FMO DATABASE

FMODB ID: RY5L8

Calculation Name: 3DMY-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3DMY

Chain ID: A

ChEMBL ID:

UniProt ID: Q47208

Base Structure: X-ray

Registration Date: 2023-09-26

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	455
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-7201693.237745
FMO2-HF: Nuclear repulsion	7032913.965357
FMO2-HF: Total energy	-168779.272388
FMO2-MP2: Total energy	-169268.496358

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:101:ALA)

Summations of interaction energy for fragment #1(A:101:ALA)

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.
-5.688	-2.687	3.488	-3.11	-3.38	-0.02

Interaction energy analysis for fragmet #1(A:101:ALA)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.052 / q_NPA : 0.030

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	103	THR	0	0.039	0.022	3.859	0.443	2.265	-0.013	-0.927	-0.882	0.005
4	A	104	GLN	0	-0.001	0.015	6.055	0.431	0.431	0.000	0.000	0.000	0.000
5	A	105	VAL	0	-0.018	-0.004	8.694	0.146	0.146	0.000	0.000	0.000	0.000
6	A	106	ARG	1	0.882	0.926	12.103	0.216	0.216	0.000	0.000	0.000	0.000
7	A	107	ARG	1	0.864	0.921	15.768	0.278	0.278	0.000	0.000	0.000	0.000
8	A	108	TRP	0	0.074	0.028	17.035	-0.061	-0.061	0.000	0.000	0.000	0.000
9	A	109	ASP	-1	-0.773	-0.851	18.422	-0.306	-0.306	0.000	0.000	0.000	0.000
10	A	110	SER	0	-0.042	-0.043	15.159	-0.002	-0.002	0.000	0.000	0.000	0.000
11	A	111	ALA	0	-0.009	-0.003	13.811	-0.066	-0.066	0.000	0.000	0.000	0.000
12	A	112	CYS	0	0.030	0.008	14.636	-0.054	-0.054	0.000	0.000	0.000	0.000
13	A	113	GLN	0	0.000	0.002	14.093	-0.045	-0.045	0.000	0.000	0.000	0.000
14	A	114	LYS	1	0.835	0.918	9.591	0.589	0.589	0.000	0.000	0.000	0.000
15	A	115	LEU	0	-0.021	0.002	11.640	-0.147	-0.147	0.000	0.000	0.000	0.000
16	A	116	PRO	0	-0.008	-0.012	13.974	0.049	0.049	0.000	0.000	0.000	0.000
17	A	117	ASP	-1	-0.892	-0.932	15.961	-0.543	-0.543	0.000	0.000	0.000	0.000
18	A	118	ALA	0	-0.043	-0.023	16.542	-0.016	-0.016	0.000	0.000	0.000	0.000
19	A	119	ASN	0	0.003	-0.003	17.647	0.073	0.073	0.000	0.000	0.000	0.000
20	A	120	LEU	0	-0.022	-0.002	18.074	0.045	0.045	0.000	0.000	0.000	0.000
21	A	121	ALA	0	-0.024	-0.002	17.938	-0.066	-0.066	0.000	0.000	0.000	0.000
22	A	122	LEU	0	-0.012	-0.007	15.197	0.033	0.033	0.000	0.000	0.000	0.000
23	A	123	ILE	0	-0.019	-0.010	17.925	-0.030	-0.030	0.000	0.000	0.000	0.000
24	A	124	SER	0	0.051	0.024	17.600	0.020	0.020	0.000	0.000	0.000	0.000
25	A	125	VAL	0	-0.018	0.002	20.188	0.004	0.004	0.000	0.000	0.000	0.000
26	A	126	ALA	0	0.005	0.016	22.035	0.008	0.008	0.000	0.000	0.000	0.000
27	A	127	GLY	0	0.086	0.044	25.510	-0.009	-0.009	0.000	0.000	0.000	0.000
28	A	128	GLU	-1	-0.897	-0.963	27.955	-0.133	-0.133	0.000	0.000	0.000	0.000
29	A	129	TYR	0	-0.011	-0.018	25.709	0.007	0.007	0.000	0.000	0.000	0.000
30	A	130	ALA	0	-0.037	-0.009	24.986	-0.016	-0.016	0.000	0.000	0.000	0.000
31	A	131	ALA	0	0.092	0.037	26.022	-0.015	-0.015	0.000	0.000	0.000	0.000
32	A	132	GLU	-1	-0.919	-0.945	26.965	-0.178	-0.178	0.000	0.000	0.000	0.000
33	A	133	LEU	0	0.001	-0.012	21.456	-0.011	-0.011	0.000	0.000	0.000	0.000
34	A	134	ALA	0	0.031	0.009	24.401	-0.020	-0.020	0.000	0.000	0.000	0.000
35	A	135	ASN	0	0.044	0.016	26.023	-0.003	-0.003	0.000	0.000	0.000	0.000
36	A	136	GLN	0	-0.009	0.001	24.641	-0.021	-0.021	0.000	0.000	0.000	0.000
37	A	137	ALA	0	-0.006	-0.001	22.805	-0.013	-0.013	0.000	0.000	0.000	0.000
38	A	138	LEU	0	0.052	0.038	24.129	-0.003	-0.003	0.000	0.000	0.000	0.000
39	A	139	ASP	-1	-0.881	-0.918	27.300	-0.180	-0.180	0.000	0.000	0.000	0.000
40	A	140	ARG	1	0.815	0.892	21.969	0.281	0.281	0.000	0.000	0.000	0.000
41	A	141	ASN	0	-0.011	0.008	24.852	0.002	0.002	0.000	0.000	0.000	0.000
42	A	142	LEU	0	0.013	0.020	20.154	-0.010	-0.010	0.000	0.000	0.000	0.000
43	A	143	ASN	0	0.056	0.032	22.929	0.047	0.047	0.000	0.000	0.000	0.000
44	A	144	VAL	0	-0.018	-0.025	22.520	-0.033	-0.033	0.000	0.000	0.000	0.000
45	A	145	MET	0	0.022	0.014	20.839	0.006	0.006	0.000	0.000	0.000	0.000
46	A	146	MET	0	-0.049	-0.008	21.790	-0.022	-0.022	0.000	0.000	0.000	0.000
47	A	147	PHE	0	0.013	0.014	21.128	0.012	0.012	0.000	0.000	0.000	0.000
48	A	148	SER	0	-0.063	-0.056	23.064	0.008	0.008	0.000	0.000	0.000	0.000
49	A	149	ASP	-1	-0.786	-0.871	25.034	-0.122	-0.122	0.000	0.000	0.000	0.000
50	A	150	ASN	0	-0.096	-0.075	28.356	-0.013	-0.013	0.000	0.000	0.000	0.000
51	A	151	VAL	0	-0.004	0.017	28.646	-0.001	-0.001	0.000	0.000	0.000	0.000
52	A	152	THR	0	0.002	-0.010	31.776	0.006	0.006	0.000	0.000	0.000	0.000
53	A	153	LEU	0	0.013	0.003	34.537	-0.008	-0.008	0.000	0.000	0.000	0.000
54	A	154	GLU	-1	-0.847	-0.935	36.742	-0.103	-0.103	0.000	0.000	0.000	0.000
55	A	155	ASP	-1	-0.809	-0.886	32.393	-0.136	-0.136	0.000	0.000	0.000	0.000
56	A	156	GLU	-1	-0.771	-0.864	32.352	-0.150	-0.150	0.000	0.000	0.000	0.000
57	A	157	ILE	0	0.001	0.002	33.426	-0.005	-0.005	0.000	0.000	0.000	0.000
58	A	158	GLN	0	-0.005	0.024	32.980	-0.002	-0.002	0.000	0.000	0.000	0.000
59	A	159	LEU	0	-0.016	-0.015	29.130	-0.006	-0.006	0.000	0.000	0.000	0.000
60	A	160	LYS	1	0.737	0.849	31.050	0.152	0.152	0.000	0.000	0.000	0.000
61	A	161	THR	0	-0.081	-0.059	33.114	0.001	0.001	0.000	0.000	0.000	0.000
62	A	162	ARG	1	0.839	0.905	30.746	0.168	0.168	0.000	0.000	0.000	0.000
63	A	163	ALA	0	-0.020	-0.010	30.016	-0.005	-0.005	0.000	0.000	0.000	0.000
64	A	164	ARG	1	0.992	1.001	31.641	0.121	0.121	0.000	0.000	0.000	0.000
65	A	165	GLU	-1	-0.976	-0.987	34.471	-0.130	-0.130	0.000	0.000	0.000	0.000
66	A	166	LYS	1	0.797	0.879	29.955	0.195	0.195	0.000	0.000	0.000	0.000
67	A	167	GLY	0	-0.012	0.012	31.974	-0.006	-0.006	0.000	0.000	0.000	0.000
68	A	168	LEU	0	-0.076	-0.026	26.730	-0.011	-0.011	0.000	0.000	0.000	0.000
69	A	169	LEU	0	0.034	0.007	26.110	0.013	0.013	0.000	0.000	0.000	0.000
70	A	170	VAL	0	-0.019	-0.012	26.549	-0.020	-0.020	0.000	0.000	0.000	0.000
71	A	171	MET	0	0.012	0.015	22.198	0.016	0.016	0.000	0.000	0.000	0.000
72	A	172	GLY	0	0.016	-0.017	26.326	-0.011	-0.011	0.000	0.000	0.000	0.000
73	A	173	PRO	0	0.002	-0.009	27.343	-0.012	-0.012	0.000	0.000	0.000	0.000
74	A	174	ASP	-1	-0.887	-0.949	27.404	-0.137	-0.137	0.000	0.000	0.000	0.000
75	A	175	CYS	0	-0.073	-0.007	24.113	0.010	0.010	0.000	0.000	0.000	0.000
76	A	176	GLY	0	-0.038	-0.022	23.611	-0.023	-0.023	0.000	0.000	0.000	0.000
77	A	177	THR	0	0.010	-0.006	22.095	-0.004	-0.004	0.000	0.000	0.000	0.000
78	A	178	SER	0	0.021	-0.009	21.196	0.014	0.014	0.000	0.000	0.000	0.000
79	A	179	MET	0	-0.024	0.009	19.963	-0.026	-0.026	0.000	0.000	0.000	0.000
80	A	180	ILE	0	0.052	0.040	19.685	0.027	0.027	0.000	0.000	0.000	0.000
81	A	181	ALA	0	0.079	0.047	19.177	-0.051	-0.051	0.000	0.000	0.000	0.000
82	A	182	GLY	0	0.077	0.041	18.358	-0.034	-0.034	0.000	0.000	0.000	0.000
83	A	183	THR	0	-0.060	-0.029	14.366	-0.079	-0.079	0.000	0.000	0.000	0.000
84	A	184	PRO	0	-0.011	-0.001	13.797	0.039	0.039	0.000	0.000	0.000	0.000
85	A	185	LEU	0	0.004	-0.011	15.181	-0.082	-0.082	0.000	0.000	0.000	0.000
86	A	186	ALA	0	0.012	0.002	16.974	0.053	0.053	0.000	0.000	0.000	0.000
87	A	187	PHE	0	-0.022	0.006	17.877	-0.015	-0.015	0.000	0.000	0.000	0.000
88	A	188	ALA	0	0.016	0.023	18.123	0.012	0.012	0.000	0.000	0.000	0.000
89	A	189	ASN	0	0.010	-0.013	19.535	0.003	0.003	0.000	0.000	0.000	0.000
90	A	190	VAL	0	-0.004	-0.011	16.745	-0.026	-0.026	0.000	0.000	0.000	0.000
91	A	191	MET	0	-0.008	0.012	19.436	0.028	0.028	0.000	0.000	0.000	0.000
92	A	192	PRO	0	0.013	0.008	22.114	-0.014	-0.014	0.000	0.000	0.000	0.000
93	A	193	GLU	-1	-0.921	-0.954	22.916	-0.197	-0.197	0.000	0.000	0.000	0.000
94	A	194	GLY	0	-0.012	-0.014	25.338	0.017	0.017	0.000	0.000	0.000	0.000
95	A	195	ASN	0	-0.017	0.004	28.777	-0.013	-0.013	0.000	0.000	0.000	0.000
96	A	196	ILE	0	0.010	0.016	30.924	0.001	0.001	0.000	0.000	0.000	0.000
97	A	197	GLY	0	0.021	0.012	29.218	-0.013	-0.013	0.000	0.000	0.000	0.000
98	A	198	VAL	0	-0.001	-0.016	28.140	0.009	0.009	0.000	0.000	0.000	0.000
99	A	199	ILE	0	0.001	0.001	28.928	-0.014	-0.014	0.000	0.000	0.000	0.000
100	A	200	GLY	0	0.046	0.012	29.821	0.012	0.012	0.000	0.000	0.000	0.000
101	A	201	ALA	0	-0.025	-0.015	30.002	-0.012	-0.012	0.000	0.000	0.000	0.000
102	A	202	SER	0	0.002	-0.022	30.439	0.009	0.009	0.000	0.000	0.000	0.000
103	A	203	GLY	0	0.044	0.038	26.763	-0.006	-0.006	0.000	0.000	0.000	0.000
104	A	204	THR	0	0.049	0.006	27.236	-0.004	-0.004	0.000	0.000	0.000	0.000
105	A	205	GLY	0	0.000	0.009	28.566	0.006	0.006	0.000	0.000	0.000	0.000
106	A	206	ILE	0	0.031	0.024	25.985	0.003	0.003	0.000	0.000	0.000	0.000
107	A	207	GLN	0	-0.045	-0.031	22.753	0.006	0.006	0.000	0.000	0.000	0.000
108	A	208	GLU	-1	-0.806	-0.896	26.579	-0.082	-0.082	0.000	0.000	0.000	0.000
109	A	209	LEU	0	-0.008	0.007	29.780	0.007	0.007	0.000	0.000	0.000	0.000
110	A	210	CYS	0	-0.062	-0.036	26.234	-0.001	-0.001	0.000	0.000	0.000	0.000
111	A	211	SER	0	-0.048	-0.025	27.689	0.005	0.005	0.000	0.000	0.000	0.000
112	A	212	GLN	0	-0.008	-0.030	28.524	0.009	0.009	0.000	0.000	0.000	0.000
113	A	213	ILE	0	0.002	-0.005	30.120	0.006	0.006	0.000	0.000	0.000	0.000
114	A	214	ALA	0	-0.017	-0.005	27.460	0.003	0.003	0.000	0.000	0.000	0.000
115	A	215	LEU	0	-0.082	-0.033	29.511	0.008	0.008	0.000	0.000	0.000	0.000
116	A	216	ALA	0	-0.048	-0.031	31.937	0.007	0.007	0.000	0.000	0.000	0.000
117	A	217	GLY	0	-0.031	-0.008	32.687	0.004	0.004	0.000	0.000	0.000	0.000
118	A	218	GLU	-1	-0.841	-0.903	31.769	-0.076	-0.076	0.000	0.000	0.000	0.000
119	A	219	GLY	0	0.004	-0.015	28.000	-0.002	-0.002	0.000	0.000	0.000	0.000
120	A	220	ILE	0	-0.084	-0.048	24.125	0.005	0.005	0.000	0.000	0.000	0.000
121	A	221	THR	0	-0.013	-0.005	25.886	-0.009	-0.009	0.000	0.000	0.000	0.000
122	A	222	HIS	0	-0.038	-0.042	24.090	-0.047	-0.047	0.000	0.000	0.000	0.000
123	A	223	ALA	0	-0.004	-0.001	24.322	0.022	0.022	0.000	0.000	0.000	0.000
124	A	224	ILE	0	-0.021	-0.001	24.511	-0.024	-0.024	0.000	0.000	0.000	0.000
125	A	225	GLY	0	0.049	0.017	25.317	0.020	0.020	0.000	0.000	0.000	0.000
126	A	226	LEU	0	-0.011	-0.017	26.848	-0.006	-0.006	0.000	0.000	0.000	0.000
127	A	227	GLY	0	0.039	0.034	28.457	0.001	0.001	0.000	0.000	0.000	0.000
128	A	228	GLY	0	-0.002	0.006	29.438	0.010	0.010	0.000	0.000	0.000	0.000
129	A	229	ARG	1	0.804	0.852	31.947	0.139	0.139	0.000	0.000	0.000	0.000
130	A	230	ASP	-1	-0.713	-0.823	32.938	-0.133	-0.133	0.000	0.000	0.000	0.000
131	A	231	LEU	0	0.012	-0.002	34.960	0.004	0.004	0.000	0.000	0.000	0.000
132	A	232	SER	0	-0.029	-0.007	37.939	0.008	0.008	0.000	0.000	0.000	0.000
133	A	233	ARG	1	0.865	0.911	40.005	0.070	0.070	0.000	0.000	0.000	0.000
134	A	234	GLU	-1	-0.847	-0.920	40.790	-0.081	-0.081	0.000	0.000	0.000	0.000
135	A	235	VAL	0	-0.024	0.001	35.228	-0.002	-0.002	0.000	0.000	0.000	0.000
136	A	236	GLY	0	-0.011	0.002	38.703	-0.003	-0.003	0.000	0.000	0.000	0.000
137	A	237	GLY	0	0.018	0.008	37.232	0.003	0.003	0.000	0.000	0.000	0.000
138	A	238	ILE	0	-0.020	-0.008	34.717	-0.002	-0.002	0.000	0.000	0.000	0.000
139	A	239	SER	0	0.010	-0.025	30.623	0.000	0.000	0.000	0.000	0.000	0.000
140	A	240	ALA	0	-0.011	-0.009	32.505	-0.006	-0.006	0.000	0.000	0.000	0.000
141	A	241	LEU	0	-0.029	-0.007	34.525	0.001	0.001	0.000	0.000	0.000	0.000
142	A	242	THR	0	0.028	0.007	31.336	-0.001	-0.001	0.000	0.000	0.000	0.000
143	A	243	ALA	0	-0.029	-0.017	30.620	-0.007	-0.007	0.000	0.000	0.000	0.000
144	A	244	LEU	0	-0.002	-0.002	31.589	-0.002	-0.002	0.000	0.000	0.000	0.000
145	A	245	GLU	-1	-0.885	-0.934	34.546	-0.132	-0.132	0.000	0.000	0.000	0.000
146	A	246	MET	0	-0.043	-0.031	26.554	-0.002	-0.002	0.000	0.000	0.000	0.000
147	A	247	LEU	0	0.002	0.000	28.559	-0.003	-0.003	0.000	0.000	0.000	0.000
148	A	248	SER	0	0.009	0.017	31.939	0.008	0.008	0.000	0.000	0.000	0.000
149	A	249	ALA	0	-0.021	-0.012	32.872	0.004	0.004	0.000	0.000	0.000	0.000
150	A	250	ASP	-1	-0.744	-0.867	28.810	-0.185	-0.185	0.000	0.000	0.000	0.000
151	A	251	GLU	-1	-0.903	-0.953	31.524	-0.108	-0.108	0.000	0.000	0.000	0.000
152	A	252	LYS	1	0.817	0.897	26.126	0.208	0.208	0.000	0.000	0.000	0.000
153	A	253	SER	0	-0.020	-0.008	29.618	0.000	0.000	0.000	0.000	0.000	0.000
154	A	254	GLU	-1	-0.806	-0.874	31.781	-0.091	-0.091	0.000	0.000	0.000	0.000
155	A	255	VAL	0	-0.009	0.005	34.305	0.006	0.006	0.000	0.000	0.000	0.000
156	A	256	LEU	0	-0.016	0.000	33.638	-0.011	-0.011	0.000	0.000	0.000	0.000
157	A	257	ALA	0	0.020	0.002	32.803	0.009	0.009	0.000	0.000	0.000	0.000
158	A	258	PHE	0	0.001	-0.002	32.827	-0.010	-0.010	0.000	0.000	0.000	0.000
159	A	259	VAL	0	0.013	0.010	31.696	0.008	0.008	0.000	0.000	0.000	0.000
160	A	260	SER	0	-0.038	-0.035	33.546	-0.009	-0.009	0.000	0.000	0.000	0.000
161	A	261	LYS	1	0.899	0.943	34.539	0.115	0.115	0.000	0.000	0.000	0.000
162	A	262	PRO	0	0.023	0.019	38.303	-0.004	-0.004	0.000	0.000	0.000	0.000
163	A	263	PRO	0	-0.001	0.022	39.811	0.001	0.001	0.000	0.000	0.000	0.000
164	A	264	ALA	0	0.028	0.012	42.178	0.004	0.004	0.000	0.000	0.000	0.000
165	A	265	GLU	-1	-0.806	-0.899	45.358	-0.066	-0.066	0.000	0.000	0.000	0.000
166	A	266	ALA	0	-0.018	-0.010	47.281	-0.001	-0.001	0.000	0.000	0.000	0.000
167	A	267	VAL	0	-0.060	-0.020	40.615	-0.002	-0.002	0.000	0.000	0.000	0.000
168	A	268	ARG	1	0.925	0.941	43.020	0.063	0.063	0.000	0.000	0.000	0.000
169	A	269	LEU	0	0.007	0.013	44.058	-0.001	-0.001	0.000	0.000	0.000	0.000
170	A	270	LYS	1	0.855	0.926	41.925	0.093	0.093	0.000	0.000	0.000	0.000
171	A	271	ILE	0	0.014	-0.001	38.236	-0.003	-0.003	0.000	0.000	0.000	0.000
172	A	272	VAL	0	0.050	0.028	41.446	-0.002	-0.002	0.000	0.000	0.000	0.000
173	A	273	ASN	0	-0.007	-0.009	43.787	0.002	0.002	0.000	0.000	0.000	0.000
174	A	274	ALA	0	-0.005	0.002	39.760	0.000	0.000	0.000	0.000	0.000	0.000
175	A	275	MET	0	-0.020	-0.012	38.042	-0.001	-0.001	0.000	0.000	0.000	0.000
176	A	276	LYS	1	0.795	0.894	40.868	0.065	0.065	0.000	0.000	0.000	0.000
177	A	277	ALA	0	-0.035	-0.014	42.197	0.001	0.001	0.000	0.000	0.000	0.000
178	A	278	THR	0	-0.041	-0.022	37.512	-0.001	-0.001	0.000	0.000	0.000	0.000
179	A	279	GLY	0	-0.011	0.005	40.339	-0.001	-0.001	0.000	0.000	0.000	0.000
180	A	280	LYS	1	0.805	0.902	34.478	0.130	0.130	0.000	0.000	0.000	0.000
181	A	281	PRO	0	-0.007	0.017	39.571	0.001	0.001	0.000	0.000	0.000	0.000
182	A	282	THR	0	0.001	-0.002	37.907	-0.008	-0.008	0.000	0.000	0.000	0.000
183	A	283	VAL	0	-0.016	0.001	37.409	0.006	0.006	0.000	0.000	0.000	0.000
184	A	284	ALA	0	-0.009	-0.013	37.638	-0.007	-0.007	0.000	0.000	0.000	0.000
185	A	285	LEU	0	-0.019	0.005	35.395	0.005	0.005	0.000	0.000	0.000	0.000
186	A	286	PHE	0	-0.020	-0.016	37.970	-0.005	-0.005	0.000	0.000	0.000	0.000
187	A	287	LEU	0	-0.002	-0.018	34.803	0.005	0.005	0.000	0.000	0.000	0.000
188	A	288	GLY	0	0.001	-0.004	39.482	0.001	0.001	0.000	0.000	0.000	0.000
189	A	289	TYR	0	-0.060	-0.029	42.791	0.003	0.003	0.000	0.000	0.000	0.000
190	A	290	THR	0	0.017	0.002	44.987	-0.001	-0.001	0.000	0.000	0.000	0.000
191	A	291	PRO	0	-0.010	0.004	45.681	0.001	0.001	0.000	0.000	0.000	0.000
192	A	292	ALA	0	-0.012	-0.010	47.904	0.002	0.002	0.000	0.000	0.000	0.000
193	A	293	VAL	0	0.024	0.014	49.650	0.002	0.002	0.000	0.000	0.000	0.000
194	A	294	ALA	0	0.023	0.005	47.731	-0.003	-0.003	0.000	0.000	0.000	0.000
195	A	295	ARG	1	0.817	0.907	46.560	0.055	0.055	0.000	0.000	0.000	0.000
196	A	296	ASP	-1	-0.854	-0.914	47.214	-0.060	-0.060	0.000	0.000	0.000	0.000
197	A	297	GLU	-1	-0.813	-0.894	46.997	-0.068	-0.068	0.000	0.000	0.000	0.000
198	A	298	ASN	0	0.011	0.000	42.088	0.005	0.005	0.000	0.000	0.000	0.000
199	A	299	VAL	0	-0.007	-0.007	41.844	-0.005	-0.005	0.000	0.000	0.000	0.000
200	A	300	TRP	0	0.028	0.010	42.363	0.004	0.004	0.000	0.000	0.000	0.000
201	A	301	PHE	0	-0.050	-0.031	42.191	-0.005	-0.005	0.000	0.000	0.000	0.000
202	A	302	ALA	0	-0.013	0.000	40.171	0.003	0.003	0.000	0.000	0.000	0.000
203	A	303	SER	0	-0.052	-0.034	41.768	-0.002	-0.002	0.000	0.000	0.000	0.000
204	A	304	SER	0	-0.039	-0.055	39.413	-0.001	-0.001	0.000	0.000	0.000	0.000
205	A	305	LEU	0	0.041	-0.004	32.913	-0.002	-0.002	0.000	0.000	0.000	0.000
206	A	306	ASP	-1	-0.849	-0.924	35.969	-0.064	-0.064	0.000	0.000	0.000	0.000
207	A	307	GLU	-1	-0.791	-0.853	37.273	-0.061	-0.061	0.000	0.000	0.000	0.000
208	A	308	ALA	0	0.014	-0.007	36.693	0.000	0.000	0.000	0.000	0.000	0.000
209	A	309	ALA	0	0.033	0.021	34.291	-0.003	-0.003	0.000	0.000	0.000	0.000
210	A	310	ARG	1	0.969	0.985	35.732	0.054	0.054	0.000	0.000	0.000	0.000
211	A	311	LEU	0	-0.056	-0.022	38.764	0.002	0.002	0.000	0.000	0.000	0.000
212	A	312	ALA	0	0.043	0.017	34.928	0.000	0.000	0.000	0.000	0.000	0.000
213	A	313	CYS	0	-0.015	-0.003	34.109	-0.003	-0.003	0.000	0.000	0.000	0.000
214	A	314	LEU	0	-0.030	0.000	36.679	0.002	0.002	0.000	0.000	0.000	0.000
215	A	315	LEU	0	0.009	-0.005	38.795	0.001	0.001	0.000	0.000	0.000	0.000
216	A	316	SER	0	-0.056	-0.021	34.282	0.001	0.001	0.000	0.000	0.000	0.000
217	A	317	ARG	1	0.861	0.884	36.883	0.062	0.062	0.000	0.000	0.000	0.000
218	A	318	VAL	0	-0.031	-0.009	38.849	0.002	0.002	0.000	0.000	0.000	0.000
219	A	319	THR	0	-0.013	-0.029	38.493	0.002	0.002	0.000	0.000	0.000	0.000
220	A	320	ALA	0	0.042	0.030	36.397	0.001	0.001	0.000	0.000	0.000	0.000
221	A	321	ARG	1	0.811	0.898	38.304	0.049	0.049	0.000	0.000	0.000	0.000
222	A	322	ARG	1	0.851	0.913	41.364	0.069	0.069	0.000	0.000	0.000	0.000
223	A	323	ASN	0	-0.024	-0.050	38.545	0.006	0.006	0.000	0.000	0.000	0.000
224	A	324	ALA	0	-0.038	-0.011	39.186	0.000	0.000	0.000	0.000	0.000	0.000
225	A	325	ILE	0	-0.053	-0.023	40.838	0.003	0.003	0.000	0.000	0.000	0.000
226	A	326	ALA	0	-0.027	-0.002	43.083	0.002	0.002	0.000	0.000	0.000	0.000
227	A	327	PRO	0	-0.004	0.024	44.765	0.002	0.002	0.000	0.000	0.000	0.000
228	A	328	VAL	0	0.021	-0.008	47.988	-0.002	-0.002	0.000	0.000	0.000	0.000
229	A	329	SER	0	-0.074	-0.052	50.074	0.000	0.000	0.000	0.000	0.000	0.000
230	A	330	SER	0	0.069	0.037	53.471	-0.001	-0.001	0.000	0.000	0.000	0.000
231	A	331	GLY	0	-0.043	-0.021	55.320	0.002	0.002	0.000	0.000	0.000	0.000
232	A	332	PHE	0	-0.014	-0.015	57.103	-0.001	-0.001	0.000	0.000	0.000	0.000
233	A	333	ILE	0	0.048	0.019	54.189	0.000	0.000	0.000	0.000	0.000	0.000
234	A	334	CYS	0	-0.010	0.005	57.761	0.002	0.002	0.000	0.000	0.000	0.000
235	A	335	GLY	0	0.030	0.006	58.704	0.000	0.000	0.000	0.000	0.000	0.000
236	A	336	LEU	0	0.017	0.019	59.563	0.001	0.001	0.000	0.000	0.000	0.000
237	A	337	TYR	0	0.002	0.006	55.069	0.000	0.000	0.000	0.000	0.000	0.000
238	A	338	THR	0	-0.060	-0.061	61.239	0.001	0.001	0.000	0.000	0.000	0.000
239	A	339	GLY	0	0.067	0.021	61.765	0.001	0.001	0.000	0.000	0.000	0.000
240	A	340	GLY	0	0.050	0.033	61.702	-0.001	-0.001	0.000	0.000	0.000	0.000
241	A	341	THR	0	-0.023	-0.022	59.789	-0.001	-0.001	0.000	0.000	0.000	0.000
242	A	342	LEU	0	0.001	-0.001	56.027	-0.001	-0.001	0.000	0.000	0.000	0.000
243	A	343	ALA	0	0.015	0.012	58.151	-0.002	-0.002	0.000	0.000	0.000	0.000
244	A	344	ALA	0	0.047	0.017	60.291	-0.001	-0.001	0.000	0.000	0.000	0.000
245	A	345	GLU	-1	-0.923	-0.966	53.817	-0.034	-0.034	0.000	0.000	0.000	0.000
246	A	346	ALA	0	-0.015	-0.017	55.405	-0.002	-0.002	0.000	0.000	0.000	0.000
247	A	347	ALA	0	0.016	0.012	56.427	-0.002	-0.002	0.000	0.000	0.000	0.000
248	A	348	GLY	0	0.050	0.027	58.323	-0.001	-0.001	0.000	0.000	0.000	0.000
249	A	349	LEU	0	-0.060	-0.033	51.484	-0.002	-0.002	0.000	0.000	0.000	0.000
250	A	350	LEU	0	-0.008	-0.004	53.902	-0.002	-0.002	0.000	0.000	0.000	0.000
251	A	351	ALA	0	0.015	0.012	55.186	-0.001	-0.001	0.000	0.000	0.000	0.000
252	A	352	GLY	0	0.037	0.018	54.707	-0.001	-0.001	0.000	0.000	0.000	0.000
253	A	353	HIS	0	-0.114	-0.073	49.373	-0.004	-0.004	0.000	0.000	0.000	0.000
254	A	354	LEU	0	-0.006	-0.007	52.160	-0.003	-0.003	0.000	0.000	0.000	0.000
255	A	355	GLY	0	-0.040	0.000	54.986	0.000	0.000	0.000	0.000	0.000	0.000
256	A	356	VAL	0	-0.047	-0.019	56.461	0.001	0.001	0.000	0.000	0.000	0.000
257	A	357	GLU	-1	-0.962	-0.985	59.657	-0.032	-0.032	0.000	0.000	0.000	0.000
258	A	358	ALA	0	-0.021	-0.021	59.545	0.000	0.000	0.000	0.000	0.000	0.000
259	A	359	ASP	-1	-0.899	-0.939	61.560	-0.029	-0.029	0.000	0.000	0.000	0.000
260	A	360	ASP	-1	-0.899	-0.953	64.442	-0.023	-0.023	0.000	0.000	0.000	0.000
261	A	361	THR	0	-0.131	-0.059	67.324	0.000	0.000	0.000	0.000	0.000	0.000
262	A	362	HIS	0	-0.010	-0.005	65.057	0.000	0.000	0.000	0.000	0.000	0.000
263	A	363	GLN	0	-0.032	-0.036	69.493	0.001	0.001	0.000	0.000	0.000	0.000
264	A	364	HIS	0	0.009	0.006	70.965	0.000	0.000	0.000	0.000	0.000	0.000
265	A	365	GLY	0	0.033	0.016	68.626	0.000	0.000	0.000	0.000	0.000	0.000
266	A	366	MET	0	-0.083	-0.009	66.301	-0.001	-0.001	0.000	0.000	0.000	0.000
267	A	367	MET	0	-0.022	-0.005	63.032	0.000	0.000	0.000	0.000	0.000	0.000
268	A	368	LEU	0	0.017	-0.002	59.516	-0.001	-0.001	0.000	0.000	0.000	0.000
269	A	369	ASP	-1	-0.852	-0.929	63.502	-0.028	-0.028	0.000	0.000	0.000	0.000
270	A	370	ALA	0	0.028	0.021	61.605	0.000	0.000	0.000	0.000	0.000	0.000
271	A	371	ASP	-1	-0.924	-0.958	60.912	-0.038	-0.038	0.000	0.000	0.000	0.000
272	A	372	SER	0	-0.043	-0.031	62.163	0.000	0.000	0.000	0.000	0.000	0.000
273	A	373	HIS	0	-0.033	0.000	57.173	0.001	0.001	0.000	0.000	0.000	0.000
274	A	374	GLN	0	-0.040	-0.031	60.844	0.001	0.001	0.000	0.000	0.000	0.000
275	A	375	ILE	0	-0.047	-0.025	57.777	-0.001	-0.001	0.000	0.000	0.000	0.000
276	A	376	ILE	0	0.010	-0.003	61.836	0.001	0.001	0.000	0.000	0.000	0.000
277	A	377	ASP	-1	-0.846	-0.926	63.784	-0.021	-0.021	0.000	0.000	0.000	0.000
278	A	378	LEU	0	-0.043	-0.038	64.657	0.001	0.001	0.000	0.000	0.000	0.000
279	A	379	GLY	0	-0.030	-0.034	66.935	0.001	0.001	0.000	0.000	0.000	0.000
280	A	380	ASP	-1	-0.794	-0.895	68.507	-0.019	-0.019	0.000	0.000	0.000	0.000
281	A	381	ASP	-1	-0.880	-0.937	71.017	-0.016	-0.016	0.000	0.000	0.000	0.000
282	A	382	PHE	0	-0.078	-0.042	72.808	0.001	0.001	0.000	0.000	0.000	0.000
283	A	383	TYR	0	-0.043	-0.022	69.472	0.000	0.000	0.000	0.000	0.000	0.000
284	A	384	THR	0	-0.017	-0.005	71.460	0.001	0.001	0.000	0.000	0.000	0.000
285	A	385	VAL	0	-0.026	-0.003	73.954	0.001	0.001	0.000	0.000	0.000	0.000
286	A	386	GLY	0	-0.040	-0.024	77.447	0.000	0.000	0.000	0.000	0.000	0.000
287	A	387	ARG	1	0.801	0.902	72.308	0.016	0.016	0.000	0.000	0.000	0.000
288	A	388	PRO	0	0.006	0.001	71.597	0.000	0.000	0.000	0.000	0.000	0.000
289	A	389	HIS	0	0.085	0.050	66.100	0.000	0.000	0.000	0.000	0.000	0.000
290	A	390	PRO	0	0.036	0.013	65.806	0.000	0.000	0.000	0.000	0.000	0.000
291	A	391	MET	0	-0.036	-0.008	62.543	0.000	0.000	0.000	0.000	0.000	0.000
292	A	392	ILE	0	-0.042	-0.020	64.597	0.001	0.001	0.000	0.000	0.000	0.000
293	A	393	ASP	-1	-0.824	-0.888	67.255	-0.014	-0.014	0.000	0.000	0.000	0.000
294	A	394	PRO	0	0.005	0.013	63.943	-0.001	-0.001	0.000	0.000	0.000	0.000
295	A	395	THR	0	-0.048	-0.048	65.914	-0.001	-0.001	0.000	0.000	0.000	0.000
296	A	396	LEU	0	-0.006	-0.004	68.512	0.000	0.000	0.000	0.000	0.000	0.000
297	A	397	ARG	1	0.810	0.895	59.251	0.023	0.023	0.000	0.000	0.000	0.000
298	A	398	ASN	0	0.025	-0.017	62.661	-0.002	-0.002	0.000	0.000	0.000	0.000
299	A	399	GLN	0	-0.059	-0.022	64.615	0.000	0.000	0.000	0.000	0.000	0.000
300	A	400	LEU	0	-0.001	-0.009	66.036	-0.001	-0.001	0.000	0.000	0.000	0.000
301	A	401	ILE	0	0.003	0.000	60.026	-0.001	-0.001	0.000	0.000	0.000	0.000
302	A	402	ALA	0	0.004	0.011	62.629	-0.001	-0.001	0.000	0.000	0.000	0.000
303	A	403	ASP	-1	-0.875	-0.944	64.278	-0.021	-0.021	0.000	0.000	0.000	0.000
304	A	404	LEU	0	-0.041	-0.026	60.237	-0.001	-0.001	0.000	0.000	0.000	0.000
305	A	405	GLY	0	0.027	0.026	62.245	-0.001	-0.001	0.000	0.000	0.000	0.000
306	A	406	ALA	0	-0.050	-0.020	63.234	-0.001	-0.001	0.000	0.000	0.000	0.000
307	A	407	LYS	1	0.891	0.961	64.298	0.024	0.024	0.000	0.000	0.000	0.000
308	A	408	PRO	0	0.056	0.021	61.580	-0.001	-0.001	0.000	0.000	0.000	0.000
309	A	409	GLN	0	0.054	0.036	60.318	-0.001	-0.001	0.000	0.000	0.000	0.000
310	A	410	VAL	0	-0.012	0.012	58.785	-0.001	-0.001	0.000	0.000	0.000	0.000
311	A	411	ARG	1	0.778	0.890	53.686	0.038	0.038	0.000	0.000	0.000	0.000
312	A	412	VAL	0	-0.006	-0.002	52.511	-0.001	-0.001	0.000	0.000	0.000	0.000
313	A	413	LEU	0	-0.015	-0.002	54.786	0.001	0.001	0.000	0.000	0.000	0.000
314	A	414	LEU	0	-0.005	-0.003	52.447	-0.001	-0.001	0.000	0.000	0.000	0.000
315	A	415	LEU	0	0.006	-0.006	54.948	0.002	0.002	0.000	0.000	0.000	0.000
316	A	416	ASP	-1	-0.697	-0.816	54.902	-0.025	-0.025	0.000	0.000	0.000	0.000
317	A	417	VAL	0	0.004	-0.013	54.703	0.001	0.001	0.000	0.000	0.000	0.000
318	A	418	VAL	0	0.021	0.014	55.960	0.000	0.000	0.000	0.000	0.000	0.000
319	A	419	ILE	0	-0.044	-0.009	54.356	0.001	0.001	0.000	0.000	0.000	0.000
320	A	420	GLY	0	0.049	0.018	58.658	0.000	0.000	0.000	0.000	0.000	0.000
321	A	421	PHE	0	-0.034	-0.036	60.307	0.000	0.000	0.000	0.000	0.000	0.000
322	A	422	GLY	0	-0.026	-0.004	63.749	0.000	0.000	0.000	0.000	0.000	0.000
323	A	423	ALA	0	0.018	0.031	61.955	0.000	0.000	0.000	0.000	0.000	0.000
324	A	424	THR	0	-0.023	-0.023	62.689	0.001	0.001	0.000	0.000	0.000	0.000
325	A	425	ALA	0	-0.017	-0.010	62.068	0.000	0.000	0.000	0.000	0.000	0.000
326	A	426	ASP	-1	-0.813	-0.902	57.782	-0.015	-0.015	0.000	0.000	0.000	0.000
327	A	427	PRO	0	-0.019	0.005	58.119	0.000	0.000	0.000	0.000	0.000	0.000
328	A	428	ALA	0	0.063	0.041	54.592	-0.001	-0.001	0.000	0.000	0.000	0.000
329	A	429	ALA	0	0.061	0.025	56.673	-0.001	-0.001	0.000	0.000	0.000	0.000
330	A	430	SER	0	-0.087	-0.040	58.061	0.000	0.000	0.000	0.000	0.000	0.000
331	A	431	LEU	0	0.049	0.019	57.399	0.000	0.000	0.000	0.000	0.000	0.000
332	A	432	VAL	0	-0.006	0.006	54.257	-0.001	-0.001	0.000	0.000	0.000	0.000
333	A	433	SER	0	-0.029	-0.023	56.962	0.000	0.000	0.000	0.000	0.000	0.000
334	A	434	ALA	0	-0.042	-0.013	60.098	0.000	0.000	0.000	0.000	0.000	0.000
335	A	435	TRP	0	0.056	0.007	51.476	0.000	0.000	0.000	0.000	0.000	0.000
336	A	436	GLN	0	0.024	0.025	54.412	0.000	0.000	0.000	0.000	0.000	0.000
337	A	437	LYS	1	0.862	0.929	58.212	0.018	0.018	0.000	0.000	0.000	0.000
338	A	438	ALA	0	0.009	0.014	59.854	0.000	0.000	0.000	0.000	0.000	0.000
339	A	439	CYS	0	-0.028	-0.022	56.297	-0.001	-0.001	0.000	0.000	0.000	0.000
340	A	440	ALA	0	-0.037	-0.015	58.386	-0.001	-0.001	0.000	0.000	0.000	0.000
341	A	441	ALA	0	-0.043	-0.010	60.310	0.001	0.001	0.000	0.000	0.000	0.000
342	A	442	ARG	1	0.705	0.857	58.392	0.031	0.031	0.000	0.000	0.000	0.000
343	A	443	LEU	0	0.004	0.003	59.153	0.001	0.001	0.000	0.000	0.000	0.000
344	A	444	ASP	-1	-0.862	-0.932	53.947	-0.035	-0.035	0.000	0.000	0.000	0.000
345	A	445	ASN	0	-0.017	-0.013	54.041	-0.001	-0.001	0.000	0.000	0.000	0.000
346	A	446	GLN	0	-0.063	-0.027	55.790	0.000	0.000	0.000	0.000	0.000	0.000
347	A	447	PRO	0	0.086	0.061	52.205	0.002	0.002	0.000	0.000	0.000	0.000
348	A	448	LEU	0	0.013	-0.004	54.769	0.000	0.000	0.000	0.000	0.000	0.000
349	A	449	TYR	0	0.050	0.011	49.251	0.001	0.001	0.000	0.000	0.000	0.000
350	A	450	ALA	0	0.016	0.023	52.379	0.000	0.000	0.000	0.000	0.000	0.000
351	A	451	ILE	0	-0.012	-0.002	49.243	-0.001	-0.001	0.000	0.000	0.000	0.000
352	A	452	ALA	0	0.005	-0.002	50.663	0.002	0.002	0.000	0.000	0.000	0.000
353	A	453	THR	0	0.005	-0.005	50.115	-0.001	-0.001	0.000	0.000	0.000	0.000
354	A	454	VAL	0	0.026	0.021	50.945	0.002	0.002	0.000	0.000	0.000	0.000
355	A	455	THR	0	-0.030	0.000	51.953	-0.001	-0.001	0.000	0.000	0.000	0.000
356	A	456	GLY	0	0.088	0.037	53.718	0.001	0.001	0.000	0.000	0.000	0.000
357	A	457	THR	0	-0.063	-0.060	52.310	-0.001	-0.001	0.000	0.000	0.000	0.000
358	A	458	GLU	-1	-0.751	-0.857	48.510	-0.015	-0.015	0.000	0.000	0.000	0.000
359	A	459	ARG	1	0.880	0.930	51.399	0.007	0.007	0.000	0.000	0.000	0.000
360	A	460	ASP	-1	-0.767	-0.846	54.547	-0.012	-0.012	0.000	0.000	0.000	0.000
361	A	461	PRO	0	-0.070	-0.037	56.763	0.000	0.000	0.000	0.000	0.000	0.000
362	A	462	GLN	0	0.034	0.005	57.251	0.001	0.001	0.000	0.000	0.000	0.000
363	A	463	CYS	0	-0.098	-0.016	51.977	-0.001	-0.001	0.000	0.000	0.000	0.000
364	A	464	ARG	1	0.866	0.911	48.086	0.024	0.024	0.000	0.000	0.000	0.000
365	A	465	SER	0	-0.018	-0.051	46.885	-0.001	-0.001	0.000	0.000	0.000	0.000
366	A	466	GLN	0	0.013	-0.005	48.551	-0.001	-0.001	0.000	0.000	0.000	0.000
367	A	467	GLN	0	-0.007	-0.003	50.906	-0.001	-0.001	0.000	0.000	0.000	0.000
368	A	468	ILE	0	-0.003	-0.014	46.194	-0.001	-0.001	0.000	0.000	0.000	0.000
369	A	469	ALA	0	0.001	0.009	47.165	-0.002	-0.002	0.000	0.000	0.000	0.000
370	A	470	THR	0	-0.011	-0.018	48.133	-0.001	-0.001	0.000	0.000	0.000	0.000
371	A	471	LEU	0	-0.052	-0.026	50.430	0.000	0.000	0.000	0.000	0.000	0.000
372	A	472	GLU	-1	-0.762	-0.870	43.984	-0.041	-0.041	0.000	0.000	0.000	0.000
373	A	473	ASP	-1	-0.934	-0.962	46.266	-0.025	-0.025	0.000	0.000	0.000	0.000
374	A	474	ALA	0	-0.086	-0.043	47.973	0.000	0.000	0.000	0.000	0.000	0.000
375	A	475	GLY	0	-0.010	-0.006	48.115	0.000	0.000	0.000	0.000	0.000	0.000
376	A	476	ILE	0	-0.082	-0.034	49.197	-0.002	-0.002	0.000	0.000	0.000	0.000
377	A	477	ALA	0	0.014	0.008	46.703	0.000	0.000	0.000	0.000	0.000	0.000
378	A	478	VAL	0	-0.033	-0.021	46.537	0.001	0.001	0.000	0.000	0.000	0.000
379	A	479	VAL	0	-0.013	-0.006	44.301	-0.002	-0.002	0.000	0.000	0.000	0.000
380	A	480	SER	0	-0.018	-0.016	43.678	0.003	0.003	0.000	0.000	0.000	0.000
381	A	481	SER	0	-0.018	-0.009	46.386	0.002	0.002	0.000	0.000	0.000	0.000
382	A	482	LEU	0	0.072	0.045	48.845	-0.002	-0.002	0.000	0.000	0.000	0.000
383	A	483	PRO	0	0.008	0.019	47.695	-0.001	-0.001	0.000	0.000	0.000	0.000
384	A	484	GLU	-1	-0.818	-0.879	42.646	-0.055	-0.055	0.000	0.000	0.000	0.000
385	A	485	ALA	0	0.023	0.006	46.638	-0.001	-0.001	0.000	0.000	0.000	0.000
386	A	486	THR	0	0.014	-0.019	49.393	-0.001	-0.001	0.000	0.000	0.000	0.000
387	A	487	LEU	0	-0.009	0.011	44.778	-0.001	-0.001	0.000	0.000	0.000	0.000
388	A	488	LEU	0	0.007	-0.003	44.711	-0.002	-0.002	0.000	0.000	0.000	0.000
389	A	489	ALA	0	-0.005	-0.013	47.428	0.000	0.000	0.000	0.000	0.000	0.000
390	A	490	ALA	0	0.020	-0.001	50.271	0.000	0.000	0.000	0.000	0.000	0.000
391	A	491	ALA	0	-0.021	-0.003	45.951	-0.001	-0.001	0.000	0.000	0.000	0.000
392	A	492	LEU	0	-0.032	-0.010	46.814	-0.002	-0.002	0.000	0.000	0.000	0.000
393	A	493	ILE	0	-0.031	0.002	49.542	0.001	0.001	0.000	0.000	0.000	0.000
394	A	494	HIS	0	-0.031	-0.015	49.468	0.002	0.002	0.000	0.000	0.000	0.000
395	A	495	PRO	0	-0.012	0.007	49.075	-0.002	-0.002	0.000	0.000	0.000	0.000
396	A	496	LEU	0	-0.017	-0.006	42.629	-0.003	-0.003	0.000	0.000	0.000	0.000
397	A	497	SER	0	0.000	0.007	43.929	0.003	0.003	0.000	0.000	0.000	0.000
398	A	498	PRO	0	-0.044	-0.027	44.378	0.001	0.001	0.000	0.000	0.000	0.000
399	A	499	ALA	0	-0.023	-0.018	39.400	-0.002	-0.002	0.000	0.000	0.000	0.000
400	A	500	ALA	0	0.026	0.022	37.122	0.001	0.001	0.000	0.000	0.000	0.000
401	A	501	GLN	0	-0.019	-0.018	36.728	0.001	0.001	0.000	0.000	0.000	0.000
402	A	502	GLN	0	-0.030	-0.015	28.760	0.000	0.000	0.000	0.000	0.000	0.000
403	A	503	HIS	0	-0.033	-0.027	32.716	-0.002	-0.002	0.000	0.000	0.000	0.000
404	A	504	THR	0	-0.039	-0.008	28.250	-0.005	-0.005	0.000	0.000	0.000	0.000
405	A	505	PRO	0	0.039	0.020	27.758	-0.008	-0.008	0.000	0.000	0.000	0.000
406	A	506	SER	0	0.082	0.041	24.398	-0.011	-0.011	0.000	0.000	0.000	0.000
407	A	507	LEU	0	-0.046	-0.024	21.094	-0.028	-0.028	0.000	0.000	0.000	0.000
408	A	508	LEU	0	-0.057	-0.030	22.340	-0.024	-0.024	0.000	0.000	0.000	0.000
409	A	509	GLU	-1	-0.847	-0.891	23.029	-0.205	-0.205	0.000	0.000	0.000	0.000
410	A	510	ASN	0	-0.020	-0.015	18.719	-0.046	-0.046	0.000	0.000	0.000	0.000
411	A	511	VAL	0	0.006	0.010	16.566	0.010	0.010	0.000	0.000	0.000	0.000
412	A	512	ALA	0	0.028	0.025	14.329	-0.081	-0.081	0.000	0.000	0.000	0.000
413	A	513	VAL	0	-0.004	-0.007	13.422	0.081	0.081	0.000	0.000	0.000	0.000
414	A	514	ILE	0	0.028	0.011	13.207	-0.157	-0.157	0.000	0.000	0.000	0.000
415	A	515	ASN	0	-0.026	-0.029	12.659	0.145	0.145	0.000	0.000	0.000	0.000
416	A	516	ILE	0	-0.021	-0.019	14.325	-0.041	-0.041	0.000	0.000	0.000	0.000
417	A	517	GLY	0	0.033	0.027	16.827	0.045	0.045	0.000	0.000	0.000	0.000
418	A	518	LEU	0	-0.013	-0.008	15.805	-0.019	-0.019	0.000	0.000	0.000	0.000
419	A	519	ARG	1	0.922	0.943	6.666	0.281	0.281	0.000	0.000	0.000	0.000
420	A	520	SER	0	0.012	0.001	10.764	-0.156	-0.156	0.000	0.000	0.000	0.000
421	A	521	PHE	0	0.064	0.039	11.757	-0.051	-0.051	0.000	0.000	0.000	0.000
422	A	522	ALA	0	0.051	0.023	9.095	-0.066	-0.066	0.000	0.000	0.000	0.000
423	A	523	LEU	0	-0.038	-0.018	6.025	-0.363	-0.363	0.000	0.000	0.000	0.000
424	A	524	GLH	0	-0.022	-0.016	7.963	-0.051	-0.051	0.000	0.000	0.000	0.000
425	A	525	LEU	0	0.016	0.009	10.127	0.029	0.029	0.000	0.000	0.000	0.000
426	A	526	GLN	0	-0.015	-0.021	2.176	-5.561	-4.382	3.501	-2.183	-2.498	-0.025
427	A	527	SER	0	-0.049	-0.038	6.552	0.180	0.180	0.000	0.000	0.000	0.000
428	A	528	ALA	0	-0.034	-0.011	8.293	0.162	0.162	0.000	0.000	0.000	0.000
429	A	529	SER	0	-0.047	-0.023	7.860	0.101	0.101	0.000	0.000	0.000	0.000
430	A	530	LYS	1	0.887	0.950	8.934	0.605	0.605	0.000	0.000	0.000	0.000
431	A	531	PRO	0	-0.011	0.009	9.078	-0.388	-0.388	0.000	0.000	0.000	0.000
432	A	532	VAL	0	0.018	-0.005	8.893	0.224	0.224	0.000	0.000	0.000	0.000
433	A	533	VAL	0	-0.053	-0.014	8.668	-0.449	-0.449	0.000	0.000	0.000	0.000
434	A	534	HIS	0	0.022	0.008	9.486	0.103	0.103	0.000	0.000	0.000	0.000
435	A	535	TYR	0	0.017	-0.007	11.080	0.065	0.065	0.000	0.000	0.000	0.000
436	A	536	GLN	0	-0.017	-0.014	10.599	0.112	0.112	0.000	0.000	0.000	0.000
437	A	537	TRP	0	0.059	0.035	14.728	0.042	0.042	0.000	0.000	0.000	0.000
438	A	538	SER	0	-0.041	-0.034	18.510	0.012	0.012	0.000	0.000	0.000	0.000
439	A	539	PRO	0	0.040	0.046	21.244	0.002	0.002	0.000	0.000	0.000	0.000
440	A	540	VAL	0	-0.044	-0.020	23.940	0.018	0.018	0.000	0.000	0.000	0.000
441	A	541	ALA	0	0.051	0.028	23.640	-0.008	-0.008	0.000	0.000	0.000	0.000
442	A	542	GLY	0	0.050	0.014	22.200	0.010	0.010	0.000	0.000	0.000	0.000
443	A	543	GLY	0	0.002	0.000	22.970	0.016	0.016	0.000	0.000	0.000	0.000
444	A	544	ASN	0	-0.013	-0.004	26.134	0.018	0.018	0.000	0.000	0.000	0.000
445	A	545	LYS	1	0.972	0.961	23.066	0.011	0.011	0.000	0.000	0.000	0.000
446	A	546	LYS	1	0.953	0.987	25.974	0.015	0.015	0.000	0.000	0.000	0.000
447	A	547	LEU	0	0.044	0.026	28.650	0.002	0.002	0.000	0.000	0.000	0.000
448	A	548	ALA	0	0.037	0.026	23.147	-0.004	-0.004	0.000	0.000	0.000	0.000
449	A	549	ARG	1	0.925	0.952	22.565	-0.006	-0.006	0.000	0.000	0.000	0.000
450	A	550	LEU	0	-0.064	-0.030	25.916	0.004	0.004	0.000	0.000	0.000	0.000
451	A	551	LEU	0	0.034	-0.002	25.678	0.001	0.001	0.000	0.000	0.000	0.000
452	A	552	GLU	-1	-0.866	-0.925	21.778	-0.035	-0.035	0.000	0.000	0.000	0.000
453	A	553	ARG	1	0.905	0.960	24.544	0.026	0.026	0.000	0.000	0.000	0.000
454	A	554	LEU	0	-0.054	-0.029	27.614	0.006	0.006	0.000	0.000	0.000	0.000
455	A	555	GLN	0	-0.006	0.023	24.205	-0.006	-0.006	0.000	0.000	0.000	0.000

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Manual

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Interactive mode: IFIE and PIEDA for fragment #1(A:101:ALA)