FMO DATABASE

FMODB ID: 668JZ

Calculation Name: 2I5K-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2I5K

Chain ID: A

ChEMBL ID:

UniProt ID: P32861

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	470
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-8877570.551979
FMO2-HF: Nuclear repulsion	8694208.641521
FMO2-HF: Total energy	-183361.910458
FMO2-MP2: Total energy	-183903.773114

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:22:VAL)

Summations of interaction energy for fragment #1(A:22:VAL)

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.
-2.508	0.747	0.036	-1.19	-2.102	0.003

Interaction energy analysis for fragmet #1(A:22:VAL)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.051 / q_NPA : 0.005

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	24	ALA	0	0.018	0.019	3.059	-2.955	-0.531	0.034	-1.040	-1.419	0.003
4	A	25	SER	0	0.028	0.002	3.880	-0.634	-0.241	0.003	-0.083	-0.314	0.000
5	A	26	GLN	0	-0.028	-0.014	3.944	0.176	0.497	0.000	-0.052	-0.268	0.000
6	A	27	MET	0	0.049	0.043	5.846	0.261	0.261	0.000	0.000	0.000	0.000
7	A	28	ARG	1	0.837	0.889	8.367	0.202	0.202	0.000	0.000	0.000	0.000
8	A	29	ASN	0	0.008	0.012	9.021	0.170	0.170	0.000	0.000	0.000	0.000
9	A	30	ALA	0	0.000	0.005	9.961	0.079	0.079	0.000	0.000	0.000	0.000
10	A	31	LEU	0	0.000	0.002	11.662	0.056	0.056	0.000	0.000	0.000	0.000
11	A	32	ASN	0	-0.025	-0.007	13.801	0.005	0.005	0.000	0.000	0.000	0.000
12	A	33	LYS	1	0.807	0.905	13.621	0.338	0.338	0.000	0.000	0.000	0.000
13	A	34	LEU	0	0.000	0.005	17.408	0.024	0.024	0.000	0.000	0.000	0.000
14	A	35	ALA	0	-0.068	-0.069	21.156	0.001	0.001	0.000	0.000	0.000	0.000
15	A	44	ALA	0	0.045	0.015	28.231	0.001	0.001	0.000	0.000	0.000	0.000
16	A	45	ARG	1	0.898	0.939	30.298	0.033	0.033	0.000	0.000	0.000	0.000
17	A	46	ALA	0	0.060	0.038	29.541	-0.002	-0.002	0.000	0.000	0.000	0.000
18	A	47	LYS	1	0.853	0.913	21.907	0.083	0.083	0.000	0.000	0.000	0.000
19	A	48	PHE	0	0.071	0.043	21.734	0.004	0.004	0.000	0.000	0.000	0.000
20	A	49	GLU	-1	-0.762	-0.898	20.018	-0.084	-0.084	0.000	0.000	0.000	0.000
21	A	50	ASN	0	-0.036	-0.022	19.659	0.012	0.012	0.000	0.000	0.000	0.000
22	A	51	GLU	-1	-0.799	-0.883	20.921	0.046	0.046	0.000	0.000	0.000	0.000
23	A	52	LEU	0	0.016	0.005	17.417	0.022	0.022	0.000	0.000	0.000	0.000
24	A	53	ASP	-1	-0.837	-0.906	14.795	-0.036	-0.036	0.000	0.000	0.000	0.000
25	A	54	SER	0	0.025	0.012	15.621	0.036	0.036	0.000	0.000	0.000	0.000
26	A	55	PHE	0	0.023	0.005	13.680	0.042	0.042	0.000	0.000	0.000	0.000
27	A	56	PHE	0	-0.008	-0.002	7.914	0.059	0.059	0.000	0.000	0.000	0.000
28	A	57	THR	0	-0.028	-0.025	11.567	0.091	0.091	0.000	0.000	0.000	0.000
29	A	58	LEU	0	0.053	0.028	13.355	0.069	0.069	0.000	0.000	0.000	0.000
30	A	59	PHE	0	-0.009	-0.024	8.221	0.097	0.097	0.000	0.000	0.000	0.000
31	A	60	ARG	1	0.898	0.965	7.401	-0.077	-0.077	0.000	0.000	0.000	0.000
32	A	61	ARG	1	0.755	0.839	9.333	-0.071	-0.071	0.000	0.000	0.000	0.000
33	A	62	TYR	0	0.021	0.009	11.323	0.065	0.065	0.000	0.000	0.000	0.000
34	A	63	LEU	0	0.002	0.006	4.593	0.038	0.155	-0.001	-0.015	-0.101	0.000
35	A	64	VAL	0	-0.022	-0.021	8.722	0.064	0.064	0.000	0.000	0.000	0.000
36	A	65	GLU	-1	-0.840	-0.908	10.227	0.365	0.365	0.000	0.000	0.000	0.000
37	A	66	LYS	1	0.862	0.938	9.804	-0.916	-0.916	0.000	0.000	0.000	0.000
38	A	67	SER	0	-0.049	-0.013	10.208	-0.034	-0.034	0.000	0.000	0.000	0.000
39	A	68	SER	0	-0.039	-0.015	12.132	-0.137	-0.137	0.000	0.000	0.000	0.000
40	A	69	ARG	1	0.856	0.908	15.490	-0.238	-0.238	0.000	0.000	0.000	0.000
41	A	70	THR	0	0.063	0.036	17.100	0.000	0.000	0.000	0.000	0.000	0.000
42	A	71	THR	0	-0.079	-0.058	19.828	-0.025	-0.025	0.000	0.000	0.000	0.000
43	A	72	LEU	0	0.003	0.021	23.465	0.004	0.004	0.000	0.000	0.000	0.000
44	A	73	GLU	-1	-0.810	-0.887	25.660	0.170	0.170	0.000	0.000	0.000	0.000
45	A	74	TRP	0	0.071	0.016	27.793	-0.005	-0.005	0.000	0.000	0.000	0.000
46	A	75	ASP	-1	-0.913	-0.964	30.904	0.127	0.127	0.000	0.000	0.000	0.000
47	A	76	LYS	1	0.823	0.911	28.482	-0.149	-0.149	0.000	0.000	0.000	0.000
48	A	77	ILE	0	-0.082	-0.025	31.561	-0.004	-0.004	0.000	0.000	0.000	0.000
49	A	78	LYS	1	0.846	0.930	33.929	-0.105	-0.105	0.000	0.000	0.000	0.000
50	A	79	SER	0	-0.013	-0.013	37.194	0.003	0.003	0.000	0.000	0.000	0.000
51	A	80	PRO	0	-0.045	-0.023	38.493	-0.002	-0.002	0.000	0.000	0.000	0.000
52	A	81	ASN	0	-0.012	-0.003	40.646	-0.005	-0.005	0.000	0.000	0.000	0.000
53	A	82	PRO	0	-0.004	-0.018	43.607	0.001	0.001	0.000	0.000	0.000	0.000
54	A	83	ASP	-1	-0.903	-0.938	42.949	0.054	0.054	0.000	0.000	0.000	0.000
55	A	84	GLU	-1	-0.844	-0.926	38.146	0.079	0.079	0.000	0.000	0.000	0.000
56	A	85	VAL	0	-0.056	-0.043	40.134	0.004	0.004	0.000	0.000	0.000	0.000
57	A	86	VAL	0	0.021	0.029	42.597	-0.002	-0.002	0.000	0.000	0.000	0.000
58	A	87	LYS	1	0.902	0.945	45.926	-0.047	-0.047	0.000	0.000	0.000	0.000
59	A	88	TYR	0	0.012	-0.022	48.471	-0.002	-0.002	0.000	0.000	0.000	0.000
60	A	89	GLU	-1	-0.882	-0.950	50.413	0.044	0.044	0.000	0.000	0.000	0.000
61	A	90	ILE	0	-0.023	-0.012	49.740	-0.002	-0.002	0.000	0.000	0.000	0.000
62	A	91	ILE	0	0.043	0.034	46.852	-0.001	-0.001	0.000	0.000	0.000	0.000
63	A	92	SER	0	-0.094	-0.047	51.451	-0.002	-0.002	0.000	0.000	0.000	0.000
64	A	93	GLN	0	-0.057	-0.024	54.348	-0.002	-0.002	0.000	0.000	0.000	0.000
65	A	94	GLN	0	0.048	0.006	50.378	0.001	0.001	0.000	0.000	0.000	0.000
66	A	95	PRO	0	-0.060	-0.021	53.971	-0.001	-0.001	0.000	0.000	0.000	0.000
67	A	96	GLU	-1	-0.849	-0.909	54.437	0.031	0.031	0.000	0.000	0.000	0.000
68	A	97	ASN	0	-0.014	-0.005	53.351	-0.003	-0.003	0.000	0.000	0.000	0.000
69	A	98	VAL	0	0.080	0.040	53.897	0.001	0.001	0.000	0.000	0.000	0.000
70	A	99	SER	0	-0.040	-0.027	54.442	0.000	0.000	0.000	0.000	0.000	0.000
71	A	100	ASN	0	0.039	0.009	49.907	-0.001	-0.001	0.000	0.000	0.000	0.000
72	A	101	LEU	0	0.078	0.048	49.337	0.001	0.001	0.000	0.000	0.000	0.000
73	A	102	SER	0	-0.055	-0.027	48.999	0.001	0.001	0.000	0.000	0.000	0.000
74	A	103	LYS	1	0.870	0.928	46.304	-0.028	-0.028	0.000	0.000	0.000	0.000
75	A	104	LEU	0	-0.012	0.012	44.263	0.002	0.002	0.000	0.000	0.000	0.000
76	A	105	ALA	0	0.029	0.004	41.821	-0.003	-0.003	0.000	0.000	0.000	0.000
77	A	106	VAL	0	0.009	0.005	42.237	0.003	0.003	0.000	0.000	0.000	0.000
78	A	107	LEU	0	0.009	0.011	35.680	-0.001	-0.001	0.000	0.000	0.000	0.000
79	A	108	LYS	1	0.859	0.923	39.306	-0.046	-0.046	0.000	0.000	0.000	0.000
80	A	109	LEU	0	-0.024	-0.008	32.867	-0.001	-0.001	0.000	0.000	0.000	0.000
81	A	110	ASN	0	0.004	-0.007	35.227	0.000	0.000	0.000	0.000	0.000	0.000
82	A	111	GLY	0	0.049	0.038	32.284	-0.004	-0.004	0.000	0.000	0.000	0.000
83	A	112	GLY	0	-0.038	0.000	32.458	0.002	0.002	0.000	0.000	0.000	0.000
84	A	113	LEU	0	0.063	0.023	32.298	-0.005	-0.005	0.000	0.000	0.000	0.000
85	A	114	GLY	0	0.042	0.000	35.591	0.003	0.003	0.000	0.000	0.000	0.000
86	A	115	THR	0	0.067	0.045	34.536	0.000	0.000	0.000	0.000	0.000	0.000
87	A	116	SER	0	-0.064	-0.017	35.816	-0.003	-0.003	0.000	0.000	0.000	0.000
88	A	117	MET	0	0.041	0.007	37.713	0.001	0.001	0.000	0.000	0.000	0.000
89	A	118	GLY	0	-0.059	-0.045	40.451	-0.003	-0.003	0.000	0.000	0.000	0.000
90	A	119	CYS	0	-0.031	-0.011	41.634	-0.002	-0.002	0.000	0.000	0.000	0.000
91	A	120	VAL	0	0.058	0.020	38.685	0.002	0.002	0.000	0.000	0.000	0.000
92	A	121	GLY	0	0.074	0.063	38.528	-0.002	-0.002	0.000	0.000	0.000	0.000
93	A	122	PRO	0	0.027	-0.006	37.736	0.004	0.004	0.000	0.000	0.000	0.000
94	A	123	LYS	1	0.765	0.858	37.905	-0.056	-0.056	0.000	0.000	0.000	0.000
95	A	124	SER	0	-0.043	-0.044	39.861	-0.002	-0.002	0.000	0.000	0.000	0.000
96	A	125	VAL	0	0.049	0.013	42.019	-0.001	-0.001	0.000	0.000	0.000	0.000
97	A	126	ILE	0	-0.036	-0.010	41.568	-0.002	-0.002	0.000	0.000	0.000	0.000
98	A	127	GLU	-1	-0.892	-0.944	45.466	0.027	0.027	0.000	0.000	0.000	0.000
99	A	128	VAL	0	-0.012	-0.017	47.568	0.001	0.001	0.000	0.000	0.000	0.000
100	A	129	ARG	1	0.826	0.880	49.537	-0.029	-0.029	0.000	0.000	0.000	0.000
101	A	130	GLU	-1	-0.848	-0.908	53.137	0.025	0.025	0.000	0.000	0.000	0.000
102	A	131	GLY	0	0.029	0.020	54.147	-0.001	-0.001	0.000	0.000	0.000	0.000
103	A	132	ASN	0	-0.046	-0.002	52.000	-0.001	-0.001	0.000	0.000	0.000	0.000
104	A	133	THR	0	-0.016	-0.021	46.884	0.002	0.002	0.000	0.000	0.000	0.000
105	A	134	PHE	0	0.018	-0.008	44.106	0.001	0.001	0.000	0.000	0.000	0.000
106	A	135	LEU	0	0.040	0.015	42.545	0.000	0.000	0.000	0.000	0.000	0.000
107	A	136	ASP	-1	-0.727	-0.797	46.227	0.024	0.024	0.000	0.000	0.000	0.000
108	A	137	LEU	0	-0.005	0.001	48.942	-0.001	-0.001	0.000	0.000	0.000	0.000
109	A	138	SER	0	-0.017	-0.008	46.115	0.000	0.000	0.000	0.000	0.000	0.000
110	A	139	VAL	0	0.019	0.009	47.833	-0.001	-0.001	0.000	0.000	0.000	0.000
111	A	140	ARG	1	0.887	0.919	49.869	-0.024	-0.024	0.000	0.000	0.000	0.000
112	A	141	GLN	0	0.001	0.006	48.745	0.000	0.000	0.000	0.000	0.000	0.000
113	A	142	ILE	0	-0.003	0.002	47.589	-0.001	-0.001	0.000	0.000	0.000	0.000
114	A	143	GLU	-1	-0.772	-0.849	51.037	0.019	0.019	0.000	0.000	0.000	0.000
115	A	144	TYR	0	-0.046	-0.022	53.966	-0.001	-0.001	0.000	0.000	0.000	0.000
116	A	145	LEU	0	0.024	0.009	50.414	-0.001	-0.001	0.000	0.000	0.000	0.000
117	A	146	ASN	0	-0.034	-0.025	51.399	0.000	0.000	0.000	0.000	0.000	0.000
118	A	147	ARG	1	0.821	0.895	55.221	-0.021	-0.021	0.000	0.000	0.000	0.000
119	A	148	GLN	0	-0.027	-0.010	58.306	-0.001	-0.001	0.000	0.000	0.000	0.000
120	A	149	TYR	0	-0.022	-0.028	55.107	0.000	0.000	0.000	0.000	0.000	0.000
121	A	150	ASP	-1	-0.902	-0.921	58.303	0.017	0.017	0.000	0.000	0.000	0.000
122	A	151	SER	0	-0.060	-0.035	53.224	0.000	0.000	0.000	0.000	0.000	0.000
123	A	152	ASP	-1	-0.825	-0.909	51.195	0.020	0.020	0.000	0.000	0.000	0.000
124	A	153	VAL	0	0.000	0.001	47.195	0.000	0.000	0.000	0.000	0.000	0.000
125	A	154	PRO	0	-0.054	-0.007	44.330	-0.001	-0.001	0.000	0.000	0.000	0.000
126	A	155	LEU	0	-0.007	-0.001	43.726	0.002	0.002	0.000	0.000	0.000	0.000
127	A	156	LEU	0	0.021	-0.002	38.761	-0.002	-0.002	0.000	0.000	0.000	0.000
128	A	157	LEU	0	-0.038	-0.020	39.164	0.004	0.004	0.000	0.000	0.000	0.000
129	A	158	MET	0	0.026	0.034	30.855	-0.001	-0.001	0.000	0.000	0.000	0.000
130	A	159	ASN	0	-0.042	-0.046	34.716	0.006	0.006	0.000	0.000	0.000	0.000
131	A	160	SER	0	0.050	0.030	30.214	0.005	0.005	0.000	0.000	0.000	0.000
132	A	161	PHE	0	0.090	0.028	26.003	-0.006	-0.006	0.000	0.000	0.000	0.000
133	A	162	ASN	0	-0.044	-0.011	28.779	-0.009	-0.009	0.000	0.000	0.000	0.000
134	A	163	THR	0	-0.014	-0.026	32.629	-0.001	-0.001	0.000	0.000	0.000	0.000
135	A	164	ASP	-1	-0.814	-0.876	34.290	0.021	0.021	0.000	0.000	0.000	0.000
136	A	165	LYS	1	0.949	0.961	36.286	-0.016	-0.016	0.000	0.000	0.000	0.000
137	A	166	ASP	-1	-0.869	-0.932	38.471	0.020	0.020	0.000	0.000	0.000	0.000
138	A	167	THR	0	-0.046	-0.047	38.847	0.001	0.001	0.000	0.000	0.000	0.000
139	A	168	GLU	-1	-0.856	-0.900	39.905	0.010	0.010	0.000	0.000	0.000	0.000
140	A	169	HIS	0	0.003	-0.004	41.825	-0.001	-0.001	0.000	0.000	0.000	0.000
141	A	170	LEU	0	-0.028	0.009	43.989	0.000	0.000	0.000	0.000	0.000	0.000
142	A	171	ILE	0	0.036	-0.002	42.098	0.000	0.000	0.000	0.000	0.000	0.000
143	A	172	LYS	1	0.825	0.903	44.598	-0.011	-0.011	0.000	0.000	0.000	0.000
144	A	173	LYS	1	0.846	0.939	48.279	-0.022	-0.022	0.000	0.000	0.000	0.000
145	A	174	TYR	0	-0.110	-0.089	47.047	0.000	0.000	0.000	0.000	0.000	0.000
146	A	175	SER	0	0.011	-0.006	51.073	0.000	0.000	0.000	0.000	0.000	0.000
147	A	176	ALA	0	-0.041	-0.021	52.702	0.000	0.000	0.000	0.000	0.000	0.000
148	A	177	ASN	0	0.020	0.017	52.945	0.000	0.000	0.000	0.000	0.000	0.000
149	A	178	ARG	1	0.792	0.883	52.263	-0.019	-0.019	0.000	0.000	0.000	0.000
150	A	179	ILE	0	0.029	-0.018	47.671	0.001	0.001	0.000	0.000	0.000	0.000
151	A	180	ARG	1	0.861	0.957	46.417	-0.022	-0.022	0.000	0.000	0.000	0.000
152	A	181	ILE	0	0.000	-0.005	44.160	0.002	0.002	0.000	0.000	0.000	0.000
153	A	182	ARG	1	0.830	0.906	41.426	-0.025	-0.025	0.000	0.000	0.000	0.000
154	A	183	SER	0	-0.011	0.001	38.740	0.002	0.002	0.000	0.000	0.000	0.000
155	A	184	PHE	0	0.037	0.013	32.172	-0.002	-0.002	0.000	0.000	0.000	0.000
156	A	185	ASN	0	-0.021	-0.013	31.157	0.008	0.008	0.000	0.000	0.000	0.000
157	A	186	GLN	0	-0.069	-0.048	27.052	-0.002	-0.002	0.000	0.000	0.000	0.000
158	A	187	SER	0	-0.004	-0.020	23.648	-0.011	-0.011	0.000	0.000	0.000	0.000
159	A	188	ARG	1	0.768	0.866	24.725	0.000	0.000	0.000	0.000	0.000	0.000
160	A	189	PHE	0	0.047	0.013	19.407	-0.007	-0.007	0.000	0.000	0.000	0.000
161	A	190	PRO	0	0.003	0.018	16.660	-0.006	-0.006	0.000	0.000	0.000	0.000
162	A	191	ARG	1	0.804	0.889	17.823	-0.054	-0.054	0.000	0.000	0.000	0.000
163	A	192	VAL	0	-0.020	-0.014	11.554	-0.021	-0.021	0.000	0.000	0.000	0.000
164	A	193	TYR	0	0.015	0.015	13.148	0.029	0.029	0.000	0.000	0.000	0.000
165	A	194	LYS	1	0.844	0.918	12.350	-0.180	-0.180	0.000	0.000	0.000	0.000
166	A	195	ASP	-1	-0.910	-0.965	12.073	0.215	0.215	0.000	0.000	0.000	0.000
167	A	196	SER	0	-0.014	-0.029	9.951	0.069	0.069	0.000	0.000	0.000	0.000
168	A	197	LEU	0	-0.074	-0.038	7.232	0.050	0.050	0.000	0.000	0.000	0.000
169	A	198	LEU	0	0.009	0.023	8.806	-0.026	-0.026	0.000	0.000	0.000	0.000
170	A	199	PRO	0	0.008	-0.017	10.681	0.057	0.057	0.000	0.000	0.000	0.000
171	A	200	VAL	0	-0.019	0.000	13.851	-0.022	-0.022	0.000	0.000	0.000	0.000
172	A	201	PRO	0	-0.029	0.007	17.146	-0.016	-0.016	0.000	0.000	0.000	0.000
173	A	202	THR	0	-0.038	-0.026	17.102	-0.017	-0.017	0.000	0.000	0.000	0.000
174	A	203	GLU	-1	-0.843	-0.893	18.706	-0.078	-0.078	0.000	0.000	0.000	0.000
175	A	204	TYR	0	-0.034	-0.026	22.038	0.012	0.012	0.000	0.000	0.000	0.000
176	A	205	ASP	-1	-0.849	-0.936	23.984	0.005	0.005	0.000	0.000	0.000	0.000
177	A	206	SER	0	0.002	0.019	21.930	0.000	0.000	0.000	0.000	0.000	0.000
178	A	207	PRO	0	0.011	-0.013	23.524	0.004	0.004	0.000	0.000	0.000	0.000
179	A	208	LEU	0	0.047	0.042	24.920	0.003	0.003	0.000	0.000	0.000	0.000
180	A	209	ASP	-1	-0.913	-0.951	24.869	0.035	0.035	0.000	0.000	0.000	0.000
181	A	210	ALA	0	-0.006	-0.001	20.788	0.015	0.015	0.000	0.000	0.000	0.000
182	A	211	TRP	0	0.002	0.012	20.403	0.010	0.010	0.000	0.000	0.000	0.000
183	A	212	TYR	0	-0.076	-0.093	18.665	0.006	0.006	0.000	0.000	0.000	0.000
184	A	213	PRO	0	-0.008	0.015	23.589	0.000	0.000	0.000	0.000	0.000	0.000
185	A	214	PRO	0	0.019	0.023	21.763	0.009	0.009	0.000	0.000	0.000	0.000
186	A	215	GLY	0	0.061	0.022	23.650	0.011	0.011	0.000	0.000	0.000	0.000
187	A	216	HIS	0	-0.014	-0.020	26.517	-0.001	-0.001	0.000	0.000	0.000	0.000
188	A	217	GLY	0	0.011	-0.030	25.876	-0.006	-0.006	0.000	0.000	0.000	0.000
189	A	218	ASP	-1	-0.786	-0.868	24.475	0.083	0.083	0.000	0.000	0.000	0.000
190	A	219	LEU	0	-0.020	-0.009	26.105	-0.010	-0.010	0.000	0.000	0.000	0.000
191	A	220	PHE	0	0.046	0.011	27.220	-0.008	-0.008	0.000	0.000	0.000	0.000
192	A	221	GLU	-1	-0.789	-0.907	23.310	0.085	0.085	0.000	0.000	0.000	0.000
193	A	222	SER	0	-0.003	-0.002	26.599	-0.011	-0.011	0.000	0.000	0.000	0.000
194	A	223	LEU	0	-0.032	-0.007	28.766	-0.008	-0.008	0.000	0.000	0.000	0.000
195	A	224	HIS	0	-0.031	-0.022	27.417	-0.006	-0.006	0.000	0.000	0.000	0.000
196	A	225	VAL	0	-0.023	-0.006	26.322	-0.006	-0.006	0.000	0.000	0.000	0.000
197	A	226	SER	0	-0.078	-0.037	29.688	-0.006	-0.006	0.000	0.000	0.000	0.000
198	A	227	GLY	0	0.065	0.036	33.093	-0.005	-0.005	0.000	0.000	0.000	0.000
199	A	228	GLU	-1	-0.813	-0.914	35.200	0.023	0.023	0.000	0.000	0.000	0.000
200	A	229	LEU	0	-0.012	0.015	32.138	0.000	0.000	0.000	0.000	0.000	0.000
201	A	230	ASP	-1	-0.846	-0.928	34.672	0.024	0.024	0.000	0.000	0.000	0.000
202	A	231	ALA	0	-0.022	-0.011	37.488	-0.001	-0.001	0.000	0.000	0.000	0.000
203	A	232	LEU	0	-0.016	-0.018	38.244	-0.001	-0.001	0.000	0.000	0.000	0.000
204	A	233	ILE	0	0.021	0.023	36.999	-0.001	-0.001	0.000	0.000	0.000	0.000
205	A	234	ALA	0	-0.021	0.002	41.099	-0.001	-0.001	0.000	0.000	0.000	0.000
206	A	235	GLN	0	-0.071	-0.026	43.049	-0.001	-0.001	0.000	0.000	0.000	0.000
207	A	236	GLY	0	-0.013	-0.011	44.804	0.000	0.000	0.000	0.000	0.000	0.000
208	A	237	ARG	1	0.788	0.899	42.649	-0.024	-0.024	0.000	0.000	0.000	0.000
209	A	238	GLU	-1	-0.837	-0.910	42.187	0.033	0.033	0.000	0.000	0.000	0.000
210	A	239	ILE	0	-0.024	-0.021	40.774	0.003	0.003	0.000	0.000	0.000	0.000
211	A	240	LEU	0	0.028	0.012	36.129	-0.002	-0.002	0.000	0.000	0.000	0.000
212	A	241	PHE	0	-0.034	-0.012	39.788	0.003	0.003	0.000	0.000	0.000	0.000
213	A	242	VAL	0	0.010	0.016	34.942	-0.002	-0.002	0.000	0.000	0.000	0.000
214	A	243	SER	0	0.063	0.040	38.403	0.001	0.001	0.000	0.000	0.000	0.000
215	A	244	ASN	0	0.030	0.006	35.253	-0.001	-0.001	0.000	0.000	0.000	0.000
216	A	245	GLY	0	0.067	0.050	37.757	-0.004	-0.004	0.000	0.000	0.000	0.000
217	A	246	ASP	-1	-0.860	-0.900	38.714	0.061	0.061	0.000	0.000	0.000	0.000
218	A	247	ASN	0	-0.002	-0.007	41.073	-0.001	-0.001	0.000	0.000	0.000	0.000
219	A	248	LEU	0	0.024	0.000	42.742	-0.002	-0.002	0.000	0.000	0.000	0.000
220	A	249	GLY	0	0.029	0.025	45.946	-0.002	-0.002	0.000	0.000	0.000	0.000
221	A	250	ALA	0	-0.046	-0.006	43.218	0.000	0.000	0.000	0.000	0.000	0.000
222	A	251	THR	0	-0.011	-0.013	45.176	0.000	0.000	0.000	0.000	0.000	0.000
223	A	252	VAL	0	0.029	0.004	46.790	0.002	0.002	0.000	0.000	0.000	0.000
224	A	253	ASP	-1	-0.828	-0.897	47.762	0.039	0.039	0.000	0.000	0.000	0.000
225	A	254	LEU	0	0.039	0.008	48.859	0.001	0.001	0.000	0.000	0.000	0.000
226	A	255	LYS	1	0.868	0.927	50.780	-0.033	-0.033	0.000	0.000	0.000	0.000
227	A	256	ILE	0	-0.029	-0.001	45.067	0.001	0.001	0.000	0.000	0.000	0.000
228	A	257	LEU	0	-0.011	0.005	46.120	0.001	0.001	0.000	0.000	0.000	0.000
229	A	258	ASN	0	-0.081	-0.082	47.576	-0.001	-0.001	0.000	0.000	0.000	0.000
230	A	259	HIS	0	0.098	0.049	44.951	-0.002	-0.002	0.000	0.000	0.000	0.000
231	A	260	MET	0	-0.038	-0.015	42.396	0.001	0.001	0.000	0.000	0.000	0.000
232	A	261	ILE	0	-0.060	-0.030	44.619	0.000	0.000	0.000	0.000	0.000	0.000
233	A	262	GLU	-1	-0.854	-0.893	46.901	0.034	0.034	0.000	0.000	0.000	0.000
234	A	263	THR	0	-0.031	-0.031	44.678	0.000	0.000	0.000	0.000	0.000	0.000
235	A	264	GLY	0	-0.032	-0.004	44.122	0.001	0.001	0.000	0.000	0.000	0.000
236	A	265	ALA	0	-0.020	0.006	40.393	0.002	0.002	0.000	0.000	0.000	0.000
237	A	266	GLU	-1	-0.817	-0.888	36.128	0.054	0.054	0.000	0.000	0.000	0.000
238	A	267	TYR	0	0.006	-0.027	31.795	0.000	0.000	0.000	0.000	0.000	0.000
239	A	268	ILE	0	0.014	0.020	37.194	0.001	0.001	0.000	0.000	0.000	0.000
240	A	269	MET	0	-0.031	0.009	33.053	0.001	0.001	0.000	0.000	0.000	0.000
241	A	270	GLU	-1	-0.719	-0.826	38.275	0.052	0.052	0.000	0.000	0.000	0.000
242	A	271	LEU	0	-0.037	0.001	37.595	0.005	0.005	0.000	0.000	0.000	0.000
243	A	272	THR	0	-0.026	-0.004	41.177	-0.005	-0.005	0.000	0.000	0.000	0.000
244	A	273	ASP	-1	-0.844	-0.921	42.545	0.061	0.061	0.000	0.000	0.000	0.000
245	A	274	LYS	1	0.821	0.924	36.936	-0.095	-0.095	0.000	0.000	0.000	0.000
246	A	275	THR	0	-0.081	-0.068	43.004	-0.004	-0.004	0.000	0.000	0.000	0.000
247	A	276	ARG	1	0.977	0.965	42.893	-0.055	-0.055	0.000	0.000	0.000	0.000
248	A	277	ALA	0	-0.023	0.006	42.231	0.003	0.003	0.000	0.000	0.000	0.000
249	A	278	ASP	-1	-0.759	-0.839	39.243	0.071	0.071	0.000	0.000	0.000	0.000
250	A	279	VAL	0	0.040	0.012	37.096	0.003	0.003	0.000	0.000	0.000	0.000
251	A	280	LYS	1	0.911	0.950	32.750	-0.101	-0.101	0.000	0.000	0.000	0.000
252	A	281	GLY	0	0.025	0.036	33.302	0.005	0.005	0.000	0.000	0.000	0.000
253	A	282	GLY	0	0.064	0.043	32.801	0.002	0.002	0.000	0.000	0.000	0.000
254	A	283	THR	0	-0.087	-0.075	33.471	-0.010	-0.010	0.000	0.000	0.000	0.000
255	A	284	LEU	0	0.018	0.013	33.621	0.008	0.008	0.000	0.000	0.000	0.000
256	A	285	ILE	0	-0.026	-0.012	31.193	-0.004	-0.004	0.000	0.000	0.000	0.000
257	A	286	SER	0	0.097	0.069	34.119	0.004	0.004	0.000	0.000	0.000	0.000
258	A	287	TYR	0	-0.100	-0.082	27.506	0.005	0.005	0.000	0.000	0.000	0.000
259	A	288	ASP	-1	-0.787	-0.888	28.927	0.138	0.138	0.000	0.000	0.000	0.000
260	A	289	GLY	0	0.005	0.004	31.317	0.002	0.002	0.000	0.000	0.000	0.000
261	A	290	GLN	0	0.018	0.023	28.575	0.004	0.004	0.000	0.000	0.000	0.000
262	A	291	VAL	0	0.037	0.021	32.887	0.005	0.005	0.000	0.000	0.000	0.000
263	A	292	ARG	1	0.928	0.955	26.523	-0.141	-0.141	0.000	0.000	0.000	0.000
264	A	293	LEU	0	-0.008	0.003	29.762	-0.006	-0.006	0.000	0.000	0.000	0.000
265	A	294	LEU	0	-0.044	-0.004	28.604	0.013	0.013	0.000	0.000	0.000	0.000
266	A	295	GLU	-1	-0.794	-0.920	27.587	0.121	0.121	0.000	0.000	0.000	0.000
267	A	296	VAL	0	-0.019	-0.039	28.162	0.007	0.007	0.000	0.000	0.000	0.000
268	A	297	ALA	0	-0.021	-0.003	23.559	0.004	0.004	0.000	0.000	0.000	0.000
269	A	298	GLN	0	0.033	0.012	22.695	0.003	0.003	0.000	0.000	0.000	0.000
270	A	299	VAL	0	-0.019	0.006	25.802	-0.002	-0.002	0.000	0.000	0.000	0.000
271	A	300	PRO	0	0.022	0.008	26.275	0.011	0.011	0.000	0.000	0.000	0.000
272	A	301	LYS	1	0.871	0.938	23.513	-0.247	-0.247	0.000	0.000	0.000	0.000
273	A	302	GLU	-1	-0.861	-0.941	27.518	0.172	0.172	0.000	0.000	0.000	0.000
274	A	303	HIS	1	0.927	0.956	30.540	-0.139	-0.139	0.000	0.000	0.000	0.000
275	A	304	ILE	0	0.069	0.038	28.835	-0.009	-0.009	0.000	0.000	0.000	0.000
276	A	305	ASP	-1	-0.995	-1.002	33.239	0.104	0.104	0.000	0.000	0.000	0.000
277	A	306	GLU	-1	-0.820	-0.904	35.797	0.096	0.096	0.000	0.000	0.000	0.000
278	A	307	PHE	0	-0.029	-0.016	33.378	-0.004	-0.004	0.000	0.000	0.000	0.000
279	A	308	LYS	1	0.922	0.962	35.487	-0.107	-0.107	0.000	0.000	0.000	0.000
280	A	309	ASN	0	0.029	0.014	37.893	-0.009	-0.009	0.000	0.000	0.000	0.000
281	A	310	ILE	0	0.016	0.010	41.164	0.000	0.000	0.000	0.000	0.000	0.000
282	A	311	ARG	1	0.911	0.949	42.773	-0.066	-0.066	0.000	0.000	0.000	0.000
283	A	312	LYS	1	0.857	0.938	39.424	-0.090	-0.090	0.000	0.000	0.000	0.000
284	A	313	PHE	0	0.005	0.003	36.152	0.002	0.002	0.000	0.000	0.000	0.000
285	A	314	THR	0	0.044	0.016	40.288	0.002	0.002	0.000	0.000	0.000	0.000
286	A	315	ASN	0	0.047	0.036	40.085	-0.006	-0.006	0.000	0.000	0.000	0.000
287	A	316	PHE	0	-0.094	-0.033	37.425	0.006	0.006	0.000	0.000	0.000	0.000
288	A	317	ASN	0	0.113	0.037	33.304	-0.010	-0.010	0.000	0.000	0.000	0.000
289	A	318	THR	0	-0.122	-0.073	36.941	0.001	0.001	0.000	0.000	0.000	0.000
290	A	319	ASN	0	-0.050	-0.049	33.702	0.004	0.004	0.000	0.000	0.000	0.000
291	A	320	ASN	0	0.004	0.012	36.843	-0.001	-0.001	0.000	0.000	0.000	0.000
292	A	321	LEU	0	-0.031	-0.013	33.639	0.002	0.002	0.000	0.000	0.000	0.000
293	A	322	TRP	0	0.004	-0.008	37.873	-0.004	-0.004	0.000	0.000	0.000	0.000
294	A	323	ILE	0	-0.003	-0.007	33.721	0.003	0.003	0.000	0.000	0.000	0.000
295	A	324	ASN	0	0.053	0.027	37.381	-0.006	-0.006	0.000	0.000	0.000	0.000
296	A	325	LEU	0	0.045	0.016	36.248	0.002	0.002	0.000	0.000	0.000	0.000
297	A	326	LYS	1	0.902	0.938	35.523	-0.035	-0.035	0.000	0.000	0.000	0.000
298	A	327	ALA	0	-0.003	0.011	34.760	0.000	0.000	0.000	0.000	0.000	0.000
299	A	328	VAL	0	-0.003	-0.008	30.921	0.004	0.004	0.000	0.000	0.000	0.000
300	A	329	LYS	1	0.826	0.924	30.804	-0.027	-0.027	0.000	0.000	0.000	0.000
301	A	330	ARG	1	0.838	0.891	30.825	-0.056	-0.056	0.000	0.000	0.000	0.000
302	A	331	LEU	0	-0.012	-0.003	28.420	0.001	0.001	0.000	0.000	0.000	0.000
303	A	332	ILE	0	0.014	0.014	26.454	0.007	0.007	0.000	0.000	0.000	0.000
304	A	333	GLU	-1	-0.885	-0.952	25.841	0.037	0.037	0.000	0.000	0.000	0.000
305	A	334	SER	0	-0.109	-0.051	26.108	-0.001	-0.001	0.000	0.000	0.000	0.000
306	A	335	SER	0	-0.062	-0.037	21.407	0.006	0.006	0.000	0.000	0.000	0.000
307	A	336	ASN	0	-0.032	-0.018	22.367	0.019	0.019	0.000	0.000	0.000	0.000
308	A	337	LEU	0	-0.019	0.003	24.431	0.012	0.012	0.000	0.000	0.000	0.000
309	A	338	GLU	-1	-0.780	-0.897	18.033	0.265	0.265	0.000	0.000	0.000	0.000
310	A	339	MET	0	-0.046	0.000	22.097	0.006	0.006	0.000	0.000	0.000	0.000
311	A	340	GLU	-1	-0.883	-0.942	20.781	0.217	0.217	0.000	0.000	0.000	0.000
312	A	341	ILE	0	0.028	0.022	16.126	-0.018	-0.018	0.000	0.000	0.000	0.000
313	A	342	ILE	0	-0.030	-0.016	19.458	0.007	0.007	0.000	0.000	0.000	0.000
314	A	343	PRO	0	-0.018	-0.012	17.297	-0.015	-0.015	0.000	0.000	0.000	0.000
315	A	344	ASN	0	-0.030	-0.019	18.967	-0.017	-0.017	0.000	0.000	0.000	0.000
316	A	345	GLN	0	0.080	0.062	18.464	0.008	0.008	0.000	0.000	0.000	0.000
317	A	346	LYS	1	0.801	0.884	20.409	-0.169	-0.169	0.000	0.000	0.000	0.000
318	A	347	THR	0	0.050	0.013	21.143	0.014	0.014	0.000	0.000	0.000	0.000
319	A	348	ILE	0	0.002	0.006	22.679	-0.003	-0.003	0.000	0.000	0.000	0.000
320	A	349	THR	0	0.009	0.006	23.543	0.004	0.004	0.000	0.000	0.000	0.000
321	A	350	ARG	1	0.875	0.929	21.103	-0.001	-0.001	0.000	0.000	0.000	0.000
322	A	351	ASP	-1	-0.822	-0.899	24.134	-0.013	-0.013	0.000	0.000	0.000	0.000
323	A	352	GLY	0	-0.017	-0.011	23.234	-0.002	-0.002	0.000	0.000	0.000	0.000
324	A	353	HIS	0	-0.026	-0.011	18.957	-0.010	-0.010	0.000	0.000	0.000	0.000
325	A	354	GLU	-1	-0.794	-0.881	14.603	0.052	0.052	0.000	0.000	0.000	0.000
326	A	355	ILE	0	0.001	0.006	17.771	0.001	0.001	0.000	0.000	0.000	0.000
327	A	356	ASN	0	-0.114	-0.050	18.318	0.014	0.014	0.000	0.000	0.000	0.000
328	A	357	VAL	0	0.036	0.014	16.903	0.007	0.007	0.000	0.000	0.000	0.000
329	A	358	LEU	0	-0.052	-0.038	13.185	0.010	0.010	0.000	0.000	0.000	0.000
330	A	359	GLN	0	0.001	0.015	17.059	-0.031	-0.031	0.000	0.000	0.000	0.000
331	A	360	LEU	0	0.013	0.026	13.662	0.000	0.000	0.000	0.000	0.000	0.000
332	A	361	GLU	-1	-0.830	-0.873	18.309	0.119	0.119	0.000	0.000	0.000	0.000
333	A	362	THR	0	0.022	0.008	21.017	0.015	0.015	0.000	0.000	0.000	0.000
334	A	363	ALA	0	0.018	0.000	23.664	-0.015	-0.015	0.000	0.000	0.000	0.000
335	A	364	CYS	0	0.029	0.053	27.205	0.002	0.002	0.000	0.000	0.000	0.000
336	A	365	GLY	0	-0.003	0.007	29.418	-0.002	-0.002	0.000	0.000	0.000	0.000
337	A	366	ALA	0	-0.005	-0.024	26.555	-0.003	-0.003	0.000	0.000	0.000	0.000
338	A	367	ALA	0	0.001	-0.003	27.315	0.004	0.004	0.000	0.000	0.000	0.000
339	A	368	ILE	0	-0.044	-0.008	28.279	-0.003	-0.003	0.000	0.000	0.000	0.000
340	A	369	ARG	1	0.871	0.938	22.698	-0.181	-0.181	0.000	0.000	0.000	0.000
341	A	370	HIS	0	-0.047	-0.017	23.900	-0.009	-0.009	0.000	0.000	0.000	0.000
342	A	371	PHE	0	-0.015	0.002	29.241	-0.007	-0.007	0.000	0.000	0.000	0.000
343	A	372	ASP	-1	-0.852	-0.916	32.806	0.070	0.070	0.000	0.000	0.000	0.000
344	A	373	GLY	0	0.001	-0.015	35.687	-0.003	-0.003	0.000	0.000	0.000	0.000
345	A	374	ALA	0	-0.022	-0.005	35.166	-0.002	-0.002	0.000	0.000	0.000	0.000
346	A	375	HIS	0	0.004	0.005	37.217	0.000	0.000	0.000	0.000	0.000	0.000
347	A	376	GLY	0	0.002	-0.003	38.883	0.000	0.000	0.000	0.000	0.000	0.000
348	A	377	VAL	0	0.017	0.014	40.274	-0.003	-0.003	0.000	0.000	0.000	0.000
349	A	378	VAL	0	-0.007	-0.010	43.592	0.001	0.001	0.000	0.000	0.000	0.000
350	A	379	VAL	0	0.010	0.007	44.291	-0.003	-0.003	0.000	0.000	0.000	0.000
351	A	380	PRO	0	0.027	0.019	47.023	0.001	0.001	0.000	0.000	0.000	0.000
352	A	381	ARG	1	0.859	0.881	43.594	-0.061	-0.061	0.000	0.000	0.000	0.000
353	A	382	SER	0	0.049	0.036	47.426	0.001	0.001	0.000	0.000	0.000	0.000
354	A	383	ARG	1	0.796	0.880	44.961	-0.048	-0.048	0.000	0.000	0.000	0.000
355	A	384	PHE	0	-0.078	-0.042	39.567	0.004	0.004	0.000	0.000	0.000	0.000
356	A	385	LEU	0	0.020	0.011	44.686	-0.001	-0.001	0.000	0.000	0.000	0.000
357	A	386	PRO	0	-0.023	0.001	40.913	-0.001	-0.001	0.000	0.000	0.000	0.000
358	A	387	VAL	0	0.032	0.016	42.519	-0.002	-0.002	0.000	0.000	0.000	0.000
359	A	388	LYS	1	0.824	0.881	36.072	-0.069	-0.069	0.000	0.000	0.000	0.000
360	A	389	THR	0	-0.026	-0.036	40.440	0.000	0.000	0.000	0.000	0.000	0.000
361	A	390	CYS	0	-0.014	0.008	42.910	-0.001	-0.001	0.000	0.000	0.000	0.000
362	A	391	SER	0	0.046	0.025	45.822	-0.002	-0.002	0.000	0.000	0.000	0.000
363	A	392	ASP	-1	-0.783	-0.883	43.329	0.053	0.053	0.000	0.000	0.000	0.000
364	A	393	LEU	0	-0.033	-0.026	46.758	-0.001	-0.001	0.000	0.000	0.000	0.000
365	A	394	LEU	0	0.013	0.024	48.541	-0.002	-0.002	0.000	0.000	0.000	0.000
366	A	395	LEU	0	0.019	0.016	49.282	-0.001	-0.001	0.000	0.000	0.000	0.000
367	A	396	VAL	0	-0.005	0.006	48.714	-0.001	-0.001	0.000	0.000	0.000	0.000
368	A	397	LYS	1	0.827	0.931	51.227	-0.031	-0.031	0.000	0.000	0.000	0.000
369	A	398	SER	0	0.023	0.008	54.001	-0.002	-0.002	0.000	0.000	0.000	0.000
370	A	399	ASP	-1	-0.817	-0.911	56.694	0.028	0.028	0.000	0.000	0.000	0.000
371	A	400	LEU	0	0.010	0.008	54.012	0.000	0.000	0.000	0.000	0.000	0.000
372	A	401	PHE	0	-0.007	-0.008	51.884	0.001	0.001	0.000	0.000	0.000	0.000
373	A	402	ARG	1	0.840	0.917	57.105	-0.028	-0.028	0.000	0.000	0.000	0.000
374	A	403	LEU	0	-0.018	-0.003	54.556	0.001	0.001	0.000	0.000	0.000	0.000
375	A	404	GLU	-1	-0.817	-0.901	56.784	0.025	0.025	0.000	0.000	0.000	0.000
376	A	405	HIS	0	-0.024	-0.027	56.595	0.000	0.000	0.000	0.000	0.000	0.000
377	A	406	GLY	0	0.032	0.013	53.112	0.000	0.000	0.000	0.000	0.000	0.000
378	A	407	SER	0	0.007	0.007	51.790	0.002	0.002	0.000	0.000	0.000	0.000
379	A	408	LEU	0	-0.024	-0.009	50.696	-0.001	-0.001	0.000	0.000	0.000	0.000
380	A	409	LYS	1	0.847	0.920	53.759	-0.027	-0.027	0.000	0.000	0.000	0.000
381	A	410	LEU	0	-0.014	-0.006	54.187	-0.001	-0.001	0.000	0.000	0.000	0.000
382	A	411	ASP	-1	-0.805	-0.892	56.699	0.027	0.027	0.000	0.000	0.000	0.000
383	A	412	PRO	0	0.011	-0.004	60.145	0.001	0.001	0.000	0.000	0.000	0.000
384	A	413	SER	0	-0.009	-0.003	62.232	0.000	0.000	0.000	0.000	0.000	0.000
385	A	414	ARG	1	0.780	0.887	55.844	-0.035	-0.035	0.000	0.000	0.000	0.000
386	A	415	PHE	0	0.015	0.013	59.243	0.001	0.001	0.000	0.000	0.000	0.000
387	A	416	GLY	0	0.005	0.004	56.400	0.000	0.000	0.000	0.000	0.000	0.000
388	A	417	PRO	0	-0.045	-0.014	52.167	0.001	0.001	0.000	0.000	0.000	0.000
389	A	418	ASN	0	0.046	0.002	50.120	-0.002	-0.002	0.000	0.000	0.000	0.000
390	A	419	PRO	0	0.024	0.031	52.524	0.001	0.001	0.000	0.000	0.000	0.000
391	A	420	LEU	0	-0.088	-0.044	47.124	0.002	0.002	0.000	0.000	0.000	0.000
392	A	421	ILE	0	0.082	0.027	49.516	-0.001	-0.001	0.000	0.000	0.000	0.000
393	A	422	LYS	1	0.891	0.956	43.182	-0.055	-0.055	0.000	0.000	0.000	0.000
394	A	423	LEU	0	0.018	0.008	47.939	-0.002	-0.002	0.000	0.000	0.000	0.000
395	A	424	GLY	0	-0.016	-0.002	46.631	0.003	0.003	0.000	0.000	0.000	0.000
396	A	425	SER	0	0.042	-0.004	44.130	-0.001	-0.001	0.000	0.000	0.000	0.000
397	A	426	HIS	0	-0.018	-0.001	45.458	-0.001	-0.001	0.000	0.000	0.000	0.000
398	A	427	PHE	0	0.012	-0.002	47.483	-0.001	-0.001	0.000	0.000	0.000	0.000
399	A	428	LYS	1	0.833	0.934	39.683	-0.052	-0.052	0.000	0.000	0.000	0.000
400	A	429	LYS	1	0.948	0.971	40.714	-0.035	-0.035	0.000	0.000	0.000	0.000
401	A	430	VAL	0	0.088	0.019	44.367	-0.001	-0.001	0.000	0.000	0.000	0.000
402	A	431	SER	0	-0.031	0.001	46.775	-0.001	-0.001	0.000	0.000	0.000	0.000
403	A	432	GLY	0	0.026	0.021	48.007	-0.001	-0.001	0.000	0.000	0.000	0.000
404	A	433	PHE	0	0.034	0.004	48.532	-0.001	-0.001	0.000	0.000	0.000	0.000
405	A	434	ASN	0	-0.014	-0.024	50.299	-0.001	-0.001	0.000	0.000	0.000	0.000
406	A	435	ALA	0	-0.029	-0.007	52.527	-0.001	-0.001	0.000	0.000	0.000	0.000
407	A	436	ARG	1	0.840	0.936	51.067	-0.029	-0.029	0.000	0.000	0.000	0.000
408	A	437	ILE	0	-0.023	-0.018	53.495	0.000	0.000	0.000	0.000	0.000	0.000
409	A	438	PRO	0	0.002	0.018	55.673	0.000	0.000	0.000	0.000	0.000	0.000
410	A	439	HIS	0	-0.016	-0.016	57.623	-0.001	-0.001	0.000	0.000	0.000	0.000
411	A	440	ILE	0	-0.037	-0.013	54.439	0.000	0.000	0.000	0.000	0.000	0.000
412	A	441	PRO	0	-0.018	0.005	56.946	-0.001	-0.001	0.000	0.000	0.000	0.000
413	A	442	LYS	1	0.902	0.946	59.253	-0.022	-0.022	0.000	0.000	0.000	0.000
414	A	443	ILE	0	-0.002	-0.034	55.169	0.000	0.000	0.000	0.000	0.000	0.000
415	A	444	VAL	0	-0.016	0.004	58.797	0.001	0.001	0.000	0.000	0.000	0.000
416	A	445	GLU	-1	-0.848	-0.915	60.660	0.026	0.026	0.000	0.000	0.000	0.000
417	A	446	LEU	0	-0.016	0.013	55.063	0.000	0.000	0.000	0.000	0.000	0.000
418	A	447	ASP	-1	-0.855	-0.939	56.208	0.036	0.036	0.000	0.000	0.000	0.000
419	A	448	HIS	0	-0.008	0.014	51.062	0.002	0.002	0.000	0.000	0.000	0.000
420	A	449	LEU	0	0.026	0.029	53.222	-0.002	-0.002	0.000	0.000	0.000	0.000
421	A	450	THR	0	-0.029	-0.036	50.263	0.003	0.003	0.000	0.000	0.000	0.000
422	A	451	ILE	0	-0.003	0.001	51.188	-0.002	-0.002	0.000	0.000	0.000	0.000
423	A	452	THR	0	0.004	-0.003	49.489	0.002	0.002	0.000	0.000	0.000	0.000
424	A	453	GLY	0	0.030	0.018	50.070	-0.001	-0.001	0.000	0.000	0.000	0.000
425	A	454	ASN	0	-0.048	-0.023	51.704	0.001	0.001	0.000	0.000	0.000	0.000
426	A	455	VAL	0	0.018	0.006	53.524	-0.001	-0.001	0.000	0.000	0.000	0.000
427	A	456	PHE	0	0.009	-0.016	55.317	0.001	0.001	0.000	0.000	0.000	0.000
428	A	457	LEU	0	-0.010	-0.006	57.304	0.000	0.000	0.000	0.000	0.000	0.000
429	A	458	GLY	0	0.037	0.037	59.539	0.000	0.000	0.000	0.000	0.000	0.000
430	A	459	LYS	1	0.862	0.913	62.114	-0.018	-0.018	0.000	0.000	0.000	0.000
431	A	460	ASP	-1	-0.817	-0.903	64.147	0.020	0.020	0.000	0.000	0.000	0.000
432	A	461	VAL	0	0.014	0.052	61.429	0.000	0.000	0.000	0.000	0.000	0.000
433	A	462	THR	0	-0.016	-0.005	62.853	0.000	0.000	0.000	0.000	0.000	0.000
434	A	463	LEU	0	-0.055	-0.027	57.569	0.000	0.000	0.000	0.000	0.000	0.000
435	A	464	ARG	1	0.838	0.910	60.654	-0.024	-0.024	0.000	0.000	0.000	0.000
436	A	465	GLY	0	0.028	0.016	60.474	0.000	0.000	0.000	0.000	0.000	0.000
437	A	466	THR	0	0.005	-0.003	56.672	0.002	0.002	0.000	0.000	0.000	0.000
438	A	467	VAL	0	-0.013	0.011	57.384	-0.001	-0.001	0.000	0.000	0.000	0.000
439	A	468	ILE	0	0.004	-0.004	54.297	0.002	0.002	0.000	0.000	0.000	0.000
440	A	469	ILE	0	0.031	0.036	55.660	-0.001	-0.001	0.000	0.000	0.000	0.000
441	A	470	VAL	0	-0.021	-0.012	53.032	0.002	0.002	0.000	0.000	0.000	0.000
442	A	471	CYS	0	-0.022	0.016	54.351	-0.002	-0.002	0.000	0.000	0.000	0.000
443	A	472	SER	0	0.006	-0.005	53.669	0.001	0.001	0.000	0.000	0.000	0.000
444	A	473	ASP	-1	-0.884	-0.947	49.804	0.033	0.033	0.000	0.000	0.000	0.000
445	A	474	GLY	0	-0.031	-0.013	52.825	-0.001	-0.001	0.000	0.000	0.000	0.000
446	A	475	HIS	0	0.012	0.026	54.771	-0.002	-0.002	0.000	0.000	0.000	0.000
447	A	476	LYS	1	0.815	0.877	56.073	-0.020	-0.020	0.000	0.000	0.000	0.000
448	A	477	ILE	0	-0.028	-0.015	57.934	-0.001	-0.001	0.000	0.000	0.000	0.000
449	A	478	ASP	-1	-0.729	-0.837	59.159	0.022	0.022	0.000	0.000	0.000	0.000
450	A	479	ILE	0	0.001	-0.013	59.650	0.000	0.000	0.000	0.000	0.000	0.000
451	A	480	PRO	0	0.034	0.017	62.779	0.000	0.000	0.000	0.000	0.000	0.000
452	A	481	ASN	0	0.006	-0.001	66.006	0.001	0.001	0.000	0.000	0.000	0.000
453	A	482	GLY	0	0.013	0.008	66.518	0.000	0.000	0.000	0.000	0.000	0.000
454	A	483	SER	0	-0.050	-0.035	65.341	0.000	0.000	0.000	0.000	0.000	0.000
455	A	484	ILE	0	0.013	-0.007	65.510	0.001	0.001	0.000	0.000	0.000	0.000
456	A	485	LEU	0	-0.045	-0.017	61.138	0.000	0.000	0.000	0.000	0.000	0.000
457	A	486	GLU	-1	-0.832	-0.938	63.008	0.026	0.026	0.000	0.000	0.000	0.000
458	A	487	ASN	0	-0.001	0.003	61.769	0.001	0.001	0.000	0.000	0.000	0.000
459	A	488	VAL	0	0.000	0.006	61.428	-0.001	-0.001	0.000	0.000	0.000	0.000
460	A	489	VAL	0	0.008	-0.003	58.086	0.001	0.001	0.000	0.000	0.000	0.000
461	A	490	VAL	0	-0.041	-0.024	59.663	-0.001	-0.001	0.000	0.000	0.000	0.000
462	A	491	THR	0	-0.001	-0.025	57.953	0.001	0.001	0.000	0.000	0.000	0.000
463	A	492	GLY	0	0.005	0.003	59.710	-0.001	-0.001	0.000	0.000	0.000	0.000
464	A	493	ASN	0	-0.059	-0.049	60.006	0.000	0.000	0.000	0.000	0.000	0.000
465	A	494	LEU	0	0.004	0.028	62.028	-0.001	-0.001	0.000	0.000	0.000	0.000
466	A	495	GLN	0	0.012	-0.011	62.298	0.001	0.001	0.000	0.000	0.000	0.000
467	A	496	ILE	0	-0.005	-0.007	64.626	-0.001	-0.001	0.000	0.000	0.000	0.000
468	A	497	LEU	0	-0.033	-0.023	65.290	0.000	0.000	0.000	0.000	0.000	0.000
469	A	498	GLU	-1	-0.954	-0.974	67.868	0.014	0.014	0.000	0.000	0.000	0.000
470	A	499	HIS	0	-0.005	0.010	69.826	0.000	0.000	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:22:VAL)