FMO DATABASE

FMODB ID: MNV8Z

Calculation Name: 2P9B-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2P9B

Chain ID: A

ChEMBL ID:

UniProt ID: Q8G4D5

Base Structure: X-ray

Registration Date: 2023-09-21

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

DOI:

Apendix: None

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptAll
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	413
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-6720909.878001
FMO2-HF: Nuclear repulsion	6570110.629564
FMO2-HF: Total energy	-150799.248437
FMO2-MP2: Total energy	-151240.781508

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:9:PRO)

Summations of interaction energy for fragment #1(A:9:PRO)

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
-11.358	-5.809	1.805	-2.701	-4.653	-0.019

Interaction energy analysis for fragmet #1(A:9:PRO)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.050 / q_NPA : -0.025

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	11	VAL	0	0.019	0.017	3.857	-1.579	-0.064	-0.009	-0.633	-0.873	0.003
4	A	12	GLU	-1	-0.894	-0.936	5.923	0.806	0.806	0.000	0.000	0.000	0.000
5	A	13	PRO	0	-0.019	0.009	8.356	-0.110	-0.110	0.000	0.000	0.000	0.000
6	A	14	PHE	0	-0.011	-0.018	10.362	0.102	0.102	0.000	0.000	0.000	0.000
7	A	15	ALA	0	0.024	0.007	13.882	-0.014	-0.014	0.000	0.000	0.000	0.000
8	A	16	LEU	0	-0.018	0.000	16.582	0.015	0.015	0.000	0.000	0.000	0.000
9	A	17	ALA	0	0.033	0.014	18.362	0.001	0.001	0.000	0.000	0.000	0.000
10	A	18	HIS	1	0.815	0.893	22.179	0.084	0.084	0.000	0.000	0.000	0.000
11	A	19	ALA	0	0.055	0.053	22.185	0.007	0.007	0.000	0.000	0.000	0.000
12	A	20	THR	0	-0.073	-0.045	24.311	0.011	0.011	0.000	0.000	0.000	0.000
13	A	21	ILE	0	0.023	0.014	22.883	-0.009	-0.009	0.000	0.000	0.000	0.000
14	A	22	VAL	0	0.023	0.010	24.928	0.016	0.016	0.000	0.000	0.000	0.000
15	A	23	THR	0	-0.026	-0.055	24.654	-0.017	-0.017	0.000	0.000	0.000	0.000
16	A	24	GLY	0	0.049	0.037	24.913	-0.017	-0.017	0.000	0.000	0.000	0.000
17	A	25	ASP	-1	-0.825	-0.878	26.255	-0.143	-0.143	0.000	0.000	0.000	0.000
18	A	26	LYS	1	0.930	0.961	29.225	0.156	0.156	0.000	0.000	0.000	0.000
19	A	27	ALA	0	-0.011	-0.002	32.726	0.006	0.006	0.000	0.000	0.000	0.000
20	A	28	GLY	0	0.010	0.002	31.408	0.006	0.006	0.000	0.000	0.000	0.000
21	A	29	THR	0	-0.086	-0.057	30.365	0.008	0.008	0.000	0.000	0.000	0.000
22	A	30	ILE	0	0.006	0.002	29.207	-0.009	-0.009	0.000	0.000	0.000	0.000
23	A	31	LEU	0	-0.030	-0.011	27.580	0.012	0.012	0.000	0.000	0.000	0.000
24	A	32	ARG	1	0.958	0.968	28.047	0.089	0.089	0.000	0.000	0.000	0.000
25	A	33	ASN	0	0.022	0.009	27.833	0.002	0.002	0.000	0.000	0.000	0.000
26	A	34	MET	0	-0.011	0.026	24.924	0.011	0.011	0.000	0.000	0.000	0.000
27	A	35	THR	0	0.032	0.019	20.948	0.003	0.003	0.000	0.000	0.000	0.000
28	A	36	ILE	0	-0.015	0.006	17.285	0.001	0.001	0.000	0.000	0.000	0.000
29	A	37	VAL	0	-0.043	-0.018	17.232	0.002	0.002	0.000	0.000	0.000	0.000
30	A	38	VAL	0	-0.003	0.001	11.563	-0.017	-0.017	0.000	0.000	0.000	0.000
31	A	39	GLY	0	0.113	0.066	13.575	0.035	0.035	0.000	0.000	0.000	0.000
32	A	40	ALA	0	-0.016	-0.024	10.077	-0.111	-0.111	0.000	0.000	0.000	0.000
33	A	41	ASP	-1	-0.916	-0.959	9.487	-0.594	-0.594	0.000	0.000	0.000	0.000
34	A	42	GLY	0	0.018	0.023	9.585	-0.141	-0.141	0.000	0.000	0.000	0.000
35	A	43	ARG	1	0.778	0.885	10.151	0.562	0.562	0.000	0.000	0.000	0.000
36	A	44	ILE	0	-0.007	-0.001	13.973	0.037	0.037	0.000	0.000	0.000	0.000
37	A	45	GLU	-1	-0.811	-0.889	16.522	-0.177	-0.177	0.000	0.000	0.000	0.000
38	A	46	GLN	0	-0.056	-0.040	18.950	0.041	0.041	0.000	0.000	0.000	0.000
39	A	47	VAL	0	0.011	-0.001	20.663	-0.019	-0.019	0.000	0.000	0.000	0.000
40	A	48	ALA	0	0.017	0.017	23.213	0.012	0.012	0.000	0.000	0.000	0.000
41	A	49	PRO	0	0.080	0.030	25.561	-0.005	-0.005	0.000	0.000	0.000	0.000
42	A	50	SER	0	-0.050	-0.044	24.868	0.002	0.002	0.000	0.000	0.000	0.000
43	A	51	ILE	0	-0.092	-0.036	26.965	0.008	0.008	0.000	0.000	0.000	0.000
44	A	52	GLU	-1	-0.943	-0.979	29.006	-0.072	-0.072	0.000	0.000	0.000	0.000
45	A	53	THR	0	-0.024	-0.017	22.889	-0.002	-0.002	0.000	0.000	0.000	0.000
46	A	54	SER	0	-0.053	-0.026	25.027	0.003	0.003	0.000	0.000	0.000	0.000
47	A	55	ILE	0	0.001	-0.003	19.705	-0.009	-0.009	0.000	0.000	0.000	0.000
48	A	56	PRO	0	-0.007	0.012	18.779	0.020	0.020	0.000	0.000	0.000	0.000
49	A	57	ALA	0	0.005	-0.010	19.475	0.004	0.004	0.000	0.000	0.000	0.000
50	A	58	GLU	-1	-0.962	-0.987	14.429	0.185	0.185	0.000	0.000	0.000	0.000
51	A	59	TYR	0	-0.113	-0.067	14.434	0.013	0.013	0.000	0.000	0.000	0.000
52	A	60	HIS	0	-0.039	-0.023	9.676	-0.003	-0.003	0.000	0.000	0.000	0.000
53	A	61	TYR	0	-0.053	-0.061	14.616	-0.036	-0.036	0.000	0.000	0.000	0.000
54	A	62	LEU	0	-0.004	0.003	13.105	0.013	0.013	0.000	0.000	0.000	0.000
55	A	63	ASP	-1	-0.783	-0.862	17.636	-0.087	-0.087	0.000	0.000	0.000	0.000
56	A	64	GLY	0	0.044	0.019	21.181	-0.007	-0.007	0.000	0.000	0.000	0.000
57	A	65	THR	0	-0.029	-0.052	22.284	0.003	0.003	0.000	0.000	0.000	0.000
58	A	66	GLY	0	-0.067	-0.026	25.798	0.001	0.001	0.000	0.000	0.000	0.000
59	A	67	LYS	1	0.866	0.944	22.018	0.115	0.115	0.000	0.000	0.000	0.000
60	A	68	ILE	0	0.009	0.009	24.269	0.007	0.007	0.000	0.000	0.000	0.000
61	A	69	VAL	0	-0.024	-0.009	18.872	-0.011	-0.011	0.000	0.000	0.000	0.000
62	A	70	MET	0	0.009	0.018	20.461	0.030	0.030	0.000	0.000	0.000	0.000
63	A	71	PRO	0	0.013	0.007	18.981	-0.029	-0.029	0.000	0.000	0.000	0.000
64	A	72	GLY	0	-0.023	-0.014	16.624	0.016	0.016	0.000	0.000	0.000	0.000
65	A	73	LEU	0	0.001	-0.002	17.602	0.020	0.020	0.000	0.000	0.000	0.000
66	A	74	ILE	0	-0.012	-0.009	18.612	-0.041	-0.041	0.000	0.000	0.000	0.000
67	A	75	ASN	0	-0.013	-0.023	20.306	0.038	0.038	0.000	0.000	0.000	0.000
68	A	76	ALA	0	0.043	0.012	21.581	-0.018	-0.018	0.000	0.000	0.000	0.000
69	A	77	HIS	0	0.007	0.011	24.059	0.013	0.013	0.000	0.000	0.000	0.000
70	A	78	THR	0	-0.003	0.000	20.653	-0.002	-0.002	0.000	0.000	0.000	0.000
71	A	79	HIS	1	0.853	0.918	22.839	0.189	0.189	0.000	0.000	0.000	0.000
72	A	80	LEU	0	-0.015	0.014	16.482	-0.001	-0.001	0.000	0.000	0.000	0.000
73	A	81	PHE	0	0.000	-0.012	20.426	-0.003	-0.003	0.000	0.000	0.000	0.000
74	A	82	SER	0	-0.018	-0.015	23.262	0.004	0.004	0.000	0.000	0.000	0.000
75	A	112	TYR	0	0.045	0.009	19.753	0.002	0.002	0.000	0.000	0.000	0.000
76	A	113	MET	0	0.065	0.040	19.616	-0.021	-0.021	0.000	0.000	0.000	0.000
77	A	114	ALA	0	0.053	0.019	15.863	-0.019	-0.019	0.000	0.000	0.000	0.000
78	A	115	ALA	0	-0.047	-0.017	14.989	-0.043	-0.043	0.000	0.000	0.000	0.000
79	A	116	THR	0	-0.010	-0.006	15.905	-0.020	-0.020	0.000	0.000	0.000	0.000
80	A	117	VAL	0	0.028	0.011	15.788	-0.012	-0.012	0.000	0.000	0.000	0.000
81	A	118	LYS	1	0.982	1.004	9.401	0.472	0.472	0.000	0.000	0.000	0.000
82	A	119	HIS	0	0.004	0.019	13.456	-0.052	-0.052	0.000	0.000	0.000	0.000
83	A	120	ASN	0	-0.017	-0.020	15.442	0.002	0.002	0.000	0.000	0.000	0.000
84	A	121	ALA	0	0.051	0.026	13.545	0.004	0.004	0.000	0.000	0.000	0.000
85	A	122	THR	0	-0.027	-0.024	11.714	-0.064	-0.064	0.000	0.000	0.000	0.000
86	A	123	THR	0	-0.037	-0.025	13.424	0.021	0.021	0.000	0.000	0.000	0.000
87	A	124	LEU	0	0.001	0.007	16.565	0.017	0.017	0.000	0.000	0.000	0.000
88	A	125	LEU	0	0.019	0.040	9.725	0.018	0.018	0.000	0.000	0.000	0.000
89	A	126	GLU	-1	-0.894	-0.982	13.870	-0.292	-0.292	0.000	0.000	0.000	0.000
90	A	127	SER	0	-0.102	-0.061	15.514	0.042	0.042	0.000	0.000	0.000	0.000
91	A	128	GLY	0	0.045	0.012	16.732	0.028	0.028	0.000	0.000	0.000	0.000
92	A	129	VAL	0	-0.080	-0.030	17.296	-0.007	-0.007	0.000	0.000	0.000	0.000
93	A	130	THR	0	0.030	0.014	13.302	-0.022	-0.022	0.000	0.000	0.000	0.000
94	A	131	THR	0	-0.008	0.007	13.628	-0.098	-0.098	0.000	0.000	0.000	0.000
95	A	132	ILE	0	-0.005	-0.008	15.810	0.054	0.054	0.000	0.000	0.000	0.000
96	A	133	ARG	1	0.840	0.907	18.259	0.200	0.200	0.000	0.000	0.000	0.000
97	A	134	THR	0	-0.069	-0.033	19.284	0.011	0.011	0.000	0.000	0.000	0.000
98	A	135	LEU	0	-0.016	-0.026	21.893	0.008	0.008	0.000	0.000	0.000	0.000
99	A	136	GLY	0	0.027	0.008	25.184	0.018	0.018	0.000	0.000	0.000	0.000
100	A	137	ASP	-1	-0.803	-0.854	21.367	-0.272	-0.272	0.000	0.000	0.000	0.000
101	A	138	VAL	0	-0.020	-0.028	23.342	0.018	0.018	0.000	0.000	0.000	0.000
102	A	139	GLY	0	-0.003	-0.019	23.492	0.019	0.019	0.000	0.000	0.000	0.000
103	A	140	TYR	0	0.015	-0.011	21.100	-0.003	-0.003	0.000	0.000	0.000	0.000
104	A	141	GLU	-1	-0.840	-0.914	18.341	-0.239	-0.239	0.000	0.000	0.000	0.000
105	A	142	VAL	0	0.010	0.001	16.552	-0.044	-0.044	0.000	0.000	0.000	0.000
106	A	143	VAL	0	0.014	0.019	15.927	-0.050	-0.050	0.000	0.000	0.000	0.000
107	A	144	THR	0	-0.039	-0.028	14.395	-0.027	-0.027	0.000	0.000	0.000	0.000
108	A	145	LEU	0	-0.056	-0.028	11.016	-0.049	-0.049	0.000	0.000	0.000	0.000
109	A	146	ARG	1	0.796	0.865	11.039	0.283	0.283	0.000	0.000	0.000	0.000
110	A	147	ASP	-1	-0.820	-0.880	11.029	-0.561	-0.561	0.000	0.000	0.000	0.000
111	A	148	GLN	0	-0.069	-0.040	8.684	-0.093	-0.093	0.000	0.000	0.000	0.000
112	A	149	ILE	0	-0.058	-0.023	6.740	-0.358	-0.358	0.000	0.000	0.000	0.000
113	A	150	ASP	-1	-0.873	-0.935	6.732	-1.276	-1.276	0.000	0.000	0.000	0.000
114	A	151	ALA	0	-0.090	-0.037	8.054	-0.008	-0.008	0.000	0.000	0.000	0.000
115	A	152	GLY	0	-0.001	-0.001	4.182	0.052	0.179	0.000	-0.029	-0.097	0.000
116	A	153	GLN	0	-0.075	-0.044	2.649	-4.946	-2.993	1.284	-1.274	-1.963	-0.016
117	A	154	ILE	0	-0.070	-0.047	4.560	0.270	0.489	-0.001	-0.017	-0.202	0.000
118	A	155	LEU	0	0.029	0.025	4.932	-0.282	-0.282	0.000	0.000	0.000	0.000
119	A	156	GLY	0	0.015	-0.018	5.679	0.362	0.362	0.000	0.000	0.000	0.000
120	A	157	PRO	0	-0.046	0.001	9.090	-0.140	-0.140	0.000	0.000	0.000	0.000
121	A	158	ARG	1	0.869	0.897	11.736	0.636	0.636	0.000	0.000	0.000	0.000
122	A	159	ILE	0	-0.012	-0.019	12.939	0.089	0.089	0.000	0.000	0.000	0.000
123	A	160	LEU	0	0.013	0.003	15.407	0.004	0.004	0.000	0.000	0.000	0.000
124	A	161	ALA	0	0.037	0.014	17.661	0.021	0.021	0.000	0.000	0.000	0.000
125	A	162	SER	0	-0.022	-0.014	19.576	0.019	0.019	0.000	0.000	0.000	0.000
126	A	163	GLY	0	0.044	0.014	22.570	0.016	0.016	0.000	0.000	0.000	0.000
127	A	164	PRO	0	-0.067	-0.007	24.175	-0.001	-0.001	0.000	0.000	0.000	0.000
128	A	165	LEU	0	0.033	0.011	27.340	0.001	0.001	0.000	0.000	0.000	0.000
129	A	166	MET	0	-0.040	-0.012	29.614	0.006	0.006	0.000	0.000	0.000	0.000
130	A	167	ALA	0	0.047	0.005	32.980	0.000	0.000	0.000	0.000	0.000	0.000
131	A	168	ILE	0	0.064	0.049	36.059	0.002	0.002	0.000	0.000	0.000	0.000
132	A	169	PRO	0	-0.043	-0.021	38.303	-0.003	-0.003	0.000	0.000	0.000	0.000
133	A	170	GLU	-1	-0.896	-0.940	39.204	-0.073	-0.073	0.000	0.000	0.000	0.000
134	A	171	GLY	0	-0.055	-0.031	40.449	0.002	0.002	0.000	0.000	0.000	0.000
135	A	172	HIS	0	-0.006	-0.014	37.219	0.002	0.002	0.000	0.000	0.000	0.000
136	A	173	GLY	0	-0.042	-0.019	36.138	-0.003	-0.003	0.000	0.000	0.000	0.000
137	A	174	ALA	0	-0.012	0.003	32.151	-0.003	-0.003	0.000	0.000	0.000	0.000
138	A	175	PRO	0	-0.043	-0.012	27.919	0.005	0.005	0.000	0.000	0.000	0.000
139	A	176	LEU	0	-0.009	-0.009	30.154	-0.007	-0.007	0.000	0.000	0.000	0.000
140	A	177	ILE	0	-0.039	-0.017	29.474	0.007	0.007	0.000	0.000	0.000	0.000
141	A	178	ALA	0	-0.001	-0.007	33.004	0.000	0.000	0.000	0.000	0.000	0.000
142	A	179	LEU	0	-0.053	-0.019	36.167	0.002	0.002	0.000	0.000	0.000	0.000
143	A	180	THR	0	-0.048	-0.061	39.064	0.003	0.003	0.000	0.000	0.000	0.000
144	A	181	SER	0	-0.060	-0.054	42.591	0.004	0.004	0.000	0.000	0.000	0.000
145	A	182	GLY	0	0.051	0.017	43.206	0.003	0.003	0.000	0.000	0.000	0.000
146	A	183	THR	0	-0.065	-0.035	43.443	-0.001	-0.001	0.000	0.000	0.000	0.000
147	A	184	PRO	0	0.033	-0.001	41.292	-0.004	-0.004	0.000	0.000	0.000	0.000
148	A	185	GLU	-1	-0.875	-0.942	40.012	-0.070	-0.070	0.000	0.000	0.000	0.000
149	A	186	GLU	-1	-0.745	-0.805	39.068	-0.075	-0.075	0.000	0.000	0.000	0.000
150	A	187	ALA	0	0.018	0.011	37.189	-0.005	-0.005	0.000	0.000	0.000	0.000
151	A	188	ARG	1	0.821	0.873	35.539	0.083	0.083	0.000	0.000	0.000	0.000
152	A	189	THR	0	-0.055	-0.043	34.648	-0.004	-0.004	0.000	0.000	0.000	0.000
153	A	190	ALA	0	0.021	0.015	33.406	-0.004	-0.004	0.000	0.000	0.000	0.000
154	A	191	VAL	0	0.008	0.008	29.823	-0.008	-0.008	0.000	0.000	0.000	0.000
155	A	192	ALA	0	0.022	0.013	29.679	-0.010	-0.010	0.000	0.000	0.000	0.000
156	A	193	GLN	0	-0.056	-0.030	29.712	-0.006	-0.006	0.000	0.000	0.000	0.000
157	A	194	ASN	0	0.086	0.048	26.642	-0.007	-0.007	0.000	0.000	0.000	0.000
158	A	195	LEU	0	0.014	0.009	25.221	-0.015	-0.015	0.000	0.000	0.000	0.000
159	A	196	LYS	1	0.883	0.955	25.097	0.110	0.110	0.000	0.000	0.000	0.000
160	A	197	ALA	0	-0.074	-0.041	24.044	0.002	0.002	0.000	0.000	0.000	0.000
161	A	198	GLY	0	0.006	0.017	21.029	-0.015	-0.015	0.000	0.000	0.000	0.000
162	A	199	VAL	0	-0.017	-0.001	20.198	-0.035	-0.035	0.000	0.000	0.000	0.000
163	A	200	ASN	0	-0.012	-0.006	17.273	0.010	0.010	0.000	0.000	0.000	0.000
164	A	201	ALA	0	0.001	0.007	21.415	-0.007	-0.007	0.000	0.000	0.000	0.000
165	A	202	ILE	0	0.015	0.005	23.939	0.008	0.008	0.000	0.000	0.000	0.000
166	A	203	LYS	1	0.803	0.891	27.260	0.157	0.157	0.000	0.000	0.000	0.000
167	A	204	ILE	0	-0.016	-0.007	29.294	0.006	0.006	0.000	0.000	0.000	0.000
168	A	205	ALA	0	0.022	0.017	33.079	-0.005	-0.005	0.000	0.000	0.000	0.000
169	A	206	ALA	0	-0.016	-0.020	35.430	0.006	0.006	0.000	0.000	0.000	0.000
170	A	207	THR	0	-0.024	-0.009	38.304	0.005	0.005	0.000	0.000	0.000	0.000
171	A	208	GLY	0	0.102	0.057	38.602	-0.004	-0.004	0.000	0.000	0.000	0.000
172	A	209	GLY	0	0.002	0.005	37.298	-0.005	-0.005	0.000	0.000	0.000	0.000
173	A	210	VAL	0	0.031	-0.003	36.310	0.004	0.004	0.000	0.000	0.000	0.000
174	A	211	THR	0	-0.039	-0.027	38.984	0.002	0.002	0.000	0.000	0.000	0.000
175	A	212	ASP	-1	-0.830	-0.888	40.439	-0.079	-0.079	0.000	0.000	0.000	0.000
176	A	213	ALA	0	0.040	0.022	43.116	-0.001	-0.001	0.000	0.000	0.000	0.000
177	A	214	GLN	0	-0.057	-0.027	43.513	0.000	0.000	0.000	0.000	0.000	0.000
178	A	215	GLU	-1	-0.905	-0.955	45.436	-0.060	-0.060	0.000	0.000	0.000	0.000
179	A	216	ILE	0	0.003	-0.005	46.547	-0.002	-0.002	0.000	0.000	0.000	0.000
180	A	217	GLY	0	0.013	0.014	49.019	0.001	0.001	0.000	0.000	0.000	0.000
181	A	218	GLU	-1	-0.866	-0.922	48.813	-0.057	-0.057	0.000	0.000	0.000	0.000
182	A	219	ALA	0	-0.012	-0.012	49.127	-0.002	-0.002	0.000	0.000	0.000	0.000
183	A	220	GLY	0	0.026	-0.005	46.539	-0.002	-0.002	0.000	0.000	0.000	0.000
184	A	221	SER	0	-0.079	-0.042	45.835	0.001	0.001	0.000	0.000	0.000	0.000
185	A	222	PRO	0	-0.003	0.009	45.292	-0.002	-0.002	0.000	0.000	0.000	0.000
186	A	223	GLN	0	-0.025	-0.020	43.914	-0.004	-0.004	0.000	0.000	0.000	0.000
187	A	224	MET	0	-0.024	0.008	37.106	0.002	0.002	0.000	0.000	0.000	0.000
188	A	225	SER	0	0.000	-0.015	41.657	-0.001	-0.001	0.000	0.000	0.000	0.000
189	A	226	VAL	0	0.019	0.006	41.476	-0.004	-0.004	0.000	0.000	0.000	0.000
190	A	227	GLU	-1	-0.871	-0.933	41.743	-0.073	-0.073	0.000	0.000	0.000	0.000
191	A	228	GLN	0	0.013	0.019	39.625	-0.003	-0.003	0.000	0.000	0.000	0.000
192	A	229	MET	0	0.035	0.021	37.260	-0.006	-0.006	0.000	0.000	0.000	0.000
193	A	230	ARG	1	0.911	0.970	36.918	0.075	0.075	0.000	0.000	0.000	0.000
194	A	231	ALA	0	-0.054	-0.014	37.896	-0.003	-0.003	0.000	0.000	0.000	0.000
195	A	232	ILE	0	0.002	-0.004	32.623	-0.003	-0.003	0.000	0.000	0.000	0.000
196	A	233	CYS	0	-0.029	-0.018	33.223	-0.009	-0.009	0.000	0.000	0.000	0.000
197	A	234	ASP	-1	-0.811	-0.873	33.612	-0.099	-0.099	0.000	0.000	0.000	0.000
198	A	235	GLU	-1	-0.863	-0.922	32.138	-0.105	-0.105	0.000	0.000	0.000	0.000
199	A	236	ALA	0	0.018	0.001	29.307	-0.005	-0.005	0.000	0.000	0.000	0.000
200	A	237	HIS	1	0.790	0.880	29.315	0.127	0.127	0.000	0.000	0.000	0.000
201	A	238	GLN	0	-0.077	-0.043	31.134	-0.002	-0.002	0.000	0.000	0.000	0.000
202	A	239	TYR	0	-0.068	-0.024	26.924	0.002	0.002	0.000	0.000	0.000	0.000
203	A	240	GLY	0	-0.029	-0.008	26.383	-0.014	-0.014	0.000	0.000	0.000	0.000
204	A	241	VAL	0	-0.036	-0.010	24.124	-0.017	-0.017	0.000	0.000	0.000	0.000
205	A	242	ILE	0	-0.030	-0.011	24.179	0.015	0.015	0.000	0.000	0.000	0.000
206	A	243	VAL	0	-0.003	-0.027	26.979	-0.007	-0.007	0.000	0.000	0.000	0.000
207	A	244	GLY	0	-0.002	0.009	29.102	0.002	0.002	0.000	0.000	0.000	0.000
208	A	245	ALA	0	-0.005	-0.015	30.139	0.004	0.004	0.000	0.000	0.000	0.000
209	A	246	HIS	0	-0.069	-0.028	32.821	-0.007	-0.007	0.000	0.000	0.000	0.000
210	A	247	ALA	0	0.015	0.008	34.084	0.006	0.006	0.000	0.000	0.000	0.000
211	A	248	GLN	0	0.025	-0.004	37.769	-0.002	-0.002	0.000	0.000	0.000	0.000
212	A	249	SER	0	-0.002	0.008	40.168	0.003	0.003	0.000	0.000	0.000	0.000
213	A	250	PRO	0	0.035	0.007	42.685	-0.003	-0.003	0.000	0.000	0.000	0.000
214	A	251	GLU	-1	-0.817	-0.890	44.240	-0.071	-0.071	0.000	0.000	0.000	0.000
215	A	252	GLY	0	0.042	0.027	41.512	-0.001	-0.001	0.000	0.000	0.000	0.000
216	A	253	VAL	0	-0.003	0.006	39.042	-0.005	-0.005	0.000	0.000	0.000	0.000
217	A	254	ARG	1	0.836	0.879	40.544	0.066	0.066	0.000	0.000	0.000	0.000
218	A	255	ARG	1	0.764	0.865	42.163	0.070	0.070	0.000	0.000	0.000	0.000
219	A	256	SER	0	0.038	-0.006	36.924	-0.002	-0.002	0.000	0.000	0.000	0.000
220	A	257	LEU	0	-0.019	-0.004	37.481	-0.004	-0.004	0.000	0.000	0.000	0.000
221	A	258	LEU	0	0.014	-0.005	39.623	0.000	0.000	0.000	0.000	0.000	0.000
222	A	259	ALA	0	-0.060	-0.019	38.722	0.003	0.003	0.000	0.000	0.000	0.000
223	A	260	GLY	0	-0.006	-0.013	37.263	0.001	0.001	0.000	0.000	0.000	0.000
224	A	261	VAL	0	0.009	0.002	32.805	-0.006	-0.006	0.000	0.000	0.000	0.000
225	A	262	ASP	-1	-0.751	-0.835	30.006	-0.151	-0.151	0.000	0.000	0.000	0.000
226	A	263	THR	0	-0.059	-0.038	28.289	-0.006	-0.006	0.000	0.000	0.000	0.000
227	A	264	ILE	0	0.007	0.013	31.520	0.003	0.003	0.000	0.000	0.000	0.000
228	A	265	GLU	-1	-0.723	-0.851	29.269	-0.174	-0.174	0.000	0.000	0.000	0.000
229	A	266	HIS	0	-0.028	-0.015	32.308	0.011	0.011	0.000	0.000	0.000	0.000
230	A	267	GLY	0	0.025	0.016	34.935	0.001	0.001	0.000	0.000	0.000	0.000
231	A	268	SER	0	-0.023	-0.023	37.854	0.003	0.003	0.000	0.000	0.000	0.000
232	A	269	VAL	0	-0.001	0.005	41.582	-0.002	-0.002	0.000	0.000	0.000	0.000
233	A	270	LEU	0	-0.040	-0.011	40.342	-0.001	-0.001	0.000	0.000	0.000	0.000
234	A	271	ASP	-1	-0.793	-0.897	44.865	-0.070	-0.070	0.000	0.000	0.000	0.000
235	A	272	ASP	-1	-0.877	-0.964	46.105	-0.072	-0.072	0.000	0.000	0.000	0.000
236	A	273	GLU	-1	-0.878	-0.879	47.074	-0.070	-0.070	0.000	0.000	0.000	0.000
237	A	274	LEU	0	0.002	-0.003	42.927	-0.004	-0.004	0.000	0.000	0.000	0.000
238	A	275	ILE	0	0.001	-0.002	42.254	-0.005	-0.005	0.000	0.000	0.000	0.000
239	A	276	GLY	0	-0.025	-0.018	42.316	-0.003	-0.003	0.000	0.000	0.000	0.000
240	A	277	MET	0	-0.016	-0.018	41.602	-0.001	-0.001	0.000	0.000	0.000	0.000
241	A	278	PHE	0	-0.015	-0.004	36.057	-0.004	-0.004	0.000	0.000	0.000	0.000
242	A	279	ARG	1	0.836	0.908	38.049	0.082	0.082	0.000	0.000	0.000	0.000
243	A	280	HIS	0	-0.035	-0.014	39.539	-0.003	-0.003	0.000	0.000	0.000	0.000
244	A	281	ASN	0	-0.006	-0.016	37.537	0.007	0.007	0.000	0.000	0.000	0.000
245	A	282	PRO	0	-0.036	-0.023	38.136	-0.005	-0.005	0.000	0.000	0.000	0.000
246	A	283	ASN	0	-0.025	0.006	38.562	0.002	0.002	0.000	0.000	0.000	0.000
247	A	284	ALA	0	-0.013	0.006	34.150	-0.004	-0.004	0.000	0.000	0.000	0.000
248	A	285	LEU	0	-0.054	-0.023	27.924	0.004	0.004	0.000	0.000	0.000	0.000
249	A	286	ARG	1	0.835	0.898	26.749	0.187	0.187	0.000	0.000	0.000	0.000
250	A	287	GLY	0	0.009	0.014	33.100	0.002	0.002	0.000	0.000	0.000	0.000
251	A	288	TYR	0	-0.031	-0.001	30.004	0.003	0.003	0.000	0.000	0.000	0.000
252	A	289	SER	0	0.001	-0.008	34.023	-0.004	-0.004	0.000	0.000	0.000	0.000
253	A	290	ALA	0	-0.036	-0.018	31.215	0.003	0.003	0.000	0.000	0.000	0.000
254	A	291	LEU	0	-0.005	0.002	33.324	0.002	0.002	0.000	0.000	0.000	0.000
255	A	292	ILE	0	0.006	-0.003	27.859	-0.008	-0.008	0.000	0.000	0.000	0.000
256	A	293	PRO	0	0.020	0.007	31.019	0.002	0.002	0.000	0.000	0.000	0.000
257	A	294	THR	0	-0.047	-0.012	28.977	0.003	0.003	0.000	0.000	0.000	0.000
258	A	295	LEU	0	0.025	0.002	31.487	0.006	0.006	0.000	0.000	0.000	0.000
259	A	296	SER	0	-0.034	-0.057	30.057	0.006	0.006	0.000	0.000	0.000	0.000
260	A	297	ALA	0	-0.035	-0.014	31.124	0.002	0.002	0.000	0.000	0.000	0.000
261	A	298	GLY	0	-0.022	-0.008	32.543	0.005	0.005	0.000	0.000	0.000	0.000
262	A	299	LEU	0	0.015	0.011	36.278	0.006	0.006	0.000	0.000	0.000	0.000
263	A	300	PRO	0	0.064	0.032	33.851	0.007	0.007	0.000	0.000	0.000	0.000
264	A	301	LEU	0	-0.002	0.000	36.757	0.005	0.005	0.000	0.000	0.000	0.000
265	A	302	THR	0	-0.099	-0.058	39.372	0.005	0.005	0.000	0.000	0.000	0.000
266	A	303	LEU	0	-0.037	-0.016	38.903	0.004	0.004	0.000	0.000	0.000	0.000
267	A	304	LEU	0	-0.001	0.015	36.864	0.003	0.003	0.000	0.000	0.000	0.000
268	A	305	GLY	0	0.035	0.028	41.480	0.001	0.001	0.000	0.000	0.000	0.000
269	A	306	GLN	0	-0.051	-0.041	42.737	-0.002	-0.002	0.000	0.000	0.000	0.000
270	A	307	ASP	-1	-0.938	-0.966	43.882	-0.060	-0.060	0.000	0.000	0.000	0.000
271	A	308	VAL	0	-0.026	-0.004	38.486	-0.001	-0.001	0.000	0.000	0.000	0.000
272	A	309	THR	0	-0.020	-0.036	38.456	-0.003	-0.003	0.000	0.000	0.000	0.000
273	A	310	GLY	0	-0.044	-0.013	39.729	-0.003	-0.003	0.000	0.000	0.000	0.000
274	A	311	ILE	0	-0.053	-0.008	40.467	0.002	0.002	0.000	0.000	0.000	0.000
275	A	312	THR	0	0.010	-0.029	43.112	0.003	0.003	0.000	0.000	0.000	0.000
276	A	313	ASP	-1	-0.839	-0.921	46.357	-0.055	-0.055	0.000	0.000	0.000	0.000
277	A	314	ILE	0	-0.005	-0.010	47.755	-0.001	-0.001	0.000	0.000	0.000	0.000
278	A	315	GLN	0	0.063	0.065	42.281	0.001	0.001	0.000	0.000	0.000	0.000
279	A	316	LEU	0	0.006	0.023	43.813	-0.004	-0.004	0.000	0.000	0.000	0.000
280	A	317	GLU	-1	-0.876	-0.943	45.223	-0.062	-0.062	0.000	0.000	0.000	0.000
281	A	318	ASN	0	-0.065	-0.028	44.240	0.001	0.001	0.000	0.000	0.000	0.000
282	A	319	SER	0	0.026	0.001	41.150	-0.004	-0.004	0.000	0.000	0.000	0.000
283	A	320	LYS	1	0.868	0.937	42.320	0.064	0.064	0.000	0.000	0.000	0.000
284	A	321	ASN	0	-0.084	-0.042	44.781	-0.001	-0.001	0.000	0.000	0.000	0.000
285	A	322	VAL	0	0.011	0.011	39.609	-0.002	-0.002	0.000	0.000	0.000	0.000
286	A	323	VAL	0	0.009	-0.001	38.666	-0.004	-0.004	0.000	0.000	0.000	0.000
287	A	324	GLY	0	-0.002	0.006	40.943	-0.002	-0.002	0.000	0.000	0.000	0.000
288	A	325	GLY	0	-0.018	-0.012	43.091	0.000	0.000	0.000	0.000	0.000	0.000
289	A	326	MET	0	-0.027	-0.003	35.293	0.000	0.000	0.000	0.000	0.000	0.000
290	A	327	VAL	0	-0.005	0.000	38.956	-0.004	-0.004	0.000	0.000	0.000	0.000
291	A	328	SER	0	-0.032	-0.020	40.518	0.000	0.000	0.000	0.000	0.000	0.000
292	A	329	GLY	0	0.036	0.018	40.680	0.001	0.001	0.000	0.000	0.000	0.000
293	A	330	ALA	0	0.001	-0.003	36.815	-0.002	-0.002	0.000	0.000	0.000	0.000
294	A	331	ARG	1	0.810	0.871	38.407	0.077	0.077	0.000	0.000	0.000	0.000
295	A	332	GLN	0	-0.003	-0.009	41.179	0.000	0.000	0.000	0.000	0.000	0.000
296	A	333	ALA	0	0.038	0.018	38.064	0.001	0.001	0.000	0.000	0.000	0.000
297	A	334	HIS	1	0.830	0.935	37.338	0.108	0.108	0.000	0.000	0.000	0.000
298	A	335	GLU	-1	-0.830	-0.877	39.217	-0.076	-0.076	0.000	0.000	0.000	0.000
299	A	336	ALA	0	-0.044	-0.016	42.027	0.003	0.003	0.000	0.000	0.000	0.000
300	A	337	GLY	0	-0.007	0.000	39.436	0.001	0.001	0.000	0.000	0.000	0.000
301	A	338	LEU	0	-0.057	-0.018	37.224	-0.003	-0.003	0.000	0.000	0.000	0.000
302	A	339	MET	0	-0.018	-0.002	30.431	-0.003	-0.003	0.000	0.000	0.000	0.000
303	A	340	ILE	0	-0.004	-0.003	32.311	0.001	0.001	0.000	0.000	0.000	0.000
304	A	341	GLY	0	0.030	0.011	28.242	-0.005	-0.005	0.000	0.000	0.000	0.000
305	A	342	VAL	0	-0.018	0.002	25.292	0.010	0.010	0.000	0.000	0.000	0.000
306	A	343	GLY	0	0.056	0.015	25.453	-0.022	-0.022	0.000	0.000	0.000	0.000
307	A	344	THR	0	-0.017	-0.012	25.673	0.007	0.007	0.000	0.000	0.000	0.000
308	A	345	ASP	-1	-0.750	-0.868	26.736	-0.147	-0.147	0.000	0.000	0.000	0.000
309	A	346	THR	0	-0.012	-0.032	22.029	0.007	0.007	0.000	0.000	0.000	0.000
310	A	347	GLY	0	0.020	0.014	25.075	-0.006	-0.006	0.000	0.000	0.000	0.000
311	A	348	MET	0	0.018	0.029	25.747	0.016	0.016	0.000	0.000	0.000	0.000
312	A	349	THR	0	-0.029	-0.022	29.149	-0.006	-0.006	0.000	0.000	0.000	0.000
313	A	350	PHE	0	0.020	0.014	31.260	0.002	0.002	0.000	0.000	0.000	0.000
314	A	351	VAL	0	-0.004	0.013	26.647	-0.001	-0.001	0.000	0.000	0.000	0.000
315	A	352	PRO	0	0.026	0.014	25.695	-0.013	-0.013	0.000	0.000	0.000	0.000
316	A	353	GLN	0	0.016	0.000	20.134	-0.018	-0.018	0.000	0.000	0.000	0.000
317	A	354	TYR	0	-0.024	-0.056	21.087	-0.020	-0.020	0.000	0.000	0.000	0.000
318	A	355	ALA	0	-0.022	-0.010	22.096	0.003	0.003	0.000	0.000	0.000	0.000
319	A	356	THR	0	0.027	0.018	22.017	0.010	0.010	0.000	0.000	0.000	0.000
320	A	357	TRP	0	-0.004	-0.004	24.301	0.005	0.005	0.000	0.000	0.000	0.000
321	A	358	ARG	1	0.835	0.906	25.924	0.133	0.133	0.000	0.000	0.000	0.000
322	A	359	GLU	-1	-0.721	-0.841	28.454	-0.141	-0.141	0.000	0.000	0.000	0.000
323	A	360	LEU	0	-0.030	-0.008	26.461	0.007	0.007	0.000	0.000	0.000	0.000
324	A	361	GLU	-1	-0.820	-0.908	30.597	-0.112	-0.112	0.000	0.000	0.000	0.000
325	A	362	LEU	0	-0.030	0.002	32.637	0.009	0.009	0.000	0.000	0.000	0.000
326	A	363	LEU	0	0.012	-0.009	31.133	0.006	0.006	0.000	0.000	0.000	0.000
327	A	364	VAL	0	-0.055	-0.026	34.175	0.006	0.006	0.000	0.000	0.000	0.000
328	A	365	ALA	0	-0.040	-0.021	36.594	0.006	0.006	0.000	0.000	0.000	0.000
329	A	366	TYR	0	-0.018	-0.004	37.842	0.006	0.006	0.000	0.000	0.000	0.000
330	A	367	ALA	0	-0.021	-0.009	36.877	0.003	0.003	0.000	0.000	0.000	0.000
331	A	368	GLY	0	-0.008	0.002	39.013	0.001	0.001	0.000	0.000	0.000	0.000
332	A	369	PHE	0	-0.043	-0.031	33.394	0.000	0.000	0.000	0.000	0.000	0.000
333	A	370	SER	0	0.005	-0.034	36.089	0.002	0.002	0.000	0.000	0.000	0.000
334	A	371	PRO	0	0.056	0.002	32.389	-0.007	-0.007	0.000	0.000	0.000	0.000
335	A	372	ALA	0	0.030	0.021	31.156	-0.010	-0.010	0.000	0.000	0.000	0.000
336	A	373	GLU	-1	-0.813	-0.876	30.944	-0.120	-0.120	0.000	0.000	0.000	0.000
337	A	374	ALA	0	0.015	0.019	31.096	-0.008	-0.008	0.000	0.000	0.000	0.000
338	A	375	LEU	0	0.021	-0.007	25.982	-0.013	-0.013	0.000	0.000	0.000	0.000
339	A	376	HIS	0	-0.020	0.009	26.452	-0.019	-0.019	0.000	0.000	0.000	0.000
340	A	377	ALA	0	0.016	0.001	27.615	-0.010	-0.010	0.000	0.000	0.000	0.000
341	A	378	ALA	0	-0.004	-0.005	24.805	-0.009	-0.009	0.000	0.000	0.000	0.000
342	A	379	THR	0	-0.034	-0.031	21.884	-0.020	-0.020	0.000	0.000	0.000	0.000
343	A	380	ALA	0	0.033	0.022	23.608	-0.009	-0.009	0.000	0.000	0.000	0.000
344	A	381	VAL	0	0.007	0.002	25.232	-0.002	-0.002	0.000	0.000	0.000	0.000
345	A	382	ASN	0	0.038	-0.001	23.528	0.013	0.013	0.000	0.000	0.000	0.000
346	A	383	ALA	0	0.005	0.011	21.846	-0.007	-0.007	0.000	0.000	0.000	0.000
347	A	384	SER	0	-0.021	-0.011	23.043	0.000	0.000	0.000	0.000	0.000	0.000
348	A	385	ILE	0	-0.023	-0.002	26.327	0.007	0.007	0.000	0.000	0.000	0.000
349	A	386	LEU	0	-0.022	-0.016	20.896	0.007	0.007	0.000	0.000	0.000	0.000
350	A	387	GLY	0	-0.013	0.008	23.049	-0.006	-0.006	0.000	0.000	0.000	0.000
351	A	388	VAL	0	-0.009	-0.008	18.733	-0.012	-0.012	0.000	0.000	0.000	0.000
352	A	389	ASP	-1	-0.865	-0.935	20.385	-0.258	-0.258	0.000	0.000	0.000	0.000
353	A	390	ALA	0	0.000	0.006	21.884	0.002	0.002	0.000	0.000	0.000	0.000
354	A	391	GLU	-1	-0.851	-0.910	15.354	-0.598	-0.598	0.000	0.000	0.000	0.000
355	A	392	THR	0	0.002	-0.024	15.957	-0.030	-0.030	0.000	0.000	0.000	0.000
356	A	393	GLY	0	0.045	0.022	18.491	0.037	0.037	0.000	0.000	0.000	0.000
357	A	394	SER	0	-0.073	-0.079	20.576	0.019	0.019	0.000	0.000	0.000	0.000
358	A	395	LEU	0	-0.014	0.001	18.756	-0.023	-0.023	0.000	0.000	0.000	0.000
359	A	396	GLU	-1	-0.865	-0.913	20.718	-0.186	-0.186	0.000	0.000	0.000	0.000
360	A	397	VAL	0	0.005	-0.008	20.175	-0.028	-0.028	0.000	0.000	0.000	0.000
361	A	398	GLY	0	-0.016	0.003	18.891	0.015	0.015	0.000	0.000	0.000	0.000
362	A	399	LYS	1	0.814	0.917	17.986	0.245	0.245	0.000	0.000	0.000	0.000
363	A	400	SER	0	0.018	-0.008	12.999	-0.060	-0.060	0.000	0.000	0.000	0.000
364	A	401	ALA	0	0.014	0.004	11.715	0.068	0.068	0.000	0.000	0.000	0.000
365	A	402	ASP	-1	-0.809	-0.848	12.009	-0.841	-0.841	0.000	0.000	0.000	0.000
366	A	403	LEU	0	-0.035	-0.011	13.589	0.094	0.094	0.000	0.000	0.000	0.000
367	A	404	LEU	0	0.010	0.013	14.853	-0.035	-0.035	0.000	0.000	0.000	0.000
368	A	405	VAL	0	0.001	0.001	16.586	0.035	0.035	0.000	0.000	0.000	0.000
369	A	406	LEU	0	0.014	0.005	19.197	0.001	0.001	0.000	0.000	0.000	0.000
370	A	407	ASN	0	0.003	-0.019	22.485	0.017	0.017	0.000	0.000	0.000	0.000
371	A	408	ALA	0	-0.010	0.002	25.128	0.014	0.014	0.000	0.000	0.000	0.000
372	A	409	ASN	0	0.012	-0.022	26.733	-0.022	-0.022	0.000	0.000	0.000	0.000
373	A	410	PRO	0	0.014	0.013	25.753	0.007	0.007	0.000	0.000	0.000	0.000
374	A	411	LEU	0	-0.057	-0.035	28.717	0.002	0.002	0.000	0.000	0.000	0.000
375	A	412	ASP	-1	-0.909	-0.932	31.754	-0.097	-0.097	0.000	0.000	0.000	0.000
376	A	413	ASP	-1	-0.851	-0.936	31.902	-0.106	-0.106	0.000	0.000	0.000	0.000
377	A	414	LEU	0	0.014	0.010	29.342	-0.008	-0.008	0.000	0.000	0.000	0.000
378	A	415	ARG	1	0.814	0.880	28.132	0.100	0.100	0.000	0.000	0.000	0.000
379	A	416	ALA	0	-0.063	-0.034	26.753	-0.004	-0.004	0.000	0.000	0.000	0.000
380	A	417	LEU	0	-0.037	-0.028	23.461	-0.011	-0.011	0.000	0.000	0.000	0.000
381	A	418	GLU	-1	-0.826	-0.879	23.242	-0.144	-0.144	0.000	0.000	0.000	0.000
382	A	419	HIS	0	-0.067	-0.040	22.905	-0.010	-0.010	0.000	0.000	0.000	0.000
383	A	420	PRO	0	0.011	0.007	18.556	0.011	0.011	0.000	0.000	0.000	0.000
384	A	421	ALA	0	-0.067	-0.029	19.813	0.015	0.015	0.000	0.000	0.000	0.000
385	A	422	LEU	0	-0.017	-0.012	12.433	0.015	0.015	0.000	0.000	0.000	0.000
386	A	423	VAL	0	-0.002	0.016	13.253	0.012	0.012	0.000	0.000	0.000	0.000
387	A	424	ILE	0	-0.028	-0.007	9.674	-0.013	-0.013	0.000	0.000	0.000	0.000
388	A	425	ALA	0	0.034	0.017	9.097	0.118	0.118	0.000	0.000	0.000	0.000
389	A	426	ALA	0	0.023	0.009	8.096	-0.306	-0.306	0.000	0.000	0.000	0.000
390	A	427	GLY	0	-0.006	0.002	8.258	-0.203	-0.203	0.000	0.000	0.000	0.000
391	A	428	HIS	0	0.017	0.004	2.556	-1.861	-0.126	0.531	-0.748	-1.518	-0.006
392	A	429	PRO	0	-0.003	-0.007	6.130	0.226	0.226	0.000	0.000	0.000	0.000
393	A	430	VAL	0	0.009	0.004	7.693	-0.019	-0.019	0.000	0.000	0.000	0.000
394	A	431	TRP	0	0.011	0.019	7.624	0.077	0.077	0.000	0.000	0.000	0.000
395	A	432	ARG	1	0.829	0.897	10.586	0.268	0.268	0.000	0.000	0.000	0.000
396	A	433	PRO	0	-0.026	-0.007	13.262	-0.001	-0.001	0.000	0.000	0.000	0.000
397	A	434	GLY	0	0.069	0.037	16.650	0.005	0.005	0.000	0.000	0.000	0.000
398	A	435	PRO	0	-0.020	0.012	18.044	0.009	0.009	0.000	0.000	0.000	0.000
399	A	436	LYS	1	0.885	0.924	19.214	0.154	0.154	0.000	0.000	0.000	0.000
400	A	437	ARG	1	0.861	0.925	21.492	0.157	0.157	0.000	0.000	0.000	0.000
401	A	438	PHE	0	-0.026	-0.008	23.907	0.008	0.008	0.000	0.000	0.000	0.000
402	A	439	ALA	0	0.015	0.001	28.030	0.001	0.001	0.000	0.000	0.000	0.000
403	A	440	ASP	-1	-0.882	-0.939	30.654	-0.090	-0.090	0.000	0.000	0.000	0.000
404	A	441	ILE	0	0.031	0.015	29.081	0.001	0.001	0.000	0.000	0.000	0.000
405	A	442	ASP	-1	-0.803	-0.888	27.845	-0.139	-0.139	0.000	0.000	0.000	0.000
406	A	443	ALA	0	-0.013	-0.003	31.317	0.001	0.001	0.000	0.000	0.000	0.000
407	A	444	LEU	0	-0.003	0.001	34.768	0.003	0.003	0.000	0.000	0.000	0.000
408	A	445	LEU	0	-0.023	-0.011	30.884	0.001	0.001	0.000	0.000	0.000	0.000
409	A	446	ASP	-1	-0.765	-0.855	33.216	-0.108	-0.108	0.000	0.000	0.000	0.000
410	A	447	GLU	-1	-1.008	-0.988	35.560	-0.064	-0.064	0.000	0.000	0.000	0.000
411	A	448	ALA	0	-0.010	-0.006	37.625	0.002	0.002	0.000	0.000	0.000	0.000
412	A	449	TYR	0	-0.011	-0.024	32.652	0.000	0.000	0.000	0.000	0.000	0.000
413	A	450	ALA	0	-0.099	-0.030	37.929	0.004	0.004	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:9:PRO)