FMO DATABASE

FMODB ID: 6YMQZ

Calculation Name: 3JUR-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3JUR

Chain ID: A

ChEMBL ID:

UniProt ID: Q9WYR8

Base Structure: X-ray

Registration Date: 2023-09-24

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	444
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-8654320.899481
FMO2-HF: Nuclear repulsion	8479180.544281
FMO2-HF: Total energy	-175140.3552
FMO2-MP2: Total energy	-175653.290116

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:5:GLU)

Summations of interaction energy for fragment #1(A:5:GLU)

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.
-26.25	-22.174	0.713	-1.667	-3.123	0.005

Interaction energy analysis for fragmet #1(A:5:GLU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.881 / q_NPA : -0.949

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	7	ALA	0	0.061	0.031	3.862	-7.721	-5.862	-0.006	-0.841	-1.013	0.002
4	A	8	LYS	1	0.842	0.906	2.464	-46.200	-44.995	0.684	-0.483	-1.406	0.002
5	A	9	LYS	1	0.952	0.969	3.196	-42.151	-41.139	0.035	-0.343	-0.704	0.001
6	A	10	ILE	0	0.007	0.019	5.532	-3.846	-3.846	0.000	0.000	0.000	0.000
7	A	11	GLU	-1	-0.740	-0.830	7.846	22.687	22.687	0.000	0.000	0.000	0.000
8	A	12	GLU	-1	-0.796	-0.894	6.069	31.588	31.588	0.000	0.000	0.000	0.000
9	A	13	GLU	-1	-0.818	-0.883	9.540	17.046	17.046	0.000	0.000	0.000	0.000
10	A	14	ILE	0	-0.012	0.004	11.471	-1.778	-1.778	0.000	0.000	0.000	0.000
11	A	15	LEU	0	-0.014	-0.007	11.365	-1.357	-1.357	0.000	0.000	0.000	0.000
12	A	16	ASN	0	-0.059	-0.029	12.066	-1.813	-1.813	0.000	0.000	0.000	0.000
13	A	17	HIS	1	0.777	0.893	15.018	-17.915	-17.915	0.000	0.000	0.000	0.000
14	A	18	VAL	0	0.007	0.005	17.405	-0.772	-0.772	0.000	0.000	0.000	0.000
15	A	19	ARG	1	0.818	0.895	18.514	-13.797	-13.797	0.000	0.000	0.000	0.000
16	A	20	GLU	-1	-0.751	-0.864	22.172	12.217	12.217	0.000	0.000	0.000	0.000
17	A	21	PRO	0	-0.035	0.009	25.643	-0.061	-0.061	0.000	0.000	0.000	0.000
18	A	22	GLN	0	0.000	-0.008	28.846	-0.034	-0.034	0.000	0.000	0.000	0.000
19	A	23	ILE	0	-0.022	0.001	31.438	-0.225	-0.225	0.000	0.000	0.000	0.000
20	A	24	PRO	0	-0.050	-0.024	34.384	-0.032	-0.032	0.000	0.000	0.000	0.000
21	A	25	ASP	-1	-0.854	-0.910	37.595	7.768	7.768	0.000	0.000	0.000	0.000
22	A	26	ARG	1	0.849	0.925	39.100	-7.265	-7.265	0.000	0.000	0.000	0.000
23	A	27	GLU	-1	-0.882	-0.925	40.935	7.624	7.624	0.000	0.000	0.000	0.000
24	A	28	VAL	0	0.011	0.015	42.960	-0.173	-0.173	0.000	0.000	0.000	0.000
25	A	29	ASN	0	0.033	0.013	44.598	0.165	0.165	0.000	0.000	0.000	0.000
26	A	30	LEU	0	0.022	0.006	45.489	-0.121	-0.121	0.000	0.000	0.000	0.000
27	A	31	LEU	0	-0.039	-0.033	47.474	-0.124	-0.124	0.000	0.000	0.000	0.000
28	A	32	ASP	-1	-0.839	-0.906	49.564	6.109	6.109	0.000	0.000	0.000	0.000
29	A	33	PHE	0	-0.026	-0.006	48.396	-0.127	-0.127	0.000	0.000	0.000	0.000
30	A	34	GLY	0	-0.032	-0.008	52.286	-0.035	-0.035	0.000	0.000	0.000	0.000
31	A	35	ALA	0	0.001	0.013	50.079	-0.055	-0.055	0.000	0.000	0.000	0.000
32	A	36	ARG	1	0.905	0.923	51.986	-5.625	-5.625	0.000	0.000	0.000	0.000
33	A	37	GLY	0	0.060	0.047	49.773	0.036	0.036	0.000	0.000	0.000	0.000
34	A	38	ASP	-1	-0.793	-0.892	50.499	5.765	5.765	0.000	0.000	0.000	0.000
35	A	39	GLY	0	0.011	0.005	50.594	-0.062	-0.062	0.000	0.000	0.000	0.000
36	A	40	ARG	1	0.829	0.900	51.557	-5.495	-5.495	0.000	0.000	0.000	0.000
37	A	41	THR	0	-0.016	-0.021	53.479	-0.108	-0.108	0.000	0.000	0.000	0.000
38	A	42	ASP	-1	-0.758	-0.828	51.792	6.209	6.209	0.000	0.000	0.000	0.000
39	A	43	CYS	0	-0.034	-0.009	48.972	-0.097	-0.097	0.000	0.000	0.000	0.000
40	A	44	SER	0	0.004	-0.023	48.480	0.125	0.125	0.000	0.000	0.000	0.000
41	A	45	GLU	-1	-0.834	-0.912	48.871	6.133	6.133	0.000	0.000	0.000	0.000
42	A	46	SER	0	-0.072	-0.033	49.684	-0.001	-0.001	0.000	0.000	0.000	0.000
43	A	47	PHE	0	0.056	0.016	43.159	0.072	0.072	0.000	0.000	0.000	0.000
44	A	48	LYS	1	0.859	0.924	45.868	-6.154	-6.154	0.000	0.000	0.000	0.000
45	A	49	ARG	1	0.875	0.918	47.289	-5.809	-5.809	0.000	0.000	0.000	0.000
46	A	50	ALA	0	0.045	0.041	46.019	0.005	0.005	0.000	0.000	0.000	0.000
47	A	51	ILE	0	0.010	0.003	41.613	0.082	0.082	0.000	0.000	0.000	0.000
48	A	52	GLU	-1	-0.844	-0.907	44.008	6.748	6.748	0.000	0.000	0.000	0.000
49	A	53	GLU	-1	-0.940	-0.987	46.520	6.208	6.208	0.000	0.000	0.000	0.000
50	A	54	LEU	0	0.017	0.017	41.632	-0.011	-0.011	0.000	0.000	0.000	0.000
51	A	55	SER	0	-0.025	0.001	42.299	0.035	0.035	0.000	0.000	0.000	0.000
52	A	56	LYS	1	0.896	0.939	43.325	-6.174	-6.174	0.000	0.000	0.000	0.000
53	A	57	GLN	0	-0.043	-0.014	45.209	-0.089	-0.089	0.000	0.000	0.000	0.000
54	A	58	GLY	0	-0.014	-0.010	42.006	0.051	0.051	0.000	0.000	0.000	0.000
55	A	59	GLY	0	0.031	0.005	39.188	0.246	0.246	0.000	0.000	0.000	0.000
56	A	60	GLY	0	-0.007	0.009	38.906	-0.213	-0.213	0.000	0.000	0.000	0.000
57	A	61	ARG	1	0.790	0.864	36.553	-7.859	-7.859	0.000	0.000	0.000	0.000
58	A	62	LEU	0	-0.003	-0.002	39.530	-0.226	-0.226	0.000	0.000	0.000	0.000
59	A	63	ILE	0	-0.019	-0.011	40.409	0.168	0.168	0.000	0.000	0.000	0.000
60	A	64	VAL	0	0.018	0.002	41.608	-0.236	-0.236	0.000	0.000	0.000	0.000
61	A	65	PRO	0	-0.013	-0.005	42.434	0.167	0.167	0.000	0.000	0.000	0.000
62	A	66	GLU	-1	-0.848	-0.939	44.644	6.809	6.809	0.000	0.000	0.000	0.000
63	A	67	GLY	0	-0.017	-0.008	45.727	-0.152	-0.152	0.000	0.000	0.000	0.000
64	A	68	VAL	0	-0.047	-0.031	46.017	0.175	0.175	0.000	0.000	0.000	0.000
65	A	69	PHE	0	0.003	-0.002	45.783	-0.200	-0.200	0.000	0.000	0.000	0.000
66	A	70	LEU	0	0.007	0.019	46.601	0.144	0.144	0.000	0.000	0.000	0.000
67	A	71	THR	0	-0.015	-0.028	44.668	-0.107	-0.107	0.000	0.000	0.000	0.000
68	A	72	GLY	0	0.040	0.031	47.143	0.022	0.022	0.000	0.000	0.000	0.000
69	A	73	PRO	0	-0.001	0.016	42.945	0.094	0.094	0.000	0.000	0.000	0.000
70	A	74	ILE	0	-0.030	-0.012	40.406	-0.113	-0.113	0.000	0.000	0.000	0.000
71	A	75	HIS	0	-0.045	-0.030	40.208	0.163	0.163	0.000	0.000	0.000	0.000
72	A	76	LEU	0	0.003	-0.001	35.610	-0.130	-0.130	0.000	0.000	0.000	0.000
73	A	77	LYS	1	0.857	0.895	38.915	-7.081	-7.081	0.000	0.000	0.000	0.000
74	A	78	SER	0	0.041	0.002	35.907	0.167	0.167	0.000	0.000	0.000	0.000
75	A	79	ASN	0	-0.049	-0.006	35.210	-0.015	-0.015	0.000	0.000	0.000	0.000
76	A	80	ILE	0	-0.027	0.002	36.111	-0.206	-0.206	0.000	0.000	0.000	0.000
77	A	81	GLU	-1	-0.791	-0.876	34.175	9.005	9.005	0.000	0.000	0.000	0.000
78	A	82	LEU	0	-0.026	-0.015	36.006	-0.284	-0.284	0.000	0.000	0.000	0.000
79	A	83	HIS	0	0.034	0.028	35.884	-0.002	-0.002	0.000	0.000	0.000	0.000
80	A	84	VAL	0	-0.025	-0.019	37.130	-0.282	-0.282	0.000	0.000	0.000	0.000
81	A	85	LYS	1	0.920	0.949	38.040	-7.376	-7.376	0.000	0.000	0.000	0.000
82	A	86	GLY	0	0.008	0.024	40.635	-0.027	-0.027	0.000	0.000	0.000	0.000
83	A	87	THR	0	-0.055	-0.031	41.305	0.225	0.225	0.000	0.000	0.000	0.000
84	A	88	ILE	0	0.002	0.006	40.123	-0.212	-0.212	0.000	0.000	0.000	0.000
85	A	89	LYS	1	0.807	0.878	42.270	-6.748	-6.748	0.000	0.000	0.000	0.000
86	A	90	PHE	0	0.031	0.012	40.217	-0.139	-0.139	0.000	0.000	0.000	0.000
87	A	91	ILE	0	0.020	0.021	45.034	-0.042	-0.042	0.000	0.000	0.000	0.000
88	A	92	PRO	0	-0.011	0.009	47.204	0.054	0.054	0.000	0.000	0.000	0.000
89	A	93	ASP	-1	-0.860	-0.941	48.269	5.930	5.930	0.000	0.000	0.000	0.000
90	A	94	PRO	0	0.008	-0.024	48.187	0.036	0.036	0.000	0.000	0.000	0.000
91	A	95	GLU	-1	-0.820	-0.874	49.241	5.873	5.873	0.000	0.000	0.000	0.000
92	A	96	ARG	1	0.777	0.870	49.144	-6.065	-6.065	0.000	0.000	0.000	0.000
93	A	97	TYR	0	-0.085	-0.041	43.926	0.126	0.126	0.000	0.000	0.000	0.000
94	A	98	LEU	0	-0.014	0.009	46.317	0.115	0.115	0.000	0.000	0.000	0.000
95	A	99	PRO	0	0.007	-0.005	48.675	-0.078	-0.078	0.000	0.000	0.000	0.000
96	A	100	VAL	0	-0.021	-0.002	45.494	0.098	0.098	0.000	0.000	0.000	0.000
97	A	101	VAL	0	-0.008	0.003	40.858	-0.044	-0.044	0.000	0.000	0.000	0.000
98	A	102	LEU	0	0.000	0.016	37.195	0.036	0.036	0.000	0.000	0.000	0.000
99	A	103	THR	0	0.000	-0.018	36.745	0.173	0.173	0.000	0.000	0.000	0.000
100	A	104	ARG	1	0.795	0.872	29.367	-9.856	-9.856	0.000	0.000	0.000	0.000
101	A	105	PHE	0	0.009	0.002	35.773	-0.048	-0.048	0.000	0.000	0.000	0.000
102	A	106	GLU	-1	-0.834	-0.920	33.646	8.432	8.432	0.000	0.000	0.000	0.000
103	A	107	GLY	0	0.038	0.020	31.719	0.128	0.128	0.000	0.000	0.000	0.000
104	A	108	ILE	0	-0.042	-0.012	32.511	0.129	0.129	0.000	0.000	0.000	0.000
105	A	109	GLU	-1	-0.734	-0.835	33.907	8.936	8.936	0.000	0.000	0.000	0.000
106	A	110	LEU	0	-0.038	-0.015	36.893	-0.189	-0.189	0.000	0.000	0.000	0.000
107	A	111	TYR	0	0.047	0.036	40.286	0.121	0.121	0.000	0.000	0.000	0.000
108	A	112	ASN	0	-0.015	-0.027	41.382	-0.338	-0.338	0.000	0.000	0.000	0.000
109	A	113	TYR	0	0.003	-0.021	43.700	-0.075	-0.075	0.000	0.000	0.000	0.000
110	A	114	SER	0	-0.024	-0.013	41.865	0.176	0.176	0.000	0.000	0.000	0.000
111	A	115	PRO	0	-0.023	-0.007	37.258	-0.075	-0.075	0.000	0.000	0.000	0.000
112	A	116	LEU	0	-0.019	0.018	39.113	-0.191	-0.191	0.000	0.000	0.000	0.000
113	A	117	VAL	0	-0.003	0.001	36.419	-0.149	-0.149	0.000	0.000	0.000	0.000
114	A	118	TYR	0	-0.039	-0.032	36.555	0.192	0.192	0.000	0.000	0.000	0.000
115	A	119	ALA	0	0.055	0.026	34.327	-0.142	-0.142	0.000	0.000	0.000	0.000
116	A	120	LEU	0	0.009	0.004	35.297	0.213	0.213	0.000	0.000	0.000	0.000
117	A	121	ASP	-1	-0.779	-0.839	34.531	8.337	8.337	0.000	0.000	0.000	0.000
118	A	122	CYS	0	-0.062	-0.034	34.571	-0.183	-0.183	0.000	0.000	0.000	0.000
119	A	123	GLU	-1	-0.875	-0.949	30.531	9.901	9.901	0.000	0.000	0.000	0.000
120	A	124	ASN	0	-0.041	-0.040	30.675	0.051	0.051	0.000	0.000	0.000	0.000
121	A	125	VAL	0	-0.003	0.011	31.101	-0.300	-0.300	0.000	0.000	0.000	0.000
122	A	126	ALA	0	0.014	0.000	30.827	0.370	0.370	0.000	0.000	0.000	0.000
123	A	127	ILE	0	-0.021	-0.001	31.551	-0.353	-0.353	0.000	0.000	0.000	0.000
124	A	128	THR	0	-0.002	-0.022	31.279	0.260	0.260	0.000	0.000	0.000	0.000
125	A	129	GLY	0	0.010	0.015	33.127	-0.288	-0.288	0.000	0.000	0.000	0.000
126	A	130	SER	0	-0.012	-0.018	33.651	0.234	0.234	0.000	0.000	0.000	0.000
127	A	131	GLY	0	0.011	0.025	35.883	-0.128	-0.128	0.000	0.000	0.000	0.000
128	A	132	VAL	0	-0.053	-0.033	36.803	0.256	0.256	0.000	0.000	0.000	0.000
129	A	133	LEU	0	0.005	0.008	35.136	-0.212	-0.212	0.000	0.000	0.000	0.000
130	A	134	ASP	-1	-0.753	-0.867	38.483	7.357	7.357	0.000	0.000	0.000	0.000
131	A	135	GLY	0	0.039	0.001	40.571	-0.146	-0.146	0.000	0.000	0.000	0.000
132	A	136	SER	0	-0.084	-0.055	41.707	-0.140	-0.140	0.000	0.000	0.000	0.000
133	A	137	ALA	0	-0.032	0.000	41.587	-0.172	-0.172	0.000	0.000	0.000	0.000
134	A	138	ASP	-1	-0.737	-0.861	43.264	6.757	6.757	0.000	0.000	0.000	0.000
135	A	139	ASN	0	-0.012	-0.036	45.105	0.088	0.088	0.000	0.000	0.000	0.000
136	A	140	GLU	-1	-0.960	-0.976	47.297	5.910	5.910	0.000	0.000	0.000	0.000
137	A	141	HIS	1	0.772	0.880	46.979	-6.482	-6.482	0.000	0.000	0.000	0.000
138	A	142	TRP	0	0.082	0.035	43.279	0.177	0.177	0.000	0.000	0.000	0.000
139	A	143	TRP	0	-0.017	-0.010	40.074	-0.019	-0.019	0.000	0.000	0.000	0.000
140	A	144	PRO	0	-0.006	0.009	43.611	0.066	0.066	0.000	0.000	0.000	0.000
141	A	145	TRP	0	0.006	0.000	44.407	-0.022	-0.022	0.000	0.000	0.000	0.000
142	A	146	LYS	1	0.840	0.940	37.609	-8.230	-8.230	0.000	0.000	0.000	0.000
143	A	147	GLY	0	0.020	0.007	42.969	0.049	0.049	0.000	0.000	0.000	0.000
144	A	148	LYS	1	0.803	0.894	39.766	-7.737	-7.737	0.000	0.000	0.000	0.000
145	A	149	LYS	1	0.842	0.909	44.819	-6.251	-6.251	0.000	0.000	0.000	0.000
146	A	150	ASP	-1	-0.824	-0.894	42.793	7.302	7.302	0.000	0.000	0.000	0.000
147	A	151	PHE	0	0.032	0.015	39.366	0.005	0.005	0.000	0.000	0.000	0.000
148	A	152	GLY	0	0.053	0.020	44.824	-0.011	-0.011	0.000	0.000	0.000	0.000
149	A	153	TRP	0	-0.078	-0.022	47.464	-0.129	-0.129	0.000	0.000	0.000	0.000
150	A	154	LYS	1	0.886	0.923	49.258	-6.209	-6.209	0.000	0.000	0.000	0.000
151	A	155	GLU	-1	-0.786	-0.890	52.942	6.057	6.057	0.000	0.000	0.000	0.000
152	A	156	GLY	0	-0.009	-0.002	54.585	-0.093	-0.093	0.000	0.000	0.000	0.000
153	A	157	LEU	0	-0.006	0.006	52.845	-0.050	-0.050	0.000	0.000	0.000	0.000
154	A	158	PRO	0	0.001	0.014	50.857	0.079	0.079	0.000	0.000	0.000	0.000
155	A	159	ASN	0	-0.030	-0.021	46.322	0.117	0.117	0.000	0.000	0.000	0.000
156	A	160	GLN	0	0.050	0.006	39.039	-0.055	-0.055	0.000	0.000	0.000	0.000
157	A	161	GLN	0	-0.015	0.005	44.033	0.045	0.045	0.000	0.000	0.000	0.000
158	A	162	GLU	-1	-0.786	-0.896	44.720	6.591	6.591	0.000	0.000	0.000	0.000
159	A	163	ASP	-1	-0.761	-0.864	44.739	6.717	6.717	0.000	0.000	0.000	0.000
160	A	164	VAL	0	0.010	0.000	39.385	0.093	0.093	0.000	0.000	0.000	0.000
161	A	165	LYS	1	0.782	0.896	41.493	-6.427	-6.427	0.000	0.000	0.000	0.000
162	A	166	LYS	1	0.894	0.928	43.633	-6.441	-6.441	0.000	0.000	0.000	0.000
163	A	167	LEU	0	0.013	0.011	38.863	-0.018	-0.018	0.000	0.000	0.000	0.000
164	A	168	LYS	1	0.839	0.904	36.647	-8.278	-8.278	0.000	0.000	0.000	0.000
165	A	169	GLU	-1	-0.839	-0.906	40.610	6.647	6.647	0.000	0.000	0.000	0.000
166	A	170	MET	0	-0.044	-0.022	43.402	-0.007	-0.007	0.000	0.000	0.000	0.000
167	A	171	ALA	0	-0.005	0.016	37.921	0.031	0.031	0.000	0.000	0.000	0.000
168	A	172	GLU	-1	-0.929	-0.946	39.679	7.543	7.543	0.000	0.000	0.000	0.000
169	A	173	ARG	1	0.800	0.867	40.652	-7.070	-7.070	0.000	0.000	0.000	0.000
170	A	174	GLY	0	0.002	0.015	40.868	-0.109	-0.109	0.000	0.000	0.000	0.000
171	A	175	THR	0	-0.014	-0.001	41.898	-0.011	-0.011	0.000	0.000	0.000	0.000
172	A	176	PRO	0	0.022	0.013	42.175	0.232	0.232	0.000	0.000	0.000	0.000
173	A	177	VAL	0	0.012	0.004	38.286	-0.047	-0.047	0.000	0.000	0.000	0.000
174	A	178	GLU	-1	-0.880	-0.965	41.617	7.236	7.236	0.000	0.000	0.000	0.000
175	A	179	GLU	-1	-0.891	-0.950	44.753	6.429	6.429	0.000	0.000	0.000	0.000
176	A	180	ARG	1	0.714	0.858	38.020	-7.946	-7.946	0.000	0.000	0.000	0.000
177	A	181	VAL	0	-0.004	-0.004	44.337	0.133	0.133	0.000	0.000	0.000	0.000
178	A	182	PHE	0	-0.038	-0.034	44.045	-0.082	-0.082	0.000	0.000	0.000	0.000
179	A	183	GLY	0	0.022	0.006	46.085	-0.129	-0.129	0.000	0.000	0.000	0.000
180	A	184	LYS	1	0.866	0.890	47.758	-5.822	-5.822	0.000	0.000	0.000	0.000
181	A	185	GLY	0	-0.028	-0.007	51.368	-0.045	-0.045	0.000	0.000	0.000	0.000
182	A	186	HIS	1	0.811	0.917	47.260	-6.489	-6.489	0.000	0.000	0.000	0.000
183	A	187	TYR	0	0.010	-0.002	46.594	-0.040	-0.040	0.000	0.000	0.000	0.000
184	A	188	LEU	0	-0.012	0.006	41.305	0.121	0.121	0.000	0.000	0.000	0.000
185	A	189	ARG	1	0.806	0.888	38.135	-8.095	-8.095	0.000	0.000	0.000	0.000
186	A	190	PRO	0	0.018	0.029	39.544	0.131	0.131	0.000	0.000	0.000	0.000
187	A	191	SER	0	0.006	-0.024	34.009	-0.028	-0.028	0.000	0.000	0.000	0.000
188	A	192	PHE	0	-0.044	-0.016	35.294	-0.209	-0.209	0.000	0.000	0.000	0.000
189	A	193	VAL	0	0.015	0.007	32.597	-0.189	-0.189	0.000	0.000	0.000	0.000
190	A	194	GLN	0	0.002	0.012	32.552	0.048	0.048	0.000	0.000	0.000	0.000
191	A	195	PHE	0	0.020	0.008	30.051	-0.187	-0.187	0.000	0.000	0.000	0.000
192	A	196	TYR	0	0.036	-0.003	30.913	0.336	0.336	0.000	0.000	0.000	0.000
193	A	197	ARG	1	0.804	0.855	30.660	-8.857	-8.857	0.000	0.000	0.000	0.000
194	A	198	CYS	0	-0.054	0.009	30.521	-0.244	-0.244	0.000	0.000	0.000	0.000
195	A	199	ARG	1	0.852	0.901	24.482	-10.876	-10.876	0.000	0.000	0.000	0.000
196	A	200	ASN	0	-0.017	-0.003	26.241	0.078	0.078	0.000	0.000	0.000	0.000
197	A	201	VAL	0	0.009	0.009	26.322	-0.395	-0.395	0.000	0.000	0.000	0.000
198	A	202	LEU	0	-0.005	0.000	25.879	0.483	0.483	0.000	0.000	0.000	0.000
199	A	203	VAL	0	-0.027	-0.017	27.204	-0.442	-0.442	0.000	0.000	0.000	0.000
200	A	204	GLU	-1	-0.843	-0.940	27.077	11.278	11.278	0.000	0.000	0.000	0.000
201	A	205	GLY	0	-0.001	0.017	28.976	-0.365	-0.365	0.000	0.000	0.000	0.000
202	A	206	VAL	0	-0.037	-0.011	30.917	-0.184	-0.184	0.000	0.000	0.000	0.000
203	A	207	LYS	1	0.828	0.910	32.188	-8.556	-8.556	0.000	0.000	0.000	0.000
204	A	208	ILE	0	-0.014	-0.007	32.187	-0.246	-0.246	0.000	0.000	0.000	0.000
205	A	209	ILE	0	0.006	-0.003	35.171	0.143	0.143	0.000	0.000	0.000	0.000
206	A	210	ASN	0	-0.036	-0.033	37.965	-0.014	-0.014	0.000	0.000	0.000	0.000
207	A	211	SER	0	0.073	0.018	35.779	-0.206	-0.206	0.000	0.000	0.000	0.000
208	A	212	PRO	0	0.003	0.008	38.397	-0.031	-0.031	0.000	0.000	0.000	0.000
209	A	213	MET	0	-0.037	-0.014	35.289	-0.158	-0.158	0.000	0.000	0.000	0.000
210	A	214	TRP	0	-0.015	0.019	31.328	0.074	0.074	0.000	0.000	0.000	0.000
211	A	215	CYS	0	-0.040	-0.010	31.397	-0.316	-0.316	0.000	0.000	0.000	0.000
212	A	216	ILE	0	0.029	0.010	28.491	-0.162	-0.162	0.000	0.000	0.000	0.000
213	A	217	HIS	0	-0.004	0.017	28.720	0.146	0.146	0.000	0.000	0.000	0.000
214	A	218	PRO	0	0.009	-0.005	25.759	-0.286	-0.286	0.000	0.000	0.000	0.000
215	A	219	VAL	0	0.015	0.001	27.841	0.234	0.234	0.000	0.000	0.000	0.000
216	A	220	LEU	0	-0.031	-0.011	27.481	-0.237	-0.237	0.000	0.000	0.000	0.000
217	A	221	SER	0	0.007	-0.012	26.721	-0.257	-0.257	0.000	0.000	0.000	0.000
218	A	222	GLU	-1	-0.874	-0.936	22.128	13.201	13.201	0.000	0.000	0.000	0.000
219	A	223	ASN	0	-0.041	-0.024	21.785	0.034	0.034	0.000	0.000	0.000	0.000
220	A	224	VAL	0	0.016	0.015	22.012	-0.567	-0.567	0.000	0.000	0.000	0.000
221	A	225	ILE	0	0.017	0.011	21.357	0.771	0.771	0.000	0.000	0.000	0.000
222	A	226	ILE	0	-0.001	-0.004	22.613	-0.602	-0.602	0.000	0.000	0.000	0.000
223	A	227	ARG	1	0.795	0.867	21.664	-11.723	-11.723	0.000	0.000	0.000	0.000
224	A	228	ASN	0	-0.004	-0.025	24.435	-0.279	-0.279	0.000	0.000	0.000	0.000
225	A	229	ILE	0	0.040	0.050	26.569	-0.337	-0.337	0.000	0.000	0.000	0.000
226	A	230	GLU	-1	-0.860	-0.934	28.377	9.605	9.605	0.000	0.000	0.000	0.000
227	A	231	ILE	0	-0.017	0.003	28.963	-0.332	-0.332	0.000	0.000	0.000	0.000
228	A	232	SER	0	-0.026	-0.025	31.454	0.041	0.041	0.000	0.000	0.000	0.000
229	A	233	SER	0	0.011	-0.017	34.268	-0.403	-0.403	0.000	0.000	0.000	0.000
230	A	234	THR	0	-0.004	-0.005	34.868	0.142	0.142	0.000	0.000	0.000	0.000
231	A	235	GLY	0	0.045	0.029	36.816	-0.135	-0.135	0.000	0.000	0.000	0.000
232	A	236	PRO	0	-0.024	-0.012	36.643	0.259	0.259	0.000	0.000	0.000	0.000
233	A	237	ASN	0	0.013	-0.013	33.954	-0.409	-0.409	0.000	0.000	0.000	0.000
234	A	238	ASN	0	-0.031	0.022	34.138	-0.131	-0.131	0.000	0.000	0.000	0.000
235	A	239	ASP	-1	-0.731	-0.885	29.027	10.259	10.259	0.000	0.000	0.000	0.000
236	A	240	GLY	0	0.031	0.012	28.396	-0.270	-0.270	0.000	0.000	0.000	0.000
237	A	241	ILE	0	-0.015	-0.015	24.425	-0.071	-0.071	0.000	0.000	0.000	0.000
238	A	242	ASP	-1	-0.826	-0.930	25.445	11.148	11.148	0.000	0.000	0.000	0.000
239	A	243	PRO	0	0.014	-0.015	21.810	-0.252	-0.252	0.000	0.000	0.000	0.000
240	A	244	GLU	-1	-0.763	-0.864	24.013	10.504	10.504	0.000	0.000	0.000	0.000
241	A	245	SER	0	-0.026	-0.025	24.667	-0.464	-0.464	0.000	0.000	0.000	0.000
242	A	246	CYS	0	-0.060	0.013	23.361	-0.360	-0.360	0.000	0.000	0.000	0.000
243	A	247	LYS	1	0.918	0.940	18.942	-13.643	-13.643	0.000	0.000	0.000	0.000
244	A	248	TYR	0	-0.072	-0.060	15.312	-0.835	-0.835	0.000	0.000	0.000	0.000
245	A	249	MET	0	0.002	0.013	18.065	-0.699	-0.699	0.000	0.000	0.000	0.000
246	A	250	LEU	0	-0.021	-0.006	16.256	1.101	1.101	0.000	0.000	0.000	0.000
247	A	251	ILE	0	0.018	0.011	18.491	-0.829	-0.829	0.000	0.000	0.000	0.000
248	A	252	GLU	-1	-0.745	-0.850	18.045	16.574	16.574	0.000	0.000	0.000	0.000
249	A	253	LYS	1	0.813	0.888	18.310	-16.205	-16.205	0.000	0.000	0.000	0.000
250	A	254	CYS	0	-0.046	0.008	22.490	-0.688	-0.688	0.000	0.000	0.000	0.000
251	A	255	ARG	1	0.917	0.967	24.721	-9.929	-9.929	0.000	0.000	0.000	0.000
252	A	256	PHE	0	0.003	-0.015	23.790	-0.209	-0.209	0.000	0.000	0.000	0.000
253	A	257	ASP	-1	-0.866	-0.921	28.746	9.459	9.459	0.000	0.000	0.000	0.000
254	A	258	THR	0	0.026	0.005	29.502	-0.017	-0.017	0.000	0.000	0.000	0.000
255	A	259	GLY	0	0.012	0.013	32.050	-0.011	-0.011	0.000	0.000	0.000	0.000
256	A	260	ASP	-1	-0.815	-0.883	31.018	9.626	9.626	0.000	0.000	0.000	0.000
257	A	261	ASP	-1	-0.790	-0.880	26.142	11.480	11.480	0.000	0.000	0.000	0.000
258	A	262	SER	0	-0.004	-0.007	25.200	-0.111	-0.111	0.000	0.000	0.000	0.000
259	A	263	VAL	0	-0.009	-0.002	21.125	-0.034	-0.034	0.000	0.000	0.000	0.000
260	A	264	VAL	0	-0.032	-0.017	22.836	0.504	0.504	0.000	0.000	0.000	0.000
261	A	265	ILE	0	-0.001	0.006	18.305	-0.238	-0.238	0.000	0.000	0.000	0.000
262	A	266	LYS	1	0.808	0.914	22.421	-10.900	-10.900	0.000	0.000	0.000	0.000
263	A	267	SER	0	-0.049	-0.058	23.889	0.145	0.145	0.000	0.000	0.000	0.000
264	A	268	GLY	0	0.095	0.060	26.261	-0.178	-0.178	0.000	0.000	0.000	0.000
265	A	269	ARG	1	0.756	0.859	29.105	-9.070	-9.070	0.000	0.000	0.000	0.000
266	A	270	ASP	-1	-0.771	-0.874	31.801	8.833	8.833	0.000	0.000	0.000	0.000
267	A	271	ALA	0	0.028	0.005	32.570	0.204	0.204	0.000	0.000	0.000	0.000
268	A	272	ASP	-1	-0.743	-0.825	34.630	8.536	8.536	0.000	0.000	0.000	0.000
269	A	273	GLY	0	0.036	0.008	30.247	0.085	0.085	0.000	0.000	0.000	0.000
270	A	274	ARG	1	0.828	0.910	29.754	-9.305	-9.305	0.000	0.000	0.000	0.000
271	A	275	ARG	1	0.758	0.852	31.086	-8.568	-8.568	0.000	0.000	0.000	0.000
272	A	276	ILE	0	-0.055	-0.016	29.397	-0.009	-0.009	0.000	0.000	0.000	0.000
273	A	277	GLY	0	0.010	0.007	27.950	0.098	0.098	0.000	0.000	0.000	0.000
274	A	278	VAL	0	-0.027	-0.005	24.930	0.421	0.421	0.000	0.000	0.000	0.000
275	A	279	PRO	0	0.004	0.013	20.744	-0.196	-0.196	0.000	0.000	0.000	0.000
276	A	280	SER	0	-0.003	-0.010	20.752	-0.240	-0.240	0.000	0.000	0.000	0.000
277	A	281	GLU	-1	-0.843	-0.905	16.676	16.373	16.373	0.000	0.000	0.000	0.000
278	A	282	TYR	0	-0.009	-0.010	11.923	0.131	0.131	0.000	0.000	0.000	0.000
279	A	283	ILE	0	0.005	0.014	15.247	-0.764	-0.764	0.000	0.000	0.000	0.000
280	A	284	LEU	0	-0.017	-0.005	11.791	1.348	1.348	0.000	0.000	0.000	0.000
281	A	285	VAL	0	0.000	-0.003	14.955	-1.177	-1.177	0.000	0.000	0.000	0.000
282	A	286	ARG	1	0.806	0.887	12.929	-17.759	-17.759	0.000	0.000	0.000	0.000
283	A	287	ASP	-1	-0.785	-0.889	15.615	17.491	17.491	0.000	0.000	0.000	0.000
284	A	288	ASN	0	-0.037	-0.016	18.166	-1.481	-1.481	0.000	0.000	0.000	0.000
285	A	289	LEU	0	0.002	-0.002	21.279	0.282	0.282	0.000	0.000	0.000	0.000
286	A	290	VAL	0	-0.004	-0.006	23.720	-0.508	-0.508	0.000	0.000	0.000	0.000
287	A	291	ILE	0	-0.047	-0.034	26.296	0.098	0.098	0.000	0.000	0.000	0.000
288	A	292	SER	0	-0.007	-0.033	29.545	-0.308	-0.308	0.000	0.000	0.000	0.000
289	A	293	GLN	0	-0.044	-0.027	30.651	0.119	0.119	0.000	0.000	0.000	0.000
290	A	294	ALA	0	0.000	0.001	33.213	-0.082	-0.082	0.000	0.000	0.000	0.000
291	A	295	SER	0	0.003	0.017	27.439	0.023	0.023	0.000	0.000	0.000	0.000
292	A	296	HIS	0	-0.050	-0.041	29.374	0.017	0.017	0.000	0.000	0.000	0.000
293	A	297	GLY	0	0.020	0.004	25.261	0.215	0.215	0.000	0.000	0.000	0.000
294	A	298	GLY	0	-0.005	0.001	22.644	-0.160	-0.160	0.000	0.000	0.000	0.000
295	A	299	LEU	0	-0.019	-0.012	16.718	0.174	0.174	0.000	0.000	0.000	0.000
296	A	300	VAL	0	-0.052	-0.023	20.680	0.195	0.195	0.000	0.000	0.000	0.000
297	A	301	ILE	0	0.004	0.016	17.805	0.162	0.162	0.000	0.000	0.000	0.000
298	A	302	GLY	0	0.066	0.039	21.905	-0.223	-0.223	0.000	0.000	0.000	0.000
299	A	303	SER	0	-0.077	-0.057	25.330	-0.182	-0.182	0.000	0.000	0.000	0.000
300	A	304	GLU	-1	-0.824	-0.887	28.025	10.311	10.311	0.000	0.000	0.000	0.000
301	A	305	MET	0	0.056	0.070	23.577	0.002	0.002	0.000	0.000	0.000	0.000
302	A	306	SER	0	-0.006	-0.023	25.033	0.290	0.290	0.000	0.000	0.000	0.000
303	A	307	GLY	0	0.010	0.023	26.212	-0.129	-0.129	0.000	0.000	0.000	0.000
304	A	308	GLY	0	-0.057	-0.027	22.367	0.311	0.311	0.000	0.000	0.000	0.000
305	A	309	VAL	0	-0.038	-0.005	18.010	-0.193	-0.193	0.000	0.000	0.000	0.000
306	A	310	ARG	1	0.866	0.910	15.219	-15.527	-15.527	0.000	0.000	0.000	0.000
307	A	311	ASN	0	0.004	0.002	11.794	0.765	0.765	0.000	0.000	0.000	0.000
308	A	312	VAL	0	0.024	0.019	12.663	-0.661	-0.661	0.000	0.000	0.000	0.000
309	A	313	VAL	0	-0.018	-0.008	8.903	1.690	1.690	0.000	0.000	0.000	0.000
310	A	314	ALA	0	0.028	0.019	11.670	-1.424	-1.424	0.000	0.000	0.000	0.000
311	A	315	ARG	1	0.795	0.868	9.221	-23.291	-23.291	0.000	0.000	0.000	0.000
312	A	316	ASN	0	-0.017	-0.019	13.076	-0.508	-0.508	0.000	0.000	0.000	0.000
313	A	317	ASN	0	-0.026	-0.006	15.421	-1.822	-1.822	0.000	0.000	0.000	0.000
314	A	318	VAL	0	0.000	-0.003	18.574	0.295	0.295	0.000	0.000	0.000	0.000
315	A	319	TYR	0	0.003	0.012	18.771	-0.233	-0.233	0.000	0.000	0.000	0.000
316	A	320	MET	0	-0.009	-0.009	24.049	0.020	0.020	0.000	0.000	0.000	0.000
317	A	321	ASN	0	0.001	-0.010	27.612	-0.101	-0.101	0.000	0.000	0.000	0.000
318	A	322	VAL	0	0.054	0.047	25.048	-0.239	-0.239	0.000	0.000	0.000	0.000
319	A	323	GLU	-1	-0.764	-0.858	28.543	10.060	10.060	0.000	0.000	0.000	0.000
320	A	324	ARG	1	0.735	0.816	24.341	-10.931	-10.931	0.000	0.000	0.000	0.000
321	A	325	ALA	0	0.001	0.008	20.491	-0.079	-0.079	0.000	0.000	0.000	0.000
322	A	326	LEU	0	-0.017	0.003	16.137	0.339	0.339	0.000	0.000	0.000	0.000
323	A	327	ARG	1	0.848	0.909	20.132	-11.548	-11.548	0.000	0.000	0.000	0.000
324	A	328	LEU	0	0.025	0.015	18.044	0.040	0.040	0.000	0.000	0.000	0.000
325	A	329	LYS	1	0.810	0.908	22.244	-11.503	-11.503	0.000	0.000	0.000	0.000
326	A	330	THR	0	0.028	-0.039	25.014	-0.092	-0.092	0.000	0.000	0.000	0.000
327	A	331	ASN	0	-0.015	-0.016	27.384	-0.158	-0.158	0.000	0.000	0.000	0.000
328	A	332	SER	0	0.091	0.053	30.069	0.107	0.107	0.000	0.000	0.000	0.000
329	A	333	ARG	1	0.846	0.939	31.919	-8.613	-8.613	0.000	0.000	0.000	0.000
330	A	334	ARG	1	0.731	0.860	28.528	-9.925	-9.925	0.000	0.000	0.000	0.000
331	A	335	GLY	0	0.056	0.047	28.602	-0.096	-0.096	0.000	0.000	0.000	0.000
332	A	336	GLY	0	0.021	0.013	25.416	0.193	0.193	0.000	0.000	0.000	0.000
333	A	337	TYR	0	0.011	-0.011	19.119	0.201	0.201	0.000	0.000	0.000	0.000
334	A	338	MET	0	-0.028	-0.014	19.025	-0.181	-0.181	0.000	0.000	0.000	0.000
335	A	339	GLU	-1	-0.834	-0.901	15.253	17.755	17.755	0.000	0.000	0.000	0.000
336	A	340	ASN	0	-0.015	-0.016	10.890	0.862	0.862	0.000	0.000	0.000	0.000
337	A	341	ILE	0	-0.030	0.005	11.853	0.057	0.057	0.000	0.000	0.000	0.000
338	A	342	PHE	0	0.028	0.001	6.569	1.376	1.376	0.000	0.000	0.000	0.000
339	A	343	PHE	0	0.002	-0.009	10.569	-1.180	-1.180	0.000	0.000	0.000	0.000
340	A	344	ILE	0	-0.008	-0.011	7.993	0.702	0.702	0.000	0.000	0.000	0.000
341	A	345	ASP	-1	-0.809	-0.908	10.479	27.757	27.757	0.000	0.000	0.000	0.000
342	A	346	ASN	0	-0.048	0.003	12.966	-1.755	-1.755	0.000	0.000	0.000	0.000
343	A	347	VAL	0	0.015	-0.004	16.419	0.034	0.034	0.000	0.000	0.000	0.000
344	A	348	ALA	0	-0.007	-0.008	19.752	-0.425	-0.425	0.000	0.000	0.000	0.000
345	A	349	VAL	0	0.013	0.007	22.808	-0.096	-0.096	0.000	0.000	0.000	0.000
346	A	350	ASN	0	-0.028	-0.024	26.235	-0.170	-0.170	0.000	0.000	0.000	0.000
347	A	351	VAL	0	0.012	0.022	24.683	-0.226	-0.226	0.000	0.000	0.000	0.000
348	A	352	SER	0	-0.003	-0.028	28.154	-0.118	-0.118	0.000	0.000	0.000	0.000
349	A	353	GLU	-1	-0.888	-0.893	29.281	9.352	9.352	0.000	0.000	0.000	0.000
350	A	354	GLU	-1	-0.788	-0.882	26.028	10.887	10.887	0.000	0.000	0.000	0.000
351	A	355	VAL	0	0.010	0.017	21.143	0.261	0.261	0.000	0.000	0.000	0.000
352	A	356	ILE	0	0.031	0.013	17.782	0.536	0.536	0.000	0.000	0.000	0.000
353	A	357	ARG	1	0.773	0.859	21.387	-11.677	-11.677	0.000	0.000	0.000	0.000
354	A	358	ILE	0	0.024	0.013	18.691	0.377	0.377	0.000	0.000	0.000	0.000
355	A	359	ASN	0	-0.003	0.002	23.139	-0.406	-0.406	0.000	0.000	0.000	0.000
356	A	360	LEU	0	0.030	0.022	24.020	0.055	0.055	0.000	0.000	0.000	0.000
357	A	361	ARG	1	0.871	0.907	27.903	-9.604	-9.604	0.000	0.000	0.000	0.000
358	A	362	TYR	0	0.013	0.001	29.188	-0.091	-0.091	0.000	0.000	0.000	0.000
359	A	363	ASP	-1	-0.854	-0.937	31.248	9.112	9.112	0.000	0.000	0.000	0.000
360	A	364	ASN	0	-0.074	-0.038	34.286	-0.178	-0.178	0.000	0.000	0.000	0.000
361	A	365	GLU	-1	-0.751	-0.839	35.197	8.515	8.515	0.000	0.000	0.000	0.000
362	A	366	GLU	-1	-0.826	-0.911	34.848	9.137	9.137	0.000	0.000	0.000	0.000
363	A	367	GLY	0	-0.056	-0.043	35.432	-0.266	-0.266	0.000	0.000	0.000	0.000
364	A	368	GLU	-1	-0.903	-0.942	35.098	8.514	8.514	0.000	0.000	0.000	0.000
365	A	369	TYR	0	-0.068	-0.037	31.459	0.129	0.129	0.000	0.000	0.000	0.000
366	A	370	LEU	0	0.032	0.012	28.787	0.165	0.165	0.000	0.000	0.000	0.000
367	A	371	PRO	0	-0.051	0.001	25.359	0.180	0.180	0.000	0.000	0.000	0.000
368	A	372	VAL	0	0.078	0.019	20.369	0.298	0.298	0.000	0.000	0.000	0.000
369	A	373	VAL	0	-0.031	-0.010	20.088	0.631	0.631	0.000	0.000	0.000	0.000
370	A	374	ARG	1	0.822	0.883	14.917	-18.790	-18.790	0.000	0.000	0.000	0.000
371	A	375	SER	0	-0.015	-0.026	12.417	-0.284	-0.284	0.000	0.000	0.000	0.000
372	A	376	VAL	0	-0.025	-0.009	13.007	0.435	0.435	0.000	0.000	0.000	0.000
373	A	377	PHE	0	-0.008	0.001	9.076	0.571	0.571	0.000	0.000	0.000	0.000
374	A	378	VAL	0	-0.002	0.000	11.127	-0.079	-0.079	0.000	0.000	0.000	0.000
375	A	379	LYS	1	0.910	0.946	6.277	-37.886	-37.886	0.000	0.000	0.000	0.000
376	A	380	ASN	0	-0.007	-0.014	10.633	-2.292	-2.292	0.000	0.000	0.000	0.000
377	A	381	LEU	0	0.031	0.047	12.536	-1.246	-1.246	0.000	0.000	0.000	0.000
378	A	382	LYS	1	0.831	0.898	14.800	-20.363	-20.363	0.000	0.000	0.000	0.000
379	A	383	ALA	0	0.009	-0.004	19.110	-0.264	-0.264	0.000	0.000	0.000	0.000
380	A	384	THR	0	-0.031	-0.018	22.328	-0.208	-0.208	0.000	0.000	0.000	0.000
381	A	385	GLY	0	0.025	0.028	26.111	-0.174	-0.174	0.000	0.000	0.000	0.000
382	A	386	GLY	0	0.065	0.039	27.391	0.463	0.463	0.000	0.000	0.000	0.000
383	A	387	LYS	1	0.723	0.830	29.417	-9.681	-9.681	0.000	0.000	0.000	0.000
384	A	388	TYR	0	-0.004	-0.018	27.054	-0.248	-0.248	0.000	0.000	0.000	0.000
385	A	389	ALA	0	0.025	0.022	23.477	0.122	0.122	0.000	0.000	0.000	0.000
386	A	390	VAL	0	0.004	-0.001	20.619	0.558	0.558	0.000	0.000	0.000	0.000
387	A	391	ARG	1	0.766	0.869	23.280	-11.083	-11.083	0.000	0.000	0.000	0.000
388	A	392	ILE	0	0.028	0.011	20.212	0.283	0.283	0.000	0.000	0.000	0.000
389	A	393	GLU	-1	-0.772	-0.857	24.452	10.584	10.584	0.000	0.000	0.000	0.000
390	A	394	GLY	0	0.043	0.019	26.651	0.141	0.141	0.000	0.000	0.000	0.000
391	A	395	LEU	0	-0.054	-0.031	27.248	-0.490	-0.490	0.000	0.000	0.000	0.000
392	A	396	GLU	-1	-0.860	-0.933	29.292	9.712	9.712	0.000	0.000	0.000	0.000
393	A	397	ASN	0	-0.071	-0.048	30.924	0.354	0.354	0.000	0.000	0.000	0.000
394	A	398	ASP	-1	-0.845	-0.926	25.599	12.449	12.449	0.000	0.000	0.000	0.000
395	A	399	TYR	0	0.005	0.015	24.356	-0.056	-0.056	0.000	0.000	0.000	0.000
396	A	400	VAL	0	-0.003	0.009	20.267	0.351	0.351	0.000	0.000	0.000	0.000
397	A	401	LYS	1	0.840	0.885	19.142	-13.644	-13.644	0.000	0.000	0.000	0.000
398	A	402	ASP	-1	-0.833	-0.895	13.207	23.955	23.955	0.000	0.000	0.000	0.000
399	A	403	ILE	0	0.003	0.022	14.652	0.844	0.844	0.000	0.000	0.000	0.000
400	A	404	LEU	0	0.027	0.010	10.236	-0.484	-0.484	0.000	0.000	0.000	0.000
401	A	405	ILE	0	-0.002	0.001	12.809	0.882	0.882	0.000	0.000	0.000	0.000
402	A	406	SER	0	0.017	-0.001	10.462	0.640	0.640	0.000	0.000	0.000	0.000
403	A	407	ASP	-1	-0.838	-0.896	10.321	29.349	29.349	0.000	0.000	0.000	0.000
404	A	408	THR	0	-0.040	-0.029	13.354	-0.246	-0.246	0.000	0.000	0.000	0.000
405	A	409	ILE	0	-0.014	-0.005	16.080	-0.643	-0.643	0.000	0.000	0.000	0.000
406	A	410	ILE	0	-0.012	-0.006	19.753	-0.045	-0.045	0.000	0.000	0.000	0.000
407	A	411	GLU	-1	-0.801	-0.895	22.695	12.101	12.101	0.000	0.000	0.000	0.000
408	A	412	GLY	0	0.032	0.011	26.238	-0.134	-0.134	0.000	0.000	0.000	0.000
409	A	413	ALA	0	-0.018	0.014	26.998	-0.290	-0.290	0.000	0.000	0.000	0.000
410	A	414	LYS	1	0.892	0.939	29.070	-9.486	-9.486	0.000	0.000	0.000	0.000
411	A	415	ILE	0	-0.012	0.003	29.144	-0.360	-0.360	0.000	0.000	0.000	0.000
412	A	416	SER	0	0.034	0.023	25.886	0.148	0.148	0.000	0.000	0.000	0.000
413	A	417	VAL	0	0.041	0.008	23.595	0.523	0.523	0.000	0.000	0.000	0.000
414	A	418	LEU	0	-0.018	-0.001	26.110	-0.599	-0.599	0.000	0.000	0.000	0.000
415	A	419	LEU	0	-0.010	0.000	23.372	0.433	0.433	0.000	0.000	0.000	0.000
416	A	420	GLU	-1	-0.778	-0.893	26.600	9.674	9.674	0.000	0.000	0.000	0.000
417	A	421	PHE	0	0.021	0.017	27.206	0.188	0.188	0.000	0.000	0.000	0.000
418	A	422	GLY	0	0.069	0.031	23.979	0.218	0.218	0.000	0.000	0.000	0.000
419	A	423	GLN	0	-0.057	-0.025	19.068	0.407	0.407	0.000	0.000	0.000	0.000
420	A	424	LEU	0	-0.018	-0.003	17.889	0.573	0.573	0.000	0.000	0.000	0.000
421	A	425	GLY	0	0.030	0.017	16.745	-0.636	-0.636	0.000	0.000	0.000	0.000
422	A	426	MET	0	-0.040	-0.035	16.079	0.218	0.218	0.000	0.000	0.000	0.000
423	A	427	GLU	-1	-0.854	-0.922	12.676	23.420	23.420	0.000	0.000	0.000	0.000
424	A	428	ASN	0	-0.046	-0.040	13.956	-0.665	-0.665	0.000	0.000	0.000	0.000
425	A	429	VAL	0	0.002	0.019	16.018	0.417	0.417	0.000	0.000	0.000	0.000
426	A	430	ILE	0	-0.024	-0.025	18.096	-0.800	-0.800	0.000	0.000	0.000	0.000
427	A	431	MET	0	0.006	0.003	21.484	0.260	0.260	0.000	0.000	0.000	0.000
428	A	432	ASN	0	-0.040	-0.027	24.130	-0.464	-0.464	0.000	0.000	0.000	0.000
429	A	433	GLY	0	0.007	-0.005	26.511	-0.424	-0.424	0.000	0.000	0.000	0.000
430	A	434	SER	0	-0.062	-0.024	26.364	-0.187	-0.187	0.000	0.000	0.000	0.000
431	A	435	ARG	1	0.879	0.934	18.097	-15.950	-15.950	0.000	0.000	0.000	0.000
432	A	436	PHE	0	-0.002	-0.004	20.926	-0.588	-0.588	0.000	0.000	0.000	0.000
433	A	437	GLU	-1	-0.909	-0.945	17.543	18.625	18.625	0.000	0.000	0.000	0.000
434	A	438	LYS	1	0.881	0.918	15.258	-19.021	-19.021	0.000	0.000	0.000	0.000
435	A	439	LEU	0	-0.027	-0.004	18.879	-1.087	-1.087	0.000	0.000	0.000	0.000
436	A	440	TYR	0	-0.046	-0.049	18.442	1.202	1.202	0.000	0.000	0.000	0.000
437	A	441	ILE	0	-0.020	-0.010	21.137	-0.829	-0.829	0.000	0.000	0.000	0.000
438	A	442	GLU	-1	-0.801	-0.873	22.800	14.626	14.626	0.000	0.000	0.000	0.000
439	A	443	GLY	0	-0.015	0.002	24.860	-0.505	-0.505	0.000	0.000	0.000	0.000
440	A	444	LYS	1	0.803	0.879	27.989	-9.917	-9.917	0.000	0.000	0.000	0.000
441	A	445	ALA	0	-0.018	-0.005	27.273	0.017	0.017	0.000	0.000	0.000	0.000
442	A	446	LEU	0	-0.014	-0.003	29.279	0.030	0.030	0.000	0.000	0.000	0.000
443	A	447	LEU	0	-0.003	0.007	25.987	-0.183	-0.183	0.000	0.000	0.000	0.000
444	A	448	LYS	1	0.940	0.964	29.567	-9.457	-9.457	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:5:GLU)