FMO DATABASE

FMODB ID: 39NLL

Calculation Name: 1L2L-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1L2L

Chain ID: A

ChEMBL ID:

UniProt ID: O58328

Base Structure: X-ray

Registration Date: 2023-06-21

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	442
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-8493728.860075
FMO2-HF: Nuclear repulsion	8320109.544999
FMO2-HF: Total energy	-173619.315075
FMO2-MP2: Total energy	-174137.759302

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:7:TRP)

Summations of interaction energy for fragment #1(A:7:TRP)

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.
-67.448	-51.488	34.591	-16.05	-34.504	-0.062

Interaction energy analysis for fragmet #1(A:7:TRP)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.005 / q_NPA : -0.039

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	9	SER	0	0.008	0.010	3.326	-3.287	-1.229	-0.008	-0.897	-1.154	0.002
4	A	10	LEU	0	-0.033	-0.024	2.684	-3.305	-0.753	2.036	-1.029	-3.559	0.008
5	A	11	TYR	0	0.010	-0.021	2.970	-1.481	0.090	0.094	-0.447	-1.219	-0.002
6	A	12	GLU	-1	-0.933	-0.959	5.365	1.197	1.316	-0.001	-0.003	-0.116	0.000
7	A	13	LYS	1	0.906	0.940	7.297	-1.409	-1.409	0.000	0.000	0.000	0.000
8	A	14	ALA	0	-0.018	0.006	6.413	-0.147	-0.147	0.000	0.000	0.000	0.000
9	A	15	LEU	0	0.011	0.007	8.517	-0.160	-0.160	0.000	0.000	0.000	0.000
10	A	16	ASP	-1	-0.800	-0.887	11.003	0.704	0.704	0.000	0.000	0.000	0.000
11	A	17	LYS	1	0.767	0.883	9.265	-0.980	-0.980	0.000	0.000	0.000	0.000
12	A	18	VAL	0	0.000	-0.008	11.279	-0.097	-0.097	0.000	0.000	0.000	0.000
13	A	19	GLU	-1	-0.859	-0.909	13.938	0.497	0.497	0.000	0.000	0.000	0.000
14	A	20	ALA	0	-0.042	-0.021	16.419	-0.059	-0.059	0.000	0.000	0.000	0.000
15	A	21	SER	0	-0.087	-0.051	15.990	-0.058	-0.058	0.000	0.000	0.000	0.000
16	A	22	ILE	0	0.054	0.014	15.971	-0.043	-0.043	0.000	0.000	0.000	0.000
17	A	23	ARG	1	0.961	0.983	18.153	-0.323	-0.323	0.000	0.000	0.000	0.000
18	A	24	LYS	1	0.807	0.903	18.840	-0.332	-0.332	0.000	0.000	0.000	0.000
19	A	25	VAL	0	-0.040	-0.006	19.783	-0.023	-0.023	0.000	0.000	0.000	0.000
20	A	26	ARG	1	0.883	0.911	22.541	-0.158	-0.158	0.000	0.000	0.000	0.000
21	A	27	GLY	0	0.034	0.020	25.349	-0.009	-0.009	0.000	0.000	0.000	0.000
22	A	28	VAL	0	-0.036	-0.013	22.462	-0.004	-0.004	0.000	0.000	0.000	0.000
23	A	29	LEU	0	-0.009	-0.003	25.655	-0.003	-0.003	0.000	0.000	0.000	0.000
24	A	30	LEU	0	-0.010	-0.002	24.665	0.003	0.003	0.000	0.000	0.000	0.000
25	A	31	ALA	0	-0.026	-0.034	28.310	-0.007	-0.007	0.000	0.000	0.000	0.000
26	A	32	TYR	0	0.038	-0.028	30.596	-0.001	-0.001	0.000	0.000	0.000	0.000
27	A	33	ASN	0	0.082	0.040	29.704	0.003	0.003	0.000	0.000	0.000	0.000
28	A	34	THR	0	-0.028	-0.005	31.548	0.013	0.013	0.000	0.000	0.000	0.000
29	A	35	ASN	0	-0.081	-0.047	33.816	-0.008	-0.008	0.000	0.000	0.000	0.000
30	A	36	ILE	0	0.021	0.025	35.093	0.009	0.009	0.000	0.000	0.000	0.000
31	A	37	ASP	-1	-0.832	-0.909	32.959	0.094	0.094	0.000	0.000	0.000	0.000
32	A	38	ALA	0	-0.018	-0.013	36.404	0.005	0.005	0.000	0.000	0.000	0.000
33	A	39	ILE	0	0.025	0.010	33.824	-0.007	-0.007	0.000	0.000	0.000	0.000
34	A	40	LYS	1	0.828	0.919	38.329	-0.069	-0.069	0.000	0.000	0.000	0.000
35	A	41	TYR	0	-0.030	-0.018	35.006	-0.005	-0.005	0.000	0.000	0.000	0.000
36	A	42	LEU	0	-0.021	-0.008	40.457	-0.003	-0.003	0.000	0.000	0.000	0.000
37	A	43	LYS	1	0.968	0.972	43.117	-0.063	-0.063	0.000	0.000	0.000	0.000
38	A	44	ARG	1	0.856	0.922	45.911	-0.036	-0.036	0.000	0.000	0.000	0.000
39	A	45	GLU	-1	-0.824	-0.902	48.348	0.038	0.038	0.000	0.000	0.000	0.000
40	A	46	ASP	-1	-0.845	-0.902	48.870	0.047	0.047	0.000	0.000	0.000	0.000
41	A	47	LEU	0	0.044	0.015	46.146	-0.002	-0.002	0.000	0.000	0.000	0.000
42	A	48	GLU	-1	-0.732	-0.865	49.871	0.028	0.028	0.000	0.000	0.000	0.000
43	A	49	LYS	1	0.831	0.916	52.792	-0.044	-0.044	0.000	0.000	0.000	0.000
44	A	50	ARG	1	0.774	0.853	50.656	-0.047	-0.047	0.000	0.000	0.000	0.000
45	A	51	ILE	0	0.023	0.010	50.123	-0.001	-0.001	0.000	0.000	0.000	0.000
46	A	52	GLU	-1	-0.872	-0.950	54.396	0.019	0.019	0.000	0.000	0.000	0.000
47	A	53	LYS	1	0.832	0.925	57.334	-0.032	-0.032	0.000	0.000	0.000	0.000
48	A	54	VAL	0	-0.015	-0.005	54.903	-0.001	-0.001	0.000	0.000	0.000	0.000
49	A	55	GLY	0	0.046	0.035	58.124	-0.002	-0.002	0.000	0.000	0.000	0.000
50	A	56	LYS	1	0.933	0.976	55.676	-0.017	-0.017	0.000	0.000	0.000	0.000
51	A	57	GLU	-1	-0.900	-0.967	56.210	0.013	0.013	0.000	0.000	0.000	0.000
52	A	58	GLU	-1	-0.772	-0.856	56.954	0.009	0.009	0.000	0.000	0.000	0.000
53	A	59	VAL	0	-0.017	-0.008	51.503	-0.001	-0.001	0.000	0.000	0.000	0.000
54	A	60	LEU	0	-0.007	-0.008	52.250	0.000	0.000	0.000	0.000	0.000	0.000
55	A	61	ARG	1	0.908	0.967	52.476	-0.008	-0.008	0.000	0.000	0.000	0.000
56	A	62	TYR	0	-0.028	-0.043	50.220	-0.002	-0.002	0.000	0.000	0.000	0.000
57	A	63	SER	0	-0.073	-0.025	48.076	0.000	0.000	0.000	0.000	0.000	0.000
58	A	64	GLU	-1	-1.011	-1.027	47.900	0.001	0.001	0.000	0.000	0.000	0.000
59	A	65	GLU	-1	-0.939	-0.983	47.863	-0.008	-0.008	0.000	0.000	0.000	0.000
60	A	66	LEU	0	0.016	0.024	42.408	0.003	0.003	0.000	0.000	0.000	0.000
61	A	67	PRO	0	0.007	0.005	46.898	-0.003	-0.003	0.000	0.000	0.000	0.000
62	A	68	LYS	1	0.827	0.909	46.357	0.002	0.002	0.000	0.000	0.000	0.000
63	A	69	GLU	-1	-0.872	-0.937	45.556	0.018	0.018	0.000	0.000	0.000	0.000
64	A	70	ILE	0	-0.084	-0.042	45.220	-0.001	-0.001	0.000	0.000	0.000	0.000
65	A	71	GLU	-1	-0.839	-0.936	48.738	0.022	0.022	0.000	0.000	0.000	0.000
66	A	72	THR	0	0.015	-0.011	52.186	0.001	0.001	0.000	0.000	0.000	0.000
67	A	73	ILE	0	0.043	0.016	52.128	0.001	0.001	0.000	0.000	0.000	0.000
68	A	74	PRO	0	0.027	0.005	52.119	0.001	0.001	0.000	0.000	0.000	0.000
69	A	75	GLN	0	0.067	0.049	50.385	0.001	0.001	0.000	0.000	0.000	0.000
70	A	76	LEU	0	0.019	0.040	45.937	0.000	0.000	0.000	0.000	0.000	0.000
71	A	77	LEU	0	-0.003	-0.016	47.491	0.001	0.001	0.000	0.000	0.000	0.000
72	A	78	GLY	0	0.030	0.011	48.372	0.000	0.000	0.000	0.000	0.000	0.000
73	A	79	SER	0	0.020	-0.021	44.959	-0.003	-0.003	0.000	0.000	0.000	0.000
74	A	80	ILE	0	-0.046	-0.009	43.292	0.001	0.001	0.000	0.000	0.000	0.000
75	A	81	LEU	0	-0.011	-0.018	43.833	0.000	0.000	0.000	0.000	0.000	0.000
76	A	82	TRP	0	-0.005	0.009	40.367	-0.002	-0.002	0.000	0.000	0.000	0.000
77	A	83	SER	0	-0.023	-0.026	39.629	-0.002	-0.002	0.000	0.000	0.000	0.000
78	A	84	ILE	0	-0.033	-0.011	40.511	-0.001	-0.001	0.000	0.000	0.000	0.000
79	A	85	LYS	1	0.851	0.941	41.882	-0.008	-0.008	0.000	0.000	0.000	0.000
80	A	86	ARG	1	0.934	0.974	40.762	0.000	0.000	0.000	0.000	0.000	0.000
81	A	87	GLY	0	-0.009	0.008	38.123	-0.002	-0.002	0.000	0.000	0.000	0.000
82	A	88	LYS	1	0.865	0.942	32.654	-0.010	-0.010	0.000	0.000	0.000	0.000
83	A	89	ALA	0	0.020	0.019	34.284	0.001	0.001	0.000	0.000	0.000	0.000
84	A	90	ALA	0	-0.016	-0.010	36.326	-0.008	-0.008	0.000	0.000	0.000	0.000
85	A	91	GLU	-1	-0.848	-0.920	35.867	0.059	0.059	0.000	0.000	0.000	0.000
86	A	92	LEU	0	-0.028	-0.001	39.168	-0.005	-0.005	0.000	0.000	0.000	0.000
87	A	93	LEU	0	0.022	0.022	40.826	0.005	0.005	0.000	0.000	0.000	0.000
88	A	94	VAL	0	-0.021	-0.012	43.718	-0.003	-0.003	0.000	0.000	0.000	0.000
89	A	95	VAL	0	0.012	0.008	46.611	0.003	0.003	0.000	0.000	0.000	0.000
90	A	96	SER	0	0.060	0.048	49.094	0.000	0.000	0.000	0.000	0.000	0.000
91	A	97	ARG	1	0.939	0.951	51.179	-0.028	-0.028	0.000	0.000	0.000	0.000
92	A	98	GLU	-1	-0.853	-0.920	52.644	0.028	0.028	0.000	0.000	0.000	0.000
93	A	99	VAL	0	0.020	0.008	49.465	0.002	0.002	0.000	0.000	0.000	0.000
94	A	100	ARG	1	0.811	0.894	46.193	-0.038	-0.038	0.000	0.000	0.000	0.000
95	A	101	GLU	-1	-0.952	-0.973	49.426	0.041	0.041	0.000	0.000	0.000	0.000
96	A	102	TYR	0	-0.019	0.000	50.386	0.002	0.002	0.000	0.000	0.000	0.000
97	A	103	MET	0	-0.051	-0.020	44.542	0.001	0.001	0.000	0.000	0.000	0.000
98	A	104	ARG	1	0.922	0.965	47.417	-0.055	-0.055	0.000	0.000	0.000	0.000
99	A	105	LYN	0	0.003	0.035	48.669	0.002	0.002	0.000	0.000	0.000	0.000
100	A	106	TRP	0	-0.106	-0.082	47.125	0.001	0.001	0.000	0.000	0.000	0.000
101	A	107	GLY	0	0.012	0.018	46.638	0.002	0.002	0.000	0.000	0.000	0.000
102	A	108	TRP	0	-0.053	-0.051	41.260	-0.003	-0.003	0.000	0.000	0.000	0.000
103	A	109	ASP	-1	-0.850	-0.923	40.130	0.078	0.078	0.000	0.000	0.000	0.000
104	A	110	GLU	-1	-0.868	-0.918	33.485	0.138	0.138	0.000	0.000	0.000	0.000
105	A	111	LEU	0	-0.014	0.003	37.532	-0.005	-0.005	0.000	0.000	0.000	0.000
106	A	112	ARG	1	0.957	0.972	29.817	-0.134	-0.134	0.000	0.000	0.000	0.000
107	A	113	MET	0	-0.025	0.020	30.783	-0.013	-0.013	0.000	0.000	0.000	0.000
108	A	114	GLY	0	0.050	0.038	31.207	0.006	0.006	0.000	0.000	0.000	0.000
109	A	115	GLY	0	0.006	0.002	30.847	-0.003	-0.003	0.000	0.000	0.000	0.000
110	A	116	GLN	0	0.004	-0.036	24.326	0.019	0.019	0.000	0.000	0.000	0.000
111	A	117	VAL	0	-0.029	0.018	26.574	0.017	0.017	0.000	0.000	0.000	0.000
112	A	118	GLY	0	0.076	0.013	28.443	0.011	0.011	0.000	0.000	0.000	0.000
113	A	119	ILE	0	-0.028	-0.015	24.666	0.013	0.013	0.000	0.000	0.000	0.000
114	A	120	MET	0	-0.014	-0.001	20.177	0.029	0.029	0.000	0.000	0.000	0.000
115	A	121	ALA	0	0.014	0.013	24.544	0.016	0.016	0.000	0.000	0.000	0.000
116	A	122	ASN	0	0.037	0.012	26.840	0.006	0.006	0.000	0.000	0.000	0.000
117	A	123	LEU	0	0.006	0.028	19.346	0.010	0.010	0.000	0.000	0.000	0.000
118	A	124	LEU	0	0.002	-0.013	19.931	0.021	0.021	0.000	0.000	0.000	0.000
119	A	125	GLY	0	0.035	0.012	22.864	0.007	0.007	0.000	0.000	0.000	0.000
120	A	126	GLY	0	-0.024	-0.028	26.252	0.001	0.001	0.000	0.000	0.000	0.000
121	A	127	VAL	0	-0.066	-0.015	21.512	0.008	0.008	0.000	0.000	0.000	0.000
122	A	128	TYR	0	-0.081	-0.070	16.724	0.027	0.027	0.000	0.000	0.000	0.000
123	A	129	GLY	0	-0.003	0.016	21.659	0.005	0.005	0.000	0.000	0.000	0.000
124	A	130	ILE	0	-0.042	-0.028	19.992	-0.011	-0.011	0.000	0.000	0.000	0.000
125	A	131	PRO	0	0.000	-0.001	24.573	-0.010	-0.010	0.000	0.000	0.000	0.000
126	A	132	VAL	0	0.009	0.018	26.086	0.001	0.001	0.000	0.000	0.000	0.000
127	A	133	ILE	0	-0.053	-0.017	28.545	-0.009	-0.009	0.000	0.000	0.000	0.000
128	A	134	ALA	0	0.049	0.007	30.689	-0.001	-0.001	0.000	0.000	0.000	0.000
129	A	135	HIS	0	-0.022	0.036	32.122	-0.011	-0.011	0.000	0.000	0.000	0.000
130	A	136	VAL	0	-0.008	-0.018	33.997	0.003	0.003	0.000	0.000	0.000	0.000
131	A	137	PRO	0	-0.038	-0.014	35.933	-0.004	-0.004	0.000	0.000	0.000	0.000
132	A	138	GLN	0	0.022	0.001	39.143	-0.002	-0.002	0.000	0.000	0.000	0.000
133	A	139	LEU	0	-0.059	-0.017	37.998	0.005	0.005	0.000	0.000	0.000	0.000
134	A	140	SER	0	0.025	-0.015	40.880	0.001	0.001	0.000	0.000	0.000	0.000
135	A	141	GLU	-1	-0.906	-0.957	41.695	0.086	0.086	0.000	0.000	0.000	0.000
136	A	142	LEU	0	-0.011	-0.008	40.397	0.006	0.006	0.000	0.000	0.000	0.000
137	A	143	GLN	0	0.000	0.001	35.656	0.002	0.002	0.000	0.000	0.000	0.000
138	A	144	ALA	0	-0.001	-0.015	37.123	0.008	0.008	0.000	0.000	0.000	0.000
139	A	145	SER	0	-0.075	-0.040	37.098	0.008	0.008	0.000	0.000	0.000	0.000
140	A	146	LEU	0	-0.001	0.004	34.426	0.006	0.006	0.000	0.000	0.000	0.000
141	A	147	PHE	0	-0.059	-0.024	31.417	0.009	0.009	0.000	0.000	0.000	0.000
142	A	148	LEU	0	-0.011	0.003	27.796	-0.002	-0.002	0.000	0.000	0.000	0.000
143	A	149	ASP	-1	-0.815	-0.893	31.802	0.147	0.147	0.000	0.000	0.000	0.000
144	A	150	GLY	0	0.049	0.023	29.902	0.014	0.014	0.000	0.000	0.000	0.000
145	A	151	PRO	0	-0.100	-0.027	28.034	-0.016	-0.016	0.000	0.000	0.000	0.000
146	A	152	ILE	0	0.044	0.018	29.066	0.000	0.000	0.000	0.000	0.000	0.000
147	A	153	TYR	0	-0.048	-0.028	31.511	-0.005	-0.005	0.000	0.000	0.000	0.000
148	A	154	VAL	0	0.031	0.028	33.517	0.002	0.002	0.000	0.000	0.000	0.000
149	A	155	PRO	0	-0.010	-0.002	35.477	0.000	0.000	0.000	0.000	0.000	0.000
150	A	156	THR	0	-0.046	-0.027	38.210	-0.003	-0.003	0.000	0.000	0.000	0.000
151	A	157	PHE	0	0.097	0.069	41.803	-0.002	-0.002	0.000	0.000	0.000	0.000
152	A	158	GLU	-1	-0.885	-0.925	44.383	0.053	0.053	0.000	0.000	0.000	0.000
153	A	159	ARG	1	0.926	0.938	46.180	-0.051	-0.051	0.000	0.000	0.000	0.000
154	A	160	GLY	0	0.006	0.022	47.615	-0.002	-0.002	0.000	0.000	0.000	0.000
155	A	161	GLU	-1	-0.751	-0.858	41.520	0.078	0.078	0.000	0.000	0.000	0.000
156	A	162	LEU	0	0.039	0.041	37.784	0.002	0.002	0.000	0.000	0.000	0.000
157	A	163	ARG	1	0.834	0.901	38.789	-0.086	-0.086	0.000	0.000	0.000	0.000
158	A	164	LEU	0	0.000	0.001	34.226	-0.002	-0.002	0.000	0.000	0.000	0.000
159	A	165	ILE	0	-0.017	-0.006	38.058	0.001	0.001	0.000	0.000	0.000	0.000
160	A	166	HIS	0	0.011	0.001	34.189	0.000	0.000	0.000	0.000	0.000	0.000
161	A	167	PRO	0	0.059	0.025	34.855	-0.007	-0.007	0.000	0.000	0.000	0.000
162	A	168	ARG	1	0.864	0.912	36.217	-0.142	-0.142	0.000	0.000	0.000	0.000
163	A	169	GLU	-1	-0.887	-0.950	40.407	0.097	0.097	0.000	0.000	0.000	0.000
164	A	170	PHE	0	-0.045	-0.019	41.118	-0.006	-0.006	0.000	0.000	0.000	0.000
165	A	171	ARG	1	0.861	0.912	43.061	-0.086	-0.086	0.000	0.000	0.000	0.000
166	A	172	LYS	1	0.771	0.877	46.269	-0.065	-0.065	0.000	0.000	0.000	0.000
167	A	173	GLY	0	0.009	0.010	46.943	-0.004	-0.004	0.000	0.000	0.000	0.000
168	A	174	GLU	-1	-0.912	-0.955	45.205	0.073	0.073	0.000	0.000	0.000	0.000
169	A	175	GLU	-1	-0.908	-0.952	44.816	0.045	0.045	0.000	0.000	0.000	0.000
170	A	176	ASP	-1	-0.816	-0.880	42.891	0.074	0.074	0.000	0.000	0.000	0.000
171	A	177	CYS	0	0.010	0.018	39.674	-0.004	-0.004	0.000	0.000	0.000	0.000
172	A	178	ILE	0	-0.013	-0.007	39.393	0.005	0.005	0.000	0.000	0.000	0.000
173	A	179	HIS	1	0.795	0.892	36.988	-0.071	-0.071	0.000	0.000	0.000	0.000
174	A	180	TYR	0	0.035	-0.003	38.841	0.007	0.007	0.000	0.000	0.000	0.000
175	A	181	ILE	0	-0.006	-0.018	35.157	-0.005	-0.005	0.000	0.000	0.000	0.000
176	A	182	TYR	0	0.003	0.001	38.515	-0.003	-0.003	0.000	0.000	0.000	0.000
177	A	183	GLU	-1	-0.756	-0.861	34.131	0.098	0.098	0.000	0.000	0.000	0.000
178	A	184	PHE	0	-0.022	-0.020	37.575	-0.001	-0.001	0.000	0.000	0.000	0.000
179	A	185	PRO	0	0.075	0.042	36.187	0.000	0.000	0.000	0.000	0.000	0.000
180	A	186	ARG	1	0.950	0.949	32.151	-0.053	-0.053	0.000	0.000	0.000	0.000
181	A	187	ASN	0	-0.029	-0.030	37.334	0.002	0.002	0.000	0.000	0.000	0.000
182	A	188	PHE	0	-0.011	0.017	40.586	0.000	0.000	0.000	0.000	0.000	0.000
183	A	189	LYS	1	0.855	0.914	42.303	-0.034	-0.034	0.000	0.000	0.000	0.000
184	A	190	VAL	0	-0.020	-0.020	46.012	0.003	0.003	0.000	0.000	0.000	0.000
185	A	191	LEU	0	-0.052	-0.021	48.606	-0.003	-0.003	0.000	0.000	0.000	0.000
186	A	192	ASP	-1	-0.920	-0.955	51.474	0.016	0.016	0.000	0.000	0.000	0.000
187	A	193	PHE	0	-0.054	-0.035	46.751	-0.003	-0.003	0.000	0.000	0.000	0.000
188	A	194	GLU	-1	-0.791	-0.907	43.053	0.030	0.030	0.000	0.000	0.000	0.000
189	A	195	ALA	0	-0.029	0.005	39.634	-0.003	-0.003	0.000	0.000	0.000	0.000
190	A	196	PRO	0	0.001	0.027	38.952	0.003	0.003	0.000	0.000	0.000	0.000
191	A	197	ARG	1	0.909	0.932	29.855	-0.032	-0.032	0.000	0.000	0.000	0.000
192	A	198	GLU	-1	-0.959	-0.963	31.679	0.089	0.089	0.000	0.000	0.000	0.000
193	A	199	ASN	0	-0.067	-0.059	33.479	0.003	0.003	0.000	0.000	0.000	0.000
194	A	200	ARG	1	0.828	0.910	32.853	-0.087	-0.087	0.000	0.000	0.000	0.000
195	A	201	PHE	0	0.012	0.002	37.109	-0.005	-0.005	0.000	0.000	0.000	0.000
196	A	202	ILE	0	0.003	-0.005	34.739	0.005	0.005	0.000	0.000	0.000	0.000
197	A	203	GLY	0	0.038	0.016	39.428	-0.006	-0.006	0.000	0.000	0.000	0.000
198	A	204	ALA	0	-0.008	-0.007	39.505	0.005	0.005	0.000	0.000	0.000	0.000
199	A	205	ALA	0	-0.023	-0.005	41.342	-0.005	-0.005	0.000	0.000	0.000	0.000
200	A	206	ASP	-1	-0.752	-0.870	38.511	0.063	0.063	0.000	0.000	0.000	0.000
201	A	207	ASP	-1	-0.834	-0.902	41.671	0.036	0.036	0.000	0.000	0.000	0.000
202	A	208	TYR	0	-0.003	0.002	40.587	-0.002	-0.002	0.000	0.000	0.000	0.000
203	A	209	ASN	0	-0.026	-0.066	35.845	0.000	0.000	0.000	0.000	0.000	0.000
204	A	210	PRO	0	-0.013	0.011	36.717	-0.001	-0.001	0.000	0.000	0.000	0.000
205	A	211	ILE	0	-0.026	-0.009	38.308	-0.006	-0.006	0.000	0.000	0.000	0.000
206	A	212	LEU	0	-0.066	-0.025	33.007	-0.002	-0.002	0.000	0.000	0.000	0.000
207	A	213	TYR	0	0.003	0.005	36.902	-0.001	-0.001	0.000	0.000	0.000	0.000
208	A	214	VAL	0	-0.031	-0.028	36.973	0.005	0.005	0.000	0.000	0.000	0.000
209	A	215	ARG	1	0.818	0.890	38.901	-0.069	-0.069	0.000	0.000	0.000	0.000
210	A	216	GLU	-1	-0.846	-0.928	40.997	0.035	0.035	0.000	0.000	0.000	0.000
211	A	217	GLU	-1	-0.815	-0.909	41.248	0.059	0.059	0.000	0.000	0.000	0.000
212	A	218	TRP	0	-0.030	-0.025	32.621	0.001	0.001	0.000	0.000	0.000	0.000
213	A	219	ILE	0	-0.055	-0.019	38.861	-0.002	-0.002	0.000	0.000	0.000	0.000
214	A	220	GLU	-1	-0.943	-0.969	41.179	0.029	0.029	0.000	0.000	0.000	0.000
215	A	221	ARG	1	0.782	0.879	41.446	-0.052	-0.052	0.000	0.000	0.000	0.000
216	A	222	PHE	0	0.039	0.016	31.985	0.005	0.005	0.000	0.000	0.000	0.000
217	A	223	GLU	-1	-0.841	-0.913	36.193	0.049	0.049	0.000	0.000	0.000	0.000
218	A	224	GLU	-1	-0.881	-0.947	36.304	0.059	0.059	0.000	0.000	0.000	0.000
219	A	225	ILE	0	-0.015	-0.007	34.260	0.006	0.006	0.000	0.000	0.000	0.000
220	A	226	ALA	0	0.021	0.012	32.295	0.008	0.008	0.000	0.000	0.000	0.000
221	A	227	LYS	1	0.882	0.938	31.634	-0.047	-0.047	0.000	0.000	0.000	0.000
222	A	228	ARG	1	0.747	0.877	32.668	-0.084	-0.084	0.000	0.000	0.000	0.000
223	A	229	SER	0	-0.087	-0.044	27.813	0.010	0.010	0.000	0.000	0.000	0.000
224	A	230	GLU	-1	-0.839	-0.909	23.365	0.175	0.175	0.000	0.000	0.000	0.000
225	A	231	LEU	0	-0.027	-0.012	19.927	-0.004	-0.004	0.000	0.000	0.000	0.000
226	A	232	ALA	0	0.021	0.010	24.081	-0.001	-0.001	0.000	0.000	0.000	0.000
227	A	233	ILE	0	-0.003	0.003	20.966	0.001	0.001	0.000	0.000	0.000	0.000
228	A	234	ILE	0	-0.031	-0.013	24.457	-0.004	-0.004	0.000	0.000	0.000	0.000
229	A	235	SER	0	0.032	0.004	25.814	0.005	0.005	0.000	0.000	0.000	0.000
230	A	236	GLY	0	0.008	-0.006	27.792	-0.004	-0.004	0.000	0.000	0.000	0.000
231	A	237	LEU	0	0.012	-0.005	29.062	-0.006	-0.006	0.000	0.000	0.000	0.000
232	A	238	HIS	0	0.015	0.014	29.079	-0.007	-0.007	0.000	0.000	0.000	0.000
233	A	239	PRO	0	-0.001	-0.006	31.132	-0.008	-0.008	0.000	0.000	0.000	0.000
234	A	240	LEU	0	-0.060	-0.003	34.475	-0.004	-0.004	0.000	0.000	0.000	0.000
235	A	241	THR	0	0.074	0.023	36.211	-0.005	-0.005	0.000	0.000	0.000	0.000
236	A	242	GLN	0	-0.058	-0.074	38.934	-0.001	-0.001	0.000	0.000	0.000	0.000
237	A	243	GLU	-1	-0.974	-0.985	40.592	-0.005	-0.005	0.000	0.000	0.000	0.000
238	A	244	ASN	0	0.019	0.014	39.803	0.000	0.000	0.000	0.000	0.000	0.000
239	A	245	HIS	1	0.864	0.923	37.069	0.017	0.017	0.000	0.000	0.000	0.000
240	A	246	GLY	0	-0.010	-0.006	38.687	0.001	0.001	0.000	0.000	0.000	0.000
241	A	247	LYS	1	0.947	0.965	40.240	-0.011	-0.011	0.000	0.000	0.000	0.000
242	A	248	PRO	0	0.086	0.058	37.004	0.000	0.000	0.000	0.000	0.000	0.000
243	A	249	ILE	0	0.046	0.031	33.287	0.003	0.003	0.000	0.000	0.000	0.000
244	A	250	LYS	1	0.755	0.867	35.857	-0.011	-0.011	0.000	0.000	0.000	0.000
245	A	251	LEU	0	0.021	0.011	37.935	0.000	0.000	0.000	0.000	0.000	0.000
246	A	252	VAL	0	0.050	0.025	31.499	0.002	0.002	0.000	0.000	0.000	0.000
247	A	253	ARG	1	0.906	0.952	33.149	0.014	0.014	0.000	0.000	0.000	0.000
248	A	254	GLU	-1	-0.846	-0.911	34.313	0.013	0.013	0.000	0.000	0.000	0.000
249	A	255	HIS	0	0.041	0.036	33.167	0.004	0.004	0.000	0.000	0.000	0.000
250	A	256	LEU	0	0.002	0.011	28.010	0.004	0.004	0.000	0.000	0.000	0.000
251	A	257	LYS	1	0.936	0.975	30.916	0.002	0.002	0.000	0.000	0.000	0.000
252	A	258	ILE	0	0.046	0.033	33.121	0.001	0.001	0.000	0.000	0.000	0.000
253	A	259	LEU	0	-0.023	-0.015	28.304	0.004	0.004	0.000	0.000	0.000	0.000
254	A	260	ASN	0	-0.064	-0.037	28.601	0.003	0.003	0.000	0.000	0.000	0.000
255	A	261	ASP	-1	-0.928	-0.968	29.758	0.016	0.016	0.000	0.000	0.000	0.000
256	A	262	LEU	0	-0.085	-0.037	31.314	0.002	0.002	0.000	0.000	0.000	0.000
257	A	263	GLY	0	-0.036	-0.004	28.014	0.007	0.007	0.000	0.000	0.000	0.000
258	A	264	ILE	0	-0.071	-0.022	26.241	0.011	0.011	0.000	0.000	0.000	0.000
259	A	265	ARG	1	0.873	0.958	19.887	-0.142	-0.142	0.000	0.000	0.000	0.000
260	A	266	ALA	0	0.039	0.015	23.739	0.016	0.016	0.000	0.000	0.000	0.000
261	A	267	HIS	0	0.022	0.007	17.934	-0.031	-0.031	0.000	0.000	0.000	0.000
262	A	268	LEU	0	0.012	0.008	21.686	0.002	0.002	0.000	0.000	0.000	0.000
263	A	269	GLU	-1	-0.719	-0.812	18.881	0.148	0.148	0.000	0.000	0.000	0.000
264	A	270	PHE	0	-0.047	-0.046	21.520	-0.011	-0.011	0.000	0.000	0.000	0.000
265	A	271	ALA	0	0.044	0.028	23.519	-0.013	-0.013	0.000	0.000	0.000	0.000
266	A	272	PHE	0	0.024	-0.006	25.324	-0.014	-0.014	0.000	0.000	0.000	0.000
267	A	273	THR	0	-0.024	-0.004	27.435	0.010	0.010	0.000	0.000	0.000	0.000
268	A	274	PRO	0	-0.005	0.005	30.536	-0.012	-0.012	0.000	0.000	0.000	0.000
269	A	275	ASP	-1	-0.741	-0.855	33.407	-0.032	-0.032	0.000	0.000	0.000	0.000
270	A	276	GLU	-1	-0.798	-0.904	33.481	-0.071	-0.071	0.000	0.000	0.000	0.000
271	A	277	VAL	0	-0.024	-0.004	34.115	-0.005	-0.005	0.000	0.000	0.000	0.000
272	A	278	VAL	0	-0.018	-0.011	33.084	-0.002	-0.002	0.000	0.000	0.000	0.000
273	A	279	ARG	1	0.800	0.891	28.483	0.061	0.061	0.000	0.000	0.000	0.000
274	A	280	LEU	0	0.023	0.011	30.008	-0.003	-0.003	0.000	0.000	0.000	0.000
275	A	281	GLU	-1	-0.877	-0.932	31.289	-0.020	-0.020	0.000	0.000	0.000	0.000
276	A	282	ILE	0	-0.013	-0.010	27.681	0.002	0.002	0.000	0.000	0.000	0.000
277	A	283	VAL	0	0.053	0.029	26.283	0.003	0.003	0.000	0.000	0.000	0.000
278	A	284	LYS	1	0.902	0.953	27.323	0.079	0.079	0.000	0.000	0.000	0.000
279	A	285	LEU	0	-0.013	0.007	29.495	-0.001	-0.001	0.000	0.000	0.000	0.000
280	A	286	LEU	0	0.065	0.029	22.964	0.009	0.009	0.000	0.000	0.000	0.000
281	A	287	LYS	1	0.830	0.938	25.355	0.059	0.059	0.000	0.000	0.000	0.000
282	A	288	HIS	0	-0.120	-0.062	27.422	0.004	0.004	0.000	0.000	0.000	0.000
283	A	289	PHE	0	0.018	0.018	23.638	0.011	0.011	0.000	0.000	0.000	0.000
284	A	290	TYR	0	-0.135	-0.096	18.255	-0.013	-0.013	0.000	0.000	0.000	0.000
285	A	291	SER	0	-0.043	-0.062	17.944	-0.009	-0.009	0.000	0.000	0.000	0.000
286	A	292	VAL	0	0.014	0.021	18.515	0.002	0.002	0.000	0.000	0.000	0.000
287	A	293	GLY	0	-0.006	-0.001	16.907	0.002	0.002	0.000	0.000	0.000	0.000
288	A	294	LEU	0	-0.004	0.003	16.840	-0.020	-0.020	0.000	0.000	0.000	0.000
289	A	295	ASN	0	0.038	0.029	16.651	-0.030	-0.030	0.000	0.000	0.000	0.000
290	A	296	GLU	-1	-0.735	-0.870	17.536	-0.077	-0.077	0.000	0.000	0.000	0.000
291	A	297	VAL	0	-0.021	-0.003	19.349	-0.020	-0.020	0.000	0.000	0.000	0.000
292	A	298	GLU	-1	-0.850	-0.931	21.194	0.035	0.035	0.000	0.000	0.000	0.000
293	A	299	LEU	0	-0.015	0.010	17.591	-0.005	-0.005	0.000	0.000	0.000	0.000
294	A	300	ALA	0	0.026	0.015	21.449	-0.011	-0.011	0.000	0.000	0.000	0.000
295	A	301	SER	0	-0.033	-0.021	23.943	-0.001	-0.001	0.000	0.000	0.000	0.000
296	A	302	VAL	0	0.008	-0.008	23.852	0.002	0.002	0.000	0.000	0.000	0.000
297	A	303	VAL	0	0.018	0.008	23.501	0.000	0.000	0.000	0.000	0.000	0.000
298	A	304	SER	0	-0.002	0.000	25.629	-0.003	-0.003	0.000	0.000	0.000	0.000
299	A	305	VAL	0	-0.087	-0.033	28.810	0.003	0.003	0.000	0.000	0.000	0.000
300	A	306	MET	0	-0.106	-0.038	25.617	0.004	0.004	0.000	0.000	0.000	0.000
301	A	307	GLY	0	-0.021	-0.011	29.784	-0.003	-0.003	0.000	0.000	0.000	0.000
302	A	308	GLU	-1	-0.880	-0.930	26.258	-0.210	-0.210	0.000	0.000	0.000	0.000
303	A	309	LYS	1	0.917	0.951	27.619	0.123	0.123	0.000	0.000	0.000	0.000
304	A	310	GLU	-1	-0.858	-0.934	27.290	-0.225	-0.225	0.000	0.000	0.000	0.000
305	A	311	LEU	0	0.001	-0.010	21.962	-0.014	-0.014	0.000	0.000	0.000	0.000
306	A	312	ALA	0	-0.010	-0.017	23.750	-0.013	-0.013	0.000	0.000	0.000	0.000
307	A	313	GLU	-1	-0.902	-0.951	24.390	-0.186	-0.186	0.000	0.000	0.000	0.000
308	A	314	ARG	1	0.839	0.910	21.586	0.395	0.395	0.000	0.000	0.000	0.000
309	A	315	ILE	0	-0.054	-0.021	19.335	-0.043	-0.043	0.000	0.000	0.000	0.000
310	A	316	ILE	0	-0.022	-0.015	19.834	-0.001	-0.001	0.000	0.000	0.000	0.000
311	A	317	SER	0	-0.084	-0.029	22.269	0.010	0.010	0.000	0.000	0.000	0.000
312	A	318	LYS	1	0.859	0.930	18.907	0.395	0.395	0.000	0.000	0.000	0.000
313	A	319	ASP	-1	-0.854	-0.907	17.659	-0.209	-0.209	0.000	0.000	0.000	0.000
314	A	320	PRO	0	0.001	-0.020	12.662	-0.012	-0.012	0.000	0.000	0.000	0.000
315	A	321	ALA	0	0.006	0.008	15.557	-0.045	-0.045	0.000	0.000	0.000	0.000
316	A	322	ASP	-1	-0.839	-0.918	14.801	-0.771	-0.771	0.000	0.000	0.000	0.000
317	A	323	PRO	0	0.035	0.021	11.631	0.056	0.056	0.000	0.000	0.000	0.000
318	A	324	ILE	0	0.027	0.012	13.599	0.021	0.021	0.000	0.000	0.000	0.000
319	A	325	ALA	0	0.001	0.011	15.849	0.074	0.074	0.000	0.000	0.000	0.000
320	A	326	VAL	0	0.011	-0.003	14.262	0.066	0.066	0.000	0.000	0.000	0.000
321	A	327	ILE	0	0.004	0.005	11.334	0.068	0.068	0.000	0.000	0.000	0.000
322	A	328	GLU	-1	-0.818	-0.890	15.810	-0.396	-0.396	0.000	0.000	0.000	0.000
323	A	329	GLY	0	0.012	-0.003	19.352	0.052	0.052	0.000	0.000	0.000	0.000
324	A	330	LEU	0	-0.044	-0.031	14.184	0.055	0.055	0.000	0.000	0.000	0.000
325	A	331	LEU	0	0.009	-0.006	17.337	0.041	0.041	0.000	0.000	0.000	0.000
326	A	332	LYS	1	0.823	0.938	19.814	0.204	0.204	0.000	0.000	0.000	0.000
327	A	333	LEU	0	0.013	-0.003	20.639	0.029	0.029	0.000	0.000	0.000	0.000
328	A	334	ILE	0	0.029	0.022	18.332	0.029	0.029	0.000	0.000	0.000	0.000
329	A	335	LYS	1	0.939	0.986	21.724	0.244	0.244	0.000	0.000	0.000	0.000
330	A	336	GLU	-1	-0.909	-0.957	24.695	-0.106	-0.106	0.000	0.000	0.000	0.000
331	A	337	THR	0	-0.079	-0.061	23.765	0.021	0.021	0.000	0.000	0.000	0.000
332	A	338	GLY	0	0.003	0.002	23.590	0.016	0.016	0.000	0.000	0.000	0.000
333	A	339	VAL	0	-0.035	-0.006	19.812	0.010	0.010	0.000	0.000	0.000	0.000
334	A	340	LYS	1	0.943	0.972	19.664	0.008	0.008	0.000	0.000	0.000	0.000
335	A	341	ARG	1	0.826	0.885	12.697	-0.254	-0.254	0.000	0.000	0.000	0.000
336	A	342	ILE	0	0.037	0.025	15.067	0.016	0.016	0.000	0.000	0.000	0.000
337	A	343	HIS	0	-0.033	-0.017	11.265	-0.053	-0.053	0.000	0.000	0.000	0.000
338	A	344	PHE	0	0.033	0.010	12.344	0.018	0.018	0.000	0.000	0.000	0.000
339	A	345	HIS	0	-0.097	-0.053	11.771	0.100	0.100	0.000	0.000	0.000	0.000
340	A	346	THR	0	0.061	0.011	13.074	-0.074	-0.074	0.000	0.000	0.000	0.000
341	A	347	TYR	0	-0.046	-0.036	13.491	0.145	0.145	0.000	0.000	0.000	0.000
342	A	348	GLY	0	0.038	0.003	11.012	-0.122	-0.122	0.000	0.000	0.000	0.000
343	A	349	TYR	0	-0.061	-0.058	8.039	-0.002	-0.002	0.000	0.000	0.000	0.000
344	A	350	TYR	0	-0.017	-0.002	7.995	-0.068	-0.068	0.000	0.000	0.000	0.000
345	A	351	LEU	0	-0.008	-0.008	7.552	-0.103	-0.103	0.000	0.000	0.000	0.000
346	A	352	ALA	0	-0.006	0.001	8.727	0.131	0.131	0.000	0.000	0.000	0.000
347	A	353	LEU	0	0.006	0.013	10.146	-0.151	-0.151	0.000	0.000	0.000	0.000
348	A	354	THR	0	-0.017	-0.020	11.899	0.051	0.051	0.000	0.000	0.000	0.000
349	A	355	ARG	1	0.821	0.926	14.276	0.105	0.105	0.000	0.000	0.000	0.000
350	A	356	GLU	-1	-0.781	-0.870	14.500	0.022	0.022	0.000	0.000	0.000	0.000
351	A	357	LYS	1	0.887	0.946	12.951	0.156	0.156	0.000	0.000	0.000	0.000
352	A	358	GLY	0	0.035	0.009	11.663	0.045	0.045	0.000	0.000	0.000	0.000
353	A	359	GLU	-1	-0.868	-0.930	8.049	0.766	0.766	0.000	0.000	0.000	0.000
354	A	360	HIS	0	-0.044	-0.027	7.884	0.115	0.115	0.000	0.000	0.000	0.000
355	A	361	VAL	0	0.021	0.021	8.893	0.074	0.074	0.000	0.000	0.000	0.000
356	A	362	ARG	1	0.879	0.931	2.462	-3.232	-1.896	1.119	-0.619	-1.836	0.006
357	A	363	ASP	-1	-0.774	-0.883	5.280	1.381	1.381	0.000	0.000	0.000	0.000
358	A	364	ALA	0	0.034	0.022	7.217	0.088	0.088	0.000	0.000	0.000	0.000
359	A	365	LEU	0	-0.015	-0.001	6.131	0.004	0.004	0.000	0.000	0.000	0.000
360	A	366	LEU	0	0.012	0.017	2.384	-1.301	-0.301	1.534	-0.497	-2.037	0.003
361	A	367	PHE	0	0.039	0.014	6.041	-0.164	-0.164	0.000	0.000	0.000	0.000
362	A	368	SER	0	-0.028	-0.030	9.579	-0.129	-0.129	0.000	0.000	0.000	0.000
363	A	369	ALA	0	-0.011	-0.007	7.761	-0.160	-0.160	0.000	0.000	0.000	0.000
364	A	370	LEU	0	0.017	0.028	8.043	-0.120	-0.120	0.000	0.000	0.000	0.000
365	A	371	ALA	0	0.019	0.018	10.792	-0.122	-0.122	0.000	0.000	0.000	0.000
366	A	372	ALA	0	-0.040	-0.022	13.038	-0.093	-0.093	0.000	0.000	0.000	0.000
367	A	373	ALA	0	0.002	-0.007	11.144	-0.086	-0.086	0.000	0.000	0.000	0.000
368	A	374	THR	0	0.020	-0.004	13.281	-0.063	-0.063	0.000	0.000	0.000	0.000
369	A	375	LYS	1	0.886	0.944	15.765	-0.351	-0.351	0.000	0.000	0.000	0.000
370	A	376	ALA	0	-0.058	-0.006	15.904	-0.051	-0.051	0.000	0.000	0.000	0.000
371	A	377	MET	0	-0.062	-0.027	15.473	-0.018	-0.018	0.000	0.000	0.000	0.000
372	A	378	LYS	1	0.814	0.904	18.589	-0.444	-0.444	0.000	0.000	0.000	0.000
373	A	379	GLY	0	0.004	0.007	20.545	-0.031	-0.031	0.000	0.000	0.000	0.000
374	A	380	ASN	0	-0.044	-0.055	21.922	-0.024	-0.024	0.000	0.000	0.000	0.000
375	A	381	ILE	0	-0.051	-0.008	17.882	0.013	0.013	0.000	0.000	0.000	0.000
376	A	382	GLU	-1	-0.860	-0.911	21.501	0.252	0.252	0.000	0.000	0.000	0.000
377	A	383	LYS	1	0.835	0.902	22.266	-0.338	-0.338	0.000	0.000	0.000	0.000
378	A	384	LEU	0	0.005	0.005	16.898	0.027	0.027	0.000	0.000	0.000	0.000
379	A	385	SER	0	0.043	0.013	17.775	0.035	0.035	0.000	0.000	0.000	0.000
380	A	386	ASP	-1	-0.835	-0.938	18.151	0.432	0.432	0.000	0.000	0.000	0.000
381	A	387	ILE	0	-0.005	0.010	12.922	0.026	0.026	0.000	0.000	0.000	0.000
382	A	388	ARG	1	0.786	0.869	13.308	-0.653	-0.653	0.000	0.000	0.000	0.000
383	A	389	GLU	-1	-0.846	-0.909	13.316	0.548	0.548	0.000	0.000	0.000	0.000
384	A	390	GLY	0	-0.033	-0.024	11.482	0.018	0.018	0.000	0.000	0.000	0.000
385	A	391	LEU	0	-0.009	-0.015	8.747	0.083	0.083	0.000	0.000	0.000	0.000
386	A	392	ALA	0	-0.027	0.004	8.833	0.172	0.172	0.000	0.000	0.000	0.000
387	A	393	VAL	0	-0.050	-0.022	10.152	-0.072	-0.072	0.000	0.000	0.000	0.000
388	A	394	PRO	0	0.084	0.076	8.131	0.205	0.205	0.000	0.000	0.000	0.000
389	A	395	ILE	0	0.045	0.071	2.277	0.208	-1.056	4.148	-0.835	-2.049	-0.002
390	A	396	GLY	0	0.030	0.017	6.376	-0.306	-0.306	0.000	0.000	0.000	0.000
391	A	397	GLU	-1	-0.885	-0.960	7.951	-0.360	-0.360	0.000	0.000	0.000	0.000
392	A	398	GLN	0	-0.025	-0.027	9.428	-0.349	-0.349	0.000	0.000	0.000	0.000
393	A	399	GLY	0	0.028	0.018	7.360	-0.178	-0.178	0.000	0.000	0.000	0.000
394	A	400	LEU	0	0.015	0.000	4.385	-1.166	-0.929	-0.001	-0.013	-0.223	0.000
395	A	401	GLU	-1	-0.836	-0.903	6.370	-2.209	-2.209	0.000	0.000	0.000	0.000
396	A	402	VAL	0	-0.012	0.003	7.516	-0.005	-0.005	0.000	0.000	0.000	0.000
397	A	403	GLU	-1	-0.839	-0.905	1.956	-42.627	-42.895	14.086	-7.089	-6.730	-0.097
398	A	404	LYS	1	0.835	0.897	5.967	2.284	2.284	0.000	0.000	0.000	0.000
399	A	405	ILE	0	-0.079	-0.041	8.375	0.455	0.455	0.000	0.000	0.000	0.000
400	A	406	LEU	0	0.026	0.002	7.346	0.357	0.357	0.000	0.000	0.000	0.000
401	A	407	GLU	-1	-0.958	-0.970	6.623	-4.824	-4.824	0.000	0.000	0.000	0.000
402	A	408	LYS	1	0.824	0.917	9.234	1.991	1.991	0.000	0.000	0.000	0.000
403	A	409	GLU	-1	-0.965	-0.962	12.318	-0.738	-0.738	0.000	0.000	0.000	0.000
404	A	410	PHE	0	0.007	-0.006	10.110	0.243	0.243	0.000	0.000	0.000	0.000
405	A	411	SER	0	-0.044	-0.023	10.693	-0.172	-0.172	0.000	0.000	0.000	0.000
406	A	412	LEU	0	-0.032	-0.010	4.996	0.274	0.274	0.000	0.000	0.000	0.000
407	A	413	ARG	1	0.929	0.958	7.203	0.520	0.520	0.000	0.000	0.000	0.000
408	A	414	ASP	-1	-0.885	-0.942	3.918	0.046	0.614	0.009	-0.133	-0.444	0.001
409	A	415	GLY	0	0.073	0.035	2.177	-0.533	1.046	2.502	-1.672	-2.409	-0.003
410	A	416	ILE	0	-0.043	0.002	3.144	2.212	1.405	0.069	1.049	-0.311	0.000
411	A	417	GLY	0	0.061	0.023	6.138	-0.172	-0.172	0.000	0.000	0.000	0.000
412	A	418	SER	0	-0.100	-0.043	9.615	0.234	0.234	0.000	0.000	0.000	0.000
413	A	419	ILE	0	0.063	0.028	12.804	-0.077	-0.077	0.000	0.000	0.000	0.000
414	A	420	GLU	-1	-0.925	-0.956	15.821	-0.302	-0.302	0.000	0.000	0.000	0.000
415	A	421	ASP	-1	-0.884	-0.939	18.287	-0.149	-0.149	0.000	0.000	0.000	0.000
416	A	422	TYR	0	-0.042	-0.042	14.920	0.055	0.055	0.000	0.000	0.000	0.000
417	A	423	GLN	0	0.003	-0.006	8.944	-0.092	-0.092	0.000	0.000	0.000	0.000
418	A	424	LEU	0	-0.009	-0.003	8.729	0.086	0.086	0.000	0.000	0.000	0.000
419	A	425	THR	0	-0.016	-0.024	4.939	-0.222	-0.222	0.000	0.000	0.000	0.000
420	A	426	PHE	0	0.002	-0.015	2.685	-0.003	1.465	0.233	-0.396	-1.305	0.002
421	A	427	ILE	0	-0.001	-0.001	2.543	-3.198	-0.675	4.216	-1.782	-4.957	-0.002
422	A	428	PRO	0	0.010	0.032	2.703	-6.603	-3.451	4.556	-1.684	-6.023	0.022
423	A	429	THR	0	-0.005	0.023	5.140	0.854	0.990	-0.001	-0.003	-0.132	0.000
424	A	430	LYS	1	0.814	0.841	7.233	-0.902	-0.902	0.000	0.000	0.000	0.000
425	A	440	GLY	0	0.071	0.011	17.164	-0.005	-0.005	0.000	0.000	0.000	0.000
426	A	441	ILE	0	-0.075	-0.044	18.129	-0.003	-0.003	0.000	0.000	0.000	0.000
427	A	442	GLY	0	0.076	0.085	17.758	-0.029	-0.029	0.000	0.000	0.000	0.000
428	A	443	ASP	-1	-0.781	-0.928	17.857	0.181	0.181	0.000	0.000	0.000	0.000
429	A	444	THR	0	-0.030	-0.029	16.961	0.012	0.012	0.000	0.000	0.000	0.000
430	A	445	ILE	0	-0.010	0.022	12.656	0.045	0.045	0.000	0.000	0.000	0.000
431	A	446	SER	0	0.014	-0.025	14.151	0.057	0.057	0.000	0.000	0.000	0.000
432	A	447	SER	0	0.021	0.005	15.788	-0.016	-0.016	0.000	0.000	0.000	0.000
433	A	448	SER	0	-0.022	-0.021	14.387	-0.006	-0.006	0.000	0.000	0.000	0.000
434	A	449	ALA	0	-0.009	0.033	11.551	0.029	0.029	0.000	0.000	0.000	0.000
435	A	450	PHE	0	-0.020	-0.012	12.827	-0.013	-0.013	0.000	0.000	0.000	0.000
436	A	451	VAL	0	0.020	-0.002	15.718	-0.012	-0.012	0.000	0.000	0.000	0.000
437	A	452	SER	0	0.008	-0.017	12.684	0.016	0.016	0.000	0.000	0.000	0.000
438	A	453	GLU	-1	-0.756	-0.840	12.069	0.300	0.300	0.000	0.000	0.000	0.000
439	A	454	PHE	0	-0.010	-0.014	13.486	-0.028	-0.028	0.000	0.000	0.000	0.000
440	A	455	SER	0	-0.027	0.007	15.588	-0.017	-0.017	0.000	0.000	0.000	0.000
441	A	456	LEU	0	-0.008	0.009	11.709	-0.013	-0.013	0.000	0.000	0.000	0.000
442	A	457	HIS	0	-0.113	-0.064	14.552	-0.095	-0.095	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:7:TRP)