FMO DATABASE

FMODB ID: 1668Z

Calculation Name: 1S58-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1S58

Chain ID: A

ChEMBL ID:

UniProt ID: Q9PZT0

Base Structure: X-ray

Registration Date: 2023-09-27

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	523
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-9811704.583724
FMO2-HF: Nuclear repulsion	9607932.183159
FMO2-HF: Total energy	-203772.400565
FMO2-MP2: Total energy	-204371.871165

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:19:ASN)

Summations of interaction energy for fragment #1(A:19: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.
-7.524	-4.748	0.204	-1.097	-1.882	0.002

Interaction energy analysis for fragmet #1(A:19:ASN)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.011 / q_NPA : -0.023

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	21	VAL	0	-0.002	-0.001	2.909	-2.819	-0.365	0.201	-0.955	-1.699	0.003
4	A	22	LYS	1	0.981	1.003	3.735	-1.596	-1.274	0.003	-0.142	-0.183	-0.001
5	A	23	SER	0	0.002	0.013	6.208	0.629	0.629	0.000	0.000	0.000	0.000
6	A	24	MET	0	-0.042	-0.044	7.918	-0.116	-0.116	0.000	0.000	0.000	0.000
7	A	25	TRP	0	0.053	0.062	11.346	0.114	0.114	0.000	0.000	0.000	0.000
8	A	26	SER	0	-0.059	-0.049	14.624	-0.015	-0.015	0.000	0.000	0.000	0.000
9	A	27	GLU	-1	-0.836	-0.939	16.994	-0.536	-0.536	0.000	0.000	0.000	0.000
10	A	28	GLY	0	-0.014	0.022	20.657	-0.042	-0.042	0.000	0.000	0.000	0.000
11	A	29	ALA	0	0.048	-0.013	23.340	0.023	0.023	0.000	0.000	0.000	0.000
12	A	30	THR	0	-0.060	-0.011	24.957	-0.007	-0.007	0.000	0.000	0.000	0.000
13	A	31	PHE	0	0.003	-0.010	27.125	0.019	0.019	0.000	0.000	0.000	0.000
14	A	32	SER	0	-0.034	-0.065	30.079	-0.001	-0.001	0.000	0.000	0.000	0.000
15	A	33	ALA	0	0.022	-0.002	32.021	0.009	0.009	0.000	0.000	0.000	0.000
16	A	34	ASN	0	0.007	0.013	34.259	0.010	0.010	0.000	0.000	0.000	0.000
17	A	35	SER	0	-0.131	-0.062	31.797	0.005	0.005	0.000	0.000	0.000	0.000
18	A	36	VAL	0	0.042	0.072	28.631	-0.003	-0.003	0.000	0.000	0.000	0.000
19	A	37	THR	0	-0.003	-0.013	24.728	0.009	0.009	0.000	0.000	0.000	0.000
20	A	38	CYS	0	-0.037	0.009	26.139	-0.019	-0.019	0.000	0.000	0.000	0.000
21	A	39	THR	0	0.062	0.034	21.083	0.022	0.022	0.000	0.000	0.000	0.000
22	A	40	PHE	0	0.070	0.033	22.201	-0.014	-0.014	0.000	0.000	0.000	0.000
23	A	41	SER	0	0.001	-0.007	18.611	-0.015	-0.015	0.000	0.000	0.000	0.000
24	A	42	ARG	0	0.025	0.097	20.539	0.055	0.055	0.000	0.000	0.000	0.000
25	A	43	GLN	0	-0.015	-0.006	18.502	0.010	0.010	0.000	0.000	0.000	0.000
26	A	44	PHE	0	-0.015	0.001	19.472	0.070	0.070	0.000	0.000	0.000	0.000
27	A	45	LEU	0	0.038	-0.010	21.669	-0.039	-0.039	0.000	0.000	0.000	0.000
28	A	46	ILE	0	-0.128	0.000	22.162	0.041	0.041	0.000	0.000	0.000	0.000
29	A	47	PRO	0	0.045	-0.018	24.700	-0.009	-0.009	0.000	0.000	0.000	0.000
30	A	48	TYR	0	-0.085	-0.110	26.916	-0.012	-0.012	0.000	0.000	0.000	0.000
31	A	49	ASP	-1	-0.892	-0.934	28.977	-0.147	-0.147	0.000	0.000	0.000	0.000
32	A	50	PRO	0	0.030	0.025	32.199	0.006	0.006	0.000	0.000	0.000	0.000
33	A	51	GLU	-1	-0.906	-0.947	33.869	-0.091	-0.091	0.000	0.000	0.000	0.000
34	A	52	HIS	1	0.897	0.935	31.596	0.110	0.110	0.000	0.000	0.000	0.000
35	A	53	HIS	0	0.050	0.027	35.479	0.012	0.012	0.000	0.000	0.000	0.000
36	A	54	TYR	0	-0.045	-0.032	33.746	0.008	0.008	0.000	0.000	0.000	0.000
37	A	55	LYS	1	0.877	0.923	38.496	0.124	0.124	0.000	0.000	0.000	0.000
38	A	56	VAL	0	0.043	0.067	41.610	0.002	0.002	0.000	0.000	0.000	0.000
39	A	57	PHE	0	0.003	-0.021	43.725	-0.008	-0.008	0.000	0.000	0.000	0.000
40	A	58	SER	0	0.039	0.006	46.200	0.004	0.004	0.000	0.000	0.000	0.000
41	A	59	PRO	0	-0.076	-0.019	48.525	0.003	0.003	0.000	0.000	0.000	0.000
42	A	60	ALA	0	-0.030	0.000	51.273	0.002	0.002	0.000	0.000	0.000	0.000
43	A	61	ALA	0	0.058	0.042	54.155	0.001	0.001	0.000	0.000	0.000	0.000
44	A	62	SER	0	-0.007	0.009	52.112	0.001	0.001	0.000	0.000	0.000	0.000
45	A	63	SER	0	0.029	0.010	54.218	-0.002	-0.002	0.000	0.000	0.000	0.000
46	A	64	CYS	0	-0.094	-0.019	57.802	-0.001	-0.001	0.000	0.000	0.000	0.000
47	A	65	HIS	0	0.037	0.021	59.020	0.001	0.001	0.000	0.000	0.000	0.000
48	A	66	ASN	0	-0.032	-0.065	59.951	-0.001	-0.001	0.000	0.000	0.000	0.000
49	A	67	ALA	0	-0.027	-0.026	60.991	-0.003	-0.003	0.000	0.000	0.000	0.000
50	A	68	SER	0	0.004	0.018	63.280	0.002	0.002	0.000	0.000	0.000	0.000
51	A	69	GLY	0	0.033	0.000	64.053	0.000	0.000	0.000	0.000	0.000	0.000
52	A	70	LYS	1	0.886	0.941	61.300	0.077	0.077	0.000	0.000	0.000	0.000
53	A	71	GLU	-1	-0.883	-0.945	58.548	-0.091	-0.091	0.000	0.000	0.000	0.000
54	A	72	ALA	0	0.041	0.025	56.138	0.002	0.002	0.000	0.000	0.000	0.000
55	A	73	LYS	1	0.956	1.001	53.674	0.086	0.086	0.000	0.000	0.000	0.000
56	A	74	VAL	0	-0.057	-0.042	55.207	0.001	0.001	0.000	0.000	0.000	0.000
57	A	75	CYS	0	0.013	0.004	55.883	0.003	0.003	0.000	0.000	0.000	0.000
58	A	76	THR	0	-0.025	-0.018	55.355	0.002	0.002	0.000	0.000	0.000	0.000
59	A	77	ILE	0	0.012	0.037	53.018	0.004	0.004	0.000	0.000	0.000	0.000
60	A	78	THR	0	-0.045	-0.054	53.887	0.002	0.002	0.000	0.000	0.000	0.000
61	A	79	PRO	0	-0.049	0.016	54.012	-0.003	-0.003	0.000	0.000	0.000	0.000
62	A	80	ILE	0	0.026	-0.017	48.618	0.000	0.000	0.000	0.000	0.000	0.000
63	A	81	MET	0	0.031	0.016	47.044	0.000	0.000	0.000	0.000	0.000	0.000
64	A	82	GLY	0	0.020	-0.006	43.915	-0.005	-0.005	0.000	0.000	0.000	0.000
65	A	83	TYR	0	-0.042	-0.011	40.094	0.007	0.007	0.000	0.000	0.000	0.000
66	A	84	SER	0	0.031	0.035	37.973	-0.004	-0.004	0.000	0.000	0.000	0.000
67	A	85	THR	0	-0.053	-0.009	33.432	0.001	0.001	0.000	0.000	0.000	0.000
68	A	86	PRO	0	-0.029	-0.002	31.469	-0.008	-0.008	0.000	0.000	0.000	0.000
69	A	87	TRP	0	-0.073	-0.018	25.646	-0.028	-0.028	0.000	0.000	0.000	0.000
70	A	88	ARG	1	0.805	1.034	23.650	0.392	0.392	0.000	0.000	0.000	0.000
71	A	89	TYR	0	-0.040	-0.004	27.772	-0.009	-0.009	0.000	0.000	0.000	0.000
72	A	90	LEU	0	-0.029	-0.027	23.554	-0.019	-0.019	0.000	0.000	0.000	0.000
73	A	91	ASP	-1	-0.652	-0.838	28.219	-0.236	-0.236	0.000	0.000	0.000	0.000
74	A	92	PHE	0	0.008	-0.038	25.932	-0.024	-0.024	0.000	0.000	0.000	0.000
75	A	93	ASN	0	-0.238	-0.066	29.458	0.009	0.009	0.000	0.000	0.000	0.000
76	A	94	ALA	0	0.156	0.056	31.851	0.016	0.016	0.000	0.000	0.000	0.000
77	A	95	LEU	0	-0.133	-0.050	32.075	-0.012	-0.012	0.000	0.000	0.000	0.000
78	A	96	ASN	0	0.074	0.019	32.467	-0.027	-0.027	0.000	0.000	0.000	0.000
79	A	97	LEU	0	0.037	-0.007	27.706	-0.005	-0.005	0.000	0.000	0.000	0.000
80	A	98	PHE	0	-0.090	-0.032	26.444	-0.017	-0.017	0.000	0.000	0.000	0.000
81	A	99	PHE	0	0.018	0.007	28.057	-0.012	-0.012	0.000	0.000	0.000	0.000
82	A	100	SER	0	0.119	0.017	28.288	0.003	0.003	0.000	0.000	0.000	0.000
83	A	101	PRO	0	-0.018	-0.016	30.943	0.002	0.002	0.000	0.000	0.000	0.000
84	A	102	LEU	0	0.099	0.068	31.758	0.015	0.015	0.000	0.000	0.000	0.000
85	A	103	GLU	-1	-0.928	-0.973	27.988	-0.392	-0.392	0.000	0.000	0.000	0.000
86	A	104	PHE	0	0.077	0.050	32.450	0.021	0.021	0.000	0.000	0.000	0.000
87	A	105	GLN	0	-0.039	-0.035	34.820	0.023	0.023	0.000	0.000	0.000	0.000
88	A	106	HIS	0	0.006	0.031	33.668	0.023	0.023	0.000	0.000	0.000	0.000
89	A	107	LEU	0	-0.026	-0.013	35.036	0.016	0.016	0.000	0.000	0.000	0.000
90	A	108	ILE	0	-0.031	-0.003	36.551	0.016	0.016	0.000	0.000	0.000	0.000
91	A	109	GLU	-1	-0.987	-1.002	39.028	-0.185	-0.185	0.000	0.000	0.000	0.000
92	A	110	ASN	0	-0.071	-0.073	37.560	0.022	0.022	0.000	0.000	0.000	0.000
93	A	111	TYR	0	0.019	0.012	34.759	0.008	0.008	0.000	0.000	0.000	0.000
94	A	112	GLY	0	0.068	0.041	40.213	-0.002	-0.002	0.000	0.000	0.000	0.000
95	A	113	SER	0	-0.104	-0.074	40.293	0.011	0.011	0.000	0.000	0.000	0.000
96	A	114	ILE	0	0.057	0.050	35.260	-0.006	-0.006	0.000	0.000	0.000	0.000
97	A	115	ALA	0	0.041	-0.006	36.210	0.012	0.012	0.000	0.000	0.000	0.000
98	A	116	PRO	0	-0.016	0.040	32.846	-0.008	-0.008	0.000	0.000	0.000	0.000
99	A	117	ASP	-1	-0.932	-0.980	30.499	-0.130	-0.130	0.000	0.000	0.000	0.000
100	A	118	ALA	0	0.020	0.010	28.074	0.019	0.019	0.000	0.000	0.000	0.000
101	A	119	LEU	0	-0.028	0.037	25.385	-0.016	-0.016	0.000	0.000	0.000	0.000
102	A	120	THR	0	-0.025	-0.049	20.872	0.013	0.013	0.000	0.000	0.000	0.000
103	A	121	VAL	0	0.045	0.026	20.924	-0.030	-0.030	0.000	0.000	0.000	0.000
104	A	122	THR	0	-0.002	-0.005	14.897	0.050	0.050	0.000	0.000	0.000	0.000
105	A	123	ILE	0	-0.016	0.006	15.638	-0.060	-0.060	0.000	0.000	0.000	0.000
106	A	124	SER	0	0.035	0.005	12.607	-0.054	-0.054	0.000	0.000	0.000	0.000
107	A	125	GLU	-1	-0.868	-0.964	9.883	-2.246	-2.246	0.000	0.000	0.000	0.000
108	A	126	ILE	0	-0.029	0.050	12.522	0.178	0.178	0.000	0.000	0.000	0.000
109	A	127	ALA	0	-0.001	-0.009	13.854	-0.077	-0.077	0.000	0.000	0.000	0.000
110	A	128	VAL	0	-0.069	-0.040	16.594	0.032	0.032	0.000	0.000	0.000	0.000
111	A	129	LYS	1	0.801	0.908	17.117	0.716	0.716	0.000	0.000	0.000	0.000
112	A	130	ASP	-1	-0.805	-0.945	20.226	-0.265	-0.265	0.000	0.000	0.000	0.000
113	A	131	VAL	0	-0.055	-0.042	23.685	-0.030	-0.030	0.000	0.000	0.000	0.000
114	A	132	THR	0	-0.009	0.002	26.549	0.027	0.027	0.000	0.000	0.000	0.000
115	A	133	ASP	-1	-0.935	-0.985	29.209	-0.198	-0.198	0.000	0.000	0.000	0.000
116	A	134	LYS	1	0.941	0.992	29.399	0.261	0.261	0.000	0.000	0.000	0.000
117	A	135	THR	0	-0.002	0.012	33.074	0.005	0.005	0.000	0.000	0.000	0.000
118	A	136	GLY	0	0.022	-0.004	36.165	0.011	0.011	0.000	0.000	0.000	0.000
119	A	137	GLY	0	-0.047	-0.030	36.684	-0.004	-0.004	0.000	0.000	0.000	0.000
120	A	138	GLY	0	0.037	-0.003	34.213	-0.007	-0.007	0.000	0.000	0.000	0.000
121	A	139	VAL	0	-0.024	0.002	29.108	0.011	0.011	0.000	0.000	0.000	0.000
122	A	140	GLN	0	0.010	0.002	26.039	-0.029	-0.029	0.000	0.000	0.000	0.000
123	A	141	VAL	0	-0.004	0.012	22.555	0.014	0.014	0.000	0.000	0.000	0.000
124	A	142	THR	0	0.018	0.016	21.093	-0.023	-0.023	0.000	0.000	0.000	0.000
125	A	143	ASP	-1	-0.873	-0.944	16.002	-0.758	-0.758	0.000	0.000	0.000	0.000
126	A	144	SER	0	-0.004	0.020	18.120	0.064	0.064	0.000	0.000	0.000	0.000
127	A	145	ALA	0	0.073	0.048	15.284	-0.011	-0.011	0.000	0.000	0.000	0.000
128	A	146	THR	0	-0.036	-0.032	16.692	0.027	0.027	0.000	0.000	0.000	0.000
129	A	147	GLY	0	0.011	0.031	19.023	0.028	0.028	0.000	0.000	0.000	0.000
130	A	148	ARG	1	0.878	0.888	16.804	0.063	0.063	0.000	0.000	0.000	0.000
131	A	149	LEU	0	0.016	0.016	18.775	0.025	0.025	0.000	0.000	0.000	0.000
132	A	150	CYS	0	-0.098	-0.006	20.390	0.010	0.010	0.000	0.000	0.000	0.000
133	A	151	MET	0	0.045	0.010	19.575	-0.020	-0.020	0.000	0.000	0.000	0.000
134	A	152	LEU	0	0.020	0.003	22.599	0.034	0.034	0.000	0.000	0.000	0.000
135	A	153	VAL	0	-0.007	0.001	23.473	-0.021	-0.021	0.000	0.000	0.000	0.000
136	A	154	ASP	-1	-0.825	-0.915	26.304	-0.089	-0.089	0.000	0.000	0.000	0.000
137	A	155	HIS	0	-0.027	-0.015	25.055	0.018	0.018	0.000	0.000	0.000	0.000
138	A	156	GLU	-1	-0.957	-0.988	30.244	-0.020	-0.020	0.000	0.000	0.000	0.000
139	A	157	TYR	0	-0.109	-0.072	33.113	0.006	0.006	0.000	0.000	0.000	0.000
140	A	158	LYS	1	0.923	0.990	33.175	0.045	0.045	0.000	0.000	0.000	0.000
141	A	159	TYR	0	-0.032	-0.024	31.717	-0.003	-0.003	0.000	0.000	0.000	0.000
142	A	160	PRO	0	0.068	0.038	35.914	-0.006	-0.006	0.000	0.000	0.000	0.000
143	A	161	TYR	0	0.073	0.067	32.638	-0.007	-0.007	0.000	0.000	0.000	0.000
144	A	162	VAL	0	0.069	0.006	34.744	-0.001	-0.001	0.000	0.000	0.000	0.000
145	A	163	LEU	0	-0.027	-0.019	31.298	0.005	0.005	0.000	0.000	0.000	0.000
146	A	164	GLY	0	0.057	0.059	35.297	-0.006	-0.006	0.000	0.000	0.000	0.000
147	A	165	GLN	0	-0.069	-0.043	37.874	0.001	0.001	0.000	0.000	0.000	0.000
148	A	166	GLY	0	0.013	0.001	39.687	-0.004	-0.004	0.000	0.000	0.000	0.000
149	A	167	GLN	0	0.078	0.046	33.457	-0.009	-0.009	0.000	0.000	0.000	0.000
150	A	168	ASP	-1	-0.930	-0.929	37.779	-0.195	-0.195	0.000	0.000	0.000	0.000
151	A	169	THR	0	-0.073	-0.084	34.605	-0.003	-0.003	0.000	0.000	0.000	0.000
152	A	170	LEU	0	0.029	0.012	31.509	-0.002	-0.002	0.000	0.000	0.000	0.000
153	A	171	ALA	0	-0.023	-0.017	28.553	-0.018	-0.018	0.000	0.000	0.000	0.000
154	A	172	PRO	0	-0.032	-0.012	27.055	0.015	0.015	0.000	0.000	0.000	0.000
155	A	173	GLU	-1	-0.929	-0.954	28.302	-0.317	-0.317	0.000	0.000	0.000	0.000
156	A	174	LEU	0	-0.036	-0.022	28.651	0.002	0.002	0.000	0.000	0.000	0.000
157	A	175	PRO	0	0.039	-0.061	23.972	-0.028	-0.028	0.000	0.000	0.000	0.000
158	A	176	ILE	0	-0.128	-0.053	22.547	0.007	0.007	0.000	0.000	0.000	0.000
159	A	177	TRP	0	0.034	-0.004	24.405	0.044	0.044	0.000	0.000	0.000	0.000
160	A	178	VAL	0	-0.036	-0.005	23.859	0.007	0.007	0.000	0.000	0.000	0.000
161	A	179	TYR	0	0.130	0.077	24.818	0.043	0.043	0.000	0.000	0.000	0.000
162	A	180	PHE	0	-0.035	-0.062	25.491	-0.030	-0.030	0.000	0.000	0.000	0.000
163	A	181	PRO	0	-0.052	-0.020	25.681	0.028	0.028	0.000	0.000	0.000	0.000
164	A	182	PRO	0	0.114	0.047	28.796	0.006	0.006	0.000	0.000	0.000	0.000
165	A	183	GLN	0	0.040	-0.008	29.805	-0.006	-0.006	0.000	0.000	0.000	0.000
166	A	184	TYR	0	-0.156	-0.159	32.511	0.012	0.012	0.000	0.000	0.000	0.000
167	A	185	ALA	0	0.063	-0.013	34.236	0.007	0.007	0.000	0.000	0.000	0.000
168	A	186	TYR	0	-0.073	-0.021	37.992	-0.003	-0.003	0.000	0.000	0.000	0.000
169	A	187	LEU	0	-0.009	-0.012	40.439	0.002	0.002	0.000	0.000	0.000	0.000
170	A	188	THR	0	-0.056	0.025	44.161	0.001	0.001	0.000	0.000	0.000	0.000
171	A	189	VAL	0	-0.003	-0.007	45.698	-0.002	-0.002	0.000	0.000	0.000	0.000
172	A	190	GLY	0	0.082	0.033	49.413	0.002	0.002	0.000	0.000	0.000	0.000
173	A	191	ASP	-1	-0.848	-0.896	52.469	-0.044	-0.044	0.000	0.000	0.000	0.000
174	A	192	VAL	0	-0.020	-0.018	54.383	-0.005	-0.005	0.000	0.000	0.000	0.000
175	A	193	ASN	0	-0.020	-0.009	57.002	0.004	0.004	0.000	0.000	0.000	0.000
176	A	194	THR	0	-0.001	0.000	59.465	-0.003	-0.003	0.000	0.000	0.000	0.000
177	A	195	GLN	0	-0.018	-0.027	60.909	0.002	0.002	0.000	0.000	0.000	0.000
178	A	196	GLY	0	0.034	0.028	60.853	-0.002	-0.002	0.000	0.000	0.000	0.000
179	A	197	ILE	0	-0.026	0.000	61.996	0.001	0.001	0.000	0.000	0.000	0.000
180	A	198	SER	0	0.003	-0.019	65.207	0.002	0.002	0.000	0.000	0.000	0.000
181	A	199	GLY	0	0.051	0.034	66.236	0.001	0.001	0.000	0.000	0.000	0.000
182	A	200	ASP	-1	-0.875	-0.946	59.959	-0.064	-0.064	0.000	0.000	0.000	0.000
183	A	201	SER	0	-0.059	-0.019	59.196	0.002	0.002	0.000	0.000	0.000	0.000
184	A	202	LYS	1	1.006	1.011	55.727	0.050	0.050	0.000	0.000	0.000	0.000
185	A	203	LYS	1	0.877	0.926	50.708	0.070	0.070	0.000	0.000	0.000	0.000
186	A	204	LEU	0	-0.002	-0.013	51.995	-0.002	-0.002	0.000	0.000	0.000	0.000
187	A	205	ALA	0	-0.021	-0.027	49.053	-0.002	-0.002	0.000	0.000	0.000	0.000
188	A	206	SER	0	0.057	0.053	50.904	0.003	0.003	0.000	0.000	0.000	0.000
189	A	207	GLU	-1	-0.871	-0.942	50.709	-0.029	-0.029	0.000	0.000	0.000	0.000
190	A	208	GLU	-1	-0.959	-0.953	49.924	-0.043	-0.043	0.000	0.000	0.000	0.000
191	A	209	SER	0	-0.145	-0.135	47.817	-0.006	-0.006	0.000	0.000	0.000	0.000
192	A	210	ALA	0	0.009	-0.012	43.047	0.002	0.002	0.000	0.000	0.000	0.000
193	A	211	PHE	0	-0.010	0.007	39.853	-0.007	-0.007	0.000	0.000	0.000	0.000
194	A	212	TYR	0	0.016	-0.005	37.452	0.005	0.005	0.000	0.000	0.000	0.000
195	A	213	VAL	0	0.036	0.001	35.944	-0.009	-0.009	0.000	0.000	0.000	0.000
196	A	214	LEU	0	0.035	0.012	30.108	0.006	0.006	0.000	0.000	0.000	0.000
197	A	215	GLU	-1	-0.831	-0.910	30.553	-0.113	-0.113	0.000	0.000	0.000	0.000
198	A	216	HIS	0	-0.051	-0.001	31.607	0.011	0.011	0.000	0.000	0.000	0.000
199	A	217	SER	0	-0.011	-0.053	30.628	0.000	0.000	0.000	0.000	0.000	0.000
200	A	218	SER	0	-0.023	0.008	26.808	-0.015	-0.015	0.000	0.000	0.000	0.000
201	A	219	PHE	0	0.029	0.037	24.030	-0.006	-0.006	0.000	0.000	0.000	0.000
202	A	220	GLN	0	-0.019	-0.004	17.953	0.010	0.010	0.000	0.000	0.000	0.000
203	A	221	LEU	0	-0.002	-0.016	19.543	-0.034	-0.034	0.000	0.000	0.000	0.000
204	A	222	LEU	0	0.062	-0.006	14.579	-0.012	-0.012	0.000	0.000	0.000	0.000
205	A	223	GLY	0	-0.029	-0.003	15.054	-0.024	-0.024	0.000	0.000	0.000	0.000
206	A	224	THR	0	0.064	-0.004	12.275	-0.002	-0.002	0.000	0.000	0.000	0.000
207	A	225	GLY	0	-0.022	0.011	9.484	0.069	0.069	0.000	0.000	0.000	0.000
208	A	226	GLY	0	-0.045	-0.016	9.809	-0.142	-0.142	0.000	0.000	0.000	0.000
209	A	227	THR	0	-0.010	0.001	11.274	-0.193	-0.193	0.000	0.000	0.000	0.000
210	A	228	ALA	0	-0.021	-0.007	13.103	0.140	0.140	0.000	0.000	0.000	0.000
211	A	229	THR	0	-0.014	-0.019	16.241	-0.093	-0.093	0.000	0.000	0.000	0.000
212	A	230	MET	0	-0.031	0.019	18.527	0.054	0.054	0.000	0.000	0.000	0.000
213	A	231	SER	0	0.058	0.001	21.895	-0.052	-0.052	0.000	0.000	0.000	0.000
214	A	232	TYR	0	-0.034	-0.009	24.558	0.035	0.035	0.000	0.000	0.000	0.000
215	A	233	LYS	1	0.921	0.947	28.142	0.096	0.096	0.000	0.000	0.000	0.000
216	A	234	PHE	0	0.001	0.006	30.233	0.010	0.010	0.000	0.000	0.000	0.000
217	A	235	PRO	0	0.032	0.007	33.585	0.006	0.006	0.000	0.000	0.000	0.000
218	A	236	PRO	0	-0.079	-0.024	36.414	-0.007	-0.007	0.000	0.000	0.000	0.000
219	A	237	VAL	0	0.071	0.005	37.787	-0.002	-0.002	0.000	0.000	0.000	0.000
220	A	238	PRO	0	-0.068	-0.019	40.746	-0.003	-0.003	0.000	0.000	0.000	0.000
221	A	239	PRO	0	0.060	0.033	40.515	-0.005	-0.005	0.000	0.000	0.000	0.000
222	A	240	GLU	-1	-0.859	-0.944	40.902	-0.125	-0.125	0.000	0.000	0.000	0.000
223	A	241	ASN	0	-0.027	-0.023	42.138	-0.009	-0.009	0.000	0.000	0.000	0.000
224	A	242	LEU	0	0.053	0.022	39.152	-0.004	-0.004	0.000	0.000	0.000	0.000
225	A	243	GLU	-1	-0.913	-0.971	43.695	-0.122	-0.122	0.000	0.000	0.000	0.000
226	A	244	GLY	0	0.066	0.014	46.976	0.002	0.002	0.000	0.000	0.000	0.000
227	A	245	CYS	0	-0.089	-0.065	50.432	0.003	0.003	0.000	0.000	0.000	0.000
228	A	246	SER	0	-0.047	-0.010	53.898	0.003	0.003	0.000	0.000	0.000	0.000
229	A	247	GLN	0	-0.031	-0.046	56.171	0.005	0.005	0.000	0.000	0.000	0.000
230	A	248	HIS	0	0.063	0.005	58.117	-0.005	-0.005	0.000	0.000	0.000	0.000
231	A	249	PHE	0	0.025	0.009	59.438	0.002	0.002	0.000	0.000	0.000	0.000
232	A	250	TYR	0	-0.157	-0.157	60.742	0.003	0.003	0.000	0.000	0.000	0.000
233	A	251	GLU	-1	-0.913	-0.978	63.034	-0.070	-0.070	0.000	0.000	0.000	0.000
234	A	252	MET	0	-0.080	-0.018	59.414	0.000	0.000	0.000	0.000	0.000	0.000
235	A	253	TYR	0	0.001	-0.013	64.155	0.000	0.000	0.000	0.000	0.000	0.000
236	A	254	ASN	0	0.054	0.027	67.792	-0.002	-0.002	0.000	0.000	0.000	0.000
237	A	255	PRO	0	0.014	0.027	67.639	0.001	0.001	0.000	0.000	0.000	0.000
238	A	256	LEU	0	-0.008	-0.010	70.322	0.000	0.000	0.000	0.000	0.000	0.000
239	A	257	TYR	0	-0.034	-0.037	73.383	0.002	0.002	0.000	0.000	0.000	0.000
240	A	258	GLY	0	0.026	0.026	74.996	-0.001	-0.001	0.000	0.000	0.000	0.000
241	A	259	SER	0	0.013	0.020	73.724	0.002	0.002	0.000	0.000	0.000	0.000
242	A	260	ARG	1	0.911	0.944	74.138	0.037	0.037	0.000	0.000	0.000	0.000
243	A	261	LEU	0	-0.009	-0.029	77.641	0.001	0.001	0.000	0.000	0.000	0.000
244	A	262	GLY	0	0.053	0.060	78.645	0.000	0.000	0.000	0.000	0.000	0.000
245	A	263	VAL	0	-0.032	-0.052	78.876	0.002	0.002	0.000	0.000	0.000	0.000
246	A	264	PRO	0	-0.052	0.003	81.441	-0.001	-0.001	0.000	0.000	0.000	0.000
247	A	265	ASP	-1	-0.751	-0.870	84.233	-0.033	-0.033	0.000	0.000	0.000	0.000
248	A	266	THR	0	-0.082	-0.042	84.956	0.000	0.000	0.000	0.000	0.000	0.000
249	A	267	LEU	0	0.055	0.028	86.334	0.000	0.000	0.000	0.000	0.000	0.000
250	A	268	GLY	0	-0.015	-0.001	88.287	0.000	0.000	0.000	0.000	0.000	0.000
251	A	269	GLY	0	-0.024	-0.023	91.021	0.001	0.001	0.000	0.000	0.000	0.000
252	A	270	ASP	-1	-0.951	-0.977	85.936	-0.032	-0.032	0.000	0.000	0.000	0.000
253	A	271	PRO	0	-0.040	-0.015	88.090	0.000	0.000	0.000	0.000	0.000	0.000
254	A	272	LYS	1	0.912	0.950	81.600	0.034	0.034	0.000	0.000	0.000	0.000
255	A	273	PHE	0	-0.040	-0.022	81.347	0.001	0.001	0.000	0.000	0.000	0.000
256	A	274	ARG	1	0.950	0.984	81.394	0.032	0.032	0.000	0.000	0.000	0.000
257	A	275	SER	0	0.002	-0.039	77.671	-0.001	-0.001	0.000	0.000	0.000	0.000
258	A	276	LEU	0	-0.055	-0.006	79.119	0.001	0.001	0.000	0.000	0.000	0.000
259	A	277	THR	0	0.041	0.034	77.807	-0.001	-0.001	0.000	0.000	0.000	0.000
260	A	278	HIS	0	-0.055	-0.034	74.622	0.000	0.000	0.000	0.000	0.000	0.000
261	A	279	GLU	-1	-1.018	-1.029	75.204	-0.048	-0.048	0.000	0.000	0.000	0.000
262	A	280	ASP	-1	-0.710	-0.853	76.146	-0.044	-0.044	0.000	0.000	0.000	0.000
263	A	281	HIS	0	0.021	0.005	71.026	0.000	0.000	0.000	0.000	0.000	0.000
264	A	282	ALA	0	-0.038	0.005	71.624	-0.001	-0.001	0.000	0.000	0.000	0.000
265	A	283	ILE	0	-0.083	-0.038	72.903	0.000	0.000	0.000	0.000	0.000	0.000
266	A	284	GLN	0	0.039	0.030	69.968	0.000	0.000	0.000	0.000	0.000	0.000
267	A	285	PRO	0	-0.005	-0.001	70.397	-0.001	-0.001	0.000	0.000	0.000	0.000
268	A	286	GLN	0	0.021	0.044	65.407	-0.003	-0.003	0.000	0.000	0.000	0.000
269	A	287	ASN	0	-0.045	-0.036	64.708	0.003	0.003	0.000	0.000	0.000	0.000
270	A	288	PHE	0	-0.035	-0.006	61.977	0.001	0.001	0.000	0.000	0.000	0.000
271	A	289	MET	0	-0.010	-0.020	62.572	0.001	0.001	0.000	0.000	0.000	0.000
272	A	290	PRO	0	-0.020	0.008	59.636	0.000	0.000	0.000	0.000	0.000	0.000
273	A	291	GLY	0	0.047	-0.021	59.083	0.002	0.002	0.000	0.000	0.000	0.000
274	A	292	PRO	0	-0.072	-0.043	56.963	-0.003	-0.003	0.000	0.000	0.000	0.000
275	A	293	LEU	0	0.013	0.018	57.579	-0.004	-0.004	0.000	0.000	0.000	0.000
276	A	294	VAL	0	0.010	0.014	58.141	0.003	0.003	0.000	0.000	0.000	0.000
277	A	295	ASN	0	-0.089	0.001	57.759	-0.003	-0.003	0.000	0.000	0.000	0.000
278	A	296	SER	0	0.062	0.017	58.250	0.000	0.000	0.000	0.000	0.000	0.000
279	A	297	VAL	0	0.071	0.031	59.188	0.000	0.000	0.000	0.000	0.000	0.000
280	A	298	SER	0	-0.043	-0.019	59.810	-0.002	-0.002	0.000	0.000	0.000	0.000
281	A	299	THR	0	0.071	0.029	57.612	0.001	0.001	0.000	0.000	0.000	0.000
282	A	300	LYS	1	0.903	0.968	60.396	0.081	0.081	0.000	0.000	0.000	0.000
283	A	314	THR	0	0.044	0.008	55.871	0.000	0.000	0.000	0.000	0.000	0.000
284	A	315	GLY	0	-0.034	-0.028	57.057	0.001	0.001	0.000	0.000	0.000	0.000
285	A	316	LEU	0	0.011	0.010	53.920	0.000	0.000	0.000	0.000	0.000	0.000
286	A	317	SER	0	-0.137	-0.156	56.408	0.000	0.000	0.000	0.000	0.000	0.000
287	A	318	THR	0	-0.061	-0.033	55.422	0.000	0.000	0.000	0.000	0.000	0.000
288	A	319	GLY	0	0.065	0.044	56.786	0.003	0.003	0.000	0.000	0.000	0.000
289	A	320	THR	0	-0.050	-0.038	57.469	-0.002	-0.002	0.000	0.000	0.000	0.000
290	A	321	SER	0	0.005	-0.005	59.084	0.002	0.002	0.000	0.000	0.000	0.000
291	A	322	GLN	0	0.018	0.000	61.510	0.001	0.001	0.000	0.000	0.000	0.000
292	A	323	ASN	0	0.008	0.016	62.644	-0.001	-0.001	0.000	0.000	0.000	0.000
293	A	324	THR	0	-0.009	-0.006	60.631	-0.001	-0.001	0.000	0.000	0.000	0.000
294	A	325	ARG	1	0.951	0.989	57.670	0.063	0.063	0.000	0.000	0.000	0.000
295	A	326	ILE	0	-0.001	-0.013	56.710	-0.001	-0.001	0.000	0.000	0.000	0.000
296	A	327	SER	0	0.051	0.019	51.863	-0.002	-0.002	0.000	0.000	0.000	0.000
297	A	328	LEU	0	0.032	0.045	50.992	0.003	0.003	0.000	0.000	0.000	0.000
298	A	329	ARG	1	0.919	0.959	49.915	0.091	0.091	0.000	0.000	0.000	0.000
299	A	330	PRO	0	0.022	0.028	46.918	0.004	0.004	0.000	0.000	0.000	0.000
300	A	331	GLY	0	0.039	0.017	50.139	0.001	0.001	0.000	0.000	0.000	0.000
301	A	332	PRO	0	0.037	0.032	50.781	-0.005	-0.005	0.000	0.000	0.000	0.000
302	A	333	VAL	0	-0.007	-0.004	47.246	0.000	0.000	0.000	0.000	0.000	0.000
303	A	334	SER	0	-0.036	-0.009	50.325	-0.002	-0.002	0.000	0.000	0.000	0.000
304	A	335	GLN	0	0.097	0.042	53.530	0.006	0.006	0.000	0.000	0.000	0.000
305	A	336	PRO	0	-0.017	0.009	51.926	-0.005	-0.005	0.000	0.000	0.000	0.000
306	A	337	TYR	0	-0.006	-0.036	46.415	0.001	0.001	0.000	0.000	0.000	0.000
307	A	338	HIS	0	0.078	0.052	51.234	0.000	0.000	0.000	0.000	0.000	0.000
308	A	339	HIS	0	0.022	0.024	53.442	0.004	0.004	0.000	0.000	0.000	0.000
309	A	340	TRP	0	0.025	0.057	54.453	0.006	0.006	0.000	0.000	0.000	0.000
310	A	341	ASP	-1	-1.031	-1.007	57.502	-0.084	-0.084	0.000	0.000	0.000	0.000
311	A	342	THR	0	0.021	-0.050	60.617	0.002	0.002	0.000	0.000	0.000	0.000
312	A	343	ASP	-1	-0.860	-0.898	59.620	-0.094	-0.094	0.000	0.000	0.000	0.000
313	A	344	LYS	1	0.862	0.916	59.249	0.082	0.082	0.000	0.000	0.000	0.000
314	A	345	TYR	0	0.037	0.000	52.296	0.003	0.003	0.000	0.000	0.000	0.000
315	A	346	VAL	0	-0.030	0.000	56.618	0.000	0.000	0.000	0.000	0.000	0.000
316	A	347	THR	0	0.011	-0.035	53.526	-0.005	-0.005	0.000	0.000	0.000	0.000
317	A	348	GLY	0	-0.046	-0.028	55.868	0.000	0.000	0.000	0.000	0.000	0.000
318	A	349	ILE	0	0.050	0.057	56.917	0.001	0.001	0.000	0.000	0.000	0.000
319	A	350	ASN	0	0.079	0.059	54.434	-0.002	-0.002	0.000	0.000	0.000	0.000
320	A	351	ALA	0	0.027	-0.002	51.669	-0.003	-0.003	0.000	0.000	0.000	0.000
321	A	352	ILE	0	0.004	-0.006	44.893	0.002	0.002	0.000	0.000	0.000	0.000
322	A	353	SER	0	-0.022	-0.015	46.913	-0.001	-0.001	0.000	0.000	0.000	0.000
323	A	354	HIS	0	-0.019	-0.014	40.411	-0.002	-0.002	0.000	0.000	0.000	0.000
324	A	355	GLY	0	0.062	0.031	41.929	-0.006	-0.006	0.000	0.000	0.000	0.000
325	A	356	GLN	0	-0.039	-0.019	42.906	-0.006	-0.006	0.000	0.000	0.000	0.000
326	A	357	THR	0	0.005	-0.012	44.599	-0.001	-0.001	0.000	0.000	0.000	0.000
327	A	358	THR	0	0.042	0.058	43.676	0.003	0.003	0.000	0.000	0.000	0.000
328	A	359	TYR	0	0.061	0.002	43.774	-0.006	-0.006	0.000	0.000	0.000	0.000
329	A	360	GLY	0	-0.092	-0.059	41.006	-0.002	-0.002	0.000	0.000	0.000	0.000
330	A	361	ASN	0	-0.065	-0.030	41.705	-0.011	-0.011	0.000	0.000	0.000	0.000
331	A	362	ALA	0	0.060	0.031	41.584	0.004	0.004	0.000	0.000	0.000	0.000
332	A	363	GLU	-1	-0.920	-0.955	43.682	-0.151	-0.151	0.000	0.000	0.000	0.000
333	A	364	ASP	-1	-0.947	-0.983	47.091	-0.151	-0.151	0.000	0.000	0.000	0.000
334	A	365	LYS	1	0.806	0.894	48.427	0.124	0.124	0.000	0.000	0.000	0.000
335	A	366	GLU	-1	-0.805	-0.896	48.466	-0.149	-0.149	0.000	0.000	0.000	0.000
336	A	367	TYR	0	-0.064	-0.026	51.155	0.002	0.002	0.000	0.000	0.000	0.000
337	A	368	GLN	0	0.001	-0.032	51.736	-0.005	-0.005	0.000	0.000	0.000	0.000
338	A	369	GLN	0	-0.031	0.019	48.235	-0.004	-0.004	0.000	0.000	0.000	0.000
339	A	370	GLY	0	0.103	0.040	46.060	-0.001	-0.001	0.000	0.000	0.000	0.000
340	A	371	VAL	0	-0.058	-0.002	45.942	-0.002	-0.002	0.000	0.000	0.000	0.000
341	A	372	GLY	0	-0.043	-0.048	46.203	0.001	0.001	0.000	0.000	0.000	0.000
342	A	373	ARG	1	0.974	0.990	46.314	0.131	0.131	0.000	0.000	0.000	0.000
343	A	374	PHE	0	0.055	-0.011	48.712	0.008	0.008	0.000	0.000	0.000	0.000
344	A	375	PRO	0	-0.083	-0.008	50.400	0.000	0.000	0.000	0.000	0.000	0.000
345	A	376	ASN	0	0.070	0.039	51.673	0.002	0.002	0.000	0.000	0.000	0.000
346	A	377	GLU	-1	-0.824	-0.968	51.357	-0.105	-0.105	0.000	0.000	0.000	0.000
347	A	378	LYS	1	0.954	0.989	54.806	0.099	0.099	0.000	0.000	0.000	0.000
348	A	379	GLU	-1	-0.886	-0.948	55.389	-0.095	-0.095	0.000	0.000	0.000	0.000
349	A	380	GLN	0	-0.050	0.065	56.363	0.007	0.007	0.000	0.000	0.000	0.000
350	A	381	LEU	0	0.027	0.027	58.941	0.002	0.002	0.000	0.000	0.000	0.000
351	A	382	LYS	1	0.873	0.960	55.895	0.082	0.082	0.000	0.000	0.000	0.000
352	A	383	GLN	0	0.033	0.041	56.643	0.001	0.001	0.000	0.000	0.000	0.000
353	A	384	LEU	0	0.033	0.010	59.248	0.003	0.003	0.000	0.000	0.000	0.000
354	A	385	GLN	0	-0.089	-0.049	61.647	-0.001	-0.001	0.000	0.000	0.000	0.000
355	A	386	GLY	0	0.024	0.012	64.581	0.001	0.001	0.000	0.000	0.000	0.000
356	A	387	LEU	0	-0.042	-0.016	64.602	0.000	0.000	0.000	0.000	0.000	0.000
357	A	388	ASN	0	0.028	0.017	68.618	0.000	0.000	0.000	0.000	0.000	0.000
358	A	389	MET	0	-0.060	-0.016	69.900	0.001	0.001	0.000	0.000	0.000	0.000
359	A	390	HIS	0	-0.002	-0.025	73.065	0.001	0.001	0.000	0.000	0.000	0.000
360	A	391	THR	0	0.036	0.003	76.618	0.000	0.000	0.000	0.000	0.000	0.000
361	A	392	TYR	0	0.160	0.076	78.119	0.000	0.000	0.000	0.000	0.000	0.000
362	A	393	PHE	0	-0.065	-0.018	79.711	0.001	0.001	0.000	0.000	0.000	0.000
363	A	394	PRO	0	-0.098	-0.005	82.025	0.000	0.000	0.000	0.000	0.000	0.000
364	A	395	ASN	0	0.019	-0.001	84.802	0.002	0.002	0.000	0.000	0.000	0.000
365	A	396	LYS	1	0.939	0.958	86.641	0.032	0.032	0.000	0.000	0.000	0.000
366	A	397	GLY	0	0.045	0.029	82.327	-0.001	-0.001	0.000	0.000	0.000	0.000
367	A	398	THR	0	-0.033	-0.006	82.002	-0.001	-0.001	0.000	0.000	0.000	0.000
368	A	399	GLN	0	-0.035	-0.036	81.013	-0.001	-0.001	0.000	0.000	0.000	0.000
369	A	400	GLN	0	-0.015	-0.003	76.265	-0.001	-0.001	0.000	0.000	0.000	0.000
370	A	401	TYR	0	0.067	0.031	73.433	0.001	0.001	0.000	0.000	0.000	0.000
371	A	402	THR	0	-0.048	-0.030	69.738	-0.001	-0.001	0.000	0.000	0.000	0.000
372	A	403	ASP	-1	-0.878	-0.935	67.653	-0.056	-0.056	0.000	0.000	0.000	0.000
373	A	404	GLN	0	0.011	-0.004	64.334	0.000	0.000	0.000	0.000	0.000	0.000
374	A	405	ILE	0	-0.015	-0.012	63.117	-0.003	-0.003	0.000	0.000	0.000	0.000
375	A	406	GLU	-1	-0.892	-0.931	63.119	-0.059	-0.059	0.000	0.000	0.000	0.000
376	A	407	ARG	1	0.844	0.913	61.213	0.068	0.068	0.000	0.000	0.000	0.000
377	A	408	PRO	0	0.039	0.015	62.264	-0.002	-0.002	0.000	0.000	0.000	0.000
378	A	409	LEU	0	-0.050	-0.034	57.806	-0.001	-0.001	0.000	0.000	0.000	0.000
379	A	410	MET	0	-0.010	0.049	61.465	0.002	0.002	0.000	0.000	0.000	0.000
380	A	411	VAL	0	-0.007	-0.026	62.313	-0.002	-0.002	0.000	0.000	0.000	0.000
381	A	412	GLY	0	0.049	0.027	61.499	0.002	0.002	0.000	0.000	0.000	0.000
382	A	413	SER	0	-0.043	-0.036	58.161	-0.001	-0.001	0.000	0.000	0.000	0.000
383	A	414	VAL	0	0.108	0.057	56.832	0.000	0.000	0.000	0.000	0.000	0.000
384	A	415	TRP	0	-0.098	-0.046	52.036	0.002	0.002	0.000	0.000	0.000	0.000
385	A	416	ASN	0	-0.021	-0.014	51.112	-0.004	-0.004	0.000	0.000	0.000	0.000
386	A	417	ARG	1	0.891	0.959	45.162	0.117	0.117	0.000	0.000	0.000	0.000
387	A	418	ARG	1	0.801	0.895	46.982	0.114	0.114	0.000	0.000	0.000	0.000
388	A	419	ALA	0	-0.044	-0.015	45.475	-0.003	-0.003	0.000	0.000	0.000	0.000
389	A	420	LEU	0	0.046	-0.001	38.814	-0.002	-0.002	0.000	0.000	0.000	0.000
390	A	421	HIS	0	0.024	0.011	40.340	0.006	0.006	0.000	0.000	0.000	0.000
391	A	422	TYR	0	-0.071	-0.013	30.838	0.003	0.003	0.000	0.000	0.000	0.000
392	A	423	GLU	-1	-0.871	-0.931	35.572	-0.255	-0.255	0.000	0.000	0.000	0.000
393	A	424	SER	0	0.025	-0.043	36.860	0.015	0.015	0.000	0.000	0.000	0.000
394	A	425	GLN	0	-0.066	0.027	36.556	-0.016	-0.016	0.000	0.000	0.000	0.000
395	A	426	LEU	0	0.071	0.010	32.106	0.008	0.008	0.000	0.000	0.000	0.000
396	A	427	TRP	0	0.020	-0.073	31.249	0.013	0.013	0.000	0.000	0.000	0.000
397	A	428	SER	0	-0.003	0.040	36.506	-0.005	-0.005	0.000	0.000	0.000	0.000
398	A	429	LYS	1	0.852	0.936	37.895	0.102	0.102	0.000	0.000	0.000	0.000
399	A	430	ILE	0	-0.026	0.031	39.440	0.000	0.000	0.000	0.000	0.000	0.000
400	A	431	PRO	0	-0.011	-0.012	42.204	-0.001	-0.001	0.000	0.000	0.000	0.000
401	A	432	ASN	0	0.028	0.008	41.163	-0.005	-0.005	0.000	0.000	0.000	0.000
402	A	433	LEU	0	-0.016	-0.018	45.197	0.003	0.003	0.000	0.000	0.000	0.000
403	A	434	ASP	-1	-0.854	-0.930	48.852	-0.047	-0.047	0.000	0.000	0.000	0.000
404	A	435	ASP	-1	-0.913	-0.948	50.912	-0.048	-0.048	0.000	0.000	0.000	0.000
405	A	436	SER	0	-0.036	-0.016	48.697	-0.004	-0.004	0.000	0.000	0.000	0.000
406	A	437	PHE	0	-0.010	-0.011	49.923	-0.005	-0.005	0.000	0.000	0.000	0.000
407	A	438	LYS	1	0.901	0.948	49.551	0.069	0.069	0.000	0.000	0.000	0.000
408	A	439	THR	0	0.037	0.029	45.146	-0.003	-0.003	0.000	0.000	0.000	0.000
409	A	440	GLN	0	0.003	-0.002	44.277	-0.006	-0.006	0.000	0.000	0.000	0.000
410	A	441	PHE	0	-0.003	-0.012	42.625	-0.002	-0.002	0.000	0.000	0.000	0.000
411	A	442	ALA	0	0.013	0.031	41.034	0.006	0.006	0.000	0.000	0.000	0.000
412	A	443	ALA	0	0.007	0.017	43.181	-0.001	-0.001	0.000	0.000	0.000	0.000
413	A	444	LEU	0	0.055	-0.036	41.349	0.002	0.002	0.000	0.000	0.000	0.000
414	A	445	GLY	0	0.009	0.005	42.861	-0.005	-0.005	0.000	0.000	0.000	0.000
415	A	446	GLY	0	0.034	0.021	39.072	-0.001	-0.001	0.000	0.000	0.000	0.000
416	A	447	TRP	0	-0.060	-0.044	36.912	0.007	0.007	0.000	0.000	0.000	0.000
417	A	448	GLY	0	-0.003	0.023	39.275	-0.005	-0.005	0.000	0.000	0.000	0.000
418	A	449	LEU	0	-0.023	-0.046	35.619	0.003	0.003	0.000	0.000	0.000	0.000
419	A	450	HIS	0	0.020	0.016	38.506	-0.010	-0.010	0.000	0.000	0.000	0.000
420	A	451	GLN	0	-0.039	-0.041	35.752	0.009	0.009	0.000	0.000	0.000	0.000
421	A	452	PRO	0	-0.010	0.003	34.037	0.001	0.001	0.000	0.000	0.000	0.000
422	A	453	PRO	0	-0.036	-0.002	29.043	0.007	0.007	0.000	0.000	0.000	0.000
423	A	454	PRO	0	0.007	0.040	28.948	-0.011	-0.011	0.000	0.000	0.000	0.000
424	A	455	GLN	0	-0.004	0.037	28.685	-0.017	-0.017	0.000	0.000	0.000	0.000
425	A	456	ILE	0	0.018	-0.004	23.544	0.010	0.010	0.000	0.000	0.000	0.000
426	A	457	PHE	0	-0.004	-0.013	26.124	-0.023	-0.023	0.000	0.000	0.000	0.000
427	A	458	LEU	0	-0.019	-0.045	21.602	-0.008	-0.008	0.000	0.000	0.000	0.000
428	A	459	LYS	1	0.913	0.979	24.841	0.120	0.120	0.000	0.000	0.000	0.000
429	A	460	ILE	0	0.046	0.042	22.928	-0.014	-0.014	0.000	0.000	0.000	0.000
430	A	461	LEU	0	-0.040	-0.032	23.787	0.028	0.028	0.000	0.000	0.000	0.000
431	A	462	PRO	0	-0.062	-0.047	25.457	-0.004	-0.004	0.000	0.000	0.000	0.000
432	A	463	GLN	0	0.064	0.073	23.897	0.001	0.001	0.000	0.000	0.000	0.000
433	A	464	SER	0	-0.017	-0.022	27.024	-0.005	-0.005	0.000	0.000	0.000	0.000
434	A	465	GLY	0	0.049	-0.013	29.639	0.000	0.000	0.000	0.000	0.000	0.000
435	A	466	PRO	0	-0.076	-0.052	32.045	-0.008	-0.008	0.000	0.000	0.000	0.000
436	A	467	ILE	0	0.045	0.035	32.912	-0.006	-0.006	0.000	0.000	0.000	0.000
437	A	468	GLY	0	0.025	0.010	35.652	0.006	0.006	0.000	0.000	0.000	0.000
438	A	469	GLY	0	-0.006	-0.001	38.100	-0.005	-0.005	0.000	0.000	0.000	0.000
439	A	470	ILE	0	-0.018	-0.014	36.901	0.003	0.003	0.000	0.000	0.000	0.000
440	A	471	LYS	1	0.945	0.963	39.535	0.051	0.051	0.000	0.000	0.000	0.000
441	A	472	SER	0	-0.012	0.013	41.147	0.004	0.004	0.000	0.000	0.000	0.000
442	A	473	MET	0	0.037	0.007	39.231	0.000	0.000	0.000	0.000	0.000	0.000
443	A	474	GLY	0	0.072	0.034	38.524	-0.006	-0.006	0.000	0.000	0.000	0.000
444	A	475	ILE	0	-0.051	-0.006	36.231	-0.004	-0.004	0.000	0.000	0.000	0.000
445	A	476	THR	0	-0.009	-0.010	34.432	-0.006	-0.006	0.000	0.000	0.000	0.000
446	A	477	THR	0	0.007	-0.005	29.729	0.013	0.013	0.000	0.000	0.000	0.000
447	A	478	LEU	0	0.044	0.134	27.829	-0.017	-0.017	0.000	0.000	0.000	0.000
448	A	479	VAL	0	0.049	0.030	27.445	-0.010	-0.010	0.000	0.000	0.000	0.000
449	A	480	GLN	0	-0.037	-0.025	23.444	0.006	0.006	0.000	0.000	0.000	0.000
450	A	481	TYR	0	-0.020	-0.027	23.015	0.001	0.001	0.000	0.000	0.000	0.000
451	A	482	ALA	0	0.004	-0.025	19.234	-0.029	-0.029	0.000	0.000	0.000	0.000
452	A	483	VAL	0	-0.017	-0.019	18.694	0.037	0.037	0.000	0.000	0.000	0.000
453	A	484	GLY	0	0.055	0.023	17.083	-0.078	-0.078	0.000	0.000	0.000	0.000
454	A	485	ILE	0	-0.011	0.010	14.305	0.050	0.050	0.000	0.000	0.000	0.000
455	A	486	MET	0	-0.048	-0.022	17.019	-0.027	-0.027	0.000	0.000	0.000	0.000
456	A	487	THR	0	0.069	0.021	17.265	-0.055	-0.055	0.000	0.000	0.000	0.000
457	A	488	VAL	0	-0.038	0.009	19.660	0.038	0.038	0.000	0.000	0.000	0.000
458	A	489	THR	0	0.041	0.004	21.174	-0.054	-0.054	0.000	0.000	0.000	0.000
459	A	490	MET	0	-0.090	-0.001	23.549	0.047	0.047	0.000	0.000	0.000	0.000
460	A	491	THR	0	0.048	-0.010	26.567	-0.006	-0.006	0.000	0.000	0.000	0.000
461	A	492	PHE	0	0.038	0.009	28.992	0.022	0.022	0.000	0.000	0.000	0.000
462	A	493	LYS	1	0.939	0.963	32.659	0.123	0.123	0.000	0.000	0.000	0.000
463	A	494	LEU	0	-0.046	-0.009	33.786	0.007	0.007	0.000	0.000	0.000	0.000
464	A	495	GLY	0	-0.005	0.005	36.781	0.008	0.008	0.000	0.000	0.000	0.000
465	A	496	PRO	0	0.024	0.013	39.600	-0.008	-0.008	0.000	0.000	0.000	0.000
466	A	497	ARG	1	0.914	0.965	41.797	0.147	0.147	0.000	0.000	0.000	0.000
467	A	498	LYS	1	0.874	0.947	44.091	0.113	0.113	0.000	0.000	0.000	0.000
468	A	499	ALA	0	0.036	0.031	47.715	-0.003	-0.003	0.000	0.000	0.000	0.000
469	A	500	THR	0	-0.051	-0.032	50.197	0.002	0.002	0.000	0.000	0.000	0.000
470	A	501	GLY	0	0.024	0.025	53.037	0.000	0.000	0.000	0.000	0.000	0.000
471	A	502	ARG	1	0.683	0.830	52.680	0.103	0.103	0.000	0.000	0.000	0.000
472	A	503	TRP	0	0.058	0.043	54.443	-0.004	-0.004	0.000	0.000	0.000	0.000
473	A	504	ASN	0	0.069	0.024	55.441	-0.002	-0.002	0.000	0.000	0.000	0.000
474	A	505	PRO	0	0.121	0.051	51.278	-0.002	-0.002	0.000	0.000	0.000	0.000
475	A	506	GLN	0	0.060	0.003	48.852	-0.007	-0.007	0.000	0.000	0.000	0.000
476	A	507	PRO	0	-0.051	-0.038	48.595	-0.003	-0.003	0.000	0.000	0.000	0.000
477	A	508	GLY	0	0.029	0.023	46.369	0.001	0.001	0.000	0.000	0.000	0.000
478	A	509	VAL	0	-0.025	-0.012	40.993	0.002	0.002	0.000	0.000	0.000	0.000
479	A	510	TYR	0	-0.008	-0.016	40.281	0.003	0.003	0.000	0.000	0.000	0.000
480	A	511	PRO	0	0.018	0.017	39.919	0.007	0.007	0.000	0.000	0.000	0.000
481	A	512	PRO	0	-0.014	0.002	42.748	0.001	0.001	0.000	0.000	0.000	0.000
482	A	513	HIS	0	0.049	0.006	44.865	-0.004	-0.004	0.000	0.000	0.000	0.000
483	A	514	ALA	0	0.061	0.032	46.632	0.009	0.009	0.000	0.000	0.000	0.000
484	A	515	ALA	0	0.015	-0.019	48.966	-0.004	-0.004	0.000	0.000	0.000	0.000
485	A	516	GLY	0	-0.041	-0.002	48.490	0.002	0.002	0.000	0.000	0.000	0.000
486	A	517	HIS	1	0.928	0.982	43.849	0.187	0.187	0.000	0.000	0.000	0.000
487	A	518	LEU	0	-0.013	-0.035	42.433	0.004	0.004	0.000	0.000	0.000	0.000
488	A	519	PRO	0	-0.019	0.016	40.570	-0.008	-0.008	0.000	0.000	0.000	0.000
489	A	520	TYR	0	-0.068	-0.046	35.694	-0.001	-0.001	0.000	0.000	0.000	0.000
490	A	521	VAL	0	0.016	0.008	36.107	-0.012	-0.012	0.000	0.000	0.000	0.000
491	A	522	LEU	0	-0.022	-0.025	34.009	0.001	0.001	0.000	0.000	0.000	0.000
492	A	523	TYR	0	-0.015	0.014	37.772	0.005	0.005	0.000	0.000	0.000	0.000
493	A	524	ASP	-1	-0.796	-0.901	40.746	-0.248	-0.248	0.000	0.000	0.000	0.000
494	A	525	PRO	0	0.031	0.009	40.588	0.012	0.012	0.000	0.000	0.000	0.000
495	A	526	THR	0	-0.033	0.004	43.082	0.013	0.013	0.000	0.000	0.000	0.000
496	A	527	ALA	0	-0.117	-0.028	45.414	0.008	0.008	0.000	0.000	0.000	0.000
497	A	528	THR	0	-0.036	-0.055	46.225	0.000	0.000	0.000	0.000	0.000	0.000
498	A	529	ASP	-1	-0.882	-0.917	47.203	-0.165	-0.165	0.000	0.000	0.000	0.000
499	A	530	ALA	0	-0.009	-0.004	49.084	0.005	0.005	0.000	0.000	0.000	0.000
500	A	531	LYS	1	0.873	0.928	52.177	0.135	0.135	0.000	0.000	0.000	0.000
501	A	532	GLN	0	-0.016	0.005	50.668	0.000	0.000	0.000	0.000	0.000	0.000
502	A	533	HIS	0	-0.026	-0.044	47.933	-0.006	-0.006	0.000	0.000	0.000	0.000
503	A	534	HIS	0	0.020	0.018	42.476	0.002	0.002	0.000	0.000	0.000	0.000
504	A	535	ARG	1	0.926	0.963	40.938	0.211	0.211	0.000	0.000	0.000	0.000
505	A	536	HIS	0	-0.002	0.012	39.503	0.000	0.000	0.000	0.000	0.000	0.000
506	A	537	GLY	0	0.048	0.033	37.421	-0.008	-0.008	0.000	0.000	0.000	0.000
507	A	538	TYR	0	-0.036	0.001	33.556	-0.010	-0.010	0.000	0.000	0.000	0.000
508	A	539	GLU	-1	-0.848	-0.936	37.025	-0.206	-0.206	0.000	0.000	0.000	0.000
509	A	540	LYS	1	0.932	0.978	37.715	0.231	0.231	0.000	0.000	0.000	0.000
510	A	541	PRO	0	-0.018	-0.027	39.673	0.003	0.003	0.000	0.000	0.000	0.000
511	A	542	GLU	-1	-0.876	-0.917	42.754	-0.181	-0.181	0.000	0.000	0.000	0.000
512	A	543	GLU	-1	-1.000	-0.981	45.594	-0.145	-0.145	0.000	0.000	0.000	0.000
513	A	544	LEU	0	-0.030	-0.018	41.421	-0.006	-0.006	0.000	0.000	0.000	0.000
514	A	545	TRP	0	-0.020	0.018	38.442	0.006	0.006	0.000	0.000	0.000	0.000
515	A	546	THR	0	0.015	0.005	41.848	0.000	0.000	0.000	0.000	0.000	0.000
516	A	547	ALA	0	0.018	0.064	42.442	-0.004	-0.004	0.000	0.000	0.000	0.000
517	A	548	LYS	1	0.912	0.943	43.456	0.118	0.118	0.000	0.000	0.000	0.000
518	A	549	SER	0	-0.002	0.023	44.477	0.005	0.005	0.000	0.000	0.000	0.000
519	A	550	ARG	1	0.893	0.968	43.348	0.152	0.152	0.000	0.000	0.000	0.000
520	A	551	VAL	0	-0.016	0.021	47.380	0.004	0.004	0.000	0.000	0.000	0.000
521	A	552	HIS	0	0.037	0.051	49.669	0.000	0.000	0.000	0.000	0.000	0.000
522	A	553	PRO	0	0.017	-0.006	52.003	-0.001	-0.001	0.000	0.000	0.000	0.000
523	A	554	LEU	0	0.014	0.031	54.628	0.003	0.003	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:19:ASN)