FMO DATABASE

FMODB ID: 53R6Z

Calculation Name: 1E9S-L-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1E9S

Chain ID: L

ChEMBL ID:

UniProt ID: Q04230

Base Structure: X-ray

Registration Date: 2023-03-13

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	426
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-7454605.259803
FMO2-HF: Nuclear repulsion	7289314.711697
FMO2-HF: Total energy	-165290.548105
FMO2-MP2: Total energy	-165777.895499

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(L:72:ASN)

Summations of interaction energy for fragment #1(L:72:ASN)

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
-45.43	-27.112	13.076	-12.569	-18.822	0.027

Interaction energy analysis for fragmet #1(L:72:ASN)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.006 / q_NPA : -0.020

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	L	74	VAL	0	0.006	0.003	3.217	-0.635	1.831	-0.004	-1.122	-1.339	0.000
4	L	75	GLY	0	0.052	0.025	4.919	-0.923	-0.822	-0.001	-0.003	-0.096	0.000
5	L	76	GLN	0	0.055	0.030	4.388	1.119	1.196	-0.001	-0.028	-0.048	0.000
6	L	77	GLY	0	0.016	0.025	7.806	0.108	0.108	0.000	0.000	0.000	0.000
7	L	78	GLU	-1	-0.870	-0.937	10.570	0.336	0.336	0.000	0.000	0.000	0.000
8	L	79	PHE	0	-0.047	-0.023	7.650	0.192	0.192	0.000	0.000	0.000	0.000
9	L	80	GLY	0	0.069	0.045	10.000	-0.259	-0.259	0.000	0.000	0.000	0.000
10	L	81	GLY	0	0.012	0.015	9.973	-0.135	-0.135	0.000	0.000	0.000	0.000
11	L	82	ALA	0	0.000	-0.001	5.517	-0.407	-0.407	0.000	0.000	0.000	0.000
12	L	83	PRO	0	0.038	0.009	2.242	0.327	0.815	0.965	-0.377	-1.075	-0.001
13	L	84	PHE	0	-0.012	-0.020	2.747	-3.821	-0.978	1.339	-1.695	-2.487	0.001
14	L	85	LYS	1	0.856	0.926	2.460	-17.491	-14.325	4.398	-3.136	-4.429	0.003
15	L	86	ARG	1	0.864	0.912	3.143	-7.304	-7.560	0.084	0.368	-0.195	0.001
16	L	87	PHE	0	-0.017	0.004	6.721	-0.081	-0.081	0.000	0.000	0.000	0.000
17	L	88	LEU	0	-0.056	-0.028	9.470	-0.114	-0.114	0.000	0.000	0.000	0.000
18	L	89	ARG	1	0.860	0.894	12.529	-1.150	-1.150	0.000	0.000	0.000	0.000
19	L	90	GLY	0	0.034	0.029	14.658	0.044	0.044	0.000	0.000	0.000	0.000
20	L	91	THR	0	0.029	0.000	17.110	0.036	0.036	0.000	0.000	0.000	0.000
21	L	92	ARG	1	0.919	0.966	12.324	-1.085	-1.085	0.000	0.000	0.000	0.000
22	L	93	ILE	0	0.027	0.050	12.327	-0.068	-0.068	0.000	0.000	0.000	0.000
23	L	94	VAL	0	-0.086	-0.050	13.256	0.062	0.062	0.000	0.000	0.000	0.000
24	L	95	SER	0	0.044	0.014	15.105	-0.059	-0.059	0.000	0.000	0.000	0.000
25	L	96	GLY	0	0.071	0.022	16.458	0.068	0.068	0.000	0.000	0.000	0.000
26	L	97	GLY	0	0.001	-0.004	19.710	0.040	0.040	0.000	0.000	0.000	0.000
27	L	98	LYS	1	0.822	0.893	12.422	-0.237	-0.237	0.000	0.000	0.000	0.000
28	L	99	LEU	0	0.075	0.042	19.024	0.054	0.054	0.000	0.000	0.000	0.000
29	L	100	LYS	1	0.918	0.985	20.910	0.106	0.106	0.000	0.000	0.000	0.000
30	L	101	ARG	1	0.917	0.957	18.213	-0.055	-0.055	0.000	0.000	0.000	0.000
31	L	102	MET	0	-0.051	-0.016	18.837	0.023	0.023	0.000	0.000	0.000	0.000
32	L	103	THR	0	-0.021	-0.028	22.916	0.007	0.007	0.000	0.000	0.000	0.000
33	L	104	ARG	1	0.936	0.990	25.923	-0.050	-0.050	0.000	0.000	0.000	0.000
34	L	105	GLU	-1	-0.808	-0.904	28.195	0.164	0.164	0.000	0.000	0.000	0.000
35	L	106	LYS	1	0.853	0.918	31.114	-0.158	-0.158	0.000	0.000	0.000	0.000
36	L	107	ALA	0	-0.019	-0.007	34.270	-0.012	-0.012	0.000	0.000	0.000	0.000
37	L	108	LYS	1	0.994	1.004	35.314	-0.035	-0.035	0.000	0.000	0.000	0.000
38	L	109	GLN	0	-0.045	-0.041	30.013	0.001	0.001	0.000	0.000	0.000	0.000
39	L	110	VAL	0	0.040	0.051	34.410	-0.008	-0.008	0.000	0.000	0.000	0.000
40	L	111	THR	0	-0.087	-0.084	30.998	0.013	0.013	0.000	0.000	0.000	0.000
41	L	112	VAL	0	0.040	0.014	28.734	-0.005	-0.005	0.000	0.000	0.000	0.000
42	L	113	ALA	0	0.068	0.035	27.024	0.000	0.000	0.000	0.000	0.000	0.000
43	L	114	GLY	0	-0.014	-0.020	27.112	-0.018	-0.018	0.000	0.000	0.000	0.000
44	L	115	VAL	0	-0.094	-0.071	24.486	0.007	0.007	0.000	0.000	0.000	0.000
45	L	116	PRO	0	-0.037	0.011	26.778	0.000	0.000	0.000	0.000	0.000	0.000
46	L	117	MET	0	0.050	0.019	28.315	0.012	0.012	0.000	0.000	0.000	0.000
47	L	118	PRO	0	-0.033	-0.009	27.486	0.001	0.001	0.000	0.000	0.000	0.000
48	L	119	ARG	1	0.895	0.940	30.402	-0.095	-0.095	0.000	0.000	0.000	0.000
49	L	120	ASP	-1	-0.804	-0.874	30.933	0.187	0.187	0.000	0.000	0.000	0.000
50	L	121	ALA	0	-0.010	-0.004	30.236	0.002	0.002	0.000	0.000	0.000	0.000
51	L	122	GLU	-1	-0.704	-0.811	32.354	0.069	0.069	0.000	0.000	0.000	0.000
52	L	123	PRO	0	-0.041	-0.014	35.401	-0.007	-0.007	0.000	0.000	0.000	0.000
53	L	124	ARG	1	0.753	0.849	32.381	-0.173	-0.173	0.000	0.000	0.000	0.000
54	L	125	HIS	0	0.048	0.050	34.423	-0.003	-0.003	0.000	0.000	0.000	0.000
55	L	126	LEU	0	-0.053	-0.023	30.097	0.011	0.011	0.000	0.000	0.000	0.000
56	L	127	LEU	0	0.018	0.022	31.690	-0.007	-0.007	0.000	0.000	0.000	0.000
57	L	128	VAL	0	-0.013	-0.020	30.757	-0.001	-0.001	0.000	0.000	0.000	0.000
58	L	129	ASN	0	0.023	0.002	29.501	0.008	0.008	0.000	0.000	0.000	0.000
59	L	130	GLY	0	-0.012	-0.012	29.579	-0.012	-0.012	0.000	0.000	0.000	0.000
60	L	131	ALA	0	0.030	0.021	31.006	0.011	0.011	0.000	0.000	0.000	0.000
61	L	132	THR	0	0.032	0.002	33.126	0.004	0.004	0.000	0.000	0.000	0.000
62	L	133	GLY	0	-0.002	0.006	35.047	-0.009	-0.009	0.000	0.000	0.000	0.000
63	L	134	THR	0	0.028	0.033	30.039	-0.005	-0.005	0.000	0.000	0.000	0.000
64	L	135	GLY	0	0.015	-0.006	30.474	-0.009	-0.009	0.000	0.000	0.000	0.000
65	L	136	LYS	1	0.873	0.933	32.742	0.065	0.065	0.000	0.000	0.000	0.000
66	L	137	SER	0	0.040	0.020	34.136	0.007	0.007	0.000	0.000	0.000	0.000
67	L	138	VAL	0	-0.016	-0.008	33.081	0.008	0.008	0.000	0.000	0.000	0.000
68	L	139	LEU	0	0.033	0.025	29.767	0.007	0.007	0.000	0.000	0.000	0.000
69	L	140	LEU	0	0.053	0.011	33.486	0.012	0.012	0.000	0.000	0.000	0.000
70	L	141	ARG	1	0.854	0.931	36.682	0.073	0.073	0.000	0.000	0.000	0.000
71	L	142	GLU	-1	-0.795	-0.858	31.844	-0.041	-0.041	0.000	0.000	0.000	0.000
72	L	143	LEU	0	-0.019	-0.006	33.606	0.009	0.009	0.000	0.000	0.000	0.000
73	L	144	ALA	0	0.050	0.018	36.175	0.010	0.010	0.000	0.000	0.000	0.000
74	L	145	TYR	0	0.006	-0.005	38.135	0.002	0.002	0.000	0.000	0.000	0.000
75	L	146	THR	0	-0.017	-0.024	35.322	0.010	0.010	0.000	0.000	0.000	0.000
76	L	147	GLY	0	0.031	0.014	38.511	0.008	0.008	0.000	0.000	0.000	0.000
77	L	148	LEU	0	0.038	0.023	40.224	0.005	0.005	0.000	0.000	0.000	0.000
78	L	149	LEU	0	-0.046	-0.005	39.594	0.003	0.003	0.000	0.000	0.000	0.000
79	L	150	ARG	1	0.579	0.757	36.859	-0.052	-0.052	0.000	0.000	0.000	0.000
80	L	151	GLY	0	-0.002	-0.012	42.372	0.006	0.006	0.000	0.000	0.000	0.000
81	L	152	ASP	-1	-0.790	-0.871	41.616	0.050	0.050	0.000	0.000	0.000	0.000
82	L	153	ARG	1	0.847	0.937	44.668	-0.032	-0.032	0.000	0.000	0.000	0.000
83	L	154	MET	0	-0.062	-0.045	43.289	0.005	0.005	0.000	0.000	0.000	0.000
84	L	155	VAL	0	0.057	0.043	45.793	-0.003	-0.003	0.000	0.000	0.000	0.000
85	L	156	ILE	0	-0.059	-0.040	43.469	0.001	0.001	0.000	0.000	0.000	0.000
86	L	157	VAL	0	-0.014	0.015	44.631	-0.002	-0.002	0.000	0.000	0.000	0.000
87	L	158	ASP	-1	-0.770	-0.907	44.722	-0.034	-0.034	0.000	0.000	0.000	0.000
88	L	159	PRO	0	0.077	0.052	43.963	0.001	0.001	0.000	0.000	0.000	0.000
89	L	160	ASN	0	-0.081	-0.060	46.649	-0.001	-0.001	0.000	0.000	0.000	0.000
90	L	161	GLY	0	0.016	0.012	48.914	-0.002	-0.002	0.000	0.000	0.000	0.000
91	L	162	ASP	-1	-0.828	-0.894	43.188	-0.061	-0.061	0.000	0.000	0.000	0.000
92	L	163	MET	0	-0.027	-0.043	40.586	-0.003	-0.003	0.000	0.000	0.000	0.000
93	L	164	LEU	0	0.010	0.015	45.391	0.002	0.002	0.000	0.000	0.000	0.000
94	L	165	SER	0	-0.049	-0.008	47.652	0.000	0.000	0.000	0.000	0.000	0.000
95	L	166	LYS	1	0.836	0.901	43.911	0.061	0.061	0.000	0.000	0.000	0.000
96	L	167	PHE	0	-0.073	-0.062	41.008	0.000	0.000	0.000	0.000	0.000	0.000
97	L	168	GLY	0	0.025	0.023	47.176	0.005	0.005	0.000	0.000	0.000	0.000
98	L	169	ARG	1	0.721	0.836	49.343	-0.005	-0.005	0.000	0.000	0.000	0.000
99	L	170	ASP	-1	-0.820	-0.908	53.006	-0.011	-0.011	0.000	0.000	0.000	0.000
100	L	171	LYS	1	0.831	0.924	53.732	-0.014	-0.014	0.000	0.000	0.000	0.000
101	L	172	ASP	-1	-0.793	-0.850	51.263	0.004	0.004	0.000	0.000	0.000	0.000
102	L	173	ILE	0	0.004	-0.001	53.942	-0.002	-0.002	0.000	0.000	0.000	0.000
103	L	174	ILE	0	0.023	0.006	53.543	-0.001	-0.001	0.000	0.000	0.000	0.000
104	L	175	LEU	0	-0.008	-0.001	54.116	0.002	0.002	0.000	0.000	0.000	0.000
105	L	176	ASN	0	0.048	0.001	54.338	-0.001	-0.001	0.000	0.000	0.000	0.000
106	L	177	PRO	0	0.007	0.012	56.517	0.000	0.000	0.000	0.000	0.000	0.000
107	L	178	TYR	0	-0.028	-0.037	58.250	-0.001	-0.001	0.000	0.000	0.000	0.000
108	L	179	ASP	-1	-0.755	-0.836	56.689	-0.025	-0.025	0.000	0.000	0.000	0.000
109	L	180	GLN	0	0.037	-0.008	59.258	0.003	0.003	0.000	0.000	0.000	0.000
110	L	181	ARG	1	0.688	0.802	54.556	0.025	0.025	0.000	0.000	0.000	0.000
111	L	182	THR	0	-0.075	-0.027	58.295	0.002	0.002	0.000	0.000	0.000	0.000
112	L	183	LYS	1	0.870	0.954	58.676	0.001	0.001	0.000	0.000	0.000	0.000
113	L	184	GLY	0	0.080	0.034	60.925	-0.001	-0.001	0.000	0.000	0.000	0.000
114	L	185	TRP	0	-0.082	-0.073	58.064	0.002	0.002	0.000	0.000	0.000	0.000
115	L	186	SER	0	0.113	0.054	62.304	-0.001	-0.001	0.000	0.000	0.000	0.000
116	L	187	PHE	0	0.013	0.000	60.313	0.002	0.002	0.000	0.000	0.000	0.000
117	L	188	PHE	0	0.035	0.000	61.604	0.003	0.003	0.000	0.000	0.000	0.000
118	L	189	ASN	0	-0.039	-0.029	62.236	0.002	0.002	0.000	0.000	0.000	0.000
119	L	190	GLU	-1	-0.732	-0.833	58.369	0.022	0.022	0.000	0.000	0.000	0.000
120	L	191	ILE	0	-0.054	-0.014	61.034	0.004	0.004	0.000	0.000	0.000	0.000
121	L	192	ARG	1	0.782	0.876	59.522	-0.033	-0.033	0.000	0.000	0.000	0.000
122	L	193	ASN	0	-0.051	-0.038	61.650	0.001	0.001	0.000	0.000	0.000	0.000
123	L	194	ASP	-1	-0.762	-0.882	64.884	0.030	0.030	0.000	0.000	0.000	0.000
124	L	195	TYR	0	-0.001	-0.015	58.178	-0.001	-0.001	0.000	0.000	0.000	0.000
125	L	196	ASP	-1	-0.746	-0.878	59.740	0.038	0.038	0.000	0.000	0.000	0.000
126	L	197	TRP	0	0.080	0.047	60.887	-0.002	-0.002	0.000	0.000	0.000	0.000
127	L	198	GLN	0	0.040	0.034	58.385	-0.003	-0.003	0.000	0.000	0.000	0.000
128	L	199	ARG	1	0.791	0.884	54.128	-0.044	-0.044	0.000	0.000	0.000	0.000
129	L	200	TYR	0	0.001	-0.032	55.361	0.001	0.001	0.000	0.000	0.000	0.000
130	L	201	ALA	0	0.035	0.036	58.336	-0.003	-0.003	0.000	0.000	0.000	0.000
131	L	202	LEU	0	-0.055	-0.040	54.183	-0.002	-0.002	0.000	0.000	0.000	0.000
132	L	203	SER	0	-0.072	-0.042	53.713	-0.001	-0.001	0.000	0.000	0.000	0.000
133	L	204	VAL	0	-0.013	0.001	54.894	-0.003	-0.003	0.000	0.000	0.000	0.000
134	L	205	VAL	0	-0.017	0.001	57.133	-0.003	-0.003	0.000	0.000	0.000	0.000
135	L	206	PRO	0	0.040	0.024	51.619	0.003	0.003	0.000	0.000	0.000	0.000
136	L	207	ARG	1	0.853	0.920	49.953	-0.037	-0.037	0.000	0.000	0.000	0.000
137	L	208	GLY	0	0.048	0.021	51.507	-0.003	-0.003	0.000	0.000	0.000	0.000
138	L	209	LYS	1	0.788	0.873	47.050	0.012	0.012	0.000	0.000	0.000	0.000
139	L	210	THR	0	-0.014	-0.015	49.387	0.002	0.002	0.000	0.000	0.000	0.000
140	L	211	ASP	-1	-0.866	-0.944	51.733	0.030	0.030	0.000	0.000	0.000	0.000
141	L	212	GLU	-1	-0.909	-0.960	53.780	0.008	0.008	0.000	0.000	0.000	0.000
142	L	213	ALA	0	0.000	0.006	54.371	0.000	0.000	0.000	0.000	0.000	0.000
143	L	214	GLU	-1	-0.693	-0.817	53.652	0.026	0.026	0.000	0.000	0.000	0.000
144	L	215	GLU	-1	-0.897	-0.894	55.775	0.021	0.021	0.000	0.000	0.000	0.000
145	L	216	TRP	0	0.008	-0.011	59.020	-0.001	-0.001	0.000	0.000	0.000	0.000
146	L	217	ALA	0	0.017	0.008	56.990	0.000	0.000	0.000	0.000	0.000	0.000
147	L	218	SER	0	-0.074	-0.048	58.223	0.002	0.002	0.000	0.000	0.000	0.000
148	L	219	TYR	0	-0.057	-0.051	60.276	0.001	0.001	0.000	0.000	0.000	0.000
149	L	220	GLY	0	0.049	0.016	62.161	-0.001	-0.001	0.000	0.000	0.000	0.000
150	L	221	ARG	1	0.726	0.829	55.135	-0.023	-0.023	0.000	0.000	0.000	0.000
151	L	222	LEU	0	-0.057	-0.006	62.164	0.001	0.001	0.000	0.000	0.000	0.000
152	L	223	LEU	0	0.030	0.017	65.219	0.000	0.000	0.000	0.000	0.000	0.000
153	L	224	LEU	0	0.008	0.020	61.738	0.000	0.000	0.000	0.000	0.000	0.000
154	L	225	ARG	1	0.874	0.901	63.174	-0.027	-0.027	0.000	0.000	0.000	0.000
155	L	226	GLU	-1	-0.853	-0.928	65.805	0.025	0.025	0.000	0.000	0.000	0.000
156	L	227	THR	0	-0.022	-0.024	69.050	-0.001	-0.001	0.000	0.000	0.000	0.000
157	L	228	ALA	0	-0.035	-0.016	66.963	-0.001	-0.001	0.000	0.000	0.000	0.000
158	L	229	LYS	1	0.823	0.905	67.010	-0.028	-0.028	0.000	0.000	0.000	0.000
159	L	230	LYS	1	0.875	0.933	70.194	-0.014	-0.014	0.000	0.000	0.000	0.000
160	L	231	LEU	0	-0.002	0.016	71.153	0.000	0.000	0.000	0.000	0.000	0.000
161	L	232	ALA	0	-0.014	-0.013	70.276	-0.001	-0.001	0.000	0.000	0.000	0.000
162	L	233	LEU	0	-0.052	-0.010	72.424	0.000	0.000	0.000	0.000	0.000	0.000
163	L	234	ILE	0	-0.087	-0.040	75.385	0.000	0.000	0.000	0.000	0.000	0.000
164	L	235	GLY	0	0.019	0.007	76.057	-0.001	-0.001	0.000	0.000	0.000	0.000
165	L	236	THR	0	-0.007	0.003	75.247	-0.001	-0.001	0.000	0.000	0.000	0.000
166	L	237	PRO	0	0.017	0.027	69.844	-0.001	-0.001	0.000	0.000	0.000	0.000
167	L	238	SER	0	0.002	-0.010	69.979	-0.001	-0.001	0.000	0.000	0.000	0.000
168	L	239	MET	0	0.054	0.021	64.276	0.001	0.001	0.000	0.000	0.000	0.000
169	L	240	ARG	1	0.950	0.972	68.199	0.003	0.003	0.000	0.000	0.000	0.000
170	L	241	GLU	-1	-0.831	-0.895	70.729	0.004	0.004	0.000	0.000	0.000	0.000
171	L	242	LEU	0	0.000	-0.008	66.134	0.000	0.000	0.000	0.000	0.000	0.000
172	L	243	PHE	0	-0.018	-0.009	66.093	0.000	0.000	0.000	0.000	0.000	0.000
173	L	244	HIS	0	0.045	0.022	69.090	-0.002	-0.002	0.000	0.000	0.000	0.000
174	L	245	TRP	0	-0.020	-0.022	72.692	0.000	0.000	0.000	0.000	0.000	0.000
175	L	246	THR	0	-0.030	-0.048	67.998	0.000	0.000	0.000	0.000	0.000	0.000
176	L	247	THR	0	-0.053	-0.030	67.857	0.000	0.000	0.000	0.000	0.000	0.000
177	L	248	ILE	0	-0.064	-0.028	70.116	-0.001	-0.001	0.000	0.000	0.000	0.000
178	L	249	ALA	0	-0.002	0.025	73.499	-0.001	-0.001	0.000	0.000	0.000	0.000
179	L	250	THR	0	-0.011	-0.036	75.378	0.000	0.000	0.000	0.000	0.000	0.000
180	L	251	PHE	0	0.004	-0.023	72.076	0.001	0.001	0.000	0.000	0.000	0.000
181	L	252	ASP	-1	-0.894	-0.956	76.682	0.006	0.006	0.000	0.000	0.000	0.000
182	L	253	ASP	-1	-0.820	-0.868	78.569	0.004	0.004	0.000	0.000	0.000	0.000
183	L	254	LEU	0	-0.064	-0.020	71.539	0.001	0.001	0.000	0.000	0.000	0.000
184	L	255	ARG	1	0.885	0.934	75.004	-0.008	-0.008	0.000	0.000	0.000	0.000
185	L	256	GLY	0	0.070	0.046	77.293	0.001	0.001	0.000	0.000	0.000	0.000
186	L	257	PHE	0	-0.008	0.000	74.114	0.001	0.001	0.000	0.000	0.000	0.000
187	L	258	LEU	0	-0.052	-0.024	71.932	0.001	0.001	0.000	0.000	0.000	0.000
188	L	259	GLU	-1	-0.877	-0.922	75.830	0.014	0.014	0.000	0.000	0.000	0.000
189	L	260	GLY	0	-0.060	-0.035	78.434	0.000	0.000	0.000	0.000	0.000	0.000
190	L	261	THR	0	-0.100	-0.065	73.007	0.002	0.002	0.000	0.000	0.000	0.000
191	L	262	LEU	0	0.018	-0.004	69.389	0.000	0.000	0.000	0.000	0.000	0.000
192	L	263	ALA	0	-0.055	-0.039	70.049	0.001	0.001	0.000	0.000	0.000	0.000
193	L	264	GLU	-1	-0.866	-0.901	71.817	0.017	0.017	0.000	0.000	0.000	0.000
194	L	265	SER	0	0.009	-0.016	75.195	-0.001	-0.001	0.000	0.000	0.000	0.000
195	L	266	LEU	0	-0.050	-0.012	68.584	0.000	0.000	0.000	0.000	0.000	0.000
196	L	267	PHE	0	-0.028	-0.014	66.903	0.000	0.000	0.000	0.000	0.000	0.000
197	L	268	ALA	0	0.012	-0.006	72.454	-0.002	-0.002	0.000	0.000	0.000	0.000
198	L	269	GLY	0	0.058	0.031	75.760	0.001	0.001	0.000	0.000	0.000	0.000
199	L	270	SER	0	-0.015	-0.007	74.018	0.000	0.000	0.000	0.000	0.000	0.000
200	L	271	ASN	0	0.050	0.007	74.071	-0.001	-0.001	0.000	0.000	0.000	0.000
201	L	272	GLU	-1	-0.804	-0.880	67.813	0.013	0.013	0.000	0.000	0.000	0.000
202	L	273	ALA	0	0.049	0.037	69.890	0.000	0.000	0.000	0.000	0.000	0.000
203	L	274	SER	0	0.062	0.022	71.290	0.000	0.000	0.000	0.000	0.000	0.000
204	L	275	LYS	1	0.857	0.929	65.219	-0.013	-0.013	0.000	0.000	0.000	0.000
205	L	276	ALA	0	0.007	0.008	66.692	-0.001	-0.001	0.000	0.000	0.000	0.000
206	L	277	LEU	0	-0.010	-0.002	66.926	0.000	0.000	0.000	0.000	0.000	0.000
207	L	278	THR	0	-0.024	-0.026	68.455	-0.001	-0.001	0.000	0.000	0.000	0.000
208	L	279	SER	0	-0.022	-0.017	63.594	-0.002	-0.002	0.000	0.000	0.000	0.000
209	L	280	ALA	0	-0.021	-0.003	64.003	-0.001	-0.001	0.000	0.000	0.000	0.000
210	L	281	ARG	1	0.884	0.945	65.009	-0.003	-0.003	0.000	0.000	0.000	0.000
211	L	282	PHE	0	0.004	0.015	63.681	-0.001	-0.001	0.000	0.000	0.000	0.000
212	L	283	VAL	0	-0.002	0.008	59.453	-0.001	-0.001	0.000	0.000	0.000	0.000
213	L	284	LEU	0	-0.005	-0.011	61.120	-0.001	-0.001	0.000	0.000	0.000	0.000
214	L	285	SER	0	-0.064	-0.029	63.447	-0.002	-0.002	0.000	0.000	0.000	0.000
215	L	286	ASP	-1	-0.904	-0.946	57.893	-0.009	-0.009	0.000	0.000	0.000	0.000
216	L	287	LYS	1	0.812	0.890	54.955	0.000	0.000	0.000	0.000	0.000	0.000
217	L	288	LEU	0	0.002	-0.003	59.657	0.000	0.000	0.000	0.000	0.000	0.000
218	L	289	PRO	0	0.030	0.035	61.813	0.000	0.000	0.000	0.000	0.000	0.000
219	L	290	GLU	-1	-0.781	-0.879	58.417	-0.015	-0.015	0.000	0.000	0.000	0.000
220	L	291	HIS	0	-0.065	-0.046	57.926	0.002	0.002	0.000	0.000	0.000	0.000
221	L	292	VAL	0	-0.065	-0.022	62.091	0.001	0.001	0.000	0.000	0.000	0.000
222	L	293	THR	0	-0.058	-0.043	62.362	0.001	0.001	0.000	0.000	0.000	0.000
223	L	294	MET	0	-0.075	-0.015	58.884	-0.001	-0.001	0.000	0.000	0.000	0.000
224	L	295	PRO	0	0.025	0.020	62.193	0.001	0.001	0.000	0.000	0.000	0.000
225	L	296	ASP	-1	-0.855	-0.930	64.229	0.001	0.001	0.000	0.000	0.000	0.000
226	L	297	GLY	0	-0.051	-0.040	65.341	-0.001	-0.001	0.000	0.000	0.000	0.000
227	L	298	ASP	-1	-0.910	-0.933	65.692	0.014	0.014	0.000	0.000	0.000	0.000
228	L	299	PHE	0	-0.051	-0.013	56.053	0.002	0.002	0.000	0.000	0.000	0.000
229	L	300	SER	0	0.037	0.019	60.000	0.001	0.001	0.000	0.000	0.000	0.000
230	L	301	ILE	0	0.005	-0.021	53.446	0.001	0.001	0.000	0.000	0.000	0.000
231	L	302	ARG	1	0.799	0.892	55.438	-0.033	-0.033	0.000	0.000	0.000	0.000
232	L	303	SER	0	0.093	0.027	56.463	0.003	0.003	0.000	0.000	0.000	0.000
233	L	304	TRP	0	-0.032	0.000	49.831	0.002	0.002	0.000	0.000	0.000	0.000
234	L	305	LEU	0	-0.078	-0.043	50.427	0.001	0.001	0.000	0.000	0.000	0.000
235	L	306	GLU	-1	-0.891	-0.917	53.176	0.041	0.041	0.000	0.000	0.000	0.000
236	L	307	ASP	-1	-0.823	-0.897	55.806	0.025	0.025	0.000	0.000	0.000	0.000
237	L	308	PRO	0	-0.065	-0.044	53.445	-0.001	-0.001	0.000	0.000	0.000	0.000
238	L	309	ASN	0	-0.096	-0.073	53.243	-0.002	-0.002	0.000	0.000	0.000	0.000
239	L	310	GLY	0	0.127	0.080	55.137	-0.003	-0.003	0.000	0.000	0.000	0.000
240	L	311	GLY	0	-0.055	-0.022	52.368	-0.003	-0.003	0.000	0.000	0.000	0.000
241	L	312	ASN	0	-0.019	-0.026	47.587	0.008	0.008	0.000	0.000	0.000	0.000
242	L	313	LEU	0	0.023	0.014	49.809	-0.002	-0.002	0.000	0.000	0.000	0.000
243	L	314	PHE	0	-0.042	-0.010	47.096	0.000	0.000	0.000	0.000	0.000	0.000
244	L	315	ILE	0	0.028	0.025	49.336	0.000	0.000	0.000	0.000	0.000	0.000
245	L	316	THR	0	0.007	0.007	49.406	-0.002	-0.002	0.000	0.000	0.000	0.000
246	L	317	TRP	0	0.030	0.004	46.135	0.003	0.003	0.000	0.000	0.000	0.000
247	L	318	ARG	1	0.885	0.943	50.864	0.039	0.039	0.000	0.000	0.000	0.000
248	L	319	GLU	-1	-0.830	-0.919	45.495	-0.056	-0.056	0.000	0.000	0.000	0.000
249	L	320	ASP	-1	-0.888	-0.913	50.289	-0.043	-0.043	0.000	0.000	0.000	0.000
250	L	321	MET	0	-0.018	-0.013	53.182	0.002	0.002	0.000	0.000	0.000	0.000
251	L	322	GLY	0	-0.014	0.002	50.569	0.003	0.003	0.000	0.000	0.000	0.000
252	L	323	PRO	0	-0.014	-0.030	51.234	0.004	0.004	0.000	0.000	0.000	0.000
253	L	324	ALA	0	0.029	0.024	52.900	0.003	0.003	0.000	0.000	0.000	0.000
254	L	325	LEU	0	0.051	0.022	53.664	0.003	0.003	0.000	0.000	0.000	0.000
255	L	326	ARG	1	0.830	0.947	46.805	0.013	0.013	0.000	0.000	0.000	0.000
256	L	327	PRO	0	0.037	0.026	51.974	0.004	0.004	0.000	0.000	0.000	0.000
257	L	328	LEU	0	0.045	0.027	54.435	0.003	0.003	0.000	0.000	0.000	0.000
258	L	329	ILE	0	0.011	0.001	49.195	0.003	0.003	0.000	0.000	0.000	0.000
259	L	330	SER	0	-0.030	-0.037	49.747	0.003	0.003	0.000	0.000	0.000	0.000
260	L	331	ALA	0	0.037	0.037	50.787	0.005	0.005	0.000	0.000	0.000	0.000
261	L	332	TRP	0	0.029	-0.003	52.483	0.003	0.003	0.000	0.000	0.000	0.000
262	L	333	VAL	0	0.006	-0.005	46.154	0.004	0.004	0.000	0.000	0.000	0.000
263	L	334	ASP	-1	-0.742	-0.838	48.790	0.037	0.037	0.000	0.000	0.000	0.000
264	L	335	VAL	0	0.049	0.024	50.505	0.005	0.005	0.000	0.000	0.000	0.000
265	L	336	VAL	0	-0.032	0.003	48.022	0.004	0.004	0.000	0.000	0.000	0.000
266	L	337	CYS	0	-0.076	-0.039	46.702	0.006	0.006	0.000	0.000	0.000	0.000
267	L	338	THR	0	0.060	0.034	48.661	0.005	0.005	0.000	0.000	0.000	0.000
268	L	339	SER	0	-0.007	-0.003	51.617	0.004	0.004	0.000	0.000	0.000	0.000
269	L	340	ILE	0	-0.040	-0.017	46.952	0.003	0.003	0.000	0.000	0.000	0.000
270	L	341	LEU	0	-0.037	-0.027	47.189	0.005	0.005	0.000	0.000	0.000	0.000
271	L	342	SER	0	-0.049	-0.017	50.769	0.001	0.001	0.000	0.000	0.000	0.000
272	L	343	LEU	0	-0.029	0.013	50.286	0.000	0.000	0.000	0.000	0.000	0.000
273	L	344	PRO	0	0.037	0.032	52.352	0.004	0.004	0.000	0.000	0.000	0.000
274	L	345	GLU	-1	-0.799	-0.883	47.990	0.096	0.096	0.000	0.000	0.000	0.000
275	L	346	GLU	-1	-0.860	-0.942	49.299	0.061	0.061	0.000	0.000	0.000	0.000
276	L	347	PRO	0	-0.026	-0.016	45.455	-0.001	-0.001	0.000	0.000	0.000	0.000
277	L	348	LYS	1	0.939	0.979	44.822	-0.050	-0.050	0.000	0.000	0.000	0.000
278	L	349	ARG	1	0.837	0.915	46.035	-0.062	-0.062	0.000	0.000	0.000	0.000
279	L	350	ARG	1	0.786	0.889	41.452	-0.047	-0.047	0.000	0.000	0.000	0.000
280	L	351	LEU	0	-0.015	0.014	44.181	-0.006	-0.006	0.000	0.000	0.000	0.000
281	L	352	TRP	0	-0.014	-0.034	36.079	0.007	0.007	0.000	0.000	0.000	0.000
282	L	353	LEU	0	0.033	0.014	41.940	-0.004	-0.004	0.000	0.000	0.000	0.000
283	L	354	PHE	0	0.004	-0.017	38.206	0.003	0.003	0.000	0.000	0.000	0.000
284	L	355	ILE	0	0.010	0.009	40.895	-0.004	-0.004	0.000	0.000	0.000	0.000
285	L	356	ASP	-1	-0.835	-0.948	40.198	-0.037	-0.037	0.000	0.000	0.000	0.000
286	L	357	GLU	-1	-0.828	-0.903	38.274	-0.041	-0.041	0.000	0.000	0.000	0.000
287	L	358	LEU	0	-0.012	-0.023	38.490	0.003	0.003	0.000	0.000	0.000	0.000
288	L	359	ALA	0	-0.023	-0.022	40.183	0.003	0.003	0.000	0.000	0.000	0.000
289	L	360	SER	0	0.005	-0.002	42.009	-0.003	-0.003	0.000	0.000	0.000	0.000
290	L	361	LEU	0	-0.033	0.002	44.746	-0.001	-0.001	0.000	0.000	0.000	0.000
291	L	362	GLU	-1	-0.820	-0.919	46.521	-0.003	-0.003	0.000	0.000	0.000	0.000
292	L	363	LYS	1	0.813	0.908	46.346	-0.027	-0.027	0.000	0.000	0.000	0.000
293	L	364	LEU	0	-0.040	-0.026	45.878	0.002	0.002	0.000	0.000	0.000	0.000
294	L	365	ALA	0	0.004	0.000	47.479	0.004	0.004	0.000	0.000	0.000	0.000
295	L	366	SER	0	-0.022	-0.037	48.822	0.006	0.006	0.000	0.000	0.000	0.000
296	L	367	LEU	0	-0.008	-0.006	42.367	0.005	0.005	0.000	0.000	0.000	0.000
297	L	368	ALA	0	0.052	0.021	42.852	0.005	0.005	0.000	0.000	0.000	0.000
298	L	369	ASP	-1	-0.820	-0.899	43.283	0.077	0.077	0.000	0.000	0.000	0.000
299	L	370	ALA	0	0.012	0.011	44.828	0.007	0.007	0.000	0.000	0.000	0.000
300	L	371	LEU	0	-0.036	-0.020	38.746	0.004	0.004	0.000	0.000	0.000	0.000
301	L	372	THR	0	-0.051	-0.021	39.893	0.012	0.012	0.000	0.000	0.000	0.000
302	L	373	LYS	1	0.818	0.884	41.718	-0.073	-0.073	0.000	0.000	0.000	0.000
303	L	374	GLY	0	0.093	0.061	43.352	-0.003	-0.003	0.000	0.000	0.000	0.000
304	L	375	ARG	1	0.919	0.962	38.961	-0.137	-0.137	0.000	0.000	0.000	0.000
305	L	376	LYS	1	0.806	0.872	42.402	-0.103	-0.103	0.000	0.000	0.000	0.000
306	L	377	ALA	0	0.020	0.034	45.621	-0.002	-0.002	0.000	0.000	0.000	0.000
307	L	378	GLY	0	0.016	0.008	43.083	-0.005	-0.005	0.000	0.000	0.000	0.000
308	L	379	LEU	0	-0.011	-0.006	42.608	-0.005	-0.005	0.000	0.000	0.000	0.000
309	L	380	ARG	1	0.791	0.891	38.722	-0.066	-0.066	0.000	0.000	0.000	0.000
310	L	381	VAL	0	0.029	0.019	39.182	-0.009	-0.009	0.000	0.000	0.000	0.000
311	L	382	VAL	0	-0.026	-0.017	35.287	0.007	0.007	0.000	0.000	0.000	0.000
312	L	383	ALA	0	0.013	0.017	36.383	-0.005	-0.005	0.000	0.000	0.000	0.000
313	L	384	GLY	0	0.018	0.025	35.490	0.000	0.000	0.000	0.000	0.000	0.000
314	L	385	LEU	0	-0.017	-0.017	34.088	0.006	0.006	0.000	0.000	0.000	0.000
315	L	386	GLN	0	0.012	0.013	33.925	-0.019	-0.019	0.000	0.000	0.000	0.000
316	L	387	SER	0	0.014	0.009	33.211	-0.003	-0.003	0.000	0.000	0.000	0.000
317	L	388	THR	0	-0.049	-0.055	31.991	0.007	0.007	0.000	0.000	0.000	0.000
318	L	389	SER	0	0.010	-0.018	34.798	0.008	0.008	0.000	0.000	0.000	0.000
319	L	390	GLN	0	0.038	0.028	37.948	-0.002	-0.002	0.000	0.000	0.000	0.000
320	L	391	LEU	0	0.039	0.012	37.727	0.003	0.003	0.000	0.000	0.000	0.000
321	L	392	ASP	-1	-0.823	-0.898	37.534	0.024	0.024	0.000	0.000	0.000	0.000
322	L	393	ASP	-1	-0.859	-0.893	40.330	-0.010	-0.010	0.000	0.000	0.000	0.000
323	L	394	VAL	0	-0.016	0.002	43.106	0.002	0.002	0.000	0.000	0.000	0.000
324	L	395	TYR	0	0.020	-0.008	42.271	0.005	0.005	0.000	0.000	0.000	0.000
325	L	396	GLY	0	0.083	0.058	43.201	0.005	0.005	0.000	0.000	0.000	0.000
326	L	397	VAL	0	0.009	-0.017	37.911	0.006	0.006	0.000	0.000	0.000	0.000
327	L	398	LYS	1	0.894	0.942	37.503	-0.071	-0.071	0.000	0.000	0.000	0.000
328	L	399	GLU	-1	-0.771	-0.879	40.050	0.049	0.049	0.000	0.000	0.000	0.000
329	L	400	ALA	0	0.025	0.027	38.675	0.004	0.004	0.000	0.000	0.000	0.000
330	L	401	GLN	0	-0.027	-0.006	34.286	-0.004	-0.004	0.000	0.000	0.000	0.000
331	L	402	THR	0	-0.015	-0.014	36.032	0.012	0.012	0.000	0.000	0.000	0.000
332	L	403	LEU	0	0.020	0.019	38.011	0.007	0.007	0.000	0.000	0.000	0.000
333	L	404	ARG	1	0.865	0.901	33.234	-0.027	-0.027	0.000	0.000	0.000	0.000
334	L	405	ALA	0	-0.050	-0.013	33.260	0.006	0.006	0.000	0.000	0.000	0.000
335	L	406	SER	0	-0.061	-0.033	34.334	0.015	0.015	0.000	0.000	0.000	0.000
336	L	407	PHE	0	-0.031	-0.017	33.486	0.001	0.001	0.000	0.000	0.000	0.000
337	L	408	ARG	1	0.907	0.945	29.458	-0.183	-0.183	0.000	0.000	0.000	0.000
338	L	409	SER	0	-0.022	-0.005	28.589	0.023	0.023	0.000	0.000	0.000	0.000
339	L	410	LEU	0	0.045	0.033	25.775	-0.014	-0.014	0.000	0.000	0.000	0.000
340	L	411	VAL	0	-0.008	-0.015	26.356	0.004	0.004	0.000	0.000	0.000	0.000
341	L	412	VAL	0	-0.014	-0.005	24.122	-0.005	-0.005	0.000	0.000	0.000	0.000
342	L	413	LEU	0	0.016	-0.023	25.030	-0.020	-0.020	0.000	0.000	0.000	0.000
343	L	414	GLY	0	0.037	0.030	26.016	-0.021	-0.021	0.000	0.000	0.000	0.000
344	L	415	GLY	0	0.019	-0.002	26.706	0.015	0.015	0.000	0.000	0.000	0.000
345	L	416	SER	0	0.066	0.029	28.756	-0.028	-0.028	0.000	0.000	0.000	0.000
346	L	417	ARG	1	0.949	0.954	26.073	0.314	0.314	0.000	0.000	0.000	0.000
347	L	418	THR	0	-0.027	-0.014	29.415	-0.002	-0.002	0.000	0.000	0.000	0.000
348	L	419	ASP	-1	-0.800	-0.868	31.206	-0.070	-0.070	0.000	0.000	0.000	0.000
349	L	420	PRO	0	0.014	0.004	28.326	0.003	0.003	0.000	0.000	0.000	0.000
350	L	421	LYS	1	0.981	0.988	28.125	0.065	0.065	0.000	0.000	0.000	0.000
351	L	422	THR	0	0.062	0.021	29.525	0.018	0.018	0.000	0.000	0.000	0.000
352	L	423	ASN	0	-0.087	-0.053	25.262	0.000	0.000	0.000	0.000	0.000	0.000
353	L	424	GLU	-1	-0.803	-0.877	23.969	-0.020	-0.020	0.000	0.000	0.000	0.000
354	L	425	ASP	-1	-0.808	-0.872	25.103	0.026	0.026	0.000	0.000	0.000	0.000
355	L	426	MET	0	-0.019	0.003	25.320	0.028	0.028	0.000	0.000	0.000	0.000
356	L	427	SER	0	-0.036	-0.038	20.118	0.028	0.028	0.000	0.000	0.000	0.000
357	L	428	LEU	0	-0.021	-0.022	21.352	0.042	0.042	0.000	0.000	0.000	0.000
358	L	429	SER	0	-0.054	-0.041	23.257	0.046	0.046	0.000	0.000	0.000	0.000
359	L	430	LEU	0	-0.059	-0.027	19.815	0.029	0.029	0.000	0.000	0.000	0.000
360	L	431	GLY	0	0.029	0.041	20.035	0.058	0.058	0.000	0.000	0.000	0.000
361	L	432	GLU	-1	-0.800	-0.886	16.861	0.249	0.249	0.000	0.000	0.000	0.000
362	L	433	HIS	1	0.788	0.890	10.182	-0.687	-0.687	0.000	0.000	0.000	0.000
363	L	434	GLU	-1	-0.833	-0.886	12.653	1.013	1.013	0.000	0.000	0.000	0.000
364	L	435	VAL	0	-0.054	-0.036	6.456	0.193	0.193	0.000	0.000	0.000	0.000
365	L	436	GLU	-1	-0.776	-0.865	6.812	3.062	3.062	0.000	0.000	0.000	0.000
366	L	437	ARG	1	0.825	0.883	2.788	1.499	3.959	0.577	-1.128	-1.909	0.011
367	L	438	ASP	-1	-0.818	-0.889	2.257	-4.000	-0.857	3.270	-2.872	-3.541	0.032
368	L	439	ARG	1	0.834	0.902	2.545	-10.237	-7.792	0.519	-1.523	-1.442	-0.022
369	L	440	TYR	0	-0.076	-0.064	2.299	-2.006	-0.621	1.930	-1.053	-2.261	0.002
370	L	441	SER	0	0.025	0.010	6.638	0.017	0.017	0.000	0.000	0.000	0.000
371	L	442	LYS	1	1.012	1.023	10.405	1.863	1.863	0.000	0.000	0.000	0.000
372	L	452	ARG	1	0.979	1.000	6.790	-2.720	-2.720	0.000	0.000	0.000	0.000
373	L	453	ALA	0	0.012	-0.001	7.390	0.283	0.283	0.000	0.000	0.000	0.000
374	L	454	LEU	0	-0.015	-0.002	5.442	-0.038	-0.038	0.000	0.000	0.000	0.000
375	L	455	GLU	-1	-0.815	-0.887	6.775	-0.575	-0.575	0.000	0.000	0.000	0.000
376	L	456	ARG	1	0.871	0.918	7.908	-1.296	-1.296	0.000	0.000	0.000	0.000
377	L	457	VAL	0	0.005	0.002	8.561	-0.403	-0.403	0.000	0.000	0.000	0.000
378	L	458	ARG	1	0.892	0.938	11.087	-0.178	-0.178	0.000	0.000	0.000	0.000
379	L	459	GLU	-1	-0.751	-0.836	9.757	0.304	0.304	0.000	0.000	0.000	0.000
380	L	460	ARG	1	0.805	0.850	14.381	0.039	0.039	0.000	0.000	0.000	0.000
381	L	461	VAL	0	-0.095	-0.040	13.641	-0.062	-0.062	0.000	0.000	0.000	0.000
382	L	462	VAL	0	0.033	0.017	14.526	-0.112	-0.112	0.000	0.000	0.000	0.000
383	L	463	MET	0	0.006	0.021	15.931	0.030	0.030	0.000	0.000	0.000	0.000
384	L	464	PRO	0	0.094	0.033	18.539	-0.015	-0.015	0.000	0.000	0.000	0.000
385	L	465	ALA	0	0.011	-0.003	20.240	-0.003	-0.003	0.000	0.000	0.000	0.000
386	L	466	GLU	-1	-0.845	-0.921	15.872	-0.467	-0.467	0.000	0.000	0.000	0.000
387	L	467	ILE	0	-0.040	-0.014	19.887	0.001	0.001	0.000	0.000	0.000	0.000
388	L	468	ALA	0	0.009	0.010	22.959	0.008	0.008	0.000	0.000	0.000	0.000
389	L	469	ASN	0	-0.067	-0.024	21.917	0.016	0.016	0.000	0.000	0.000	0.000
390	L	470	LEU	0	-0.039	0.000	21.868	-0.041	-0.041	0.000	0.000	0.000	0.000
391	L	471	PRO	0	-0.027	0.005	22.811	0.015	0.015	0.000	0.000	0.000	0.000
392	L	472	ASP	-1	-0.819	-0.927	25.796	-0.195	-0.195	0.000	0.000	0.000	0.000
393	L	473	LEU	0	-0.041	-0.028	27.734	-0.010	-0.010	0.000	0.000	0.000	0.000
394	L	474	THR	0	-0.021	0.006	21.999	-0.021	-0.021	0.000	0.000	0.000	0.000
395	L	475	ALA	0	0.001	0.003	24.109	0.011	0.011	0.000	0.000	0.000	0.000
396	L	476	TYR	0	0.016	0.013	17.393	-0.029	-0.029	0.000	0.000	0.000	0.000
397	L	477	VAL	0	-0.002	-0.003	22.230	0.017	0.017	0.000	0.000	0.000	0.000
398	L	478	GLY	0	0.021	0.002	22.485	0.021	0.021	0.000	0.000	0.000	0.000
399	L	479	PHE	0	0.007	-0.005	23.869	-0.001	-0.001	0.000	0.000	0.000	0.000
400	L	480	ALA	0	0.050	0.037	25.463	0.026	0.026	0.000	0.000	0.000	0.000
401	L	481	GLY	0	-0.030	-0.024	26.583	0.009	0.009	0.000	0.000	0.000	0.000
402	L	482	ASN	0	-0.007	-0.008	20.948	0.024	0.024	0.000	0.000	0.000	0.000
403	L	483	ARG	1	0.843	0.902	21.423	-0.220	-0.220	0.000	0.000	0.000	0.000
404	L	484	PRO	0	-0.045	-0.017	16.898	0.015	0.015	0.000	0.000	0.000	0.000
405	L	485	ILE	0	0.057	0.017	17.377	-0.044	-0.044	0.000	0.000	0.000	0.000
406	L	486	ALA	0	-0.009	-0.015	17.715	0.009	0.009	0.000	0.000	0.000	0.000
407	L	487	LYS	1	0.934	0.989	17.675	0.453	0.453	0.000	0.000	0.000	0.000
408	L	488	VAL	0	-0.090	-0.058	19.657	-0.025	-0.025	0.000	0.000	0.000	0.000
409	L	489	PRO	0	0.022	0.023	22.370	0.006	0.006	0.000	0.000	0.000	0.000
410	L	490	LEU	0	-0.030	-0.018	25.073	0.027	0.027	0.000	0.000	0.000	0.000
411	L	491	GLU	-1	-0.909	-0.953	28.789	-0.116	-0.116	0.000	0.000	0.000	0.000
412	L	492	ILE	0	0.008	-0.007	31.238	0.015	0.015	0.000	0.000	0.000	0.000
413	L	493	LYS	1	0.907	0.982	34.524	0.057	0.057	0.000	0.000	0.000	0.000
414	L	494	GLN	0	-0.016	-0.008	36.928	0.007	0.007	0.000	0.000	0.000	0.000
415	L	495	PHE	0	0.004	-0.016	38.329	0.008	0.008	0.000	0.000	0.000	0.000
416	L	496	ALA	0	0.047	0.027	43.264	-0.004	-0.004	0.000	0.000	0.000	0.000
417	L	497	ASN	0	0.031	0.014	46.983	0.001	0.001	0.000	0.000	0.000	0.000
418	L	498	ARG	1	0.871	0.924	48.283	0.024	0.024	0.000	0.000	0.000	0.000
419	L	499	GLN	0	-0.001	0.001	51.356	0.006	0.006	0.000	0.000	0.000	0.000
420	L	500	PRO	0	-0.002	0.025	52.361	-0.004	-0.004	0.000	0.000	0.000	0.000
421	L	501	ALA	0	0.030	0.002	50.773	0.003	0.003	0.000	0.000	0.000	0.000
422	L	502	PHE	0	0.000	-0.003	52.361	0.002	0.002	0.000	0.000	0.000	0.000
423	L	503	VAL	0	-0.024	-0.019	55.334	-0.002	-0.002	0.000	0.000	0.000	0.000
424	L	504	GLU	-1	-0.862	-0.898	58.966	-0.021	-0.021	0.000	0.000	0.000	0.000
425	L	505	GLY	0	0.009	0.000	60.497	-0.002	-0.002	0.000	0.000	0.000	0.000
426	L	506	THR	0	-0.064	-0.031	61.555	-0.003	-0.003	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(L:72:ASN)