FMO DATABASE

FMODB ID: 4J2YN

Calculation Name: 2J42-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2J42

Chain ID: A

ChEMBL ID:

UniProt ID: O86171

Base Structure: X-ray

Registration Date: 2023-09-24

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

DOI:

Apendix: None

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptAll
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	516
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-9681890.676149
FMO2-HF: Nuclear repulsion	9479599.245383
FMO2-HF: Total energy	-202291.430766
FMO2-MP2: Total energy	-202881.110549

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:18:PHE)

Summations of interaction energy for fragment #1(A:18:PHE)

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.
-11.907	-2.117	3.384	-3.983	-9.194	0.002

Interaction energy analysis for fragmet #1(A:18:PHE)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.012 / q_NPA : -0.014

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	20	ILE	0	-0.031	-0.005	2.660	-2.664	0.269	0.239	-1.151	-2.022	0.001
4	A	21	ASN	0	-0.011	-0.024	2.485	-2.062	0.167	0.464	-1.001	-1.693	-0.008
5	A	22	GLY	0	0.054	0.043	4.316	0.418	0.506	0.000	-0.029	-0.059	0.000
6	A	23	LEU	0	-0.065	-0.017	8.091	0.042	0.042	0.000	0.000	0.000	0.000
7	A	24	MET	0	0.003	0.018	10.209	-0.050	-0.050	0.000	0.000	0.000	0.000
8	A	25	GLY	0	0.018	-0.001	12.923	0.058	0.058	0.000	0.000	0.000	0.000
9	A	26	TYR	0	-0.045	-0.004	15.899	0.004	0.004	0.000	0.000	0.000	0.000
10	A	27	TYR	0	0.037	0.026	16.489	0.017	0.017	0.000	0.000	0.000	0.000
11	A	28	PHE	0	-0.023	-0.009	22.287	0.011	0.011	0.000	0.000	0.000	0.000
12	A	29	GLU	-1	-0.753	-0.886	25.879	-0.115	-0.115	0.000	0.000	0.000	0.000
13	A	30	ASN	0	-0.033	-0.019	29.067	0.010	0.010	0.000	0.000	0.000	0.000
14	A	31	ASP	-1	-0.788	-0.874	29.909	-0.111	-0.111	0.000	0.000	0.000	0.000
15	A	32	PHE	0	-0.008	-0.013	30.845	-0.004	-0.004	0.000	0.000	0.000	0.000
16	A	33	PHE	0	-0.026	-0.005	26.461	0.003	0.003	0.000	0.000	0.000	0.000
17	A	34	ASN	0	-0.051	-0.032	27.776	0.009	0.009	0.000	0.000	0.000	0.000
18	A	35	LEU	0	0.048	0.022	21.673	0.006	0.006	0.000	0.000	0.000	0.000
19	A	36	ASN	0	-0.036	-0.021	23.745	0.015	0.015	0.000	0.000	0.000	0.000
20	A	37	ILE	0	-0.041	-0.009	19.049	0.011	0.011	0.000	0.000	0.000	0.000
21	A	38	ILE	0	-0.038	-0.006	15.540	-0.001	-0.001	0.000	0.000	0.000	0.000
22	A	39	SER	0	0.014	0.019	14.450	-0.019	-0.019	0.000	0.000	0.000	0.000
23	A	40	PRO	0	0.038	0.004	9.791	0.000	0.000	0.000	0.000	0.000	0.000
24	A	41	THR	0	-0.054	-0.025	11.285	0.127	0.127	0.000	0.000	0.000	0.000
25	A	42	LEU	0	0.024	0.012	7.594	-0.096	-0.096	0.000	0.000	0.000	0.000
26	A	43	ASP	-1	-0.834	-0.912	9.042	-0.806	-0.806	0.000	0.000	0.000	0.000
27	A	44	GLY	0	0.041	0.028	11.794	0.051	0.051	0.000	0.000	0.000	0.000
28	A	45	ASN	0	-0.033	-0.028	15.227	0.108	0.108	0.000	0.000	0.000	0.000
29	A	46	LEU	0	-0.045	-0.016	14.901	-0.005	-0.005	0.000	0.000	0.000	0.000
30	A	47	THR	0	-0.068	-0.030	17.065	0.057	0.057	0.000	0.000	0.000	0.000
31	A	48	PHE	0	0.085	0.038	17.628	-0.022	-0.022	0.000	0.000	0.000	0.000
32	A	49	SER	0	0.011	0.011	20.038	0.028	0.028	0.000	0.000	0.000	0.000
33	A	50	LYS	1	0.981	0.983	22.203	0.069	0.069	0.000	0.000	0.000	0.000
34	A	51	GLU	-1	-1.003	-1.012	23.600	-0.027	-0.027	0.000	0.000	0.000	0.000
35	A	52	ASP	-1	-0.836	-0.914	19.499	-0.139	-0.139	0.000	0.000	0.000	0.000
36	A	53	ILE	0	-0.002	0.012	22.068	0.010	0.010	0.000	0.000	0.000	0.000
37	A	54	ASN	0	-0.042	-0.030	24.559	0.009	0.009	0.000	0.000	0.000	0.000
38	A	55	SER	0	-0.044	-0.011	23.749	0.009	0.009	0.000	0.000	0.000	0.000
39	A	56	ILE	0	0.044	0.037	24.686	0.006	0.006	0.000	0.000	0.000	0.000
40	A	57	LEU	0	0.035	0.013	28.151	0.007	0.007	0.000	0.000	0.000	0.000
41	A	58	GLY	0	0.004	-0.004	31.716	-0.001	-0.001	0.000	0.000	0.000	0.000
42	A	59	ASN	0	-0.033	-0.003	29.858	0.004	0.004	0.000	0.000	0.000	0.000
43	A	60	LYS	1	0.824	0.905	27.980	0.062	0.062	0.000	0.000	0.000	0.000
44	A	61	ILE	0	-0.064	-0.047	28.754	-0.001	-0.001	0.000	0.000	0.000	0.000
45	A	62	ILE	0	0.020	0.021	24.119	0.005	0.005	0.000	0.000	0.000	0.000
46	A	63	LYS	1	0.761	0.885	27.444	0.100	0.100	0.000	0.000	0.000	0.000
47	A	64	SER	0	-0.032	-0.028	27.141	-0.002	-0.002	0.000	0.000	0.000	0.000
48	A	65	ALA	0	0.025	0.008	21.674	-0.003	-0.003	0.000	0.000	0.000	0.000
49	A	66	ARG	1	0.834	0.897	20.475	0.226	0.226	0.000	0.000	0.000	0.000
50	A	67	TRP	0	0.024	0.014	15.861	0.007	0.007	0.000	0.000	0.000	0.000
51	A	68	ILE	0	-0.024	-0.019	15.790	0.039	0.039	0.000	0.000	0.000	0.000
52	A	69	GLY	0	0.034	0.009	12.572	-0.074	-0.074	0.000	0.000	0.000	0.000
53	A	70	LEU	0	-0.023	0.000	11.843	0.087	0.087	0.000	0.000	0.000	0.000
54	A	71	ILE	0	0.000	-0.005	12.030	-0.111	-0.111	0.000	0.000	0.000	0.000
55	A	72	LYS	1	0.856	0.923	7.366	1.450	1.450	0.000	0.000	0.000	0.000
56	A	73	PRO	0	0.007	0.027	12.741	-0.078	-0.078	0.000	0.000	0.000	0.000
57	A	74	SER	0	0.039	-0.002	13.925	-0.010	-0.010	0.000	0.000	0.000	0.000
58	A	75	ILE	0	-0.035	-0.022	15.560	0.039	0.039	0.000	0.000	0.000	0.000
59	A	76	THR	0	0.009	0.009	19.382	-0.025	-0.025	0.000	0.000	0.000	0.000
60	A	77	GLY	0	0.023	0.021	21.954	0.016	0.016	0.000	0.000	0.000	0.000
61	A	78	GLU	-1	-0.879	-0.925	23.530	-0.171	-0.171	0.000	0.000	0.000	0.000
62	A	79	TYR	0	-0.022	-0.024	19.271	-0.010	-0.010	0.000	0.000	0.000	0.000
63	A	80	ILE	0	-0.017	-0.024	23.452	0.010	0.010	0.000	0.000	0.000	0.000
64	A	81	LEU	0	0.002	0.005	19.178	-0.005	-0.005	0.000	0.000	0.000	0.000
65	A	82	SER	0	-0.005	0.001	22.668	0.028	0.028	0.000	0.000	0.000	0.000
66	A	83	THR	0	0.015	-0.015	22.139	-0.016	-0.016	0.000	0.000	0.000	0.000
67	A	84	ASN	0	-0.018	0.007	24.443	0.007	0.007	0.000	0.000	0.000	0.000
68	A	85	SER	0	-0.020	-0.010	26.528	0.020	0.020	0.000	0.000	0.000	0.000
69	A	86	PRO	0	0.010	-0.007	27.238	-0.009	-0.009	0.000	0.000	0.000	0.000
70	A	87	ASN	0	-0.022	0.008	28.768	-0.008	-0.008	0.000	0.000	0.000	0.000
71	A	88	CYS	0	0.003	0.000	24.973	-0.006	-0.006	0.000	0.000	0.000	0.000
72	A	89	ARG	1	0.787	0.874	25.748	0.186	0.186	0.000	0.000	0.000	0.000
73	A	90	VAL	0	0.015	0.000	21.449	-0.019	-0.019	0.000	0.000	0.000	0.000
74	A	91	GLU	-1	-0.770	-0.868	22.675	-0.165	-0.165	0.000	0.000	0.000	0.000
75	A	92	LEU	0	0.030	0.027	19.746	-0.014	-0.014	0.000	0.000	0.000	0.000
76	A	93	ASN	0	-0.036	-0.032	20.306	0.000	0.000	0.000	0.000	0.000	0.000
77	A	94	GLY	0	0.027	0.015	23.614	0.011	0.011	0.000	0.000	0.000	0.000
78	A	95	GLU	-1	-0.882	-0.909	26.301	-0.143	-0.143	0.000	0.000	0.000	0.000
79	A	96	ILE	0	-0.042	-0.027	26.197	-0.013	-0.013	0.000	0.000	0.000	0.000
80	A	97	PHE	0	0.049	0.014	25.168	0.009	0.009	0.000	0.000	0.000	0.000
81	A	98	ASN	0	0.034	0.029	22.661	0.001	0.001	0.000	0.000	0.000	0.000
82	A	99	LEU	0	0.014	0.017	26.827	0.013	0.013	0.000	0.000	0.000	0.000
83	A	100	SER	0	-0.035	-0.046	29.435	0.005	0.005	0.000	0.000	0.000	0.000
84	A	101	LEU	0	-0.036	-0.001	30.349	0.005	0.005	0.000	0.000	0.000	0.000
85	A	102	ASN	0	0.005	0.009	30.274	-0.014	-0.014	0.000	0.000	0.000	0.000
86	A	103	THR	0	-0.074	-0.049	31.137	0.011	0.011	0.000	0.000	0.000	0.000
87	A	104	SER	0	-0.016	0.005	27.612	-0.003	-0.003	0.000	0.000	0.000	0.000
88	A	105	ASN	0	-0.069	-0.038	29.947	0.015	0.015	0.000	0.000	0.000	0.000
89	A	106	THR	0	-0.048	-0.015	27.446	0.002	0.002	0.000	0.000	0.000	0.000
90	A	107	VAL	0	0.079	0.026	23.263	0.000	0.000	0.000	0.000	0.000	0.000
91	A	108	ASN	0	-0.074	-0.032	24.293	-0.020	-0.020	0.000	0.000	0.000	0.000
92	A	109	LEU	0	-0.027	0.002	18.178	-0.014	-0.014	0.000	0.000	0.000	0.000
93	A	110	ILE	0	0.019	-0.004	20.199	0.012	0.012	0.000	0.000	0.000	0.000
94	A	111	GLN	0	-0.031	-0.021	14.461	0.000	0.000	0.000	0.000	0.000	0.000
95	A	112	GLY	0	0.016	0.011	15.446	0.027	0.027	0.000	0.000	0.000	0.000
96	A	113	ASN	0	-0.118	-0.052	16.445	0.040	0.040	0.000	0.000	0.000	0.000
97	A	114	VAL	0	0.020	0.003	12.836	-0.043	-0.043	0.000	0.000	0.000	0.000
98	A	115	TYR	0	-0.008	0.004	15.467	0.046	0.046	0.000	0.000	0.000	0.000
99	A	116	ASP	-1	-0.889	-0.949	16.206	-0.390	-0.390	0.000	0.000	0.000	0.000
100	A	117	ILE	0	-0.018	-0.013	14.974	0.038	0.038	0.000	0.000	0.000	0.000
101	A	118	ARG	1	0.801	0.873	17.864	0.185	0.185	0.000	0.000	0.000	0.000
102	A	119	ILE	0	0.016	0.006	17.938	0.020	0.020	0.000	0.000	0.000	0.000
103	A	120	GLU	-1	-0.825	-0.880	21.335	-0.194	-0.194	0.000	0.000	0.000	0.000
104	A	121	GLN	0	0.039	0.012	24.205	0.013	0.013	0.000	0.000	0.000	0.000
105	A	122	LEU	0	0.001	-0.006	26.237	0.001	0.001	0.000	0.000	0.000	0.000
106	A	123	MET	0	0.052	0.049	28.807	0.010	0.010	0.000	0.000	0.000	0.000
107	A	124	SER	0	0.019	-0.013	30.933	0.002	0.002	0.000	0.000	0.000	0.000
108	A	125	GLU	-1	-0.923	-0.935	34.124	-0.070	-0.070	0.000	0.000	0.000	0.000
109	A	126	ASN	0	-0.037	-0.016	30.540	0.002	0.002	0.000	0.000	0.000	0.000
110	A	127	GLN	0	0.001	-0.025	33.245	0.002	0.002	0.000	0.000	0.000	0.000
111	A	128	LEU	0	-0.053	-0.007	29.312	0.006	0.006	0.000	0.000	0.000	0.000
112	A	129	LEU	0	0.035	0.005	31.348	-0.005	-0.005	0.000	0.000	0.000	0.000
113	A	130	LYS	1	0.746	0.861	28.422	0.067	0.067	0.000	0.000	0.000	0.000
114	A	131	ASN	0	0.055	0.033	26.519	0.003	0.003	0.000	0.000	0.000	0.000
115	A	132	TYR	0	0.050	0.013	23.682	0.000	0.000	0.000	0.000	0.000	0.000
116	A	133	GLU	-1	-0.831	-0.914	22.547	-0.241	-0.241	0.000	0.000	0.000	0.000
117	A	134	GLY	0	-0.079	-0.046	23.191	0.005	0.005	0.000	0.000	0.000	0.000
118	A	135	ILE	0	-0.020	0.005	20.551	0.008	0.008	0.000	0.000	0.000	0.000
119	A	136	LYS	1	0.863	0.935	19.771	0.183	0.183	0.000	0.000	0.000	0.000
120	A	137	LEU	0	0.007	-0.002	16.621	0.030	0.030	0.000	0.000	0.000	0.000
121	A	138	TYR	0	-0.038	-0.047	18.619	-0.026	-0.026	0.000	0.000	0.000	0.000
122	A	139	TRP	0	-0.061	-0.040	15.751	-0.016	-0.016	0.000	0.000	0.000	0.000
123	A	140	GLU	-1	-0.846	-0.938	20.994	-0.147	-0.147	0.000	0.000	0.000	0.000
124	A	141	THR	0	0.033	0.008	22.260	-0.007	-0.007	0.000	0.000	0.000	0.000
125	A	142	SER	0	-0.013	-0.022	24.458	0.008	0.008	0.000	0.000	0.000	0.000
126	A	143	ASP	-1	-0.913	-0.915	24.978	-0.121	-0.121	0.000	0.000	0.000	0.000
127	A	144	ILE	0	-0.003	-0.006	25.589	-0.011	-0.011	0.000	0.000	0.000	0.000
128	A	145	ILE	0	-0.047	-0.033	20.610	0.007	0.007	0.000	0.000	0.000	0.000
129	A	146	LYS	1	0.872	0.953	22.175	0.166	0.166	0.000	0.000	0.000	0.000
130	A	147	GLU	-1	-0.885	-0.941	16.853	-0.301	-0.301	0.000	0.000	0.000	0.000
131	A	148	ILE	0	-0.058	-0.033	15.693	0.000	0.000	0.000	0.000	0.000	0.000
132	A	149	ILE	0	0.007	0.014	13.780	-0.010	-0.010	0.000	0.000	0.000	0.000
133	A	150	PRO	0	0.090	0.048	10.771	-0.070	-0.070	0.000	0.000	0.000	0.000
134	A	151	SER	0	0.032	-0.041	6.865	0.083	0.083	0.000	0.000	0.000	0.000
135	A	152	GLU	-1	-0.979	-0.966	7.025	-1.029	-1.029	0.000	0.000	0.000	0.000
136	A	153	VAL	0	-0.002	0.014	8.040	-0.030	-0.030	0.000	0.000	0.000	0.000
137	A	154	LEU	0	-0.025	0.000	9.690	0.083	0.083	0.000	0.000	0.000	0.000
138	A	155	LEU	0	-0.062	-0.010	7.293	-0.267	-0.267	0.000	0.000	0.000	0.000
139	A	156	LYS	1	0.872	0.951	6.191	0.767	0.767	0.000	0.000	0.000	0.000
140	A	157	PRO	0	0.023	0.015	9.109	0.085	0.085	0.000	0.000	0.000	0.000
141	A	158	ASN	0	-0.073	-0.056	9.709	-0.068	-0.068	0.000	0.000	0.000	0.000
142	A	159	TYR	0	0.026	-0.008	11.498	0.002	0.002	0.000	0.000	0.000	0.000
143	A	160	SER	0	-0.025	0.001	11.565	0.033	0.033	0.000	0.000	0.000	0.000
144	A	161	ASN	0	-0.002	-0.016	13.415	0.000	0.000	0.000	0.000	0.000	0.000
145	A	162	THR	0	-0.021	0.003	17.160	0.002	0.002	0.000	0.000	0.000	0.000
146	A	163	ASN	0	-0.017	-0.002	19.798	0.004	0.004	0.000	0.000	0.000	0.000
147	A	164	GLU	-1	-0.945	-0.966	22.040	-0.065	-0.065	0.000	0.000	0.000	0.000
148	A	186	ARG	1	0.952	0.961	27.625	0.100	0.100	0.000	0.000	0.000	0.000
149	A	187	ASP	-1	-0.759	-0.861	21.757	-0.177	-0.177	0.000	0.000	0.000	0.000
150	A	188	THR	0	-0.078	-0.074	24.705	-0.003	-0.003	0.000	0.000	0.000	0.000
151	A	189	ASH	0	-0.057	-0.050	20.338	0.004	0.004	0.000	0.000	0.000	0.000
152	A	190	ARG	1	0.809	0.900	20.484	0.184	0.184	0.000	0.000	0.000	0.000
153	A	191	ASP	-1	-0.801	-0.896	16.957	-0.191	-0.191	0.000	0.000	0.000	0.000
154	A	192	GLY	0	-0.022	0.000	16.460	-0.034	-0.034	0.000	0.000	0.000	0.000
155	A	193	ILE	0	-0.003	-0.001	17.071	-0.016	-0.016	0.000	0.000	0.000	0.000
156	A	194	PRO	0	-0.017	-0.004	20.650	0.013	0.013	0.000	0.000	0.000	0.000
157	A	195	ASP	-1	-0.737	-0.867	24.475	-0.098	-0.098	0.000	0.000	0.000	0.000
158	A	196	GLU	-1	-0.965	-0.988	26.434	-0.095	-0.095	0.000	0.000	0.000	0.000
159	A	197	TRP	0	0.020	-0.002	20.330	0.002	0.002	0.000	0.000	0.000	0.000
160	A	198	GLU	-1	-0.739	-0.843	20.917	-0.118	-0.118	0.000	0.000	0.000	0.000
161	A	199	ILE	0	-0.029	-0.008	24.072	0.011	0.011	0.000	0.000	0.000	0.000
162	A	200	ASN	0	-0.086	-0.050	27.679	0.004	0.004	0.000	0.000	0.000	0.000
163	A	201	GLY	0	0.019	0.013	24.526	0.008	0.008	0.000	0.000	0.000	0.000
164	A	202	TYR	0	-0.074	-0.056	17.494	-0.003	-0.003	0.000	0.000	0.000	0.000
165	A	203	THR	0	-0.043	-0.056	19.736	0.016	0.016	0.000	0.000	0.000	0.000
166	A	204	VAL	0	0.023	-0.002	14.999	-0.019	-0.019	0.000	0.000	0.000	0.000
167	A	205	MET	0	0.017	0.037	17.303	0.027	0.027	0.000	0.000	0.000	0.000
168	A	206	ASN	0	-0.005	-0.020	12.733	-0.050	-0.050	0.000	0.000	0.000	0.000
169	A	207	GLN	0	-0.045	-0.032	14.816	-0.034	-0.034	0.000	0.000	0.000	0.000
170	A	208	LYN	0	0.028	0.035	14.939	0.002	0.002	0.000	0.000	0.000	0.000
171	A	209	ALA	0	0.021	0.012	17.018	-0.007	-0.007	0.000	0.000	0.000	0.000
172	A	210	VAL	0	0.067	0.037	20.748	0.011	0.011	0.000	0.000	0.000	0.000
173	A	211	ALA	0	-0.024	-0.014	23.947	0.004	0.004	0.000	0.000	0.000	0.000
174	A	212	TRP	0	-0.025	0.003	25.378	0.005	0.005	0.000	0.000	0.000	0.000
175	A	213	ASP	-1	-0.833	-0.914	28.436	-0.032	-0.032	0.000	0.000	0.000	0.000
176	A	214	ASP	-1	-0.899	-0.946	29.549	-0.024	-0.024	0.000	0.000	0.000	0.000
177	A	215	LYS	1	0.871	0.926	27.561	0.034	0.034	0.000	0.000	0.000	0.000
178	A	216	PHE	0	0.036	0.013	22.840	0.004	0.004	0.000	0.000	0.000	0.000
179	A	217	ALA	0	0.067	0.028	25.842	0.007	0.007	0.000	0.000	0.000	0.000
180	A	218	ALA	0	-0.038	-0.012	27.604	0.009	0.009	0.000	0.000	0.000	0.000
181	A	219	ASN	0	-0.083	-0.048	24.555	-0.003	-0.003	0.000	0.000	0.000	0.000
182	A	220	GLY	0	-0.006	0.009	24.436	0.009	0.009	0.000	0.000	0.000	0.000
183	A	221	TYR	0	-0.050	-0.025	20.359	0.006	0.006	0.000	0.000	0.000	0.000
184	A	222	LYS	1	0.910	0.955	17.163	-0.005	-0.005	0.000	0.000	0.000	0.000
185	A	223	LYS	1	0.867	0.959	20.818	0.028	0.028	0.000	0.000	0.000	0.000
186	A	224	TYR	0	-0.052	-0.029	15.978	0.025	0.025	0.000	0.000	0.000	0.000
187	A	225	VAL	0	0.022	-0.002	21.550	-0.003	-0.003	0.000	0.000	0.000	0.000
188	A	226	SER	0	-0.045	-0.047	20.514	0.006	0.006	0.000	0.000	0.000	0.000
189	A	227	ASN	0	0.039	0.009	22.146	0.006	0.006	0.000	0.000	0.000	0.000
190	A	228	PRO	0	0.062	0.047	23.302	-0.007	-0.007	0.000	0.000	0.000	0.000
191	A	229	PHE	0	-0.030	-0.024	25.418	-0.002	-0.002	0.000	0.000	0.000	0.000
192	A	230	LYS	1	0.774	0.867	22.190	0.058	0.058	0.000	0.000	0.000	0.000
193	A	231	PRO	0	0.070	0.058	18.250	0.001	0.001	0.000	0.000	0.000	0.000
194	A	232	CYS	0	0.012	0.022	16.488	-0.013	-0.013	0.000	0.000	0.000	0.000
195	A	233	THR	0	-0.017	-0.038	18.211	0.019	0.019	0.000	0.000	0.000	0.000
196	A	234	ALA	0	-0.029	-0.013	17.995	0.010	0.010	0.000	0.000	0.000	0.000
197	A	235	ASN	0	-0.026	-0.021	19.872	0.003	0.003	0.000	0.000	0.000	0.000
198	A	236	ASP	-1	-0.748	-0.867	14.194	-0.043	-0.043	0.000	0.000	0.000	0.000
199	A	237	PRO	0	0.012	0.002	12.721	-0.012	-0.012	0.000	0.000	0.000	0.000
200	A	238	TYR	0	-0.056	-0.035	8.299	-0.018	-0.018	0.000	0.000	0.000	0.000
201	A	239	THR	0	-0.003	-0.014	12.250	0.008	0.008	0.000	0.000	0.000	0.000
202	A	240	ASP	-1	-0.756	-0.866	12.968	-0.124	-0.124	0.000	0.000	0.000	0.000
203	A	241	PHE	0	0.024	0.017	12.650	-0.013	-0.013	0.000	0.000	0.000	0.000
204	A	242	GLU	-1	-0.772	-0.882	9.274	-0.377	-0.377	0.000	0.000	0.000	0.000
205	A	243	LYS	1	0.761	0.874	9.497	0.004	0.004	0.000	0.000	0.000	0.000
206	A	244	VAL	0	-0.025	-0.006	10.980	0.009	0.009	0.000	0.000	0.000	0.000
207	A	245	SER	0	-0.039	-0.020	9.745	0.012	0.012	0.000	0.000	0.000	0.000
208	A	246	GLY	0	-0.060	-0.024	7.815	-0.073	-0.073	0.000	0.000	0.000	0.000
209	A	247	GLN	0	-0.046	-0.022	5.343	-0.294	-0.294	0.000	0.000	0.000	0.000
210	A	248	ILE	0	-0.042	-0.017	4.907	0.231	0.231	0.000	0.000	0.000	0.000
211	A	249	ASP	-1	-0.734	-0.840	3.767	-0.650	-0.226	0.003	-0.128	-0.299	-0.001
212	A	250	PRO	0	0.000	-0.005	2.754	-1.135	-0.130	0.210	-0.301	-0.914	0.001
213	A	251	SER	0	-0.011	-0.040	5.345	0.016	0.046	-0.001	0.000	-0.029	0.000
214	A	252	VAL	0	-0.040	0.002	8.295	-0.057	-0.057	0.000	0.000	0.000	0.000
215	A	253	SER	0	0.041	0.027	10.391	0.043	0.043	0.000	0.000	0.000	0.000
216	A	254	MET	0	-0.022	-0.023	12.614	-0.060	-0.060	0.000	0.000	0.000	0.000
217	A	255	VAL	0	-0.018	-0.005	13.586	-0.029	-0.029	0.000	0.000	0.000	0.000
218	A	256	ALA	0	0.001	-0.002	13.592	-0.023	-0.023	0.000	0.000	0.000	0.000
219	A	257	ARG	1	0.842	0.913	6.889	-0.192	-0.192	0.000	0.000	0.000	0.000
220	A	258	ASP	-1	-0.768	-0.868	12.940	-0.045	-0.045	0.000	0.000	0.000	0.000
221	A	259	PRO	0	0.042	0.034	16.145	0.007	0.007	0.000	0.000	0.000	0.000
222	A	260	MET	0	0.017	0.020	17.445	0.008	0.008	0.000	0.000	0.000	0.000
223	A	261	ILE	0	-0.038	-0.001	17.287	0.012	0.012	0.000	0.000	0.000	0.000
224	A	262	SER	0	0.004	0.010	16.952	-0.010	-0.010	0.000	0.000	0.000	0.000
225	A	263	ALA	0	0.001	0.005	12.375	0.017	0.017	0.000	0.000	0.000	0.000
226	A	264	TYR	0	0.017	-0.004	14.524	-0.002	-0.002	0.000	0.000	0.000	0.000
227	A	265	PRO	0	0.024	0.038	15.631	0.013	0.013	0.000	0.000	0.000	0.000
228	A	266	ILE	0	-0.010	-0.011	17.292	-0.015	-0.015	0.000	0.000	0.000	0.000
229	A	267	VAL	0	-0.015	0.009	19.440	0.011	0.011	0.000	0.000	0.000	0.000
230	A	268	GLY	0	0.009	-0.004	21.810	-0.011	-0.011	0.000	0.000	0.000	0.000
231	A	269	VAL	0	0.020	0.008	24.585	0.008	0.008	0.000	0.000	0.000	0.000
232	A	270	GLN	0	-0.078	-0.009	27.292	-0.007	-0.007	0.000	0.000	0.000	0.000
233	A	271	MET	0	-0.001	0.005	29.408	0.002	0.002	0.000	0.000	0.000	0.000
234	A	272	GLU	-1	-0.797	-0.894	28.973	0.122	0.122	0.000	0.000	0.000	0.000
235	A	273	ARG	1	0.884	0.940	33.580	-0.086	-0.086	0.000	0.000	0.000	0.000
236	A	274	LEU	0	-0.028	-0.001	36.755	0.001	0.001	0.000	0.000	0.000	0.000
237	A	275	VAL	0	0.040	0.020	39.514	-0.001	-0.001	0.000	0.000	0.000	0.000
238	A	276	VAL	0	0.013	0.014	42.131	-0.001	-0.001	0.000	0.000	0.000	0.000
239	A	277	SER	0	-0.012	-0.023	44.952	0.001	0.001	0.000	0.000	0.000	0.000
240	A	278	LYS	1	0.878	0.921	47.726	-0.031	-0.031	0.000	0.000	0.000	0.000
241	A	279	SER	0	0.003	0.015	49.543	0.001	0.001	0.000	0.000	0.000	0.000
242	A	280	GLU	-1	-0.943	-0.975	49.639	0.035	0.035	0.000	0.000	0.000	0.000
243	A	293	SER	0	-0.002	0.004	47.267	0.000	0.000	0.000	0.000	0.000	0.000
244	A	294	THR	0	-0.043	-0.040	46.336	-0.002	-0.002	0.000	0.000	0.000	0.000
245	A	295	SER	0	0.020	0.009	42.343	0.002	0.002	0.000	0.000	0.000	0.000
246	A	296	HIS	0	0.081	0.064	42.063	0.000	0.000	0.000	0.000	0.000	0.000
247	A	297	SER	0	0.016	0.014	38.990	0.003	0.003	0.000	0.000	0.000	0.000
248	A	298	SER	0	-0.005	-0.008	38.045	-0.004	-0.004	0.000	0.000	0.000	0.000
249	A	299	THR	0	-0.007	0.004	34.783	0.004	0.004	0.000	0.000	0.000	0.000
250	A	300	ASN	0	0.055	0.020	30.121	-0.007	-0.007	0.000	0.000	0.000	0.000
251	A	301	ILE	0	-0.020	-0.016	32.364	0.004	0.004	0.000	0.000	0.000	0.000
252	A	302	ASN	0	-0.005	-0.008	26.960	-0.006	-0.006	0.000	0.000	0.000	0.000
253	A	303	THR	0	-0.027	-0.008	30.299	-0.004	-0.004	0.000	0.000	0.000	0.000
254	A	304	VAL	0	0.039	0.006	30.870	0.001	0.001	0.000	0.000	0.000	0.000
255	A	305	GLY	0	-0.014	0.014	33.360	-0.002	-0.002	0.000	0.000	0.000	0.000
256	A	306	ALA	0	0.025	0.011	36.394	-0.001	-0.001	0.000	0.000	0.000	0.000
257	A	307	GLU	-1	-0.865	-0.945	38.723	0.022	0.022	0.000	0.000	0.000	0.000
258	A	308	VAL	0	-0.016	0.002	41.862	0.000	0.000	0.000	0.000	0.000	0.000
259	A	325	SER	0	0.024	-0.004	34.834	0.000	0.000	0.000	0.000	0.000	0.000
260	A	326	ALA	0	-0.014	0.017	33.839	0.001	0.001	0.000	0.000	0.000	0.000
261	A	327	SER	0	-0.076	-0.053	31.807	-0.001	-0.001	0.000	0.000	0.000	0.000
262	A	328	ALA	0	0.038	0.012	26.772	0.001	0.001	0.000	0.000	0.000	0.000
263	A	329	ASN	0	0.003	-0.004	26.713	0.000	0.000	0.000	0.000	0.000	0.000
264	A	330	TYR	0	0.035	0.029	21.083	0.000	0.000	0.000	0.000	0.000	0.000
265	A	331	SER	0	-0.026	-0.031	27.280	-0.006	-0.006	0.000	0.000	0.000	0.000
266	A	332	HIS	0	-0.065	-0.033	27.047	0.005	0.005	0.000	0.000	0.000	0.000
267	A	333	THR	0	0.010	0.003	31.735	-0.004	-0.004	0.000	0.000	0.000	0.000
268	A	334	TRP	0	0.016	0.007	34.552	0.006	0.006	0.000	0.000	0.000	0.000
269	A	335	GLN	0	0.000	0.004	37.108	-0.004	-0.004	0.000	0.000	0.000	0.000
270	A	336	ASN	0	-0.016	-0.026	39.910	0.003	0.003	0.000	0.000	0.000	0.000
271	A	337	THR	0	0.011	-0.015	41.733	-0.002	-0.002	0.000	0.000	0.000	0.000
272	A	338	SER	0	-0.016	0.003	44.010	0.000	0.000	0.000	0.000	0.000	0.000
273	A	339	THR	0	-0.060	-0.048	46.533	-0.002	-0.002	0.000	0.000	0.000	0.000
274	A	340	VAL	0	-0.019	-0.010	48.731	0.000	0.000	0.000	0.000	0.000	0.000
275	A	341	ASP	-1	-0.882	-0.929	45.296	0.057	0.057	0.000	0.000	0.000	0.000
276	A	342	ASP	-1	-0.949	-0.976	48.676	0.047	0.047	0.000	0.000	0.000	0.000
277	A	343	THR	0	0.003	0.010	51.824	-0.002	-0.002	0.000	0.000	0.000	0.000
278	A	344	THR	0	-0.079	-0.032	53.284	0.000	0.000	0.000	0.000	0.000	0.000
279	A	353	SER	0	-0.014	-0.015	56.229	0.000	0.000	0.000	0.000	0.000	0.000
280	A	354	ILE	0	0.024	0.016	53.415	0.000	0.000	0.000	0.000	0.000	0.000
281	A	355	ASN	0	0.010	0.001	56.842	0.000	0.000	0.000	0.000	0.000	0.000
282	A	356	THR	0	-0.009	-0.027	57.839	-0.001	-0.001	0.000	0.000	0.000	0.000
283	A	357	ALA	0	-0.033	-0.003	56.957	0.000	0.000	0.000	0.000	0.000	0.000
284	A	358	GLU	-1	-0.840	-0.916	55.011	0.029	0.029	0.000	0.000	0.000	0.000
285	A	359	SER	0	-0.057	-0.047	49.638	0.000	0.000	0.000	0.000	0.000	0.000
286	A	360	ALA	0	-0.003	-0.004	48.011	0.000	0.000	0.000	0.000	0.000	0.000
287	A	361	TYR	0	0.003	0.016	44.708	-0.001	-0.001	0.000	0.000	0.000	0.000
288	A	362	ILE	0	-0.015	0.003	40.698	0.001	0.001	0.000	0.000	0.000	0.000
289	A	363	ASN	0	-0.018	-0.031	37.817	0.002	0.002	0.000	0.000	0.000	0.000
290	A	364	PRO	0	0.027	0.023	36.063	0.002	0.002	0.000	0.000	0.000	0.000
291	A	365	ASN	0	-0.004	-0.002	32.706	-0.002	-0.002	0.000	0.000	0.000	0.000
292	A	366	ILE	0	-0.011	-0.013	28.324	-0.001	-0.001	0.000	0.000	0.000	0.000
293	A	367	ARG	1	0.785	0.879	24.701	-0.145	-0.145	0.000	0.000	0.000	0.000
294	A	368	TYR	0	-0.016	-0.013	22.299	-0.008	-0.008	0.000	0.000	0.000	0.000
295	A	369	TYR	0	0.014	-0.005	21.950	0.012	0.012	0.000	0.000	0.000	0.000
296	A	370	ASN	0	-0.022	-0.029	15.602	-0.034	-0.034	0.000	0.000	0.000	0.000
297	A	371	THR	0	-0.030	-0.021	19.184	0.012	0.012	0.000	0.000	0.000	0.000
298	A	372	GLY	0	0.018	0.024	18.703	-0.008	-0.008	0.000	0.000	0.000	0.000
299	A	373	THR	0	-0.060	-0.053	15.420	0.013	0.013	0.000	0.000	0.000	0.000
300	A	374	ALA	0	0.043	0.027	12.146	0.008	0.008	0.000	0.000	0.000	0.000
301	A	375	PRO	0	0.045	0.039	9.106	-0.009	-0.009	0.000	0.000	0.000	0.000
302	A	376	VAL	0	-0.046	-0.022	12.432	-0.038	-0.038	0.000	0.000	0.000	0.000
303	A	377	TYR	0	0.010	-0.007	7.327	0.038	0.038	0.000	0.000	0.000	0.000
304	A	378	ASN	0	-0.013	-0.003	13.893	-0.007	-0.007	0.000	0.000	0.000	0.000
305	A	379	VAL	0	0.001	0.021	17.315	0.007	0.007	0.000	0.000	0.000	0.000
306	A	380	THR	0	-0.007	0.015	20.114	0.009	0.009	0.000	0.000	0.000	0.000
307	A	381	PRO	0	0.000	-0.003	21.518	-0.007	-0.007	0.000	0.000	0.000	0.000
308	A	382	THR	0	0.001	0.006	24.480	0.002	0.002	0.000	0.000	0.000	0.000
309	A	383	THR	0	0.005	-0.002	28.257	-0.002	-0.002	0.000	0.000	0.000	0.000
310	A	384	THR	0	-0.032	-0.010	30.471	-0.002	-0.002	0.000	0.000	0.000	0.000
311	A	385	ILE	0	0.011	0.010	34.248	0.001	0.001	0.000	0.000	0.000	0.000
312	A	386	VAL	0	-0.020	-0.015	36.667	-0.003	-0.003	0.000	0.000	0.000	0.000
313	A	387	ILE	0	0.048	0.037	39.790	0.002	0.002	0.000	0.000	0.000	0.000
314	A	388	ASP	-1	-0.790	-0.903	42.976	0.030	0.030	0.000	0.000	0.000	0.000
315	A	389	LYS	1	0.891	0.927	40.634	-0.028	-0.028	0.000	0.000	0.000	0.000
316	A	390	GLN	0	-0.061	-0.013	43.458	-0.002	-0.002	0.000	0.000	0.000	0.000
317	A	391	SER	0	0.000	-0.006	39.990	0.002	0.002	0.000	0.000	0.000	0.000
318	A	392	VAL	0	-0.007	0.003	39.869	-0.001	-0.001	0.000	0.000	0.000	0.000
319	A	393	ALA	0	0.034	0.016	37.405	0.000	0.000	0.000	0.000	0.000	0.000
320	A	394	THR	0	-0.079	-0.050	32.816	-0.002	-0.002	0.000	0.000	0.000	0.000
321	A	395	ILE	0	0.049	0.036	29.123	-0.001	-0.001	0.000	0.000	0.000	0.000
322	A	396	LYS	1	0.939	0.966	29.800	-0.038	-0.038	0.000	0.000	0.000	0.000
323	A	397	GLY	0	0.050	0.039	25.767	0.003	0.003	0.000	0.000	0.000	0.000
324	A	398	GLN	0	-0.036	-0.027	24.723	-0.007	-0.007	0.000	0.000	0.000	0.000
325	A	399	GLU	-1	-0.879	-0.950	21.918	0.049	0.049	0.000	0.000	0.000	0.000
326	A	400	SER	0	-0.033	-0.030	19.539	-0.004	-0.004	0.000	0.000	0.000	0.000
327	A	401	LEU	0	-0.041	-0.009	20.363	0.000	0.000	0.000	0.000	0.000	0.000
328	A	402	ILE	0	-0.019	-0.004	15.307	-0.003	-0.003	0.000	0.000	0.000	0.000
329	A	403	GLY	0	-0.029	-0.007	18.675	0.001	0.001	0.000	0.000	0.000	0.000
330	A	404	ASP	-1	-0.831	-0.931	14.273	0.363	0.363	0.000	0.000	0.000	0.000
331	A	405	TYR	0	-0.038	-0.005	8.692	0.006	0.006	0.000	0.000	0.000	0.000
332	A	406	LEU	0	-0.010	-0.003	14.130	0.014	0.014	0.000	0.000	0.000	0.000
333	A	407	ASN	0	-0.005	-0.015	12.933	-0.032	-0.032	0.000	0.000	0.000	0.000
334	A	408	PRO	0	-0.019	-0.012	12.389	-0.028	-0.028	0.000	0.000	0.000	0.000
335	A	409	GLY	0	-0.030	-0.008	15.235	0.031	0.031	0.000	0.000	0.000	0.000
336	A	410	GLY	0	0.014	0.028	17.648	0.004	0.004	0.000	0.000	0.000	0.000
337	A	411	THR	0	-0.074	-0.063	18.648	-0.024	-0.024	0.000	0.000	0.000	0.000
338	A	412	TYR	0	0.010	0.038	19.500	0.017	0.017	0.000	0.000	0.000	0.000
339	A	413	PRO	0	0.057	0.013	21.357	-0.017	-0.017	0.000	0.000	0.000	0.000
340	A	414	ILE	0	0.072	0.048	18.015	-0.006	-0.006	0.000	0.000	0.000	0.000
341	A	415	ILE	0	0.000	-0.011	21.788	-0.015	-0.015	0.000	0.000	0.000	0.000
342	A	416	GLY	0	-0.032	-0.010	23.395	-0.009	-0.009	0.000	0.000	0.000	0.000
343	A	417	GLU	-1	-0.871	-0.927	22.289	0.190	0.190	0.000	0.000	0.000	0.000
344	A	418	PRO	0	-0.012	-0.016	26.215	-0.005	-0.005	0.000	0.000	0.000	0.000
345	A	419	PRO	0	-0.022	0.006	27.719	0.004	0.004	0.000	0.000	0.000	0.000
346	A	420	MET	0	0.036	0.009	25.971	-0.007	-0.007	0.000	0.000	0.000	0.000
347	A	421	ALA	0	0.014	-0.006	29.915	-0.003	-0.003	0.000	0.000	0.000	0.000
348	A	422	LEU	0	-0.023	0.000	31.966	-0.001	-0.001	0.000	0.000	0.000	0.000
349	A	423	ASN	0	-0.010	-0.003	34.162	-0.003	-0.003	0.000	0.000	0.000	0.000
350	A	424	THR	0	0.014	0.002	32.164	-0.001	-0.001	0.000	0.000	0.000	0.000
351	A	425	MET	0	-0.014	-0.010	35.299	-0.004	-0.004	0.000	0.000	0.000	0.000
352	A	426	ASP	-1	-0.855	-0.923	32.490	0.070	0.070	0.000	0.000	0.000	0.000
353	A	427	GLN	0	-0.049	-0.021	32.720	-0.006	-0.006	0.000	0.000	0.000	0.000
354	A	428	PHE	0	0.053	0.027	35.507	-0.002	-0.002	0.000	0.000	0.000	0.000
355	A	429	SER	0	0.074	0.030	39.605	0.001	0.001	0.000	0.000	0.000	0.000
356	A	430	SER	0	-0.129	-0.084	41.320	-0.003	-0.003	0.000	0.000	0.000	0.000
357	A	431	ARG	1	0.801	0.922	31.562	-0.063	-0.063	0.000	0.000	0.000	0.000
358	A	432	LEU	0	0.027	0.012	39.093	0.002	0.002	0.000	0.000	0.000	0.000
359	A	433	ILE	0	-0.020	-0.008	37.088	-0.001	-0.001	0.000	0.000	0.000	0.000
360	A	434	PRO	0	0.013	0.019	41.609	0.001	0.001	0.000	0.000	0.000	0.000
361	A	435	ILE	0	0.017	0.009	44.652	0.000	0.000	0.000	0.000	0.000	0.000
362	A	436	ASN	0	0.036	0.025	47.259	0.000	0.000	0.000	0.000	0.000	0.000
363	A	437	TYR	0	0.074	0.041	50.912	0.001	0.001	0.000	0.000	0.000	0.000
364	A	438	ASN	0	0.018	0.003	53.204	0.001	0.001	0.000	0.000	0.000	0.000
365	A	439	GLN	0	0.010	0.010	47.089	0.001	0.001	0.000	0.000	0.000	0.000
366	A	440	LEU	0	0.058	0.039	48.564	0.001	0.001	0.000	0.000	0.000	0.000
367	A	441	LYS	1	0.864	0.930	49.911	-0.028	-0.028	0.000	0.000	0.000	0.000
368	A	442	SER	0	-0.076	-0.054	49.716	-0.001	-0.001	0.000	0.000	0.000	0.000
369	A	443	ILE	0	0.007	0.009	44.606	0.001	0.001	0.000	0.000	0.000	0.000
370	A	444	ASP	-1	-0.862	-0.941	47.101	0.041	0.041	0.000	0.000	0.000	0.000
371	A	445	ASN	0	-0.117	-0.066	49.250	-0.002	-0.002	0.000	0.000	0.000	0.000
372	A	446	GLY	0	0.002	0.009	48.086	-0.001	-0.001	0.000	0.000	0.000	0.000
373	A	447	GLY	0	0.024	0.032	44.663	0.001	0.001	0.000	0.000	0.000	0.000
374	A	448	THR	0	-0.050	-0.042	40.332	0.001	0.001	0.000	0.000	0.000	0.000
375	A	449	VAL	0	-0.024	-0.012	37.263	-0.002	-0.002	0.000	0.000	0.000	0.000
376	A	450	MET	0	-0.031	-0.004	36.665	0.002	0.002	0.000	0.000	0.000	0.000
377	A	451	LEU	0	0.045	0.013	31.763	-0.001	-0.001	0.000	0.000	0.000	0.000
378	A	452	SER	0	-0.027	-0.012	31.749	0.002	0.002	0.000	0.000	0.000	0.000
379	A	453	THR	0	-0.014	-0.006	25.665	-0.003	-0.003	0.000	0.000	0.000	0.000
380	A	454	SER	0	-0.012	-0.015	28.537	-0.003	-0.003	0.000	0.000	0.000	0.000
381	A	455	GLN	0	0.001	-0.002	24.745	0.000	0.000	0.000	0.000	0.000	0.000
382	A	456	PHE	0	-0.002	0.009	23.826	-0.006	-0.006	0.000	0.000	0.000	0.000
383	A	457	THR	0	0.035	0.004	18.464	0.005	0.005	0.000	0.000	0.000	0.000
384	A	458	GLY	0	0.056	0.026	17.548	-0.008	-0.008	0.000	0.000	0.000	0.000
385	A	459	ASN	0	-0.034	-0.030	14.027	-0.010	-0.010	0.000	0.000	0.000	0.000
386	A	460	PHE	0	0.016	0.002	10.587	0.018	0.018	0.000	0.000	0.000	0.000
387	A	461	ALA	0	0.055	0.031	6.407	-0.012	-0.012	0.000	0.000	0.000	0.000
388	A	462	LYN	0	0.025	0.041	7.963	-0.029	-0.029	0.000	0.000	0.000	0.000
389	A	463	TYR	0	0.049	0.013	3.451	-0.809	0.204	0.087	-0.281	-0.819	0.003
390	A	464	ASN	0	0.002	0.002	7.218	-0.234	-0.234	0.000	0.000	0.000	0.000
391	A	465	SER	0	0.066	0.023	8.967	0.029	0.029	0.000	0.000	0.000	0.000
392	A	466	ASN	0	-0.005	-0.005	10.375	-0.120	-0.120	0.000	0.000	0.000	0.000
393	A	467	GLY	0	0.017	0.001	9.357	-0.085	-0.085	0.000	0.000	0.000	0.000
394	A	468	ASN	0	-0.022	-0.013	5.111	-0.573	-0.573	0.000	0.000	0.000	0.000
395	A	469	LEU	0	-0.001	0.015	3.375	0.260	1.004	0.021	-0.155	-0.611	0.001
396	A	470	VAL	0	-0.013	-0.009	2.369	-2.385	-1.205	2.361	-0.912	-2.629	0.005
397	A	471	THR	0	0.009	0.000	4.305	-0.534	-0.390	0.000	-0.025	-0.119	0.000
398	A	472	ASP	-1	-0.871	-0.926	7.714	0.071	0.071	0.000	0.000	0.000	0.000
399	A	473	GLY	0	0.010	0.009	10.844	-0.016	-0.016	0.000	0.000	0.000	0.000
400	A	474	ASN	0	-0.059	-0.057	13.112	0.005	0.005	0.000	0.000	0.000	0.000
401	A	475	ASN	0	-0.024	-0.020	16.639	-0.008	-0.008	0.000	0.000	0.000	0.000
402	A	476	TRP	0	0.043	0.010	12.523	-0.014	-0.014	0.000	0.000	0.000	0.000
403	A	477	GLY	0	-0.003	0.003	17.502	-0.007	-0.007	0.000	0.000	0.000	0.000
404	A	478	PRO	0	-0.014	-0.027	20.313	-0.001	-0.001	0.000	0.000	0.000	0.000
405	A	479	TYR	0	0.050	0.029	16.799	-0.007	-0.007	0.000	0.000	0.000	0.000
406	A	480	LEU	0	-0.021	-0.003	19.897	-0.001	-0.001	0.000	0.000	0.000	0.000
407	A	481	GLY	0	-0.008	-0.001	22.097	0.000	0.000	0.000	0.000	0.000	0.000
408	A	482	THR	0	0.038	0.012	21.284	0.001	0.001	0.000	0.000	0.000	0.000
409	A	483	ILE	0	0.028	0.039	18.389	-0.002	-0.002	0.000	0.000	0.000	0.000
410	A	484	LYS	1	0.855	0.941	22.726	-0.027	-0.027	0.000	0.000	0.000	0.000
411	A	485	SER	0	-0.064	-0.033	26.213	-0.002	-0.002	0.000	0.000	0.000	0.000
412	A	486	THR	0	-0.069	-0.038	24.341	-0.006	-0.006	0.000	0.000	0.000	0.000
413	A	487	THR	0	0.009	-0.008	22.277	0.000	0.000	0.000	0.000	0.000	0.000
414	A	488	ALA	0	-0.010	0.012	25.703	0.001	0.001	0.000	0.000	0.000	0.000
415	A	489	SER	0	-0.045	-0.028	25.868	0.005	0.005	0.000	0.000	0.000	0.000
416	A	490	LEU	0	0.019	0.000	25.499	-0.002	-0.002	0.000	0.000	0.000	0.000
417	A	491	THR	0	-0.007	0.006	25.474	0.008	0.008	0.000	0.000	0.000	0.000
418	A	492	LEU	0	-0.001	0.002	25.160	-0.005	-0.005	0.000	0.000	0.000	0.000
419	A	493	SER	0	-0.037	-0.025	26.907	0.004	0.004	0.000	0.000	0.000	0.000
420	A	494	LEU	0	-0.003	-0.007	27.109	-0.007	-0.007	0.000	0.000	0.000	0.000
421	A	495	PRO	0	-0.047	-0.014	23.417	-0.002	-0.002	0.000	0.000	0.000	0.000
422	A	496	ASP	-1	-0.815	-0.896	24.410	0.176	0.176	0.000	0.000	0.000	0.000
423	A	497	GLN	0	-0.043	-0.021	23.852	-0.019	-0.019	0.000	0.000	0.000	0.000
424	A	498	THR	0	-0.048	-0.034	25.697	-0.010	-0.010	0.000	0.000	0.000	0.000
425	A	499	THR	0	-0.037	0.001	20.638	0.012	0.012	0.000	0.000	0.000	0.000
426	A	500	GLN	0	0.006	-0.004	22.352	-0.008	-0.008	0.000	0.000	0.000	0.000
427	A	501	VAL	0	0.025	0.001	19.742	0.007	0.007	0.000	0.000	0.000	0.000
428	A	502	ALA	0	-0.008	0.011	20.908	-0.004	-0.004	0.000	0.000	0.000	0.000
429	A	503	VAL	0	-0.005	-0.008	21.101	-0.003	-0.003	0.000	0.000	0.000	0.000
430	A	504	VAL	0	-0.006	0.004	22.020	0.000	0.000	0.000	0.000	0.000	0.000
431	A	505	ALA	0	-0.003	-0.012	23.932	0.000	0.000	0.000	0.000	0.000	0.000
432	A	506	PRO	0	0.031	0.028	27.690	0.000	0.000	0.000	0.000	0.000	0.000
433	A	507	ASN	0	-0.018	-0.039	30.333	0.006	0.006	0.000	0.000	0.000	0.000
434	A	508	PHE	0	-0.024	-0.018	33.631	-0.002	-0.002	0.000	0.000	0.000	0.000
435	A	509	SER	0	-0.008	0.004	36.974	0.000	0.000	0.000	0.000	0.000	0.000
436	A	510	ASP	-1	-0.812	-0.881	33.534	-0.009	-0.009	0.000	0.000	0.000	0.000
437	A	511	PRO	0	0.045	0.024	34.563	0.000	0.000	0.000	0.000	0.000	0.000
438	A	512	GLU	-1	-0.802	-0.897	31.939	-0.022	-0.022	0.000	0.000	0.000	0.000
439	A	513	ASP	-1	-0.895	-0.931	31.006	-0.033	-0.033	0.000	0.000	0.000	0.000
440	A	514	LYS	1	0.835	0.903	27.231	0.057	0.057	0.000	0.000	0.000	0.000
441	A	515	THR	0	-0.077	-0.039	26.162	-0.006	-0.006	0.000	0.000	0.000	0.000
442	A	516	PRO	0	0.026	0.020	24.587	0.003	0.003	0.000	0.000	0.000	0.000
443	A	517	ARG	1	0.871	0.928	27.901	0.026	0.026	0.000	0.000	0.000	0.000
444	A	518	LEU	0	0.037	0.023	25.760	-0.001	-0.001	0.000	0.000	0.000	0.000
445	A	519	THR	0	-0.011	-0.015	29.284	0.002	0.002	0.000	0.000	0.000	0.000
446	A	520	LEU	0	0.052	0.009	29.577	0.001	0.001	0.000	0.000	0.000	0.000
447	A	521	GLU	-1	-0.827	-0.892	29.714	0.013	0.013	0.000	0.000	0.000	0.000
448	A	522	GLN	0	0.016	-0.004	26.977	0.001	0.001	0.000	0.000	0.000	0.000
449	A	523	ALA	0	0.021	0.024	25.351	-0.002	-0.002	0.000	0.000	0.000	0.000
450	A	524	LEU	0	0.010	-0.001	24.699	0.006	0.006	0.000	0.000	0.000	0.000
451	A	525	VAL	0	-0.031	-0.015	23.688	0.009	0.009	0.000	0.000	0.000	0.000
452	A	526	LYS	1	0.754	0.853	20.258	0.025	0.025	0.000	0.000	0.000	0.000
453	A	527	ALA	0	0.011	0.019	20.164	0.006	0.006	0.000	0.000	0.000	0.000
454	A	528	PHE	0	0.013	-0.022	21.166	0.011	0.011	0.000	0.000	0.000	0.000
455	A	529	ARG	1	0.913	0.967	17.696	-0.133	-0.133	0.000	0.000	0.000	0.000
456	A	530	LEU	0	-0.049	-0.016	22.079	0.009	0.009	0.000	0.000	0.000	0.000
457	A	531	GLU	-1	-0.809	-0.921	23.238	0.008	0.008	0.000	0.000	0.000	0.000
458	A	532	LYS	1	0.797	0.885	26.055	-0.005	-0.005	0.000	0.000	0.000	0.000
459	A	533	LYS	1	0.945	0.992	29.286	-0.062	-0.062	0.000	0.000	0.000	0.000
460	A	534	ASN	0	-0.011	-0.020	30.105	0.001	0.001	0.000	0.000	0.000	0.000
461	A	535	GLY	0	0.042	0.029	32.473	-0.001	-0.001	0.000	0.000	0.000	0.000
462	A	536	LYS	1	0.921	0.939	33.612	-0.032	-0.032	0.000	0.000	0.000	0.000
463	A	537	PHE	0	0.046	0.035	28.552	0.003	0.003	0.000	0.000	0.000	0.000
464	A	538	TYR	0	-0.034	-0.018	27.027	0.002	0.002	0.000	0.000	0.000	0.000
465	A	539	PHE	0	0.105	0.038	24.028	0.002	0.002	0.000	0.000	0.000	0.000
466	A	540	HIS	0	-0.037	-0.012	23.222	0.014	0.014	0.000	0.000	0.000	0.000
467	A	541	GLY	0	0.009	0.012	27.444	0.002	0.002	0.000	0.000	0.000	0.000
468	A	542	MET	0	-0.064	-0.025	29.128	-0.009	-0.009	0.000	0.000	0.000	0.000
469	A	543	GLU	-1	-0.818	-0.891	31.974	0.046	0.046	0.000	0.000	0.000	0.000
470	A	544	ILE	0	0.066	0.030	32.365	0.003	0.003	0.000	0.000	0.000	0.000
471	A	545	SER	0	-0.038	-0.023	34.651	-0.003	-0.003	0.000	0.000	0.000	0.000
472	A	546	ALA	0	-0.021	-0.006	37.930	0.000	0.000	0.000	0.000	0.000	0.000
473	A	547	ASN	0	0.002	0.015	39.346	-0.004	-0.004	0.000	0.000	0.000	0.000
474	A	548	GLN	0	-0.091	-0.072	39.078	0.002	0.002	0.000	0.000	0.000	0.000
475	A	549	LYS	1	0.890	0.925	34.831	-0.062	-0.062	0.000	0.000	0.000	0.000
476	A	550	ILE	0	0.004	0.017	31.260	0.004	0.004	0.000	0.000	0.000	0.000
477	A	551	GLN	0	0.019	0.001	34.850	-0.004	-0.004	0.000	0.000	0.000	0.000
478	A	552	VAL	0	0.007	-0.009	34.130	0.003	0.003	0.000	0.000	0.000	0.000
479	A	553	PHE	0	-0.004	-0.001	34.995	-0.001	-0.001	0.000	0.000	0.000	0.000
480	A	554	LEU	0	0.028	0.020	34.896	0.002	0.002	0.000	0.000	0.000	0.000
481	A	555	ASP	-1	-0.723	-0.815	35.556	0.021	0.021	0.000	0.000	0.000	0.000
482	A	556	ARG	1	0.885	0.929	37.444	-0.017	-0.017	0.000	0.000	0.000	0.000
483	A	557	ASN	0	-0.048	-0.023	38.995	-0.001	-0.001	0.000	0.000	0.000	0.000
484	A	558	THR	0	0.039	-0.030	34.869	-0.001	-0.001	0.000	0.000	0.000	0.000
485	A	559	ASN	0	-0.069	-0.029	38.264	0.001	0.001	0.000	0.000	0.000	0.000
486	A	560	VAL	0	0.087	0.050	40.901	-0.001	-0.001	0.000	0.000	0.000	0.000
487	A	561	ASP	-1	-0.850	-0.914	39.195	0.005	0.005	0.000	0.000	0.000	0.000
488	A	562	PHE	0	0.005	0.001	37.597	-0.001	-0.001	0.000	0.000	0.000	0.000
489	A	563	GLU	-1	-0.878	-0.938	40.499	0.015	0.015	0.000	0.000	0.000	0.000
490	A	564	ASN	0	-0.081	-0.050	43.565	-0.002	-0.002	0.000	0.000	0.000	0.000
491	A	565	GLN	0	-0.040	-0.034	36.622	0.001	0.001	0.000	0.000	0.000	0.000
492	A	566	LEU	0	-0.031	-0.003	41.886	-0.001	-0.001	0.000	0.000	0.000	0.000
493	A	567	LYS	1	0.871	0.919	43.267	-0.008	-0.008	0.000	0.000	0.000	0.000
494	A	568	ASN	0	-0.016	0.008	44.523	0.000	0.000	0.000	0.000	0.000	0.000
495	A	569	THR	0	-0.057	-0.021	41.768	-0.002	-0.002	0.000	0.000	0.000	0.000
496	A	570	ALA	0	0.003	0.002	43.480	0.001	0.001	0.000	0.000	0.000	0.000
497	A	571	ASN	0	0.018	0.022	39.782	0.002	0.002	0.000	0.000	0.000	0.000
498	A	572	LYS	1	0.862	0.907	39.678	-0.019	-0.019	0.000	0.000	0.000	0.000
499	A	573	ASP	-1	-0.784	-0.897	39.279	0.009	0.009	0.000	0.000	0.000	0.000
500	A	574	ILE	0	0.025	0.032	34.175	-0.001	-0.001	0.000	0.000	0.000	0.000
501	A	575	MET	0	-0.047	-0.048	33.524	0.001	0.001	0.000	0.000	0.000	0.000
502	A	576	ASN	0	0.029	0.012	35.158	-0.003	-0.003	0.000	0.000	0.000	0.000
503	A	577	CYS	0	-0.036	-0.004	35.178	0.000	0.000	0.000	0.000	0.000	0.000
504	A	578	ILE	0	-0.007	0.001	33.603	0.001	0.001	0.000	0.000	0.000	0.000
505	A	579	ILE	0	-0.003	-0.011	29.254	0.003	0.003	0.000	0.000	0.000	0.000
506	A	580	LYS	1	0.867	0.923	31.875	-0.005	-0.005	0.000	0.000	0.000	0.000
507	A	581	ARG	1	0.787	0.861	28.919	0.019	0.019	0.000	0.000	0.000	0.000
508	A	582	ASN	0	-0.062	-0.036	29.681	0.003	0.003	0.000	0.000	0.000	0.000
509	A	583	MET	0	-0.034	0.045	31.320	0.002	0.002	0.000	0.000	0.000	0.000
510	A	584	ASN	0	-0.015	-0.016	30.652	0.006	0.006	0.000	0.000	0.000	0.000
511	A	585	ILE	0	-0.014	0.003	30.679	-0.001	-0.001	0.000	0.000	0.000	0.000
512	A	586	LEU	0	0.006	0.005	30.097	0.005	0.005	0.000	0.000	0.000	0.000
513	A	587	VAL	0	-0.033	-0.013	29.874	-0.004	-0.004	0.000	0.000	0.000	0.000
514	A	588	LYS	1	0.939	0.969	31.204	-0.066	-0.066	0.000	0.000	0.000	0.000
515	A	589	VAL	0	0.040	0.011	31.501	-0.002	-0.002	0.000	0.000	0.000	0.000
516	A	590	ILE	0	-0.033	0.007	34.642	-0.001	-0.001	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:18:PHE)