FMO DATABASE

FMODB ID: LJK19

Calculation Name: 4ACO-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4ACO

Chain ID: A

ChEMBL ID:

UniProt ID: P32504

Base Structure: X-ray

Registration Date: 2023-06-20

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	464
LigandCharge	CYM=-1
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-9597911.107741
FMO2-HF: Nuclear repulsion	9407664.328902
FMO2-HF: Total energy	-190246.778839
FMO2-MP2: Total energy	-190811.143758

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:44:GLN)

Summations of interaction energy for fragment #1(A:44:GLN)

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.
-4.647	-1.24	0.996	-1.518	-2.885	0.007

Interaction energy analysis for fragmet #1(A:44:GLN)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.026 / q_NPA : -0.003

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	46	LYS	1	0.987	0.998	3.459	-5.126	-3.091	0.032	-0.876	-1.191	0.004
4	A	47	THR	0	-0.039	0.009	2.154	-0.770	0.240	0.965	-0.590	-1.385	0.003
5	A	48	TYR	0	0.042	0.000	4.308	0.144	0.506	-0.001	-0.052	-0.309	0.000
6	A	49	TYR	0	0.050	0.020	6.406	0.109	0.109	0.000	0.000	0.000	0.000
7	A	50	THR	0	-0.043	-0.047	7.169	0.194	0.194	0.000	0.000	0.000	0.000
8	A	51	LYS	1	0.968	0.996	8.282	1.031	1.031	0.000	0.000	0.000	0.000
9	A	52	TYR	0	-0.004	-0.007	11.354	0.034	0.034	0.000	0.000	0.000	0.000
10	A	53	ILE	0	0.020	0.005	11.345	0.030	0.030	0.000	0.000	0.000	0.000
11	A	54	GLN	0	0.011	-0.002	12.559	-0.089	-0.089	0.000	0.000	0.000	0.000
12	A	55	TRP	0	0.009	-0.006	15.372	0.013	0.013	0.000	0.000	0.000	0.000
13	A	56	CYS	0	-0.025	-0.023	16.831	0.023	0.023	0.000	0.000	0.000	0.000
14	A	57	GLN	0	-0.065	-0.035	16.741	-0.045	-0.045	0.000	0.000	0.000	0.000
15	A	58	LEU	0	-0.003	0.000	18.285	-0.012	-0.012	0.000	0.000	0.000	0.000
16	A	59	ASN	0	0.044	0.028	21.300	-0.020	-0.020	0.000	0.000	0.000	0.000
17	A	60	GLN	0	-0.042	-0.024	23.035	0.000	0.000	0.000	0.000	0.000	0.000
18	A	61	ILE	0	-0.060	-0.023	21.283	0.016	0.016	0.000	0.000	0.000	0.000
19	A	62	ILE	0	-0.060	-0.030	17.950	0.043	0.043	0.000	0.000	0.000	0.000
20	A	63	PRO	0	0.016	0.010	22.605	-0.029	-0.029	0.000	0.000	0.000	0.000
21	A	64	THR	0	0.004	-0.011	20.202	0.021	0.021	0.000	0.000	0.000	0.000
22	A	65	PRO	0	-0.044	-0.019	18.477	-0.008	-0.008	0.000	0.000	0.000	0.000
23	A	66	GLU	-1	-0.875	-0.933	21.803	0.056	0.056	0.000	0.000	0.000	0.000
24	A	67	ASP	-1	-0.858	-0.913	22.774	0.263	0.263	0.000	0.000	0.000	0.000
25	A	68	ASN	0	-0.073	-0.048	18.791	0.039	0.039	0.000	0.000	0.000	0.000
26	A	69	SER	0	0.027	0.000	19.010	0.017	0.017	0.000	0.000	0.000	0.000
27	A	70	VAL	0	-0.087	-0.034	16.608	-0.030	-0.030	0.000	0.000	0.000	0.000
28	A	71	ASN	0	-0.001	0.005	12.925	0.007	0.007	0.000	0.000	0.000	0.000
29	A	72	SER	0	0.000	-0.007	13.812	0.085	0.085	0.000	0.000	0.000	0.000
30	A	73	VAL	0	-0.029	-0.017	11.173	-0.014	-0.014	0.000	0.000	0.000	0.000
31	A	74	PRO	0	0.061	0.048	14.158	0.028	0.028	0.000	0.000	0.000	0.000
32	A	75	TYR	0	-0.005	-0.043	11.691	-0.033	-0.033	0.000	0.000	0.000	0.000
33	A	76	LYS	1	0.845	0.894	17.163	-0.567	-0.567	0.000	0.000	0.000	0.000
34	A	77	ASP	-1	-0.870	-0.920	20.559	0.443	0.443	0.000	0.000	0.000	0.000
35	A	78	LEU	0	-0.086	-0.033	14.904	-0.034	-0.034	0.000	0.000	0.000	0.000
36	A	79	PRO	0	0.051	0.052	19.266	0.058	0.058	0.000	0.000	0.000	0.000
37	A	80	ILE	0	-0.059	-0.028	14.641	0.025	0.025	0.000	0.000	0.000	0.000
38	A	81	SER	0	0.064	-0.001	18.805	0.020	0.020	0.000	0.000	0.000	0.000
39	A	82	ALA	0	-0.032	-0.018	19.420	-0.007	-0.007	0.000	0.000	0.000	0.000
40	A	83	GLU	-1	-0.802	-0.878	20.419	0.281	0.281	0.000	0.000	0.000	0.000
41	A	84	LEU	0	0.040	0.025	20.217	-0.044	-0.044	0.000	0.000	0.000	0.000
42	A	85	ILE	0	-0.018	-0.011	15.165	-0.021	-0.021	0.000	0.000	0.000	0.000
43	A	86	HIS	0	-0.032	-0.016	17.664	-0.039	-0.039	0.000	0.000	0.000	0.000
44	A	87	TRP	0	-0.011	-0.009	19.916	-0.022	-0.022	0.000	0.000	0.000	0.000
45	A	88	PHE	0	0.019	0.017	12.590	-0.038	-0.038	0.000	0.000	0.000	0.000
46	A	89	LEU	0	-0.056	-0.028	14.003	-0.069	-0.069	0.000	0.000	0.000	0.000
47	A	90	LEU	0	-0.060	-0.035	17.401	-0.058	-0.058	0.000	0.000	0.000	0.000
48	A	91	ASP	-1	-0.742	-0.859	20.147	-0.024	-0.024	0.000	0.000	0.000	0.000
49	A	92	THR	0	-0.057	-0.027	16.065	-0.050	-0.050	0.000	0.000	0.000	0.000
50	A	93	LEU	0	-0.077	-0.033	13.342	-0.029	-0.029	0.000	0.000	0.000	0.000
51	A	94	ILE	0	-0.043	-0.035	16.496	-0.024	-0.024	0.000	0.000	0.000	0.000
52	A	95	THR	0	-0.021	-0.016	19.631	-0.018	-0.018	0.000	0.000	0.000	0.000
53	A	96	ASP	-1	-0.942	-0.969	19.187	-0.385	-0.385	0.000	0.000	0.000	0.000
54	A	97	ASP	-1	-0.934	-0.955	21.709	-0.171	-0.171	0.000	0.000	0.000	0.000
55	A	107	GLU	-1	-0.849	-0.910	24.344	-0.315	-0.315	0.000	0.000	0.000	0.000
56	A	108	ASP	-1	-0.859	-0.927	27.079	-0.231	-0.231	0.000	0.000	0.000	0.000
57	A	109	LEU	0	-0.006	-0.009	26.080	-0.006	-0.006	0.000	0.000	0.000	0.000
58	A	110	ASP	-1	-0.867	-0.924	23.213	-0.410	-0.410	0.000	0.000	0.000	0.000
59	A	111	GLU	-1	-0.911	-0.940	22.267	-0.266	-0.266	0.000	0.000	0.000	0.000
60	A	112	GLU	-1	-0.905	-0.952	22.488	-0.305	-0.305	0.000	0.000	0.000	0.000
61	A	113	GLU	-1	-0.948	-0.962	18.105	-0.666	-0.666	0.000	0.000	0.000	0.000
62	A	114	GLH	0	-0.013	-0.049	18.144	-0.058	-0.058	0.000	0.000	0.000	0.000
63	A	115	ASN	0	0.002	-0.002	17.881	-0.022	-0.022	0.000	0.000	0.000	0.000
64	A	116	SER	0	-0.063	-0.041	18.042	0.019	0.019	0.000	0.000	0.000	0.000
65	A	117	PHE	0	0.001	0.004	10.852	-0.079	-0.079	0.000	0.000	0.000	0.000
66	A	118	LYS	1	0.869	0.956	13.537	0.233	0.233	0.000	0.000	0.000	0.000
67	A	119	ILE	0	0.038	0.009	14.620	0.013	0.013	0.000	0.000	0.000	0.000
68	A	120	ALA	0	-0.053	-0.026	11.655	0.052	0.052	0.000	0.000	0.000	0.000
69	A	121	THR	0	-0.038	-0.028	9.700	-0.132	-0.132	0.000	0.000	0.000	0.000
70	A	122	LEU	0	0.039	0.031	10.649	0.055	0.055	0.000	0.000	0.000	0.000
71	A	123	LYS	1	0.921	0.956	11.685	0.352	0.352	0.000	0.000	0.000	0.000
72	A	124	LYS	1	0.972	0.995	6.233	2.442	2.442	0.000	0.000	0.000	0.000
73	A	125	ILE	0	0.010	0.030	7.482	0.274	0.274	0.000	0.000	0.000	0.000
74	A	126	ILE	0	0.060	0.032	9.744	0.346	0.346	0.000	0.000	0.000	0.000
75	A	127	GLY	0	-0.023	-0.001	8.607	0.237	0.237	0.000	0.000	0.000	0.000
76	A	128	SER	0	-0.036	-0.058	5.962	0.640	0.640	0.000	0.000	0.000	0.000
77	A	129	LEU	0	0.005	0.024	7.578	0.438	0.438	0.000	0.000	0.000	0.000
78	A	130	ASN	0	-0.034	-0.028	11.229	0.025	0.025	0.000	0.000	0.000	0.000
79	A	131	PHE	0	-0.080	-0.030	6.404	0.587	0.587	0.000	0.000	0.000	0.000
80	A	132	LEU	0	0.042	0.006	9.151	-0.007	-0.007	0.000	0.000	0.000	0.000
81	A	133	SER	0	0.014	0.000	10.834	-0.135	-0.135	0.000	0.000	0.000	0.000
82	A	134	LYS	1	0.917	0.954	10.780	-2.146	-2.146	0.000	0.000	0.000	0.000
83	A	135	LEU	0	-0.003	0.010	9.203	-0.106	-0.106	0.000	0.000	0.000	0.000
84	A	136	CYS	0	-0.016	-0.023	12.863	-0.211	-0.211	0.000	0.000	0.000	0.000
85	A	137	LYS	1	0.879	0.939	15.920	-1.016	-1.016	0.000	0.000	0.000	0.000
86	A	138	VAL	0	-0.024	-0.002	14.294	-0.084	-0.084	0.000	0.000	0.000	0.000
87	A	139	HIS	0	-0.050	-0.015	15.387	-0.192	-0.192	0.000	0.000	0.000	0.000
88	A	140	GLU	-1	-0.872	-0.918	19.160	0.492	0.492	0.000	0.000	0.000	0.000
89	A	141	ASN	0	-0.049	-0.021	18.745	-0.113	-0.113	0.000	0.000	0.000	0.000
90	A	142	PRO	0	-0.014	-0.001	21.171	0.030	0.030	0.000	0.000	0.000	0.000
91	A	143	ASN	0	-0.047	-0.022	22.308	-0.033	-0.033	0.000	0.000	0.000	0.000
92	A	144	ALA	0	0.129	0.063	17.413	0.003	0.003	0.000	0.000	0.000	0.000
93	A	145	ASN	0	-0.044	-0.010	18.242	0.163	0.163	0.000	0.000	0.000	0.000
94	A	146	ILE	0	0.062	0.026	15.227	-0.048	-0.048	0.000	0.000	0.000	0.000
95	A	147	ASP	-1	-0.818	-0.911	19.348	0.363	0.363	0.000	0.000	0.000	0.000
96	A	148	THR	0	0.000	-0.020	17.063	-0.029	-0.029	0.000	0.000	0.000	0.000
97	A	149	LYS	1	0.813	0.899	19.394	-0.366	-0.366	0.000	0.000	0.000	0.000
98	A	150	TYR	0	0.018	0.007	21.326	-0.043	-0.043	0.000	0.000	0.000	0.000
99	A	151	LEU	0	0.026	0.003	15.808	-0.033	-0.033	0.000	0.000	0.000	0.000
100	A	152	GLU	-1	-0.856	-0.915	18.593	0.303	0.303	0.000	0.000	0.000	0.000
101	A	153	SER	0	-0.056	-0.027	19.544	-0.058	-0.058	0.000	0.000	0.000	0.000
102	A	154	VAL	0	0.040	0.033	19.078	-0.037	-0.037	0.000	0.000	0.000	0.000
103	A	155	THR	0	-0.013	-0.010	16.193	-0.050	-0.050	0.000	0.000	0.000	0.000
104	A	156	LYS	1	0.853	0.936	18.613	-0.155	-0.155	0.000	0.000	0.000	0.000
105	A	157	LEU	0	-0.010	-0.001	21.786	-0.027	-0.027	0.000	0.000	0.000	0.000
106	A	158	HIS	0	0.017	-0.001	19.667	-0.049	-0.049	0.000	0.000	0.000	0.000
107	A	159	THR	0	-0.061	-0.033	19.428	-0.036	-0.036	0.000	0.000	0.000	0.000
108	A	160	HIS	0	0.012	0.013	21.292	-0.016	-0.016	0.000	0.000	0.000	0.000
109	A	161	TRP	0	0.022	0.011	24.510	0.000	0.000	0.000	0.000	0.000	0.000
110	A	162	ILE	0	0.018	0.013	20.625	-0.006	-0.006	0.000	0.000	0.000	0.000
111	A	163	ASP	-1	-0.894	-0.955	22.669	-0.207	-0.207	0.000	0.000	0.000	0.000
112	A	164	SER	0	-0.097	-0.059	24.981	0.002	0.002	0.000	0.000	0.000	0.000
113	A	165	GLN	0	-0.013	-0.028	26.560	-0.002	-0.002	0.000	0.000	0.000	0.000
114	A	166	LYS	1	0.810	0.899	23.364	0.299	0.299	0.000	0.000	0.000	0.000
115	A	167	ALA	0	-0.078	-0.040	27.067	0.000	0.000	0.000	0.000	0.000	0.000
116	A	168	ILE	0	-0.057	0.002	30.055	0.006	0.006	0.000	0.000	0.000	0.000
117	A	182	CYS	0	-0.016	-0.009	39.985	-0.002	-0.002	0.000	0.000	0.000	0.000
118	A	183	PRO	0	0.015	0.029	36.519	0.006	0.006	0.000	0.000	0.000	0.000
119	A	184	PRO	0	0.043	0.001	37.984	0.003	0.003	0.000	0.000	0.000	0.000
120	A	185	LEU	0	0.036	0.027	37.788	0.003	0.003	0.000	0.000	0.000	0.000
121	A	186	LEU	0	0.056	0.032	40.690	0.003	0.003	0.000	0.000	0.000	0.000
122	A	187	LYS	1	0.882	0.958	42.548	0.053	0.053	0.000	0.000	0.000	0.000
123	A	188	VAL	0	0.020	0.002	44.307	0.002	0.002	0.000	0.000	0.000	0.000
124	A	189	SER	0	0.014	-0.018	43.746	0.004	0.004	0.000	0.000	0.000	0.000
125	A	190	LEU	0	-0.006	0.010	46.493	0.002	0.002	0.000	0.000	0.000	0.000
126	A	191	ASN	0	-0.053	-0.054	48.445	0.003	0.003	0.000	0.000	0.000	0.000
127	A	192	LEU	0	-0.074	-0.030	49.461	0.002	0.002	0.000	0.000	0.000	0.000
128	A	193	TRP	0	0.024	0.012	48.300	0.003	0.003	0.000	0.000	0.000	0.000
129	A	194	ASN	0	0.055	0.044	52.515	0.000	0.000	0.000	0.000	0.000	0.000
130	A	195	PRO	0	0.013	0.010	55.028	0.002	0.002	0.000	0.000	0.000	0.000
131	A	196	GLU	-1	-0.867	-0.920	58.454	-0.027	-0.027	0.000	0.000	0.000	0.000
132	A	197	THR	0	-0.018	-0.005	55.263	-0.001	-0.001	0.000	0.000	0.000	0.000
133	A	198	ASN	0	0.021	-0.004	58.286	0.003	0.003	0.000	0.000	0.000	0.000
134	A	199	HIS	0	-0.058	-0.028	58.105	0.002	0.002	0.000	0.000	0.000	0.000
135	A	200	LEU	0	-0.025	0.009	53.491	0.000	0.000	0.000	0.000	0.000	0.000
136	A	201	SER	0	0.009	-0.027	56.778	0.002	0.002	0.000	0.000	0.000	0.000
137	A	202	GLU	-1	-0.818	-0.910	58.992	-0.013	-0.013	0.000	0.000	0.000	0.000
138	A	203	LYS	1	0.879	0.952	59.885	0.002	0.002	0.000	0.000	0.000	0.000
139	A	204	PHE	0	-0.089	-0.075	56.305	0.003	0.003	0.000	0.000	0.000	0.000
140	A	205	PHE	0	-0.031	-0.019	52.142	0.001	0.001	0.000	0.000	0.000	0.000
141	A	206	LYS	1	1.003	1.032	57.863	0.003	0.003	0.000	0.000	0.000	0.000
142	A	207	THR	0	-0.025	-0.030	60.121	-0.001	-0.001	0.000	0.000	0.000	0.000
143	A	208	CYS	0	0.002	-0.011	56.981	-0.001	-0.001	0.000	0.000	0.000	0.000
144	A	209	SER	0	0.038	0.027	55.864	0.000	0.000	0.000	0.000	0.000	0.000
145	A	210	GLU	-1	-0.910	-0.940	55.425	-0.001	-0.001	0.000	0.000	0.000	0.000
146	A	211	LYS	1	0.825	0.913	53.633	0.020	0.020	0.000	0.000	0.000	0.000
147	A	212	LEU	0	0.045	0.020	51.383	0.000	0.000	0.000	0.000	0.000	0.000
148	A	213	ARG	1	0.881	0.954	50.576	-0.005	-0.005	0.000	0.000	0.000	0.000
149	A	214	PHE	0	-0.030	-0.032	46.969	0.003	0.003	0.000	0.000	0.000	0.000
150	A	215	LEU	0	-0.013	0.004	45.917	0.001	0.001	0.000	0.000	0.000	0.000
151	A	216	VAL	0	0.064	0.036	45.872	-0.001	-0.001	0.000	0.000	0.000	0.000
152	A	217	ASP	-1	-0.748	-0.805	44.995	0.016	0.016	0.000	0.000	0.000	0.000
153	A	218	PHE	0	0.000	0.006	42.027	0.002	0.002	0.000	0.000	0.000	0.000
154	A	219	GLN	0	0.016	0.010	41.567	0.001	0.001	0.000	0.000	0.000	0.000
155	A	220	LEU	0	0.015	0.008	40.358	0.001	0.001	0.000	0.000	0.000	0.000
156	A	221	ARG	1	0.777	0.875	35.110	-0.003	-0.003	0.000	0.000	0.000	0.000
157	A	222	SER	0	-0.068	-0.055	37.541	0.001	0.001	0.000	0.000	0.000	0.000
158	A	223	TYR	0	-0.034	-0.027	35.888	-0.005	-0.005	0.000	0.000	0.000	0.000
159	A	224	LEU	0	0.002	-0.006	35.065	0.004	0.004	0.000	0.000	0.000	0.000
160	A	225	ASN	0	-0.040	-0.018	33.154	0.006	0.006	0.000	0.000	0.000	0.000
161	A	226	LEU	0	0.028	0.020	35.263	0.010	0.010	0.000	0.000	0.000	0.000
162	A	227	SER	0	-0.031	-0.036	38.028	-0.007	-0.007	0.000	0.000	0.000	0.000
163	A	228	PHE	0	0.030	-0.010	40.042	-0.002	-0.002	0.000	0.000	0.000	0.000
164	A	229	GLU	-1	-0.831	-0.894	43.165	0.067	0.067	0.000	0.000	0.000	0.000
165	A	230	GLU	-1	-0.787	-0.869	37.853	0.073	0.073	0.000	0.000	0.000	0.000
166	A	231	ARG	1	0.768	0.849	41.095	-0.021	-0.021	0.000	0.000	0.000	0.000
167	A	232	SER	0	-0.062	-0.023	43.634	-0.001	-0.001	0.000	0.000	0.000	0.000
168	A	233	LYS	1	0.843	0.885	44.558	-0.061	-0.061	0.000	0.000	0.000	0.000
169	A	234	ILE	0	-0.003	0.018	42.268	0.001	0.001	0.000	0.000	0.000	0.000
170	A	235	ARG	1	0.863	0.944	46.184	-0.043	-0.043	0.000	0.000	0.000	0.000
171	A	236	PHE	0	-0.002	-0.012	48.219	-0.001	-0.001	0.000	0.000	0.000	0.000
172	A	237	GLY	0	0.031	0.029	49.344	-0.001	-0.001	0.000	0.000	0.000	0.000
173	A	238	SER	0	-0.082	-0.050	44.408	0.003	0.003	0.000	0.000	0.000	0.000
174	A	239	LEU	0	-0.010	0.001	43.763	0.003	0.003	0.000	0.000	0.000	0.000
175	A	240	LYS	1	0.821	0.912	43.337	-0.040	-0.040	0.000	0.000	0.000	0.000
176	A	241	LEU	0	0.032	0.022	42.873	0.000	0.000	0.000	0.000	0.000	0.000
177	A	242	GLY	0	-0.019	0.000	39.359	0.006	0.006	0.000	0.000	0.000	0.000
178	A	243	LYS	1	0.871	0.925	39.327	-0.036	-0.036	0.000	0.000	0.000	0.000
179	A	244	ARG	1	0.883	0.934	34.144	-0.031	-0.031	0.000	0.000	0.000	0.000
180	A	245	ASP	-1	-0.826	-0.915	35.835	-0.023	-0.023	0.000	0.000	0.000	0.000
181	A	246	ARG	1	0.820	0.857	37.919	-0.002	-0.002	0.000	0.000	0.000	0.000
182	A	247	ASP	-1	-0.813	-0.868	39.772	-0.023	-0.023	0.000	0.000	0.000	0.000
183	A	248	ALA	0	-0.026	-0.005	37.480	-0.002	-0.002	0.000	0.000	0.000	0.000
184	A	249	ILE	0	-0.015	-0.004	39.537	0.005	0.005	0.000	0.000	0.000	0.000
185	A	250	ILE	0	-0.001	-0.011	36.834	0.000	0.000	0.000	0.000	0.000	0.000
186	A	251	TYR	0	0.012	0.009	38.996	0.002	0.002	0.000	0.000	0.000	0.000
187	A	252	HIS	0	0.055	0.030	38.265	0.012	0.012	0.000	0.000	0.000	0.000
188	A	253	LYS	1	0.866	0.938	37.296	-0.077	-0.077	0.000	0.000	0.000	0.000
189	A	254	VAL	0	0.001	-0.012	38.099	0.007	0.007	0.000	0.000	0.000	0.000
190	A	255	THR	0	-0.035	-0.020	37.980	-0.008	-0.008	0.000	0.000	0.000	0.000
191	A	256	HIS	0	0.007	-0.011	39.399	0.011	0.011	0.000	0.000	0.000	0.000
192	A	257	SER	0	-0.055	-0.024	37.416	-0.006	-0.006	0.000	0.000	0.000	0.000
193	A	258	ALA	0	-0.008	-0.010	36.062	-0.006	-0.006	0.000	0.000	0.000	0.000
194	A	259	GLU	-1	-0.808	-0.868	35.640	0.183	0.183	0.000	0.000	0.000	0.000
195	A	260	LYS	1	0.770	0.869	31.927	-0.181	-0.181	0.000	0.000	0.000	0.000
196	A	261	LYS	1	0.827	0.902	30.923	-0.220	-0.220	0.000	0.000	0.000	0.000
197	A	262	ASP	-1	-0.750	-0.870	35.303	0.159	0.159	0.000	0.000	0.000	0.000
198	A	263	THR	0	0.025	-0.006	38.865	0.002	0.002	0.000	0.000	0.000	0.000
199	A	264	PRO	0	-0.058	-0.017	35.177	-0.007	-0.007	0.000	0.000	0.000	0.000
200	A	265	GLY	0	0.017	0.005	35.772	0.005	0.005	0.000	0.000	0.000	0.000
201	A	266	HIS	0	-0.060	-0.015	33.630	0.009	0.009	0.000	0.000	0.000	0.000
202	A	267	HIS	1	0.810	0.877	34.381	-0.132	-0.132	0.000	0.000	0.000	0.000
203	A	268	GLN	0	0.029	0.025	32.554	0.004	0.004	0.000	0.000	0.000	0.000
204	A	269	LEU	0	-0.023	-0.001	33.551	-0.006	-0.006	0.000	0.000	0.000	0.000
205	A	270	LEU	0	-0.048	-0.013	33.652	-0.001	-0.001	0.000	0.000	0.000	0.000
206	A	271	ALA	0	0.043	0.012	34.938	0.000	0.000	0.000	0.000	0.000	0.000
207	A	272	LEU	0	-0.027	0.003	36.505	-0.004	-0.004	0.000	0.000	0.000	0.000
208	A	273	LEU	0	0.003	-0.001	34.264	0.001	0.001	0.000	0.000	0.000	0.000
209	A	274	PRO	0	0.056	0.031	38.622	0.000	0.000	0.000	0.000	0.000	0.000
210	A	275	GLN	0	-0.025	-0.025	36.799	-0.012	-0.012	0.000	0.000	0.000	0.000
211	A	276	ASP	-1	-0.784	-0.881	40.125	-0.064	-0.064	0.000	0.000	0.000	0.000
212	A	277	CYS	0	-0.051	-0.001	41.739	0.003	0.003	0.000	0.000	0.000	0.000
213	A	278	PRO	0	0.039	0.011	43.724	0.004	0.004	0.000	0.000	0.000	0.000
214	A	279	PHE	0	0.006	-0.012	46.605	0.003	0.003	0.000	0.000	0.000	0.000
215	A	280	ILE	0	0.005	-0.007	39.804	0.003	0.003	0.000	0.000	0.000	0.000
216	A	281	CYM	-1	-0.825	-0.750	42.359	-0.024	-0.024	0.000	0.000	0.000	0.000
217	A	282	PRO	0	0.033	0.017	40.556	0.003	0.003	0.000	0.000	0.000	0.000
218	A	283	GLN	0	-0.015	-0.025	41.553	0.002	0.002	0.000	0.000	0.000	0.000
219	A	284	THR	0	0.053	-0.066	45.623	0.002	0.002	0.000	0.000	0.000	0.000
220	A	285	THR	0	-0.040	-0.027	46.458	0.001	0.001	0.000	0.000	0.000	0.000
221	A	286	LEU	0	-0.019	-0.013	46.735	0.002	0.002	0.000	0.000	0.000	0.000
222	A	287	ALA	0	0.024	0.021	49.019	0.003	0.003	0.000	0.000	0.000	0.000
223	A	288	ALA	0	0.045	0.019	51.556	0.001	0.001	0.000	0.000	0.000	0.000
224	A	289	TYR	0	-0.002	-0.002	51.720	0.003	0.003	0.000	0.000	0.000	0.000
225	A	290	LEU	0	-0.043	-0.029	51.375	0.002	0.002	0.000	0.000	0.000	0.000
226	A	291	TYR	0	0.051	0.039	54.763	0.001	0.001	0.000	0.000	0.000	0.000
227	A	292	LEU	0	-0.007	-0.009	57.048	0.001	0.001	0.000	0.000	0.000	0.000
228	A	293	ARG	1	0.792	0.922	53.773	-0.013	-0.013	0.000	0.000	0.000	0.000
229	A	294	PHE	0	0.005	-0.017	55.170	0.002	0.002	0.000	0.000	0.000	0.000
230	A	295	TYR	0	-0.040	-0.053	59.224	0.001	0.001	0.000	0.000	0.000	0.000
231	A	296	GLY	0	-0.052	0.000	62.029	0.000	0.000	0.000	0.000	0.000	0.000
232	A	297	ILE	0	-0.013	-0.006	62.670	-0.001	-0.001	0.000	0.000	0.000	0.000
233	A	298	PRO	0	0.090	0.062	65.273	0.001	0.001	0.000	0.000	0.000	0.000
234	A	299	SER	0	-0.035	-0.016	68.226	0.001	0.001	0.000	0.000	0.000	0.000
235	A	300	VAL	0	-0.068	-0.030	67.655	0.000	0.000	0.000	0.000	0.000	0.000
236	A	301	SER	0	-0.024	-0.017	65.305	0.001	0.001	0.000	0.000	0.000	0.000
237	A	302	LYS	1	0.958	0.986	66.880	-0.007	-0.007	0.000	0.000	0.000	0.000
238	A	303	GLY	0	0.040	0.016	63.570	0.000	0.000	0.000	0.000	0.000	0.000
239	A	304	ASP	-1	-0.862	-0.932	59.851	0.012	0.012	0.000	0.000	0.000	0.000
240	A	305	GLY	0	-0.028	-0.004	62.969	0.001	0.001	0.000	0.000	0.000	0.000
241	A	306	PHE	0	0.012	-0.001	56.565	0.001	0.001	0.000	0.000	0.000	0.000
242	A	307	PRO	0	0.001	0.000	56.430	0.001	0.001	0.000	0.000	0.000	0.000
243	A	308	ASN	0	0.021	-0.002	59.709	-0.001	-0.001	0.000	0.000	0.000	0.000
244	A	309	LEU	0	0.015	0.006	56.650	0.002	0.002	0.000	0.000	0.000	0.000
245	A	310	ASN	0	0.011	-0.001	60.037	0.002	0.002	0.000	0.000	0.000	0.000
246	A	311	ALA	0	-0.029	-0.004	62.259	0.001	0.001	0.000	0.000	0.000	0.000
247	A	312	ASP	-1	-0.816	-0.876	55.885	0.037	0.037	0.000	0.000	0.000	0.000
248	A	313	GLU	-1	-0.898	-0.944	58.410	0.040	0.040	0.000	0.000	0.000	0.000
249	A	314	ASN	0	-0.040	-0.031	53.735	0.002	0.002	0.000	0.000	0.000	0.000
250	A	315	GLY	0	-0.036	-0.020	52.583	0.003	0.003	0.000	0.000	0.000	0.000
251	A	316	SER	0	0.010	0.008	53.571	-0.001	-0.001	0.000	0.000	0.000	0.000
252	A	317	LEU	0	0.019	0.026	56.312	-0.001	-0.001	0.000	0.000	0.000	0.000
253	A	318	LEU	0	0.001	-0.019	52.330	-0.001	-0.001	0.000	0.000	0.000	0.000
254	A	319	GLN	0	-0.038	-0.035	47.884	-0.001	-0.001	0.000	0.000	0.000	0.000
255	A	320	ASP	-1	-0.887	-0.936	51.961	0.044	0.044	0.000	0.000	0.000	0.000
256	A	321	ILE	0	-0.070	-0.020	53.800	-0.003	-0.003	0.000	0.000	0.000	0.000
257	A	322	PRO	0	-0.079	-0.021	51.347	0.001	0.001	0.000	0.000	0.000	0.000
258	A	323	ILE	0	0.036	0.000	46.801	-0.003	-0.003	0.000	0.000	0.000	0.000
259	A	324	LEU	0	-0.030	-0.010	48.572	-0.004	-0.004	0.000	0.000	0.000	0.000
260	A	325	ARG	1	0.849	0.904	51.875	-0.008	-0.008	0.000	0.000	0.000	0.000
261	A	326	GLY	0	-0.020	-0.022	55.468	-0.003	-0.003	0.000	0.000	0.000	0.000
262	A	327	LYS	1	0.939	0.954	56.719	-0.014	-0.014	0.000	0.000	0.000	0.000
263	A	328	SER	0	0.046	0.035	59.409	-0.001	-0.001	0.000	0.000	0.000	0.000
264	A	329	LEU	0	0.032	-0.009	58.753	0.000	0.000	0.000	0.000	0.000	0.000
265	A	330	THR	0	0.043	0.020	57.315	0.000	0.000	0.000	0.000	0.000	0.000
266	A	331	THR	0	-0.037	0.005	54.985	0.002	0.002	0.000	0.000	0.000	0.000
267	A	332	TYR	0	0.029	0.003	46.701	-0.003	-0.003	0.000	0.000	0.000	0.000
268	A	333	PRO	0	-0.052	-0.030	51.603	0.001	0.001	0.000	0.000	0.000	0.000
269	A	334	ARG	1	0.887	0.930	51.956	-0.022	-0.022	0.000	0.000	0.000	0.000
270	A	335	GLU	-1	-0.716	-0.831	47.083	0.031	0.031	0.000	0.000	0.000	0.000
271	A	336	GLU	-1	-0.808	-0.905	50.641	0.021	0.021	0.000	0.000	0.000	0.000
272	A	337	THR	0	-0.060	-0.032	53.028	-0.003	-0.003	0.000	0.000	0.000	0.000
273	A	338	PHE	0	0.096	0.042	48.852	-0.003	-0.003	0.000	0.000	0.000	0.000
274	A	339	SER	0	0.016	0.024	48.959	-0.002	-0.002	0.000	0.000	0.000	0.000
275	A	340	ASN	0	-0.083	-0.042	50.022	-0.005	-0.005	0.000	0.000	0.000	0.000
276	A	341	TYR	0	0.012	0.034	51.034	-0.002	-0.002	0.000	0.000	0.000	0.000
277	A	342	TYR	0	0.013	-0.021	43.808	-0.005	-0.005	0.000	0.000	0.000	0.000
278	A	343	THR	0	-0.064	-0.032	48.549	-0.004	-0.004	0.000	0.000	0.000	0.000
279	A	344	THR	0	-0.056	-0.034	50.016	-0.003	-0.003	0.000	0.000	0.000	0.000
280	A	345	VAL	0	0.037	0.028	47.838	-0.003	-0.003	0.000	0.000	0.000	0.000
281	A	346	PHE	0	-0.003	-0.011	42.264	-0.003	-0.003	0.000	0.000	0.000	0.000
282	A	347	ARG	1	0.871	0.946	47.789	0.015	0.015	0.000	0.000	0.000	0.000
283	A	348	TYR	0	-0.061	-0.055	50.783	-0.003	-0.003	0.000	0.000	0.000	0.000
284	A	349	CYS	0	-0.010	-0.008	47.171	-0.003	-0.003	0.000	0.000	0.000	0.000
285	A	350	HIS	0	-0.012	-0.005	47.633	-0.006	-0.006	0.000	0.000	0.000	0.000
286	A	351	LEU	0	0.001	0.015	42.440	-0.005	-0.005	0.000	0.000	0.000	0.000
287	A	352	PRO	0	-0.003	-0.005	40.802	0.005	0.005	0.000	0.000	0.000	0.000
288	A	353	TYR	0	0.050	0.012	42.467	0.002	0.002	0.000	0.000	0.000	0.000
289	A	354	LYS	1	0.913	0.959	38.601	0.021	0.021	0.000	0.000	0.000	0.000
290	A	355	ARG	1	0.890	0.920	41.393	-0.023	-0.023	0.000	0.000	0.000	0.000
291	A	356	ARG	1	0.880	0.910	37.082	-0.007	-0.007	0.000	0.000	0.000	0.000
292	A	357	GLU	-1	-0.790	-0.890	36.058	-0.001	-0.001	0.000	0.000	0.000	0.000
293	A	358	TYR	0	0.062	0.041	38.299	-0.002	-0.002	0.000	0.000	0.000	0.000
294	A	359	PHE	0	-0.026	0.002	41.062	0.002	0.002	0.000	0.000	0.000	0.000
295	A	360	ASN	0	0.012	0.018	38.615	0.001	0.001	0.000	0.000	0.000	0.000
296	A	361	LYS	1	0.905	0.938	35.386	-0.089	-0.089	0.000	0.000	0.000	0.000
297	A	362	CYS	0	-0.029	0.011	32.801	-0.007	-0.007	0.000	0.000	0.000	0.000
298	A	363	ASN	0	0.012	0.013	27.438	0.020	0.020	0.000	0.000	0.000	0.000
299	A	364	LEU	0	0.024	0.009	25.608	0.017	0.017	0.000	0.000	0.000	0.000
300	A	365	VAL	0	-0.005	-0.002	28.572	-0.011	-0.011	0.000	0.000	0.000	0.000
301	A	366	TYR	0	0.085	0.040	28.735	0.005	0.005	0.000	0.000	0.000	0.000
302	A	367	PRO	0	0.009	0.016	26.702	0.008	0.008	0.000	0.000	0.000	0.000
303	A	368	THR	0	-0.036	-0.031	28.828	-0.015	-0.015	0.000	0.000	0.000	0.000
304	A	369	TRP	0	0.010	0.001	26.572	0.022	0.022	0.000	0.000	0.000	0.000
305	A	370	ASP	-1	-0.751	-0.873	30.405	0.224	0.224	0.000	0.000	0.000	0.000
306	A	371	GLU	-1	-0.800	-0.880	32.347	0.125	0.125	0.000	0.000	0.000	0.000
307	A	372	ASP	-1	-0.833	-0.904	31.752	0.238	0.238	0.000	0.000	0.000	0.000
308	A	373	THR	0	0.007	0.002	27.455	0.000	0.000	0.000	0.000	0.000	0.000
309	A	374	PHE	0	-0.053	-0.033	30.585	-0.012	-0.012	0.000	0.000	0.000	0.000
310	A	375	ARG	1	0.889	0.920	32.610	-0.127	-0.127	0.000	0.000	0.000	0.000
311	A	376	THR	0	-0.023	-0.010	31.326	-0.008	-0.008	0.000	0.000	0.000	0.000
312	A	377	PHE	0	0.013	-0.007	25.241	-0.001	-0.001	0.000	0.000	0.000	0.000
313	A	378	PHE	0	-0.021	-0.017	29.292	-0.008	-0.008	0.000	0.000	0.000	0.000
314	A	379	ASN	0	-0.042	-0.018	32.580	-0.020	-0.020	0.000	0.000	0.000	0.000
315	A	380	GLU	-1	-0.900	-0.976	33.171	0.072	0.072	0.000	0.000	0.000	0.000
316	A	381	GLU	-1	-0.867	-0.910	34.195	0.103	0.103	0.000	0.000	0.000	0.000
317	A	382	ASN	0	-0.082	-0.031	33.155	0.000	0.000	0.000	0.000	0.000	0.000
318	A	383	HIS	1	0.812	0.905	29.412	-0.150	-0.150	0.000	0.000	0.000	0.000
319	A	384	GLY	0	0.061	0.033	31.136	-0.008	-0.008	0.000	0.000	0.000	0.000
320	A	385	ASN	0	-0.014	-0.007	29.008	-0.018	-0.018	0.000	0.000	0.000	0.000
321	A	386	TRP	0	-0.069	-0.014	26.099	-0.002	-0.002	0.000	0.000	0.000	0.000
322	A	387	LEU	0	0.024	0.014	26.179	-0.009	-0.009	0.000	0.000	0.000	0.000
323	A	388	GLU	-1	-0.921	-0.953	26.252	-0.007	-0.007	0.000	0.000	0.000	0.000
324	A	389	GLN	0	0.020	-0.008	27.483	0.028	0.028	0.000	0.000	0.000	0.000
325	A	390	PRO	0	0.035	0.019	27.010	-0.015	-0.015	0.000	0.000	0.000	0.000
326	A	391	GLU	-1	-0.836	-0.899	28.165	0.037	0.037	0.000	0.000	0.000	0.000
327	A	392	ALA	0	-0.048	-0.029	30.067	-0.010	-0.010	0.000	0.000	0.000	0.000
328	A	393	PHE	0	0.012	0.019	23.959	-0.011	-0.011	0.000	0.000	0.000	0.000
329	A	394	ALA	0	0.048	0.042	24.565	-0.005	-0.005	0.000	0.000	0.000	0.000
330	A	395	PHE	0	-0.031	-0.047	23.820	0.004	0.004	0.000	0.000	0.000	0.000
331	A	396	PRO	0	0.036	0.047	28.983	0.009	0.009	0.000	0.000	0.000	0.000
332	A	397	ASP	-1	-0.790	-0.923	32.328	0.022	0.022	0.000	0.000	0.000	0.000
333	A	398	LYS	1	0.838	0.909	31.813	-0.069	-0.069	0.000	0.000	0.000	0.000
334	A	399	ILE	0	-0.060	-0.018	30.563	0.011	0.011	0.000	0.000	0.000	0.000
335	A	400	PRO	0	-0.013	0.010	25.546	-0.009	-0.009	0.000	0.000	0.000	0.000
336	A	401	PHE	0	0.074	0.018	25.959	-0.007	-0.007	0.000	0.000	0.000	0.000
337	A	402	ASP	-1	-0.699	-0.856	22.616	-0.008	-0.008	0.000	0.000	0.000	0.000
338	A	403	PHE	0	-0.015	-0.019	24.185	-0.007	-0.007	0.000	0.000	0.000	0.000
339	A	404	LYS	1	0.841	0.936	27.908	-0.008	-0.008	0.000	0.000	0.000	0.000
340	A	405	LYS	1	0.934	0.984	28.444	0.068	0.068	0.000	0.000	0.000	0.000
341	A	406	ILE	0	0.039	0.039	24.640	-0.003	-0.003	0.000	0.000	0.000	0.000
342	A	407	MET	0	-0.094	-0.038	29.160	-0.002	-0.002	0.000	0.000	0.000	0.000
343	A	408	ASN	0	-0.060	-0.038	31.636	0.003	0.003	0.000	0.000	0.000	0.000
344	A	409	PHE	0	-0.063	-0.034	32.294	-0.006	-0.006	0.000	0.000	0.000	0.000
345	A	410	LYS	1	0.838	0.900	31.585	0.047	0.047	0.000	0.000	0.000	0.000
346	A	411	SER	0	0.049	0.019	26.896	0.002	0.002	0.000	0.000	0.000	0.000
347	A	412	PRO	0	-0.047	-0.024	24.048	0.010	0.010	0.000	0.000	0.000	0.000
348	A	413	TYR	0	-0.024	-0.053	21.427	-0.004	-0.004	0.000	0.000	0.000	0.000
349	A	414	THR	0	0.050	0.057	24.490	-0.003	-0.003	0.000	0.000	0.000	0.000
350	A	423	ASP	-1	-0.794	-0.909	44.858	-0.042	-0.042	0.000	0.000	0.000	0.000
351	A	424	PRO	0	-0.014	-0.001	46.392	0.001	0.001	0.000	0.000	0.000	0.000
352	A	425	PHE	0	0.008	-0.003	48.907	0.001	0.001	0.000	0.000	0.000	0.000
353	A	426	PRO	0	0.064	0.051	50.474	0.002	0.002	0.000	0.000	0.000	0.000
354	A	427	PRO	0	-0.007	0.005	51.623	0.000	0.000	0.000	0.000	0.000	0.000
355	A	428	PRO	0	0.038	0.016	54.721	0.002	0.002	0.000	0.000	0.000	0.000
356	A	429	LYS	1	0.998	0.981	57.783	0.008	0.008	0.000	0.000	0.000	0.000
357	A	430	ASP	-1	-0.895	-0.947	58.705	-0.014	-0.014	0.000	0.000	0.000	0.000
358	A	431	LEU	0	-0.010	0.008	58.983	0.001	0.001	0.000	0.000	0.000	0.000
359	A	432	LEU	0	-0.031	-0.015	54.247	0.002	0.002	0.000	0.000	0.000	0.000
360	A	433	VAL	0	-0.045	-0.029	58.260	0.002	0.002	0.000	0.000	0.000	0.000
361	A	434	GLN	0	-0.068	-0.047	61.195	0.002	0.002	0.000	0.000	0.000	0.000
362	A	435	ILE	0	-0.023	0.005	56.451	0.000	0.000	0.000	0.000	0.000	0.000
363	A	436	PHE	0	-0.008	-0.019	55.075	0.000	0.000	0.000	0.000	0.000	0.000
364	A	437	PRO	0	0.045	0.045	59.464	0.001	0.001	0.000	0.000	0.000	0.000
365	A	438	GLU	-1	-0.785	-0.902	60.765	0.005	0.005	0.000	0.000	0.000	0.000
366	A	439	ILE	0	0.009	0.010	54.987	0.002	0.002	0.000	0.000	0.000	0.000
367	A	440	ASP	-1	-0.821	-0.927	58.663	0.000	0.000	0.000	0.000	0.000	0.000
368	A	441	GLU	-1	-0.847	-0.912	60.776	0.007	0.007	0.000	0.000	0.000	0.000
369	A	442	TYR	0	0.004	-0.008	59.908	0.002	0.002	0.000	0.000	0.000	0.000
370	A	443	LYS	1	0.746	0.876	56.156	-0.001	-0.001	0.000	0.000	0.000	0.000
371	A	444	ARG	1	0.836	0.918	60.358	-0.003	-0.003	0.000	0.000	0.000	0.000
372	A	445	HIS	0	-0.034	0.000	63.979	0.000	0.000	0.000	0.000	0.000	0.000
373	A	446	ASP	-1	-0.835	-0.906	64.127	0.022	0.022	0.000	0.000	0.000	0.000
374	A	447	TYR	0	-0.053	-0.038	54.460	0.002	0.002	0.000	0.000	0.000	0.000
375	A	448	GLU	-1	-0.962	-0.997	59.355	0.025	0.025	0.000	0.000	0.000	0.000
376	A	449	GLY	0	0.033	0.035	59.952	0.002	0.002	0.000	0.000	0.000	0.000
377	A	450	LEU	0	-0.087	-0.033	58.205	0.001	0.001	0.000	0.000	0.000	0.000
378	A	451	SER	0	-0.004	-0.025	55.657	0.001	0.001	0.000	0.000	0.000	0.000
379	A	452	GLN	0	0.042	-0.007	50.202	-0.003	-0.003	0.000	0.000	0.000	0.000
380	A	453	ASN	0	-0.044	-0.019	50.874	-0.001	-0.001	0.000	0.000	0.000	0.000
381	A	454	SER	0	0.064	0.018	52.126	-0.002	-0.002	0.000	0.000	0.000	0.000
382	A	455	ARG	1	0.858	0.946	53.431	-0.031	-0.031	0.000	0.000	0.000	0.000
383	A	456	ASP	-1	-0.819	-0.885	48.308	0.034	0.034	0.000	0.000	0.000	0.000
384	A	457	PHE	0	0.001	-0.008	49.605	-0.003	-0.003	0.000	0.000	0.000	0.000
385	A	458	LEU	0	-0.023	-0.002	51.512	-0.003	-0.003	0.000	0.000	0.000	0.000
386	A	459	ASP	-1	-0.772	-0.856	48.447	0.007	0.007	0.000	0.000	0.000	0.000
387	A	460	LEU	0	-0.006	-0.002	45.984	-0.003	-0.003	0.000	0.000	0.000	0.000
388	A	461	MET	0	-0.037	-0.018	48.877	-0.003	-0.003	0.000	0.000	0.000	0.000
389	A	462	GLU	-1	-0.812	-0.891	51.327	-0.004	-0.004	0.000	0.000	0.000	0.000
390	A	463	VAL	0	0.035	0.025	45.262	-0.003	-0.003	0.000	0.000	0.000	0.000
391	A	464	LEU	0	-0.078	-0.040	47.067	-0.004	-0.004	0.000	0.000	0.000	0.000
392	A	465	ARG	1	0.785	0.875	49.587	0.001	0.001	0.000	0.000	0.000	0.000
393	A	466	GLU	-1	-0.828	-0.908	47.811	-0.027	-0.027	0.000	0.000	0.000	0.000
394	A	467	ARG	1	0.789	0.871	43.453	0.018	0.018	0.000	0.000	0.000	0.000
395	A	468	PHE	0	-0.012	-0.010	48.866	-0.003	-0.003	0.000	0.000	0.000	0.000
396	A	469	LEU	0	-0.012	-0.015	51.628	-0.002	-0.002	0.000	0.000	0.000	0.000
397	A	470	SER	0	-0.007	-0.015	49.196	-0.003	-0.003	0.000	0.000	0.000	0.000
398	A	471	ASN	0	0.040	-0.010	46.411	-0.006	-0.006	0.000	0.000	0.000	0.000
399	A	472	LEU	0	-0.027	0.003	50.775	-0.002	-0.002	0.000	0.000	0.000	0.000
400	A	473	PRO	0	0.010	0.018	53.400	-0.001	-0.001	0.000	0.000	0.000	0.000
401	A	474	TRP	0	-0.012	-0.015	48.689	-0.002	-0.002	0.000	0.000	0.000	0.000
402	A	475	ILE	0	-0.006	-0.010	51.042	-0.001	-0.001	0.000	0.000	0.000	0.000
403	A	476	TYR	0	0.011	0.015	53.737	0.001	0.001	0.000	0.000	0.000	0.000
404	A	477	LYS	1	0.892	0.958	52.791	0.050	0.050	0.000	0.000	0.000	0.000
405	A	478	PHE	0	-0.081	-0.045	49.847	-0.002	-0.002	0.000	0.000	0.000	0.000
406	A	479	PHE	0	-0.031	-0.020	52.009	0.000	0.000	0.000	0.000	0.000	0.000
407	A	480	PRO	0	0.051	0.032	57.492	0.002	0.002	0.000	0.000	0.000	0.000
408	A	481	ASN	0	-0.025	-0.013	60.571	0.002	0.002	0.000	0.000	0.000	0.000
409	A	482	HIS	0	0.018	0.015	54.897	0.002	0.002	0.000	0.000	0.000	0.000
410	A	483	ASP	-1	-0.737	-0.887	59.779	-0.011	-0.011	0.000	0.000	0.000	0.000
411	A	484	ILE	0	-0.050	-0.029	56.363	0.001	0.001	0.000	0.000	0.000	0.000
412	A	485	PHE	0	-0.053	-0.022	56.882	0.000	0.000	0.000	0.000	0.000	0.000
413	A	486	GLN	0	-0.012	-0.009	62.205	-0.001	-0.001	0.000	0.000	0.000	0.000
414	A	487	ASP	-1	-0.876	-0.944	64.369	-0.008	-0.008	0.000	0.000	0.000	0.000
415	A	488	PRO	0	0.006	-0.008	65.961	-0.001	-0.001	0.000	0.000	0.000	0.000
416	A	489	ILE	0	0.019	0.020	63.763	-0.001	-0.001	0.000	0.000	0.000	0.000
417	A	490	PHE	0	-0.009	-0.003	59.855	-0.002	-0.002	0.000	0.000	0.000	0.000
418	A	491	GLY	0	-0.016	0.008	64.206	-0.002	-0.002	0.000	0.000	0.000	0.000
419	A	492	ASN	0	-0.045	-0.014	66.890	-0.001	-0.001	0.000	0.000	0.000	0.000
420	A	493	SER	0	0.023	-0.007	66.284	-0.001	-0.001	0.000	0.000	0.000	0.000
421	A	494	ASP	-1	-0.812	-0.895	64.276	-0.019	-0.019	0.000	0.000	0.000	0.000
422	A	495	PHE	0	0.012	-0.008	59.765	-0.002	-0.002	0.000	0.000	0.000	0.000
423	A	496	GLN	0	-0.042	-0.032	61.276	-0.004	-0.004	0.000	0.000	0.000	0.000
424	A	497	SER	0	0.016	0.009	62.140	-0.002	-0.002	0.000	0.000	0.000	0.000
425	A	498	TYR	0	-0.031	-0.019	53.336	-0.002	-0.002	0.000	0.000	0.000	0.000
426	A	499	PHE	0	-0.015	-0.031	57.545	-0.003	-0.003	0.000	0.000	0.000	0.000
427	A	500	ASN	0	-0.041	-0.019	57.715	-0.003	-0.003	0.000	0.000	0.000	0.000
428	A	501	ASP	-1	-0.854	-0.935	58.210	-0.038	-0.038	0.000	0.000	0.000	0.000
429	A	502	LYS	1	0.744	0.884	49.896	0.036	0.036	0.000	0.000	0.000	0.000
430	A	503	THR	0	-0.051	-0.036	53.283	-0.004	-0.004	0.000	0.000	0.000	0.000
431	A	504	ILE	0	0.020	0.019	54.768	-0.003	-0.003	0.000	0.000	0.000	0.000
432	A	505	HIS	0	-0.013	-0.001	50.504	-0.005	-0.005	0.000	0.000	0.000	0.000
433	A	506	SER	0	-0.030	-0.014	51.197	-0.004	-0.004	0.000	0.000	0.000	0.000
434	A	507	LYS	1	0.954	0.975	53.075	0.047	0.047	0.000	0.000	0.000	0.000
435	A	508	GLY	0	-0.042	-0.022	55.908	0.000	0.000	0.000	0.000	0.000	0.000
436	A	509	SER	0	0.013	0.027	49.403	-0.003	-0.003	0.000	0.000	0.000	0.000
437	A	510	PRO	0	0.032	0.010	49.126	0.003	0.003	0.000	0.000	0.000	0.000
438	A	511	ILE	0	-0.015	-0.014	43.173	-0.001	-0.001	0.000	0.000	0.000	0.000
439	A	512	LEU	0	-0.089	-0.042	45.835	0.004	0.004	0.000	0.000	0.000	0.000
440	A	513	SER	0	-0.010	-0.020	45.651	-0.005	-0.005	0.000	0.000	0.000	0.000
441	A	514	PHE	0	0.066	0.038	44.124	-0.002	-0.002	0.000	0.000	0.000	0.000
442	A	515	ASP	-1	-0.846	-0.912	38.139	-0.103	-0.103	0.000	0.000	0.000	0.000
443	A	516	ILE	0	-0.066	-0.040	39.603	0.007	0.007	0.000	0.000	0.000	0.000
444	A	517	LEU	0	0.020	0.000	35.912	0.006	0.006	0.000	0.000	0.000	0.000
445	A	518	PRO	0	0.010	0.008	31.553	-0.006	-0.006	0.000	0.000	0.000	0.000
446	A	519	GLY	0	0.110	0.074	32.572	0.001	0.001	0.000	0.000	0.000	0.000
447	A	520	PHE	0	-0.006	-0.028	33.166	0.001	0.001	0.000	0.000	0.000	0.000
448	A	521	ASN	0	-0.015	-0.012	36.553	0.012	0.012	0.000	0.000	0.000	0.000
449	A	522	LYS	1	0.859	0.919	33.066	0.192	0.192	0.000	0.000	0.000	0.000
450	A	523	ILE	0	0.021	0.016	38.305	0.005	0.005	0.000	0.000	0.000	0.000
451	A	524	TYR	0	0.062	0.010	40.271	0.005	0.005	0.000	0.000	0.000	0.000
452	A	525	LYS	1	0.863	0.932	40.580	0.094	0.094	0.000	0.000	0.000	0.000
453	A	526	ASN	0	-0.002	0.021	43.698	0.008	0.008	0.000	0.000	0.000	0.000
454	A	527	LYS	1	0.910	0.945	46.200	0.068	0.068	0.000	0.000	0.000	0.000
455	A	528	THR	0	-0.008	0.004	49.474	0.004	0.004	0.000	0.000	0.000	0.000
456	A	529	ASN	0	-0.017	-0.019	44.261	0.005	0.005	0.000	0.000	0.000	0.000
457	A	530	PHE	0	0.006	0.018	44.438	0.002	0.002	0.000	0.000	0.000	0.000
458	A	531	TYR	0	0.026	-0.012	47.260	0.004	0.004	0.000	0.000	0.000	0.000
459	A	532	SER	0	-0.055	-0.012	48.331	0.002	0.002	0.000	0.000	0.000	0.000
460	A	533	LEU	0	-0.038	-0.020	44.207	0.001	0.001	0.000	0.000	0.000	0.000
461	A	534	LEU	0	-0.060	-0.024	48.311	0.004	0.004	0.000	0.000	0.000	0.000
462	A	535	ILE	0	-0.048	-0.024	49.945	-0.002	-0.002	0.000	0.000	0.000	0.000
463	A	536	GLU	-1	-0.752	-0.832	53.163	-0.027	-0.027	0.000	0.000	0.000	0.000
464	A	537	ARG	1	0.854	0.917	55.682	0.033	0.033	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:44:GLN)