FMO DATABASE

FMODB ID: 769RK

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	OptH
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	-8627831.862576
FMO2-HF: Nuclear repulsion	8452693.9612
FMO2-HF: Total energy	-175137.901376
FMO2-MP2: Total energy	-175650.559515

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.
-29.733	-25.352	1.116	-1.944	-3.551	0.006

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 : -0.914 / q_NPA : -0.959

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	3.805	-6.896	-4.799	-0.016	-0.987	-1.093	0.003
4	A	8	LYS	1	0.931	0.971	2.469	-45.878	-44.801	1.110	-0.573	-1.614	0.002
5	A	9	LYS	1	0.962	0.972	3.308	-42.718	-41.645	0.023	-0.378	-0.718	0.001
6	A	10	ILE	0	-0.006	0.016	5.057	-3.519	-3.385	-0.001	-0.006	-0.126	0.000
7	A	11	GLU	-1	-0.760	-0.869	7.641	22.238	22.238	0.000	0.000	0.000	0.000
8	A	12	GLU	-1	-0.899	-0.971	6.339	30.457	30.457	0.000	0.000	0.000	0.000
9	A	13	GLU	-1	-0.888	-0.941	9.115	17.541	17.541	0.000	0.000	0.000	0.000
10	A	14	ILE	0	-0.035	-0.028	11.105	-1.667	-1.667	0.000	0.000	0.000	0.000
11	A	15	LEU	0	-0.019	-0.015	11.532	-1.319	-1.319	0.000	0.000	0.000	0.000
12	A	16	ASN	0	-0.008	0.015	11.872	-1.423	-1.423	0.000	0.000	0.000	0.000
13	A	17	HIS	1	0.792	0.899	15.123	-17.129	-17.129	0.000	0.000	0.000	0.000
14	A	18	VAL	0	-0.005	0.019	17.280	-0.707	-0.707	0.000	0.000	0.000	0.000
15	A	19	ARG	1	0.860	0.913	18.849	-13.251	-13.251	0.000	0.000	0.000	0.000
16	A	20	GLU	-1	-0.809	-0.898	22.069	12.088	12.088	0.000	0.000	0.000	0.000
17	A	21	PRO	0	-0.036	0.002	25.459	-0.046	-0.046	0.000	0.000	0.000	0.000
18	A	22	GLN	0	-0.009	-0.006	28.470	0.091	0.091	0.000	0.000	0.000	0.000
19	A	23	ILE	0	0.001	0.000	31.077	-0.119	-0.119	0.000	0.000	0.000	0.000
20	A	24	PRO	0	-0.060	-0.025	34.383	-0.028	-0.028	0.000	0.000	0.000	0.000
21	A	25	ASP	-1	-0.914	-0.952	37.683	7.661	7.661	0.000	0.000	0.000	0.000
22	A	26	ARG	1	0.879	0.934	39.201	-7.238	-7.238	0.000	0.000	0.000	0.000
23	A	27	GLU	-1	-0.962	-0.976	41.039	7.319	7.319	0.000	0.000	0.000	0.000
24	A	28	VAL	0	0.052	0.038	43.220	-0.166	-0.166	0.000	0.000	0.000	0.000
25	A	29	ASN	0	0.037	0.020	44.739	0.134	0.134	0.000	0.000	0.000	0.000
26	A	30	LEU	0	0.050	0.019	45.895	-0.130	-0.130	0.000	0.000	0.000	0.000
27	A	31	LEU	0	-0.027	-0.024	47.929	-0.119	-0.119	0.000	0.000	0.000	0.000
28	A	32	ASP	-1	-0.910	-0.938	50.480	5.921	5.921	0.000	0.000	0.000	0.000
29	A	33	PHE	0	-0.072	-0.050	49.056	-0.101	-0.101	0.000	0.000	0.000	0.000
30	A	34	GLY	0	-0.038	-0.017	52.434	-0.006	-0.006	0.000	0.000	0.000	0.000
31	A	35	ALA	0	0.010	0.022	50.339	-0.044	-0.044	0.000	0.000	0.000	0.000
32	A	36	ARG	1	0.929	0.955	52.300	-5.478	-5.478	0.000	0.000	0.000	0.000
33	A	37	GLY	0	0.049	0.043	50.247	0.041	0.041	0.000	0.000	0.000	0.000
34	A	38	ASP	-1	-0.826	-0.947	50.903	5.671	5.671	0.000	0.000	0.000	0.000
35	A	39	GLY	0	0.012	0.007	51.042	-0.051	-0.051	0.000	0.000	0.000	0.000
36	A	40	ARG	1	0.840	0.920	51.975	-5.455	-5.455	0.000	0.000	0.000	0.000
37	A	41	THR	0	-0.028	-0.020	54.177	-0.075	-0.075	0.000	0.000	0.000	0.000
38	A	42	ASP	-1	-0.788	-0.855	51.980	6.081	6.081	0.000	0.000	0.000	0.000
39	A	43	CYS	0	-0.021	-0.006	49.146	-0.071	-0.071	0.000	0.000	0.000	0.000
40	A	44	SER	0	-0.005	-0.023	48.717	0.137	0.137	0.000	0.000	0.000	0.000
41	A	45	GLU	-1	-0.923	-0.970	48.922	5.971	5.971	0.000	0.000	0.000	0.000
42	A	46	SER	0	-0.051	-0.019	49.703	0.013	0.013	0.000	0.000	0.000	0.000
43	A	47	PHE	0	0.049	0.016	43.292	0.069	0.069	0.000	0.000	0.000	0.000
44	A	48	LYS	1	0.956	0.992	45.992	-6.198	-6.198	0.000	0.000	0.000	0.000
45	A	49	ARG	1	0.921	0.951	47.602	-5.712	-5.712	0.000	0.000	0.000	0.000
46	A	50	ALA	0	0.030	0.028	46.243	0.008	0.008	0.000	0.000	0.000	0.000
47	A	51	ILE	0	-0.003	-0.005	41.839	0.081	0.081	0.000	0.000	0.000	0.000
48	A	52	GLU	-1	-0.926	-0.962	44.171	6.528	6.528	0.000	0.000	0.000	0.000
49	A	53	GLU	-1	-0.910	-0.969	46.645	6.137	6.137	0.000	0.000	0.000	0.000
50	A	54	LEU	0	-0.009	0.001	41.688	-0.003	-0.003	0.000	0.000	0.000	0.000
51	A	55	SER	0	0.011	-0.003	42.229	0.121	0.121	0.000	0.000	0.000	0.000
52	A	56	LYS	1	0.883	0.943	43.284	-5.985	-5.985	0.000	0.000	0.000	0.000
53	A	57	GLN	0	-0.072	-0.028	44.899	-0.071	-0.071	0.000	0.000	0.000	0.000
54	A	58	GLY	0	-0.027	-0.007	41.742	0.033	0.033	0.000	0.000	0.000	0.000
55	A	59	GLY	0	-0.001	-0.005	39.163	0.232	0.232	0.000	0.000	0.000	0.000
56	A	60	GLY	0	-0.027	-0.012	38.797	-0.179	-0.179	0.000	0.000	0.000	0.000
57	A	61	ARG	1	0.925	0.965	36.684	-7.809	-7.809	0.000	0.000	0.000	0.000
58	A	62	LEU	0	-0.008	-0.007	39.572	-0.216	-0.216	0.000	0.000	0.000	0.000
59	A	63	ILE	0	-0.021	-0.013	40.611	0.169	0.169	0.000	0.000	0.000	0.000
60	A	64	VAL	0	0.011	-0.004	41.910	-0.201	-0.201	0.000	0.000	0.000	0.000
61	A	65	PRO	0	-0.009	-0.002	42.932	0.159	0.159	0.000	0.000	0.000	0.000
62	A	66	GLU	-1	-0.847	-0.934	45.226	6.594	6.594	0.000	0.000	0.000	0.000
63	A	67	GLY	0	-0.002	-0.003	46.279	-0.147	-0.147	0.000	0.000	0.000	0.000
64	A	68	VAL	0	-0.040	-0.022	46.243	0.168	0.168	0.000	0.000	0.000	0.000
65	A	69	PHE	0	0.005	-0.018	46.101	-0.190	-0.190	0.000	0.000	0.000	0.000
66	A	70	LEU	0	-0.018	0.005	46.795	0.132	0.132	0.000	0.000	0.000	0.000
67	A	71	THR	0	0.000	-0.006	44.913	-0.127	-0.127	0.000	0.000	0.000	0.000
68	A	72	GLY	0	0.029	0.022	47.172	0.039	0.039	0.000	0.000	0.000	0.000
69	A	73	PRO	0	-0.001	0.009	43.404	0.096	0.096	0.000	0.000	0.000	0.000
70	A	74	ILE	0	-0.021	-0.006	40.846	-0.113	-0.113	0.000	0.000	0.000	0.000
71	A	75	HIS	0	-0.062	-0.052	40.609	0.147	0.147	0.000	0.000	0.000	0.000
72	A	76	LEU	0	-0.005	-0.005	35.702	-0.118	-0.118	0.000	0.000	0.000	0.000
73	A	77	LYS	1	0.966	0.972	38.870	-7.135	-7.135	0.000	0.000	0.000	0.000
74	A	78	SER	0	0.050	0.010	35.709	0.141	0.141	0.000	0.000	0.000	0.000
75	A	79	ASN	0	-0.012	0.009	34.959	-0.015	-0.015	0.000	0.000	0.000	0.000
76	A	80	ILE	0	-0.012	0.011	36.054	-0.187	-0.187	0.000	0.000	0.000	0.000
77	A	81	GLU	-1	-0.799	-0.873	34.230	8.890	8.890	0.000	0.000	0.000	0.000
78	A	82	LEU	0	-0.021	-0.010	36.055	-0.284	-0.284	0.000	0.000	0.000	0.000
79	A	83	HIS	0	-0.038	-0.027	35.793	0.047	0.047	0.000	0.000	0.000	0.000
80	A	84	VAL	0	-0.017	-0.022	37.377	-0.277	-0.277	0.000	0.000	0.000	0.000
81	A	85	LYS	1	0.927	0.966	38.295	-7.205	-7.205	0.000	0.000	0.000	0.000
82	A	86	GLY	0	0.008	0.022	40.753	0.005	0.005	0.000	0.000	0.000	0.000
83	A	87	THR	0	-0.042	-0.027	41.453	0.208	0.208	0.000	0.000	0.000	0.000
84	A	88	ILE	0	0.007	0.016	40.469	-0.198	-0.198	0.000	0.000	0.000	0.000
85	A	89	LYS	1	0.879	0.938	42.528	-6.464	-6.464	0.000	0.000	0.000	0.000
86	A	90	PHE	0	0.026	0.002	40.475	-0.128	-0.128	0.000	0.000	0.000	0.000
87	A	91	ILE	0	-0.002	-0.003	45.383	-0.057	-0.057	0.000	0.000	0.000	0.000
88	A	92	PRO	0	-0.019	0.010	47.235	0.040	0.040	0.000	0.000	0.000	0.000
89	A	93	ASP	-1	-0.883	-0.954	48.370	5.798	5.798	0.000	0.000	0.000	0.000
90	A	94	PRO	0	0.011	-0.019	48.331	0.064	0.064	0.000	0.000	0.000	0.000
91	A	95	GLU	-1	-0.960	-0.972	49.232	5.709	5.709	0.000	0.000	0.000	0.000
92	A	96	ARG	1	0.887	0.922	49.483	-5.935	-5.935	0.000	0.000	0.000	0.000
93	A	97	TYR	0	-0.100	-0.050	43.957	0.125	0.125	0.000	0.000	0.000	0.000
94	A	98	LEU	0	-0.028	0.005	46.479	0.107	0.107	0.000	0.000	0.000	0.000
95	A	99	PRO	0	0.008	-0.010	48.564	-0.064	-0.064	0.000	0.000	0.000	0.000
96	A	100	VAL	0	-0.030	-0.006	45.614	0.097	0.097	0.000	0.000	0.000	0.000
97	A	101	VAL	0	0.013	0.013	40.839	-0.051	-0.051	0.000	0.000	0.000	0.000
98	A	102	LEU	0	-0.006	0.006	37.148	0.002	0.002	0.000	0.000	0.000	0.000
99	A	103	THR	0	0.016	-0.006	37.069	0.161	0.161	0.000	0.000	0.000	0.000
100	A	104	ARG	1	0.838	0.904	30.021	-9.481	-9.481	0.000	0.000	0.000	0.000
101	A	105	PHE	0	0.001	0.004	36.192	-0.055	-0.055	0.000	0.000	0.000	0.000
102	A	106	GLU	-1	-0.934	-0.965	33.456	8.367	8.367	0.000	0.000	0.000	0.000
103	A	107	GLY	0	0.026	0.023	31.849	0.027	0.027	0.000	0.000	0.000	0.000
104	A	108	ILE	0	-0.060	-0.027	32.586	0.088	0.088	0.000	0.000	0.000	0.000
105	A	109	GLU	-1	-0.798	-0.886	34.666	8.514	8.514	0.000	0.000	0.000	0.000
106	A	110	LEU	0	-0.036	-0.011	37.213	-0.191	-0.191	0.000	0.000	0.000	0.000
107	A	111	TYR	0	0.041	0.033	40.574	0.097	0.097	0.000	0.000	0.000	0.000
108	A	112	ASN	0	-0.018	-0.038	41.534	-0.321	-0.321	0.000	0.000	0.000	0.000
109	A	113	TYR	0	0.006	-0.005	43.804	-0.054	-0.054	0.000	0.000	0.000	0.000
110	A	114	SER	0	0.012	0.017	42.039	0.175	0.175	0.000	0.000	0.000	0.000
111	A	115	PRO	0	-0.026	-0.007	37.545	-0.074	-0.074	0.000	0.000	0.000	0.000
112	A	116	LEU	0	-0.031	0.010	39.391	-0.167	-0.167	0.000	0.000	0.000	0.000
113	A	117	VAL	0	0.010	0.016	36.673	-0.145	-0.145	0.000	0.000	0.000	0.000
114	A	118	TYR	0	-0.033	-0.023	36.709	0.192	0.192	0.000	0.000	0.000	0.000
115	A	119	ALA	0	0.063	0.025	34.389	-0.149	-0.149	0.000	0.000	0.000	0.000
116	A	120	LEU	0	0.000	0.014	34.952	0.236	0.236	0.000	0.000	0.000	0.000
117	A	121	ASP	-1	-0.787	-0.861	34.188	8.197	8.197	0.000	0.000	0.000	0.000
118	A	122	CYS	0	-0.079	-0.047	34.042	-0.212	-0.212	0.000	0.000	0.000	0.000
119	A	123	GLU	-1	-0.929	-0.984	30.742	9.490	9.490	0.000	0.000	0.000	0.000
120	A	124	ASN	0	-0.022	-0.018	30.217	0.075	0.075	0.000	0.000	0.000	0.000
121	A	125	VAL	0	0.002	0.019	30.873	-0.313	-0.313	0.000	0.000	0.000	0.000
122	A	126	ALA	0	0.022	0.003	30.718	0.365	0.365	0.000	0.000	0.000	0.000
123	A	127	ILE	0	-0.035	-0.007	31.677	-0.353	-0.353	0.000	0.000	0.000	0.000
124	A	128	THR	0	0.018	-0.017	31.586	0.219	0.219	0.000	0.000	0.000	0.000
125	A	129	GLY	0	0.019	0.026	33.586	-0.271	-0.271	0.000	0.000	0.000	0.000
126	A	130	SER	0	-0.023	-0.021	34.170	0.182	0.182	0.000	0.000	0.000	0.000
127	A	131	GLY	0	0.036	0.032	35.965	-0.096	-0.096	0.000	0.000	0.000	0.000
128	A	132	VAL	0	-0.062	-0.038	36.978	0.233	0.233	0.000	0.000	0.000	0.000
129	A	133	LEU	0	-0.007	-0.005	35.422	-0.188	-0.188	0.000	0.000	0.000	0.000
130	A	134	ASP	-1	-0.812	-0.921	38.670	7.224	7.224	0.000	0.000	0.000	0.000
131	A	135	GLY	0	0.039	0.002	40.738	-0.138	-0.138	0.000	0.000	0.000	0.000
132	A	136	SER	0	-0.068	-0.033	41.845	-0.152	-0.152	0.000	0.000	0.000	0.000
133	A	137	ALA	0	-0.036	-0.005	41.991	-0.170	-0.170	0.000	0.000	0.000	0.000
134	A	138	ASP	-1	-0.739	-0.864	43.801	6.546	6.546	0.000	0.000	0.000	0.000
135	A	139	ASN	0	-0.010	-0.029	45.608	0.099	0.099	0.000	0.000	0.000	0.000
136	A	140	GLU	-1	-0.959	-0.975	47.610	5.803	5.803	0.000	0.000	0.000	0.000
137	A	141	HIS	1	0.811	0.902	47.304	-6.341	-6.341	0.000	0.000	0.000	0.000
138	A	142	TRP	0	0.068	0.035	43.416	0.170	0.170	0.000	0.000	0.000	0.000
139	A	143	TRP	0	-0.029	-0.032	40.064	-0.034	-0.034	0.000	0.000	0.000	0.000
140	A	144	PRO	0	0.010	0.016	44.163	0.062	0.062	0.000	0.000	0.000	0.000
141	A	145	TRP	0	0.005	0.002	44.893	-0.025	-0.025	0.000	0.000	0.000	0.000
142	A	146	LYS	1	0.915	0.981	38.785	-7.773	-7.773	0.000	0.000	0.000	0.000
143	A	147	GLY	0	0.020	-0.003	43.452	0.039	0.039	0.000	0.000	0.000	0.000
144	A	148	LYS	1	0.925	0.975	38.556	-7.871	-7.871	0.000	0.000	0.000	0.000
145	A	149	LYS	1	0.926	0.950	45.375	-6.065	-6.065	0.000	0.000	0.000	0.000
146	A	150	ASP	-1	-0.917	-0.951	44.219	6.817	6.817	0.000	0.000	0.000	0.000
147	A	151	PHE	0	-0.032	-0.017	40.020	0.046	0.046	0.000	0.000	0.000	0.000
148	A	152	GLY	0	0.035	0.011	45.388	-0.008	-0.008	0.000	0.000	0.000	0.000
149	A	153	TRP	0	-0.082	-0.029	47.889	-0.100	-0.100	0.000	0.000	0.000	0.000
150	A	154	LYS	1	0.918	0.957	49.688	-5.919	-5.919	0.000	0.000	0.000	0.000
151	A	155	GLU	-1	-0.843	-0.934	53.337	5.835	5.835	0.000	0.000	0.000	0.000
152	A	156	GLY	0	-0.011	-0.001	54.784	-0.097	-0.097	0.000	0.000	0.000	0.000
153	A	157	LEU	0	-0.019	-0.009	53.145	-0.059	-0.059	0.000	0.000	0.000	0.000
154	A	158	PRO	0	0.008	0.018	51.189	0.078	0.078	0.000	0.000	0.000	0.000
155	A	159	ASN	0	-0.024	-0.009	46.695	0.099	0.099	0.000	0.000	0.000	0.000
156	A	160	GLN	0	0.097	0.040	39.727	-0.050	-0.050	0.000	0.000	0.000	0.000
157	A	161	GLN	0	-0.057	-0.027	44.327	0.129	0.129	0.000	0.000	0.000	0.000
158	A	162	GLU	-1	-0.905	-0.952	45.146	6.218	6.218	0.000	0.000	0.000	0.000
159	A	163	ASP	-1	-0.751	-0.862	45.400	6.495	6.495	0.000	0.000	0.000	0.000
160	A	164	VAL	0	-0.003	0.005	40.016	0.114	0.114	0.000	0.000	0.000	0.000
161	A	165	LYS	1	0.924	0.966	42.088	-6.312	-6.312	0.000	0.000	0.000	0.000
162	A	166	LYS	1	0.989	0.989	44.119	-6.245	-6.245	0.000	0.000	0.000	0.000
163	A	167	LEU	0	0.033	0.012	39.207	-0.017	-0.017	0.000	0.000	0.000	0.000
164	A	168	LYS	1	0.906	0.956	37.223	-7.829	-7.829	0.000	0.000	0.000	0.000
165	A	169	GLU	-1	-0.906	-0.956	40.837	6.655	6.655	0.000	0.000	0.000	0.000
166	A	170	MET	0	-0.075	-0.016	43.221	-0.017	-0.017	0.000	0.000	0.000	0.000
167	A	171	ALA	0	0.003	0.003	38.134	0.014	0.014	0.000	0.000	0.000	0.000
168	A	172	GLU	-1	-1.036	-1.012	39.415	7.574	7.574	0.000	0.000	0.000	0.000
169	A	173	ARG	1	0.926	0.951	40.764	-6.640	-6.640	0.000	0.000	0.000	0.000
170	A	174	GLY	0	0.002	0.015	41.267	-0.099	-0.099	0.000	0.000	0.000	0.000
171	A	175	THR	0	-0.023	-0.007	42.322	-0.007	-0.007	0.000	0.000	0.000	0.000
172	A	176	PRO	0	0.053	0.026	42.744	0.205	0.205	0.000	0.000	0.000	0.000
173	A	177	VAL	0	0.027	0.008	38.620	-0.077	-0.077	0.000	0.000	0.000	0.000
174	A	178	GLU	-1	-0.897	-0.969	41.922	6.966	6.966	0.000	0.000	0.000	0.000
175	A	179	GLU	-1	-0.947	-0.967	45.054	6.231	6.231	0.000	0.000	0.000	0.000
176	A	180	ARG	1	0.717	0.853	38.202	-7.732	-7.732	0.000	0.000	0.000	0.000
177	A	181	VAL	0	-0.008	0.002	44.605	0.122	0.122	0.000	0.000	0.000	0.000
178	A	182	PHE	0	-0.031	-0.026	44.156	-0.102	-0.102	0.000	0.000	0.000	0.000
179	A	183	GLY	0	0.035	0.016	46.355	-0.125	-0.125	0.000	0.000	0.000	0.000
180	A	184	LYS	1	0.982	0.986	47.913	-5.644	-5.644	0.000	0.000	0.000	0.000
181	A	185	GLY	0	-0.055	-0.030	51.523	-0.029	-0.029	0.000	0.000	0.000	0.000
182	A	186	HIS	1	0.812	0.906	47.681	-6.274	-6.274	0.000	0.000	0.000	0.000
183	A	187	TYR	0	0.017	-0.006	47.008	-0.039	-0.039	0.000	0.000	0.000	0.000
184	A	188	LEU	0	-0.014	-0.001	41.697	0.103	0.103	0.000	0.000	0.000	0.000
185	A	189	ARG	1	0.801	0.893	39.194	-7.748	-7.748	0.000	0.000	0.000	0.000
186	A	190	PRO	0	0.016	0.033	39.793	0.132	0.132	0.000	0.000	0.000	0.000
187	A	191	SER	0	0.015	-0.020	34.009	-0.003	-0.003	0.000	0.000	0.000	0.000
188	A	192	PHE	0	-0.016	-0.011	35.479	-0.237	-0.237	0.000	0.000	0.000	0.000
189	A	193	VAL	0	-0.021	-0.007	32.620	-0.181	-0.181	0.000	0.000	0.000	0.000
190	A	194	GLN	0	0.018	0.017	32.762	0.034	0.034	0.000	0.000	0.000	0.000
191	A	195	PHE	0	0.007	0.006	30.026	-0.182	-0.182	0.000	0.000	0.000	0.000
192	A	196	TYR	0	0.010	-0.039	31.013	0.324	0.324	0.000	0.000	0.000	0.000
193	A	197	ARG	1	0.817	0.878	30.419	-8.709	-8.709	0.000	0.000	0.000	0.000
194	A	198	CYS	0	-0.052	0.012	29.973	-0.272	-0.272	0.000	0.000	0.000	0.000
195	A	199	ARG	1	0.962	0.977	24.907	-10.573	-10.573	0.000	0.000	0.000	0.000
196	A	200	ASN	0	-0.033	-0.014	25.877	0.069	0.069	0.000	0.000	0.000	0.000
197	A	201	VAL	0	0.014	0.015	26.140	-0.390	-0.390	0.000	0.000	0.000	0.000
198	A	202	LEU	0	-0.007	0.003	25.826	0.481	0.481	0.000	0.000	0.000	0.000
199	A	203	VAL	0	-0.025	-0.013	27.241	-0.442	-0.442	0.000	0.000	0.000	0.000
200	A	204	GLU	-1	-0.857	-0.949	27.572	10.757	10.757	0.000	0.000	0.000	0.000
201	A	205	GLY	0	-0.024	0.000	29.255	-0.344	-0.344	0.000	0.000	0.000	0.000
202	A	206	VAL	0	-0.020	-0.003	31.344	-0.130	-0.130	0.000	0.000	0.000	0.000
203	A	207	LYS	1	0.950	0.978	32.477	-8.004	-8.004	0.000	0.000	0.000	0.000
204	A	208	ILE	0	-0.003	0.002	32.326	-0.250	-0.250	0.000	0.000	0.000	0.000
205	A	209	ILE	0	-0.004	-0.008	35.487	0.115	0.115	0.000	0.000	0.000	0.000
206	A	210	ASN	0	-0.044	-0.026	38.236	-0.013	-0.013	0.000	0.000	0.000	0.000
207	A	211	SER	0	0.072	0.025	36.033	-0.194	-0.194	0.000	0.000	0.000	0.000
208	A	212	PRO	0	0.038	0.029	38.717	-0.060	-0.060	0.000	0.000	0.000	0.000
209	A	213	MET	0	-0.037	-0.030	35.799	-0.162	-0.162	0.000	0.000	0.000	0.000
210	A	214	TRP	0	0.036	0.045	30.654	0.052	0.052	0.000	0.000	0.000	0.000
211	A	215	CYS	0	-0.058	-0.018	31.736	-0.316	-0.316	0.000	0.000	0.000	0.000
212	A	216	ILE	0	0.029	0.016	28.440	-0.179	-0.179	0.000	0.000	0.000	0.000
213	A	217	HIS	0	0.013	0.003	29.204	0.054	0.054	0.000	0.000	0.000	0.000
214	A	218	PRO	0	-0.013	-0.004	25.811	-0.274	-0.274	0.000	0.000	0.000	0.000
215	A	219	VAL	0	0.017	-0.006	27.783	0.265	0.265	0.000	0.000	0.000	0.000
216	A	220	LEU	0	-0.021	-0.016	27.334	-0.249	-0.249	0.000	0.000	0.000	0.000
217	A	221	SER	0	0.009	0.003	26.468	-0.291	-0.291	0.000	0.000	0.000	0.000
218	A	222	GLU	-1	-0.960	-0.987	21.850	12.875	12.875	0.000	0.000	0.000	0.000
219	A	223	ASN	0	-0.036	-0.015	21.444	-0.002	-0.002	0.000	0.000	0.000	0.000
220	A	224	VAL	0	0.023	0.017	21.973	-0.534	-0.534	0.000	0.000	0.000	0.000
221	A	225	ILE	0	0.019	0.012	21.158	0.705	0.705	0.000	0.000	0.000	0.000
222	A	226	ILE	0	-0.007	-0.009	22.824	-0.604	-0.604	0.000	0.000	0.000	0.000
223	A	227	ARG	1	0.868	0.898	22.878	-11.304	-11.304	0.000	0.000	0.000	0.000
224	A	228	ASN	0	-0.041	-0.026	24.752	-0.315	-0.315	0.000	0.000	0.000	0.000
225	A	229	ILE	0	0.044	0.048	26.998	-0.338	-0.338	0.000	0.000	0.000	0.000
226	A	230	GLU	-1	-0.939	-0.985	28.494	9.331	9.331	0.000	0.000	0.000	0.000
227	A	231	ILE	0	-0.025	-0.009	29.421	-0.276	-0.276	0.000	0.000	0.000	0.000
228	A	232	SER	0	-0.020	-0.012	31.930	0.025	0.025	0.000	0.000	0.000	0.000
229	A	233	SER	0	0.010	-0.022	34.747	-0.373	-0.373	0.000	0.000	0.000	0.000
230	A	234	THR	0	-0.008	-0.002	35.099	0.142	0.142	0.000	0.000	0.000	0.000
231	A	235	GLY	0	0.035	0.018	36.967	-0.120	-0.120	0.000	0.000	0.000	0.000
232	A	236	PRO	0	-0.052	-0.029	37.044	0.240	0.240	0.000	0.000	0.000	0.000
233	A	237	ASN	0	0.050	0.001	34.491	-0.363	-0.363	0.000	0.000	0.000	0.000
234	A	238	ASN	0	-0.024	0.029	34.619	-0.100	-0.100	0.000	0.000	0.000	0.000
235	A	239	ASP	-1	-0.728	-0.883	29.253	9.877	9.877	0.000	0.000	0.000	0.000
236	A	240	GLY	0	0.004	-0.007	28.537	-0.252	-0.252	0.000	0.000	0.000	0.000
237	A	241	ILE	0	-0.034	-0.025	24.692	-0.131	-0.131	0.000	0.000	0.000	0.000
238	A	242	ASP	-1	-0.798	-0.922	25.741	10.710	10.710	0.000	0.000	0.000	0.000
239	A	243	PRO	0	-0.012	-0.018	22.086	-0.226	-0.226	0.000	0.000	0.000	0.000
240	A	244	GLU	-1	-0.781	-0.893	24.292	10.211	10.211	0.000	0.000	0.000	0.000
241	A	245	SER	0	-0.035	-0.046	24.399	-0.433	-0.433	0.000	0.000	0.000	0.000
242	A	246	CYS	0	-0.068	0.002	22.997	-0.357	-0.357	0.000	0.000	0.000	0.000
243	A	247	LYS	1	1.000	0.999	18.751	-13.374	-13.374	0.000	0.000	0.000	0.000
244	A	248	TYR	0	-0.073	-0.029	14.999	-0.723	-0.723	0.000	0.000	0.000	0.000
245	A	249	MET	0	0.008	0.009	17.872	-0.752	-0.752	0.000	0.000	0.000	0.000
246	A	250	LEU	0	-0.026	-0.002	16.501	1.001	1.001	0.000	0.000	0.000	0.000
247	A	251	ILE	0	0.007	0.006	18.686	-0.797	-0.797	0.000	0.000	0.000	0.000
248	A	252	GLU	-1	-0.814	-0.915	18.521	15.610	15.610	0.000	0.000	0.000	0.000
249	A	253	LYS	1	0.942	0.971	20.363	-13.913	-13.913	0.000	0.000	0.000	0.000
250	A	254	CYS	0	-0.043	0.010	22.775	-0.671	-0.671	0.000	0.000	0.000	0.000
251	A	255	ARG	1	0.970	0.985	24.858	-9.522	-9.522	0.000	0.000	0.000	0.000
252	A	256	PHE	0	-0.024	-0.027	23.752	-0.242	-0.242	0.000	0.000	0.000	0.000
253	A	257	ASP	-1	-0.871	-0.927	28.766	9.152	9.152	0.000	0.000	0.000	0.000
254	A	258	THR	0	0.004	-0.005	29.470	-0.068	-0.068	0.000	0.000	0.000	0.000
255	A	259	GLY	0	0.003	0.005	32.167	-0.020	-0.020	0.000	0.000	0.000	0.000
256	A	260	ASP	-1	-0.913	-0.934	31.229	9.297	9.297	0.000	0.000	0.000	0.000
257	A	261	ASP	-1	-0.790	-0.897	26.388	10.978	10.978	0.000	0.000	0.000	0.000
258	A	262	SER	0	-0.028	-0.003	25.255	-0.136	-0.136	0.000	0.000	0.000	0.000
259	A	263	VAL	0	0.015	0.018	21.132	-0.090	-0.090	0.000	0.000	0.000	0.000
260	A	264	VAL	0	-0.008	-0.003	23.039	0.464	0.464	0.000	0.000	0.000	0.000
261	A	265	ILE	0	-0.029	-0.013	18.438	-0.121	-0.121	0.000	0.000	0.000	0.000
262	A	266	LYS	1	0.835	0.909	22.496	-10.524	-10.524	0.000	0.000	0.000	0.000
263	A	267	SER	0	-0.035	-0.041	23.909	0.128	0.128	0.000	0.000	0.000	0.000
264	A	268	GLY	0	0.056	0.045	26.233	-0.138	-0.138	0.000	0.000	0.000	0.000
265	A	269	ARG	1	0.825	0.888	29.196	-8.703	-8.703	0.000	0.000	0.000	0.000
266	A	270	ASP	-1	-0.803	-0.910	31.607	8.678	8.678	0.000	0.000	0.000	0.000
267	A	271	ALA	0	0.027	0.009	32.658	0.190	0.190	0.000	0.000	0.000	0.000
268	A	272	ASP	-1	-0.758	-0.861	34.644	8.412	8.412	0.000	0.000	0.000	0.000
269	A	273	GLY	0	0.023	0.003	30.583	0.088	0.088	0.000	0.000	0.000	0.000
270	A	274	ARG	1	0.863	0.929	29.869	-9.021	-9.021	0.000	0.000	0.000	0.000
271	A	275	ARG	1	0.822	0.926	31.054	-8.305	-8.305	0.000	0.000	0.000	0.000
272	A	276	ILE	0	-0.064	-0.028	29.561	0.022	0.022	0.000	0.000	0.000	0.000
273	A	277	GLY	0	0.013	0.014	27.905	0.133	0.133	0.000	0.000	0.000	0.000
274	A	278	VAL	0	-0.014	-0.004	24.809	0.261	0.261	0.000	0.000	0.000	0.000
275	A	279	PRO	0	0.004	0.022	20.535	-0.163	-0.163	0.000	0.000	0.000	0.000
276	A	280	SER	0	0.002	-0.003	20.710	-0.188	-0.188	0.000	0.000	0.000	0.000
277	A	281	GLU	-1	-0.890	-0.965	16.611	15.888	15.888	0.000	0.000	0.000	0.000
278	A	282	TYR	0	-0.016	-0.011	11.373	0.143	0.143	0.000	0.000	0.000	0.000
279	A	283	ILE	0	0.016	0.016	15.113	-0.732	-0.732	0.000	0.000	0.000	0.000
280	A	284	LEU	0	-0.023	-0.011	11.751	1.115	1.115	0.000	0.000	0.000	0.000
281	A	285	VAL	0	-0.005	-0.003	15.002	-1.087	-1.087	0.000	0.000	0.000	0.000
282	A	286	ARG	1	0.869	0.929	13.239	-16.955	-16.955	0.000	0.000	0.000	0.000
283	A	287	ASP	-1	-0.886	-0.942	16.345	16.189	16.189	0.000	0.000	0.000	0.000
284	A	288	ASN	0	-0.055	-0.031	18.628	-1.394	-1.394	0.000	0.000	0.000	0.000
285	A	289	LEU	0	-0.024	-0.009	21.470	0.263	0.263	0.000	0.000	0.000	0.000
286	A	290	VAL	0	-0.010	0.000	24.039	-0.372	-0.372	0.000	0.000	0.000	0.000
287	A	291	ILE	0	-0.030	-0.017	26.405	0.117	0.117	0.000	0.000	0.000	0.000
288	A	292	SER	0	-0.011	-0.029	29.610	-0.244	-0.244	0.000	0.000	0.000	0.000
289	A	293	GLN	0	-0.007	-0.009	30.727	0.082	0.082	0.000	0.000	0.000	0.000
290	A	294	ALA	0	-0.006	0.001	33.217	-0.005	-0.005	0.000	0.000	0.000	0.000
291	A	295	SER	0	0.010	0.019	27.736	0.044	0.044	0.000	0.000	0.000	0.000
292	A	296	HIS	0	-0.026	-0.018	29.613	-0.073	-0.073	0.000	0.000	0.000	0.000
293	A	297	GLY	0	-0.017	-0.032	25.547	0.178	0.178	0.000	0.000	0.000	0.000
294	A	298	GLY	0	-0.010	0.006	22.764	-0.139	-0.139	0.000	0.000	0.000	0.000
295	A	299	LEU	0	-0.008	-0.005	16.606	0.114	0.114	0.000	0.000	0.000	0.000
296	A	300	VAL	0	-0.059	-0.027	20.742	0.152	0.152	0.000	0.000	0.000	0.000
297	A	301	ILE	0	0.009	0.013	17.966	0.157	0.157	0.000	0.000	0.000	0.000
298	A	302	GLY	0	0.057	0.046	21.925	-0.218	-0.218	0.000	0.000	0.000	0.000
299	A	303	SER	0	-0.017	-0.005	25.267	-0.200	-0.200	0.000	0.000	0.000	0.000
300	A	304	GLU	-1	-0.808	-0.901	27.880	9.916	9.916	0.000	0.000	0.000	0.000
301	A	305	MET	0	0.050	0.074	23.662	0.000	0.000	0.000	0.000	0.000	0.000
302	A	306	SER	0	-0.003	-0.020	25.007	0.272	0.272	0.000	0.000	0.000	0.000
303	A	307	GLY	0	0.002	0.023	26.116	-0.099	-0.099	0.000	0.000	0.000	0.000
304	A	308	GLY	0	-0.061	-0.029	22.280	0.298	0.298	0.000	0.000	0.000	0.000
305	A	309	VAL	0	-0.034	-0.011	18.076	-0.153	-0.153	0.000	0.000	0.000	0.000
306	A	310	ARG	1	0.902	0.947	15.187	-15.209	-15.209	0.000	0.000	0.000	0.000
307	A	311	ASN	0	-0.014	-0.009	11.693	0.924	0.924	0.000	0.000	0.000	0.000
308	A	312	VAL	0	0.032	0.029	12.863	-0.474	-0.474	0.000	0.000	0.000	0.000
309	A	313	VAL	0	-0.016	-0.005	9.226	1.208	1.208	0.000	0.000	0.000	0.000
310	A	314	ALA	0	0.016	0.007	11.890	-1.158	-1.158	0.000	0.000	0.000	0.000
311	A	315	ARG	1	0.833	0.891	9.319	-22.596	-22.596	0.000	0.000	0.000	0.000
312	A	316	ASN	0	-0.010	-0.008	13.108	0.178	0.178	0.000	0.000	0.000	0.000
313	A	317	ASN	0	-0.024	-0.002	15.358	-1.535	-1.535	0.000	0.000	0.000	0.000
314	A	318	VAL	0	-0.005	-0.006	18.563	0.222	0.222	0.000	0.000	0.000	0.000
315	A	319	TYR	0	0.008	0.006	18.827	-0.224	-0.224	0.000	0.000	0.000	0.000
316	A	320	MET	0	-0.012	-0.014	24.021	0.088	0.088	0.000	0.000	0.000	0.000
317	A	321	ASN	0	-0.017	-0.021	27.524	-0.152	-0.152	0.000	0.000	0.000	0.000
318	A	322	VAL	0	0.029	0.035	25.119	-0.221	-0.221	0.000	0.000	0.000	0.000
319	A	323	GLU	-1	-0.803	-0.890	28.586	9.561	9.561	0.000	0.000	0.000	0.000
320	A	324	ARG	1	0.748	0.843	24.895	-10.332	-10.332	0.000	0.000	0.000	0.000
321	A	325	ALA	0	-0.004	0.012	20.944	-0.028	-0.028	0.000	0.000	0.000	0.000
322	A	326	LEU	0	-0.012	0.009	16.361	0.252	0.252	0.000	0.000	0.000	0.000
323	A	327	ARG	1	0.897	0.960	20.348	-11.140	-11.140	0.000	0.000	0.000	0.000
324	A	328	LEU	0	0.023	0.017	17.996	0.116	0.116	0.000	0.000	0.000	0.000
325	A	329	LYS	1	0.787	0.878	22.331	-11.001	-11.001	0.000	0.000	0.000	0.000
326	A	330	THR	0	0.051	-0.033	25.100	-0.098	-0.098	0.000	0.000	0.000	0.000
327	A	331	ASN	0	-0.024	-0.016	27.472	-0.071	-0.071	0.000	0.000	0.000	0.000
328	A	332	SER	0	0.098	0.052	30.002	0.133	0.133	0.000	0.000	0.000	0.000
329	A	333	ARG	1	0.875	0.969	31.912	-8.417	-8.417	0.000	0.000	0.000	0.000
330	A	334	ARG	1	0.789	0.897	28.615	-9.691	-9.691	0.000	0.000	0.000	0.000
331	A	335	GLY	0	0.056	0.038	28.770	-0.046	-0.046	0.000	0.000	0.000	0.000
332	A	336	GLY	0	0.005	0.005	25.552	0.208	0.208	0.000	0.000	0.000	0.000
333	A	337	TYR	0	0.023	-0.005	18.899	0.207	0.207	0.000	0.000	0.000	0.000
334	A	338	MET	0	-0.034	-0.006	19.208	-0.139	-0.139	0.000	0.000	0.000	0.000
335	A	339	GLU	-1	-0.857	-0.922	15.438	16.787	16.787	0.000	0.000	0.000	0.000
336	A	340	ASN	0	-0.009	-0.004	11.030	0.656	0.656	0.000	0.000	0.000	0.000
337	A	341	ILE	0	-0.017	0.007	12.227	-0.008	-0.008	0.000	0.000	0.000	0.000
338	A	342	PHE	0	0.013	-0.010	6.494	1.389	1.389	0.000	0.000	0.000	0.000
339	A	343	PHE	0	0.008	-0.003	10.789	-0.985	-0.985	0.000	0.000	0.000	0.000
340	A	344	ILE	0	-0.030	-0.021	8.147	0.631	0.631	0.000	0.000	0.000	0.000
341	A	345	ASP	-1	-0.800	-0.894	10.710	25.841	25.841	0.000	0.000	0.000	0.000
342	A	346	ASN	0	-0.031	0.008	13.524	-1.605	-1.605	0.000	0.000	0.000	0.000
343	A	347	VAL	0	0.020	0.004	16.681	0.042	0.042	0.000	0.000	0.000	0.000
344	A	348	ALA	0	-0.008	-0.005	20.174	-0.361	-0.361	0.000	0.000	0.000	0.000
345	A	349	VAL	0	0.003	-0.010	22.915	-0.063	-0.063	0.000	0.000	0.000	0.000
346	A	350	ASN	0	-0.028	-0.020	26.412	-0.224	-0.224	0.000	0.000	0.000	0.000
347	A	351	VAL	0	0.016	0.016	24.673	-0.179	-0.179	0.000	0.000	0.000	0.000
348	A	352	SER	0	-0.014	-0.013	28.088	-0.121	-0.121	0.000	0.000	0.000	0.000
349	A	353	GLU	-1	-0.895	-0.940	29.557	8.981	8.981	0.000	0.000	0.000	0.000
350	A	354	GLU	-1	-0.802	-0.910	25.914	10.462	10.462	0.000	0.000	0.000	0.000
351	A	355	VAL	0	0.021	0.028	21.169	0.170	0.170	0.000	0.000	0.000	0.000
352	A	356	ILE	0	0.016	0.011	18.073	0.413	0.413	0.000	0.000	0.000	0.000
353	A	357	ARG	1	0.857	0.929	21.634	-11.089	-11.089	0.000	0.000	0.000	0.000
354	A	358	ILE	0	0.024	0.011	18.805	0.274	0.274	0.000	0.000	0.000	0.000
355	A	359	ASN	0	-0.018	-0.011	23.307	-0.384	-0.384	0.000	0.000	0.000	0.000
356	A	360	LEU	0	0.050	0.027	23.891	0.089	0.089	0.000	0.000	0.000	0.000
357	A	361	ARG	1	0.961	0.979	27.877	-9.332	-9.332	0.000	0.000	0.000	0.000
358	A	362	TYR	0	-0.027	-0.019	29.629	-0.116	-0.116	0.000	0.000	0.000	0.000
359	A	363	ASP	-1	-0.903	-0.959	31.583	8.570	8.570	0.000	0.000	0.000	0.000
360	A	364	ASN	0	-0.112	-0.055	34.587	-0.188	-0.188	0.000	0.000	0.000	0.000
361	A	365	GLU	-1	-0.874	-0.925	35.164	8.268	8.268	0.000	0.000	0.000	0.000
362	A	366	GLU	-1	-0.908	-0.973	34.889	8.655	8.655	0.000	0.000	0.000	0.000
363	A	367	GLY	0	-0.077	-0.053	35.534	-0.219	-0.219	0.000	0.000	0.000	0.000
364	A	368	GLU	-1	-0.885	-0.931	35.520	8.266	8.266	0.000	0.000	0.000	0.000
365	A	369	TYR	0	-0.086	-0.047	31.199	0.131	0.131	0.000	0.000	0.000	0.000
366	A	370	LEU	0	0.005	-0.005	28.850	0.114	0.114	0.000	0.000	0.000	0.000
367	A	371	PRO	0	-0.063	-0.001	25.198	0.171	0.171	0.000	0.000	0.000	0.000
368	A	372	VAL	0	0.064	0.029	20.344	0.217	0.217	0.000	0.000	0.000	0.000
369	A	373	VAL	0	-0.016	-0.011	20.049	0.376	0.376	0.000	0.000	0.000	0.000
370	A	374	ARG	1	0.880	0.919	16.005	-16.584	-16.584	0.000	0.000	0.000	0.000
371	A	375	SER	0	-0.020	-0.017	12.244	-0.174	-0.174	0.000	0.000	0.000	0.000
372	A	376	VAL	0	-0.026	-0.005	13.011	0.360	0.360	0.000	0.000	0.000	0.000
373	A	377	PHE	0	0.009	0.000	9.277	0.551	0.551	0.000	0.000	0.000	0.000
374	A	378	VAL	0	-0.019	-0.002	11.289	-0.214	-0.214	0.000	0.000	0.000	0.000
375	A	379	LYS	1	0.964	0.983	5.883	-41.772	-41.772	0.000	0.000	0.000	0.000
376	A	380	ASN	0	-0.035	-0.040	11.303	-1.760	-1.760	0.000	0.000	0.000	0.000
377	A	381	LEU	0	0.001	0.022	13.589	-0.682	-0.682	0.000	0.000	0.000	0.000
378	A	382	LYS	1	0.892	0.938	16.441	-18.443	-18.443	0.000	0.000	0.000	0.000
379	A	383	ALA	0	-0.006	-0.012	19.920	-0.258	-0.258	0.000	0.000	0.000	0.000
380	A	384	THR	0	0.014	0.019	22.757	-0.093	-0.093	0.000	0.000	0.000	0.000
381	A	385	GLY	0	0.025	0.024	26.494	-0.088	-0.088	0.000	0.000	0.000	0.000
382	A	386	GLY	0	0.058	0.042	27.464	0.405	0.405	0.000	0.000	0.000	0.000
383	A	387	LYS	1	0.771	0.863	29.379	-9.112	-9.112	0.000	0.000	0.000	0.000
384	A	388	TYR	0	-0.013	-0.018	27.402	-0.247	-0.247	0.000	0.000	0.000	0.000
385	A	389	ALA	0	0.017	0.021	23.814	0.134	0.134	0.000	0.000	0.000	0.000
386	A	390	VAL	0	0.013	0.000	20.938	0.441	0.441	0.000	0.000	0.000	0.000
387	A	391	ARG	1	0.812	0.912	23.555	-10.494	-10.494	0.000	0.000	0.000	0.000
388	A	392	ILE	0	0.009	-0.001	20.230	0.197	0.197	0.000	0.000	0.000	0.000
389	A	393	GLU	-1	-0.859	-0.938	24.507	9.932	9.932	0.000	0.000	0.000	0.000
390	A	394	GLY	0	0.047	0.021	26.473	0.085	0.085	0.000	0.000	0.000	0.000
391	A	395	LEU	0	-0.068	-0.041	27.048	-0.475	-0.475	0.000	0.000	0.000	0.000
392	A	396	GLU	-1	-0.943	-0.977	29.312	9.344	9.344	0.000	0.000	0.000	0.000
393	A	397	ASN	0	0.012	0.012	31.074	0.341	0.341	0.000	0.000	0.000	0.000
394	A	398	ASP	-1	-0.918	-0.984	25.773	11.766	11.766	0.000	0.000	0.000	0.000
395	A	399	TYR	0	0.001	0.005	24.031	0.095	0.095	0.000	0.000	0.000	0.000
396	A	400	VAL	0	0.034	0.024	20.200	0.321	0.321	0.000	0.000	0.000	0.000
397	A	401	LYS	1	0.892	0.930	19.154	-13.076	-13.076	0.000	0.000	0.000	0.000
398	A	402	ASP	-1	-0.855	-0.916	13.257	22.417	22.417	0.000	0.000	0.000	0.000
399	A	403	ILE	0	-0.005	0.021	14.512	0.837	0.837	0.000	0.000	0.000	0.000
400	A	404	LEU	0	0.022	0.010	9.915	-0.392	-0.392	0.000	0.000	0.000	0.000
401	A	405	ILE	0	-0.012	-0.006	12.972	0.590	0.590	0.000	0.000	0.000	0.000
402	A	406	SER	0	0.022	-0.003	10.938	0.404	0.404	0.000	0.000	0.000	0.000
403	A	407	ASP	-1	-0.849	-0.907	10.851	27.246	27.246	0.000	0.000	0.000	0.000
404	A	408	THR	0	-0.044	-0.022	14.192	-0.236	-0.236	0.000	0.000	0.000	0.000
405	A	409	ILE	0	-0.033	-0.012	16.892	-0.511	-0.511	0.000	0.000	0.000	0.000
406	A	410	ILE	0	-0.014	-0.013	20.134	-0.036	-0.036	0.000	0.000	0.000	0.000
407	A	411	GLU	-1	-0.793	-0.899	23.188	11.555	11.555	0.000	0.000	0.000	0.000
408	A	412	GLY	0	0.019	0.008	26.826	-0.086	-0.086	0.000	0.000	0.000	0.000
409	A	413	ALA	0	0.008	0.020	27.306	-0.206	-0.206	0.000	0.000	0.000	0.000
410	A	414	LYS	1	0.877	0.944	29.342	-9.091	-9.091	0.000	0.000	0.000	0.000
411	A	415	ILE	0	-0.041	-0.019	29.212	-0.157	-0.157	0.000	0.000	0.000	0.000
412	A	416	SER	0	0.006	0.010	26.134	0.140	0.140	0.000	0.000	0.000	0.000
413	A	417	VAL	0	0.053	0.014	23.721	0.427	0.427	0.000	0.000	0.000	0.000
414	A	418	LEU	0	-0.024	0.004	26.337	-0.498	-0.498	0.000	0.000	0.000	0.000
415	A	419	LEU	0	-0.021	-0.009	23.501	0.378	0.378	0.000	0.000	0.000	0.000
416	A	420	GLU	-1	-0.888	-0.958	26.850	9.105	9.105	0.000	0.000	0.000	0.000
417	A	421	PHE	0	-0.024	0.008	27.560	0.009	0.009	0.000	0.000	0.000	0.000
418	A	422	GLY	0	0.060	0.014	23.752	0.200	0.200	0.000	0.000	0.000	0.000
419	A	423	GLN	0	0.022	0.021	19.048	0.174	0.174	0.000	0.000	0.000	0.000
420	A	424	LEU	0	-0.019	-0.009	18.316	0.589	0.589	0.000	0.000	0.000	0.000
421	A	425	GLY	0	0.027	0.011	16.588	-0.523	-0.523	0.000	0.000	0.000	0.000
422	A	426	MET	0	-0.040	-0.017	16.270	0.206	0.206	0.000	0.000	0.000	0.000
423	A	427	GLU	-1	-0.895	-0.961	13.051	22.842	22.842	0.000	0.000	0.000	0.000
424	A	428	ASN	0	-0.115	-0.073	14.290	-0.724	-0.724	0.000	0.000	0.000	0.000
425	A	429	VAL	0	0.016	0.014	16.677	0.397	0.397	0.000	0.000	0.000	0.000
426	A	430	ILE	0	-0.026	-0.021	19.018	-0.687	-0.687	0.000	0.000	0.000	0.000
427	A	431	MET	0	-0.008	-0.008	21.333	0.065	0.065	0.000	0.000	0.000	0.000
428	A	432	ASN	0	-0.044	-0.037	24.698	-0.237	-0.237	0.000	0.000	0.000	0.000
429	A	433	GLY	0	0.016	0.003	27.139	-0.378	-0.378	0.000	0.000	0.000	0.000
430	A	434	SER	0	-0.049	-0.010	27.086	-0.278	-0.278	0.000	0.000	0.000	0.000
431	A	435	ARG	1	0.913	0.959	19.019	-15.141	-15.141	0.000	0.000	0.000	0.000
432	A	436	PHE	0	0.020	0.006	21.523	-0.485	-0.485	0.000	0.000	0.000	0.000
433	A	437	GLU	-1	-0.955	-0.981	18.361	17.270	17.270	0.000	0.000	0.000	0.000
434	A	438	LYS	1	0.981	0.981	16.704	-17.696	-17.696	0.000	0.000	0.000	0.000
435	A	439	LEU	0	-0.022	-0.001	19.442	-0.951	-0.951	0.000	0.000	0.000	0.000
436	A	440	TYR	0	0.017	0.005	18.992	0.801	0.801	0.000	0.000	0.000	0.000
437	A	441	ILE	0	-0.030	-0.018	21.153	-0.744	-0.744	0.000	0.000	0.000	0.000
438	A	442	GLU	-1	-0.921	-0.961	22.726	13.413	13.413	0.000	0.000	0.000	0.000
439	A	443	GLY	0	0.005	0.017	24.770	-0.464	-0.464	0.000	0.000	0.000	0.000
440	A	444	LYS	1	0.899	0.947	27.721	-9.312	-9.312	0.000	0.000	0.000	0.000
441	A	445	ALA	0	-0.018	-0.010	27.296	-0.019	-0.019	0.000	0.000	0.000	0.000
442	A	446	LEU	0	0.009	0.009	29.425	0.018	0.018	0.000	0.000	0.000	0.000
443	A	447	LEU	0	-0.015	-0.004	26.977	-0.195	-0.195	0.000	0.000	0.000	0.000
444	A	448	LYS	1	1.009	1.006	29.715	-8.940	-8.940	0.000	0.000	0.000	0.000

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