FMO DATABASE

FMODB ID: 43QZN

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	OptH
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	-7452633.962557
FMO2-HF: Nuclear repulsion	7287346.67894
FMO2-HF: Total energy	-165287.283617
FMO2-MP2: Total energy	-165774.93298

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.
-34.204	-30.891	26.775	-11.148	-18.94	0.023

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 : -0.010 / q_NPA : -0.021

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	0.017	0.009	3.199	-0.642	1.810	-0.001	-1.118	-1.333	0.000
4	L	75	GLY	0	0.045	0.025	4.965	-0.198	-0.097	-0.001	-0.002	-0.097	0.000
5	L	76	GLN	0	0.040	0.019	4.667	0.721	0.713	-0.001	-0.008	0.018	0.000
6	L	77	GLY	0	0.008	0.019	7.739	0.043	0.043	0.000	0.000	0.000	0.000
7	L	78	GLU	-1	-1.021	-1.031	10.539	0.651	0.651	0.000	0.000	0.000	0.000
8	L	79	PHE	0	-0.082	-0.033	7.709	0.112	0.112	0.000	0.000	0.000	0.000
9	L	80	GLY	0	0.056	0.043	10.008	-0.210	-0.210	0.000	0.000	0.000	0.000
10	L	81	GLY	0	0.026	0.015	10.022	-0.179	-0.179	0.000	0.000	0.000	0.000
11	L	82	ALA	0	-0.005	-0.002	5.953	-0.339	-0.339	0.000	0.000	0.000	0.000
12	L	83	PRO	0	0.049	0.008	2.221	0.720	1.155	0.979	-0.391	-1.022	-0.001
13	L	84	PHE	0	0.002	-0.025	2.283	-0.421	0.888	4.531	-2.460	-3.381	0.012
14	L	85	LYS	1	0.955	0.988	2.503	-11.479	-12.713	4.390	0.254	-3.410	-0.006
15	L	86	ARG	1	0.896	0.937	3.165	-7.236	-7.515	0.059	0.340	-0.121	0.001
16	L	87	PHE	0	-0.025	0.005	6.736	0.193	0.193	0.000	0.000	0.000	0.000
17	L	88	LEU	0	-0.057	-0.021	9.465	-0.266	-0.266	0.000	0.000	0.000	0.000
18	L	89	ARG	1	0.907	0.952	12.461	-1.483	-1.483	0.000	0.000	0.000	0.000
19	L	90	GLY	0	0.031	0.024	14.409	0.122	0.122	0.000	0.000	0.000	0.000
20	L	91	THR	0	0.036	0.008	16.851	-0.002	-0.002	0.000	0.000	0.000	0.000
21	L	92	ARG	1	0.915	0.966	12.268	-1.252	-1.252	0.000	0.000	0.000	0.000
22	L	93	ILE	0	0.031	0.051	12.416	-0.116	-0.116	0.000	0.000	0.000	0.000
23	L	94	VAL	0	-0.072	-0.028	13.232	0.089	0.089	0.000	0.000	0.000	0.000
24	L	95	SER	0	0.090	0.032	15.057	-0.058	-0.058	0.000	0.000	0.000	0.000
25	L	96	GLY	0	0.100	0.016	16.455	0.042	0.042	0.000	0.000	0.000	0.000
26	L	97	GLY	0	-0.001	-0.003	19.649	0.021	0.021	0.000	0.000	0.000	0.000
27	L	98	LYS	1	0.961	0.965	13.648	-0.571	-0.571	0.000	0.000	0.000	0.000
28	L	99	LEU	0	0.079	0.037	19.024	0.039	0.039	0.000	0.000	0.000	0.000
29	L	100	LYS	1	0.964	1.004	20.902	-0.040	-0.040	0.000	0.000	0.000	0.000
30	L	101	ARG	1	0.899	0.955	18.283	-0.153	-0.153	0.000	0.000	0.000	0.000
31	L	102	MET	0	-0.072	-0.026	18.917	0.021	0.021	0.000	0.000	0.000	0.000
32	L	103	THR	0	-0.018	-0.024	22.922	-0.001	-0.001	0.000	0.000	0.000	0.000
33	L	104	ARG	1	0.935	0.986	25.922	-0.130	-0.130	0.000	0.000	0.000	0.000
34	L	105	GLU	-1	-0.845	-0.924	28.198	0.227	0.227	0.000	0.000	0.000	0.000
35	L	106	LYS	1	0.884	0.937	31.122	-0.209	-0.209	0.000	0.000	0.000	0.000
36	L	107	ALA	0	-0.011	-0.008	34.282	-0.013	-0.013	0.000	0.000	0.000	0.000
37	L	108	LYS	1	0.982	1.006	35.317	-0.079	-0.079	0.000	0.000	0.000	0.000
38	L	109	GLN	0	-0.030	-0.025	30.260	-0.002	-0.002	0.000	0.000	0.000	0.000
39	L	110	VAL	0	0.057	0.058	34.421	-0.010	-0.010	0.000	0.000	0.000	0.000
40	L	111	THR	0	-0.104	-0.105	30.936	0.014	0.014	0.000	0.000	0.000	0.000
41	L	112	VAL	0	0.056	0.018	28.738	-0.007	-0.007	0.000	0.000	0.000	0.000
42	L	113	ALA	0	0.053	0.009	26.932	0.009	0.009	0.000	0.000	0.000	0.000
43	L	114	GLY	0	0.002	0.001	27.111	-0.007	-0.007	0.000	0.000	0.000	0.000
44	L	115	VAL	0	-0.108	-0.074	24.380	0.003	0.003	0.000	0.000	0.000	0.000
45	L	116	PRO	0	-0.042	0.006	26.803	-0.003	-0.003	0.000	0.000	0.000	0.000
46	L	117	MET	0	0.051	0.023	28.305	0.020	0.020	0.000	0.000	0.000	0.000
47	L	118	PRO	0	-0.045	-0.015	27.358	-0.008	-0.008	0.000	0.000	0.000	0.000
48	L	119	ARG	1	0.964	0.992	30.395	-0.158	-0.158	0.000	0.000	0.000	0.000
49	L	120	ASP	-1	-0.901	-0.957	30.816	0.273	0.273	0.000	0.000	0.000	0.000
50	L	121	ALA	0	-0.020	-0.031	30.233	0.002	0.002	0.000	0.000	0.000	0.000
51	L	122	GLU	-1	-0.739	-0.852	32.341	0.143	0.143	0.000	0.000	0.000	0.000
52	L	123	PRO	0	-0.056	-0.021	35.385	-0.006	-0.006	0.000	0.000	0.000	0.000
53	L	124	ARG	1	0.849	0.923	32.355	-0.257	-0.257	0.000	0.000	0.000	0.000
54	L	125	HIS	0	0.094	0.089	34.398	0.006	0.006	0.000	0.000	0.000	0.000
55	L	126	LEU	0	-0.037	-0.013	30.371	0.019	0.019	0.000	0.000	0.000	0.000
56	L	127	LEU	0	0.015	0.022	31.692	-0.013	-0.013	0.000	0.000	0.000	0.000
57	L	128	VAL	0	0.007	-0.011	30.836	0.011	0.011	0.000	0.000	0.000	0.000
58	L	129	ASN	0	0.026	0.003	29.631	-0.008	-0.008	0.000	0.000	0.000	0.000
59	L	130	GLY	0	-0.016	-0.014	29.634	0.001	0.001	0.000	0.000	0.000	0.000
60	L	131	ALA	0	0.043	0.027	31.053	0.001	0.001	0.000	0.000	0.000	0.000
61	L	132	THR	0	0.056	0.016	33.161	0.004	0.004	0.000	0.000	0.000	0.000
62	L	133	GLY	0	-0.005	0.002	35.055	-0.008	-0.008	0.000	0.000	0.000	0.000
63	L	134	THR	0	0.031	0.031	29.995	-0.003	-0.003	0.000	0.000	0.000	0.000
64	L	135	GLY	0	0.009	-0.010	30.475	-0.003	-0.003	0.000	0.000	0.000	0.000
65	L	136	LYS	1	0.869	0.934	32.743	-0.062	-0.062	0.000	0.000	0.000	0.000
66	L	137	SER	0	0.055	0.027	34.159	0.005	0.005	0.000	0.000	0.000	0.000
67	L	138	VAL	0	-0.028	-0.008	32.989	0.003	0.003	0.000	0.000	0.000	0.000
68	L	139	LEU	0	0.028	0.023	29.860	0.004	0.004	0.000	0.000	0.000	0.000
69	L	140	LEU	0	0.057	0.012	33.501	0.009	0.009	0.000	0.000	0.000	0.000
70	L	141	ARG	1	0.965	1.002	36.710	-0.007	-0.007	0.000	0.000	0.000	0.000
71	L	142	GLU	-1	-0.811	-0.850	31.866	0.056	0.056	0.000	0.000	0.000	0.000
72	L	143	LEU	0	-0.032	-0.017	33.806	0.005	0.005	0.000	0.000	0.000	0.000
73	L	144	ALA	0	0.055	0.023	36.201	0.005	0.005	0.000	0.000	0.000	0.000
74	L	145	TYR	0	-0.004	-0.009	38.279	-0.002	-0.002	0.000	0.000	0.000	0.000
75	L	146	THR	0	-0.027	-0.020	35.219	0.006	0.006	0.000	0.000	0.000	0.000
76	L	147	GLY	0	0.046	0.023	38.524	0.005	0.005	0.000	0.000	0.000	0.000
77	L	148	LEU	0	0.041	0.020	40.254	0.001	0.001	0.000	0.000	0.000	0.000
78	L	149	LEU	0	-0.040	-0.002	39.574	-0.001	-0.001	0.000	0.000	0.000	0.000
79	L	150	ARG	1	0.568	0.755	36.899	-0.121	-0.121	0.000	0.000	0.000	0.000
80	L	151	GLY	0	-0.014	-0.018	42.363	0.004	0.004	0.000	0.000	0.000	0.000
81	L	152	ASP	-1	-0.865	-0.927	41.159	0.106	0.106	0.000	0.000	0.000	0.000
82	L	153	ARG	1	0.844	0.921	44.654	-0.075	-0.075	0.000	0.000	0.000	0.000
83	L	154	MET	0	-0.057	-0.044	43.247	0.008	0.008	0.000	0.000	0.000	0.000
84	L	155	VAL	0	0.047	0.038	45.849	-0.005	-0.005	0.000	0.000	0.000	0.000
85	L	156	ILE	0	-0.043	-0.034	43.459	0.006	0.006	0.000	0.000	0.000	0.000
86	L	157	VAL	0	-0.018	0.014	44.662	-0.004	-0.004	0.000	0.000	0.000	0.000
87	L	158	ASP	-1	-0.796	-0.906	44.769	0.033	0.033	0.000	0.000	0.000	0.000
88	L	159	PRO	0	0.052	0.037	44.327	-0.003	-0.003	0.000	0.000	0.000	0.000
89	L	160	ASN	0	-0.039	-0.017	46.585	-0.003	-0.003	0.000	0.000	0.000	0.000
90	L	161	GLY	0	0.022	0.009	48.911	-0.003	-0.003	0.000	0.000	0.000	0.000
91	L	162	ASP	-1	-0.888	-0.943	44.299	0.006	0.006	0.000	0.000	0.000	0.000
92	L	163	MET	0	-0.086	-0.072	40.591	-0.003	-0.003	0.000	0.000	0.000	0.000
93	L	164	LEU	0	0.014	0.014	45.406	0.001	0.001	0.000	0.000	0.000	0.000
94	L	165	SER	0	-0.046	-0.009	47.734	-0.002	-0.002	0.000	0.000	0.000	0.000
95	L	166	LYS	1	0.827	0.900	43.813	0.000	0.000	0.000	0.000	0.000	0.000
96	L	167	PHE	0	-0.097	-0.073	41.185	0.000	0.000	0.000	0.000	0.000	0.000
97	L	168	GLY	0	0.021	0.026	47.182	0.004	0.004	0.000	0.000	0.000	0.000
98	L	169	ARG	1	0.727	0.859	49.880	-0.049	-0.049	0.000	0.000	0.000	0.000
99	L	170	ASP	-1	-0.809	-0.913	53.016	0.024	0.024	0.000	0.000	0.000	0.000
100	L	171	LYS	1	0.887	0.946	52.908	-0.050	-0.050	0.000	0.000	0.000	0.000
101	L	172	ASP	-1	-0.794	-0.883	51.346	0.049	0.049	0.000	0.000	0.000	0.000
102	L	173	ILE	0	-0.021	-0.005	53.970	-0.003	-0.003	0.000	0.000	0.000	0.000
103	L	174	ILE	0	0.036	0.009	53.582	0.002	0.002	0.000	0.000	0.000	0.000
104	L	175	LEU	0	-0.007	-0.004	53.924	0.000	0.000	0.000	0.000	0.000	0.000
105	L	176	ASN	0	0.051	0.003	54.385	0.001	0.001	0.000	0.000	0.000	0.000
106	L	177	PRO	0	-0.011	0.002	56.561	-0.002	-0.002	0.000	0.000	0.000	0.000
107	L	178	TYR	0	-0.040	-0.043	58.273	-0.003	-0.003	0.000	0.000	0.000	0.000
108	L	179	ASP	-1	-0.710	-0.830	56.530	0.018	0.018	0.000	0.000	0.000	0.000
109	L	180	GLN	0	0.031	-0.017	59.285	0.002	0.002	0.000	0.000	0.000	0.000
110	L	181	ARG	1	0.667	0.801	54.910	-0.019	-0.019	0.000	0.000	0.000	0.000
111	L	182	THR	0	-0.073	-0.021	58.377	0.003	0.003	0.000	0.000	0.000	0.000
112	L	183	LYS	1	0.878	0.955	58.831	-0.040	-0.040	0.000	0.000	0.000	0.000
113	L	184	GLY	0	0.076	0.030	60.972	0.000	0.000	0.000	0.000	0.000	0.000
114	L	185	TRP	0	-0.096	-0.086	58.404	0.002	0.002	0.000	0.000	0.000	0.000
115	L	186	SER	0	0.117	0.058	62.370	-0.001	-0.001	0.000	0.000	0.000	0.000
116	L	187	PHE	0	0.023	0.001	60.485	0.002	0.002	0.000	0.000	0.000	0.000
117	L	188	PHE	0	0.020	-0.003	61.691	0.003	0.003	0.000	0.000	0.000	0.000
118	L	189	ASN	0	-0.037	-0.019	62.287	0.001	0.001	0.000	0.000	0.000	0.000
119	L	190	GLU	-1	-0.761	-0.871	58.586	0.063	0.063	0.000	0.000	0.000	0.000
120	L	191	ILE	0	-0.045	-0.002	61.088	0.004	0.004	0.000	0.000	0.000	0.000
121	L	192	ARG	1	0.839	0.925	59.850	-0.068	-0.068	0.000	0.000	0.000	0.000
122	L	193	ASN	0	-0.018	-0.027	61.432	-0.003	-0.003	0.000	0.000	0.000	0.000
123	L	194	ASP	-1	-0.837	-0.925	64.860	0.061	0.061	0.000	0.000	0.000	0.000
124	L	195	TYR	0	-0.028	-0.023	58.631	0.000	0.000	0.000	0.000	0.000	0.000
125	L	196	ASP	-1	-0.744	-0.897	59.981	0.075	0.075	0.000	0.000	0.000	0.000
126	L	197	TRP	0	0.084	0.046	60.998	0.000	0.000	0.000	0.000	0.000	0.000
127	L	198	GLN	0	0.044	0.036	58.127	-0.004	-0.004	0.000	0.000	0.000	0.000
128	L	199	ARG	1	0.816	0.914	54.215	-0.084	-0.084	0.000	0.000	0.000	0.000
129	L	200	TYR	0	0.004	-0.025	56.088	0.003	0.003	0.000	0.000	0.000	0.000
130	L	201	ALA	0	0.034	0.033	58.443	-0.002	-0.002	0.000	0.000	0.000	0.000
131	L	202	LEU	0	-0.082	-0.055	54.379	-0.001	-0.001	0.000	0.000	0.000	0.000
132	L	203	SER	0	-0.071	-0.038	53.799	0.001	0.001	0.000	0.000	0.000	0.000
133	L	204	VAL	0	-0.013	0.004	54.991	-0.001	-0.001	0.000	0.000	0.000	0.000
134	L	205	VAL	0	-0.018	-0.001	57.261	-0.003	-0.003	0.000	0.000	0.000	0.000
135	L	206	PRO	0	0.025	0.022	51.710	0.004	0.004	0.000	0.000	0.000	0.000
136	L	207	ARG	1	0.873	0.933	49.928	-0.091	-0.091	0.000	0.000	0.000	0.000
137	L	208	GLY	0	0.055	0.020	51.619	-0.002	-0.002	0.000	0.000	0.000	0.000
138	L	209	LYS	1	0.908	0.953	47.537	-0.061	-0.061	0.000	0.000	0.000	0.000
139	L	210	THR	0	-0.025	-0.023	49.355	0.004	0.004	0.000	0.000	0.000	0.000
140	L	211	ASP	-1	-0.860	-0.941	51.547	0.090	0.090	0.000	0.000	0.000	0.000
141	L	212	GLU	-1	-0.920	-0.961	53.560	0.054	0.054	0.000	0.000	0.000	0.000
142	L	213	ALA	0	-0.007	0.003	54.405	-0.002	-0.002	0.000	0.000	0.000	0.000
143	L	214	GLU	-1	-0.727	-0.843	53.628	0.076	0.076	0.000	0.000	0.000	0.000
144	L	215	GLU	-1	-0.932	-0.943	55.731	0.062	0.062	0.000	0.000	0.000	0.000
145	L	216	TRP	0	0.016	-0.010	58.864	-0.002	-0.002	0.000	0.000	0.000	0.000
146	L	217	ALA	0	0.026	0.009	57.084	-0.002	-0.002	0.000	0.000	0.000	0.000
147	L	218	SER	0	-0.063	-0.033	58.175	0.000	0.000	0.000	0.000	0.000	0.000
148	L	219	TYR	0	-0.001	0.004	60.260	0.000	0.000	0.000	0.000	0.000	0.000
149	L	220	GLY	0	0.047	0.013	62.260	-0.002	-0.002	0.000	0.000	0.000	0.000
150	L	221	ARG	1	0.747	0.845	55.349	-0.073	-0.073	0.000	0.000	0.000	0.000
151	L	222	LEU	0	-0.058	-0.007	62.281	0.000	0.000	0.000	0.000	0.000	0.000
152	L	223	LEU	0	0.029	0.017	65.280	-0.001	-0.001	0.000	0.000	0.000	0.000
153	L	224	LEU	0	0.005	0.013	61.763	-0.001	-0.001	0.000	0.000	0.000	0.000
154	L	225	ARG	1	0.898	0.917	62.725	-0.064	-0.064	0.000	0.000	0.000	0.000
155	L	226	GLU	-1	-0.836	-0.914	65.918	0.053	0.053	0.000	0.000	0.000	0.000
156	L	227	THR	0	-0.009	-0.009	69.166	-0.002	-0.002	0.000	0.000	0.000	0.000
157	L	228	ALA	0	-0.049	-0.021	67.088	-0.001	-0.001	0.000	0.000	0.000	0.000
158	L	229	LYS	1	0.883	0.944	67.142	-0.059	-0.059	0.000	0.000	0.000	0.000
159	L	230	LYS	1	0.904	0.962	70.304	-0.039	-0.039	0.000	0.000	0.000	0.000
160	L	231	LEU	0	-0.004	0.013	71.198	-0.001	-0.001	0.000	0.000	0.000	0.000
161	L	232	ALA	0	-0.022	-0.014	70.385	-0.001	-0.001	0.000	0.000	0.000	0.000
162	L	233	LEU	0	-0.026	-0.004	72.522	-0.001	-0.001	0.000	0.000	0.000	0.000
163	L	234	ILE	0	-0.099	-0.040	75.489	-0.001	-0.001	0.000	0.000	0.000	0.000
164	L	235	GLY	0	0.016	0.003	76.148	-0.001	-0.001	0.000	0.000	0.000	0.000
165	L	236	THR	0	-0.006	0.001	75.334	-0.001	-0.001	0.000	0.000	0.000	0.000
166	L	237	PRO	0	0.013	0.028	69.964	0.000	0.000	0.000	0.000	0.000	0.000
167	L	238	SER	0	0.006	-0.011	70.062	0.000	0.000	0.000	0.000	0.000	0.000
168	L	239	MET	0	0.065	0.020	63.750	0.001	0.001	0.000	0.000	0.000	0.000
169	L	240	ARG	1	0.993	1.003	68.280	-0.027	-0.027	0.000	0.000	0.000	0.000
170	L	241	GLU	-1	-0.884	-0.939	70.805	0.030	0.030	0.000	0.000	0.000	0.000
171	L	242	LEU	0	0.006	-0.008	65.915	0.000	0.000	0.000	0.000	0.000	0.000
172	L	243	PHE	0	-0.003	-0.003	66.024	0.000	0.000	0.000	0.000	0.000	0.000
173	L	244	HIS	0	0.054	0.026	69.177	-0.002	-0.002	0.000	0.000	0.000	0.000
174	L	245	TRP	0	-0.001	0.001	72.666	0.000	0.000	0.000	0.000	0.000	0.000
175	L	246	THR	0	-0.041	-0.048	68.121	0.000	0.000	0.000	0.000	0.000	0.000
176	L	247	THR	0	-0.033	-0.024	67.875	0.001	0.001	0.000	0.000	0.000	0.000
177	L	248	ILE	0	-0.066	-0.024	70.209	-0.001	-0.001	0.000	0.000	0.000	0.000
178	L	249	ALA	0	-0.017	0.014	73.587	-0.001	-0.001	0.000	0.000	0.000	0.000
179	L	250	THR	0	-0.018	-0.060	75.476	0.001	0.001	0.000	0.000	0.000	0.000
180	L	251	PHE	0	-0.008	-0.031	72.337	0.001	0.001	0.000	0.000	0.000	0.000
181	L	252	ASP	-1	-0.882	-0.947	76.789	0.031	0.031	0.000	0.000	0.000	0.000
182	L	253	ASP	-1	-0.823	-0.856	78.769	0.029	0.029	0.000	0.000	0.000	0.000
183	L	254	LEU	0	-0.051	-0.022	71.645	0.001	0.001	0.000	0.000	0.000	0.000
184	L	255	ARG	1	0.903	0.947	74.371	-0.037	-0.037	0.000	0.000	0.000	0.000
185	L	256	GLY	0	0.075	0.054	77.409	0.001	0.001	0.000	0.000	0.000	0.000
186	L	257	PHE	0	-0.018	-0.009	74.123	0.001	0.001	0.000	0.000	0.000	0.000
187	L	258	LEU	0	-0.042	-0.026	72.348	0.001	0.001	0.000	0.000	0.000	0.000
188	L	259	GLU	-1	-0.886	-0.917	75.947	0.037	0.037	0.000	0.000	0.000	0.000
189	L	260	GLY	0	-0.094	-0.042	78.489	-0.001	-0.001	0.000	0.000	0.000	0.000
190	L	261	THR	0	-0.129	-0.097	72.998	0.002	0.002	0.000	0.000	0.000	0.000
191	L	262	LEU	0	0.002	-0.024	69.381	0.000	0.000	0.000	0.000	0.000	0.000
192	L	263	ALA	0	-0.065	-0.043	70.119	0.001	0.001	0.000	0.000	0.000	0.000
193	L	264	GLU	-1	-0.852	-0.885	71.797	0.041	0.041	0.000	0.000	0.000	0.000
194	L	265	SER	0	0.004	-0.019	75.088	-0.001	-0.001	0.000	0.000	0.000	0.000
195	L	266	LEU	0	-0.035	-0.005	68.281	0.000	0.000	0.000	0.000	0.000	0.000
196	L	267	PHE	0	-0.022	-0.012	66.992	0.001	0.001	0.000	0.000	0.000	0.000
197	L	268	ALA	0	0.013	-0.009	72.383	-0.002	-0.002	0.000	0.000	0.000	0.000
198	L	269	GLY	0	0.056	0.031	75.565	0.001	0.001	0.000	0.000	0.000	0.000
199	L	270	SER	0	-0.012	-0.010	73.521	0.000	0.000	0.000	0.000	0.000	0.000
200	L	271	ASN	0	0.037	0.002	73.835	-0.001	-0.001	0.000	0.000	0.000	0.000
201	L	272	GLU	-1	-0.867	-0.922	67.087	0.050	0.050	0.000	0.000	0.000	0.000
202	L	273	ALA	0	0.024	0.024	69.719	0.001	0.001	0.000	0.000	0.000	0.000
203	L	274	SER	0	0.022	-0.001	71.209	0.000	0.000	0.000	0.000	0.000	0.000
204	L	275	LYS	1	0.981	0.996	65.432	-0.047	-0.047	0.000	0.000	0.000	0.000
205	L	276	ALA	0	-0.002	-0.001	66.615	0.000	0.000	0.000	0.000	0.000	0.000
206	L	277	LEU	0	-0.021	0.000	66.939	0.001	0.001	0.000	0.000	0.000	0.000
207	L	278	THR	0	-0.019	-0.023	68.489	-0.001	-0.001	0.000	0.000	0.000	0.000
208	L	279	SER	0	-0.025	-0.013	63.640	-0.001	-0.001	0.000	0.000	0.000	0.000
209	L	280	ALA	0	-0.016	-0.002	64.113	0.001	0.001	0.000	0.000	0.000	0.000
210	L	281	ARG	1	0.884	0.952	65.116	-0.034	-0.034	0.000	0.000	0.000	0.000
211	L	282	PHE	0	0.007	0.011	63.784	-0.001	-0.001	0.000	0.000	0.000	0.000
212	L	283	VAL	0	0.005	0.009	59.557	0.000	0.000	0.000	0.000	0.000	0.000
213	L	284	LEU	0	-0.038	-0.030	61.217	0.001	0.001	0.000	0.000	0.000	0.000
214	L	285	SER	0	-0.038	-0.002	63.545	-0.002	-0.002	0.000	0.000	0.000	0.000
215	L	286	ASP	-1	-0.935	-0.971	59.188	0.038	0.038	0.000	0.000	0.000	0.000
216	L	287	LYS	1	0.810	0.896	55.010	-0.053	-0.053	0.000	0.000	0.000	0.000
217	L	288	LEU	0	-0.020	-0.013	59.745	0.000	0.000	0.000	0.000	0.000	0.000
218	L	289	PRO	0	0.037	0.038	61.798	-0.001	-0.001	0.000	0.000	0.000	0.000
219	L	290	GLU	-1	-0.751	-0.887	58.401	0.028	0.028	0.000	0.000	0.000	0.000
220	L	291	HIS	0	-0.088	-0.051	57.950	0.003	0.003	0.000	0.000	0.000	0.000
221	L	292	VAL	0	-0.070	-0.028	62.164	0.000	0.000	0.000	0.000	0.000	0.000
222	L	293	THR	0	-0.055	-0.023	62.460	0.000	0.000	0.000	0.000	0.000	0.000
223	L	294	MET	0	-0.033	0.006	58.746	-0.001	-0.001	0.000	0.000	0.000	0.000
224	L	295	PRO	0	0.021	0.026	62.270	0.000	0.000	0.000	0.000	0.000	0.000
225	L	296	ASP	-1	-0.854	-0.930	64.286	0.034	0.034	0.000	0.000	0.000	0.000
226	L	297	GLY	0	-0.064	-0.043	65.399	-0.002	-0.002	0.000	0.000	0.000	0.000
227	L	298	ASP	-1	-0.897	-0.934	65.756	0.043	0.043	0.000	0.000	0.000	0.000
228	L	299	PHE	0	-0.078	-0.022	56.110	0.003	0.003	0.000	0.000	0.000	0.000
229	L	300	SER	0	0.067	0.039	60.127	0.001	0.001	0.000	0.000	0.000	0.000
230	L	301	ILE	0	0.006	-0.013	53.412	0.001	0.001	0.000	0.000	0.000	0.000
231	L	302	ARG	1	0.814	0.905	55.514	-0.069	-0.069	0.000	0.000	0.000	0.000
232	L	303	SER	0	0.086	0.031	56.442	0.003	0.003	0.000	0.000	0.000	0.000
233	L	304	TRP	0	-0.020	0.016	49.891	0.003	0.003	0.000	0.000	0.000	0.000
234	L	305	LEU	0	-0.097	-0.047	50.615	0.002	0.002	0.000	0.000	0.000	0.000
235	L	306	GLU	-1	-0.946	-0.972	53.158	0.077	0.077	0.000	0.000	0.000	0.000
236	L	307	ASP	-1	-0.850	-0.912	55.790	0.057	0.057	0.000	0.000	0.000	0.000
237	L	308	PRO	0	-0.074	-0.049	53.428	0.001	0.001	0.000	0.000	0.000	0.000
238	L	309	ASN	0	-0.108	-0.063	53.230	0.000	0.000	0.000	0.000	0.000	0.000
239	L	310	GLY	0	0.088	0.062	55.113	-0.003	-0.003	0.000	0.000	0.000	0.000
240	L	311	GLY	0	-0.071	-0.028	52.405	-0.003	-0.003	0.000	0.000	0.000	0.000
241	L	312	ASN	0	-0.036	-0.046	48.030	0.009	0.009	0.000	0.000	0.000	0.000
242	L	313	LEU	0	0.025	0.016	49.847	-0.003	-0.003	0.000	0.000	0.000	0.000
243	L	314	PHE	0	-0.047	-0.011	47.386	0.003	0.003	0.000	0.000	0.000	0.000
244	L	315	ILE	0	0.022	0.020	49.222	-0.002	-0.002	0.000	0.000	0.000	0.000
245	L	316	THR	0	0.014	0.008	49.452	0.001	0.001	0.000	0.000	0.000	0.000
246	L	317	TRP	0	0.022	-0.006	46.568	0.003	0.003	0.000	0.000	0.000	0.000
247	L	318	ARG	1	0.987	1.016	50.894	-0.008	-0.008	0.000	0.000	0.000	0.000
248	L	319	GLU	-1	-0.854	-0.951	45.625	0.016	0.016	0.000	0.000	0.000	0.000
249	L	320	ASP	-1	-0.962	-0.966	50.319	0.011	0.011	0.000	0.000	0.000	0.000
250	L	321	MET	0	-0.020	-0.013	53.212	0.000	0.000	0.000	0.000	0.000	0.000
251	L	322	GLY	0	-0.015	0.001	50.619	0.003	0.003	0.000	0.000	0.000	0.000
252	L	323	PRO	0	-0.024	-0.036	51.264	0.004	0.004	0.000	0.000	0.000	0.000
253	L	324	ALA	0	0.031	0.026	52.961	0.003	0.003	0.000	0.000	0.000	0.000
254	L	325	LEU	0	0.066	0.029	53.684	0.002	0.002	0.000	0.000	0.000	0.000
255	L	326	ARG	1	0.883	0.980	47.607	-0.054	-0.054	0.000	0.000	0.000	0.000
256	L	327	PRO	0	0.027	0.028	52.051	0.005	0.005	0.000	0.000	0.000	0.000
257	L	328	LEU	0	0.050	0.022	54.516	0.003	0.003	0.000	0.000	0.000	0.000
258	L	329	ILE	0	0.015	0.002	49.303	0.004	0.004	0.000	0.000	0.000	0.000
259	L	330	SER	0	-0.042	-0.051	49.837	0.006	0.006	0.000	0.000	0.000	0.000
260	L	331	ALA	0	0.052	0.042	50.871	0.005	0.005	0.000	0.000	0.000	0.000
261	L	332	TRP	0	0.002	-0.012	52.393	0.004	0.004	0.000	0.000	0.000	0.000
262	L	333	VAL	0	0.009	-0.005	46.242	0.004	0.004	0.000	0.000	0.000	0.000
263	L	334	ASP	-1	-0.737	-0.833	48.880	0.095	0.095	0.000	0.000	0.000	0.000
264	L	335	VAL	0	0.044	0.024	50.601	0.004	0.004	0.000	0.000	0.000	0.000
265	L	336	VAL	0	-0.036	-0.014	48.247	0.003	0.003	0.000	0.000	0.000	0.000
266	L	337	CYS	0	-0.089	-0.050	46.902	0.006	0.006	0.000	0.000	0.000	0.000
267	L	338	THR	0	0.089	0.043	48.761	0.005	0.005	0.000	0.000	0.000	0.000
268	L	339	SER	0	-0.033	-0.014	51.650	0.002	0.002	0.000	0.000	0.000	0.000
269	L	340	ILE	0	-0.023	-0.008	46.994	0.001	0.001	0.000	0.000	0.000	0.000
270	L	341	LEU	0	-0.055	-0.035	47.697	0.005	0.005	0.000	0.000	0.000	0.000
271	L	342	SER	0	-0.067	-0.025	50.748	0.000	0.000	0.000	0.000	0.000	0.000
272	L	343	LEU	0	-0.037	0.007	50.212	-0.002	-0.002	0.000	0.000	0.000	0.000
273	L	344	PRO	0	0.026	0.031	52.338	0.005	0.005	0.000	0.000	0.000	0.000
274	L	345	GLU	-1	-0.905	-0.978	48.649	0.133	0.133	0.000	0.000	0.000	0.000
275	L	346	GLU	-1	-0.868	-0.932	49.263	0.095	0.095	0.000	0.000	0.000	0.000
276	L	347	PRO	0	-0.029	-0.020	45.531	0.002	0.002	0.000	0.000	0.000	0.000
277	L	348	LYS	1	0.960	0.985	44.819	-0.084	-0.084	0.000	0.000	0.000	0.000
278	L	349	ARG	1	0.860	0.944	46.029	-0.102	-0.102	0.000	0.000	0.000	0.000
279	L	350	ARG	1	0.830	0.905	40.672	-0.100	-0.100	0.000	0.000	0.000	0.000
280	L	351	LEU	0	-0.016	0.013	44.168	-0.007	-0.007	0.000	0.000	0.000	0.000
281	L	352	TRP	0	0.001	-0.012	36.001	0.011	0.011	0.000	0.000	0.000	0.000
282	L	353	LEU	0	0.035	0.016	42.008	-0.007	-0.007	0.000	0.000	0.000	0.000
283	L	354	PHE	0	0.006	-0.023	38.125	0.008	0.008	0.000	0.000	0.000	0.000
284	L	355	ILE	0	0.007	0.008	40.941	-0.006	-0.006	0.000	0.000	0.000	0.000
285	L	356	ASP	-1	-0.847	-0.950	40.264	0.054	0.054	0.000	0.000	0.000	0.000
286	L	357	GLU	-1	-0.855	-0.914	38.421	0.072	0.072	0.000	0.000	0.000	0.000
287	L	358	LEU	0	-0.024	-0.035	38.604	-0.001	-0.001	0.000	0.000	0.000	0.000
288	L	359	ALA	0	-0.040	-0.029	40.300	0.000	0.000	0.000	0.000	0.000	0.000
289	L	360	SER	0	0.017	0.007	42.093	-0.004	-0.004	0.000	0.000	0.000	0.000
290	L	361	LEU	0	-0.007	0.009	44.819	-0.005	-0.005	0.000	0.000	0.000	0.000
291	L	362	GLU	-1	-0.888	-0.958	46.610	0.060	0.060	0.000	0.000	0.000	0.000
292	L	363	LYS	1	0.864	0.954	46.597	-0.092	-0.092	0.000	0.000	0.000	0.000
293	L	364	LEU	0	-0.035	-0.022	45.638	-0.001	-0.001	0.000	0.000	0.000	0.000
294	L	365	ALA	0	-0.002	-0.004	47.595	0.006	0.006	0.000	0.000	0.000	0.000
295	L	366	SER	0	-0.004	-0.031	48.938	0.005	0.005	0.000	0.000	0.000	0.000
296	L	367	LEU	0	-0.019	-0.004	42.264	0.006	0.006	0.000	0.000	0.000	0.000
297	L	368	ALA	0	0.054	0.015	42.957	0.007	0.007	0.000	0.000	0.000	0.000
298	L	369	ASP	-1	-0.866	-0.937	43.284	0.136	0.136	0.000	0.000	0.000	0.000
299	L	370	ALA	0	0.007	0.007	44.803	0.007	0.007	0.000	0.000	0.000	0.000
300	L	371	LEU	0	-0.052	-0.031	39.352	0.004	0.004	0.000	0.000	0.000	0.000
301	L	372	THR	0	-0.028	-0.014	39.868	0.015	0.015	0.000	0.000	0.000	0.000
302	L	373	LYS	1	0.856	0.923	41.693	-0.131	-0.131	0.000	0.000	0.000	0.000
303	L	374	GLY	0	0.085	0.060	43.353	-0.006	-0.006	0.000	0.000	0.000	0.000
304	L	375	ARG	1	0.910	0.958	38.650	-0.197	-0.197	0.000	0.000	0.000	0.000
305	L	376	LYS	1	0.919	0.947	42.388	-0.156	-0.156	0.000	0.000	0.000	0.000
306	L	377	ALA	0	0.053	0.053	45.609	-0.003	-0.003	0.000	0.000	0.000	0.000
307	L	378	GLY	0	-0.020	-0.008	43.071	-0.005	-0.005	0.000	0.000	0.000	0.000
308	L	379	LEU	0	-0.013	-0.012	42.784	-0.004	-0.004	0.000	0.000	0.000	0.000
309	L	380	ARG	1	0.787	0.888	38.687	-0.129	-0.129	0.000	0.000	0.000	0.000
310	L	381	VAL	0	0.030	0.012	39.087	-0.010	-0.010	0.000	0.000	0.000	0.000
311	L	382	VAL	0	-0.033	-0.020	35.439	0.013	0.013	0.000	0.000	0.000	0.000
312	L	383	ALA	0	0.012	0.014	36.459	-0.010	-0.010	0.000	0.000	0.000	0.000
313	L	384	GLY	0	-0.002	0.021	35.556	0.009	0.009	0.000	0.000	0.000	0.000
314	L	385	LEU	0	-0.007	-0.013	34.365	0.002	0.002	0.000	0.000	0.000	0.000
315	L	386	GLN	0	0.020	0.021	33.995	-0.009	-0.009	0.000	0.000	0.000	0.000
316	L	387	SER	0	0.013	0.013	33.286	0.004	0.004	0.000	0.000	0.000	0.000
317	L	388	THR	0	-0.060	-0.053	32.163	-0.001	-0.001	0.000	0.000	0.000	0.000
318	L	389	SER	0	0.036	-0.013	34.898	0.002	0.002	0.000	0.000	0.000	0.000
319	L	390	GLN	0	0.053	0.031	38.036	-0.002	-0.002	0.000	0.000	0.000	0.000
320	L	391	LEU	0	0.023	0.005	37.493	-0.001	-0.001	0.000	0.000	0.000	0.000
321	L	392	ASP	-1	-0.847	-0.936	37.377	0.134	0.134	0.000	0.000	0.000	0.000
322	L	393	ASP	-1	-0.968	-0.971	40.429	0.067	0.067	0.000	0.000	0.000	0.000
323	L	394	VAL	0	-0.038	-0.006	43.212	-0.002	-0.002	0.000	0.000	0.000	0.000
324	L	395	TYR	0	0.009	-0.020	42.342	0.001	0.001	0.000	0.000	0.000	0.000
325	L	396	GLY	0	0.071	0.052	43.238	0.001	0.001	0.000	0.000	0.000	0.000
326	L	397	VAL	0	0.012	-0.011	37.817	0.007	0.007	0.000	0.000	0.000	0.000
327	L	398	LYS	1	0.942	0.968	37.725	-0.164	-0.164	0.000	0.000	0.000	0.000
328	L	399	GLU	-1	-0.820	-0.919	39.784	0.125	0.125	0.000	0.000	0.000	0.000
329	L	400	ALA	0	0.027	0.028	38.688	0.005	0.005	0.000	0.000	0.000	0.000
330	L	401	GLN	0	-0.064	-0.026	34.220	0.000	0.000	0.000	0.000	0.000	0.000
331	L	402	THR	0	-0.015	-0.011	35.902	0.016	0.016	0.000	0.000	0.000	0.000
332	L	403	LEU	0	0.017	0.013	37.941	0.008	0.008	0.000	0.000	0.000	0.000
333	L	404	ARG	1	0.922	0.953	32.934	-0.153	-0.153	0.000	0.000	0.000	0.000
334	L	405	ALA	0	-0.054	-0.013	33.215	0.012	0.012	0.000	0.000	0.000	0.000
335	L	406	SER	0	-0.067	-0.030	34.287	0.012	0.012	0.000	0.000	0.000	0.000
336	L	407	PHE	0	-0.040	-0.019	33.536	-0.004	-0.004	0.000	0.000	0.000	0.000
337	L	408	ARG	1	0.908	0.946	29.475	-0.290	-0.290	0.000	0.000	0.000	0.000
338	L	409	SER	0	-0.015	-0.001	28.627	0.035	0.035	0.000	0.000	0.000	0.000
339	L	410	LEU	0	0.056	0.036	25.551	-0.022	-0.022	0.000	0.000	0.000	0.000
340	L	411	VAL	0	-0.007	-0.011	26.428	0.014	0.014	0.000	0.000	0.000	0.000
341	L	412	VAL	0	-0.015	-0.010	24.123	-0.013	-0.013	0.000	0.000	0.000	0.000
342	L	413	LEU	0	0.011	-0.029	25.074	-0.005	-0.005	0.000	0.000	0.000	0.000
343	L	414	GLY	0	0.040	0.037	26.057	-0.019	-0.019	0.000	0.000	0.000	0.000
344	L	415	GLY	0	0.028	0.004	26.741	-0.003	-0.003	0.000	0.000	0.000	0.000
345	L	416	SER	0	0.070	0.064	28.783	-0.020	-0.020	0.000	0.000	0.000	0.000
346	L	417	ARG	1	0.965	0.972	26.190	0.116	0.116	0.000	0.000	0.000	0.000
347	L	418	THR	0	-0.079	-0.068	29.449	0.004	0.004	0.000	0.000	0.000	0.000
348	L	419	ASP	-1	-0.766	-0.875	31.259	0.077	0.077	0.000	0.000	0.000	0.000
349	L	420	PRO	0	-0.025	-0.022	28.388	0.013	0.013	0.000	0.000	0.000	0.000
350	L	421	LYS	1	0.991	0.991	28.214	-0.071	-0.071	0.000	0.000	0.000	0.000
351	L	422	THR	0	0.064	0.038	29.629	0.024	0.024	0.000	0.000	0.000	0.000
352	L	423	ASN	0	-0.065	-0.036	25.354	0.020	0.020	0.000	0.000	0.000	0.000
353	L	424	GLU	-1	-0.800	-0.894	24.167	0.284	0.284	0.000	0.000	0.000	0.000
354	L	425	ASP	-1	-0.815	-0.888	25.123	0.218	0.218	0.000	0.000	0.000	0.000
355	L	426	MET	0	-0.036	-0.011	25.434	0.034	0.034	0.000	0.000	0.000	0.000
356	L	427	SER	0	-0.034	-0.033	20.184	0.044	0.044	0.000	0.000	0.000	0.000
357	L	428	LEU	0	-0.014	-0.026	21.428	0.068	0.068	0.000	0.000	0.000	0.000
358	L	429	SER	0	-0.067	-0.035	23.070	0.043	0.043	0.000	0.000	0.000	0.000
359	L	430	LEU	0	-0.063	-0.025	19.858	0.026	0.026	0.000	0.000	0.000	0.000
360	L	431	GLY	0	0.018	0.032	19.987	0.072	0.072	0.000	0.000	0.000	0.000
361	L	432	GLU	-1	-0.846	-0.932	16.486	0.725	0.725	0.000	0.000	0.000	0.000
362	L	433	HIS	1	0.792	0.904	10.257	-1.775	-1.775	0.000	0.000	0.000	0.000
363	L	434	GLU	-1	-0.855	-0.932	12.419	1.449	1.449	0.000	0.000	0.000	0.000
364	L	435	VAL	0	-0.030	-0.034	6.276	0.182	0.182	0.000	0.000	0.000	0.000
365	L	436	GLU	-1	-0.871	-0.931	6.830	3.119	3.119	0.000	0.000	0.000	0.000
366	L	437	ARG	1	0.849	0.917	2.400	-1.830	0.157	2.137	-1.396	-2.728	0.020
367	L	438	ASP	-1	-0.876	-0.939	2.418	-7.827	-4.916	1.588	-1.890	-2.610	0.023
368	L	439	ARG	1	0.896	0.954	2.603	-9.365	-6.951	0.399	-1.439	-1.374	-0.021
369	L	440	TYR	0	-0.027	-0.032	1.687	1.524	-5.251	12.695	-3.038	-2.882	-0.005
370	L	441	SER	0	0.026	0.013	6.493	0.365	0.365	0.000	0.000	0.000	0.000
371	L	442	LYS	1	1.004	1.017	10.174	2.157	2.157	0.000	0.000	0.000	0.000
372	L	452	ARG	1	0.935	0.968	7.155	-1.438	-1.438	0.000	0.000	0.000	0.000
373	L	453	ALA	0	0.029	0.017	7.223	0.461	0.461	0.000	0.000	0.000	0.000
374	L	454	LEU	0	-0.028	-0.007	5.848	-0.072	-0.072	0.000	0.000	0.000	0.000
375	L	455	GLU	-1	-0.910	-0.948	7.123	0.424	0.424	0.000	0.000	0.000	0.000
376	L	456	ARG	1	0.917	0.948	7.950	-0.854	-0.854	0.000	0.000	0.000	0.000
377	L	457	VAL	0	0.029	0.014	8.261	-0.402	-0.402	0.000	0.000	0.000	0.000
378	L	458	ARG	1	0.901	0.954	10.875	-0.487	-0.487	0.000	0.000	0.000	0.000
379	L	459	GLU	-1	-0.818	-0.905	9.626	1.573	1.573	0.000	0.000	0.000	0.000
380	L	460	ARG	1	0.837	0.903	13.963	-0.334	-0.334	0.000	0.000	0.000	0.000
381	L	461	VAL	0	-0.070	-0.026	13.915	0.025	0.025	0.000	0.000	0.000	0.000
382	L	462	VAL	0	0.037	0.015	14.616	-0.070	-0.070	0.000	0.000	0.000	0.000
383	L	463	MET	0	-0.014	-0.010	16.257	-0.001	-0.001	0.000	0.000	0.000	0.000
384	L	464	PRO	0	0.068	0.024	18.622	-0.033	-0.033	0.000	0.000	0.000	0.000
385	L	465	ALA	0	0.010	-0.005	20.280	-0.023	-0.023	0.000	0.000	0.000	0.000
386	L	466	GLU	-1	-0.862	-0.917	15.519	0.088	0.088	0.000	0.000	0.000	0.000
387	L	467	ILE	0	-0.027	-0.004	19.920	-0.017	-0.017	0.000	0.000	0.000	0.000
388	L	468	ALA	0	-0.007	0.002	23.003	-0.012	-0.012	0.000	0.000	0.000	0.000
389	L	469	ASN	0	-0.036	-0.014	21.565	0.000	0.000	0.000	0.000	0.000	0.000
390	L	470	LEU	0	-0.039	-0.010	21.741	-0.029	-0.029	0.000	0.000	0.000	0.000
391	L	471	PRO	0	-0.059	0.000	22.787	0.001	0.001	0.000	0.000	0.000	0.000
392	L	472	ASP	-1	-0.789	-0.920	25.770	-0.040	-0.040	0.000	0.000	0.000	0.000
393	L	473	LEU	0	-0.038	-0.027	27.704	-0.010	-0.010	0.000	0.000	0.000	0.000
394	L	474	THR	0	-0.017	0.004	21.974	-0.017	-0.017	0.000	0.000	0.000	0.000
395	L	475	ALA	0	-0.003	-0.001	24.127	0.010	0.010	0.000	0.000	0.000	0.000
396	L	476	TYR	0	0.012	0.009	17.484	-0.012	-0.012	0.000	0.000	0.000	0.000
397	L	477	VAL	0	-0.006	-0.010	22.285	-0.001	-0.001	0.000	0.000	0.000	0.000
398	L	478	GLY	0	0.018	0.003	22.552	0.040	0.040	0.000	0.000	0.000	0.000
399	L	479	PHE	0	0.009	-0.003	23.956	-0.015	-0.015	0.000	0.000	0.000	0.000
400	L	480	ALA	0	0.042	0.028	25.441	0.033	0.033	0.000	0.000	0.000	0.000
401	L	481	GLY	0	-0.052	-0.036	26.570	0.004	0.004	0.000	0.000	0.000	0.000
402	L	482	ASN	0	0.005	-0.001	21.004	0.052	0.052	0.000	0.000	0.000	0.000
403	L	483	ARG	1	0.875	0.945	21.427	-0.351	-0.351	0.000	0.000	0.000	0.000
404	L	484	PRO	0	-0.045	-0.022	16.948	0.025	0.025	0.000	0.000	0.000	0.000
405	L	485	ILE	0	0.069	0.027	17.240	-0.068	-0.068	0.000	0.000	0.000	0.000
406	L	486	ALA	0	-0.020	-0.021	17.781	0.038	0.038	0.000	0.000	0.000	0.000
407	L	487	LYS	1	0.973	1.017	17.638	0.106	0.106	0.000	0.000	0.000	0.000
408	L	488	VAL	0	-0.080	-0.039	19.673	-0.030	-0.030	0.000	0.000	0.000	0.000
409	L	489	PRO	0	-0.012	0.011	22.384	0.007	0.007	0.000	0.000	0.000	0.000
410	L	490	LEU	0	-0.010	-0.003	25.048	0.019	0.019	0.000	0.000	0.000	0.000
411	L	491	GLU	-1	-0.904	-0.951	28.768	-0.028	-0.028	0.000	0.000	0.000	0.000
412	L	492	ILE	0	0.013	-0.005	31.200	0.013	0.013	0.000	0.000	0.000	0.000
413	L	493	LYS	1	0.913	0.981	34.486	-0.011	-0.011	0.000	0.000	0.000	0.000
414	L	494	GLN	0	0.016	0.005	36.891	0.009	0.009	0.000	0.000	0.000	0.000
415	L	495	PHE	0	-0.031	-0.021	38.413	0.005	0.005	0.000	0.000	0.000	0.000
416	L	496	ALA	0	0.053	0.027	43.236	-0.003	-0.003	0.000	0.000	0.000	0.000
417	L	497	ASN	0	0.043	0.008	46.951	0.004	0.004	0.000	0.000	0.000	0.000
418	L	498	ARG	1	0.930	0.970	48.125	-0.025	-0.025	0.000	0.000	0.000	0.000
419	L	499	GLN	0	-0.004	0.002	51.341	0.003	0.003	0.000	0.000	0.000	0.000
420	L	500	PRO	0	-0.015	0.024	52.354	-0.002	-0.002	0.000	0.000	0.000	0.000
421	L	501	ALA	0	0.054	0.014	50.775	0.003	0.003	0.000	0.000	0.000	0.000
422	L	502	PHE	0	-0.005	-0.002	52.365	0.003	0.003	0.000	0.000	0.000	0.000
423	L	503	VAL	0	-0.033	-0.020	55.343	-0.003	-0.003	0.000	0.000	0.000	0.000
424	L	504	GLU	-1	-0.893	-0.932	58.975	0.015	0.015	0.000	0.000	0.000	0.000
425	L	505	GLY	0	0.011	0.020	60.509	-0.001	-0.001	0.000	0.000	0.000	0.000
426	L	506	THR	0	-0.051	-0.024	61.546	-0.002	-0.002	0.000	0.000	0.000	0.000

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