FMO DATABASE

FMODB ID: YY1K2

Calculation Name: 2RAD-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2RAD

Chain ID: A

ChEMBL ID:

UniProt ID: Q81BN2

Base Structure: X-ray

Registration Date: 2023-03-14

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	OptAll
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	403
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-7336966.168004
FMO2-HF: Nuclear repulsion	7178389.630876
FMO2-HF: Total energy	-158576.537128
FMO2-MP2: Total energy	-159046.471471

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:40:ASN)

Summations of interaction energy for fragment #1(A:40: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.
-3.777	0.172	0.33	-1.54	-2.738	0.004

Interaction energy analysis for fragmet #1(A:40:ASN)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.059 / q_NPA : 0.037

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	42	ILE	0	-0.006	-0.009	3.875	-0.602	1.531	-0.006	-1.040	-1.087	0.003
4	A	43	ALA	0	0.106	0.060	3.901	-0.826	-0.513	0.000	-0.070	-0.244	0.000
5	A	44	LYS	1	0.962	0.974	5.282	-0.837	-0.745	-0.001	-0.002	-0.088	0.000
6	A	45	TRP	0	0.028	0.010	7.754	-0.100	-0.100	0.000	0.000	0.000	0.000
7	A	46	LEU	0	0.049	0.022	5.676	-0.026	-0.026	0.000	0.000	0.000	0.000
8	A	47	GLU	-1	-0.800	-0.883	9.364	1.044	1.044	0.000	0.000	0.000	0.000
9	A	48	ALA	0	-0.034	-0.007	11.538	-0.039	-0.039	0.000	0.000	0.000	0.000
10	A	49	HIS	0	0.025	0.019	12.748	-0.060	-0.060	0.000	0.000	0.000	0.000
11	A	50	ALA	0	0.003	0.022	12.895	-0.040	-0.040	0.000	0.000	0.000	0.000
12	A	51	LYN	0	0.009	0.013	14.682	0.005	0.005	0.000	0.000	0.000	0.000
13	A	52	PRO	0	0.008	0.004	18.505	0.002	0.002	0.000	0.000	0.000	0.000
14	A	53	LEU	0	-0.043	-0.018	19.342	-0.032	-0.032	0.000	0.000	0.000	0.000
15	A	54	LYS	1	0.936	0.964	21.976	-0.181	-0.181	0.000	0.000	0.000	0.000
16	A	55	THR	0	-0.002	-0.014	24.533	0.000	0.000	0.000	0.000	0.000	0.000
17	A	56	THR	0	0.083	0.041	23.634	-0.015	-0.015	0.000	0.000	0.000	0.000
18	A	57	ASN	0	0.032	0.019	25.419	-0.021	-0.021	0.000	0.000	0.000	0.000
19	A	58	PRO	0	0.062	0.018	29.277	-0.001	-0.001	0.000	0.000	0.000	0.000
20	A	59	THR	0	-0.042	-0.001	31.420	-0.009	-0.009	0.000	0.000	0.000	0.000
21	A	60	ALA	0	0.068	0.036	30.327	-0.001	-0.001	0.000	0.000	0.000	0.000
22	A	61	SER	0	-0.002	0.002	29.804	0.008	0.008	0.000	0.000	0.000	0.000
23	A	62	LEU	0	0.024	0.020	29.514	-0.005	-0.005	0.000	0.000	0.000	0.000
24	A	63	ASN	0	0.012	-0.010	28.971	-0.004	-0.004	0.000	0.000	0.000	0.000
25	A	64	ASP	-1	-0.777	-0.850	24.383	0.195	0.195	0.000	0.000	0.000	0.000
26	A	65	LEU	0	0.039	0.017	23.974	0.009	0.009	0.000	0.000	0.000	0.000
27	A	66	LYS	1	0.830	0.905	25.822	-0.120	-0.120	0.000	0.000	0.000	0.000
28	A	67	PRO	0	-0.014	-0.004	22.607	-0.013	-0.013	0.000	0.000	0.000	0.000
29	A	68	LEU	0	0.030	0.013	22.725	-0.013	-0.013	0.000	0.000	0.000	0.000
30	A	69	LYS	1	0.951	0.987	25.282	-0.088	-0.088	0.000	0.000	0.000	0.000
31	A	70	ASN	0	0.008	-0.011	26.129	-0.008	-0.008	0.000	0.000	0.000	0.000
32	A	71	MET	0	-0.032	0.014	19.813	-0.008	-0.008	0.000	0.000	0.000	0.000
33	A	72	VAL	0	0.056	0.023	23.747	-0.009	-0.009	0.000	0.000	0.000	0.000
34	A	73	GLY	0	0.007	0.009	26.244	-0.008	-0.008	0.000	0.000	0.000	0.000
35	A	74	SER	0	-0.022	-0.011	28.754	0.003	0.003	0.000	0.000	0.000	0.000
36	A	75	ALA	0	-0.011	0.012	28.388	-0.005	-0.005	0.000	0.000	0.000	0.000
37	A	76	SER	0	-0.017	-0.007	30.522	0.002	0.002	0.000	0.000	0.000	0.000
38	A	77	ILE	0	0.007	0.007	31.165	0.003	0.003	0.000	0.000	0.000	0.000
39	A	78	VAL	0	-0.026	-0.016	26.334	-0.002	-0.002	0.000	0.000	0.000	0.000
40	A	79	GLY	0	0.025	0.028	26.159	0.002	0.002	0.000	0.000	0.000	0.000
41	A	80	LEU	0	-0.023	-0.020	23.945	0.007	0.007	0.000	0.000	0.000	0.000
42	A	81	GLY	0	0.046	0.020	22.592	-0.003	-0.003	0.000	0.000	0.000	0.000
43	A	82	GLU	-1	-0.792	-0.865	22.306	0.122	0.122	0.000	0.000	0.000	0.000
44	A	83	ALA	0	0.004	-0.005	18.865	-0.013	-0.013	0.000	0.000	0.000	0.000
45	A	84	THR	0	0.027	0.013	20.557	-0.013	-0.013	0.000	0.000	0.000	0.000
46	A	85	HIS	1	0.783	0.887	23.580	-0.074	-0.074	0.000	0.000	0.000	0.000
47	A	86	GLY	0	0.061	0.034	26.171	-0.009	-0.009	0.000	0.000	0.000	0.000
48	A	87	ALA	0	0.034	0.028	23.577	0.005	0.005	0.000	0.000	0.000	0.000
49	A	88	HIS	0	-0.030	-0.030	25.552	-0.002	-0.002	0.000	0.000	0.000	0.000
50	A	89	GLU	-1	-0.771	-0.863	23.089	0.213	0.213	0.000	0.000	0.000	0.000
51	A	90	VAL	0	-0.023	-0.007	21.321	0.006	0.006	0.000	0.000	0.000	0.000
52	A	91	PHE	0	0.018	0.011	23.902	-0.008	-0.008	0.000	0.000	0.000	0.000
53	A	92	THR	0	-0.004	-0.012	26.746	-0.007	-0.007	0.000	0.000	0.000	0.000
54	A	93	MET	0	-0.002	0.015	21.412	-0.012	-0.012	0.000	0.000	0.000	0.000
55	A	94	LYS	1	0.778	0.890	24.448	-0.117	-0.117	0.000	0.000	0.000	0.000
56	A	95	HIS	0	0.070	0.043	26.485	-0.012	-0.012	0.000	0.000	0.000	0.000
57	A	96	ARG	1	0.754	0.851	25.328	-0.191	-0.191	0.000	0.000	0.000	0.000
58	A	97	ILE	0	0.009	0.000	22.904	-0.006	-0.006	0.000	0.000	0.000	0.000
59	A	98	VAL	0	0.011	0.003	27.465	-0.009	-0.009	0.000	0.000	0.000	0.000
60	A	99	LYS	1	0.786	0.895	30.802	-0.116	-0.116	0.000	0.000	0.000	0.000
61	A	100	TYR	0	-0.013	-0.026	28.893	-0.005	-0.005	0.000	0.000	0.000	0.000
62	A	101	LEU	0	-0.019	-0.016	27.707	-0.006	-0.006	0.000	0.000	0.000	0.000
63	A	102	VAL	0	0.006	0.009	31.515	-0.006	-0.006	0.000	0.000	0.000	0.000
64	A	103	SER	0	-0.002	-0.013	34.426	-0.003	-0.003	0.000	0.000	0.000	0.000
65	A	104	GLU	-1	-0.840	-0.888	32.462	0.101	0.101	0.000	0.000	0.000	0.000
66	A	105	LYS	1	0.786	0.896	29.915	-0.068	-0.068	0.000	0.000	0.000	0.000
67	A	106	GLY	0	0.054	0.059	33.941	-0.005	-0.005	0.000	0.000	0.000	0.000
68	A	107	PHE	0	-0.060	-0.032	31.319	-0.004	-0.004	0.000	0.000	0.000	0.000
69	A	108	THR	0	0.017	0.000	35.691	0.003	0.003	0.000	0.000	0.000	0.000
70	A	109	ASN	0	-0.026	-0.019	36.921	-0.002	-0.002	0.000	0.000	0.000	0.000
71	A	110	LEU	0	-0.012	-0.004	32.159	0.003	0.003	0.000	0.000	0.000	0.000
72	A	111	VAL	0	0.039	0.024	33.884	-0.002	-0.002	0.000	0.000	0.000	0.000
73	A	112	LEU	0	0.002	-0.008	32.544	0.006	0.006	0.000	0.000	0.000	0.000
74	A	113	GLU	-1	-0.819	-0.902	28.925	0.053	0.053	0.000	0.000	0.000	0.000
75	A	114	GLU	-1	-0.745	-0.838	32.813	0.050	0.050	0.000	0.000	0.000	0.000
76	A	115	GLY	0	0.007	0.005	36.351	-0.003	-0.003	0.000	0.000	0.000	0.000
77	A	116	TRP	0	0.020	-0.012	39.830	0.003	0.003	0.000	0.000	0.000	0.000
78	A	117	ASP	-1	-0.755	-0.869	41.678	0.028	0.028	0.000	0.000	0.000	0.000
79	A	118	ARG	1	0.848	0.933	40.673	-0.034	-0.034	0.000	0.000	0.000	0.000
80	A	119	ALA	0	0.006	-0.009	40.116	0.002	0.002	0.000	0.000	0.000	0.000
81	A	120	LEU	0	-0.026	0.003	41.997	0.002	0.002	0.000	0.000	0.000	0.000
82	A	121	GLU	-1	-0.771	-0.866	45.441	0.037	0.037	0.000	0.000	0.000	0.000
83	A	122	LEU	0	-0.050	-0.016	39.167	0.002	0.002	0.000	0.000	0.000	0.000
84	A	123	ASP	-1	-0.757	-0.852	42.952	0.042	0.042	0.000	0.000	0.000	0.000
85	A	124	ARG	1	0.900	0.933	43.964	-0.034	-0.034	0.000	0.000	0.000	0.000
86	A	125	TYR	0	-0.017	-0.012	42.830	0.000	0.000	0.000	0.000	0.000	0.000
87	A	126	VAL	0	-0.009	-0.012	40.373	0.001	0.001	0.000	0.000	0.000	0.000
88	A	127	LEU	0	-0.020	0.006	43.773	0.001	0.001	0.000	0.000	0.000	0.000
89	A	128	THR	0	-0.104	-0.074	46.720	-0.001	-0.001	0.000	0.000	0.000	0.000
90	A	129	GLY	0	-0.003	-0.009	47.532	-0.001	-0.001	0.000	0.000	0.000	0.000
91	A	130	LYS	1	0.892	0.967	48.561	-0.035	-0.035	0.000	0.000	0.000	0.000
92	A	131	GLY	0	0.058	0.024	48.776	0.000	0.000	0.000	0.000	0.000	0.000
93	A	132	ASN	0	0.044	0.028	45.762	0.004	0.004	0.000	0.000	0.000	0.000
94	A	133	PRO	0	0.065	0.030	41.482	-0.002	-0.002	0.000	0.000	0.000	0.000
95	A	134	SER	0	-0.017	-0.013	41.611	-0.001	-0.001	0.000	0.000	0.000	0.000
96	A	135	GLN	0	-0.030	-0.008	42.693	-0.002	-0.002	0.000	0.000	0.000	0.000
97	A	136	HIS	0	-0.022	-0.025	43.520	-0.001	-0.001	0.000	0.000	0.000	0.000
98	A	137	LEU	0	-0.017	0.006	36.858	-0.002	-0.002	0.000	0.000	0.000	0.000
99	A	138	THR	0	0.024	-0.033	36.736	-0.003	-0.003	0.000	0.000	0.000	0.000
100	A	139	PRO	0	-0.018	-0.028	37.259	0.005	0.005	0.000	0.000	0.000	0.000
101	A	140	VAL	0	-0.001	0.016	31.456	0.003	0.003	0.000	0.000	0.000	0.000
102	A	141	PHE	0	-0.021	-0.010	30.460	0.008	0.008	0.000	0.000	0.000	0.000
103	A	142	LYS	1	0.779	0.898	34.753	-0.050	-0.050	0.000	0.000	0.000	0.000
104	A	143	THR	0	-0.022	-0.042	32.803	0.001	0.001	0.000	0.000	0.000	0.000
105	A	144	LYS	1	0.936	0.960	35.493	-0.105	-0.105	0.000	0.000	0.000	0.000
106	A	145	GLU	-1	-0.703	-0.815	30.657	0.120	0.120	0.000	0.000	0.000	0.000
107	A	146	MET	0	-0.028	-0.004	32.345	0.002	0.002	0.000	0.000	0.000	0.000
108	A	147	LEU	0	-0.018	-0.008	34.919	-0.006	-0.006	0.000	0.000	0.000	0.000
109	A	148	ASP	-1	-0.891	-0.954	35.102	0.099	0.099	0.000	0.000	0.000	0.000
110	A	149	LEU	0	-0.051	-0.015	32.401	-0.001	-0.001	0.000	0.000	0.000	0.000
111	A	150	LEU	0	0.019	0.001	35.431	-0.004	-0.004	0.000	0.000	0.000	0.000
112	A	151	ASP	-1	-0.755	-0.824	38.742	0.065	0.065	0.000	0.000	0.000	0.000
113	A	152	TRP	0	0.044	0.010	35.825	0.000	0.000	0.000	0.000	0.000	0.000
114	A	153	ILE	0	-0.003	-0.006	35.877	-0.002	-0.002	0.000	0.000	0.000	0.000
115	A	154	ARG	1	0.869	0.920	39.688	-0.065	-0.065	0.000	0.000	0.000	0.000
116	A	155	GLN	0	-0.090	-0.054	40.781	0.000	0.000	0.000	0.000	0.000	0.000
117	A	156	TYR	0	-0.079	-0.044	40.083	-0.001	-0.001	0.000	0.000	0.000	0.000
118	A	157	ASN	0	0.023	-0.026	42.222	-0.003	-0.003	0.000	0.000	0.000	0.000
119	A	158	ALA	0	0.010	0.024	44.802	-0.003	-0.003	0.000	0.000	0.000	0.000
120	A	159	ASN	0	0.013	0.021	44.456	-0.005	-0.005	0.000	0.000	0.000	0.000
121	A	160	PRO	0	0.042	0.006	47.379	-0.001	-0.001	0.000	0.000	0.000	0.000
122	A	161	LYN	0	0.020	0.040	46.998	-0.003	-0.003	0.000	0.000	0.000	0.000
123	A	162	HIS	0	-0.012	0.004	42.244	0.002	0.002	0.000	0.000	0.000	0.000
124	A	163	LYS	1	0.858	0.893	45.358	-0.044	-0.044	0.000	0.000	0.000	0.000
125	A	164	SER	0	-0.001	0.012	42.579	-0.003	-0.003	0.000	0.000	0.000	0.000
126	A	165	LYS	1	0.825	0.915	42.862	-0.045	-0.045	0.000	0.000	0.000	0.000
127	A	166	VAL	0	-0.025	-0.008	37.856	-0.001	-0.001	0.000	0.000	0.000	0.000
128	A	167	ARG	1	0.826	0.905	40.732	-0.035	-0.035	0.000	0.000	0.000	0.000
129	A	168	VAL	0	-0.016	-0.020	38.028	0.004	0.004	0.000	0.000	0.000	0.000
130	A	169	ILE	0	-0.002	0.002	38.191	-0.003	-0.003	0.000	0.000	0.000	0.000
131	A	170	GLY	0	0.014	0.019	37.235	0.004	0.004	0.000	0.000	0.000	0.000
132	A	171	MET	0	-0.024	-0.026	30.271	-0.005	-0.005	0.000	0.000	0.000	0.000
133	A	172	ASP	-1	-0.767	-0.855	35.318	0.022	0.022	0.000	0.000	0.000	0.000
134	A	173	ILE	0	-0.009	-0.026	37.200	0.001	0.001	0.000	0.000	0.000	0.000
135	A	174	GLN	0	-0.045	-0.043	35.583	-0.003	-0.003	0.000	0.000	0.000	0.000
136	A	175	SER	0	-0.038	-0.021	40.710	0.000	0.000	0.000	0.000	0.000	0.000
137	A	176	VAL	0	-0.039	-0.010	44.140	0.001	0.001	0.000	0.000	0.000	0.000
138	A	177	ASN	0	0.019	0.000	46.309	-0.002	-0.002	0.000	0.000	0.000	0.000
139	A	178	GLU	-1	-0.846	-0.945	49.115	0.017	0.017	0.000	0.000	0.000	0.000
140	A	179	ASN	0	-0.034	0.004	47.802	-0.001	-0.001	0.000	0.000	0.000	0.000
141	A	180	VAL	0	-0.004	0.009	46.821	0.000	0.000	0.000	0.000	0.000	0.000
142	A	181	TYR	0	0.019	-0.028	49.875	-0.001	-0.001	0.000	0.000	0.000	0.000
143	A	182	ASN	0	-0.011	-0.019	53.384	-0.001	-0.001	0.000	0.000	0.000	0.000
144	A	183	ASN	0	-0.046	-0.020	50.568	0.000	0.000	0.000	0.000	0.000	0.000
145	A	184	ILE	0	-0.012	-0.003	51.274	-0.001	-0.001	0.000	0.000	0.000	0.000
146	A	185	ILE	0	-0.023	-0.010	54.840	-0.001	-0.001	0.000	0.000	0.000	0.000
147	A	186	GLU	-1	-0.787	-0.897	57.721	0.015	0.015	0.000	0.000	0.000	0.000
148	A	187	TYR	0	-0.008	-0.002	56.140	0.000	0.000	0.000	0.000	0.000	0.000
149	A	188	ILE	0	-0.080	-0.044	57.382	-0.001	-0.001	0.000	0.000	0.000	0.000
150	A	189	LYS	1	0.825	0.909	60.634	-0.014	-0.014	0.000	0.000	0.000	0.000
151	A	190	ALA	0	0.003	-0.004	60.814	0.000	0.000	0.000	0.000	0.000	0.000
152	A	191	ASN	0	-0.065	-0.026	59.143	0.000	0.000	0.000	0.000	0.000	0.000
153	A	192	ASN	0	0.002	-0.027	62.734	-0.001	-0.001	0.000	0.000	0.000	0.000
154	A	193	SER	0	0.082	0.066	64.511	0.000	0.000	0.000	0.000	0.000	0.000
155	A	194	LYS	1	0.841	0.922	66.326	-0.005	-0.005	0.000	0.000	0.000	0.000
156	A	195	LEU	0	0.002	-0.004	61.622	-0.001	-0.001	0.000	0.000	0.000	0.000
157	A	196	LEU	0	0.030	0.033	62.229	-0.001	-0.001	0.000	0.000	0.000	0.000
158	A	197	PRO	0	0.034	0.010	63.664	0.000	0.000	0.000	0.000	0.000	0.000
159	A	198	ARG	1	0.868	0.942	60.867	-0.002	-0.002	0.000	0.000	0.000	0.000
160	A	199	VAL	0	-0.017	-0.007	58.309	-0.001	-0.001	0.000	0.000	0.000	0.000
161	A	200	GLU	-1	-0.804	-0.934	59.692	0.011	0.011	0.000	0.000	0.000	0.000
162	A	201	GLU	-1	-0.853	-0.906	61.225	0.005	0.005	0.000	0.000	0.000	0.000
163	A	202	LYS	1	0.834	0.887	58.144	-0.001	-0.001	0.000	0.000	0.000	0.000
164	A	203	ILE	0	0.009	0.011	55.410	0.000	0.000	0.000	0.000	0.000	0.000
165	A	204	LYS	1	0.823	0.912	56.697	-0.006	-0.006	0.000	0.000	0.000	0.000
166	A	205	GLY	0	-0.001	0.009	58.610	0.000	0.000	0.000	0.000	0.000	0.000
167	A	206	LEU	0	-0.008	0.001	52.153	-0.001	-0.001	0.000	0.000	0.000	0.000
168	A	207	ILE	0	0.048	0.029	53.193	0.000	0.000	0.000	0.000	0.000	0.000
169	A	208	PRO	0	-0.034	-0.020	52.893	0.001	0.001	0.000	0.000	0.000	0.000
170	A	209	VAL	0	-0.001	-0.009	52.195	0.000	0.000	0.000	0.000	0.000	0.000
171	A	210	THR	0	0.016	0.023	48.532	-0.001	-0.001	0.000	0.000	0.000	0.000
172	A	211	LYS	1	0.811	0.905	47.663	-0.012	-0.012	0.000	0.000	0.000	0.000
173	A	212	ASP	-1	-0.809	-0.874	45.302	0.016	0.016	0.000	0.000	0.000	0.000
174	A	213	MET	0	0.041	0.015	38.673	-0.002	-0.002	0.000	0.000	0.000	0.000
175	A	214	ASN	0	0.024	0.023	43.745	-0.002	-0.002	0.000	0.000	0.000	0.000
176	A	215	THR	0	-0.072	-0.042	46.208	-0.002	-0.002	0.000	0.000	0.000	0.000
177	A	216	PHE	0	-0.021	-0.013	47.187	-0.001	-0.001	0.000	0.000	0.000	0.000
178	A	217	GLU	-1	-0.860	-0.937	43.429	-0.006	-0.006	0.000	0.000	0.000	0.000
179	A	218	SER	0	-0.070	-0.051	47.046	-0.001	-0.001	0.000	0.000	0.000	0.000
180	A	219	LEU	0	-0.036	0.002	50.277	0.001	0.001	0.000	0.000	0.000	0.000
181	A	220	THR	0	-0.006	-0.008	52.508	-0.002	-0.002	0.000	0.000	0.000	0.000
182	A	221	LYS	1	0.813	0.879	54.149	0.008	0.008	0.000	0.000	0.000	0.000
183	A	222	GLU	-1	-0.771	-0.879	55.392	-0.005	-0.005	0.000	0.000	0.000	0.000
184	A	223	GLU	-1	-0.823	-0.910	49.775	-0.006	-0.006	0.000	0.000	0.000	0.000
185	A	224	LYS	1	0.923	0.962	49.576	0.015	0.015	0.000	0.000	0.000	0.000
186	A	225	GLU	-1	-0.907	-0.985	51.790	-0.008	-0.008	0.000	0.000	0.000	0.000
187	A	226	LYS	1	0.937	1.008	54.417	0.000	0.000	0.000	0.000	0.000	0.000
188	A	227	TYR	0	-0.002	-0.025	52.543	0.001	0.001	0.000	0.000	0.000	0.000
189	A	228	VAL	0	0.040	0.028	49.154	0.001	0.001	0.000	0.000	0.000	0.000
190	A	229	LEU	0	0.006	-0.007	51.634	0.000	0.000	0.000	0.000	0.000	0.000
191	A	230	ASP	-1	-0.815	-0.882	54.713	0.001	0.001	0.000	0.000	0.000	0.000
192	A	231	ALA	0	0.006	0.006	50.504	0.001	0.001	0.000	0.000	0.000	0.000
193	A	232	LYS	1	0.923	0.968	47.729	0.006	0.006	0.000	0.000	0.000	0.000
194	A	233	THR	0	-0.036	-0.026	52.872	0.000	0.000	0.000	0.000	0.000	0.000
195	A	234	ILE	0	-0.045	-0.018	54.122	0.000	0.000	0.000	0.000	0.000	0.000
196	A	235	SER	0	-0.034	-0.043	50.086	0.001	0.001	0.000	0.000	0.000	0.000
197	A	236	ALA	0	0.002	-0.003	53.128	0.000	0.000	0.000	0.000	0.000	0.000
198	A	237	LEU	0	0.006	0.012	55.697	0.000	0.000	0.000	0.000	0.000	0.000
199	A	238	LEU	0	-0.009	-0.016	53.377	0.000	0.000	0.000	0.000	0.000	0.000
200	A	239	GLU	-1	-0.812	-0.883	53.569	0.004	0.004	0.000	0.000	0.000	0.000
201	A	240	GLU	-1	-0.911	-0.946	56.577	-0.001	-0.001	0.000	0.000	0.000	0.000
202	A	241	ASN	0	-0.019	-0.019	60.056	0.000	0.000	0.000	0.000	0.000	0.000
203	A	242	LYS	1	0.858	0.938	52.941	-0.004	-0.004	0.000	0.000	0.000	0.000
204	A	243	SER	0	-0.040	-0.033	58.762	0.001	0.001	0.000	0.000	0.000	0.000
205	A	244	TYR	0	-0.053	-0.023	61.734	0.000	0.000	0.000	0.000	0.000	0.000
206	A	245	LEU	0	0.042	0.034	58.346	0.001	0.001	0.000	0.000	0.000	0.000
207	A	246	ASN	0	0.048	0.035	58.409	0.000	0.000	0.000	0.000	0.000	0.000
208	A	247	GLY	0	0.081	0.041	56.165	0.001	0.001	0.000	0.000	0.000	0.000
209	A	248	LYS	1	0.902	0.940	54.357	-0.009	-0.009	0.000	0.000	0.000	0.000
210	A	249	SER	0	-0.043	-0.008	53.987	0.001	0.001	0.000	0.000	0.000	0.000
211	A	250	LYS	1	0.981	0.961	50.000	-0.022	-0.022	0.000	0.000	0.000	0.000
212	A	251	GLU	-1	-0.885	-0.935	50.199	0.020	0.020	0.000	0.000	0.000	0.000
213	A	252	PHE	0	0.049	0.030	52.041	0.000	0.000	0.000	0.000	0.000	0.000
214	A	253	ALA	0	-0.008	0.002	48.159	-0.001	-0.001	0.000	0.000	0.000	0.000
215	A	254	TRP	0	0.020	0.002	44.207	0.000	0.000	0.000	0.000	0.000	0.000
216	A	255	ILE	0	-0.012	0.010	48.591	0.000	0.000	0.000	0.000	0.000	0.000
217	A	256	LYS	1	0.860	0.915	49.925	-0.004	-0.004	0.000	0.000	0.000	0.000
218	A	257	GLN	0	-0.026	0.001	42.189	-0.003	-0.003	0.000	0.000	0.000	0.000
219	A	258	ASN	0	0.017	-0.012	46.296	0.001	0.001	0.000	0.000	0.000	0.000
220	A	259	ALA	0	0.021	-0.003	48.108	0.000	0.000	0.000	0.000	0.000	0.000
221	A	260	ARG	1	0.865	0.929	42.480	-0.004	-0.004	0.000	0.000	0.000	0.000
222	A	261	ILE	0	-0.021	0.003	42.434	-0.001	-0.001	0.000	0.000	0.000	0.000
223	A	262	ILE	0	-0.022	-0.003	45.207	-0.001	-0.001	0.000	0.000	0.000	0.000
224	A	263	GLU	-1	-0.846	-0.917	46.887	0.000	0.000	0.000	0.000	0.000	0.000
225	A	264	GLN	0	-0.015	-0.008	40.888	0.000	0.000	0.000	0.000	0.000	0.000
226	A	265	PHE	0	0.011	0.017	43.226	-0.002	-0.002	0.000	0.000	0.000	0.000
227	A	266	THR	0	-0.013	-0.015	44.316	-0.001	-0.001	0.000	0.000	0.000	0.000
228	A	267	THR	0	-0.004	-0.005	43.714	-0.003	-0.003	0.000	0.000	0.000	0.000
229	A	268	MET	0	-0.055	-0.023	39.416	-0.002	-0.002	0.000	0.000	0.000	0.000
230	A	269	LEU	0	0.027	0.020	41.548	-0.002	-0.002	0.000	0.000	0.000	0.000
231	A	270	ALA	0	0.031	0.021	43.758	-0.001	-0.001	0.000	0.000	0.000	0.000
232	A	271	THR	0	-0.068	-0.047	44.213	-0.001	-0.001	0.000	0.000	0.000	0.000
233	A	272	PRO	0	-0.072	-0.019	41.175	-0.002	-0.002	0.000	0.000	0.000	0.000
234	A	273	PRO	0	-0.025	0.003	43.390	0.001	0.001	0.000	0.000	0.000	0.000
235	A	274	ASP	-1	-0.820	-0.928	42.864	-0.031	-0.031	0.000	0.000	0.000	0.000
236	A	275	LYS	1	0.891	0.959	39.141	0.030	0.030	0.000	0.000	0.000	0.000
237	A	276	PRO	0	0.083	0.033	35.931	0.002	0.002	0.000	0.000	0.000	0.000
238	A	277	ALA	0	0.012	0.004	34.215	0.003	0.003	0.000	0.000	0.000	0.000
239	A	278	ASP	-1	-0.845	-0.942	35.217	-0.025	-0.025	0.000	0.000	0.000	0.000
240	A	279	PHE	0	-0.035	-0.001	36.336	0.003	0.003	0.000	0.000	0.000	0.000
241	A	280	TYR	0	0.026	-0.001	32.467	0.003	0.003	0.000	0.000	0.000	0.000
242	A	281	LEU	0	0.000	-0.003	33.153	0.003	0.003	0.000	0.000	0.000	0.000
243	A	282	LYS	1	0.844	0.924	34.634	0.014	0.014	0.000	0.000	0.000	0.000
244	A	283	HIS	1	0.859	0.907	33.205	-0.015	-0.015	0.000	0.000	0.000	0.000
245	A	284	ASP	-1	-0.728	-0.852	30.117	0.021	0.021	0.000	0.000	0.000	0.000
246	A	285	ILE	0	-0.014	-0.001	33.437	0.002	0.002	0.000	0.000	0.000	0.000
247	A	286	ALA	0	0.041	0.027	35.797	0.002	0.002	0.000	0.000	0.000	0.000
248	A	287	MET	0	-0.056	-0.016	31.097	0.004	0.004	0.000	0.000	0.000	0.000
249	A	288	TYR	0	-0.019	-0.018	32.813	0.003	0.003	0.000	0.000	0.000	0.000
250	A	289	GLU	-1	-0.845	-0.907	34.287	0.003	0.003	0.000	0.000	0.000	0.000
251	A	290	ASN	0	0.001	0.008	37.802	0.000	0.000	0.000	0.000	0.000	0.000
252	A	291	ALA	0	-0.003	-0.001	33.607	0.003	0.003	0.000	0.000	0.000	0.000
253	A	292	LYS	1	0.812	0.891	35.698	-0.003	-0.003	0.000	0.000	0.000	0.000
254	A	293	TRP	0	0.041	0.024	36.827	0.002	0.002	0.000	0.000	0.000	0.000
255	A	294	THR	0	0.016	-0.012	37.653	0.001	0.001	0.000	0.000	0.000	0.000
256	A	295	GLU	-1	-0.830	-0.892	35.610	0.020	0.020	0.000	0.000	0.000	0.000
257	A	296	GLU	-1	-0.825	-0.878	38.187	0.008	0.008	0.000	0.000	0.000	0.000
258	A	297	HIS	0	-0.081	-0.036	41.095	-0.003	-0.003	0.000	0.000	0.000	0.000
259	A	298	LEU	0	-0.033	-0.010	41.412	0.001	0.001	0.000	0.000	0.000	0.000
260	A	299	GLY	0	0.031	0.043	40.170	0.003	0.003	0.000	0.000	0.000	0.000
261	A	300	LYS	1	0.824	0.905	34.206	-0.049	-0.049	0.000	0.000	0.000	0.000
262	A	301	THR	0	0.011	0.002	33.708	0.003	0.003	0.000	0.000	0.000	0.000
263	A	302	ILE	0	-0.037	-0.018	29.448	0.001	0.001	0.000	0.000	0.000	0.000
264	A	303	VAL	0	0.047	0.009	29.409	-0.003	-0.003	0.000	0.000	0.000	0.000
265	A	304	TRP	0	0.014	0.004	28.461	0.006	0.006	0.000	0.000	0.000	0.000
266	A	305	GLY	0	0.050	0.012	27.411	-0.007	-0.007	0.000	0.000	0.000	0.000
267	A	306	HIS	0	-0.002	0.011	22.721	0.002	0.002	0.000	0.000	0.000	0.000
268	A	307	ASN	0	0.014	-0.027	18.455	-0.018	-0.018	0.000	0.000	0.000	0.000
269	A	308	GLY	0	0.026	0.006	22.100	-0.010	-0.010	0.000	0.000	0.000	0.000
270	A	309	HIS	1	0.811	0.896	23.455	-0.045	-0.045	0.000	0.000	0.000	0.000
271	A	310	VAL	0	-0.005	0.005	23.643	-0.006	-0.006	0.000	0.000	0.000	0.000
272	A	311	SER	0	-0.003	0.008	20.761	0.002	0.002	0.000	0.000	0.000	0.000
273	A	312	LYS	1	0.751	0.865	21.913	-0.027	-0.027	0.000	0.000	0.000	0.000
274	A	313	THR	0	-0.015	-0.021	19.147	-0.019	-0.019	0.000	0.000	0.000	0.000
275	A	314	ASN	0	-0.057	-0.025	21.842	0.023	0.023	0.000	0.000	0.000	0.000
276	A	315	MET	0	0.013	0.015	19.194	-0.002	-0.002	0.000	0.000	0.000	0.000
277	A	316	LEU	0	0.028	0.004	21.170	0.006	0.006	0.000	0.000	0.000	0.000
278	A	317	SER	0	0.013	0.012	23.240	0.001	0.001	0.000	0.000	0.000	0.000
279	A	318	PHE	0	0.010	0.009	23.678	-0.005	-0.005	0.000	0.000	0.000	0.000
280	A	319	ILE	0	-0.014	0.002	26.989	0.001	0.001	0.000	0.000	0.000	0.000
281	A	320	TYR	0	0.007	0.005	27.990	0.002	0.002	0.000	0.000	0.000	0.000
282	A	321	PRO	0	0.007	0.012	28.223	-0.004	-0.004	0.000	0.000	0.000	0.000
283	A	322	LYS	1	0.769	0.851	28.362	0.020	0.020	0.000	0.000	0.000	0.000
284	A	323	VAL	0	0.009	0.008	25.209	0.004	0.004	0.000	0.000	0.000	0.000
285	A	324	ALA	0	0.019	0.000	28.640	-0.003	-0.003	0.000	0.000	0.000	0.000
286	A	325	GLY	0	0.010	0.001	26.198	-0.002	-0.002	0.000	0.000	0.000	0.000
287	A	326	GLN	0	0.015	0.012	25.296	0.001	0.001	0.000	0.000	0.000	0.000
288	A	327	HIS	0	0.056	0.040	27.408	-0.006	-0.006	0.000	0.000	0.000	0.000
289	A	328	LEU	0	-0.022	-0.005	29.266	-0.001	-0.001	0.000	0.000	0.000	0.000
290	A	329	ALA	0	-0.017	-0.018	26.255	0.000	0.000	0.000	0.000	0.000	0.000
291	A	330	GLU	-1	-0.860	-0.906	28.237	-0.032	-0.032	0.000	0.000	0.000	0.000
292	A	331	TYR	0	-0.060	-0.039	30.686	-0.002	-0.002	0.000	0.000	0.000	0.000
293	A	332	TYR	0	-0.059	-0.051	31.093	0.001	0.001	0.000	0.000	0.000	0.000
294	A	333	GLY	0	0.059	0.040	29.226	0.001	0.001	0.000	0.000	0.000	0.000
295	A	334	LYS	1	0.840	0.888	21.752	0.013	0.013	0.000	0.000	0.000	0.000
296	A	335	ARG	1	0.863	0.921	27.999	-0.006	-0.006	0.000	0.000	0.000	0.000
297	A	336	TYR	0	0.006	-0.009	25.870	0.008	0.008	0.000	0.000	0.000	0.000
298	A	337	VAL	0	-0.010	0.003	23.580	-0.004	-0.004	0.000	0.000	0.000	0.000
299	A	338	SER	0	-0.014	-0.006	21.823	-0.002	-0.002	0.000	0.000	0.000	0.000
300	A	339	ILE	0	-0.024	-0.011	20.728	0.000	0.000	0.000	0.000	0.000	0.000
301	A	340	GLY	0	0.055	0.037	18.764	-0.008	-0.008	0.000	0.000	0.000	0.000
302	A	341	THR	0	-0.026	-0.042	18.325	0.019	0.019	0.000	0.000	0.000	0.000
303	A	342	SER	0	-0.042	-0.026	13.176	-0.021	-0.021	0.000	0.000	0.000	0.000
304	A	343	VAL	0	0.039	0.026	15.140	-0.001	-0.001	0.000	0.000	0.000	0.000
305	A	344	TYR	0	-0.024	0.020	9.922	-0.016	-0.016	0.000	0.000	0.000	0.000
306	A	345	GLU	-1	-0.731	-0.840	14.185	0.345	0.345	0.000	0.000	0.000	0.000
307	A	346	GLY	0	-0.027	-0.010	16.905	-0.016	-0.016	0.000	0.000	0.000	0.000
308	A	347	GLN	0	-0.032	-0.014	20.747	-0.006	-0.006	0.000	0.000	0.000	0.000
309	A	348	TYR	0	-0.083	-0.078	21.624	0.015	0.015	0.000	0.000	0.000	0.000
310	A	349	ASN	0	-0.037	-0.027	25.810	-0.010	-0.010	0.000	0.000	0.000	0.000
311	A	350	VAL	0	-0.022	-0.012	26.657	0.004	0.004	0.000	0.000	0.000	0.000
312	A	351	LYS	1	0.884	0.936	29.165	-0.046	-0.046	0.000	0.000	0.000	0.000
313	A	352	ASN	0	0.052	0.022	30.622	-0.003	-0.003	0.000	0.000	0.000	0.000
314	A	353	SER	0	0.016	-0.022	32.150	-0.002	-0.002	0.000	0.000	0.000	0.000
315	A	354	ASP	-1	-0.907	-0.925	33.269	0.023	0.023	0.000	0.000	0.000	0.000
316	A	355	GLY	0	0.002	0.012	35.512	-0.002	-0.002	0.000	0.000	0.000	0.000
317	A	356	GLU	-1	-0.898	-0.939	36.606	0.053	0.053	0.000	0.000	0.000	0.000
318	A	357	PHE	0	-0.077	-0.055	30.492	0.004	0.004	0.000	0.000	0.000	0.000
319	A	358	GLY	0	0.041	0.018	32.497	-0.001	-0.001	0.000	0.000	0.000	0.000
320	A	359	PRO	0	-0.007	0.001	29.722	0.003	0.003	0.000	0.000	0.000	0.000
321	A	360	TYR	0	-0.028	-0.021	29.079	0.007	0.007	0.000	0.000	0.000	0.000
322	A	361	GLY	0	0.044	0.043	25.566	-0.003	-0.003	0.000	0.000	0.000	0.000
323	A	362	THR	0	-0.033	-0.049	21.317	0.011	0.011	0.000	0.000	0.000	0.000
324	A	363	LEU	0	-0.060	-0.013	17.025	-0.016	-0.016	0.000	0.000	0.000	0.000
325	A	364	LYS	1	0.852	0.905	16.640	-0.153	-0.153	0.000	0.000	0.000	0.000
326	A	365	SER	0	-0.037	-0.030	11.742	-0.060	-0.060	0.000	0.000	0.000	0.000
327	A	366	ASP	-1	-0.824	-0.908	11.114	0.354	0.354	0.000	0.000	0.000	0.000
328	A	367	ASP	-1	-0.803	-0.903	8.926	-0.082	-0.082	0.000	0.000	0.000	0.000
329	A	368	PRO	0	-0.005	-0.002	4.332	0.186	0.297	-0.001	-0.010	-0.099	0.000
330	A	369	ASN	0	-0.030	-0.021	4.520	1.476	1.659	-0.001	-0.015	-0.167	0.000
331	A	370	SER	0	0.003	0.004	6.483	0.104	0.104	0.000	0.000	0.000	0.000
332	A	371	TYR	0	-0.026	-0.045	7.156	0.467	0.467	0.000	0.000	0.000	0.000
333	A	372	ASN	0	-0.015	-0.011	8.432	0.062	0.062	0.000	0.000	0.000	0.000
334	A	373	TYR	0	0.061	0.050	4.653	0.150	0.231	-0.001	-0.008	-0.071	0.000
335	A	374	ILE	0	-0.027	-0.012	2.921	-1.006	0.030	0.340	-0.395	-0.982	0.001
336	A	375	PHE	0	-0.029	-0.033	5.405	-0.319	-0.319	0.000	0.000	0.000	0.000
337	A	376	GLY	0	0.077	0.028	8.599	-0.069	-0.069	0.000	0.000	0.000	0.000
338	A	377	GLN	0	-0.033	0.003	5.224	-0.559	-0.559	0.000	0.000	0.000	0.000
339	A	378	VAL	0	-0.074	-0.031	8.008	0.115	0.115	0.000	0.000	0.000	0.000
340	A	379	LYS	1	0.847	0.915	8.979	-1.800	-1.800	0.000	0.000	0.000	0.000
341	A	380	LYS	1	0.803	0.888	13.544	-0.701	-0.701	0.000	0.000	0.000	0.000
342	A	381	ASP	-1	-0.858	-0.919	15.628	0.472	0.472	0.000	0.000	0.000	0.000
343	A	382	GLN	0	0.003	-0.010	18.023	-0.034	-0.034	0.000	0.000	0.000	0.000
344	A	383	PHE	0	-0.047	-0.020	11.223	-0.017	-0.017	0.000	0.000	0.000	0.000
345	A	384	PHE	0	0.013	0.000	16.700	-0.013	-0.013	0.000	0.000	0.000	0.000
346	A	385	ILE	0	-0.010	-0.002	11.454	0.006	0.006	0.000	0.000	0.000	0.000
347	A	386	ASP	-1	-0.783	-0.870	15.637	0.036	0.036	0.000	0.000	0.000	0.000
348	A	387	LEU	0	-0.004	-0.006	12.157	-0.006	-0.006	0.000	0.000	0.000	0.000
349	A	388	ARG	1	0.760	0.843	14.635	-0.082	-0.082	0.000	0.000	0.000	0.000
350	A	389	LYS	1	0.798	0.891	15.675	-0.150	-0.150	0.000	0.000	0.000	0.000
351	A	390	ALA	0	0.018	0.026	11.826	0.004	0.004	0.000	0.000	0.000	0.000
352	A	391	ASN	0	0.002	-0.021	13.018	-0.013	-0.013	0.000	0.000	0.000	0.000
353	A	392	GLY	0	0.052	0.033	12.119	0.000	0.000	0.000	0.000	0.000	0.000
354	A	393	VAL	0	0.060	0.018	6.458	0.048	0.048	0.000	0.000	0.000	0.000
355	A	394	THR	0	-0.005	0.010	7.495	-0.069	-0.069	0.000	0.000	0.000	0.000
356	A	395	LYS	1	0.916	0.957	8.446	0.252	0.252	0.000	0.000	0.000	0.000
357	A	396	THR	0	0.004	0.004	9.524	0.054	0.054	0.000	0.000	0.000	0.000
358	A	397	TRP	0	0.038	0.026	5.580	-0.153	-0.153	0.000	0.000	0.000	0.000
359	A	398	LEU	0	-0.014	-0.008	8.291	0.150	0.150	0.000	0.000	0.000	0.000
360	A	399	ASN	0	-0.086	-0.064	10.936	0.089	0.089	0.000	0.000	0.000	0.000
361	A	400	GLU	-1	-0.775	-0.866	8.607	-0.724	-0.724	0.000	0.000	0.000	0.000
362	A	401	GLN	0	-0.077	-0.023	12.466	0.049	0.049	0.000	0.000	0.000	0.000
363	A	402	HIS	1	0.842	0.912	7.827	0.189	0.189	0.000	0.000	0.000	0.000
364	A	403	PRO	0	0.088	0.050	10.759	0.043	0.043	0.000	0.000	0.000	0.000
365	A	404	ILE	0	-0.044	-0.026	11.462	0.134	0.134	0.000	0.000	0.000	0.000
366	A	405	PHE	0	0.008	-0.011	13.889	-0.053	-0.053	0.000	0.000	0.000	0.000
367	A	406	ALA	0	-0.004	0.000	16.632	-0.003	-0.003	0.000	0.000	0.000	0.000
368	A	407	GLY	0	-0.009	-0.012	19.831	-0.009	-0.009	0.000	0.000	0.000	0.000
369	A	408	ILE	0	-0.012	-0.004	22.169	-0.007	-0.007	0.000	0.000	0.000	0.000
370	A	409	THR	0	-0.011	-0.021	25.214	0.008	0.008	0.000	0.000	0.000	0.000
371	A	410	THR	0	0.001	0.001	28.268	0.004	0.004	0.000	0.000	0.000	0.000
372	A	411	GLU	-1	-0.774	-0.845	24.764	0.100	0.100	0.000	0.000	0.000	0.000
373	A	412	GLY	0	0.045	0.007	27.696	0.000	0.000	0.000	0.000	0.000	0.000
374	A	413	PRO	0	-0.033	-0.015	27.401	0.002	0.002	0.000	0.000	0.000	0.000
375	A	414	ASP	-1	-0.887	-0.933	26.861	-0.034	-0.034	0.000	0.000	0.000	0.000
376	A	415	ILE	0	-0.056	-0.019	26.062	-0.003	-0.003	0.000	0.000	0.000	0.000
377	A	416	PRO	0	-0.016	0.009	21.916	0.006	0.006	0.000	0.000	0.000	0.000
378	A	417	LYS	1	0.926	0.934	19.999	-0.067	-0.067	0.000	0.000	0.000	0.000
379	A	418	THR	0	-0.045	-0.031	15.619	0.033	0.033	0.000	0.000	0.000	0.000
380	A	419	VAL	0	0.008	0.010	16.997	-0.032	-0.032	0.000	0.000	0.000	0.000
381	A	420	ASP	-1	-0.835	-0.914	14.122	-0.070	-0.070	0.000	0.000	0.000	0.000
382	A	421	ILE	0	-0.031	-0.017	13.826	-0.015	-0.015	0.000	0.000	0.000	0.000
383	A	422	SER	0	0.014	0.002	13.375	-0.002	-0.002	0.000	0.000	0.000	0.000
384	A	423	LEU	0	0.017	0.010	11.253	0.002	0.002	0.000	0.000	0.000	0.000
385	A	424	GLY	0	0.009	-0.009	13.561	0.015	0.015	0.000	0.000	0.000	0.000
386	A	425	LYS	1	0.834	0.916	15.036	0.161	0.161	0.000	0.000	0.000	0.000
387	A	426	ALA	0	-0.043	0.014	17.030	0.003	0.003	0.000	0.000	0.000	0.000
388	A	427	PHE	0	0.015	-0.001	16.590	0.008	0.008	0.000	0.000	0.000	0.000
389	A	428	ASP	-1	-0.742	-0.857	17.687	0.009	0.009	0.000	0.000	0.000	0.000
390	A	429	ILE	0	-0.041	-0.027	17.599	-0.001	-0.001	0.000	0.000	0.000	0.000
391	A	430	LEU	0	0.021	0.025	12.493	-0.007	-0.007	0.000	0.000	0.000	0.000
392	A	431	VAL	0	-0.007	-0.026	16.168	0.011	0.011	0.000	0.000	0.000	0.000
393	A	432	GLN	0	0.018	0.023	12.739	-0.066	-0.066	0.000	0.000	0.000	0.000
394	A	433	ILE	0	-0.033	-0.031	15.582	-0.012	-0.012	0.000	0.000	0.000	0.000
395	A	434	GLN	0	0.006	-0.004	11.597	-0.048	-0.048	0.000	0.000	0.000	0.000
396	A	435	LYS	1	0.875	0.917	16.095	-0.319	-0.319	0.000	0.000	0.000	0.000
397	A	436	VAL	0	-0.046	-0.021	19.180	-0.021	-0.021	0.000	0.000	0.000	0.000
398	A	437	SER	0	-0.027	-0.041	22.086	-0.004	-0.004	0.000	0.000	0.000	0.000
399	A	438	PRO	0	0.032	0.009	25.578	-0.004	-0.004	0.000	0.000	0.000	0.000
400	A	439	SER	0	-0.014	0.019	28.368	0.000	0.000	0.000	0.000	0.000	0.000
401	A	440	GLN	0	0.066	0.017	30.151	-0.015	-0.015	0.000	0.000	0.000	0.000
402	A	441	VAL	0	-0.027	-0.011	33.359	-0.005	-0.005	0.000	0.000	0.000	0.000
403	A	442	HIS	0	-0.021	0.004	35.877	-0.006	-0.006	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:40:ASN)