.000	0.000
93	A	117	ASP	-1	-0.912	-0.957	37.430	-0.067	-0.067	0.000	0.000	0.000	0.000
94	A	118	ASP	-1	-0.759	-0.885	33.549	-0.098	-0.098	0.000	0.000	0.000	0.000
95	A	119	TYR	0	-0.027	-0.025	35.301	0.000	0.000	0.000	0.000	0.000	0.000
96	A	120	TRP	0	-0.017	-0.018	38.449	0.003	0.003	0.000	0.000	0.000	0.000
97	A	121	TYR	0	0.020	-0.003	35.209	0.003	0.003	0.000	0.000	0.000	0.000
98	A	122	LEU	0	0.022	0.017	35.453	0.003	0.003	0.000	0.000	0.000	0.000
99	A	123	TRP	0	0.053	0.028	38.451	0.003	0.003	0.000	0.000	0.000	0.000
100	A	124	ARG	1	0.900	0.957	42.101	0.053	0.053	0.000	0.000	0.000	0.000
101	A	125	GLN	0	-0.030	0.005	38.192	0.005	0.005	0.000	0.000	0.000	0.000
102	A	126	MET	0	-0.023	-0.004	39.412	0.001	0.001	0.000	0.000	0.000	0.000
103	A	127	VAL	0	0.003	0.015	41.949	0.002	0.002	0.000	0.000	0.000	0.000
104	A	128	SER	0	-0.084	-0.064	44.123	0.003	0.003	0.000	0.000	0.000	0.000
105	A	129	GLN	0	-0.069	-0.027	40.273	0.004	0.004	0.000	0.000	0.000	0.000
106	A	130	PRO	0	0.044	0.019	43.384	-0.001	-0.001	0.000	0.000	0.000	0.000
107	A	131	GLY	0	-0.005	-0.007	42.188	-0.001	-0.001	0.000	0.000	0.000	0.000
108	A	132	VAL	0	-0.014	0.000	39.703	-0.004	-0.004	0.000	0.000	0.000	0.000
109	A	133	VAL	0	-0.044	-0.035	37.098	0.003	0.003	0.000	0.000	0.000	0.000
110	A	134	ASP	-1	-0.803	-0.883	40.426	-0.066	-0.066	0.000	0.000	0.000	0.000
111	A	135	PRO	0	0.045	0.031	43.421	-0.003	-0.003	0.000	0.000	0.000	0.000
112	A	136	ALA	0	0.026	0.016	44.531	0.001	0.001	0.000	0.000	0.000	0.000
113	A	137	GLY	0	0.048	0.015	45.627	0.001	0.001	0.000	0.000	0.000	0.000
114	A	138	TYR	0	0.037	-0.007	38.639	-0.001	-0.001	0.000	0.000	0.000	0.000
115	A	139	ASP	-1	-0.844	-0.920	45.224	-0.050	-0.050	0.000	0.000	0.000	0.000
116	A	140	LEU	0	-0.079	-0.019	48.574	0.003	0.003	0.000	0.000	0.000	0.000
117	A	141	ILE	0	-0.058	-0.015	44.068	0.001	0.001	0.000	0.000	0.000	0.000
118	A	142	THR	0	-0.068	-0.048	48.515	0.003	0.003	0.000	0.000	0.000	0.000
119	A	143	GLY	0	-0.019	-0.019	48.557	0.003	0.003	0.000	0.000	0.000	0.000
120	A	144	VAL	0	-0.007	0.010	42.131	-0.002	-0.002	0.000	0.000	0.000	0.000
121	A	145	GLN	0	-0.024	-0.009	45.536	0.003	0.003	0.000	0.000	0.000	0.000
122	A	146	SER	0	0.027	0.009	41.549	-0.004	-0.004	0.000	0.000	0.000	0.000
123	A	147	VAL	0	-0.024	-0.026	43.153	0.004	0.004	0.000	0.000	0.000	0.000
124	A	148	GLU	-1	-0.889	-0.949	41.878	-0.072	-0.072	0.000	0.000	0.000	0.000
125	A	149	GLY	0	-0.013	-0.005	40.342	-0.004	-0.004	0.000	0.000	0.000	0.000
126	A	150	GLY	0	0.004	0.014	38.690	-0.003	-0.003	0.000	0.000	0.000	0.000
127	A	151	LYS	1	0.819	0.911	31.821	0.121	0.121	0.000	0.000	0.000	0.000
128	A	152	GLN	0	0.019	0.020	38.085	-0.006	-0.006	0.000	0.000	0.000	0.000
129	A	153	ALA	0	0.010	0.008	40.074	0.005	0.005	0.000	0.000	0.000	0.000
130	A	154	VAL	0	-0.020	-0.007	42.017	-0.002	-0.002	0.000	0.000	0.000	0.000
131	A	155	VAL	0	0.023	0.013	42.883	0.003	0.003	0.000	0.000	0.000	0.000
132	A	156	THR	0	0.000	0.017	46.076	0.000	0.000	0.000	0.000	0.000	0.000
133	A	157	PHE	0	-0.001	0.002	45.188	-0.001	-0.001	0.000	0.000	0.000	0.000
134	A	158	SER	0	-0.003	0.003	51.054	0.001	0.001	0.000	0.000	0.000	0.000
135	A	159	GLN	0	-0.013	-0.008	53.119	0.004	0.004	0.000	0.000	0.000	0.000
136	A	160	PRO	0	0.022	0.008	52.507	-0.002	-0.002	0.000	0.000	0.000	0.000
137	A	161	TYR	0	0.027	0.002	44.622	0.000	0.000	0.000	0.000	0.000	0.000
138	A	162	PRO	0	0.035	0.009	47.845	-0.004	-0.004	0.000	0.000	0.000	0.000
139	A	163	ALA	0	-0.001	0.011	44.409	-0.004	-0.004	0.000	0.000	0.000	0.000
140	A	164	TRP	0	0.016	-0.006	41.702	-0.005	-0.005	0.000	0.000	0.000	0.000
141	A	165	ARG	1	0.894	0.959	39.840	0.090	0.090	0.000	0.000	0.000	0.000
142	A	166	GLU	-1	-0.804	-0.890	38.615	-0.100	-0.100	0.000	0.000	0.000	0.000
143	A	167	LEU	0	-0.066	-0.021	38.648	0.000	0.000	0.000	0.000	0.000	0.000
144	A	168	PHE	0	-0.046	-0.029	37.029	-0.003	-0.003	0.000	0.000	0.000	0.000
145	A	169	ASN	0	0.060	0.051	33.465	-0.011	-0.011	0.000	0.000	0.000	0.000
146	A	170	ASP	-1	-0.886	-0.956	30.193	-0.133	-0.133	0.000	0.000	0.000	0.000
147	A	171	ILE	0	-0.027	0.003	31.265	0.011	0.011	0.000	0.000	0.000	0.000
148	A	172	LEU	0	0.005	-0.007	29.924	-0.008	-0.008	0.000	0.000	0.000	0.000
149	A	173	PRO	0	0.025	0.023	28.014	0.005	0.005	0.000	0.000	0.000	0.000
150	A	174	ALA	0	0.032	0.007	31.078	0.007	0.007	0.000	0.000	0.000	0.000
151	A	175	HIS	0	-0.106	-0.075	29.631	0.009	0.009	0.000	0.000	0.000	0.000
152	A	176	ILE	0	-0.020	-0.004	28.172	0.005	0.005	0.000	0.000	0.000	0.000
153	A	177	VAL	0	-0.003	-0.016	31.036	0.007	0.007	0.000	0.000	0.000	0.000
154	A	178	LYS	1	0.833	0.917	32.998	0.048	0.048	0.000	0.000	0.000	0.000
155	A	179	ASP	-1	-0.847	-0.919	34.350	-0.037	-0.037	0.000	0.000	0.000	0.000
156	A	180	ILE	0	-0.056	0.003	28.492	0.006	0.006	0.000	0.000	0.000	0.000
157	A	181	PRO	0	0.021	-0.009	31.698	0.001	0.001	0.000	0.000	0.000	0.000
158	A	182	GLY	0	0.015	0.011	33.241	-0.003	-0.003	0.000	0.000	0.000	0.000
159	A	183	GLY	0	0.002	0.008	35.139	-0.001	-0.001	0.000	0.000	0.000	0.000
160	A	184	PHE	0	0.046	0.005	34.342	-0.005	-0.005	0.000	0.000	0.000	0.000
161	A	185	GLY	0	0.017	0.013	35.226	-0.004	-0.004	0.000	0.000	0.000	0.000
162	A	186	ALA	0	0.017	-0.011	34.460	0.000	0.000	0.000	0.000	0.000	0.000
163	A	187	GLY	0	-0.021	0.003	32.269	0.001	0.001	0.000	0.000	0.000	0.000
164	A	188	LEU	0	-0.005	-0.007	28.033	-0.001	-0.001	0.000	0.000	0.000	0.000
165	A	189	ALA	0	0.016	0.023	28.549	-0.008	-0.008	0.000	0.000	0.000	0.000
166	A	190	ARG	1	0.851	0.888	26.258	0.059	0.059	0.000	0.000	0.000	0.000
167	A	191	ALA	0	-0.007	0.005	24.404	0.004	0.004	0.000	0.000	0.000	0.000
168	A	192	MET	0	0.047	0.018	22.805	0.002	0.002	0.000	0.000	0.000	0.000
169	A	193	PRO	0	-0.015	0.006	22.609	-0.015	-0.015	0.000	0.000	0.000	0.000
170	A	194	VAL	0	0.002	0.003	22.724	-0.009	-0.009	0.000	0.000	0.000	0.000
171	A	195	THR	0	-0.008	-0.005	21.690	-0.006	-0.006	0.000	0.000	0.000	0.000
172	A	196	GLY	0	0.051	0.002	24.154	0.006	0.006	0.000	0.000	0.000	0.000
173	A	197	GLY	0	0.023	0.028	22.626	0.011	0.011	0.000	0.000	0.000	0.000
174	A	198	GLN	0	-0.006	-0.007	18.616	-0.018	-0.018	0.000	0.000	0.000	0.000
175	A	199	PHE	0	-0.004	-0.003	14.409	-0.057	-0.057	0.000	0.000	0.000	0.000
176	A	200	ARG	1	0.831	0.903	12.692	0.436	0.436	0.000	0.000	0.000	0.000
177	A	201	VAL	0	0.005	-0.018	16.859	-0.037	-0.037	0.000	0.000	0.000	0.000
178	A	202	GLU	-1	-0.878	-0.895	12.605	-0.249	-0.249	0.000	0.000	0.000	0.000
179	A	203	THR	0	-0.050	-0.042	15.222	0.039	0.039	0.000	0.000	0.000	0.000
180	A	204	ILE	0	0.036	0.024	17.488	-0.025	-0.025	0.000	0.000	0.000	0.000
181	A	205	ASP	-1	-0.853	-0.929	19.041	0.030	0.030	0.000	0.000	0.000	0.000
182	A	206	PRO	0	0.031	-0.005	20.990	-0.005	-0.005	0.000	0.000	0.000	0.000
183	A	207	GLN	0	-0.041	-0.007	22.650	0.006	0.006	0.000	0.000	0.000	0.000
184	A	208	ARG	1	0.773	0.848	15.471	-0.020	-0.020	0.000	0.000	0.000	0.000
185	A	209	ASP	-1	-0.805	-0.885	20.419	-0.064	-0.064	0.000	0.000	0.000	0.000
186	A	210	GLU	-1	-0.866	-0.914	15.734	-0.066	-0.066	0.000	0.000	0.000	0.000
187	A	211	ILE	0	0.003	0.000	17.794	0.019	0.019	0.000	0.000	0.000	0.000
188	A	212	LEU	0	-0.023	0.007	10.790	-0.037	-0.037	0.000	0.000	0.000	0.000
189	A	213	LEU	0	0.016	0.013	14.560	0.035	0.035	0.000	0.000	0.000	0.000
190	A	214	ALA	0	0.028	0.012	12.009	-0.110	-0.110	0.000	0.000	0.000	0.000
191	A	215	ARG	1	0.869	0.927	9.573	1.311	1.311	0.000	0.000	0.000	0.000
192	A	216	ASN	0	-0.016	-0.018	14.131	0.028	0.028	0.000	0.000	0.000	0.000
193	A	217	ASP	-1	-0.917	-0.972	13.300	-0.591	-0.591	0.000	0.000	0.000	0.000
194	A	218	ARG	1	0.828	0.922	16.346	0.192	0.192	0.000	0.000	0.000	0.000
195	A	219	PHE	0	-0.011	0.006	19.319	0.035	0.035	0.000	0.000	0.000	0.000
196	A	220	TRP	0	-0.006	-0.010	21.127	-0.015	-0.015	0.000	0.000	0.000	0.000
197	A	221	SER	0	-0.008	0.004	22.643	0.012	0.012	0.000	0.000	0.000	0.000
198	A	222	VAL	0	-0.016	-0.014	20.462	-0.029	-0.029	0.000	0.000	0.000	0.000
199	A	223	PRO	0	0.026	0.010	16.205	-0.002	-0.002	0.000	0.000	0.000	0.000
200	A	224	ALA	0	0.002	0.016	15.587	0.002	0.002	0.000	0.000	0.000	0.000
201	A	225	LYS	1	0.830	0.896	14.194	0.462	0.462	0.000	0.000	0.000	0.000
202	A	226	PRO	0	-0.016	0.011	11.070	-0.200	-0.200	0.000	0.000	0.000	0.000
203	A	227	ASP	-1	-0.809	-0.867	6.966	-2.709	-2.709	0.000	0.000	0.000	0.000
204	A	228	LEU	0	-0.016	-0.015	6.944	0.240	0.240	0.000	0.000	0.000	0.000
205	A	229	VAL	0	0.017	0.002	10.427	-0.071	-0.071	0.000	0.000	0.000	0.000
206	A	230	LEU	0	-0.033	-0.002	11.494	0.066	0.066	0.000	0.000	0.000	0.000
207	A	231	PHE	0	0.024	0.008	13.594	0.005	0.005	0.000	0.000	0.000	0.000
208	A	232	ARG	1	0.944	0.962	13.311	0.176	0.176	0.000	0.000	0.000	0.000
209	A	233	ARG	1	0.861	0.921	18.161	0.023	0.023	0.000	0.000	0.000	0.000
210	A	234	GLY	0	-0.006	0.001	20.197	0.001	0.001	0.000	0.000	0.000	0.000
211	A	235	GLY	0	-0.025	-0.006	21.878	0.010	0.010	0.000	0.000	0.000	0.000
212	A	236	ALA	0	0.018	0.003	24.309	-0.005	-0.005	0.000	0.000	0.000	0.000
213	A	237	PRO	0	0.072	0.023	25.607	-0.004	-0.004	0.000	0.000	0.000	0.000
214	A	238	ALA	0	0.010	0.002	26.110	-0.006	-0.006	0.000	0.000	0.000	0.000
215	A	239	ALA	0	-0.013	0.001	22.734	0.000	0.000	0.000	0.000	0.000	0.000
216	A	240	LEU	0	0.046	0.028	20.565	-0.005	-0.005	0.000	0.000	0.000	0.000
217	A	241	ALA	0	-0.009	-0.017	21.430	-0.014	-0.014	0.000	0.000	0.000	0.000
218	A	242	ASP	-1	-0.835	-0.910	21.650	-0.043	-0.043	0.000	0.000	0.000	0.000
219	A	243	SER	0	0.026	0.036	16.635	-0.014	-0.014	0.000	0.000	0.000	0.000
220	A	244	ILE	0	-0.006	-0.015	17.216	-0.022	-0.022	0.000	0.000	0.000	0.000
221	A	245	ARG	1	0.831	0.911	18.935	0.048	0.048	0.000	0.000	0.000	0.000
222	A	246	ASN	0	-0.053	-0.027	16.668	-0.003	-0.003	0.000	0.000	0.000	0.000
223	A	247	GLY	0	-0.005	0.017	15.167	-0.006	-0.006	0.000	0.000	0.000	0.000
224	A	248	ASP	-1	-0.934	-0.968	12.469	-0.152	-0.152	0.000	0.000	0.000	0.000
225	A	249	THR	0	-0.070	-0.049	12.923	-0.050	-0.050	0.000	0.000	0.000	0.000
226	A	250	GLN	0	-0.052	-0.015	11.851	-0.088	-0.088	0.000	0.000	0.000	0.000
227	A	251	VAL	0	0.041	0.020	15.930	0.020	0.020	0.000	0.000	0.000	0.000
228	A	252	ALA	0	-0.014	-0.003	18.777	0.009	0.009	0.000	0.000	0.000	0.000
229	A	253	GLN	0	-0.010	-0.009	21.544	-0.013	-0.013	0.000	0.000	0.000	0.000
230	A	254	VAL	0	-0.011	0.003	23.820	0.003	0.003	0.000	0.000	0.000	0.000
231	A	255	HIS	1	0.789	0.840	26.540	0.090	0.090	0.000	0.000	0.000	0.000
232	A	256	GLY	0	0.056	0.027	29.674	0.002	0.002	0.000	0.000	0.000	0.000
233	A	257	GLY	0	0.082	0.072	31.777	-0.003	-0.003	0.000	0.000	0.000	0.000
234	A	258	ALA	0	0.003	-0.019	33.712	-0.005	-0.005	0.000	0.000	0.000	0.000
235	A	259	ALA	0	0.020	0.011	34.917	-0.002	-0.002	0.000	0.000	0.000	0.000
236	A	260	THR	0	0.033	0.008	28.902	0.002	0.002	0.000	0.000	0.000	0.000
237	A	261	PHE	0	0.000	0.006	29.884	-0.005	-0.005	0.000	0.000	0.000	0.000
238	A	262	ALA	0	0.012	0.006	30.763	-0.005	-0.005	0.000	0.000	0.000	0.000
239	A	263	GLN	0	-0.043	-0.023	28.205	-0.002	-0.002	0.000	0.000	0.000	0.000
240	A	264	LEU	0	0.000	-0.013	24.453	-0.002	-0.002	0.000	0.000	0.000	0.000
241	A	265	SER	0	-0.007	-0.006	26.737	-0.006	-0.006	0.000	0.000	0.000	0.000
242	A	266	ALA	0	-0.038	-0.003	29.260	-0.001	-0.001	0.000	0.000	0.000	0.000
243	A	267	ILE	0	-0.081	-0.023	22.916	0.008	0.008	0.000	0.000	0.000	0.000
244	A	268	PRO	0	0.008	-0.012	25.094	-0.008	-0.008	0.000	0.000	0.000	0.000
245	A	269	ASP	-1	-0.916	-0.956	23.491	-0.155	-0.155	0.000	0.000	0.000	0.000
246	A	270	VAL	0	-0.044	-0.004	22.131	-0.024	-0.024	0.000	0.000	0.000	0.000
247	A	271	ARG	1	0.831	0.922	21.783	0.258	0.258	0.000	0.000	0.000	0.000
248	A	272	THR	0	0.020	-0.007	25.284	-0.009	-0.009	0.000	0.000	0.000	0.000
249	A	273	ALA	0	0.015	0.006	27.859	0.004	0.004	0.000	0.000	0.000	0.000
250	A	274	ARG	1	0.853	0.915	29.756	0.083	0.083	0.000	0.000	0.000	0.000
251	A	275	ILE	0	-0.004	0.007	28.431	0.002	0.002	0.000	0.000	0.000	0.000
252	A	276	VAL	0	0.013	0.006	32.419	0.004	0.004	0.000	0.000	0.000	0.000
253	A	277	THR	0	-0.003	-0.008	31.311	-0.011	-0.011	0.000	0.000	0.000	0.000
254	A	278	PRO	0	0.010	0.022	31.711	0.009	0.009	0.000	0.000	0.000	0.000
255	A	279	ARG	1	0.798	0.875	33.228	0.084	0.084	0.000	0.000	0.000	0.000
256	A	280	VAL	0	0.018	0.003	36.799	0.000	0.000	0.000	0.000	0.000	0.000
257	A	281	MET	0	-0.023	0.016	39.113	0.002	0.002	0.000	0.000	0.000	0.000
258	A	282	GLN	0	0.022	0.005	41.391	0.002	0.002	0.000	0.000	0.000	0.000
259	A	283	LEU	0	0.027	0.023	44.895	0.001	0.001	0.000	0.000	0.000	0.000
260	A	284	THR	0	-0.049	-0.028	47.606	-0.001	-0.001	0.000	0.000	0.000	0.000
261	A	285	LEU	0	0.004	-0.005	49.929	0.002	0.002	0.000	0.000	0.000	0.000
262	A	286	ARG	1	0.857	0.926	51.244	0.028	0.028	0.000	0.000	0.000	0.000
263	A	287	ALA	0	0.038	0.005	54.686	0.002	0.002	0.000	0.000	0.000	0.000
264	A	288	GLN	0	0.019	0.016	54.500	0.001	0.001	0.000	0.000	0.000	0.000
265	A	289	GLN	0	-0.028	-0.010	56.590	0.001	0.001	0.000	0.000	0.000	0.000
266	A	290	PRO	0	0.039	0.006	59.539	0.000	0.000	0.000	0.000	0.000	0.000
267	A	291	LYS	1	0.798	0.879	57.565	0.019	0.019	0.000	0.000	0.000	0.000
268	A	292	LEU	0	-0.034	-0.014	56.449	0.000	0.000	0.000	0.000	0.000	0.000
269	A	293	ALA	0	0.034	0.033	60.812	-0.001	-0.001	0.000	0.000	0.000	0.000
270	A	294	ASP	-1	-0.835	-0.914	63.143	-0.022	-0.022	0.000	0.000	0.000	0.000
271	A	295	PRO	0	-0.007	-0.023	62.234	0.000	0.000	0.000	0.000	0.000	0.000
272	A	296	GLN	0	0.043	0.015	62.389	-0.001	-0.001	0.000	0.000	0.000	0.000
273	A	297	VAL	0	0.013	0.020	61.342	0.000	0.000	0.000	0.000	0.000	0.000
274	A	298	ARG	1	0.798	0.889	58.168	0.027	0.027	0.000	0.000	0.000	0.000
275	A	299	LYS	1	0.874	0.936	58.402	0.027	0.027	0.000	0.000	0.000	0.000
276	A	300	ALA	0	0.029	0.030	59.639	-0.001	-0.001	0.000	0.000	0.000	0.000
277	A	301	ILE	0	-0.019	-0.019	55.518	0.000	0.000	0.000	0.000	0.000	0.000
278	A	302	LEU	0	-0.023	-0.025	53.148	0.000	0.000	0.000	0.000	0.000	0.000
279	A	303	GLY	0	0.009	0.012	55.369	-0.001	-0.001	0.000	0.000	0.000	0.000
280	A	304	LEU	0	-0.075	-0.035	57.588	0.001	0.001	0.000	0.000	0.000	0.000
281	A	305	ILE	0	-0.072	-0.028	51.059	0.001	0.001	0.000	0.000	0.000	0.000
282	A	306	ASP	-1	-0.876	-0.927	51.309	-0.032	-0.032	0.000	0.000	0.000	0.000
283	A	307	VAL	0	0.037	-0.008	48.014	0.000	0.000	0.000	0.000	0.000	0.000
284	A	308	ASP	-1	-0.891	-0.945	47.484	-0.042	-0.042	0.000	0.000	0.000	0.000
285	A	309	LEU	0	-0.038	-0.011	46.630	-0.001	-0.001	0.000	0.000	0.000	0.000
286	A	310	LEU	0	-0.028	-0.014	45.689	-0.001	-0.001	0.000	0.000	0.000	0.000
287	A	311	ALA	0	0.023	0.010	43.130	-0.002	-0.002	0.000	0.000	0.000	0.000
288	A	312	SER	0	-0.052	-0.025	41.699	-0.002	-0.002	0.000	0.000	0.000	0.000
289	A	313	VAL	0	-0.002	0.010	41.093	-0.001	-0.001	0.000	0.000	0.000	0.000
290	A	314	GLY	0	-0.022	-0.017	39.666	-0.001	-0.001	0.000	0.000	0.000	0.000
291	A	315	ALA	0	-0.116	-0.060	37.362	-0.004	-0.004	0.000	0.000	0.000	0.000
292	A	316	GLY	0	0.024	0.004	36.413	-0.003	-0.003	0.000	0.000	0.000	0.000
293	A	317	ASP	-1	-0.921	-0.957	37.494	-0.035	-0.035	0.000	0.000	0.000	0.000
294	A	318	ASP	-1	-1.002	-0.997	32.507	-0.054	-0.054	0.000	0.000	0.000	0.000
295	A	319	ASN	0	-0.004	-0.041	33.766	-0.009	-0.009	0.000	0.000	0.000	0.000
296	A	320	THR	0	-0.055	-0.011	35.512	0.003	0.003	0.000	0.000	0.000	0.000
297	A	321	VAL	0	0.003	0.000	37.907	-0.004	-0.004	0.000	0.000	0.000	0.000
298	A	322	THR	0	-0.019	0.002	39.314	0.000	0.000	0.000	0.000	0.000	0.000
299	A	323	LEU	0	0.053	0.021	41.383	-0.001	-0.001	0.000	0.000	0.000	0.000
300	A	324	ALA	0	-0.026	-0.007	43.585	-0.003	-0.003	0.000	0.000	0.000	0.000
301	A	325	GLN	0	0.016	-0.007	45.410	0.002	0.002	0.000	0.000	0.000	0.000
302	A	326	ALA	0	0.007	0.012	48.233	0.002	0.002	0.000	0.000	0.000	0.000
303	A	327	GLN	0	-0.054	-0.020	48.466	-0.002	-0.002	0.000	0.000	0.000	0.000
304	A	328	VAL	0	-0.037	-0.018	47.906	-0.002	-0.002	0.000	0.000	0.000	0.000
305	A	329	ARG	1	0.900	0.965	45.848	0.058	0.058	0.000	0.000	0.000	0.000
306	A	330	SER	0	-0.014	-0.014	41.345	0.002	0.002	0.000	0.000	0.000	0.000
307	A	331	PRO	0	-0.022	-0.031	41.535	-0.001	-0.001	0.000	0.000	0.000	0.000
308	A	332	SER	0	-0.028	0.002	38.588	-0.001	-0.001	0.000	0.000	0.000	0.000
309	A	333	ASP	-1	-0.842	-0.912	40.454	-0.082	-0.082	0.000	0.000	0.000	0.000
310	A	334	PRO	0	0.010	0.002	41.948	0.003	0.003	0.000	0.000	0.000	0.000
311	A	335	GLY	0	-0.003	0.003	44.445	0.002	0.002	0.000	0.000	0.000	0.000
312	A	336	TYR	0	-0.030	-0.002	45.481	0.005	0.005	0.000	0.000	0.000	0.000
313	A	337	VAL	0	-0.006	-0.007	47.444	0.000	0.000	0.000	0.000	0.000	0.000
314	A	338	PRO	0	-0.033	-0.010	49.524	0.000	0.000	0.000	0.000	0.000	0.000
315	A	339	THR	0	-0.023	-0.046	51.347	0.001	0.001	0.000	0.000	0.000	0.000
316	A	340	ALA	0	-0.023	-0.003	52.564	0.002	0.002	0.000	0.000	0.000	0.000
317	A	341	PRO	0	-0.017	-0.010	54.533	0.001	0.001	0.000	0.000	0.000	0.000
318	A	342	PRO	0	-0.027	-0.016	57.148	0.000	0.000	0.000	0.000	0.000	0.000
319	A	343	ALA	0	0.015	0.016	56.282	0.000	0.000	0.000	0.000	0.000	0.000
320	A	344	MET	0	-0.019	0.012	58.087	0.001	0.001	0.000	0.000	0.000	0.000
321	A	345	THR	0	0.024	0.016	59.427	0.000	0.000	0.000	0.000	0.000	0.000
322	A	346	ARG	1	1.000	0.991	59.476	0.018	0.018	0.000	0.000	0.000	0.000
323	A	347	ASP	-1	-0.913	-0.974	61.824	-0.017	-0.017	0.000	0.000	0.000	0.000
324	A	348	ASP	-1	-0.866	-0.934	64.286	-0.021	-0.021	0.000	0.000	0.000	0.000
325	A	349	ALA	0	-0.006	-0.001	61.264	0.000	0.000	0.000	0.000	0.000	0.000
326	A	350	LEU	0	-0.041	-0.036	63.050	0.000	0.000	0.000	0.000	0.000	0.000
327	A	351	GLU	-1	-0.854	-0.913	65.379	-0.015	-0.015	0.000	0.000	0.000	0.000
328	A	352	LEU	0	0.002	-0.001	63.863	0.000	0.000	0.000	0.000	0.000	0.000
329	A	353	LEU	0	-0.034	-0.018	62.300	0.000	0.000	0.000	0.000	0.000	0.000
330	A	354	ARG	1	0.869	0.922	66.618	0.016	0.016	0.000	0.000	0.000	0.000
331	A	355	ASP	-1	-0.908	-0.938	70.125	-0.017	-0.017	0.000	0.000	0.000	0.000
332	A	356	ALA	0	-0.072	-0.018	67.560	0.000	0.000	0.000	0.000	0.000	0.000
333	A	357	GLY	0	-0.044	-0.022	69.530	0.000	0.000	0.000	0.000	0.000	0.000
334	A	358	TYR	0	-0.076	-0.038	64.633	0.001	0.001	0.000	0.000	0.000	0.000
335	A	359	VAL	0	0.009	0.000	69.295	0.000	0.000	0.000	0.000	0.000	0.000
336	A	360	SER	0	-0.064	-0.055	67.982	0.000	0.000	0.000	0.000	0.000	0.000
337	A	361	GLU	-1	-0.817	-0.883	68.795	-0.008	-0.008	0.000	0.000	0.000	0.000
338	A	362	PRO	0	0.055	0.007	68.654	0.000	0.000	0.000	0.000	0.000	0.000
339	A	363	VAL	0	-0.027	-0.012	64.434	0.000	0.000	0.000	0.000	0.000	0.000
340	A	364	PRO	0	-0.012	-0.007	67.354	0.001	0.001	0.000	0.000	0.000	0.000
341	A	365	PRO	0	-0.007	-0.003	67.627	0.000	0.000	0.000	0.000	0.000	0.000
342	A	366	PRO	0	-0.012	0.007	65.085	0.000	0.000	0.000	0.000	0.000	0.000
343	A	379	ARG	1	0.909	0.949	58.354	0.007	0.007	0.000	0.000	0.000	0.000
344	A	380	GLU	-1	-0.825	-0.900	64.777	-0.010	-0.010	0.000	0.000	0.000	0.000
345	A	381	ARG	1	0.765	0.865	64.130	0.009	0.009	0.000	0.000	0.000	0.000
346	A	382	ILE	0	0.043	0.033	62.949	0.000	0.000	0.000	0.000	0.000	0.000
347	A	383	VAL	0	-0.044	-0.015	65.024	0.000	0.000	0.000	0.000	0.000	0.000
348	A	384	LYS	1	0.909	0.943	67.618	0.016	0.016	0.000	0.000	0.000	0.000
349	A	385	ASP	-1	-0.944	-0.971	69.498	-0.011	-0.011	0.000	0.000	0.000	0.000
350	A	386	GLY	0	0.024	0.016	71.242	0.000	0.000	0.000	0.000	0.000	0.000
351	A	387	VAL	0	-0.045	-0.024	65.559	0.001	0.001	0.000	0.000	0.000	0.000
352	A	388	PRO	0	-0.037	-0.019	63.351	-0.001	-0.001	0.000	0.000	0.000	0.000
353	A	389	LEU	0	0.000	0.018	60.639	0.000	0.000	0.000	0.000	0.000	0.000
354	A	390	THR	0	0.017	0.007	57.314	0.000	0.000	0.000	0.000	0.000	0.000
355	A	391	ILE	0	-0.018	-0.009	53.598	-0.001	-0.001	0.000	0.000	0.000	0.000
356	A	392	VAL	0	0.012	0.007	50.788	0.000	0.000	0.000	0.000	0.000	0.000
357	A	393	LEU	0	0.011	0.005	48.225	-0.002	-0.002	0.000	0.000	0.000	0.000
358	A	394	GLY	0	0.013	0.002	46.958	0.001	0.001	0.000	0.000	0.000	0.000
359	A	395	VAL	0	0.004	0.003	41.018	-0.002	-0.002	0.000	0.000	0.000	0.000
360	A	396	ALA	0	0.038	0.024	38.247	0.002	0.002	0.000	0.000	0.000	0.000
361	A	397	SER	0	0.006	-0.013	38.780	-0.003	-0.003	0.000	0.000	0.000	0.000
362	A	398	ASN	0	-0.043	-0.044	32.965	0.003	0.003	0.000	0.000	0.000	0.000
363	A	399	ASP	-1	-0.804	-0.865	33.730	-0.059	-0.059	0.000	0.000	0.000	0.000
364	A	400	PRO	0	0.028	-0.002	33.082	0.002	0.002	0.000	0.000	0.000	0.000
365	A	401	THR	0	0.035	0.031	35.001	0.002	0.002	0.000	0.000	0.000	0.000
366	A	402	SER	0	0.002	-0.033	37.121	0.002	0.002	0.000	0.000	0.000	0.000
367	A	403	VAL	0	-0.022	-0.014	39.211	0.003	0.003	0.000	0.000	0.000	0.000
368	A	404	ALA	0	-0.015	0.007	39.632	0.003	0.003	0.000	0.000	0.000	0.000
369	A	405	VAL	0	0.048	0.028	41.160	0.002	0.002	0.000	0.000	0.000	0.000
370	A	406	ALA	0	-0.001	-0.005	43.436	0.002	0.002	0.000	0.000	0.000	0.000
371	A	407	ASN	0	-0.057	-0.052	43.654	0.004	0.004	0.000	0.000	0.000	0.000
372	A	408	THR	0	0.060	0.045	45.586	0.001	0.001	0.000	0.000	0.000	0.000
373	A	409	ALA	0	0.009	0.004	47.479	0.001	0.001	0.000	0.000	0.000	0.000
374	A	410	ALA	0	-0.021	-0.017	49.341	0.001	0.001	0.000	0.000	0.000	0.000
375	A	411	ASP	-1	-0.868	-0.942	48.632	-0.017	-0.017	0.000	0.000	0.000	0.000
376	A	412	GLN	0	0.013	0.011	51.473	0.000	0.000	0.000	0.000	0.000	0.000
377	A	413	LEU	0	-0.005	0.001	53.673	0.001	0.001	0.000	0.000	0.000	0.000
378	A	414	ARG	1	0.792	0.875	53.696	0.014	0.014	0.000	0.000	0.000	0.000
379	A	415	ASN	0	-0.123	-0.069	54.462	0.002	0.002	0.000	0.000	0.000	0.000
380	A	416	VAL	0	-0.038	-0.012	57.774	0.001	0.001	0.000	0.000	0.000	0.000
381	A	417	GLY	0	-0.008	0.009	60.033	0.000	0.000	0.000	0.000	0.000	0.000
382	A	418	ILE	0	-0.009	-0.005	57.902	0.000	0.000	0.000	0.000	0.000	0.000
383	A	419	ASP	-1	-0.829	-0.901	57.834	-0.012	-0.012	0.000	0.000	0.000	0.000
384	A	420	ALA	0	-0.014	-0.004	53.541	0.000	0.000	0.000	0.000	0.000	0.000
385	A	421	SER	0	-0.026	-0.010	51.421	0.001	0.001	0.000	0.000	0.000	0.000
386	A	422	VAL	0	0.040	0.023	45.028	-0.002	-0.002	0.000	0.000	0.000	0.000
387	A	423	LEU	0	-0.032	-0.010	47.242	0.002	0.002	0.000	0.000	0.000	0.000
388	A	424	ALA	0	0.000	-0.009	41.592	-0.002	-0.002	0.000	0.000	0.000	0.000
389	A	425	LEU	0	-0.035	-0.020	42.730	0.003	0.003	0.000	0.000	0.000	0.000
390	A	426	ASP	-1	-0.861	-0.926	38.444	-0.027	-0.027	0.000	0.000	0.000	0.000
391	A	427	PRO	0	0.015	-0.011	36.214	0.000	0.000	0.000	0.000	0.000	0.000
392	A	428	VAL	0	0.034	0.016	38.299	-0.001	-0.001	0.000	0.000	0.000	0.000
393	A	429	ALA	0	0.028	0.017	40.948	0.001	0.001	0.000	0.000	0.000	0.000
394	A	430	LEU	0	-0.023	0.008	42.147	0.001	0.001	0.000	0.000	0.000	0.000
395	A	431	TYR	0	0.035	-0.009	40.925	0.001	0.001	0.000	0.000	0.000	0.000
396	A	432	GLY	0	0.022	0.013	44.721	0.000	0.000	0.000	0.000	0.000	0.000
397	A	433	ASP	-1	-0.878	-0.923	46.146	-0.020	-0.020	0.000	0.000	0.000	0.000
398	A	434	ALA	0	-0.021	-0.027	47.640	0.001	0.001	0.000	0.000	0.000	0.000
399	A	435	LEU	0	-0.006	0.008	47.273	0.001	0.001	0.000	0.000	0.000	0.000
400	A	436	VAL	0	-0.005	0.007	49.749	0.001	0.001	0.000	0.000	0.000	0.000
401	A	437	ASN	0	-0.072	-0.041	51.544	0.001	0.001	0.000	0.000	0.000	0.000
402	A	438	ASN	0	-0.057	-0.020	53.853	0.000	0.000	0.000	0.000	0.000	0.000
403	A	439	ARG	1	0.887	0.932	50.890	0.020	0.020	0.000	0.000	0.000	0.000
404	A	440	VAL	0	-0.018	0.002	48.673	0.001	0.001	0.000	0.000	0.000	0.000
405	A	441	ASP	-1	-0.800	-0.877	52.072	-0.021	-0.021	0.000	0.000	0.000	0.000
406	A	442	ALA	0	0.001	-0.003	50.681	-0.001	-0.001	0.000	0.000	0.000	0.000
407	A	443	VAL	0	0.002	0.013	44.864	0.001	0.001	0.000	0.000	0.000	0.000
408	A	444	VAL	0	0.013	0.012	42.499	-0.001	-0.001	0.000	0.000	0.000	0.000
409	A	445	GLY	0	0.015	-0.001	40.613	0.001	0.001	0.000	0.000	0.000	0.000
410	A	446	TRP	0	-0.034	-0.027	36.428	-0.003	-0.003	0.000	0.000	0.000	0.000
411	A	447	ARG	1	0.919	0.963	39.406	0.054	0.054	0.000	0.000	0.000	0.000
412	A	448	GLN	0	0.042	0.024	35.533	-0.001	-0.001	0.000	0.000	0.000	0.000
413	A	449	ALA	0	-0.029	-0.010	37.518	0.005	0.005	0.000	0.000	0.000	0.000
414	A	450	GLY	0	0.029	0.003	37.294	-0.006	-0.006	0.000	0.000	0.000	0.000
415	A	451	GLY	0	0.004	0.014	38.907	-0.004	-0.004	0.000	0.000	0.000	0.000
416	A	452	ASP	-1	-0.783	-0.889	40.583	-0.067	-0.067	0.000	0.000	0.000	0.000
417	A	453	LEU	0	-0.016	-0.006	43.903	0.003	0.003	0.000	0.000	0.000	0.000
418	A	454	ALA	0	0.016	0.008	46.650	0.003	0.003	0.000	0.000	0.000	0.000
419	A	455	THR	0	0.008	-0.023	44.417	0.003	0.003	0.000	0.000	0.000	0.000
420	A	456	VAL	0	-0.020	0.019	43.954	0.003	0.003	0.000	0.000	0.000	0.000
421	A	457	LEU	0	-0.029	-0.015	46.509	0.003	0.003	0.000	0.000	0.000	0.000
422	A	458	ALA	0	0.013	-0.009	50.135	0.003	0.003	0.000	0.000	0.000	0.000
423	A	459	SER	0	-0.016	-0.016	46.774	0.002	0.002	0.000	0.000	0.000	0.000
424	A	460	ARG	1	0.791	0.871	42.255	0.067	0.067	0.000	0.000	0.000	0.000
425	A	461	TYR	0	-0.032	-0.039	49.450	0.002	0.002	0.000	0.000	0.000	0.000
426	A	462	GLY	0	0.002	0.020	52.769	0.002	0.002	0.000	0.000	0.000	0.000
427	A	463	CYS	0	-0.044	-0.045	54.690	0.000	0.000	0.000	0.000	0.000	0.000
428	A	464	ARG	1	0.905	0.941	54.735	0.044	0.044	0.000	0.000	0.000	0.000
429	A	465	ALA	0	0.023	0.039	51.061	0.000	0.000	0.000	0.000	0.000	0.000
430	A	466	LEU	0	-0.065	-0.029	52.328	0.000	0.000	0.000	0.000	0.000	0.000
431	A	467	GLU	-1	-0.982	-0.992	55.038	-0.035	-0.035	0.000	0.000	0.000	0.000
432	A	468	ALA	0	0.004	0.014	53.200	0.000	0.000	0.000	0.000	0.000	0.000
433	A	516	GLN	0	-0.052	-0.037	49.522	0.002	0.002	0.000	0.000	0.000	0.000
434	A	517	ALA	0	-0.047	-0.020	46.923	0.002	0.002	0.000	0.000	0.000	0.000
435	A	518	PRO	0	-0.013	0.017	48.664	-0.002	-0.002	0.000	0.000	0.000	0.000
436	A	519	SER	0	0.004	-0.023	46.854	-0.001	-0.001	0.000	0.000	0.000	0.000
437	A	520	ASN	0	-0.042	-0.017	48.256	0.000	0.000	0.000	0.000	0.000	0.000
438	A	521	ILE	0	-0.021	-0.027	46.615	0.002	0.002	0.000	0.000	0.000	0.000
439	A	522	THR	0	0.016	0.002	50.690	0.002	0.002	0.000	0.000	0.000	0.000
440	A	523	GLY	0	-0.021	-0.011	53.417	0.002	0.002	0.000	0.000	0.000	0.000
441	A	524	ILE	0	-0.044	-0.020	56.254	0.001	0.001	0.000	0.000	0.000	0.000
442	A	526	ASP	-1	-0.719	-0.825	58.518	-0.031	-0.031	0.000	0.000	0.000	0.000
443	A	527	ARG	1	0.987	0.963	60.666	0.032	0.032	0.000	0.000	0.000	0.000
444	A	528	SER	0	-0.112	-0.076	63.020	0.000	0.000	0.000	0.000	0.000	0.000
445	A	529	ILE	0	0.055	0.026	57.401	0.000	0.000	0.000	0.000	0.000	0.000
446	A	530	GLN	0	0.000	-0.004	56.262	-0.001	-0.001	0.000	0.000	0.000	0.000
447	A	531	PRO	0	0.002	-0.009	58.988	-0.001	-0.001	0.000	0.000	0.000	0.000
448	A	532	ARG	1	0.848	0.920	58.607	0.042	0.042	0.000	0.000	0.000	0.000
449	A	533	ILE	0	0.005	0.008	53.683	-0.002	-0.002	0.000	0.000	0.000	0.000
450	A	534	ASP	-1	-0.826	-0.905	54.716	-0.044	-0.044	0.000	0.000	0.000	0.000
451	A	535	ALA	0	0.017	0.018	55.956	-0.001	-0.001	0.000	0.000	0.000	0.000
452	A	536	ALA	0	-0.004	0.004	52.843	-0.002	-0.002	0.000	0.000	0.000	0.000
453	A	537	LEU	0	-0.061	-0.027	49.267	-0.003	-0.003	0.000	0.000	0.000	0.000
454	A	538	ASP	-1	-0.871	-0.928	51.416	-0.051	-0.051	0.000	0.000	0.000	0.000
455	A	539	GLY	0	-0.029	-0.010	53.117	-0.001	-0.001	0.000	0.000	0.000	0.000
456	A	540	THR	0	-0.113	-0.073	53.714	0.001	0.001	0.000	0.000	0.000	0.000
457	A	541	ASP	-1	-0.853	-0.925	56.258	-0.043	-0.043	0.000	0.000	0.000	0.000
458	A	542	ASP	-1	-0.820	-0.915	53.221	-0.059	-0.059	0.000	0.000	0.000	0.000
459	A	543	ILE	0	0.029	0.012	49.286	0.002	0.002	0.000	0.000	0.000	0.000
460	A	544	ALA	0	-0.053	-0.032	51.926	0.001	0.001	0.000	0.000	0.000	0.000
461	A	545	ASP	-1	-0.851	-0.930	53.176	-0.045	-0.045	0.000	0.000	0.000	0.000
462	A	546	VAL	0	-0.070	-0.032	54.848	0.002	0.002	0.000	0.000	0.000	0.000
463	A	547	ILE	0	-0.011	-0.013	49.862	0.002	0.002	0.000	0.000	0.000	0.000
464	A	548	GLN	0	-0.043	-0.012	54.237	0.001	0.001	0.000	0.000	0.000	0.000
465	A	549	ALA	0	-0.055	-0.025	56.810	0.002	0.002	0.000	0.000	0.000	0.000
466	A	550	VAL	0	-0.012	-0.011	55.303	0.002	0.002	0.000	0.000	0.000	0.000
467	A	551	GLU	-1	-0.699	-0.827	51.823	-0.048	-0.048	0.000	0.000	0.000	0.000
468	A	552	PRO	0	0.009	-0.001	56.075	0.001	0.001	0.000	0.000	0.000	0.000
469	A	553	ARG	1	0.828	0.894	59.193	0.034	0.034	0.000	0.000	0.000	0.000
470	A	554	LEU	0	-0.012	0.007	52.826	0.001	0.001	0.000	0.000	0.000	0.000
471	A	555	TRP	0	0.023	0.009	51.139	0.002	0.002	0.000	0.000	0.000	0.000
472	A	556	ASN	0	-0.066	-0.024	56.617	0.002	0.002	0.000	0.000	0.000	0.000
473	A	557	MET	0	-0.015	-0.001	56.404	0.002	0.002	0.000	0.000	0.000	0.000
474	A	558	ALA	0	-0.022	0.004	56.846	0.001	0.001	0.000	0.000	0.000	0.000
475	A	559	THR	0	0.035	0.002	54.156	0.001	0.001	0.000	0.000	0.000	0.000
476	A	560	VAL	0	0.011	0.018	48.871	0.000	0.000	0.000	0.000	0.000	0.000
477	A	561	LEU	0	0.042	0.026	49.485	0.000	0.000	0.000	0.000	0.000	0.000
478	A	562	PRO	0	-0.061	-0.024	46.323	-0.001	-0.001	0.000	0.000	0.000	0.000
479	A	563	ILE	0	0.027	0.017	43.687	0.001	0.001	0.000	0.000	0.000	0.000
480	A	564	LEU	0	-0.006	-0.009	38.913	0.000	0.000	0.000	0.000	0.000	0.000
481	A	565	GLN	0	0.020	-0.008	37.423	0.002	0.002	0.000	0.000	0.000	0.000
482	A	566	ASP	-1	-0.754	-0.838	33.192	-0.086	-0.086	0.000	0.000	0.000	0.000
483	A	567	THR	0	-0.013	-0.001	33.825	-0.005	-0.005	0.000	0.000	0.000	0.000
484	A	568	THR	0	0.016	0.017	28.531	0.001	0.001	0.000	0.000	0.000	0.000
485	A	569	ILE	0	-0.053	-0.018	27.370	-0.002	-0.002	0.000	0.000	0.000	0.000
486	A	570	VAL	0	-0.008	-0.009	25.558	-0.006	-0.006	0.000	0.000	0.000	0.000
487	A	571	ALA	0	-0.003	-0.018	23.176	0.011	0.011	0.000	0.000	0.000	0.000
488	A	572	ALA	0	0.019	0.006	20.556	-0.022	-0.022	0.000	0.000	0.000	0.000
489	A	573	GLY	0	0.029	0.019	19.062	0.023	0.023	0.000	0.000	0.000	0.000
490	A	574	PRO	0	0.031	0.005	19.305	-0.031	-0.031	0.000	0.000	0.000	0.000
491	A	575	SER	0	-0.039	-0.006	14.110	-0.022	-0.022	0.000	0.000	0.000	0.000
492	A	576	VAL	0	-0.006	-0.014	14.421	-0.100	-0.100	0.000	0.000	0.000	0.000
493	A	577	GLN	0	0.001	0.012	15.852	0.056	0.056	0.000	0.000	0.000	0.000
494	A	578	ASN	0	-0.044	-0.055	17.984	0.004	0.004	0.000	0.000	0.000	0.000
495	A	579	VAL	0	0.049	0.052	18.567	0.005	0.005	0.000	0.000	0.000	0.000
496	A	580	SER	0	-0.045	-0.021	21.356	0.034	0.034	0.000	0.000	0.000	0.000
497	A	581	LEU	0	-0.029	-0.014	23.383	-0.002	-0.002	0.000	0.000	0.000	0.000
498	A	582	THR	0	-0.041	-0.044	26.314	0.021	0.021	0.000	0.000	0.000	0.000
499	A	583	GLY	0	0.066	0.036	27.952	-0.016	-0.016	0.000	0.000	0.000	0.000
500	A	584	ALA	0	-0.017	0.006	30.028	0.011	0.011	0.000	0.000	0.000	0.000
501	A	585	VAL	0	0.051	0.012	31.549	-0.006	-0.006	0.000	0.000	0.000	0.000
502	A	586	PRO	0	-0.004	-0.014	32.605	-0.002	-0.002	0.000	0.000	0.000	0.000
503	A	587	VAL	0	-0.021	0.001	27.036	-0.002	-0.002	0.000	0.000	0.000	0.000
504	A	588	GLY	0	0.014	0.017	27.581	-0.006	-0.006	0.000	0.000	0.000	0.000
505	A	589	ILE	0	-0.012	-0.025	22.851	-0.001	-0.001	0.000	0.000	0.000	0.000
506	A	590	VAL	0	0.014	0.007	21.310	-0.020	-0.020	0.000	0.000	0.000	0.000
507	A	591	GLY	0	0.025	0.016	22.415	-0.019	-0.019	0.000	0.000	0.000	0.000
508	A	592	ASP	-1	-0.759	-0.855	22.372	-0.309	-0.309	0.000	0.000	0.000	0.000
509	A	593	ALA	0	0.048	0.009	18.158	-0.036	-0.036	0.000	0.000	0.000	0.000
510	A	594	GLY	0	0.009	0.015	17.233	-0.069	-0.069	0.000	0.000	0.000	0.000
511	A	595	ASP	-1	-0.887	-0.950	17.572	-0.490	-0.490	0.000	0.000	0.000	0.000
512	A	596	TRP	0	-0.083	-0.019	15.734	-0.032	-0.032	0.000	0.000	0.000	0.000
513	A	597	THR	0	0.029	0.007	13.171	-0.094	-0.094	0.000	0.000	0.000	0.000
514	A	598	LYS	1	0.874	0.940	8.217	0.932	0.932	0.000	0.000	0.000	0.000
515	A	599	THR	0	-0.071	-0.032	10.272	-0.018	-0.018	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:25:ALA)