FMO DATABASE

FMODB ID: GNJZ1

Calculation Name: 3HXL-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3HXL

Chain ID: A

ChEMBL ID:

UniProt ID: Q24QE6

Base Structure: X-ray

Registration Date: 2023-06-19

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	425
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-6637885.251394
FMO2-HF: Nuclear repulsion	6478960.038522
FMO2-HF: Total energy	-158925.212872
FMO2-MP2: Total energy	-159396.86836

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:15:GLY)

Summations of interaction energy for fragment #1(A:15:GLY)

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.
0.348	2.149	-0.016	-0.946	-0.84	0.003

Interaction energy analysis for fragmet #1(A:15:GLY)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.036 / q_NPA : 0.019

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	17	TYR	0	-0.005	0.006	3.799	0.510	2.311	-0.016	-0.946	-0.840	0.003
4	A	18	ILE	0	0.011	0.003	6.449	0.053	0.053	0.000	0.000	0.000	0.000
5	A	19	ASN	0	-0.058	-0.020	9.911	0.278	0.278	0.000	0.000	0.000	0.000
6	A	20	PHE	0	0.037	0.007	13.250	-0.034	-0.034	0.000	0.000	0.000	0.000
7	A	21	LYS	1	0.964	0.974	16.809	0.467	0.467	0.000	0.000	0.000	0.000
8	A	22	SER	0	-0.002	0.003	20.156	-0.012	-0.012	0.000	0.000	0.000	0.000
9	A	23	GLU	-1	-0.925	-0.957	23.766	-0.323	-0.323	0.000	0.000	0.000	0.000
10	A	24	PRO	0	-0.034	-0.010	25.776	0.013	0.013	0.000	0.000	0.000	0.000
11	A	25	GLN	0	0.044	0.010	29.382	-0.002	-0.002	0.000	0.000	0.000	0.000
12	A	26	ALA	0	-0.007	-0.005	32.358	0.004	0.004	0.000	0.000	0.000	0.000
13	A	27	ALA	0	0.045	0.028	36.087	0.003	0.003	0.000	0.000	0.000	0.000
14	A	28	GLY	0	-0.002	0.015	38.627	0.005	0.005	0.000	0.000	0.000	0.000
15	A	29	THR	0	-0.034	-0.032	40.755	0.002	0.002	0.000	0.000	0.000	0.000
16	A	30	LEU	0	0.019	0.004	43.417	0.002	0.002	0.000	0.000	0.000	0.000
17	A	31	GLY	0	0.002	-0.004	47.173	-0.002	-0.002	0.000	0.000	0.000	0.000
18	A	32	GLU	-1	-0.993	-0.981	48.122	-0.080	-0.080	0.000	0.000	0.000	0.000
19	A	33	ARG	1	0.818	0.888	50.688	0.057	0.057	0.000	0.000	0.000	0.000
20	A	34	GLY	0	0.006	0.005	54.084	-0.002	-0.002	0.000	0.000	0.000	0.000
21	A	35	ILE	0	0.027	0.017	52.938	0.001	0.001	0.000	0.000	0.000	0.000
22	A	36	VAL	0	0.016	0.007	57.492	0.001	0.001	0.000	0.000	0.000	0.000
23	A	37	SER	0	-0.011	0.006	60.967	-0.001	-0.001	0.000	0.000	0.000	0.000
24	A	38	MET	0	-0.021	-0.013	62.746	0.002	0.002	0.000	0.000	0.000	0.000
25	A	39	PRO	0	-0.033	0.013	66.434	-0.001	-0.001	0.000	0.000	0.000	0.000
26	A	40	LEU	0	0.017	-0.011	68.556	0.002	0.002	0.000	0.000	0.000	0.000
27	A	41	ILE	0	-0.015	0.003	71.240	-0.001	-0.001	0.000	0.000	0.000	0.000
28	A	42	LEU	0	0.018	0.008	69.420	0.000	0.000	0.000	0.000	0.000	0.000
29	A	43	SER	0	0.007	-0.024	73.905	0.001	0.001	0.000	0.000	0.000	0.000
30	A	44	TRP	0	0.026	-0.001	70.405	0.001	0.001	0.000	0.000	0.000	0.000
31	A	45	GLY	0	0.043	0.034	68.557	0.000	0.000	0.000	0.000	0.000	0.000
32	A	46	GLU	-1	-0.870	-0.917	63.115	-0.054	-0.054	0.000	0.000	0.000	0.000
33	A	47	PRO	0	-0.032	-0.014	66.930	0.000	0.000	0.000	0.000	0.000	0.000
34	A	48	GLY	0	-0.017	-0.011	66.757	-0.001	-0.001	0.000	0.000	0.000	0.000
35	A	49	LYS	1	0.829	0.894	60.545	0.054	0.054	0.000	0.000	0.000	0.000
36	A	50	MET	0	-0.046	0.003	59.354	0.002	0.002	0.000	0.000	0.000	0.000
37	A	51	ILE	0	0.000	0.005	59.936	-0.002	-0.002	0.000	0.000	0.000	0.000
38	A	52	THR	0	0.007	0.013	55.412	0.001	0.001	0.000	0.000	0.000	0.000
39	A	53	ILE	0	-0.065	-0.030	58.779	0.000	0.000	0.000	0.000	0.000	0.000
40	A	54	GLU	-1	-0.786	-0.863	54.662	-0.069	-0.069	0.000	0.000	0.000	0.000
41	A	55	ALA	0	0.010	-0.004	57.918	0.002	0.002	0.000	0.000	0.000	0.000
42	A	56	GLY	0	-0.049	-0.028	58.718	-0.001	-0.001	0.000	0.000	0.000	0.000
43	A	57	ASP	-1	-0.847	-0.928	58.029	-0.062	-0.062	0.000	0.000	0.000	0.000
44	A	58	ASP	-1	-0.869	-0.933	60.576	-0.047	-0.047	0.000	0.000	0.000	0.000
45	A	59	VAL	0	-0.037	-0.032	62.852	-0.001	-0.001	0.000	0.000	0.000	0.000
46	A	60	PHE	0	-0.007	0.008	65.195	0.001	0.001	0.000	0.000	0.000	0.000
47	A	61	PRO	0	-0.020	-0.013	63.161	0.001	0.001	0.000	0.000	0.000	0.000
48	A	62	LYS	1	0.819	0.914	58.790	0.060	0.060	0.000	0.000	0.000	0.000
49	A	63	LEU	0	-0.011	-0.032	65.149	0.001	0.001	0.000	0.000	0.000	0.000
50	A	64	GLY	0	-0.009	0.019	68.393	0.001	0.001	0.000	0.000	0.000	0.000
51	A	65	TYR	0	0.010	-0.014	70.287	0.002	0.002	0.000	0.000	0.000	0.000
52	A	66	SER	0	0.044	0.014	69.850	-0.002	-0.002	0.000	0.000	0.000	0.000
53	A	67	ILE	0	0.008	-0.003	66.801	0.001	0.001	0.000	0.000	0.000	0.000
54	A	68	MET	0	-0.034	-0.027	69.534	0.001	0.001	0.000	0.000	0.000	0.000
55	A	69	ASP	-1	-0.808	-0.877	72.861	-0.037	-0.037	0.000	0.000	0.000	0.000
56	A	70	ALA	0	0.005	-0.013	74.471	-0.001	-0.001	0.000	0.000	0.000	0.000
57	A	71	GLN	0	0.003	-0.002	75.294	0.000	0.000	0.000	0.000	0.000	0.000
58	A	72	LEU	0	-0.023	-0.005	69.117	-0.001	-0.001	0.000	0.000	0.000	0.000
59	A	73	ARG	1	0.853	0.934	71.056	0.035	0.035	0.000	0.000	0.000	0.000
60	A	74	LEU	0	0.012	-0.009	71.149	0.000	0.000	0.000	0.000	0.000	0.000
61	A	75	ILE	0	0.028	0.015	65.887	-0.001	-0.001	0.000	0.000	0.000	0.000
62	A	76	ASN	0	0.003	0.001	66.844	-0.002	-0.002	0.000	0.000	0.000	0.000
63	A	77	GLU	-1	-0.770	-0.869	67.693	-0.039	-0.039	0.000	0.000	0.000	0.000
64	A	78	ALA	0	-0.002	-0.001	65.386	0.000	0.000	0.000	0.000	0.000	0.000
65	A	79	LEU	0	-0.018	-0.023	61.270	-0.001	-0.001	0.000	0.000	0.000	0.000
66	A	80	LYS	1	0.736	0.879	63.498	0.038	0.038	0.000	0.000	0.000	0.000
67	A	81	ARG	1	0.782	0.863	62.717	0.043	0.043	0.000	0.000	0.000	0.000
68	A	82	ALA	0	-0.022	0.014	60.155	-0.002	-0.002	0.000	0.000	0.000	0.000
69	A	83	LYS	1	0.843	0.911	55.490	0.058	0.058	0.000	0.000	0.000	0.000
70	A	84	THR	0	0.028	-0.003	55.434	-0.001	-0.001	0.000	0.000	0.000	0.000
71	A	85	LEU	0	-0.033	-0.008	57.920	0.001	0.001	0.000	0.000	0.000	0.000
72	A	86	LEU	0	-0.032	-0.011	56.606	-0.001	-0.001	0.000	0.000	0.000	0.000
73	A	87	LEU	0	0.031	0.009	60.714	0.002	0.002	0.000	0.000	0.000	0.000
74	A	88	TYR	0	0.052	0.023	63.674	-0.002	-0.002	0.000	0.000	0.000	0.000
75	A	89	ARG	1	0.783	0.903	65.842	0.043	0.043	0.000	0.000	0.000	0.000
76	A	90	LEU	0	-0.017	-0.020	69.058	0.000	0.000	0.000	0.000	0.000	0.000
77	A	91	ASN	0	-0.028	-0.019	71.289	0.000	0.000	0.000	0.000	0.000	0.000
78	A	92	ALA	0	0.042	0.005	72.492	-0.001	-0.001	0.000	0.000	0.000	0.000
79	A	93	GLY	0	-0.011	0.003	73.539	0.000	0.000	0.000	0.000	0.000	0.000
80	A	94	THR	0	-0.033	-0.018	76.980	0.000	0.000	0.000	0.000	0.000	0.000
81	A	95	LYS	1	0.831	0.900	72.082	0.042	0.042	0.000	0.000	0.000	0.000
82	A	96	ALA	0	0.023	0.039	77.953	0.001	0.001	0.000	0.000	0.000	0.000
83	A	97	ALA	0	0.001	-0.017	79.186	-0.001	-0.001	0.000	0.000	0.000	0.000
84	A	98	VAL	0	0.021	0.024	81.384	0.001	0.001	0.000	0.000	0.000	0.000
85	A	99	THR	0	-0.026	-0.022	82.679	-0.001	-0.001	0.000	0.000	0.000	0.000
86	A	100	VAL	0	-0.011	-0.002	84.512	0.001	0.001	0.000	0.000	0.000	0.000
87	A	101	GLY	0	0.010	0.009	85.255	0.000	0.000	0.000	0.000	0.000	0.000
88	A	102	ASN	0	-0.069	-0.049	83.646	0.000	0.000	0.000	0.000	0.000	0.000
89	A	103	LEU	0	0.003	0.013	78.204	-0.001	-0.001	0.000	0.000	0.000	0.000
90	A	104	THR	0	0.011	0.016	79.828	0.001	0.001	0.000	0.000	0.000	0.000
91	A	105	VAL	0	0.017	0.017	77.149	-0.001	-0.001	0.000	0.000	0.000	0.000
92	A	106	THR	0	-0.014	-0.014	76.177	0.001	0.001	0.000	0.000	0.000	0.000
93	A	107	ALA	0	0.050	0.036	75.244	-0.001	-0.001	0.000	0.000	0.000	0.000
94	A	108	LYS	1	0.911	0.968	65.236	0.050	0.050	0.000	0.000	0.000	0.000
95	A	109	TRP	0	-0.006	-0.005	65.731	-0.001	-0.001	0.000	0.000	0.000	0.000
96	A	110	GLY	0	0.025	0.013	72.399	0.001	0.001	0.000	0.000	0.000	0.000
97	A	111	GLY	0	0.042	0.001	74.780	-0.001	-0.001	0.000	0.000	0.000	0.000
98	A	112	ALA	0	-0.056	-0.039	77.329	0.000	0.000	0.000	0.000	0.000	0.000
99	A	113	ARG	1	0.773	0.875	74.683	0.037	0.037	0.000	0.000	0.000	0.000
100	A	114	GLY	0	0.016	-0.004	77.547	0.000	0.000	0.000	0.000	0.000	0.000
101	A	115	ASN	0	-0.078	-0.054	78.326	0.000	0.000	0.000	0.000	0.000	0.000
102	A	116	ASP	-1	-0.834	-0.884	78.980	-0.033	-0.033	0.000	0.000	0.000	0.000
103	A	117	ILE	0	-0.028	-0.006	75.798	0.000	0.000	0.000	0.000	0.000	0.000
104	A	118	THR	0	-0.051	-0.034	79.638	0.001	0.001	0.000	0.000	0.000	0.000
105	A	119	LEU	0	-0.015	0.012	79.643	-0.001	-0.001	0.000	0.000	0.000	0.000
106	A	120	VAL	0	0.014	0.004	81.021	0.001	0.001	0.000	0.000	0.000	0.000
107	A	121	ILE	0	-0.031	-0.002	81.281	-0.001	-0.001	0.000	0.000	0.000	0.000
108	A	122	GLN	0	-0.021	-0.022	82.834	0.001	0.001	0.000	0.000	0.000	0.000
109	A	123	GLU	-1	-0.937	-0.960	83.098	-0.027	-0.027	0.000	0.000	0.000	0.000
110	A	124	ASN	0	-0.075	-0.062	79.025	0.000	0.000	0.000	0.000	0.000	0.000
111	A	125	ILE	0	-0.014	-0.018	82.541	0.001	0.001	0.000	0.000	0.000	0.000
112	A	126	ASP	-1	-0.979	-0.980	80.222	-0.030	-0.030	0.000	0.000	0.000	0.000
113	A	127	ASP	-1	-0.841	-0.904	79.790	-0.031	-0.031	0.000	0.000	0.000	0.000
114	A	128	GLU	-1	-0.856	-0.924	82.380	-0.027	-0.027	0.000	0.000	0.000	0.000
115	A	129	THR	0	-0.174	-0.107	81.899	0.000	0.000	0.000	0.000	0.000	0.000
116	A	130	LYS	1	0.814	0.907	76.231	0.033	0.033	0.000	0.000	0.000	0.000
117	A	131	PHE	0	0.011	0.005	79.935	0.001	0.001	0.000	0.000	0.000	0.000
118	A	132	ASP	-1	-0.779	-0.852	78.527	-0.035	-0.035	0.000	0.000	0.000	0.000
119	A	133	VAL	0	-0.034	-0.028	77.100	0.001	0.001	0.000	0.000	0.000	0.000
120	A	134	SER	0	0.003	-0.028	76.641	-0.001	-0.001	0.000	0.000	0.000	0.000
121	A	135	THR	0	-0.060	-0.027	74.887	0.001	0.001	0.000	0.000	0.000	0.000
122	A	136	LEU	0	-0.024	-0.020	76.442	-0.001	-0.001	0.000	0.000	0.000	0.000
123	A	137	VAL	0	0.007	0.000	74.778	0.000	0.000	0.000	0.000	0.000	0.000
124	A	138	ASP	-1	-0.808	-0.883	77.953	-0.035	-0.035	0.000	0.000	0.000	0.000
125	A	139	GLY	0	-0.054	-0.026	80.597	0.000	0.000	0.000	0.000	0.000	0.000
126	A	140	ALA	0	-0.009	0.002	76.919	0.000	0.000	0.000	0.000	0.000	0.000
127	A	141	GLU	-1	-0.841	-0.905	75.766	-0.035	-0.035	0.000	0.000	0.000	0.000
128	A	142	LEU	0	-0.043	-0.023	71.997	-0.001	-0.001	0.000	0.000	0.000	0.000
129	A	143	ASP	-1	-0.828	-0.905	71.198	-0.043	-0.043	0.000	0.000	0.000	0.000
130	A	144	LYS	1	0.869	0.933	72.599	0.036	0.036	0.000	0.000	0.000	0.000
131	A	145	GLN	0	-0.061	-0.032	71.518	-0.001	-0.001	0.000	0.000	0.000	0.000
132	A	146	THR	0	-0.027	-0.025	73.964	0.001	0.001	0.000	0.000	0.000	0.000
133	A	147	VAL	0	-0.042	-0.012	73.830	-0.001	-0.001	0.000	0.000	0.000	0.000
134	A	148	SER	0	0.027	0.010	76.346	0.001	0.001	0.000	0.000	0.000	0.000
135	A	149	ASP	-1	-0.897	-0.959	76.869	-0.034	-0.034	0.000	0.000	0.000	0.000
136	A	150	ILE	0	0.018	-0.008	77.040	-0.001	-0.001	0.000	0.000	0.000	0.000
137	A	151	ALA	0	-0.045	-0.011	74.142	-0.001	-0.001	0.000	0.000	0.000	0.000
138	A	152	GLY	0	-0.048	-0.014	72.596	-0.001	-0.001	0.000	0.000	0.000	0.000
139	A	153	LEU	0	-0.030	-0.003	72.145	-0.001	-0.001	0.000	0.000	0.000	0.000
140	A	154	ALA	0	-0.001	0.001	68.032	-0.001	-0.001	0.000	0.000	0.000	0.000
141	A	155	ALA	0	-0.049	-0.024	68.358	0.001	0.001	0.000	0.000	0.000	0.000
142	A	156	ASN	0	0.048	0.017	68.354	-0.001	-0.001	0.000	0.000	0.000	0.000
143	A	157	ASP	-1	-0.915	-0.966	65.486	-0.051	-0.051	0.000	0.000	0.000	0.000
144	A	158	TRP	0	-0.040	-0.017	68.351	0.000	0.000	0.000	0.000	0.000	0.000
145	A	159	VAL	0	-0.015	-0.017	71.978	0.001	0.001	0.000	0.000	0.000	0.000
146	A	160	ILE	0	-0.036	-0.019	69.723	-0.001	-0.001	0.000	0.000	0.000	0.000
147	A	161	PHE	0	0.045	0.025	72.942	0.001	0.001	0.000	0.000	0.000	0.000
148	A	162	SER	0	-0.028	-0.019	74.418	-0.001	-0.001	0.000	0.000	0.000	0.000
149	A	163	GLY	0	0.050	0.027	76.899	0.001	0.001	0.000	0.000	0.000	0.000
150	A	164	THR	0	-0.043	-0.036	77.987	-0.001	-0.001	0.000	0.000	0.000	0.000
151	A	165	GLY	0	0.023	0.018	80.006	0.001	0.001	0.000	0.000	0.000	0.000
152	A	166	ALA	0	0.027	0.006	81.054	-0.001	-0.001	0.000	0.000	0.000	0.000
153	A	167	LEU	0	0.029	0.028	79.154	0.000	0.000	0.000	0.000	0.000	0.000
154	A	168	THR	0	-0.068	-0.040	83.525	0.001	0.001	0.000	0.000	0.000	0.000
155	A	169	GLU	-1	-0.786	-0.878	85.659	-0.028	-0.028	0.000	0.000	0.000	0.000
156	A	170	THR	0	-0.069	-0.056	85.139	0.001	0.001	0.000	0.000	0.000	0.000
157	A	171	ALA	0	0.056	0.036	86.375	0.000	0.000	0.000	0.000	0.000	0.000
158	A	172	GLY	0	0.009	-0.004	85.888	0.000	0.000	0.000	0.000	0.000	0.000
159	A	173	ALA	0	-0.067	-0.019	85.044	0.001	0.001	0.000	0.000	0.000	0.000
160	A	174	PRO	0	0.033	0.006	83.926	-0.001	-0.001	0.000	0.000	0.000	0.000
161	A	175	LEU	0	-0.050	-0.005	78.601	0.000	0.000	0.000	0.000	0.000	0.000
162	A	176	ILE	0	-0.008	-0.014	82.928	0.000	0.000	0.000	0.000	0.000	0.000
163	A	177	ASN	0	-0.033	-0.026	83.602	0.000	0.000	0.000	0.000	0.000	0.000
164	A	178	GLY	0	0.048	0.037	81.027	0.000	0.000	0.000	0.000	0.000	0.000
165	A	179	SER	0	-0.036	-0.028	80.298	0.001	0.001	0.000	0.000	0.000	0.000
166	A	180	ASP	-1	-0.724	-0.826	78.120	-0.037	-0.037	0.000	0.000	0.000	0.000
167	A	181	GLY	0	-0.029	-0.008	78.427	-0.001	-0.001	0.000	0.000	0.000	0.000
168	A	182	ALA	0	-0.002	-0.003	80.744	0.000	0.000	0.000	0.000	0.000	0.000
169	A	183	VAL	0	0.012	0.011	74.746	-0.001	-0.001	0.000	0.000	0.000	0.000
170	A	184	THR	0	0.024	0.012	75.225	0.001	0.001	0.000	0.000	0.000	0.000
171	A	185	ASN	0	0.034	-0.019	75.356	-0.001	-0.001	0.000	0.000	0.000	0.000
172	A	186	GLN	0	-0.035	-0.021	70.608	0.000	0.000	0.000	0.000	0.000	0.000
173	A	187	ALA	0	0.022	0.016	71.481	-0.001	-0.001	0.000	0.000	0.000	0.000
174	A	188	TYR	0	-0.001	-0.020	69.911	-0.002	-0.002	0.000	0.000	0.000	0.000
175	A	189	ILE	0	-0.032	-0.007	68.547	-0.001	-0.001	0.000	0.000	0.000	0.000
176	A	190	ASP	-1	-0.842	-0.925	66.830	-0.046	-0.046	0.000	0.000	0.000	0.000
177	A	191	TYR	0	-0.013	-0.030	63.872	-0.001	-0.001	0.000	0.000	0.000	0.000
178	A	192	LEU	0	-0.029	-0.013	63.979	-0.002	-0.002	0.000	0.000	0.000	0.000
179	A	193	ALA	0	0.019	0.016	62.669	-0.002	-0.002	0.000	0.000	0.000	0.000
180	A	194	ALA	0	-0.014	-0.007	60.635	-0.002	-0.002	0.000	0.000	0.000	0.000
181	A	195	VAL	0	-0.001	-0.015	59.292	-0.003	-0.003	0.000	0.000	0.000	0.000
182	A	196	GLU	-1	-0.813	-0.857	58.422	-0.057	-0.057	0.000	0.000	0.000	0.000
183	A	197	ILE	0	-0.047	-0.019	54.367	-0.002	-0.002	0.000	0.000	0.000	0.000
184	A	198	PHE	0	-0.023	-0.009	54.118	-0.003	-0.003	0.000	0.000	0.000	0.000
185	A	199	ASP	-1	-0.917	-0.934	50.505	-0.076	-0.076	0.000	0.000	0.000	0.000
186	A	200	PHE	0	-0.002	-0.030	53.911	0.001	0.001	0.000	0.000	0.000	0.000
187	A	201	ASN	0	-0.024	-0.005	54.544	0.000	0.000	0.000	0.000	0.000	0.000
188	A	202	THR	0	-0.034	-0.038	58.231	0.001	0.001	0.000	0.000	0.000	0.000
189	A	203	ILE	0	0.027	0.024	61.952	-0.001	-0.001	0.000	0.000	0.000	0.000
190	A	204	ALA	0	0.018	0.015	64.692	0.001	0.001	0.000	0.000	0.000	0.000
191	A	205	LEU	0	-0.002	-0.009	68.085	-0.001	-0.001	0.000	0.000	0.000	0.000
192	A	206	PRO	0	-0.035	-0.002	70.833	0.001	0.001	0.000	0.000	0.000	0.000
193	A	207	SER	0	-0.009	-0.022	73.836	0.001	0.001	0.000	0.000	0.000	0.000
194	A	208	THR	0	0.039	0.012	76.510	0.000	0.000	0.000	0.000	0.000	0.000
195	A	209	ASP	-1	-0.865	-0.918	77.636	-0.033	-0.033	0.000	0.000	0.000	0.000
196	A	210	ASP	-1	-0.792	-0.919	77.682	-0.031	-0.031	0.000	0.000	0.000	0.000
197	A	211	ALA	0	-0.034	-0.007	77.898	0.000	0.000	0.000	0.000	0.000	0.000
198	A	212	LEU	0	-0.028	-0.015	73.500	-0.001	-0.001	0.000	0.000	0.000	0.000
199	A	213	LYS	1	0.808	0.936	73.200	0.031	0.031	0.000	0.000	0.000	0.000
200	A	214	ALA	0	0.000	0.018	73.057	-0.001	-0.001	0.000	0.000	0.000	0.000
201	A	215	THR	0	-0.024	-0.019	70.412	-0.001	-0.001	0.000	0.000	0.000	0.000
202	A	216	PHE	0	0.044	0.003	68.260	-0.001	-0.001	0.000	0.000	0.000	0.000
203	A	217	THR	0	-0.026	-0.012	68.153	-0.001	-0.001	0.000	0.000	0.000	0.000
204	A	218	ALA	0	-0.031	-0.019	68.459	-0.001	-0.001	0.000	0.000	0.000	0.000
205	A	219	PHE	0	-0.005	-0.003	61.995	-0.001	-0.001	0.000	0.000	0.000	0.000
206	A	220	ALA	0	0.019	0.003	64.016	-0.002	-0.002	0.000	0.000	0.000	0.000
207	A	221	LYS	1	0.881	0.945	63.377	0.037	0.037	0.000	0.000	0.000	0.000
208	A	222	ARG	1	0.799	0.872	60.858	0.051	0.051	0.000	0.000	0.000	0.000
209	A	223	LEU	0	0.013	0.005	59.279	-0.002	-0.002	0.000	0.000	0.000	0.000
210	A	224	ARG	1	0.724	0.837	58.781	0.048	0.048	0.000	0.000	0.000	0.000
211	A	225	ASP	-1	-0.872	-0.923	58.956	-0.049	-0.049	0.000	0.000	0.000	0.000
212	A	226	ASP	-1	-0.907	-0.937	60.115	-0.046	-0.046	0.000	0.000	0.000	0.000
213	A	227	GLU	-1	-0.917	-0.939	56.658	-0.058	-0.058	0.000	0.000	0.000	0.000
214	A	228	GLY	0	-0.067	-0.011	54.769	-0.003	-0.003	0.000	0.000	0.000	0.000
215	A	229	LYS	1	0.827	0.899	54.164	0.065	0.065	0.000	0.000	0.000	0.000
216	A	230	LYS	1	0.789	0.887	55.620	0.056	0.056	0.000	0.000	0.000	0.000
217	A	231	ILE	0	0.013	0.026	57.151	-0.001	-0.001	0.000	0.000	0.000	0.000
218	A	232	GLN	0	-0.037	-0.027	59.842	0.001	0.001	0.000	0.000	0.000	0.000
219	A	233	VAL	0	-0.007	0.008	63.420	-0.001	-0.001	0.000	0.000	0.000	0.000
220	A	234	VAL	0	-0.015	-0.006	66.492	0.001	0.001	0.000	0.000	0.000	0.000
221	A	235	LEU	0	-0.004	-0.010	69.098	0.000	0.000	0.000	0.000	0.000	0.000
222	A	236	GLU	-1	-0.781	-0.885	72.656	-0.031	-0.031	0.000	0.000	0.000	0.000
223	A	237	ASN	0	-0.107	-0.086	76.143	0.001	0.001	0.000	0.000	0.000	0.000
224	A	238	TYR	0	0.041	0.003	74.693	0.000	0.000	0.000	0.000	0.000	0.000
225	A	239	PRO	0	0.062	0.024	75.562	-0.001	-0.001	0.000	0.000	0.000	0.000
226	A	240	ALA	0	-0.031	-0.014	76.230	0.000	0.000	0.000	0.000	0.000	0.000
227	A	241	ALA	0	-0.018	-0.004	72.044	0.000	0.000	0.000	0.000	0.000	0.000
228	A	242	ASP	-1	-0.759	-0.844	72.840	-0.033	-0.033	0.000	0.000	0.000	0.000
229	A	243	TYR	0	-0.069	-0.074	63.845	-0.001	-0.001	0.000	0.000	0.000	0.000
230	A	244	GLU	-1	-0.747	-0.858	64.097	-0.041	-0.041	0.000	0.000	0.000	0.000
231	A	245	GLY	0	-0.033	-0.020	64.556	-0.001	-0.001	0.000	0.000	0.000	0.000
232	A	246	VAL	0	-0.026	-0.016	65.469	-0.001	-0.001	0.000	0.000	0.000	0.000
233	A	247	ILE	0	0.014	0.015	65.797	0.001	0.001	0.000	0.000	0.000	0.000
234	A	248	SER	0	0.028	0.025	69.918	0.000	0.000	0.000	0.000	0.000	0.000
235	A	249	VAL	0	0.001	-0.001	72.472	0.001	0.001	0.000	0.000	0.000	0.000
236	A	250	LYS	1	0.811	0.895	74.927	0.029	0.029	0.000	0.000	0.000	0.000
237	A	251	ASN	0	-0.040	-0.030	78.291	0.000	0.000	0.000	0.000	0.000	0.000
238	A	252	GLY	0	0.042	0.015	77.697	-0.001	-0.001	0.000	0.000	0.000	0.000
239	A	253	VAL	0	-0.049	-0.017	75.734	0.001	0.001	0.000	0.000	0.000	0.000
240	A	254	VAL	0	-0.017	0.001	78.983	0.000	0.000	0.000	0.000	0.000	0.000
241	A	255	LEU	0	0.003	-0.002	75.405	0.000	0.000	0.000	0.000	0.000	0.000
242	A	256	ALA	0	0.020	0.005	77.357	0.001	0.001	0.000	0.000	0.000	0.000
243	A	257	ASP	-1	-0.849	-0.900	78.135	-0.032	-0.032	0.000	0.000	0.000	0.000
244	A	258	GLY	0	-0.018	-0.010	80.247	0.001	0.001	0.000	0.000	0.000	0.000
245	A	259	THR	0	-0.061	-0.048	78.559	0.001	0.001	0.000	0.000	0.000	0.000
246	A	260	ILE	0	-0.027	-0.005	80.663	0.000	0.000	0.000	0.000	0.000	0.000
247	A	261	LEU	0	-0.040	-0.004	75.170	0.000	0.000	0.000	0.000	0.000	0.000
248	A	262	THR	0	0.016	-0.026	79.208	0.000	0.000	0.000	0.000	0.000	0.000
249	A	263	ALA	0	0.042	0.020	77.595	-0.001	-0.001	0.000	0.000	0.000	0.000
250	A	264	ALA	0	0.047	0.014	75.879	-0.001	-0.001	0.000	0.000	0.000	0.000
251	A	265	GLN	0	0.048	0.033	74.651	-0.001	-0.001	0.000	0.000	0.000	0.000
252	A	266	ALA	0	0.023	0.020	73.480	-0.001	-0.001	0.000	0.000	0.000	0.000
253	A	267	THR	0	-0.037	-0.025	71.002	-0.001	-0.001	0.000	0.000	0.000	0.000
254	A	268	ALA	0	0.035	0.020	68.932	-0.001	-0.001	0.000	0.000	0.000	0.000
255	A	269	TRP	0	-0.008	-0.005	67.613	-0.001	-0.001	0.000	0.000	0.000	0.000
256	A	270	VAL	0	0.015	0.012	67.248	-0.001	-0.001	0.000	0.000	0.000	0.000
257	A	271	ALA	0	0.018	0.023	65.397	-0.001	-0.001	0.000	0.000	0.000	0.000
258	A	272	GLY	0	0.060	0.039	63.278	-0.002	-0.002	0.000	0.000	0.000	0.000
259	A	273	ALA	0	-0.004	-0.020	62.473	-0.002	-0.002	0.000	0.000	0.000	0.000
260	A	274	THR	0	-0.041	-0.033	62.397	-0.001	-0.001	0.000	0.000	0.000	0.000
261	A	275	ALA	0	-0.017	0.003	59.377	-0.001	-0.001	0.000	0.000	0.000	0.000
262	A	276	GLY	0	-0.012	-0.009	58.198	-0.003	-0.003	0.000	0.000	0.000	0.000
263	A	277	ALA	0	-0.046	0.004	58.324	-0.001	-0.001	0.000	0.000	0.000	0.000
264	A	278	ARG	1	0.897	0.915	53.976	0.055	0.055	0.000	0.000	0.000	0.000
265	A	279	VAL	0	0.012	-0.010	52.848	0.002	0.002	0.000	0.000	0.000	0.000
266	A	280	ASN	0	0.032	0.011	55.162	0.001	0.001	0.000	0.000	0.000	0.000
267	A	281	GLU	-1	-0.810	-0.864	57.307	-0.050	-0.050	0.000	0.000	0.000	0.000
268	A	282	SER	0	-0.020	-0.007	60.345	0.000	0.000	0.000	0.000	0.000	0.000
269	A	283	LEU	0	0.004	-0.009	63.901	0.000	0.000	0.000	0.000	0.000	0.000
270	A	284	THR	0	-0.043	-0.031	66.536	0.001	0.001	0.000	0.000	0.000	0.000
271	A	285	TYR	0	-0.048	-0.022	68.953	0.000	0.000	0.000	0.000	0.000	0.000
272	A	286	GLN	0	-0.006	0.027	63.704	0.000	0.000	0.000	0.000	0.000	0.000
273	A	287	GLY	0	0.013	0.000	69.453	0.001	0.001	0.000	0.000	0.000	0.000
274	A	288	TYR	0	-0.051	-0.054	70.175	-0.001	-0.001	0.000	0.000	0.000	0.000
275	A	289	ASP	-1	-0.752	-0.858	67.601	-0.041	-0.041	0.000	0.000	0.000	0.000
276	A	290	GLU	-1	-0.802	-0.892	70.776	-0.037	-0.037	0.000	0.000	0.000	0.000
277	A	291	ALA	0	-0.019	-0.005	73.795	0.001	0.001	0.000	0.000	0.000	0.000
278	A	292	VAL	0	-0.009	-0.017	76.348	0.000	0.000	0.000	0.000	0.000	0.000
279	A	293	ASP	-1	-0.800	-0.864	79.321	-0.025	-0.025	0.000	0.000	0.000	0.000
280	A	294	VAL	0	-0.044	-0.022	78.710	-0.001	-0.001	0.000	0.000	0.000	0.000
281	A	295	ALA	0	-0.040	0.016	81.133	0.001	0.001	0.000	0.000	0.000	0.000
282	A	296	PRO	0	0.012	-0.014	82.300	-0.001	-0.001	0.000	0.000	0.000	0.000
283	A	297	ARG	1	0.875	0.897	83.364	0.025	0.025	0.000	0.000	0.000	0.000
284	A	298	TYR	0	0.032	0.013	81.337	0.000	0.000	0.000	0.000	0.000	0.000
285	A	299	THR	0	0.010	-0.006	85.724	0.000	0.000	0.000	0.000	0.000	0.000
286	A	300	ASN	0	0.077	0.021	84.098	-0.001	-0.001	0.000	0.000	0.000	0.000
287	A	301	ALA	0	0.000	-0.002	84.565	0.000	0.000	0.000	0.000	0.000	0.000
288	A	302	GLN	0	0.012	0.003	85.527	0.000	0.000	0.000	0.000	0.000	0.000
289	A	303	ILE	0	0.041	0.037	79.791	0.000	0.000	0.000	0.000	0.000	0.000
290	A	304	ILE	0	0.014	0.007	80.653	-0.001	-0.001	0.000	0.000	0.000	0.000
291	A	305	ALA	0	-0.024	-0.013	81.038	0.000	0.000	0.000	0.000	0.000	0.000
292	A	306	ALA	0	0.027	0.015	80.035	0.000	0.000	0.000	0.000	0.000	0.000
293	A	307	LEU	0	-0.017	-0.004	75.312	-0.001	-0.001	0.000	0.000	0.000	0.000
294	A	308	GLN	0	-0.074	-0.026	76.662	0.000	0.000	0.000	0.000	0.000	0.000
295	A	309	ALA	0	-0.030	-0.013	78.301	0.000	0.000	0.000	0.000	0.000	0.000
296	A	310	GLY	0	0.018	0.010	74.671	-0.001	-0.001	0.000	0.000	0.000	0.000
297	A	311	GLU	-1	-0.848	-0.918	74.355	-0.030	-0.030	0.000	0.000	0.000	0.000
298	A	312	PHE	0	-0.008	0.008	68.836	0.000	0.000	0.000	0.000	0.000	0.000
299	A	313	LEU	0	-0.016	-0.017	73.967	0.000	0.000	0.000	0.000	0.000	0.000
300	A	314	PHE	0	0.011	-0.003	72.394	-0.001	-0.001	0.000	0.000	0.000	0.000
301	A	315	THR	0	-0.019	-0.047	76.964	0.001	0.001	0.000	0.000	0.000	0.000
302	A	316	ALA	0	-0.023	-0.003	78.313	-0.001	-0.001	0.000	0.000	0.000	0.000
303	A	317	SER	0	-0.017	-0.023	78.179	0.001	0.001	0.000	0.000	0.000	0.000
304	A	318	ASP	-1	-0.958	-0.975	78.212	-0.028	-0.028	0.000	0.000	0.000	0.000
305	A	319	ASN	0	-0.049	-0.026	79.090	0.000	0.000	0.000	0.000	0.000	0.000
306	A	320	GLN	0	0.012	0.029	74.031	-0.002	-0.002	0.000	0.000	0.000	0.000
307	A	321	ALA	0	0.012	0.015	75.978	0.001	0.001	0.000	0.000	0.000	0.000
308	A	322	LEU	0	0.016	0.001	73.368	-0.001	-0.001	0.000	0.000	0.000	0.000
309	A	323	VAL	0	-0.019	0.010	69.974	0.001	0.001	0.000	0.000	0.000	0.000
310	A	324	GLU	-1	-0.820	-0.891	72.976	-0.029	-0.029	0.000	0.000	0.000	0.000
311	A	325	GLN	0	0.017	-0.025	71.752	0.001	0.001	0.000	0.000	0.000	0.000
312	A	326	ASP	-1	-0.755	-0.848	65.438	-0.042	-0.042	0.000	0.000	0.000	0.000
313	A	327	ILE	0	-0.040	-0.025	67.876	-0.001	-0.001	0.000	0.000	0.000	0.000
314	A	328	ASN	0	-0.022	-0.022	66.133	0.001	0.001	0.000	0.000	0.000	0.000
315	A	329	THR	0	-0.019	-0.022	69.545	0.001	0.001	0.000	0.000	0.000	0.000
316	A	330	LEU	0	-0.093	-0.013	67.757	0.001	0.001	0.000	0.000	0.000	0.000
317	A	331	THR	0	-0.017	-0.026	71.269	0.001	0.001	0.000	0.000	0.000	0.000
318	A	332	SER	0	-0.078	-0.065	73.805	0.001	0.001	0.000	0.000	0.000	0.000
319	A	333	PHE	0	-0.062	-0.025	70.341	-0.001	-0.001	0.000	0.000	0.000	0.000
320	A	334	THR	0	-0.019	-0.018	69.098	0.001	0.001	0.000	0.000	0.000	0.000
321	A	335	ALA	0	-0.030	-0.023	68.988	0.000	0.000	0.000	0.000	0.000	0.000
322	A	336	ASP	-1	-0.930	-0.964	64.741	-0.035	-0.035	0.000	0.000	0.000	0.000
323	A	337	LYS	1	0.823	0.903	64.587	0.038	0.038	0.000	0.000	0.000	0.000
324	A	338	GLY	0	0.092	0.050	66.502	0.001	0.001	0.000	0.000	0.000	0.000
325	A	339	LYS	1	0.993	0.981	67.988	0.029	0.029	0.000	0.000	0.000	0.000
326	A	340	GLN	0	-0.051	-0.041	63.750	0.001	0.001	0.000	0.000	0.000	0.000
327	A	341	PHE	0	0.014	-0.001	61.363	-0.001	-0.001	0.000	0.000	0.000	0.000
328	A	342	ALA	0	0.059	0.046	65.520	-0.001	-0.001	0.000	0.000	0.000	0.000
329	A	343	LYS	1	0.840	0.921	65.183	0.036	0.036	0.000	0.000	0.000	0.000
330	A	344	ASN	0	0.057	0.001	64.131	-0.002	-0.002	0.000	0.000	0.000	0.000
331	A	345	ARG	1	0.838	0.919	59.664	0.042	0.042	0.000	0.000	0.000	0.000
332	A	346	VAL	0	-0.021	-0.006	59.821	-0.002	-0.002	0.000	0.000	0.000	0.000
333	A	347	ILE	0	0.001	0.005	59.478	-0.002	-0.002	0.000	0.000	0.000	0.000
334	A	348	ARG	1	0.775	0.892	57.625	0.045	0.045	0.000	0.000	0.000	0.000
335	A	349	VAL	0	0.008	0.003	54.196	-0.003	-0.003	0.000	0.000	0.000	0.000
336	A	350	LEU	0	-0.024	-0.011	54.451	-0.002	-0.002	0.000	0.000	0.000	0.000
337	A	351	ASP	-1	-0.746	-0.859	54.949	-0.055	-0.055	0.000	0.000	0.000	0.000
338	A	352	GLY	0	-0.006	0.001	52.567	-0.003	-0.003	0.000	0.000	0.000	0.000
339	A	353	ILE	0	0.010	0.007	50.460	-0.003	-0.003	0.000	0.000	0.000	0.000
340	A	354	ASN	0	-0.054	-0.030	50.093	-0.001	-0.001	0.000	0.000	0.000	0.000
341	A	355	ASN	0	0.026	0.002	50.375	-0.002	-0.002	0.000	0.000	0.000	0.000
342	A	356	ASP	-1	-0.733	-0.818	46.698	-0.083	-0.083	0.000	0.000	0.000	0.000
343	A	357	PHE	0	-0.014	-0.006	45.997	-0.005	-0.005	0.000	0.000	0.000	0.000
344	A	358	VAL	0	0.031	0.028	45.548	-0.005	-0.005	0.000	0.000	0.000	0.000
345	A	359	ARG	1	0.809	0.908	43.311	0.088	0.088	0.000	0.000	0.000	0.000
346	A	360	ILE	0	-0.021	-0.028	40.565	-0.007	-0.007	0.000	0.000	0.000	0.000
347	A	361	PHE	0	0.026	-0.016	40.761	-0.007	-0.007	0.000	0.000	0.000	0.000
348	A	362	SER	0	0.021	-0.008	41.169	-0.004	-0.004	0.000	0.000	0.000	0.000
349	A	363	LYS	1	0.901	0.959	38.802	0.123	0.123	0.000	0.000	0.000	0.000
350	A	364	PHE	0	-0.031	-0.011	35.480	-0.008	-0.008	0.000	0.000	0.000	0.000
351	A	365	TYR	0	-0.005	0.007	36.155	-0.005	-0.005	0.000	0.000	0.000	0.000
352	A	366	ILE	0	-0.005	0.010	38.276	-0.001	-0.001	0.000	0.000	0.000	0.000
353	A	367	GLY	0	0.023	0.030	35.638	0.000	0.000	0.000	0.000	0.000	0.000
354	A	368	LYS	1	0.834	0.887	30.961	0.150	0.150	0.000	0.000	0.000	0.000
355	A	369	VAL	0	-0.031	0.004	34.161	0.001	0.001	0.000	0.000	0.000	0.000
356	A	370	SER	0	0.052	0.019	35.401	0.007	0.007	0.000	0.000	0.000	0.000
357	A	371	ASN	0	-0.017	-0.029	37.729	0.000	0.000	0.000	0.000	0.000	0.000
358	A	372	ASN	0	0.047	0.020	34.530	0.004	0.004	0.000	0.000	0.000	0.000
359	A	373	ALA	0	-0.018	-0.006	37.308	0.000	0.000	0.000	0.000	0.000	0.000
360	A	374	ASP	-1	-0.869	-0.939	33.492	-0.093	-0.093	0.000	0.000	0.000	0.000
361	A	375	GLY	0	0.015	0.013	35.615	-0.003	-0.003	0.000	0.000	0.000	0.000
362	A	376	ARG	1	0.879	0.913	36.831	0.068	0.068	0.000	0.000	0.000	0.000
363	A	377	ASN	0	-0.006	0.000	37.072	0.005	0.005	0.000	0.000	0.000	0.000
364	A	378	LEU	0	0.002	0.007	33.114	0.001	0.001	0.000	0.000	0.000	0.000
365	A	379	LEU	0	0.045	0.022	36.881	0.000	0.000	0.000	0.000	0.000	0.000
366	A	380	LYS	1	0.922	0.955	40.024	0.062	0.062	0.000	0.000	0.000	0.000
367	A	381	SER	0	-0.023	-0.013	37.788	0.004	0.004	0.000	0.000	0.000	0.000
368	A	382	GLU	-1	-0.874	-0.938	37.434	-0.110	-0.110	0.000	0.000	0.000	0.000
369	A	383	CYS	0	-0.065	-0.022	40.127	0.002	0.002	0.000	0.000	0.000	0.000
370	A	384	ILE	0	-0.035	0.005	42.541	0.004	0.004	0.000	0.000	0.000	0.000
371	A	385	ASN	0	-0.014	-0.012	38.202	0.007	0.007	0.000	0.000	0.000	0.000
372	A	386	TYR	0	-0.048	-0.034	42.496	0.002	0.002	0.000	0.000	0.000	0.000
373	A	387	MET	0	-0.022	-0.022	44.805	0.002	0.002	0.000	0.000	0.000	0.000
374	A	388	ASN	0	-0.007	-0.017	43.477	0.006	0.006	0.000	0.000	0.000	0.000
375	A	389	THR	0	0.026	0.017	44.427	0.000	0.000	0.000	0.000	0.000	0.000
376	A	390	LEU	0	-0.001	-0.006	46.717	0.002	0.002	0.000	0.000	0.000	0.000
377	A	391	GLN	0	-0.037	-0.013	49.860	0.005	0.005	0.000	0.000	0.000	0.000
378	A	392	ASP	-1	-0.897	-0.938	46.333	-0.062	-0.062	0.000	0.000	0.000	0.000
379	A	393	ILE	0	-0.102	-0.034	49.377	0.001	0.001	0.000	0.000	0.000	0.000
380	A	394	ASP	-1	-0.917	-0.952	51.963	-0.046	-0.046	0.000	0.000	0.000	0.000
381	A	395	ALA	0	-0.019	-0.023	53.360	0.002	0.002	0.000	0.000	0.000	0.000
382	A	396	ILE	0	-0.097	-0.053	51.306	0.002	0.002	0.000	0.000	0.000	0.000
383	A	397	LYS	1	0.850	0.926	54.850	0.039	0.039	0.000	0.000	0.000	0.000
384	A	398	ASN	0	-0.072	-0.047	55.356	0.000	0.000	0.000	0.000	0.000	0.000
385	A	399	PHE	0	0.006	0.010	47.249	0.000	0.000	0.000	0.000	0.000	0.000
386	A	400	ASP	-1	-0.757	-0.881	49.315	-0.046	-0.046	0.000	0.000	0.000	0.000
387	A	401	GLY	0	0.052	0.011	46.267	0.000	0.000	0.000	0.000	0.000	0.000
388	A	402	GLN	0	-0.131	-0.074	45.727	-0.001	-0.001	0.000	0.000	0.000	0.000
389	A	403	THR	0	-0.080	-0.063	47.395	0.002	0.002	0.000	0.000	0.000	0.000
390	A	404	ASP	-1	-0.858	-0.907	50.208	-0.043	-0.043	0.000	0.000	0.000	0.000
391	A	405	LEU	0	0.041	0.023	45.357	-0.001	-0.001	0.000	0.000	0.000	0.000
392	A	406	THR	0	-0.089	-0.029	46.644	0.000	0.000	0.000	0.000	0.000	0.000
393	A	407	VAL	0	0.084	0.028	43.259	-0.001	-0.001	0.000	0.000	0.000	0.000
394	A	408	GLN	0	-0.011	0.003	45.081	-0.002	-0.002	0.000	0.000	0.000	0.000
395	A	409	SER	0	0.058	0.020	44.791	-0.003	-0.003	0.000	0.000	0.000	0.000
396	A	410	GLY	0	-0.063	-0.030	46.352	0.003	0.003	0.000	0.000	0.000	0.000
397	A	411	ASN	0	-0.058	-0.042	48.756	0.002	0.002	0.000	0.000	0.000	0.000
398	A	412	ASP	-1	-0.835	-0.909	48.784	-0.061	-0.061	0.000	0.000	0.000	0.000
399	A	413	VAL	0	0.027	0.016	43.296	-0.001	-0.001	0.000	0.000	0.000	0.000
400	A	414	ASP	-1	-0.861	-0.911	42.947	-0.079	-0.079	0.000	0.000	0.000	0.000
401	A	415	ALA	0	0.012	0.018	44.393	-0.002	-0.002	0.000	0.000	0.000	0.000
402	A	416	VAL	0	-0.030	-0.015	42.576	0.002	0.002	0.000	0.000	0.000	0.000
403	A	417	TYR	0	-0.012	-0.014	45.998	0.001	0.001	0.000	0.000	0.000	0.000
404	A	418	ILE	0	0.014	0.004	45.173	0.000	0.000	0.000	0.000	0.000	0.000
405	A	419	GLU	-1	-0.848	-0.885	48.592	-0.045	-0.045	0.000	0.000	0.000	0.000
406	A	420	ALA	0	0.017	-0.003	50.077	-0.001	-0.001	0.000	0.000	0.000	0.000
407	A	421	TYR	0	-0.027	-0.012	51.968	0.002	0.002	0.000	0.000	0.000	0.000
408	A	422	ALA	0	0.058	0.030	53.581	-0.001	-0.001	0.000	0.000	0.000	0.000
409	A	423	TRP	0	-0.005	-0.017	55.117	0.002	0.002	0.000	0.000	0.000	0.000
410	A	424	PRO	0	0.063	0.039	57.490	0.000	0.000	0.000	0.000	0.000	0.000
411	A	425	VAL	0	0.035	0.023	57.574	0.002	0.002	0.000	0.000	0.000	0.000
412	A	426	ASP	-1	-0.845	-0.921	60.172	-0.040	-0.040	0.000	0.000	0.000	0.000
413	A	427	SER	0	0.035	0.015	62.254	0.001	0.001	0.000	0.000	0.000	0.000
414	A	428	ILE	0	-0.030	-0.004	62.928	-0.001	-0.001	0.000	0.000	0.000	0.000
415	A	429	GLU	-1	-0.910	-0.928	63.932	-0.032	-0.032	0.000	0.000	0.000	0.000
416	A	430	LYS	1	0.854	0.938	56.029	0.039	0.039	0.000	0.000	0.000	0.000
417	A	431	ILE	0	0.029	0.009	58.407	0.001	0.001	0.000	0.000	0.000	0.000
418	A	432	TYR	0	-0.060	-0.047	55.605	-0.002	-0.002	0.000	0.000	0.000	0.000
419	A	433	VAL	0	0.014	0.011	52.383	0.000	0.000	0.000	0.000	0.000	0.000
420	A	434	ARG	1	0.908	0.956	53.110	0.048	0.048	0.000	0.000	0.000	0.000
421	A	435	VAL	0	0.003	-0.003	48.250	-0.001	-0.001	0.000	0.000	0.000	0.000
422	A	436	ARG	1	0.952	0.982	49.961	0.060	0.060	0.000	0.000	0.000	0.000
423	A	437	ILE	0	0.006	0.004	43.924	-0.001	-0.001	0.000	0.000	0.000	0.000
424	A	438	LYS	1	0.827	0.904	46.558	0.070	0.070	0.000	0.000	0.000	0.000
425	A	439	LEU	0	-0.033	-0.002	40.188	-0.002	-0.002	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:15:GLY)