FMO DATABASE

FMODB ID: ZNYZN

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

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	455
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-7189849.008418
FMO2-HF: Nuclear repulsion	7021070.791615
FMO2-HF: Total energy	-168778.216803
FMO2-MP2: Total energy	-169267.600416

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.
-5.39	-1.805	1.826	-2.625	-2.786	-0.014

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 : 0.033 / q_NPA : 0.022

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	0.021	0.009	3.811	0.022	2.079	-0.017	-1.054	-0.986	0.007
4	A	104	GLN	0	-0.007	0.010	6.145	0.495	0.495	0.000	0.000	0.000	0.000
5	A	105	VAL	0	-0.002	-0.006	8.615	0.092	0.092	0.000	0.000	0.000	0.000
6	A	106	ARG	1	0.866	0.921	11.904	0.256	0.256	0.000	0.000	0.000	0.000
7	A	107	ARG	1	0.859	0.933	15.462	0.293	0.293	0.000	0.000	0.000	0.000
8	A	108	TRP	0	0.093	0.036	16.762	-0.066	-0.066	0.000	0.000	0.000	0.000
9	A	109	ASP	-1	-0.781	-0.871	17.807	-0.341	-0.341	0.000	0.000	0.000	0.000
10	A	110	SER	0	-0.036	-0.037	14.550	-0.007	-0.007	0.000	0.000	0.000	0.000
11	A	111	ALA	0	0.002	-0.003	13.651	-0.080	-0.080	0.000	0.000	0.000	0.000
12	A	112	CYS	0	0.002	-0.009	14.556	-0.055	-0.055	0.000	0.000	0.000	0.000
13	A	113	GLN	0	0.010	0.023	13.737	-0.032	-0.032	0.000	0.000	0.000	0.000
14	A	114	LYS	1	0.837	0.920	9.351	0.676	0.676	0.000	0.000	0.000	0.000
15	A	115	LEU	0	0.000	0.000	11.523	-0.169	-0.169	0.000	0.000	0.000	0.000
16	A	116	PRO	0	-0.012	-0.011	13.977	0.053	0.053	0.000	0.000	0.000	0.000
17	A	117	ASP	-1	-0.923	-0.946	16.038	-0.527	-0.527	0.000	0.000	0.000	0.000
18	A	118	ALA	0	-0.014	-0.011	16.153	-0.022	-0.022	0.000	0.000	0.000	0.000
19	A	119	ASN	0	-0.017	-0.027	17.250	0.072	0.072	0.000	0.000	0.000	0.000
20	A	120	LEU	0	-0.018	-0.005	18.226	0.050	0.050	0.000	0.000	0.000	0.000
21	A	121	ALA	0	-0.010	0.005	17.656	-0.072	-0.072	0.000	0.000	0.000	0.000
22	A	122	LEU	0	0.007	0.005	15.600	0.042	0.042	0.000	0.000	0.000	0.000
23	A	123	ILE	0	-0.018	-0.012	17.909	-0.034	-0.034	0.000	0.000	0.000	0.000
24	A	124	SER	0	0.046	0.017	17.811	0.014	0.014	0.000	0.000	0.000	0.000
25	A	125	VAL	0	-0.031	-0.001	20.045	0.011	0.011	0.000	0.000	0.000	0.000
26	A	126	ALA	0	-0.008	0.016	21.864	0.008	0.008	0.000	0.000	0.000	0.000
27	A	127	GLY	0	0.107	0.054	25.185	-0.007	-0.007	0.000	0.000	0.000	0.000
28	A	128	GLU	-1	-0.921	-0.967	27.880	-0.126	-0.126	0.000	0.000	0.000	0.000
29	A	129	TYR	0	-0.005	-0.023	25.649	0.006	0.006	0.000	0.000	0.000	0.000
30	A	130	ALA	0	-0.041	-0.008	25.144	-0.014	-0.014	0.000	0.000	0.000	0.000
31	A	131	ALA	0	0.100	0.035	26.197	-0.014	-0.014	0.000	0.000	0.000	0.000
32	A	132	GLU	-1	-0.934	-0.960	27.181	-0.178	-0.178	0.000	0.000	0.000	0.000
33	A	133	LEU	0	0.016	-0.011	21.440	-0.011	-0.011	0.000	0.000	0.000	0.000
34	A	134	ALA	0	0.038	0.014	24.246	-0.023	-0.023	0.000	0.000	0.000	0.000
35	A	135	ASN	0	0.046	0.008	26.036	-0.006	-0.006	0.000	0.000	0.000	0.000
36	A	136	GLN	0	-0.005	0.016	24.486	-0.021	-0.021	0.000	0.000	0.000	0.000
37	A	137	ALA	0	0.005	0.004	22.906	-0.013	-0.013	0.000	0.000	0.000	0.000
38	A	138	LEU	0	0.046	0.028	24.094	-0.005	-0.005	0.000	0.000	0.000	0.000
39	A	139	ASP	-1	-0.880	-0.912	27.256	-0.183	-0.183	0.000	0.000	0.000	0.000
40	A	140	ARG	1	0.800	0.890	22.002	0.284	0.284	0.000	0.000	0.000	0.000
41	A	141	ASN	0	-0.021	-0.012	24.467	-0.005	-0.005	0.000	0.000	0.000	0.000
42	A	142	LEU	0	0.028	0.030	20.165	-0.014	-0.014	0.000	0.000	0.000	0.000
43	A	143	ASN	0	0.040	0.021	22.839	0.047	0.047	0.000	0.000	0.000	0.000
44	A	144	VAL	0	-0.002	-0.012	22.345	-0.033	-0.033	0.000	0.000	0.000	0.000
45	A	145	MET	0	0.029	0.021	21.033	0.009	0.009	0.000	0.000	0.000	0.000
46	A	146	MET	0	-0.036	-0.004	21.908	-0.022	-0.022	0.000	0.000	0.000	0.000
47	A	147	PHE	0	0.033	0.017	21.248	0.010	0.010	0.000	0.000	0.000	0.000
48	A	148	SER	0	-0.077	-0.061	23.176	0.009	0.009	0.000	0.000	0.000	0.000
49	A	149	ASP	-1	-0.776	-0.864	25.089	-0.117	-0.117	0.000	0.000	0.000	0.000
50	A	150	ASN	0	-0.119	-0.080	28.496	-0.009	-0.009	0.000	0.000	0.000	0.000
51	A	151	VAL	0	0.042	0.029	28.782	-0.003	-0.003	0.000	0.000	0.000	0.000
52	A	152	THR	0	0.007	-0.013	31.884	0.006	0.006	0.000	0.000	0.000	0.000
53	A	153	LEU	0	0.026	0.010	34.828	-0.008	-0.008	0.000	0.000	0.000	0.000
54	A	154	GLU	-1	-0.868	-0.940	36.697	-0.100	-0.100	0.000	0.000	0.000	0.000
55	A	155	ASP	-1	-0.834	-0.894	32.786	-0.130	-0.130	0.000	0.000	0.000	0.000
56	A	156	GLU	-1	-0.783	-0.875	32.458	-0.143	-0.143	0.000	0.000	0.000	0.000
57	A	157	ILE	0	-0.023	-0.021	33.502	-0.005	-0.005	0.000	0.000	0.000	0.000
58	A	158	GLN	0	0.005	0.028	33.091	-0.003	-0.003	0.000	0.000	0.000	0.000
59	A	159	LEU	0	-0.023	-0.021	29.257	-0.006	-0.006	0.000	0.000	0.000	0.000
60	A	160	LYS	1	0.746	0.871	31.225	0.144	0.144	0.000	0.000	0.000	0.000
61	A	161	THR	0	-0.062	-0.041	33.242	0.000	0.000	0.000	0.000	0.000	0.000
62	A	162	ARG	1	0.823	0.901	30.520	0.170	0.170	0.000	0.000	0.000	0.000
63	A	163	ALA	0	0.001	-0.007	30.263	-0.003	-0.003	0.000	0.000	0.000	0.000
64	A	164	ARG	1	0.994	1.017	31.902	0.114	0.114	0.000	0.000	0.000	0.000
65	A	165	GLU	-1	-0.985	-0.981	34.784	-0.129	-0.129	0.000	0.000	0.000	0.000
66	A	166	LYS	1	0.808	0.887	30.052	0.192	0.192	0.000	0.000	0.000	0.000
67	A	167	GLY	0	-0.017	0.005	31.916	-0.007	-0.007	0.000	0.000	0.000	0.000
68	A	168	LEU	0	-0.090	-0.036	26.596	-0.012	-0.012	0.000	0.000	0.000	0.000
69	A	169	LEU	0	0.038	0.007	26.390	0.014	0.014	0.000	0.000	0.000	0.000
70	A	170	VAL	0	-0.009	-0.010	26.447	-0.020	-0.020	0.000	0.000	0.000	0.000
71	A	171	MET	0	-0.005	0.000	22.360	0.016	0.016	0.000	0.000	0.000	0.000
72	A	172	GLY	0	0.025	-0.025	26.484	-0.009	-0.009	0.000	0.000	0.000	0.000
73	A	173	PRO	0	-0.051	-0.027	27.694	-0.009	-0.009	0.000	0.000	0.000	0.000
74	A	174	ASP	-1	-0.928	-0.969	27.371	-0.129	-0.129	0.000	0.000	0.000	0.000
75	A	175	CYS	0	-0.072	0.011	24.512	0.012	0.012	0.000	0.000	0.000	0.000
76	A	176	GLY	0	0.005	-0.013	23.760	-0.021	-0.021	0.000	0.000	0.000	0.000
77	A	177	THR	0	-0.018	-0.025	22.374	-0.007	-0.007	0.000	0.000	0.000	0.000
78	A	178	SER	0	0.049	0.007	21.635	0.014	0.014	0.000	0.000	0.000	0.000
79	A	179	MET	0	-0.027	0.004	20.037	-0.023	-0.023	0.000	0.000	0.000	0.000
80	A	180	ILE	0	0.038	0.035	19.875	0.026	0.026	0.000	0.000	0.000	0.000
81	A	181	ALA	0	0.080	0.051	19.260	-0.047	-0.047	0.000	0.000	0.000	0.000
82	A	182	GLY	0	0.032	0.022	18.603	-0.029	-0.029	0.000	0.000	0.000	0.000
83	A	183	THR	0	-0.065	-0.041	14.386	-0.065	-0.065	0.000	0.000	0.000	0.000
84	A	184	PRO	0	-0.030	-0.010	13.885	0.036	0.036	0.000	0.000	0.000	0.000
85	A	185	LEU	0	0.011	-0.009	15.346	-0.075	-0.075	0.000	0.000	0.000	0.000
86	A	186	ALA	0	-0.004	0.001	16.779	0.048	0.048	0.000	0.000	0.000	0.000
87	A	187	PHE	0	-0.006	0.012	17.883	-0.010	-0.010	0.000	0.000	0.000	0.000
88	A	188	ALA	0	-0.006	0.020	18.153	0.015	0.015	0.000	0.000	0.000	0.000
89	A	189	ASN	0	0.006	-0.013	19.493	0.002	0.002	0.000	0.000	0.000	0.000
90	A	190	VAL	0	0.005	-0.007	17.111	-0.023	-0.023	0.000	0.000	0.000	0.000
91	A	191	MET	0	-0.013	0.010	19.818	0.025	0.025	0.000	0.000	0.000	0.000
92	A	192	PRO	0	0.012	0.010	22.358	-0.012	-0.012	0.000	0.000	0.000	0.000
93	A	193	GLU	-1	-0.926	-0.967	23.193	-0.175	-0.175	0.000	0.000	0.000	0.000
94	A	194	GLY	0	-0.009	-0.015	25.529	0.015	0.015	0.000	0.000	0.000	0.000
95	A	195	ASN	0	-0.033	0.011	28.897	-0.011	-0.011	0.000	0.000	0.000	0.000
96	A	196	ILE	0	0.021	0.012	30.707	0.002	0.002	0.000	0.000	0.000	0.000
97	A	197	GLY	0	0.017	0.016	29.445	-0.012	-0.012	0.000	0.000	0.000	0.000
98	A	198	VAL	0	-0.012	-0.019	28.385	0.009	0.009	0.000	0.000	0.000	0.000
99	A	199	ILE	0	0.007	0.016	28.849	-0.016	-0.016	0.000	0.000	0.000	0.000
100	A	200	GLY	0	0.046	0.005	29.978	0.012	0.012	0.000	0.000	0.000	0.000
101	A	201	ALA	0	-0.036	-0.005	30.075	-0.012	-0.012	0.000	0.000	0.000	0.000
102	A	202	SER	0	-0.015	-0.038	30.446	0.009	0.009	0.000	0.000	0.000	0.000
103	A	203	GLY	0	0.057	0.042	27.302	-0.010	-0.010	0.000	0.000	0.000	0.000
104	A	204	THR	0	0.052	0.007	27.505	-0.005	-0.005	0.000	0.000	0.000	0.000
105	A	205	GLY	0	-0.004	0.014	28.880	0.006	0.006	0.000	0.000	0.000	0.000
106	A	206	ILE	0	0.024	0.023	26.480	0.004	0.004	0.000	0.000	0.000	0.000
107	A	207	GLN	0	-0.036	-0.023	23.242	0.008	0.008	0.000	0.000	0.000	0.000
108	A	208	GLU	-1	-0.806	-0.898	27.095	-0.069	-0.069	0.000	0.000	0.000	0.000
109	A	209	LEU	0	-0.021	-0.001	30.321	0.005	0.005	0.000	0.000	0.000	0.000
110	A	210	CYS	0	-0.048	-0.040	26.639	-0.001	-0.001	0.000	0.000	0.000	0.000
111	A	211	SER	0	-0.057	-0.024	27.739	0.004	0.004	0.000	0.000	0.000	0.000
112	A	212	GLN	0	-0.009	-0.039	28.739	0.009	0.009	0.000	0.000	0.000	0.000
113	A	213	ILE	0	0.002	0.003	30.373	0.005	0.005	0.000	0.000	0.000	0.000
114	A	214	ALA	0	-0.011	0.001	27.599	0.004	0.004	0.000	0.000	0.000	0.000
115	A	215	LEU	0	-0.068	-0.013	29.659	0.008	0.008	0.000	0.000	0.000	0.000
116	A	216	ALA	0	-0.058	-0.037	32.001	0.007	0.007	0.000	0.000	0.000	0.000
117	A	217	GLY	0	-0.036	-0.019	32.647	0.003	0.003	0.000	0.000	0.000	0.000
118	A	218	GLU	-1	-0.836	-0.907	31.976	-0.068	-0.068	0.000	0.000	0.000	0.000
119	A	219	GLY	0	0.016	-0.010	28.214	-0.002	-0.002	0.000	0.000	0.000	0.000
120	A	220	ILE	0	-0.078	-0.047	24.259	0.003	0.003	0.000	0.000	0.000	0.000
121	A	221	THR	0	-0.028	-0.013	26.069	-0.007	-0.007	0.000	0.000	0.000	0.000
122	A	222	HIS	0	0.004	-0.020	24.173	-0.042	-0.042	0.000	0.000	0.000	0.000
123	A	223	ALA	0	-0.001	0.009	24.296	0.021	0.021	0.000	0.000	0.000	0.000
124	A	224	ILE	0	-0.034	-0.033	24.605	-0.022	-0.022	0.000	0.000	0.000	0.000
125	A	225	GLY	0	0.041	0.019	25.548	0.018	0.018	0.000	0.000	0.000	0.000
126	A	226	LEU	0	-0.033	-0.029	27.158	-0.008	-0.008	0.000	0.000	0.000	0.000
127	A	227	GLY	0	0.079	0.046	29.311	-0.002	-0.002	0.000	0.000	0.000	0.000
128	A	228	GLY	0	-0.001	-0.004	30.081	0.009	0.009	0.000	0.000	0.000	0.000
129	A	229	ARG	1	0.822	0.866	32.732	0.129	0.129	0.000	0.000	0.000	0.000
130	A	230	ASP	-1	-0.702	-0.824	33.045	-0.129	-0.129	0.000	0.000	0.000	0.000
131	A	231	LEU	0	0.010	-0.005	35.098	0.003	0.003	0.000	0.000	0.000	0.000
132	A	232	SER	0	-0.057	-0.022	38.113	0.008	0.008	0.000	0.000	0.000	0.000
133	A	233	ARG	1	0.931	0.951	40.102	0.066	0.066	0.000	0.000	0.000	0.000
134	A	234	GLU	-1	-0.893	-0.961	41.004	-0.080	-0.080	0.000	0.000	0.000	0.000
135	A	235	VAL	0	-0.038	0.005	35.529	-0.002	-0.002	0.000	0.000	0.000	0.000
136	A	236	GLY	0	-0.029	-0.008	38.984	-0.003	-0.003	0.000	0.000	0.000	0.000
137	A	237	GLY	0	0.038	0.017	37.076	0.002	0.002	0.000	0.000	0.000	0.000
138	A	238	ILE	0	-0.038	-0.019	34.677	-0.001	-0.001	0.000	0.000	0.000	0.000
139	A	239	SER	0	0.027	-0.004	30.669	0.000	0.000	0.000	0.000	0.000	0.000
140	A	240	ALA	0	0.004	0.000	32.643	-0.005	-0.005	0.000	0.000	0.000	0.000
141	A	241	LEU	0	-0.041	-0.021	34.559	0.002	0.002	0.000	0.000	0.000	0.000
142	A	242	THR	0	0.021	0.019	31.264	0.000	0.000	0.000	0.000	0.000	0.000
143	A	243	ALA	0	-0.016	-0.012	30.771	-0.006	-0.006	0.000	0.000	0.000	0.000
144	A	244	LEU	0	-0.008	-0.012	31.752	-0.002	-0.002	0.000	0.000	0.000	0.000
145	A	245	GLU	-1	-0.914	-0.949	34.805	-0.124	-0.124	0.000	0.000	0.000	0.000
146	A	246	MET	0	-0.032	-0.023	26.681	-0.003	-0.003	0.000	0.000	0.000	0.000
147	A	247	LEU	0	0.021	0.008	28.516	-0.003	-0.003	0.000	0.000	0.000	0.000
148	A	248	SER	0	-0.001	0.016	31.952	0.007	0.007	0.000	0.000	0.000	0.000
149	A	249	ALA	0	-0.027	-0.009	33.176	0.006	0.006	0.000	0.000	0.000	0.000
150	A	250	ASP	-1	-0.780	-0.895	28.943	-0.175	-0.175	0.000	0.000	0.000	0.000
151	A	251	GLU	-1	-0.919	-0.971	31.643	-0.103	-0.103	0.000	0.000	0.000	0.000
152	A	252	LYS	1	0.896	0.952	26.697	0.185	0.185	0.000	0.000	0.000	0.000
153	A	253	SER	0	-0.038	-0.016	29.856	0.001	0.001	0.000	0.000	0.000	0.000
154	A	254	GLU	-1	-0.813	-0.875	32.009	-0.086	-0.086	0.000	0.000	0.000	0.000
155	A	255	VAL	0	-0.005	0.004	34.464	0.006	0.006	0.000	0.000	0.000	0.000
156	A	256	LEU	0	-0.019	0.000	33.452	-0.010	-0.010	0.000	0.000	0.000	0.000
157	A	257	ALA	0	0.026	0.027	33.231	0.009	0.009	0.000	0.000	0.000	0.000
158	A	258	PHE	0	0.005	-0.005	33.245	-0.010	-0.010	0.000	0.000	0.000	0.000
159	A	259	VAL	0	0.035	0.029	32.235	0.008	0.008	0.000	0.000	0.000	0.000
160	A	260	SER	0	-0.021	-0.020	33.984	-0.009	-0.009	0.000	0.000	0.000	0.000
161	A	261	LYS	1	0.911	0.964	35.505	0.103	0.103	0.000	0.000	0.000	0.000
162	A	262	PRO	0	0.035	0.016	38.871	-0.004	-0.004	0.000	0.000	0.000	0.000
163	A	263	PRO	0	-0.005	0.019	40.296	0.001	0.001	0.000	0.000	0.000	0.000
164	A	264	ALA	0	-0.010	-0.009	42.675	0.004	0.004	0.000	0.000	0.000	0.000
165	A	265	GLU	-1	-0.836	-0.921	45.908	-0.061	-0.061	0.000	0.000	0.000	0.000
166	A	266	ALA	0	0.008	-0.002	47.626	-0.001	-0.001	0.000	0.000	0.000	0.000
167	A	267	VAL	0	-0.022	-0.009	41.140	-0.002	-0.002	0.000	0.000	0.000	0.000
168	A	268	ARG	1	0.953	0.967	43.134	0.060	0.060	0.000	0.000	0.000	0.000
169	A	269	LEU	0	-0.011	0.007	44.194	-0.001	-0.001	0.000	0.000	0.000	0.000
170	A	270	LYS	1	0.871	0.931	41.990	0.091	0.091	0.000	0.000	0.000	0.000
171	A	271	ILE	0	-0.004	-0.007	38.258	-0.003	-0.003	0.000	0.000	0.000	0.000
172	A	272	VAL	0	0.065	0.032	41.549	-0.002	-0.002	0.000	0.000	0.000	0.000
173	A	273	ASN	0	-0.003	0.001	43.842	0.001	0.001	0.000	0.000	0.000	0.000
174	A	274	ALA	0	0.011	0.016	40.032	0.000	0.000	0.000	0.000	0.000	0.000
175	A	275	MET	0	-0.020	-0.017	38.387	-0.001	-0.001	0.000	0.000	0.000	0.000
176	A	276	LYS	1	0.772	0.869	40.915	0.061	0.061	0.000	0.000	0.000	0.000
177	A	277	ALA	0	-0.032	-0.014	42.245	0.001	0.001	0.000	0.000	0.000	0.000
178	A	278	THR	0	-0.034	-0.013	37.564	-0.001	-0.001	0.000	0.000	0.000	0.000
179	A	279	GLY	0	-0.002	0.011	40.318	-0.001	-0.001	0.000	0.000	0.000	0.000
180	A	280	LYS	1	0.795	0.905	34.603	0.121	0.121	0.000	0.000	0.000	0.000
181	A	281	PRO	0	-0.012	0.019	39.521	0.001	0.001	0.000	0.000	0.000	0.000
182	A	282	THR	0	0.002	-0.009	37.769	-0.008	-0.008	0.000	0.000	0.000	0.000
183	A	283	VAL	0	-0.023	-0.007	37.720	0.005	0.005	0.000	0.000	0.000	0.000
184	A	284	ALA	0	-0.014	-0.010	37.888	-0.007	-0.007	0.000	0.000	0.000	0.000
185	A	285	LEU	0	-0.021	-0.008	35.944	0.005	0.005	0.000	0.000	0.000	0.000
186	A	286	PHE	0	-0.015	-0.017	38.339	-0.005	-0.005	0.000	0.000	0.000	0.000
187	A	287	LEU	0	-0.021	-0.035	35.414	0.004	0.004	0.000	0.000	0.000	0.000
188	A	288	GLY	0	0.028	0.015	40.045	0.001	0.001	0.000	0.000	0.000	0.000
189	A	289	TYR	0	-0.030	-0.015	43.283	0.002	0.002	0.000	0.000	0.000	0.000
190	A	290	THR	0	-0.003	0.001	45.634	-0.001	-0.001	0.000	0.000	0.000	0.000
191	A	291	PRO	0	0.001	0.006	46.178	0.001	0.001	0.000	0.000	0.000	0.000
192	A	292	ALA	0	-0.020	-0.002	48.385	0.002	0.002	0.000	0.000	0.000	0.000
193	A	293	VAL	0	0.043	0.024	50.187	0.002	0.002	0.000	0.000	0.000	0.000
194	A	294	ALA	0	0.030	0.004	48.415	-0.002	-0.002	0.000	0.000	0.000	0.000
195	A	295	ARG	1	0.880	0.937	47.093	0.052	0.052	0.000	0.000	0.000	0.000
196	A	296	ASP	-1	-0.854	-0.917	47.485	-0.056	-0.056	0.000	0.000	0.000	0.000
197	A	297	GLU	-1	-0.797	-0.879	47.363	-0.064	-0.064	0.000	0.000	0.000	0.000
198	A	298	ASN	0	-0.032	-0.021	42.086	0.004	0.004	0.000	0.000	0.000	0.000
199	A	299	VAL	0	-0.003	-0.010	42.303	-0.004	-0.004	0.000	0.000	0.000	0.000
200	A	300	TRP	0	0.017	0.008	42.556	0.004	0.004	0.000	0.000	0.000	0.000
201	A	301	PHE	0	-0.047	-0.030	42.431	-0.005	-0.005	0.000	0.000	0.000	0.000
202	A	302	ALA	0	-0.003	0.015	40.628	0.003	0.003	0.000	0.000	0.000	0.000
203	A	303	SER	0	-0.074	-0.047	42.315	-0.002	-0.002	0.000	0.000	0.000	0.000
204	A	304	SER	0	-0.036	-0.046	40.171	0.000	0.000	0.000	0.000	0.000	0.000
205	A	305	LEU	0	0.021	-0.011	33.458	-0.002	-0.002	0.000	0.000	0.000	0.000
206	A	306	ASP	-1	-0.850	-0.928	36.531	-0.056	-0.056	0.000	0.000	0.000	0.000
207	A	307	GLU	-1	-0.786	-0.860	37.571	-0.054	-0.054	0.000	0.000	0.000	0.000
208	A	308	ALA	0	-0.008	-0.027	37.059	0.000	0.000	0.000	0.000	0.000	0.000
209	A	309	ALA	0	0.046	0.028	34.648	-0.003	-0.003	0.000	0.000	0.000	0.000
210	A	310	ARG	1	0.972	0.993	36.115	0.048	0.048	0.000	0.000	0.000	0.000
211	A	311	LEU	0	-0.060	-0.036	39.055	0.001	0.001	0.000	0.000	0.000	0.000
212	A	312	ALA	0	0.040	0.018	35.285	0.000	0.000	0.000	0.000	0.000	0.000
213	A	313	CYS	0	-0.002	0.002	34.362	-0.002	-0.002	0.000	0.000	0.000	0.000
214	A	314	LEU	0	-0.031	0.005	36.947	0.002	0.002	0.000	0.000	0.000	0.000
215	A	315	LEU	0	0.006	-0.001	39.206	0.001	0.001	0.000	0.000	0.000	0.000
216	A	316	SER	0	-0.045	-0.029	34.552	0.002	0.002	0.000	0.000	0.000	0.000
217	A	317	ARG	1	0.883	0.915	37.293	0.055	0.055	0.000	0.000	0.000	0.000
218	A	318	VAL	0	-0.047	-0.019	39.211	0.002	0.002	0.000	0.000	0.000	0.000
219	A	319	THR	0	-0.015	-0.034	38.682	0.002	0.002	0.000	0.000	0.000	0.000
220	A	320	ALA	0	0.033	0.032	36.690	0.000	0.000	0.000	0.000	0.000	0.000
221	A	321	ARG	1	0.906	0.960	38.408	0.044	0.044	0.000	0.000	0.000	0.000
222	A	322	ARG	1	0.878	0.936	41.552	0.064	0.064	0.000	0.000	0.000	0.000
223	A	323	ASN	0	-0.031	-0.045	38.023	0.005	0.005	0.000	0.000	0.000	0.000
224	A	324	ALA	0	-0.038	-0.004	39.536	0.000	0.000	0.000	0.000	0.000	0.000
225	A	325	ILE	0	-0.067	-0.037	40.968	0.002	0.002	0.000	0.000	0.000	0.000
226	A	326	ALA	0	-0.022	0.000	43.120	0.001	0.001	0.000	0.000	0.000	0.000
227	A	327	PRO	0	-0.012	0.017	44.920	0.002	0.002	0.000	0.000	0.000	0.000
228	A	328	VAL	0	0.033	-0.015	48.286	-0.002	-0.002	0.000	0.000	0.000	0.000
229	A	329	SER	0	-0.073	-0.049	50.418	0.000	0.000	0.000	0.000	0.000	0.000
230	A	330	SER	0	0.066	0.029	54.080	0.000	0.000	0.000	0.000	0.000	0.000
231	A	331	GLY	0	-0.057	-0.034	55.338	0.001	0.001	0.000	0.000	0.000	0.000
232	A	332	PHE	0	-0.028	-0.019	57.433	-0.001	-0.001	0.000	0.000	0.000	0.000
233	A	333	ILE	0	0.030	0.008	54.342	0.000	0.000	0.000	0.000	0.000	0.000
234	A	334	CYS	0	-0.019	-0.001	57.868	0.001	0.001	0.000	0.000	0.000	0.000
235	A	335	GLY	0	0.019	0.012	58.929	0.000	0.000	0.000	0.000	0.000	0.000
236	A	336	LEU	0	-0.004	0.015	59.777	0.001	0.001	0.000	0.000	0.000	0.000
237	A	337	TYR	0	0.018	0.008	55.430	0.000	0.000	0.000	0.000	0.000	0.000
238	A	338	THR	0	-0.056	-0.036	61.400	0.001	0.001	0.000	0.000	0.000	0.000
239	A	339	GLY	0	0.056	0.017	61.843	0.001	0.001	0.000	0.000	0.000	0.000
240	A	340	GLY	0	0.074	0.045	62.204	-0.001	-0.001	0.000	0.000	0.000	0.000
241	A	341	THR	0	-0.009	-0.020	60.376	-0.001	-0.001	0.000	0.000	0.000	0.000
242	A	342	LEU	0	-0.021	-0.004	56.446	-0.001	-0.001	0.000	0.000	0.000	0.000
243	A	343	ALA	0	0.026	0.016	58.592	-0.002	-0.002	0.000	0.000	0.000	0.000
244	A	344	ALA	0	0.038	0.011	60.535	-0.001	-0.001	0.000	0.000	0.000	0.000
245	A	345	GLU	-1	-0.928	-0.968	54.189	-0.030	-0.030	0.000	0.000	0.000	0.000
246	A	346	ALA	0	-0.018	-0.017	55.676	-0.002	-0.002	0.000	0.000	0.000	0.000
247	A	347	ALA	0	0.010	0.011	56.735	-0.002	-0.002	0.000	0.000	0.000	0.000
248	A	348	GLY	0	0.049	0.025	58.626	-0.001	-0.001	0.000	0.000	0.000	0.000
249	A	349	LEU	0	-0.071	-0.043	51.791	-0.002	-0.002	0.000	0.000	0.000	0.000
250	A	350	LEU	0	-0.020	-0.018	54.119	-0.002	-0.002	0.000	0.000	0.000	0.000
251	A	351	ALA	0	0.024	0.019	55.430	-0.001	-0.001	0.000	0.000	0.000	0.000
252	A	352	GLY	0	0.033	0.027	54.880	-0.001	-0.001	0.000	0.000	0.000	0.000
253	A	353	HIS	0	-0.113	-0.070	49.873	-0.003	-0.003	0.000	0.000	0.000	0.000
254	A	354	LEU	0	-0.037	-0.022	52.772	-0.002	-0.002	0.000	0.000	0.000	0.000
255	A	355	GLY	0	-0.037	0.006	55.555	0.000	0.000	0.000	0.000	0.000	0.000
256	A	356	VAL	0	-0.031	-0.020	56.939	0.001	0.001	0.000	0.000	0.000	0.000
257	A	357	GLU	-1	-0.953	-0.987	60.055	-0.030	-0.030	0.000	0.000	0.000	0.000
258	A	358	ALA	0	-0.038	-0.015	59.435	0.001	0.001	0.000	0.000	0.000	0.000
259	A	359	ASP	-1	-0.899	-0.944	61.579	-0.026	-0.026	0.000	0.000	0.000	0.000
260	A	360	ASP	-1	-0.908	-0.952	64.668	-0.021	-0.021	0.000	0.000	0.000	0.000
261	A	361	THR	0	-0.131	-0.060	67.473	0.000	0.000	0.000	0.000	0.000	0.000
262	A	362	HIS	0	-0.008	-0.016	65.349	0.000	0.000	0.000	0.000	0.000	0.000
263	A	363	GLN	0	-0.038	-0.034	69.601	0.001	0.001	0.000	0.000	0.000	0.000
264	A	364	HIS	0	-0.016	-0.010	71.348	0.000	0.000	0.000	0.000	0.000	0.000
265	A	365	GLY	0	0.107	0.063	68.921	0.000	0.000	0.000	0.000	0.000	0.000
266	A	366	MET	0	-0.103	-0.027	66.717	-0.001	-0.001	0.000	0.000	0.000	0.000
267	A	367	MET	0	0.000	0.004	63.410	0.000	0.000	0.000	0.000	0.000	0.000
268	A	368	LEU	0	0.004	-0.008	59.618	-0.001	-0.001	0.000	0.000	0.000	0.000
269	A	369	ASP	-1	-0.854	-0.934	63.756	-0.026	-0.026	0.000	0.000	0.000	0.000
270	A	370	ALA	0	0.033	0.029	61.664	0.000	0.000	0.000	0.000	0.000	0.000
271	A	371	ASP	-1	-0.919	-0.956	60.832	-0.035	-0.035	0.000	0.000	0.000	0.000
272	A	372	SER	0	-0.062	-0.043	61.727	0.000	0.000	0.000	0.000	0.000	0.000
273	A	373	HIS	0	-0.004	0.014	57.485	0.001	0.001	0.000	0.000	0.000	0.000
274	A	374	GLN	0	-0.036	-0.039	61.053	0.001	0.001	0.000	0.000	0.000	0.000
275	A	375	ILE	0	-0.055	-0.017	57.823	0.000	0.000	0.000	0.000	0.000	0.000
276	A	376	ILE	0	-0.021	-0.024	61.859	0.001	0.001	0.000	0.000	0.000	0.000
277	A	377	ASP	-1	-0.809	-0.908	63.870	-0.019	-0.019	0.000	0.000	0.000	0.000
278	A	378	LEU	0	-0.077	-0.049	64.810	0.001	0.001	0.000	0.000	0.000	0.000
279	A	379	GLY	0	-0.018	-0.024	67.171	0.001	0.001	0.000	0.000	0.000	0.000
280	A	380	ASP	-1	-0.838	-0.920	68.622	-0.017	-0.017	0.000	0.000	0.000	0.000
281	A	381	ASP	-1	-0.883	-0.946	71.078	-0.014	-0.014	0.000	0.000	0.000	0.000
282	A	382	PHE	0	-0.111	-0.050	72.704	0.000	0.000	0.000	0.000	0.000	0.000
283	A	383	TYR	0	-0.032	-0.018	69.669	0.000	0.000	0.000	0.000	0.000	0.000
284	A	384	THR	0	-0.011	-0.008	71.766	0.001	0.001	0.000	0.000	0.000	0.000
285	A	385	VAL	0	0.015	0.023	74.362	0.001	0.001	0.000	0.000	0.000	0.000
286	A	386	GLY	0	-0.061	-0.035	77.772	0.000	0.000	0.000	0.000	0.000	0.000
287	A	387	ARG	1	0.836	0.914	72.592	0.015	0.015	0.000	0.000	0.000	0.000
288	A	388	PRO	0	0.003	0.003	72.131	0.000	0.000	0.000	0.000	0.000	0.000
289	A	389	HIS	0	0.086	0.051	66.729	0.000	0.000	0.000	0.000	0.000	0.000
290	A	390	PRO	0	0.060	0.028	65.949	0.000	0.000	0.000	0.000	0.000	0.000
291	A	391	MET	0	-0.059	-0.025	62.591	0.000	0.000	0.000	0.000	0.000	0.000
292	A	392	ILE	0	-0.070	-0.033	65.202	0.001	0.001	0.000	0.000	0.000	0.000
293	A	393	ASP	-1	-0.848	-0.900	67.809	-0.012	-0.012	0.000	0.000	0.000	0.000
294	A	394	PRO	0	0.006	0.006	64.322	-0.001	-0.001	0.000	0.000	0.000	0.000
295	A	395	THR	0	-0.045	-0.050	66.209	-0.001	-0.001	0.000	0.000	0.000	0.000
296	A	396	LEU	0	-0.010	0.003	68.580	0.000	0.000	0.000	0.000	0.000	0.000
297	A	397	ARG	1	0.806	0.884	59.502	0.020	0.020	0.000	0.000	0.000	0.000
298	A	398	ASN	0	0.034	-0.001	62.999	-0.001	-0.001	0.000	0.000	0.000	0.000
299	A	399	GLN	0	-0.070	-0.025	64.734	0.000	0.000	0.000	0.000	0.000	0.000
300	A	400	LEU	0	-0.004	-0.008	65.901	-0.001	-0.001	0.000	0.000	0.000	0.000
301	A	401	ILE	0	-0.016	-0.001	60.101	-0.001	-0.001	0.000	0.000	0.000	0.000
302	A	402	ALA	0	0.005	0.004	62.844	-0.001	-0.001	0.000	0.000	0.000	0.000
303	A	403	ASP	-1	-0.833	-0.922	64.296	-0.019	-0.019	0.000	0.000	0.000	0.000
304	A	404	LEU	0	-0.041	-0.008	60.506	-0.001	-0.001	0.000	0.000	0.000	0.000
305	A	405	GLY	0	0.014	0.012	62.476	-0.001	-0.001	0.000	0.000	0.000	0.000
306	A	406	ALA	0	-0.071	-0.031	63.506	0.000	0.000	0.000	0.000	0.000	0.000
307	A	407	LYS	1	0.896	0.949	64.196	0.022	0.022	0.000	0.000	0.000	0.000
308	A	408	PRO	0	0.046	0.024	61.438	-0.001	-0.001	0.000	0.000	0.000	0.000
309	A	409	GLN	0	0.077	0.050	60.299	-0.001	-0.001	0.000	0.000	0.000	0.000
310	A	410	VAL	0	-0.017	-0.004	59.284	-0.001	-0.001	0.000	0.000	0.000	0.000
311	A	411	ARG	1	0.797	0.906	53.738	0.036	0.036	0.000	0.000	0.000	0.000
312	A	412	VAL	0	-0.015	-0.007	52.682	-0.001	-0.001	0.000	0.000	0.000	0.000
313	A	413	LEU	0	0.004	0.013	55.133	0.001	0.001	0.000	0.000	0.000	0.000
314	A	414	LEU	0	-0.026	-0.017	52.737	-0.001	-0.001	0.000	0.000	0.000	0.000
315	A	415	LEU	0	0.003	-0.013	55.055	0.002	0.002	0.000	0.000	0.000	0.000
316	A	416	ASP	-1	-0.714	-0.844	55.050	-0.022	-0.022	0.000	0.000	0.000	0.000
317	A	417	VAL	0	0.018	-0.001	55.178	0.001	0.001	0.000	0.000	0.000	0.000
318	A	418	VAL	0	0.015	0.009	56.144	0.000	0.000	0.000	0.000	0.000	0.000
319	A	419	ILE	0	-0.042	-0.007	54.770	0.001	0.001	0.000	0.000	0.000	0.000
320	A	420	GLY	0	0.039	0.020	58.929	0.000	0.000	0.000	0.000	0.000	0.000
321	A	421	PHE	0	-0.042	-0.043	60.415	0.000	0.000	0.000	0.000	0.000	0.000
322	A	422	GLY	0	-0.015	-0.006	63.970	-0.001	-0.001	0.000	0.000	0.000	0.000
323	A	423	ALA	0	0.031	0.041	62.336	0.000	0.000	0.000	0.000	0.000	0.000
324	A	424	THR	0	-0.013	-0.010	62.735	0.001	0.001	0.000	0.000	0.000	0.000
325	A	425	ALA	0	0.006	-0.002	62.395	0.000	0.000	0.000	0.000	0.000	0.000
326	A	426	ASP	-1	-0.840	-0.920	57.919	-0.011	-0.011	0.000	0.000	0.000	0.000
327	A	427	PRO	0	-0.015	-0.004	58.336	0.000	0.000	0.000	0.000	0.000	0.000
328	A	428	ALA	0	0.065	0.037	54.735	-0.001	-0.001	0.000	0.000	0.000	0.000
329	A	429	ALA	0	0.074	0.047	56.784	-0.001	-0.001	0.000	0.000	0.000	0.000
330	A	430	SER	0	-0.073	-0.036	58.231	-0.001	-0.001	0.000	0.000	0.000	0.000
331	A	431	LEU	0	0.028	0.010	57.338	0.000	0.000	0.000	0.000	0.000	0.000
332	A	432	VAL	0	0.004	0.001	54.399	-0.001	-0.001	0.000	0.000	0.000	0.000
333	A	433	SER	0	-0.034	-0.013	57.164	0.000	0.000	0.000	0.000	0.000	0.000
334	A	434	ALA	0	-0.044	-0.023	60.083	0.000	0.000	0.000	0.000	0.000	0.000
335	A	435	TRP	0	0.032	0.000	51.665	-0.001	-0.001	0.000	0.000	0.000	0.000
336	A	436	GLN	0	0.034	0.019	54.585	0.000	0.000	0.000	0.000	0.000	0.000
337	A	437	LYS	1	0.919	0.963	58.424	0.015	0.015	0.000	0.000	0.000	0.000
338	A	438	ALA	0	0.014	0.013	60.058	0.000	0.000	0.000	0.000	0.000	0.000
339	A	439	CYS	0	-0.033	-0.026	56.318	-0.001	-0.001	0.000	0.000	0.000	0.000
340	A	440	ALA	0	-0.048	-0.016	58.385	-0.001	-0.001	0.000	0.000	0.000	0.000
341	A	441	ALA	0	-0.055	-0.020	60.400	0.000	0.000	0.000	0.000	0.000	0.000
342	A	442	ARG	1	0.727	0.880	58.543	0.028	0.028	0.000	0.000	0.000	0.000
343	A	443	LEU	0	0.009	0.007	59.660	0.000	0.000	0.000	0.000	0.000	0.000
344	A	444	ASP	-1	-0.838	-0.919	54.439	-0.032	-0.032	0.000	0.000	0.000	0.000
345	A	445	ASN	0	-0.034	-0.017	54.633	-0.001	-0.001	0.000	0.000	0.000	0.000
346	A	446	GLN	0	-0.087	-0.051	56.160	0.000	0.000	0.000	0.000	0.000	0.000
347	A	447	PRO	0	0.094	0.064	52.612	0.002	0.002	0.000	0.000	0.000	0.000
348	A	448	LEU	0	0.003	-0.004	55.088	0.000	0.000	0.000	0.000	0.000	0.000
349	A	449	TYR	0	0.058	0.021	49.755	0.000	0.000	0.000	0.000	0.000	0.000
350	A	450	ALA	0	0.022	0.022	51.998	0.001	0.001	0.000	0.000	0.000	0.000
351	A	451	ILE	0	-0.006	-0.003	49.355	-0.001	-0.001	0.000	0.000	0.000	0.000
352	A	452	ALA	0	0.014	0.003	50.766	0.001	0.001	0.000	0.000	0.000	0.000
353	A	453	THR	0	-0.007	0.014	50.276	-0.001	-0.001	0.000	0.000	0.000	0.000
354	A	454	VAL	0	0.041	0.011	51.161	0.001	0.001	0.000	0.000	0.000	0.000
355	A	455	THR	0	-0.013	0.005	52.230	-0.001	-0.001	0.000	0.000	0.000	0.000
356	A	456	GLY	0	0.068	0.020	53.851	0.001	0.001	0.000	0.000	0.000	0.000
357	A	457	THR	0	-0.067	-0.055	52.433	-0.001	-0.001	0.000	0.000	0.000	0.000
358	A	458	GLU	-1	-0.732	-0.847	48.931	-0.010	-0.010	0.000	0.000	0.000	0.000
359	A	459	ARG	1	0.879	0.938	51.720	0.004	0.004	0.000	0.000	0.000	0.000
360	A	460	ASP	-1	-0.764	-0.848	54.791	-0.010	-0.010	0.000	0.000	0.000	0.000
361	A	461	PRO	0	-0.061	-0.041	56.818	0.000	0.000	0.000	0.000	0.000	0.000
362	A	462	GLN	0	0.035	-0.001	57.532	0.001	0.001	0.000	0.000	0.000	0.000
363	A	463	CYS	0	-0.097	-0.010	52.344	0.000	0.000	0.000	0.000	0.000	0.000
364	A	464	ARG	1	0.861	0.902	48.248	0.020	0.020	0.000	0.000	0.000	0.000
365	A	465	SER	0	-0.021	-0.055	47.289	-0.001	-0.001	0.000	0.000	0.000	0.000
366	A	466	GLN	0	0.015	-0.002	48.924	-0.001	-0.001	0.000	0.000	0.000	0.000
367	A	467	GLN	0	-0.028	-0.018	51.241	-0.002	-0.002	0.000	0.000	0.000	0.000
368	A	468	ILE	0	0.005	-0.012	46.696	-0.001	-0.001	0.000	0.000	0.000	0.000
369	A	469	ALA	0	0.023	0.019	47.438	-0.002	-0.002	0.000	0.000	0.000	0.000
370	A	470	THR	0	-0.008	0.001	48.396	0.000	0.000	0.000	0.000	0.000	0.000
371	A	471	LEU	0	-0.057	-0.029	50.644	-0.001	-0.001	0.000	0.000	0.000	0.000
372	A	472	GLU	-1	-0.858	-0.949	44.327	-0.034	-0.034	0.000	0.000	0.000	0.000
373	A	473	ASP	-1	-0.926	-0.944	46.718	-0.020	-0.020	0.000	0.000	0.000	0.000
374	A	474	ALA	0	-0.097	-0.050	48.318	0.000	0.000	0.000	0.000	0.000	0.000
375	A	475	GLY	0	-0.012	-0.013	47.954	-0.001	-0.001	0.000	0.000	0.000	0.000
376	A	476	ILE	0	-0.086	-0.035	49.039	-0.002	-0.002	0.000	0.000	0.000	0.000
377	A	477	ALA	0	-0.001	-0.001	46.743	0.000	0.000	0.000	0.000	0.000	0.000
378	A	478	VAL	0	-0.014	0.000	46.751	0.001	0.001	0.000	0.000	0.000	0.000
379	A	479	VAL	0	-0.005	0.006	44.695	-0.002	-0.002	0.000	0.000	0.000	0.000
380	A	480	SER	0	-0.022	-0.025	43.962	0.002	0.002	0.000	0.000	0.000	0.000
381	A	481	SER	0	-0.022	-0.009	46.564	0.001	0.001	0.000	0.000	0.000	0.000
382	A	482	LEU	0	0.090	0.045	48.886	-0.002	-0.002	0.000	0.000	0.000	0.000
383	A	483	PRO	0	0.017	0.012	47.792	-0.001	-0.001	0.000	0.000	0.000	0.000
384	A	484	GLU	-1	-0.840	-0.906	43.119	-0.049	-0.049	0.000	0.000	0.000	0.000
385	A	485	ALA	0	0.019	0.005	46.928	-0.001	-0.001	0.000	0.000	0.000	0.000
386	A	486	THR	0	0.022	-0.006	49.657	-0.001	-0.001	0.000	0.000	0.000	0.000
387	A	487	LEU	0	-0.017	0.011	45.015	-0.001	-0.001	0.000	0.000	0.000	0.000
388	A	488	LEU	0	0.006	-0.011	44.890	-0.002	-0.002	0.000	0.000	0.000	0.000
389	A	489	ALA	0	-0.007	-0.012	47.659	-0.001	-0.001	0.000	0.000	0.000	0.000
390	A	490	ALA	0	0.019	-0.003	50.542	0.000	0.000	0.000	0.000	0.000	0.000
391	A	491	ALA	0	-0.035	-0.010	46.128	-0.001	-0.001	0.000	0.000	0.000	0.000
392	A	492	LEU	0	-0.029	-0.024	46.784	-0.001	-0.001	0.000	0.000	0.000	0.000
393	A	493	ILE	0	-0.031	0.008	49.495	0.001	0.001	0.000	0.000	0.000	0.000
394	A	494	HIS	0	-0.024	-0.003	50.025	0.002	0.002	0.000	0.000	0.000	0.000
395	A	495	PRO	0	-0.027	0.006	49.130	-0.002	-0.002	0.000	0.000	0.000	0.000
396	A	496	LEU	0	-0.008	0.007	43.074	-0.002	-0.002	0.000	0.000	0.000	0.000
397	A	497	SER	0	0.014	0.005	44.834	0.003	0.003	0.000	0.000	0.000	0.000
398	A	498	PRO	0	-0.037	-0.022	44.763	-0.001	-0.001	0.000	0.000	0.000	0.000
399	A	499	ALA	0	-0.017	-0.015	39.855	-0.001	-0.001	0.000	0.000	0.000	0.000
400	A	500	ALA	0	0.027	0.027	37.233	0.001	0.001	0.000	0.000	0.000	0.000
401	A	501	GLN	0	-0.032	-0.024	36.822	0.001	0.001	0.000	0.000	0.000	0.000
402	A	502	GLN	0	-0.040	-0.023	28.710	0.001	0.001	0.000	0.000	0.000	0.000
403	A	503	HIS	0	-0.045	-0.033	32.688	-0.004	-0.004	0.000	0.000	0.000	0.000
404	A	504	THR	0	-0.025	-0.010	28.371	-0.001	-0.001	0.000	0.000	0.000	0.000
405	A	505	PRO	0	0.032	0.015	27.733	-0.010	-0.010	0.000	0.000	0.000	0.000
406	A	506	SER	0	0.079	0.034	24.743	-0.010	-0.010	0.000	0.000	0.000	0.000
407	A	507	LEU	0	-0.077	-0.037	21.396	-0.026	-0.026	0.000	0.000	0.000	0.000
408	A	508	LEU	0	-0.034	-0.027	22.251	-0.024	-0.024	0.000	0.000	0.000	0.000
409	A	509	GLU	-1	-0.858	-0.884	23.216	-0.217	-0.217	0.000	0.000	0.000	0.000
410	A	510	ASN	0	-0.020	-0.016	18.455	-0.042	-0.042	0.000	0.000	0.000	0.000
411	A	511	VAL	0	0.018	0.013	16.728	0.009	0.009	0.000	0.000	0.000	0.000
412	A	512	ALA	0	0.011	0.027	14.427	-0.080	-0.080	0.000	0.000	0.000	0.000
413	A	513	VAL	0	0.017	0.013	13.509	0.074	0.074	0.000	0.000	0.000	0.000
414	A	514	ILE	0	0.016	0.008	13.029	-0.168	-0.168	0.000	0.000	0.000	0.000
415	A	515	ASN	0	-0.055	-0.052	12.577	0.128	0.128	0.000	0.000	0.000	0.000
416	A	516	ILE	0	0.013	0.007	14.260	-0.034	-0.034	0.000	0.000	0.000	0.000
417	A	517	GLY	0	0.012	0.014	16.455	0.021	0.021	0.000	0.000	0.000	0.000
418	A	518	LEU	0	0.008	0.005	15.954	-0.015	-0.015	0.000	0.000	0.000	0.000
419	A	519	ARG	1	0.930	0.951	6.567	0.215	0.215	0.000	0.000	0.000	0.000
420	A	520	SER	0	0.016	0.003	11.056	-0.142	-0.142	0.000	0.000	0.000	0.000
421	A	521	PHE	0	0.071	0.035	12.085	-0.043	-0.043	0.000	0.000	0.000	0.000
422	A	522	ALA	0	0.057	0.026	9.480	-0.060	-0.060	0.000	0.000	0.000	0.000
423	A	523	LEU	0	-0.065	-0.040	6.520	-0.256	-0.256	0.000	0.000	0.000	0.000
424	A	524	GLH	0	-0.030	-0.031	8.194	-0.074	-0.074	0.000	0.000	0.000	0.000
425	A	525	LEU	0	0.026	0.013	10.296	0.032	0.032	0.000	0.000	0.000	0.000
426	A	526	GLN	0	-0.003	-0.006	2.314	-4.943	-3.415	1.843	-1.571	-1.800	-0.021
427	A	527	SER	0	-0.028	-0.009	6.620	0.146	0.146	0.000	0.000	0.000	0.000
428	A	528	ALA	0	-0.036	-0.006	8.628	0.124	0.124	0.000	0.000	0.000	0.000
429	A	529	SER	0	-0.051	-0.028	7.683	0.077	0.077	0.000	0.000	0.000	0.000
430	A	530	LYS	1	0.928	0.969	8.739	0.614	0.614	0.000	0.000	0.000	0.000
431	A	531	PRO	0	-0.007	-0.002	9.247	-0.332	-0.332	0.000	0.000	0.000	0.000
432	A	532	VAL	0	0.012	0.006	8.630	0.197	0.197	0.000	0.000	0.000	0.000
433	A	533	VAL	0	-0.046	-0.005	8.427	-0.490	-0.490	0.000	0.000	0.000	0.000
434	A	534	HIS	0	-0.022	-0.009	9.247	0.156	0.156	0.000	0.000	0.000	0.000
435	A	535	TYR	0	0.016	-0.009	10.842	0.046	0.046	0.000	0.000	0.000	0.000
436	A	536	GLN	0	-0.023	-0.011	10.906	0.117	0.117	0.000	0.000	0.000	0.000
437	A	537	TRP	0	0.086	0.034	14.603	0.029	0.029	0.000	0.000	0.000	0.000
438	A	538	SER	0	-0.028	-0.019	18.356	0.015	0.015	0.000	0.000	0.000	0.000
439	A	539	PRO	0	0.042	0.042	21.153	0.000	0.000	0.000	0.000	0.000	0.000
440	A	540	VAL	0	-0.053	-0.020	23.954	0.017	0.017	0.000	0.000	0.000	0.000
441	A	541	ALA	0	0.025	0.005	23.663	-0.007	-0.007	0.000	0.000	0.000	0.000
442	A	542	GLY	0	0.056	0.017	21.888	0.005	0.005	0.000	0.000	0.000	0.000
443	A	543	GLY	0	-0.017	-0.012	22.659	0.011	0.011	0.000	0.000	0.000	0.000
444	A	544	ASN	0	-0.022	0.001	25.217	0.018	0.018	0.000	0.000	0.000	0.000
445	A	545	LYS	1	1.025	0.992	23.030	0.006	0.006	0.000	0.000	0.000	0.000
446	A	546	LYS	1	0.952	0.987	26.043	0.017	0.017	0.000	0.000	0.000	0.000
447	A	547	LEU	0	0.053	0.024	28.429	0.002	0.002	0.000	0.000	0.000	0.000
448	A	548	ALA	0	0.045	0.033	23.001	-0.004	-0.004	0.000	0.000	0.000	0.000
449	A	549	ARG	1	0.905	0.942	22.884	-0.006	-0.006	0.000	0.000	0.000	0.000
450	A	550	LEU	0	-0.061	-0.031	25.897	0.003	0.003	0.000	0.000	0.000	0.000
451	A	551	LEU	0	0.038	0.002	25.605	0.001	0.001	0.000	0.000	0.000	0.000
452	A	552	GLU	-1	-0.868	-0.921	21.608	-0.034	-0.034	0.000	0.000	0.000	0.000
453	A	553	ARG	1	0.905	0.953	24.485	0.024	0.024	0.000	0.000	0.000	0.000
454	A	554	LEU	0	-0.066	-0.037	27.357	0.004	0.004	0.000	0.000	0.000	0.000
455	A	555	GLN	0	0.001	0.030	24.098	0.001	0.001	0.000	0.000	0.000	0.000

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