FMO DATABASE

FMODB ID: 2JMRR

Calculation Name: 5AZS-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5AZS

Chain ID: A

ChEMBL ID:

UniProt ID: Q51397

Base Structure: X-ray

Registration Date: 2023-06-22

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

IFIE MAP

IFIE Diagram

Modeling method

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

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	430
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-5963953.397844
FMO2-HF: Nuclear repulsion	5801032.340757
FMO2-HF: Total energy	-162921.057087
FMO2-MP2: Total energy	-163404.795549

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:CYS)

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

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.
-16.766	-9.173	3.112	-4.321	-6.386	-0.025

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

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 : -0.008

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	MET	0	0.026	0.025	3.832	-0.850	1.743	0.304	-1.006	-1.891	0.000
4	A	4	ALA	0	-0.005	-0.013	5.573	-0.575	-0.523	-0.001	-0.006	-0.045	0.000
5	A	5	PRO	0	-0.027	-0.003	8.478	0.272	0.272	0.000	0.000	0.000	0.000
6	A	6	THR	0	0.025	0.022	10.555	0.042	0.042	0.000	0.000	0.000	0.000
7	A	7	TYR	0	-0.073	-0.073	12.429	-0.088	-0.088	0.000	0.000	0.000	0.000
8	A	8	GLU	-1	-0.931	-0.955	15.715	0.361	0.361	0.000	0.000	0.000	0.000
9	A	9	ARG	1	0.735	0.820	18.862	-0.293	-0.293	0.000	0.000	0.000	0.000
10	A	10	PRO	0	0.017	0.011	22.220	-0.006	-0.006	0.000	0.000	0.000	0.000
11	A	11	ALA	0	0.018	0.007	24.384	-0.004	-0.004	0.000	0.000	0.000	0.000
12	A	12	ALA	0	0.014	-0.003	27.513	-0.009	-0.009	0.000	0.000	0.000	0.000
13	A	13	PRO	0	0.013	0.015	29.951	-0.005	-0.005	0.000	0.000	0.000	0.000
14	A	14	VAL	0	-0.063	-0.019	32.482	-0.010	-0.010	0.000	0.000	0.000	0.000
15	A	15	ALA	0	0.021	0.008	35.489	0.003	0.003	0.000	0.000	0.000	0.000
16	A	16	ASP	-1	-0.887	-0.949	36.203	0.124	0.124	0.000	0.000	0.000	0.000
17	A	17	SER	0	-0.045	-0.030	38.166	0.002	0.002	0.000	0.000	0.000	0.000
18	A	18	TRP	0	-0.016	0.005	38.542	-0.002	-0.002	0.000	0.000	0.000	0.000
19	A	19	SER	0	-0.016	-0.003	43.875	-0.001	-0.001	0.000	0.000	0.000	0.000
20	A	33	LEU	0	0.016	-0.005	39.649	-0.001	-0.001	0.000	0.000	0.000	0.000
21	A	34	ASP	-1	-0.787	-0.901	41.166	0.100	0.100	0.000	0.000	0.000	0.000
22	A	35	TRP	0	0.073	0.031	41.862	-0.006	-0.006	0.000	0.000	0.000	0.000
23	A	36	LYS	1	0.793	0.881	44.587	-0.085	-0.085	0.000	0.000	0.000	0.000
24	A	37	SER	0	-0.038	-0.023	45.915	-0.005	-0.005	0.000	0.000	0.000	0.000
25	A	38	PHE	0	-0.022	0.002	46.336	-0.003	-0.003	0.000	0.000	0.000	0.000
26	A	39	ILE	0	0.011	-0.011	47.940	-0.004	-0.004	0.000	0.000	0.000	0.000
27	A	40	VAL	0	0.016	0.000	50.427	0.000	0.000	0.000	0.000	0.000	0.000
28	A	41	ASP	-1	-0.866	-0.913	53.487	0.051	0.051	0.000	0.000	0.000	0.000
29	A	42	ALA	0	0.002	-0.015	54.104	0.002	0.002	0.000	0.000	0.000	0.000
30	A	43	GLU	-1	-0.886	-0.954	54.832	0.046	0.046	0.000	0.000	0.000	0.000
31	A	44	LEU	0	-0.007	-0.006	51.833	0.000	0.000	0.000	0.000	0.000	0.000
32	A	45	ARG	1	0.857	0.928	49.419	-0.067	-0.067	0.000	0.000	0.000	0.000
33	A	46	ARG	1	0.931	0.971	50.177	-0.048	-0.048	0.000	0.000	0.000	0.000
34	A	47	LEU	0	-0.035	-0.027	51.539	0.000	0.000	0.000	0.000	0.000	0.000
35	A	48	VAL	0	-0.001	0.000	46.304	0.000	0.000	0.000	0.000	0.000	0.000
36	A	49	ASP	-1	-0.807	-0.887	46.610	0.078	0.078	0.000	0.000	0.000	0.000
37	A	50	MET	0	-0.018	0.014	47.206	0.000	0.000	0.000	0.000	0.000	0.000
38	A	51	ALA	0	0.029	0.011	47.435	0.000	0.000	0.000	0.000	0.000	0.000
39	A	52	LEU	0	-0.102	-0.053	41.608	0.002	0.002	0.000	0.000	0.000	0.000
40	A	53	ASP	-1	-0.911	-0.926	42.893	0.077	0.077	0.000	0.000	0.000	0.000
41	A	54	ASN	0	-0.013	-0.022	44.535	0.000	0.000	0.000	0.000	0.000	0.000
42	A	55	ASN	0	0.002	0.003	43.899	-0.006	-0.006	0.000	0.000	0.000	0.000
43	A	56	ARG	1	0.888	0.931	43.216	-0.046	-0.046	0.000	0.000	0.000	0.000
44	A	57	SER	0	0.038	0.023	40.698	0.000	0.000	0.000	0.000	0.000	0.000
45	A	58	LEU	0	0.014	0.011	38.013	0.003	0.003	0.000	0.000	0.000	0.000
46	A	59	ARG	1	0.888	0.934	38.185	-0.057	-0.057	0.000	0.000	0.000	0.000
47	A	60	GLN	0	-0.015	-0.011	37.896	0.001	0.001	0.000	0.000	0.000	0.000
48	A	61	THR	0	0.043	0.031	33.936	0.002	0.002	0.000	0.000	0.000	0.000
49	A	62	LEU	0	-0.038	-0.023	33.553	0.009	0.009	0.000	0.000	0.000	0.000
50	A	63	LEU	0	-0.009	-0.008	33.458	0.005	0.005	0.000	0.000	0.000	0.000
51	A	64	ASP	-1	-0.879	-0.936	31.338	0.081	0.081	0.000	0.000	0.000	0.000
52	A	65	ILE	0	-0.043	-0.023	28.776	0.007	0.007	0.000	0.000	0.000	0.000
53	A	66	GLU	-1	-0.829	-0.896	28.136	0.129	0.129	0.000	0.000	0.000	0.000
54	A	67	ALA	0	-0.025	-0.001	28.668	0.000	0.000	0.000	0.000	0.000	0.000
55	A	68	ALA	0	0.013	0.000	25.358	0.001	0.001	0.000	0.000	0.000	0.000
56	A	69	ARG	1	0.778	0.873	23.960	-0.139	-0.139	0.000	0.000	0.000	0.000
57	A	70	ALA	0	-0.044	-0.030	23.642	0.011	0.011	0.000	0.000	0.000	0.000
58	A	71	GLN	0	0.033	0.023	22.802	-0.018	-0.018	0.000	0.000	0.000	0.000
59	A	72	TYR	0	0.021	0.016	16.352	-0.014	-0.014	0.000	0.000	0.000	0.000
60	A	73	ARG	1	0.885	0.938	19.011	-0.121	-0.121	0.000	0.000	0.000	0.000
61	A	74	ILE	0	0.000	0.005	20.556	-0.005	-0.005	0.000	0.000	0.000	0.000
62	A	75	GLN	0	-0.020	-0.017	14.776	0.013	0.013	0.000	0.000	0.000	0.000
63	A	76	ARG	1	0.932	0.961	15.452	-0.275	-0.275	0.000	0.000	0.000	0.000
64	A	77	ALA	0	-0.049	-0.027	15.800	0.012	0.012	0.000	0.000	0.000	0.000
65	A	78	ASP	-1	-0.822	-0.892	14.503	-0.085	-0.085	0.000	0.000	0.000	0.000
66	A	79	ARG	1	0.886	0.943	8.820	-0.874	-0.874	0.000	0.000	0.000	0.000
67	A	80	VAL	0	-0.051	-0.002	12.445	-0.001	-0.001	0.000	0.000	0.000	0.000
68	A	81	PRO	0	0.024	0.027	14.481	-0.030	-0.030	0.000	0.000	0.000	0.000
69	A	82	GLY	0	0.022	0.005	16.973	0.032	0.032	0.000	0.000	0.000	0.000
70	A	83	LEU	0	-0.039	-0.033	20.732	-0.021	-0.021	0.000	0.000	0.000	0.000
71	A	84	ASN	0	-0.005	-0.012	23.927	0.021	0.021	0.000	0.000	0.000	0.000
72	A	85	ALA	0	-0.005	-0.003	27.043	-0.009	-0.009	0.000	0.000	0.000	0.000
73	A	86	ALA	0	-0.010	0.004	30.262	0.005	0.005	0.000	0.000	0.000	0.000
74	A	87	ALA	0	0.016	-0.001	32.039	-0.001	-0.001	0.000	0.000	0.000	0.000
75	A	88	THR	0	-0.018	-0.007	32.534	0.000	0.000	0.000	0.000	0.000	0.000
76	A	89	GLY	0	-0.007	0.002	35.730	-0.002	-0.002	0.000	0.000	0.000	0.000
77	A	90	ASN	0	-0.009	0.004	37.586	0.001	0.001	0.000	0.000	0.000	0.000
78	A	91	ARG	1	0.963	0.979	39.674	0.057	0.057	0.000	0.000	0.000	0.000
79	A	92	GLN	0	-0.025	-0.020	39.415	0.000	0.000	0.000	0.000	0.000	0.000
80	A	93	ARG	1	0.932	0.972	44.542	0.057	0.057	0.000	0.000	0.000	0.000
81	A	94	GLN	0	0.027	0.026	43.675	-0.001	-0.001	0.000	0.000	0.000	0.000
82	A	95	PRO	0	-0.003	-0.016	46.339	0.004	0.004	0.000	0.000	0.000	0.000
83	A	96	ALA	0	-0.033	-0.030	48.627	-0.002	-0.002	0.000	0.000	0.000	0.000
84	A	97	ASP	-1	-0.941	-0.974	48.638	-0.082	-0.082	0.000	0.000	0.000	0.000
85	A	98	LEU	0	0.015	0.016	43.628	-0.002	-0.002	0.000	0.000	0.000	0.000
86	A	99	SER	0	-0.055	-0.051	45.243	-0.005	-0.005	0.000	0.000	0.000	0.000
87	A	100	ALA	0	0.048	0.018	45.308	0.001	0.001	0.000	0.000	0.000	0.000
88	A	101	GLY	0	0.014	0.018	47.201	0.003	0.003	0.000	0.000	0.000	0.000
89	A	102	ASN	0	-0.041	-0.021	49.913	0.004	0.004	0.000	0.000	0.000	0.000
90	A	103	ARG	1	0.891	0.926	51.806	0.064	0.064	0.000	0.000	0.000	0.000
91	A	104	SER	0	-0.007	0.000	50.960	-0.002	-0.002	0.000	0.000	0.000	0.000
92	A	105	GLU	-1	-0.837	-0.860	47.190	-0.073	-0.073	0.000	0.000	0.000	0.000
93	A	106	VAL	0	-0.062	-0.051	48.040	-0.002	-0.002	0.000	0.000	0.000	0.000
94	A	107	ALA	0	0.061	0.049	43.627	0.002	0.002	0.000	0.000	0.000	0.000
95	A	108	SER	0	0.006	-0.022	43.312	0.001	0.001	0.000	0.000	0.000	0.000
96	A	109	SER	0	-0.018	0.000	38.559	-0.003	-0.003	0.000	0.000	0.000	0.000
97	A	110	TYR	0	-0.026	-0.002	38.940	-0.001	-0.001	0.000	0.000	0.000	0.000
98	A	111	GLN	0	-0.006	-0.006	32.554	-0.006	-0.006	0.000	0.000	0.000	0.000
99	A	112	VAL	0	0.015	0.013	34.800	0.003	0.003	0.000	0.000	0.000	0.000
100	A	113	GLY	0	0.043	0.020	32.410	-0.003	-0.003	0.000	0.000	0.000	0.000
101	A	114	LEU	0	-0.009	-0.006	27.290	0.001	0.001	0.000	0.000	0.000	0.000
102	A	115	ALA	0	0.020	0.007	25.922	-0.010	-0.010	0.000	0.000	0.000	0.000
103	A	116	LEU	0	-0.022	0.001	18.102	0.016	0.016	0.000	0.000	0.000	0.000
104	A	117	PRO	0	-0.025	-0.014	20.709	-0.020	-0.020	0.000	0.000	0.000	0.000
105	A	118	GLU	-1	-0.838	-0.919	16.882	-0.420	-0.420	0.000	0.000	0.000	0.000
106	A	119	TYR	0	-0.009	-0.007	11.760	-0.022	-0.022	0.000	0.000	0.000	0.000
107	A	120	GLU	-1	-0.778	-0.855	10.317	-0.709	-0.709	0.000	0.000	0.000	0.000
108	A	121	LEU	0	0.009	0.001	8.938	0.067	0.067	0.000	0.000	0.000	0.000
109	A	122	ASP	-1	-0.778	-0.917	6.386	-0.708	-0.708	0.000	0.000	0.000	0.000
110	A	123	LEU	0	-0.026	-0.025	3.783	0.046	0.386	0.001	-0.110	-0.232	0.000
111	A	124	PHE	0	0.019	-0.008	2.370	-10.195	-6.936	2.292	-2.579	-2.971	-0.031
112	A	125	GLY	0	-0.004	-0.004	3.422	1.557	1.695	-0.004	0.162	-0.297	0.000
113	A	126	ARG	1	0.856	0.898	5.431	1.046	1.046	0.000	0.000	0.000	0.000
114	A	127	VAL	0	0.033	0.018	8.683	0.218	0.218	0.000	0.000	0.000	0.000
115	A	128	LYS	1	0.804	0.924	2.847	-5.831	-4.620	0.520	-0.782	-0.950	0.006
116	A	129	SER	0	-0.009	-0.011	8.916	0.051	0.051	0.000	0.000	0.000	0.000
117	A	130	LEU	0	0.027	0.007	10.322	0.028	0.028	0.000	0.000	0.000	0.000
118	A	131	THR	0	-0.016	-0.023	12.524	0.027	0.027	0.000	0.000	0.000	0.000
119	A	132	ASP	-1	-0.940	-0.970	10.534	0.882	0.882	0.000	0.000	0.000	0.000
120	A	133	ALA	0	-0.010	-0.011	13.815	-0.018	-0.018	0.000	0.000	0.000	0.000
121	A	134	ALA	0	-0.022	-0.018	16.283	-0.019	-0.019	0.000	0.000	0.000	0.000
122	A	135	LEU	0	0.006	0.010	16.629	-0.018	-0.018	0.000	0.000	0.000	0.000
123	A	136	GLN	0	0.007	0.010	16.812	-0.039	-0.039	0.000	0.000	0.000	0.000
124	A	137	GLN	0	0.019	0.011	19.564	-0.032	-0.032	0.000	0.000	0.000	0.000
125	A	138	TYR	0	-0.058	-0.036	21.801	-0.018	-0.018	0.000	0.000	0.000	0.000
126	A	139	LEU	0	0.028	0.014	20.136	-0.010	-0.010	0.000	0.000	0.000	0.000
127	A	140	ALA	0	-0.019	-0.013	23.613	-0.014	-0.014	0.000	0.000	0.000	0.000
128	A	141	SER	0	-0.040	-0.034	25.510	-0.022	-0.022	0.000	0.000	0.000	0.000
129	A	142	GLU	-1	-0.777	-0.877	26.664	0.182	0.182	0.000	0.000	0.000	0.000
130	A	143	GLU	-1	-0.796	-0.870	26.968	0.181	0.181	0.000	0.000	0.000	0.000
131	A	144	ALA	0	-0.002	-0.003	29.572	-0.010	-0.010	0.000	0.000	0.000	0.000
132	A	145	ALA	0	0.026	0.012	31.655	-0.010	-0.010	0.000	0.000	0.000	0.000
133	A	146	ARG	1	0.800	0.875	29.700	-0.178	-0.178	0.000	0.000	0.000	0.000
134	A	147	ALA	0	0.029	0.015	33.720	-0.006	-0.006	0.000	0.000	0.000	0.000
135	A	148	ALA	0	0.021	0.017	35.511	-0.007	-0.007	0.000	0.000	0.000	0.000
136	A	149	ARG	1	0.954	0.974	37.066	-0.104	-0.104	0.000	0.000	0.000	0.000
137	A	150	ILE	0	-0.025	-0.011	36.707	-0.005	-0.005	0.000	0.000	0.000	0.000
138	A	151	ALA	0	0.004	0.005	39.669	-0.005	-0.005	0.000	0.000	0.000	0.000
139	A	152	LEU	0	0.008	0.017	41.569	-0.005	-0.005	0.000	0.000	0.000	0.000
140	A	153	VAL	0	0.004	-0.001	43.058	-0.005	-0.005	0.000	0.000	0.000	0.000
141	A	154	ALA	0	0.003	0.012	44.368	-0.004	-0.004	0.000	0.000	0.000	0.000
142	A	155	GLU	-1	-0.787	-0.870	44.504	0.064	0.064	0.000	0.000	0.000	0.000
143	A	156	VAL	0	-0.040	-0.026	47.571	-0.004	-0.004	0.000	0.000	0.000	0.000
144	A	157	SER	0	-0.025	-0.036	48.400	-0.003	-0.003	0.000	0.000	0.000	0.000
145	A	158	GLN	0	-0.031	-0.013	48.070	-0.002	-0.002	0.000	0.000	0.000	0.000
146	A	159	ALA	0	0.027	0.025	51.801	-0.003	-0.003	0.000	0.000	0.000	0.000
147	A	160	TYR	0	-0.004	-0.008	53.582	-0.003	-0.003	0.000	0.000	0.000	0.000
148	A	161	LEU	0	-0.002	-0.003	53.129	-0.002	-0.002	0.000	0.000	0.000	0.000
149	A	162	SER	0	-0.007	-0.010	55.411	-0.002	-0.002	0.000	0.000	0.000	0.000
150	A	163	TYR	0	-0.070	-0.040	57.750	-0.003	-0.003	0.000	0.000	0.000	0.000
151	A	164	ASP	-1	-0.817	-0.901	59.332	0.041	0.041	0.000	0.000	0.000	0.000
152	A	165	GLY	0	0.007	-0.008	60.432	-0.002	-0.002	0.000	0.000	0.000	0.000
153	A	166	ALA	0	-0.032	-0.013	62.010	-0.002	-0.002	0.000	0.000	0.000	0.000
154	A	167	LEU	0	0.005	-0.003	63.457	-0.002	-0.002	0.000	0.000	0.000	0.000
155	A	168	ARG	1	0.883	0.955	62.485	-0.042	-0.042	0.000	0.000	0.000	0.000
156	A	169	ARG	1	0.854	0.916	62.564	-0.036	-0.036	0.000	0.000	0.000	0.000
157	A	170	LEU	0	0.001	0.003	68.075	-0.001	-0.001	0.000	0.000	0.000	0.000
158	A	171	ALA	0	-0.024	-0.009	69.820	-0.001	-0.001	0.000	0.000	0.000	0.000
159	A	172	LEU	0	0.013	0.016	70.929	-0.001	-0.001	0.000	0.000	0.000	0.000
160	A	173	THR	0	0.035	0.006	71.563	-0.001	-0.001	0.000	0.000	0.000	0.000
161	A	174	ARG	1	0.920	0.959	72.786	-0.027	-0.027	0.000	0.000	0.000	0.000
162	A	175	GLN	0	0.003	0.007	75.334	-0.001	-0.001	0.000	0.000	0.000	0.000
163	A	176	THR	0	-0.037	-0.021	75.983	-0.001	-0.001	0.000	0.000	0.000	0.000
164	A	177	LEU	0	-0.023	-0.009	78.116	-0.001	-0.001	0.000	0.000	0.000	0.000
165	A	178	VAL	0	0.034	0.019	79.876	-0.001	-0.001	0.000	0.000	0.000	0.000
166	A	179	SER	0	-0.051	-0.027	81.204	-0.001	-0.001	0.000	0.000	0.000	0.000
167	A	180	ARG	1	0.867	0.929	77.655	-0.024	-0.024	0.000	0.000	0.000	0.000
168	A	181	GLU	-1	-0.811	-0.893	83.160	0.019	0.019	0.000	0.000	0.000	0.000
169	A	182	TYR	0	-0.015	-0.003	85.716	-0.001	-0.001	0.000	0.000	0.000	0.000
170	A	183	SER	0	-0.021	-0.030	86.890	0.000	0.000	0.000	0.000	0.000	0.000
171	A	184	PHE	0	0.005	0.006	87.559	0.000	0.000	0.000	0.000	0.000	0.000
172	A	185	ALA	0	0.016	0.010	89.394	-0.001	-0.001	0.000	0.000	0.000	0.000
173	A	186	LEU	0	-0.036	-0.014	91.356	0.000	0.000	0.000	0.000	0.000	0.000
174	A	187	ILE	0	-0.026	-0.014	91.198	0.000	0.000	0.000	0.000	0.000	0.000
175	A	188	ASP	-1	-0.891	-0.947	93.349	0.014	0.014	0.000	0.000	0.000	0.000
176	A	189	GLN	0	0.040	0.005	95.077	0.000	0.000	0.000	0.000	0.000	0.000
177	A	190	ARG	1	0.928	0.965	95.031	-0.017	-0.017	0.000	0.000	0.000	0.000
178	A	191	ARG	1	0.926	0.993	97.510	-0.013	-0.013	0.000	0.000	0.000	0.000
179	A	192	ALA	0	-0.019	-0.018	99.463	0.000	0.000	0.000	0.000	0.000	0.000
180	A	193	ALA	0	-0.039	-0.001	101.447	0.000	0.000	0.000	0.000	0.000	0.000
181	A	194	GLY	0	-0.021	-0.020	102.290	0.000	0.000	0.000	0.000	0.000	0.000
182	A	195	ALA	0	-0.046	-0.019	101.367	0.000	0.000	0.000	0.000	0.000	0.000
183	A	196	ALA	0	-0.025	-0.006	96.589	0.000	0.000	0.000	0.000	0.000	0.000
184	A	197	THR	0	0.002	-0.016	95.757	-0.001	-0.001	0.000	0.000	0.000	0.000
185	A	198	ALA	0	-0.007	-0.016	95.932	0.000	0.000	0.000	0.000	0.000	0.000
186	A	199	LEU	0	0.012	0.002	90.440	0.000	0.000	0.000	0.000	0.000	0.000
187	A	200	ASP	-1	-0.753	-0.858	91.179	0.016	0.016	0.000	0.000	0.000	0.000
188	A	201	TYR	0	-0.035	-0.018	90.726	0.000	0.000	0.000	0.000	0.000	0.000
189	A	202	GLN	0	0.015	0.003	89.283	0.001	0.001	0.000	0.000	0.000	0.000
190	A	203	GLU	-1	-0.888	-0.938	86.796	0.018	0.018	0.000	0.000	0.000	0.000
191	A	204	ALA	0	0.017	0.004	85.811	0.001	0.001	0.000	0.000	0.000	0.000
192	A	205	LEU	0	0.008	0.020	85.858	0.001	0.001	0.000	0.000	0.000	0.000
193	A	206	GLY	0	-0.003	-0.013	83.418	0.000	0.000	0.000	0.000	0.000	0.000
194	A	207	LEU	0	-0.009	-0.010	80.623	0.001	0.001	0.000	0.000	0.000	0.000
195	A	208	VAL	0	-0.001	0.010	80.739	0.001	0.001	0.000	0.000	0.000	0.000
196	A	209	GLU	-1	-0.801	-0.904	80.592	0.019	0.019	0.000	0.000	0.000	0.000
197	A	210	GLN	0	-0.044	-0.015	77.303	0.001	0.001	0.000	0.000	0.000	0.000
198	A	211	ALA	0	-0.002	0.004	76.021	0.001	0.001	0.000	0.000	0.000	0.000
199	A	212	ARG	1	0.805	0.890	75.861	-0.019	-0.019	0.000	0.000	0.000	0.000
200	A	213	ALA	0	0.006	-0.004	74.590	0.000	0.000	0.000	0.000	0.000	0.000
201	A	214	GLU	-1	-0.823	-0.888	69.369	0.028	0.028	0.000	0.000	0.000	0.000
202	A	215	GLN	0	0.027	0.013	70.916	0.001	0.001	0.000	0.000	0.000	0.000
203	A	216	GLU	-1	-0.878	-0.929	70.934	0.024	0.024	0.000	0.000	0.000	0.000
204	A	217	ARG	1	0.777	0.872	66.762	-0.025	-0.025	0.000	0.000	0.000	0.000
205	A	218	ASN	0	-0.004	-0.022	66.600	0.001	0.001	0.000	0.000	0.000	0.000
206	A	219	LEU	0	0.005	-0.002	66.394	0.001	0.001	0.000	0.000	0.000	0.000
207	A	220	ARG	1	0.911	0.968	64.000	-0.026	-0.026	0.000	0.000	0.000	0.000
208	A	221	GLN	0	0.031	0.011	62.235	0.001	0.001	0.000	0.000	0.000	0.000
209	A	222	LYS	1	0.972	0.987	61.414	-0.031	-0.031	0.000	0.000	0.000	0.000
210	A	223	GLN	0	0.009	0.012	61.744	0.002	0.002	0.000	0.000	0.000	0.000
211	A	224	GLN	0	-0.006	-0.017	59.226	0.001	0.001	0.000	0.000	0.000	0.000
212	A	225	ALA	0	0.038	0.032	57.316	0.001	0.001	0.000	0.000	0.000	0.000
213	A	226	PHE	0	-0.028	-0.015	56.955	0.002	0.002	0.000	0.000	0.000	0.000
214	A	227	ASN	0	-0.013	-0.022	57.584	0.001	0.001	0.000	0.000	0.000	0.000
215	A	228	ALA	0	0.012	0.013	53.482	0.001	0.001	0.000	0.000	0.000	0.000
216	A	229	LEU	0	0.024	0.019	52.651	0.002	0.002	0.000	0.000	0.000	0.000
217	A	230	VAL	0	0.010	-0.003	52.982	0.002	0.002	0.000	0.000	0.000	0.000
218	A	231	LEU	0	-0.054	-0.020	49.748	0.001	0.001	0.000	0.000	0.000	0.000
219	A	232	LEU	0	-0.007	-0.005	47.360	0.001	0.001	0.000	0.000	0.000	0.000
220	A	233	LEU	0	-0.038	-0.030	48.313	0.003	0.003	0.000	0.000	0.000	0.000
221	A	234	GLY	0	0.030	0.028	49.075	0.002	0.002	0.000	0.000	0.000	0.000
222	A	235	SER	0	-0.054	-0.061	50.164	0.001	0.001	0.000	0.000	0.000	0.000
223	A	236	ASP	-1	-0.916	-0.958	52.306	0.038	0.038	0.000	0.000	0.000	0.000
224	A	237	ASP	-1	-0.874	-0.917	55.123	0.042	0.042	0.000	0.000	0.000	0.000
225	A	238	ALA	0	0.028	0.004	53.872	0.000	0.000	0.000	0.000	0.000	0.000
226	A	239	ALA	0	-0.027	-0.017	55.915	0.000	0.000	0.000	0.000	0.000	0.000
227	A	240	GLN	0	-0.070	-0.045	59.395	-0.001	-0.001	0.000	0.000	0.000	0.000
228	A	241	ALA	0	-0.003	0.009	56.202	0.000	0.000	0.000	0.000	0.000	0.000
229	A	242	ILE	0	0.012	0.025	56.532	0.002	0.002	0.000	0.000	0.000	0.000
230	A	243	PRO	0	0.009	0.034	59.097	-0.002	-0.002	0.000	0.000	0.000	0.000
231	A	244	ARG	1	0.954	0.958	62.163	-0.034	-0.034	0.000	0.000	0.000	0.000
232	A	245	SER	0	0.007	-0.002	65.029	-0.001	-0.001	0.000	0.000	0.000	0.000
233	A	246	PRO	0	0.039	0.042	61.914	0.001	0.001	0.000	0.000	0.000	0.000
234	A	247	GLY	0	0.058	0.027	61.982	-0.001	-0.001	0.000	0.000	0.000	0.000
235	A	248	GLN	0	-0.042	-0.044	61.757	0.001	0.001	0.000	0.000	0.000	0.000
236	A	249	ARG	1	0.946	0.979	60.686	-0.049	-0.049	0.000	0.000	0.000	0.000
237	A	250	PRO	0	0.024	-0.002	58.187	0.000	0.000	0.000	0.000	0.000	0.000
238	A	251	LYS	1	0.845	0.926	54.837	-0.047	-0.047	0.000	0.000	0.000	0.000
239	A	252	LEU	0	-0.019	-0.006	50.010	0.002	0.002	0.000	0.000	0.000	0.000
240	A	253	LEU	0	-0.024	0.003	48.832	-0.003	-0.003	0.000	0.000	0.000	0.000
241	A	254	GLN	0	0.026	0.008	51.636	0.001	0.001	0.000	0.000	0.000	0.000
242	A	255	ASP	-1	-0.801	-0.857	51.601	0.064	0.064	0.000	0.000	0.000	0.000
243	A	256	ILE	0	-0.026	-0.007	45.087	0.002	0.002	0.000	0.000	0.000	0.000
244	A	257	ALA	0	-0.015	0.000	45.093	-0.002	-0.002	0.000	0.000	0.000	0.000
245	A	258	PRO	0	-0.001	-0.001	43.218	0.003	0.003	0.000	0.000	0.000	0.000
246	A	259	GLY	0	0.028	0.021	40.360	0.004	0.004	0.000	0.000	0.000	0.000
247	A	260	THR	0	-0.044	-0.046	36.627	-0.005	-0.005	0.000	0.000	0.000	0.000
248	A	261	PRO	0	0.026	-0.001	36.212	0.004	0.004	0.000	0.000	0.000	0.000
249	A	262	SER	0	0.022	-0.009	32.481	0.003	0.003	0.000	0.000	0.000	0.000
250	A	263	GLU	-1	-0.841	-0.889	32.189	0.141	0.141	0.000	0.000	0.000	0.000
251	A	264	LEU	0	-0.025	-0.007	33.543	0.006	0.006	0.000	0.000	0.000	0.000
252	A	265	ILE	0	-0.034	-0.014	28.927	0.002	0.002	0.000	0.000	0.000	0.000
253	A	266	GLU	-1	-0.863	-0.913	27.040	0.249	0.249	0.000	0.000	0.000	0.000
254	A	267	ARG	1	0.868	0.959	29.982	-0.130	-0.130	0.000	0.000	0.000	0.000
255	A	268	ARG	1	0.738	0.833	32.909	-0.108	-0.108	0.000	0.000	0.000	0.000
256	A	269	PRO	0	0.008	-0.005	31.151	0.007	0.007	0.000	0.000	0.000	0.000
257	A	270	ASP	-1	-0.817	-0.887	30.369	0.125	0.125	0.000	0.000	0.000	0.000
258	A	271	ILE	0	0.022	0.024	28.479	0.002	0.002	0.000	0.000	0.000	0.000
259	A	272	LEU	0	0.011	0.023	26.598	0.016	0.016	0.000	0.000	0.000	0.000
260	A	273	ALA	0	-0.015	-0.017	25.630	0.018	0.018	0.000	0.000	0.000	0.000
261	A	274	ALA	0	-0.010	-0.007	25.886	0.005	0.005	0.000	0.000	0.000	0.000
262	A	275	GLU	-1	-0.738	-0.816	21.903	0.305	0.305	0.000	0.000	0.000	0.000
263	A	276	HIS	0	-0.032	-0.019	21.048	0.054	0.054	0.000	0.000	0.000	0.000
264	A	277	ARG	1	0.901	0.943	20.694	-0.133	-0.133	0.000	0.000	0.000	0.000
265	A	278	LEU	0	0.026	0.023	19.960	-0.003	-0.003	0.000	0.000	0.000	0.000
266	A	279	ARG	1	0.881	0.947	16.934	-0.392	-0.392	0.000	0.000	0.000	0.000
267	A	280	ALA	0	-0.029	-0.018	16.156	0.038	0.038	0.000	0.000	0.000	0.000
268	A	281	ARG	1	0.849	0.917	16.644	-0.164	-0.164	0.000	0.000	0.000	0.000
269	A	282	ASN	0	-0.010	-0.008	12.786	-0.072	-0.072	0.000	0.000	0.000	0.000
270	A	283	ALA	0	-0.004	-0.002	12.120	0.038	0.038	0.000	0.000	0.000	0.000
271	A	284	ASP	-1	-0.808	-0.889	12.257	0.077	0.077	0.000	0.000	0.000	0.000
272	A	285	ILE	0	-0.015	-0.002	11.737	-0.083	-0.083	0.000	0.000	0.000	0.000
273	A	286	GLY	0	0.010	-0.007	9.160	-0.061	-0.061	0.000	0.000	0.000	0.000
274	A	287	ALA	0	-0.008	0.013	8.552	-0.194	-0.194	0.000	0.000	0.000	0.000
275	A	288	ALA	0	-0.027	-0.020	10.866	-0.161	-0.161	0.000	0.000	0.000	0.000
276	A	289	ARG	1	0.918	0.959	8.118	-0.423	-0.423	0.000	0.000	0.000	0.000
277	A	290	ALA	0	-0.010	-0.009	6.679	-0.216	-0.216	0.000	0.000	0.000	0.000
278	A	291	ALA	0	-0.038	-0.001	7.885	-0.181	-0.181	0.000	0.000	0.000	0.000
279	A	292	PHE	0	-0.017	-0.012	10.407	0.030	0.030	0.000	0.000	0.000	0.000
280	A	293	PHE	0	-0.051	-0.008	5.881	-0.127	-0.127	0.000	0.000	0.000	0.000
281	A	294	PRO	0	-0.009	0.004	8.252	0.150	0.150	0.000	0.000	0.000	0.000
282	A	295	ARG	1	0.875	0.943	9.001	0.236	0.236	0.000	0.000	0.000	0.000
283	A	296	ILE	0	-0.016	-0.027	9.831	0.105	0.105	0.000	0.000	0.000	0.000
284	A	297	SER	0	-0.034	-0.024	11.775	-0.030	-0.030	0.000	0.000	0.000	0.000
285	A	298	LEU	0	-0.028	0.001	14.371	0.013	0.013	0.000	0.000	0.000	0.000
286	A	299	THR	0	0.041	0.025	16.880	0.040	0.040	0.000	0.000	0.000	0.000
287	A	300	GLY	0	-0.005	-0.008	20.504	-0.011	-0.011	0.000	0.000	0.000	0.000
288	A	301	SER	0	-0.010	0.001	23.013	0.019	0.019	0.000	0.000	0.000	0.000
289	A	302	PHE	0	0.026	-0.004	26.695	-0.004	-0.004	0.000	0.000	0.000	0.000
290	A	303	GLY	0	0.008	-0.003	28.791	0.009	0.009	0.000	0.000	0.000	0.000
291	A	304	THR	0	-0.001	0.012	32.487	0.000	0.000	0.000	0.000	0.000	0.000
292	A	305	SER	0	-0.006	-0.013	34.851	-0.001	-0.001	0.000	0.000	0.000	0.000
293	A	306	SER	0	-0.012	-0.013	37.354	0.003	0.003	0.000	0.000	0.000	0.000
294	A	307	ALA	0	0.026	0.007	41.008	-0.003	-0.003	0.000	0.000	0.000	0.000
295	A	308	GLU	-1	-0.873	-0.928	43.637	-0.053	-0.053	0.000	0.000	0.000	0.000
296	A	309	MET	0	-0.027	-0.025	44.550	-0.001	-0.001	0.000	0.000	0.000	0.000
297	A	310	SER	0	-0.032	-0.034	45.691	0.001	0.001	0.000	0.000	0.000	0.000
298	A	311	GLY	0	0.029	0.039	45.291	0.002	0.002	0.000	0.000	0.000	0.000
299	A	312	LEU	0	-0.031	-0.022	40.613	-0.003	-0.003	0.000	0.000	0.000	0.000
300	A	313	PHE	0	-0.073	-0.021	41.022	0.000	0.000	0.000	0.000	0.000	0.000
301	A	314	ASP	-1	-0.823	-0.909	42.836	-0.045	-0.045	0.000	0.000	0.000	0.000
302	A	315	GLY	0	-0.028	-0.020	42.261	-0.002	-0.002	0.000	0.000	0.000	0.000
303	A	316	GLY	0	-0.034	-0.027	40.157	-0.001	-0.001	0.000	0.000	0.000	0.000
304	A	317	SER	0	0.036	0.023	39.628	-0.005	-0.005	0.000	0.000	0.000	0.000
305	A	318	ARG	1	0.898	0.951	32.354	0.068	0.068	0.000	0.000	0.000	0.000
306	A	319	SER	0	0.014	0.020	33.385	-0.002	-0.002	0.000	0.000	0.000	0.000
307	A	320	TRP	0	-0.035	-0.016	25.934	0.002	0.002	0.000	0.000	0.000	0.000
308	A	321	SER	0	0.001	0.002	27.120	-0.009	-0.009	0.000	0.000	0.000	0.000
309	A	322	PHE	0	0.019	-0.003	18.168	0.005	0.005	0.000	0.000	0.000	0.000
310	A	323	LEU	0	0.013	0.010	21.485	0.000	0.000	0.000	0.000	0.000	0.000
311	A	324	PRO	0	-0.004	0.016	16.958	-0.015	-0.015	0.000	0.000	0.000	0.000
312	A	325	THR	0	0.015	0.002	16.919	0.036	0.036	0.000	0.000	0.000	0.000
313	A	326	LEU	0	-0.007	-0.002	12.426	-0.070	-0.070	0.000	0.000	0.000	0.000
314	A	327	THR	0	-0.030	-0.025	13.989	0.098	0.098	0.000	0.000	0.000	0.000
315	A	328	LEU	0	0.051	0.019	11.934	-0.133	-0.133	0.000	0.000	0.000	0.000
316	A	329	PRO	0	-0.009	0.003	13.585	0.097	0.097	0.000	0.000	0.000	0.000
317	A	330	ILE	0	-0.008	0.008	15.667	-0.036	-0.036	0.000	0.000	0.000	0.000
318	A	331	PHE	0	0.011	-0.002	18.311	0.025	0.025	0.000	0.000	0.000	0.000
319	A	332	ASP	-1	-0.764	-0.873	19.267	-0.314	-0.314	0.000	0.000	0.000	0.000
320	A	333	GLY	0	0.003	0.006	21.673	0.014	0.014	0.000	0.000	0.000	0.000
321	A	334	GLY	0	-0.014	-0.002	21.415	0.017	0.017	0.000	0.000	0.000	0.000
322	A	335	ARG	1	0.880	0.920	20.084	0.273	0.273	0.000	0.000	0.000	0.000
323	A	336	ASN	0	0.032	0.009	14.716	-0.008	-0.008	0.000	0.000	0.000	0.000
324	A	337	ARG	1	0.984	0.979	16.512	0.130	0.130	0.000	0.000	0.000	0.000
325	A	338	ALA	0	-0.001	0.017	17.911	0.036	0.036	0.000	0.000	0.000	0.000
326	A	339	ASN	0	0.004	-0.022	16.856	0.040	0.040	0.000	0.000	0.000	0.000
327	A	340	LEU	0	0.005	0.004	12.974	0.033	0.033	0.000	0.000	0.000	0.000
328	A	341	SER	0	-0.004	-0.014	16.434	0.031	0.031	0.000	0.000	0.000	0.000
329	A	342	LEU	0	-0.050	-0.008	19.846	0.025	0.025	0.000	0.000	0.000	0.000
330	A	343	ALA	0	0.009	-0.012	16.538	0.023	0.023	0.000	0.000	0.000	0.000
331	A	344	GLU	-1	-0.863	-0.921	17.579	0.057	0.057	0.000	0.000	0.000	0.000
332	A	345	ALA	0	0.038	0.030	18.864	0.020	0.020	0.000	0.000	0.000	0.000
333	A	346	ARG	1	0.902	0.954	20.096	-0.018	-0.018	0.000	0.000	0.000	0.000
334	A	347	LYS	1	0.852	0.923	17.499	-0.173	-0.173	0.000	0.000	0.000	0.000
335	A	348	ASP	-1	-0.782	-0.890	20.354	0.156	0.156	0.000	0.000	0.000	0.000
336	A	349	SER	0	-0.075	-0.033	22.932	-0.002	-0.002	0.000	0.000	0.000	0.000
337	A	350	ALA	0	0.005	-0.004	22.115	0.001	0.001	0.000	0.000	0.000	0.000
338	A	351	VAL	0	0.019	0.016	21.793	0.011	0.011	0.000	0.000	0.000	0.000
339	A	352	ALA	0	0.051	0.032	24.426	-0.002	-0.002	0.000	0.000	0.000	0.000
340	A	353	ALA	0	-0.032	-0.013	27.169	-0.005	-0.005	0.000	0.000	0.000	0.000
341	A	354	TYR	0	0.007	0.014	25.741	-0.003	-0.003	0.000	0.000	0.000	0.000
342	A	355	GLU	-1	-0.883	-0.948	27.025	0.144	0.144	0.000	0.000	0.000	0.000
343	A	356	GLY	0	-0.028	-0.009	29.712	-0.007	-0.007	0.000	0.000	0.000	0.000
344	A	357	THR	0	-0.059	-0.053	30.785	-0.008	-0.008	0.000	0.000	0.000	0.000
345	A	358	ILE	0	0.023	0.008	28.878	-0.004	-0.004	0.000	0.000	0.000	0.000
346	A	359	GLN	0	-0.037	-0.033	32.947	-0.011	-0.011	0.000	0.000	0.000	0.000
347	A	360	THR	0	-0.045	-0.019	35.676	-0.008	-0.008	0.000	0.000	0.000	0.000
348	A	361	ALA	0	0.020	0.011	35.573	-0.005	-0.005	0.000	0.000	0.000	0.000
349	A	362	PHE	0	-0.007	-0.010	37.207	-0.003	-0.003	0.000	0.000	0.000	0.000
350	A	363	ARG	1	0.868	0.909	38.868	-0.075	-0.075	0.000	0.000	0.000	0.000
351	A	364	GLU	-1	-0.842	-0.907	39.804	0.085	0.085	0.000	0.000	0.000	0.000
352	A	365	VAL	0	0.017	0.011	40.467	-0.004	-0.004	0.000	0.000	0.000	0.000
353	A	366	ALA	0	-0.005	0.009	43.023	-0.004	-0.004	0.000	0.000	0.000	0.000
354	A	367	ASP	-1	-0.823	-0.894	44.964	0.063	0.063	0.000	0.000	0.000	0.000
355	A	368	ALA	0	0.015	0.012	45.818	-0.003	-0.003	0.000	0.000	0.000	0.000
356	A	369	LEU	0	-0.019	-0.006	44.868	-0.002	-0.002	0.000	0.000	0.000	0.000
357	A	370	ALA	0	0.006	0.008	48.600	-0.003	-0.003	0.000	0.000	0.000	0.000
358	A	371	ALA	0	0.008	0.019	50.612	-0.003	-0.003	0.000	0.000	0.000	0.000
359	A	372	SER	0	0.016	-0.008	50.336	-0.003	-0.003	0.000	0.000	0.000	0.000
360	A	373	ASP	-1	-0.874	-0.917	52.638	0.054	0.054	0.000	0.000	0.000	0.000
361	A	374	THR	0	-0.022	-0.019	54.452	-0.003	-0.003	0.000	0.000	0.000	0.000
362	A	375	LEU	0	0.024	0.002	54.309	-0.002	-0.002	0.000	0.000	0.000	0.000
363	A	376	ARG	1	0.770	0.861	53.536	-0.062	-0.062	0.000	0.000	0.000	0.000
364	A	377	ARG	1	0.798	0.877	56.655	-0.053	-0.053	0.000	0.000	0.000	0.000
365	A	378	GLU	-1	-0.911	-0.965	60.396	0.041	0.041	0.000	0.000	0.000	0.000
366	A	379	GLU	-1	-0.843	-0.922	60.307	0.046	0.046	0.000	0.000	0.000	0.000
367	A	380	LYS	1	0.940	0.971	63.116	-0.040	-0.040	0.000	0.000	0.000	0.000
368	A	381	ALA	0	-0.051	-0.034	65.301	-0.002	-0.002	0.000	0.000	0.000	0.000
369	A	382	LEU	0	0.021	0.018	63.504	-0.002	-0.002	0.000	0.000	0.000	0.000
370	A	383	ARG	1	0.764	0.858	67.288	-0.035	-0.035	0.000	0.000	0.000	0.000
371	A	384	ALA	0	-0.010	-0.012	69.098	-0.001	-0.001	0.000	0.000	0.000	0.000
372	A	385	LEU	0	0.020	0.032	70.237	-0.001	-0.001	0.000	0.000	0.000	0.000
373	A	386	ALA	0	0.050	0.034	71.010	-0.001	-0.001	0.000	0.000	0.000	0.000
374	A	387	ASN	0	-0.013	-0.007	72.900	-0.001	-0.001	0.000	0.000	0.000	0.000
375	A	388	SER	0	-0.037	-0.030	75.041	-0.001	-0.001	0.000	0.000	0.000	0.000
376	A	389	SER	0	0.010	0.004	75.523	-0.001	-0.001	0.000	0.000	0.000	0.000
377	A	390	ASN	0	-0.018	-0.011	75.122	-0.002	-0.002	0.000	0.000	0.000	0.000
378	A	391	GLU	-1	-0.906	-0.932	78.745	0.025	0.025	0.000	0.000	0.000	0.000
379	A	392	ALA	0	-0.011	-0.012	80.616	-0.001	-0.001	0.000	0.000	0.000	0.000
380	A	393	LEU	0	-0.009	-0.003	80.646	-0.001	-0.001	0.000	0.000	0.000	0.000
381	A	394	LYS	1	0.952	0.978	82.817	-0.023	-0.023	0.000	0.000	0.000	0.000
382	A	395	LEU	0	0.003	-0.006	84.600	-0.001	-0.001	0.000	0.000	0.000	0.000
383	A	396	ALA	0	0.001	-0.001	85.617	-0.001	-0.001	0.000	0.000	0.000	0.000
384	A	397	LYS	1	0.818	0.903	86.774	-0.020	-0.020	0.000	0.000	0.000	0.000
385	A	398	ALA	0	0.011	0.010	88.500	-0.001	-0.001	0.000	0.000	0.000	0.000
386	A	399	ARG	1	0.849	0.919	90.435	-0.019	-0.019	0.000	0.000	0.000	0.000
387	A	400	TYR	0	-0.034	-0.031	90.967	0.000	0.000	0.000	0.000	0.000	0.000
388	A	401	GLU	-1	-0.850	-0.920	91.736	0.018	0.018	0.000	0.000	0.000	0.000
389	A	402	SER	0	-0.091	-0.054	94.226	0.000	0.000	0.000	0.000	0.000	0.000
390	A	403	GLY	0	0.024	0.024	95.972	0.000	0.000	0.000	0.000	0.000	0.000
391	A	404	VAL	0	-0.091	-0.033	95.131	0.000	0.000	0.000	0.000	0.000	0.000
392	A	405	ASP	-1	-0.758	-0.845	91.347	0.018	0.018	0.000	0.000	0.000	0.000
393	A	406	ASN	0	0.008	-0.013	90.953	0.000	0.000	0.000	0.000	0.000	0.000
394	A	407	HIS	0	0.020	-0.012	88.418	0.001	0.001	0.000	0.000	0.000	0.000
395	A	408	LEU	0	0.015	0.023	85.690	0.001	0.001	0.000	0.000	0.000	0.000
396	A	409	ARG	1	0.929	0.955	86.078	-0.019	-0.019	0.000	0.000	0.000	0.000
397	A	410	TYR	0	0.033	0.016	85.214	0.001	0.001	0.000	0.000	0.000	0.000
398	A	411	LEU	0	-0.007	-0.001	84.003	0.001	0.001	0.000	0.000	0.000	0.000
399	A	412	ASP	-1	-0.871	-0.943	81.270	0.022	0.022	0.000	0.000	0.000	0.000
400	A	413	ALA	0	0.039	0.024	80.445	0.001	0.001	0.000	0.000	0.000	0.000
401	A	414	GLN	0	-0.008	-0.005	80.079	0.001	0.001	0.000	0.000	0.000	0.000
402	A	415	ARG	1	0.840	0.923	77.819	-0.020	-0.020	0.000	0.000	0.000	0.000
403	A	416	SER	0	0.005	-0.004	76.066	0.001	0.001	0.000	0.000	0.000	0.000
404	A	417	SER	0	-0.052	-0.030	75.208	0.001	0.001	0.000	0.000	0.000	0.000
405	A	418	PHE	0	0.011	-0.003	73.953	0.001	0.001	0.000	0.000	0.000	0.000
406	A	419	LEU	0	0.007	0.006	70.322	0.001	0.001	0.000	0.000	0.000	0.000
407	A	420	ASN	0	0.010	-0.015	70.506	0.001	0.001	0.000	0.000	0.000	0.000
408	A	421	GLU	-1	-0.733	-0.832	70.013	0.034	0.034	0.000	0.000	0.000	0.000
409	A	422	ILE	0	-0.010	-0.005	67.600	0.001	0.001	0.000	0.000	0.000	0.000
410	A	423	ALA	0	-0.006	-0.015	66.227	0.001	0.001	0.000	0.000	0.000	0.000
411	A	424	PHE	0	0.069	0.034	65.176	0.001	0.001	0.000	0.000	0.000	0.000
412	A	425	ILE	0	-0.034	0.002	64.485	0.002	0.002	0.000	0.000	0.000	0.000
413	A	426	ASP	-1	-0.827	-0.887	61.701	0.040	0.040	0.000	0.000	0.000	0.000
414	A	427	GLY	0	0.090	0.034	60.660	0.002	0.002	0.000	0.000	0.000	0.000
415	A	428	SER	0	-0.026	-0.010	60.069	0.001	0.001	0.000	0.000	0.000	0.000
416	A	429	THR	0	-0.106	-0.069	57.669	0.002	0.002	0.000	0.000	0.000	0.000
417	A	430	GLN	0	-0.027	-0.038	56.307	0.003	0.003	0.000	0.000	0.000	0.000
418	A	431	ARG	1	0.878	0.942	54.965	-0.052	-0.052	0.000	0.000	0.000	0.000
419	A	432	GLN	0	-0.035	-0.030	54.295	0.004	0.004	0.000	0.000	0.000	0.000
420	A	433	ILE	0	-0.017	-0.004	52.312	0.002	0.002	0.000	0.000	0.000	0.000
421	A	434	ALA	0	0.068	0.039	50.552	0.003	0.003	0.000	0.000	0.000	0.000
422	A	435	LEU	0	-0.027	-0.001	49.605	0.002	0.002	0.000	0.000	0.000	0.000
423	A	436	VAL	0	-0.039	-0.024	46.988	0.004	0.004	0.000	0.000	0.000	0.000
424	A	437	ASP	-1	-0.845	-0.927	46.169	0.069	0.069	0.000	0.000	0.000	0.000
425	A	438	LEU	0	0.003	0.006	44.763	0.004	0.004	0.000	0.000	0.000	0.000
426	A	439	PHE	0	-0.023	-0.017	42.986	0.005	0.005	0.000	0.000	0.000	0.000
427	A	440	ARG	1	0.825	0.892	41.424	-0.071	-0.071	0.000	0.000	0.000	0.000
428	A	441	ALA	0	-0.017	-0.003	40.144	0.006	0.006	0.000	0.000	0.000	0.000
429	A	442	LEU	0	0.025	0.021	39.249	0.005	0.005	0.000	0.000	0.000	0.000
430	A	443	GLY	0	-0.038	-0.024	37.363	0.008	0.008	0.000	0.000	0.000	0.000

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