FMO DATABASE

FMODB ID: LN8K9

Calculation Name: 4RG6-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4RG6

Chain ID: A

ChEMBL ID:

UniProt ID: Q96DE5

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	474
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-8998334.635137
FMO2-HF: Nuclear repulsion	8805760.75474
FMO2-HF: Total energy	-192573.880396
FMO2-MP2: Total energy	-193127.76681

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:GLN)

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

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.
-10.491	-2.351	3.424	-4.346	-7.221	-0.005

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.035 / q_NPA : -0.002

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	PRO	0	0.065	0.033	2.444	-3.531	-0.835	0.494	-1.209	-1.981	0.003
4	A	8	VAL	0	-0.002	-0.002	2.269	-0.539	0.455	1.896	-1.089	-1.801	0.002
5	A	9	GLN	0	0.055	0.003	2.808	-5.081	-2.192	0.488	-1.444	-1.934	-0.009
6	A	10	ALA	0	0.026	0.027	5.641	0.713	0.713	0.000	0.000	0.000	0.000
7	A	11	ALA	0	0.026	0.013	7.524	0.202	0.202	0.000	0.000	0.000	0.000
8	A	12	ILE	0	-0.039	-0.005	6.793	0.208	0.208	0.000	0.000	0.000	0.000
9	A	13	TRP	0	0.016	-0.002	9.113	0.078	0.078	0.000	0.000	0.000	0.000
10	A	14	GLN	0	-0.003	0.012	11.504	0.020	0.020	0.000	0.000	0.000	0.000
11	A	15	ALA	0	0.034	0.026	12.639	0.040	0.040	0.000	0.000	0.000	0.000
12	A	16	LEU	0	-0.039	-0.039	12.568	0.041	0.041	0.000	0.000	0.000	0.000
13	A	17	ASN	0	-0.075	-0.043	15.017	0.039	0.039	0.000	0.000	0.000	0.000
14	A	18	HIS	0	-0.049	-0.016	16.920	0.037	0.037	0.000	0.000	0.000	0.000
15	A	19	TYR	0	-0.036	-0.014	18.557	-0.003	-0.003	0.000	0.000	0.000	0.000
16	A	20	ALA	0	0.026	0.032	16.653	-0.010	-0.010	0.000	0.000	0.000	0.000
17	A	21	TYR	0	0.015	-0.023	16.183	-0.054	-0.054	0.000	0.000	0.000	0.000
18	A	22	ARG	1	0.924	0.958	16.151	0.265	0.265	0.000	0.000	0.000	0.000
19	A	23	ASP	-1	-0.836	-0.921	14.288	-0.438	-0.438	0.000	0.000	0.000	0.000
20	A	24	ALA	0	0.001	0.004	11.700	-0.119	-0.119	0.000	0.000	0.000	0.000
21	A	25	VAL	0	-0.017	-0.019	11.254	-0.106	-0.106	0.000	0.000	0.000	0.000
22	A	26	PHE	0	0.005	0.013	12.466	-0.075	-0.075	0.000	0.000	0.000	0.000
23	A	27	LEU	0	0.036	0.008	7.285	-0.122	-0.122	0.000	0.000	0.000	0.000
24	A	28	ALA	0	0.034	0.004	7.928	-0.281	-0.281	0.000	0.000	0.000	0.000
25	A	29	GLU	-1	-0.891	-0.940	9.182	-0.678	-0.678	0.000	0.000	0.000	0.000
26	A	30	ARG	1	0.866	0.944	8.380	1.015	1.015	0.000	0.000	0.000	0.000
27	A	31	LEU	0	-0.018	-0.005	2.831	-1.130	-0.365	0.485	-0.336	-0.915	-0.002
28	A	32	TYR	0	-0.043	-0.055	6.191	-0.343	-0.343	0.000	0.000	0.000	0.000
29	A	33	ALA	0	-0.028	-0.008	8.574	0.016	0.016	0.000	0.000	0.000	0.000
30	A	34	GLU	-1	-0.976	-0.959	5.785	-2.618	-2.618	0.000	0.000	0.000	0.000
31	A	35	VAL	0	-0.003	-0.001	3.381	-0.987	-0.191	0.061	-0.268	-0.590	0.001
32	A	36	HIS	0	-0.002	-0.010	6.040	0.540	0.540	0.000	0.000	0.000	0.000
33	A	37	SER	0	-0.008	0.000	4.919	0.018	0.018	0.000	0.000	0.000	0.000
34	A	38	GLU	-1	-0.819	-0.932	7.295	0.284	0.284	0.000	0.000	0.000	0.000
35	A	39	GLU	-1	-0.911	-0.970	6.220	1.792	1.792	0.000	0.000	0.000	0.000
36	A	40	ALA	0	-0.001	0.008	5.947	-0.024	-0.024	0.000	0.000	0.000	0.000
37	A	41	LEU	0	0.019	0.017	7.526	-0.105	-0.105	0.000	0.000	0.000	0.000
38	A	42	PHE	0	0.017	0.001	11.190	-0.033	-0.033	0.000	0.000	0.000	0.000
39	A	43	LEU	0	-0.010	0.015	7.056	-0.059	-0.059	0.000	0.000	0.000	0.000
40	A	44	LEU	0	0.034	0.018	10.608	-0.052	-0.052	0.000	0.000	0.000	0.000
41	A	45	ALA	0	0.019	0.003	12.302	0.020	0.020	0.000	0.000	0.000	0.000
42	A	46	THR	0	-0.027	-0.022	13.371	0.033	0.033	0.000	0.000	0.000	0.000
43	A	47	CYS	0	-0.036	-0.007	12.226	-0.009	-0.009	0.000	0.000	0.000	0.000
44	A	48	TYR	0	-0.092	-0.073	15.186	0.015	0.015	0.000	0.000	0.000	0.000
45	A	49	TYR	0	-0.089	-0.058	17.913	0.017	0.017	0.000	0.000	0.000	0.000
46	A	50	ARG	1	0.973	0.986	16.841	-0.125	-0.125	0.000	0.000	0.000	0.000
47	A	51	SER	0	-0.089	-0.032	18.795	-0.009	-0.009	0.000	0.000	0.000	0.000
48	A	52	GLY	0	0.037	0.017	20.566	-0.007	-0.007	0.000	0.000	0.000	0.000
49	A	53	LYS	1	0.870	0.940	22.202	0.162	0.162	0.000	0.000	0.000	0.000
50	A	54	ALA	0	0.136	0.063	22.353	-0.018	-0.018	0.000	0.000	0.000	0.000
51	A	55	TYR	0	0.017	-0.002	23.063	-0.006	-0.006	0.000	0.000	0.000	0.000
52	A	56	LYS	1	0.917	0.965	19.716	0.281	0.281	0.000	0.000	0.000	0.000
53	A	57	ALA	0	0.064	0.037	18.730	-0.024	-0.024	0.000	0.000	0.000	0.000
54	A	58	TYR	0	-0.028	-0.034	19.726	-0.012	-0.012	0.000	0.000	0.000	0.000
55	A	59	ARG	1	0.918	0.952	22.347	0.157	0.157	0.000	0.000	0.000	0.000
56	A	60	LEU	0	-0.004	0.020	14.710	-0.002	-0.002	0.000	0.000	0.000	0.000
57	A	61	LEU	0	0.022	-0.002	15.982	-0.017	-0.017	0.000	0.000	0.000	0.000
58	A	62	LYS	1	0.811	0.904	18.873	0.058	0.058	0.000	0.000	0.000	0.000
59	A	63	GLY	0	-0.044	-0.025	21.405	0.005	0.005	0.000	0.000	0.000	0.000
60	A	64	HIS	0	0.004	0.029	15.933	-0.056	-0.056	0.000	0.000	0.000	0.000
61	A	65	SER	0	-0.010	-0.010	17.323	0.040	0.040	0.000	0.000	0.000	0.000
62	A	66	CYS	0	0.032	0.033	13.994	0.019	0.019	0.000	0.000	0.000	0.000
63	A	67	THR	0	-0.024	-0.024	16.335	0.024	0.024	0.000	0.000	0.000	0.000
64	A	68	THR	0	0.092	0.051	12.890	0.000	0.000	0.000	0.000	0.000	0.000
65	A	69	PRO	0	0.053	0.022	16.260	-0.059	-0.059	0.000	0.000	0.000	0.000
66	A	70	GLN	0	0.054	0.010	13.161	-0.024	-0.024	0.000	0.000	0.000	0.000
67	A	71	CYS	0	-0.036	-0.013	14.808	-0.061	-0.061	0.000	0.000	0.000	0.000
68	A	72	LYS	1	0.881	0.958	17.222	-0.207	-0.207	0.000	0.000	0.000	0.000
69	A	73	TYR	0	0.037	0.015	20.036	-0.039	-0.039	0.000	0.000	0.000	0.000
70	A	74	LEU	0	0.009	0.012	16.682	-0.031	-0.031	0.000	0.000	0.000	0.000
71	A	75	LEU	0	0.027	0.013	20.230	-0.035	-0.035	0.000	0.000	0.000	0.000
72	A	76	ALA	0	0.040	0.023	21.998	-0.022	-0.022	0.000	0.000	0.000	0.000
73	A	77	LYS	1	0.945	0.976	23.143	-0.103	-0.103	0.000	0.000	0.000	0.000
74	A	78	CYS	0	-0.041	-0.019	22.057	-0.024	-0.024	0.000	0.000	0.000	0.000
75	A	79	CYS	0	-0.090	-0.039	24.941	-0.017	-0.017	0.000	0.000	0.000	0.000
76	A	80	VAL	0	0.012	0.007	27.832	-0.008	-0.008	0.000	0.000	0.000	0.000
77	A	81	ASP	-1	-0.828	-0.889	26.213	0.015	0.015	0.000	0.000	0.000	0.000
78	A	82	LEU	0	-0.121	-0.060	26.478	-0.013	-0.013	0.000	0.000	0.000	0.000
79	A	83	SER	0	-0.001	-0.001	30.431	-0.004	-0.004	0.000	0.000	0.000	0.000
80	A	84	LYS	1	0.863	0.948	28.968	0.054	0.054	0.000	0.000	0.000	0.000
81	A	85	LEU	0	0.033	0.008	31.313	0.006	0.006	0.000	0.000	0.000	0.000
82	A	86	ALA	0	0.066	0.030	32.670	0.008	0.008	0.000	0.000	0.000	0.000
83	A	87	GLU	-1	-0.799	-0.880	27.518	-0.028	-0.028	0.000	0.000	0.000	0.000
84	A	88	GLY	0	0.032	-0.005	28.027	0.008	0.008	0.000	0.000	0.000	0.000
85	A	89	GLU	-1	-0.834	-0.930	28.692	0.067	0.067	0.000	0.000	0.000	0.000
86	A	90	GLN	0	-0.018	-0.011	30.179	0.008	0.008	0.000	0.000	0.000	0.000
87	A	91	ILE	0	-0.081	-0.033	23.966	0.009	0.009	0.000	0.000	0.000	0.000
88	A	92	LEU	0	-0.033	-0.022	24.887	0.020	0.020	0.000	0.000	0.000	0.000
89	A	93	SER	0	0.012	0.007	27.181	0.017	0.017	0.000	0.000	0.000	0.000
90	A	94	GLY	0	-0.031	-0.010	29.121	0.007	0.007	0.000	0.000	0.000	0.000
91	A	95	GLY	0	0.023	-0.007	29.858	-0.006	-0.006	0.000	0.000	0.000	0.000
92	A	96	VAL	0	-0.050	-0.007	31.201	-0.005	-0.005	0.000	0.000	0.000	0.000
93	A	97	PHE	0	0.004	-0.010	28.527	-0.005	-0.005	0.000	0.000	0.000	0.000
94	A	98	ASN	0	-0.023	0.002	25.922	0.000	0.000	0.000	0.000	0.000	0.000
95	A	99	LYS	1	0.881	0.935	29.601	-0.149	-0.149	0.000	0.000	0.000	0.000
96	A	100	GLN	0	0.042	0.008	30.985	0.002	0.002	0.000	0.000	0.000	0.000
97	A	101	LYS	1	0.801	0.905	24.930	-0.156	-0.156	0.000	0.000	0.000	0.000
98	A	102	SER	0	0.023	0.027	31.520	-0.006	-0.006	0.000	0.000	0.000	0.000
99	A	103	HIS	0	0.062	0.006	31.010	0.018	0.018	0.000	0.000	0.000	0.000
100	A	104	ASP	-1	-0.887	-0.944	30.497	0.182	0.182	0.000	0.000	0.000	0.000
101	A	105	ASP	-1	-0.812	-0.911	28.485	0.181	0.181	0.000	0.000	0.000	0.000
102	A	106	ILE	0	-0.005	-0.004	26.578	0.023	0.023	0.000	0.000	0.000	0.000
103	A	107	VAL	0	-0.020	-0.015	25.361	0.024	0.024	0.000	0.000	0.000	0.000
104	A	108	THR	0	-0.035	-0.010	24.217	0.032	0.032	0.000	0.000	0.000	0.000
105	A	109	GLU	-1	-0.855	-0.914	21.483	0.251	0.251	0.000	0.000	0.000	0.000
106	A	110	PHE	0	-0.045	-0.032	20.733	0.044	0.044	0.000	0.000	0.000	0.000
107	A	111	GLY	0	0.102	0.054	21.678	-0.013	-0.013	0.000	0.000	0.000	0.000
108	A	112	ASP	-1	-0.884	-0.951	20.386	0.536	0.536	0.000	0.000	0.000	0.000
109	A	113	SER	0	-0.099	-0.053	19.998	0.004	0.004	0.000	0.000	0.000	0.000
110	A	114	ALA	0	-0.015	0.002	22.400	-0.042	-0.042	0.000	0.000	0.000	0.000
111	A	115	CYS	0	0.037	0.040	25.514	-0.021	-0.021	0.000	0.000	0.000	0.000
112	A	116	PHE	0	0.038	0.015	23.593	-0.028	-0.028	0.000	0.000	0.000	0.000
113	A	117	THR	0	-0.036	-0.016	23.522	-0.029	-0.029	0.000	0.000	0.000	0.000
114	A	118	LEU	0	0.041	0.025	26.484	-0.021	-0.021	0.000	0.000	0.000	0.000
115	A	119	SER	0	0.026	0.017	29.515	-0.020	-0.020	0.000	0.000	0.000	0.000
116	A	120	LEU	0	-0.066	-0.014	26.093	-0.016	-0.016	0.000	0.000	0.000	0.000
117	A	121	LEU	0	0.023	-0.017	29.886	-0.016	-0.016	0.000	0.000	0.000	0.000
118	A	122	GLY	0	0.014	0.010	31.794	-0.011	-0.011	0.000	0.000	0.000	0.000
119	A	123	HIS	0	0.038	0.025	32.673	-0.006	-0.006	0.000	0.000	0.000	0.000
120	A	124	VAL	0	-0.019	-0.004	32.274	-0.010	-0.010	0.000	0.000	0.000	0.000
121	A	125	TYR	0	-0.022	0.007	34.129	-0.011	-0.011	0.000	0.000	0.000	0.000
122	A	126	CYS	0	-0.024	0.002	37.519	-0.005	-0.005	0.000	0.000	0.000	0.000
123	A	127	LYS	1	0.833	0.926	37.058	-0.036	-0.036	0.000	0.000	0.000	0.000
124	A	128	THR	0	-0.109	-0.091	37.417	-0.006	-0.006	0.000	0.000	0.000	0.000
125	A	129	ASP	-1	-0.935	-0.965	40.068	0.028	0.028	0.000	0.000	0.000	0.000
126	A	130	ARG	1	0.853	0.941	37.114	-0.045	-0.045	0.000	0.000	0.000	0.000
127	A	131	LEU	0	0.062	0.007	41.110	0.006	0.006	0.000	0.000	0.000	0.000
128	A	132	ALA	0	0.027	0.033	42.293	0.005	0.005	0.000	0.000	0.000	0.000
129	A	133	LYS	1	0.978	0.980	37.899	-0.070	-0.070	0.000	0.000	0.000	0.000
130	A	134	GLY	0	0.025	0.005	37.228	0.008	0.008	0.000	0.000	0.000	0.000
131	A	135	SER	0	0.051	0.021	37.550	0.007	0.007	0.000	0.000	0.000	0.000
132	A	136	GLU	-1	-0.918	-0.949	38.341	0.108	0.108	0.000	0.000	0.000	0.000
133	A	137	CYS	0	-0.094	-0.037	33.585	0.010	0.010	0.000	0.000	0.000	0.000
134	A	138	TYR	0	0.029	0.003	34.141	0.014	0.014	0.000	0.000	0.000	0.000
135	A	139	GLN	0	0.020	0.000	35.264	0.005	0.005	0.000	0.000	0.000	0.000
136	A	140	LYS	1	0.957	0.997	32.299	-0.170	-0.170	0.000	0.000	0.000	0.000
137	A	141	SER	0	-0.077	-0.053	30.501	0.016	0.016	0.000	0.000	0.000	0.000
138	A	142	LEU	0	0.001	-0.013	31.674	0.014	0.014	0.000	0.000	0.000	0.000
139	A	143	SER	0	-0.035	-0.007	33.725	0.003	0.003	0.000	0.000	0.000	0.000
140	A	144	LEU	0	-0.059	-0.024	27.933	0.010	0.010	0.000	0.000	0.000	0.000
141	A	145	ASN	0	0.003	-0.014	27.403	0.013	0.013	0.000	0.000	0.000	0.000
142	A	146	PRO	0	0.060	0.037	30.553	-0.012	-0.012	0.000	0.000	0.000	0.000
143	A	147	PHE	0	-0.040	-0.031	29.918	-0.012	-0.012	0.000	0.000	0.000	0.000
144	A	148	LEU	0	-0.063	-0.019	28.431	-0.007	-0.007	0.000	0.000	0.000	0.000
145	A	149	TRP	0	0.025	0.006	32.445	-0.001	-0.001	0.000	0.000	0.000	0.000
146	A	150	SER	0	0.029	0.008	32.942	-0.002	-0.002	0.000	0.000	0.000	0.000
147	A	151	PRO	0	-0.007	0.001	33.008	-0.008	-0.008	0.000	0.000	0.000	0.000
148	A	152	PHE	0	0.052	0.021	35.809	-0.008	-0.008	0.000	0.000	0.000	0.000
149	A	153	GLU	-1	-0.860	-0.932	37.783	0.071	0.071	0.000	0.000	0.000	0.000
150	A	154	SER	0	0.027	0.023	37.557	-0.008	-0.008	0.000	0.000	0.000	0.000
151	A	155	LEU	0	-0.068	-0.039	39.054	-0.005	-0.005	0.000	0.000	0.000	0.000
152	A	156	CYS	0	-0.044	-0.024	41.778	-0.004	-0.004	0.000	0.000	0.000	0.000
153	A	157	GLU	-1	-0.883	-0.945	41.574	0.056	0.056	0.000	0.000	0.000	0.000
154	A	158	ILE	0	-0.069	-0.024	40.776	-0.005	-0.005	0.000	0.000	0.000	0.000
155	A	159	GLY	0	-0.068	-0.056	45.035	-0.005	-0.005	0.000	0.000	0.000	0.000
156	A	160	GLU	-1	-0.929	-0.942	43.691	0.073	0.073	0.000	0.000	0.000	0.000
157	A	161	LYS	1	0.880	0.932	46.376	-0.063	-0.063	0.000	0.000	0.000	0.000
158	A	162	PRO	0	0.004	0.017	42.462	0.002	0.002	0.000	0.000	0.000	0.000
159	A	163	ASP	-1	-0.843	-0.939	44.368	0.087	0.087	0.000	0.000	0.000	0.000
160	A	164	PRO	0	-0.013	-0.010	42.944	0.007	0.007	0.000	0.000	0.000	0.000
161	A	165	ASP	-1	-0.916	-0.973	42.428	0.106	0.106	0.000	0.000	0.000	0.000
162	A	166	GLN	0	-0.050	-0.026	42.651	0.006	0.006	0.000	0.000	0.000	0.000
163	A	167	THR	0	-0.032	-0.006	38.833	0.005	0.005	0.000	0.000	0.000	0.000
164	A	168	PHE	0	-0.033	-0.006	37.030	0.012	0.012	0.000	0.000	0.000	0.000
165	A	169	LYS	1	0.912	0.923	37.526	-0.148	-0.148	0.000	0.000	0.000	0.000
166	A	170	PHE	0	-0.025	-0.020	29.518	0.003	0.003	0.000	0.000	0.000	0.000
167	A	171	THR	0	0.020	0.025	32.255	-0.005	-0.005	0.000	0.000	0.000	0.000
168	A	460	LEU	0	0.014	-0.004	28.168	0.004	0.004	0.000	0.000	0.000	0.000
169	A	461	GLN	0	0.014	0.018	31.081	-0.027	-0.027	0.000	0.000	0.000	0.000
170	A	462	LYS	1	0.908	0.943	31.887	-0.166	-0.166	0.000	0.000	0.000	0.000
171	A	463	ALA	0	0.015	0.005	34.333	-0.014	-0.014	0.000	0.000	0.000	0.000
172	A	464	ALA	0	0.034	0.005	33.418	-0.010	-0.010	0.000	0.000	0.000	0.000
173	A	465	ALA	0	0.021	0.009	33.615	-0.008	-0.008	0.000	0.000	0.000	0.000
174	A	466	GLU	-1	-0.792	-0.867	35.415	0.142	0.142	0.000	0.000	0.000	0.000
175	A	467	GLY	0	0.025	0.016	38.624	-0.010	-0.010	0.000	0.000	0.000	0.000
176	A	468	LEU	0	0.024	0.003	34.123	-0.008	-0.008	0.000	0.000	0.000	0.000
177	A	469	MET	0	0.016	-0.005	34.402	-0.007	-0.007	0.000	0.000	0.000	0.000
178	A	470	SER	0	-0.027	0.004	39.226	-0.008	-0.008	0.000	0.000	0.000	0.000
179	A	471	LEU	0	-0.020	-0.002	39.640	-0.006	-0.006	0.000	0.000	0.000	0.000
180	A	472	LEU	0	-0.001	-0.001	36.022	-0.005	-0.005	0.000	0.000	0.000	0.000
181	A	473	ARG	1	0.896	0.970	40.695	-0.131	-0.131	0.000	0.000	0.000	0.000
182	A	474	GLU	-1	-0.789	-0.861	43.424	0.078	0.078	0.000	0.000	0.000	0.000
183	A	475	MET	0	-0.017	-0.018	40.297	-0.007	-0.007	0.000	0.000	0.000	0.000
184	A	476	GLY	0	0.027	0.018	43.469	-0.004	-0.004	0.000	0.000	0.000	0.000
185	A	477	LYS	1	0.826	0.893	43.999	-0.083	-0.083	0.000	0.000	0.000	0.000
186	A	478	GLY	0	0.001	-0.012	47.402	-0.005	-0.005	0.000	0.000	0.000	0.000
187	A	479	TYR	0	-0.049	-0.033	42.960	-0.005	-0.005	0.000	0.000	0.000	0.000
188	A	480	LEU	0	0.029	0.003	46.265	-0.004	-0.004	0.000	0.000	0.000	0.000
189	A	481	ALA	0	-0.030	-0.018	47.454	-0.004	-0.004	0.000	0.000	0.000	0.000
190	A	482	LEU	0	-0.002	0.002	47.946	-0.004	-0.004	0.000	0.000	0.000	0.000
191	A	483	CYS	0	-0.032	-0.004	46.388	-0.003	-0.003	0.000	0.000	0.000	0.000
192	A	484	SER	0	-0.015	-0.005	49.168	-0.002	-0.002	0.000	0.000	0.000	0.000
193	A	485	TYR	0	0.020	0.015	51.500	0.000	0.000	0.000	0.000	0.000	0.000
194	A	486	ASN	0	-0.034	0.005	53.962	-0.004	-0.004	0.000	0.000	0.000	0.000
195	A	487	CYS	0	-0.022	-0.013	54.489	0.001	0.001	0.000	0.000	0.000	0.000
196	A	488	LYS	1	0.849	0.904	55.405	-0.035	-0.035	0.000	0.000	0.000	0.000
197	A	489	GLU	-1	-0.877	-0.931	53.989	0.058	0.058	0.000	0.000	0.000	0.000
198	A	490	ALA	0	0.042	0.012	50.971	0.002	0.002	0.000	0.000	0.000	0.000
199	A	491	ILE	0	0.011	0.000	51.607	0.002	0.002	0.000	0.000	0.000	0.000
200	A	492	ASN	0	-0.016	0.022	53.479	0.000	0.000	0.000	0.000	0.000	0.000
201	A	493	ILE	0	-0.026	0.003	49.572	0.002	0.002	0.000	0.000	0.000	0.000
202	A	494	LEU	0	0.015	-0.011	46.933	0.002	0.002	0.000	0.000	0.000	0.000
203	A	495	SER	0	-0.075	-0.077	49.597	0.001	0.001	0.000	0.000	0.000	0.000
204	A	496	HIS	0	-0.061	-0.013	52.129	0.001	0.001	0.000	0.000	0.000	0.000
205	A	497	LEU	0	-0.022	0.007	45.536	0.004	0.004	0.000	0.000	0.000	0.000
206	A	498	PRO	0	0.004	-0.006	45.392	-0.003	-0.003	0.000	0.000	0.000	0.000
207	A	499	SER	0	0.066	0.018	47.328	0.001	0.001	0.000	0.000	0.000	0.000
208	A	500	HIS	0	-0.023	-0.018	43.313	-0.005	-0.005	0.000	0.000	0.000	0.000
209	A	501	HIS	0	-0.003	-0.012	39.455	-0.002	-0.002	0.000	0.000	0.000	0.000
210	A	502	TYR	0	-0.009	0.024	44.127	-0.002	-0.002	0.000	0.000	0.000	0.000
211	A	503	ASN	0	0.005	-0.026	46.576	-0.005	-0.005	0.000	0.000	0.000	0.000
212	A	504	THR	0	-0.009	0.020	40.731	-0.005	-0.005	0.000	0.000	0.000	0.000
213	A	505	GLY	0	0.083	0.035	42.646	-0.002	-0.002	0.000	0.000	0.000	0.000
214	A	506	TRP	0	0.001	-0.005	40.454	-0.003	-0.003	0.000	0.000	0.000	0.000
215	A	507	VAL	0	0.054	0.022	42.697	-0.002	-0.002	0.000	0.000	0.000	0.000
216	A	508	LEU	0	0.023	0.016	45.568	-0.003	-0.003	0.000	0.000	0.000	0.000
217	A	509	CYS	0	-0.028	0.010	45.053	-0.005	-0.005	0.000	0.000	0.000	0.000
218	A	510	GLN	0	0.017	0.031	43.567	-0.005	-0.005	0.000	0.000	0.000	0.000
219	A	511	ILE	0	0.012	0.008	47.773	-0.003	-0.003	0.000	0.000	0.000	0.000
220	A	512	GLY	0	0.008	-0.014	50.328	-0.003	-0.003	0.000	0.000	0.000	0.000
221	A	513	ARG	1	0.841	0.899	48.977	-0.037	-0.037	0.000	0.000	0.000	0.000
222	A	514	ALA	0	0.014	-0.002	51.295	-0.002	-0.002	0.000	0.000	0.000	0.000
223	A	515	TYR	0	-0.008	-0.024	53.494	-0.001	-0.001	0.000	0.000	0.000	0.000
224	A	516	PHE	0	-0.046	-0.020	53.880	-0.003	-0.003	0.000	0.000	0.000	0.000
225	A	517	GLU	-1	-0.742	-0.841	53.878	0.028	0.028	0.000	0.000	0.000	0.000
226	A	518	LEU	0	-0.016	-0.002	56.695	-0.001	-0.001	0.000	0.000	0.000	0.000
227	A	519	SER	0	-0.068	-0.027	58.888	-0.002	-0.002	0.000	0.000	0.000	0.000
228	A	520	GLU	-1	-0.817	-0.896	59.939	0.031	0.031	0.000	0.000	0.000	0.000
229	A	521	TYR	0	-0.007	-0.023	58.992	0.001	0.001	0.000	0.000	0.000	0.000
230	A	522	MET	0	0.022	0.002	58.796	0.000	0.000	0.000	0.000	0.000	0.000
231	A	523	GLN	0	0.033	0.036	57.952	-0.002	-0.002	0.000	0.000	0.000	0.000
232	A	524	ALA	0	0.031	0.007	55.204	0.002	0.002	0.000	0.000	0.000	0.000
233	A	525	GLU	-1	-0.804	-0.905	54.746	0.019	0.019	0.000	0.000	0.000	0.000
234	A	526	ARG	1	0.846	0.943	55.508	-0.029	-0.029	0.000	0.000	0.000	0.000
235	A	527	ILE	0	0.031	0.025	52.060	0.000	0.000	0.000	0.000	0.000	0.000
236	A	528	PHE	0	0.026	0.007	48.397	0.002	0.002	0.000	0.000	0.000	0.000
237	A	529	SER	0	-0.036	-0.043	50.502	-0.001	-0.001	0.000	0.000	0.000	0.000
238	A	530	GLU	-1	-0.876	-0.917	50.042	0.036	0.036	0.000	0.000	0.000	0.000
239	A	531	VAL	0	0.036	-0.032	45.376	0.001	0.001	0.000	0.000	0.000	0.000
240	A	532	ARG	1	0.830	0.881	45.242	-0.014	-0.014	0.000	0.000	0.000	0.000
241	A	533	ARG	1	0.860	0.928	46.664	-0.035	-0.035	0.000	0.000	0.000	0.000
242	A	534	ILE	0	-0.107	0.032	44.865	0.000	0.000	0.000	0.000	0.000	0.000
243	A	535	GLU	-1	-0.892	-0.954	41.258	0.057	0.057	0.000	0.000	0.000	0.000
244	A	536	ASN	0	-0.039	-0.017	42.510	-0.002	-0.002	0.000	0.000	0.000	0.000
245	A	537	TYR	0	0.058	0.014	38.148	-0.004	-0.004	0.000	0.000	0.000	0.000
246	A	538	ARG	1	0.914	0.954	39.345	-0.051	-0.051	0.000	0.000	0.000	0.000
247	A	539	VAL	0	0.031	-0.007	40.020	-0.001	-0.001	0.000	0.000	0.000	0.000
248	A	540	GLU	-1	-0.913	-0.953	38.458	0.051	0.051	0.000	0.000	0.000	0.000
249	A	541	GLY	0	0.042	0.022	41.908	0.000	0.000	0.000	0.000	0.000	0.000
250	A	542	MET	0	-0.040	-0.038	45.354	-0.002	-0.002	0.000	0.000	0.000	0.000
251	A	543	GLU	-1	-0.759	-0.814	44.648	0.025	0.025	0.000	0.000	0.000	0.000
252	A	544	ILE	0	-0.027	0.034	48.084	-0.002	-0.002	0.000	0.000	0.000	0.000
253	A	545	TYR	0	0.002	-0.004	50.107	-0.001	-0.001	0.000	0.000	0.000	0.000
254	A	546	SER	0	-0.009	-0.049	51.047	-0.002	-0.002	0.000	0.000	0.000	0.000
255	A	547	THR	0	0.066	0.022	52.871	-0.001	-0.001	0.000	0.000	0.000	0.000
256	A	548	THR	0	-0.085	-0.026	54.251	-0.001	-0.001	0.000	0.000	0.000	0.000
257	A	549	LEU	0	0.008	-0.002	54.324	-0.001	-0.001	0.000	0.000	0.000	0.000
258	A	550	TRP	0	-0.041	-0.001	57.192	0.000	0.000	0.000	0.000	0.000	0.000
259	A	551	HIS	1	0.867	0.936	58.599	-0.017	-0.017	0.000	0.000	0.000	0.000
260	A	552	LEU	0	-0.026	-0.021	59.445	0.000	0.000	0.000	0.000	0.000	0.000
261	A	553	GLN	0	-0.018	0.005	61.745	0.000	0.000	0.000	0.000	0.000	0.000
262	A	554	LYS	1	0.861	0.925	59.669	-0.016	-0.016	0.000	0.000	0.000	0.000
263	A	555	ASH	0	0.029	0.002	59.404	0.000	0.000	0.000	0.000	0.000	0.000
264	A	556	VAL	0	0.029	0.009	58.702	0.000	0.000	0.000	0.000	0.000	0.000
265	A	557	ALA	0	0.017	0.007	56.832	0.000	0.000	0.000	0.000	0.000	0.000
266	A	558	LEU	0	0.017	0.022	53.739	0.000	0.000	0.000	0.000	0.000	0.000
267	A	559	SER	0	0.017	-0.010	53.788	-0.001	-0.001	0.000	0.000	0.000	0.000
268	A	560	VAL	0	-0.005	-0.001	52.328	-0.001	-0.001	0.000	0.000	0.000	0.000
269	A	561	LEU	0	-0.019	0.009	48.604	0.000	0.000	0.000	0.000	0.000	0.000
270	A	562	SER	0	0.042	0.008	48.946	0.000	0.000	0.000	0.000	0.000	0.000
271	A	563	LYS	1	0.881	0.955	48.561	0.008	0.008	0.000	0.000	0.000	0.000
272	A	564	ASP	-1	-0.804	-0.882	46.795	0.003	0.003	0.000	0.000	0.000	0.000
273	A	565	LEU	0	-0.017	-0.008	44.487	0.001	0.001	0.000	0.000	0.000	0.000
274	A	566	THR	0	-0.065	-0.045	43.474	-0.002	-0.002	0.000	0.000	0.000	0.000
275	A	567	ASP	-1	-0.928	-0.968	43.517	-0.015	-0.015	0.000	0.000	0.000	0.000
276	A	568	MET	0	-0.092	-0.025	40.193	-0.002	-0.002	0.000	0.000	0.000	0.000
277	A	569	ASP	-1	-0.827	-0.915	37.685	-0.005	-0.005	0.000	0.000	0.000	0.000
278	A	570	LYS	1	0.905	0.952	39.745	0.027	0.027	0.000	0.000	0.000	0.000
279	A	571	ASN	0	-0.077	-0.031	35.784	-0.006	-0.006	0.000	0.000	0.000	0.000
280	A	572	SER	0	0.085	0.057	38.386	0.005	0.005	0.000	0.000	0.000	0.000
281	A	573	PRO	0	0.022	0.007	40.470	-0.004	-0.004	0.000	0.000	0.000	0.000
282	A	574	GLU	-1	-0.827	-0.917	41.645	0.019	0.019	0.000	0.000	0.000	0.000
283	A	575	ALA	0	0.014	0.001	43.860	0.000	0.000	0.000	0.000	0.000	0.000
284	A	576	TRP	0	-0.092	-0.050	42.786	-0.003	-0.003	0.000	0.000	0.000	0.000
285	A	577	CYS	0	-0.073	-0.041	46.923	-0.001	-0.001	0.000	0.000	0.000	0.000
286	A	578	ALA	0	-0.012	0.007	48.842	0.000	0.000	0.000	0.000	0.000	0.000
287	A	579	ALA	0	0.058	0.021	49.678	-0.001	-0.001	0.000	0.000	0.000	0.000
288	A	580	GLY	0	-0.003	0.000	51.080	-0.001	-0.001	0.000	0.000	0.000	0.000
289	A	581	ASN	0	-0.003	-0.020	52.896	-0.001	-0.001	0.000	0.000	0.000	0.000
290	A	582	CYS	0	-0.006	-0.016	54.421	0.001	0.001	0.000	0.000	0.000	0.000
291	A	583	PHE	0	-0.001	-0.002	54.552	-0.001	-0.001	0.000	0.000	0.000	0.000
292	A	584	SER	0	0.003	0.024	57.620	-0.001	-0.001	0.000	0.000	0.000	0.000
293	A	585	LEU	0	-0.053	-0.008	59.176	0.000	0.000	0.000	0.000	0.000	0.000
294	A	586	GLN	0	-0.006	-0.008	60.484	0.000	0.000	0.000	0.000	0.000	0.000
295	A	587	ARG	1	0.876	0.940	61.473	0.000	0.000	0.000	0.000	0.000	0.000
296	A	588	GLU	-1	-0.927	-0.956	59.931	-0.010	-0.010	0.000	0.000	0.000	0.000
297	A	589	HIS	1	0.854	0.878	59.330	0.001	0.001	0.000	0.000	0.000	0.000
298	A	590	ASP	-1	-0.877	-0.921	58.528	-0.012	-0.012	0.000	0.000	0.000	0.000
299	A	591	ILE	0	-0.055	-0.028	54.787	-0.001	-0.001	0.000	0.000	0.000	0.000
300	A	592	ALA	0	0.025	0.014	54.321	-0.001	-0.001	0.000	0.000	0.000	0.000
301	A	593	ILE	0	0.024	0.026	53.765	0.001	0.001	0.000	0.000	0.000	0.000
302	A	594	LYS	1	0.915	0.957	51.902	0.020	0.020	0.000	0.000	0.000	0.000
303	A	595	PHE	0	-0.007	-0.002	49.551	-0.002	-0.002	0.000	0.000	0.000	0.000
304	A	596	PHE	0	0.070	0.024	48.731	0.001	0.001	0.000	0.000	0.000	0.000
305	A	597	GLN	0	-0.024	-0.020	48.795	0.002	0.002	0.000	0.000	0.000	0.000
306	A	598	ARG	1	0.928	0.970	43.135	0.027	0.027	0.000	0.000	0.000	0.000
307	A	599	ALA	0	0.007	0.011	44.333	0.000	0.000	0.000	0.000	0.000	0.000
308	A	600	ILE	0	-0.019	0.008	43.989	0.002	0.002	0.000	0.000	0.000	0.000
309	A	601	GLN	0	-0.061	-0.047	43.011	-0.001	-0.001	0.000	0.000	0.000	0.000
310	A	602	VAL	0	-0.052	-0.022	39.853	-0.003	-0.003	0.000	0.000	0.000	0.000
311	A	603	ASP	-1	-0.810	-0.907	38.885	0.018	0.018	0.000	0.000	0.000	0.000
312	A	604	PRO	0	0.001	0.028	39.330	0.002	0.002	0.000	0.000	0.000	0.000
313	A	605	ASN	0	-0.053	-0.012	38.291	0.002	0.002	0.000	0.000	0.000	0.000
314	A	606	TYR	0	0.093	-0.004	41.654	0.003	0.003	0.000	0.000	0.000	0.000
315	A	607	ALA	0	-0.008	-0.021	43.604	-0.003	-0.003	0.000	0.000	0.000	0.000
316	A	608	TYR	0	-0.011	-0.023	46.998	-0.003	-0.003	0.000	0.000	0.000	0.000
317	A	609	ALA	0	0.094	0.046	46.941	-0.002	-0.002	0.000	0.000	0.000	0.000
318	A	610	TYR	0	-0.107	-0.083	44.589	-0.004	-0.004	0.000	0.000	0.000	0.000
319	A	611	THR	0	-0.035	-0.061	50.460	-0.002	-0.002	0.000	0.000	0.000	0.000
320	A	612	LEU	0	-0.043	-0.023	50.914	-0.001	-0.001	0.000	0.000	0.000	0.000
321	A	613	LEU	0	0.016	0.019	51.600	-0.002	-0.002	0.000	0.000	0.000	0.000
322	A	614	GLY	0	0.031	0.003	54.266	-0.001	-0.001	0.000	0.000	0.000	0.000
323	A	615	HIS	0	-0.003	-0.021	56.532	-0.001	-0.001	0.000	0.000	0.000	0.000
324	A	616	GLU	-1	-0.785	-0.886	56.796	0.000	0.000	0.000	0.000	0.000	0.000
325	A	617	PHE	0	-0.016	-0.015	55.099	-0.001	-0.001	0.000	0.000	0.000	0.000
326	A	618	VAL	0	-0.057	-0.019	60.137	0.000	0.000	0.000	0.000	0.000	0.000
327	A	619	LEU	0	-0.066	-0.041	62.345	0.000	0.000	0.000	0.000	0.000	0.000
328	A	620	THR	0	-0.041	-0.013	61.627	-0.001	-0.001	0.000	0.000	0.000	0.000
329	A	621	GLU	-1	-0.914	-0.948	64.352	-0.001	-0.001	0.000	0.000	0.000	0.000
330	A	622	GLU	-1	-0.935	-0.961	61.262	-0.009	-0.009	0.000	0.000	0.000	0.000
331	A	623	LEU	0	-0.020	-0.029	61.480	0.001	0.001	0.000	0.000	0.000	0.000
332	A	624	ASP	-1	-0.903	-0.954	61.260	-0.003	-0.003	0.000	0.000	0.000	0.000
333	A	625	LYS	1	0.969	0.988	57.594	0.012	0.012	0.000	0.000	0.000	0.000
334	A	626	ALA	0	0.023	0.006	56.984	0.001	0.001	0.000	0.000	0.000	0.000
335	A	627	LEU	0	-0.018	0.000	57.357	0.002	0.002	0.000	0.000	0.000	0.000
336	A	628	ALA	0	0.005	0.008	54.301	0.002	0.002	0.000	0.000	0.000	0.000
337	A	629	CYS	0	-0.055	-0.005	52.845	0.001	0.001	0.000	0.000	0.000	0.000
338	A	630	PHE	0	0.044	0.016	52.529	0.002	0.002	0.000	0.000	0.000	0.000
339	A	631	ARG	1	0.953	0.967	53.554	-0.004	-0.004	0.000	0.000	0.000	0.000
340	A	632	ASN	0	0.014	0.017	48.784	0.003	0.003	0.000	0.000	0.000	0.000
341	A	633	ALA	0	0.022	0.009	48.854	0.002	0.002	0.000	0.000	0.000	0.000
342	A	634	ILE	0	-0.025	-0.009	49.150	0.003	0.003	0.000	0.000	0.000	0.000
343	A	635	ARG	1	0.880	0.945	44.097	-0.006	-0.006	0.000	0.000	0.000	0.000
344	A	636	VAL	0	-0.093	-0.027	43.427	0.003	0.003	0.000	0.000	0.000	0.000
345	A	637	ASN	0	0.043	0.001	44.665	0.005	0.005	0.000	0.000	0.000	0.000
346	A	638	PRO	0	0.096	0.058	46.677	-0.002	-0.002	0.000	0.000	0.000	0.000
347	A	639	ARG	1	0.945	0.971	48.212	-0.048	-0.048	0.000	0.000	0.000	0.000
348	A	640	HIS	0	0.003	0.052	49.415	-0.002	-0.002	0.000	0.000	0.000	0.000
349	A	641	TYR	0	-0.016	-0.056	51.137	-0.005	-0.005	0.000	0.000	0.000	0.000
350	A	642	ASN	0	-0.024	-0.010	53.696	0.000	0.000	0.000	0.000	0.000	0.000
351	A	643	ALA	0	0.036	0.014	53.700	-0.002	-0.002	0.000	0.000	0.000	0.000
352	A	644	TRP	0	-0.001	0.001	53.315	-0.003	-0.003	0.000	0.000	0.000	0.000
353	A	645	TYR	0	0.042	-0.009	57.605	-0.001	-0.001	0.000	0.000	0.000	0.000
354	A	646	GLY	0	-0.003	-0.009	58.826	-0.001	-0.001	0.000	0.000	0.000	0.000
355	A	647	LEU	0	-0.031	-0.003	57.252	-0.002	-0.002	0.000	0.000	0.000	0.000
356	A	648	GLY	0	0.030	0.010	60.792	-0.001	-0.001	0.000	0.000	0.000	0.000
357	A	649	MET	0	-0.014	0.000	63.349	0.000	0.000	0.000	0.000	0.000	0.000
358	A	650	ILE	0	0.000	0.006	62.769	-0.001	-0.001	0.000	0.000	0.000	0.000
359	A	651	TYR	0	-0.013	-0.014	61.312	-0.001	-0.001	0.000	0.000	0.000	0.000
360	A	652	TYR	0	-0.002	-0.006	66.835	-0.001	-0.001	0.000	0.000	0.000	0.000
361	A	653	LYS	1	0.917	0.963	68.655	-0.004	-0.004	0.000	0.000	0.000	0.000
362	A	654	GLN	0	-0.015	-0.006	67.353	0.000	0.000	0.000	0.000	0.000	0.000
363	A	655	GLU	-1	-0.846	-0.920	71.221	0.005	0.005	0.000	0.000	0.000	0.000
364	A	656	LYS	1	0.899	0.972	68.212	-0.004	-0.004	0.000	0.000	0.000	0.000
365	A	657	PHE	0	0.074	0.012	68.847	0.001	0.001	0.000	0.000	0.000	0.000
366	A	658	SER	0	0.082	0.035	68.931	0.001	0.001	0.000	0.000	0.000	0.000
367	A	659	LEU	0	-0.013	0.004	64.980	0.001	0.001	0.000	0.000	0.000	0.000
368	A	660	ALA	0	-0.003	-0.011	64.739	0.001	0.001	0.000	0.000	0.000	0.000
369	A	661	GLU	-1	-0.792	-0.909	64.848	0.019	0.019	0.000	0.000	0.000	0.000
370	A	662	MET	0	-0.012	0.013	62.482	0.001	0.001	0.000	0.000	0.000	0.000
371	A	663	HIS	0	-0.020	-0.003	60.368	0.002	0.002	0.000	0.000	0.000	0.000
372	A	664	PHE	0	0.029	-0.001	60.460	0.001	0.001	0.000	0.000	0.000	0.000
373	A	665	GLN	0	0.039	0.024	62.059	0.000	0.000	0.000	0.000	0.000	0.000
374	A	666	LYS	1	0.942	0.992	53.227	-0.029	-0.029	0.000	0.000	0.000	0.000
375	A	667	ALA	0	-0.043	-0.056	57.371	0.002	0.002	0.000	0.000	0.000	0.000
376	A	668	LEU	0	-0.074	-0.146	57.959	0.002	0.002	0.000	0.000	0.000	0.000
377	A	669	ASP	-1	-0.919	-0.958	58.504	0.036	0.036	0.000	0.000	0.000	0.000
378	A	670	ILE	0	-0.151	-0.048	53.076	0.002	0.002	0.000	0.000	0.000	0.000
379	A	671	ASN	0	-0.009	-0.042	55.585	0.004	0.004	0.000	0.000	0.000	0.000
380	A	672	PRO	0	0.082	0.204	57.646	-0.002	-0.002	0.000	0.000	0.000	0.000
381	A	673	GLN	0	-0.010	-0.029	60.423	-0.002	-0.002	0.000	0.000	0.000	0.000
382	A	674	SER	0	0.076	0.044	59.221	0.000	0.000	0.000	0.000	0.000	0.000
383	A	675	SER	0	-0.001	-0.023	60.446	-0.001	-0.001	0.000	0.000	0.000	0.000
384	A	676	VAL	0	0.002	0.026	62.249	-0.002	-0.002	0.000	0.000	0.000	0.000
385	A	677	LEU	0	0.031	0.023	57.515	-0.002	-0.002	0.000	0.000	0.000	0.000
386	A	678	LEU	0	-0.011	-0.019	58.552	-0.002	-0.002	0.000	0.000	0.000	0.000
387	A	679	CYS	0	-0.063	-0.027	62.077	-0.002	-0.002	0.000	0.000	0.000	0.000
388	A	680	HIS	0	0.001	-0.003	63.337	-0.001	-0.001	0.000	0.000	0.000	0.000
389	A	681	ILE	0	-0.035	-0.009	59.254	-0.001	-0.001	0.000	0.000	0.000	0.000
390	A	682	GLY	0	0.046	0.024	63.365	-0.001	-0.001	0.000	0.000	0.000	0.000
391	A	683	VAL	0	-0.013	0.000	66.512	-0.001	-0.001	0.000	0.000	0.000	0.000
392	A	684	VAL	0	-0.006	0.001	63.221	-0.001	-0.001	0.000	0.000	0.000	0.000
393	A	685	GLN	0	0.022	0.003	61.781	-0.001	-0.001	0.000	0.000	0.000	0.000
394	A	686	HIS	1	0.839	0.911	66.223	-0.006	-0.006	0.000	0.000	0.000	0.000
395	A	687	ALA	0	0.001	0.023	69.327	-0.001	-0.001	0.000	0.000	0.000	0.000
396	A	688	LEU	0	-0.048	-0.008	64.374	-0.002	-0.002	0.000	0.000	0.000	0.000
397	A	697	THR	0	-0.010	-0.014	79.659	0.000	0.000	0.000	0.000	0.000	0.000
398	A	698	LEU	0	0.023	-0.004	79.017	0.000	0.000	0.000	0.000	0.000	0.000
399	A	699	ASN	0	0.019	0.008	79.389	0.000	0.000	0.000	0.000	0.000	0.000
400	A	700	LYS	1	0.909	0.940	78.255	-0.005	-0.005	0.000	0.000	0.000	0.000
401	A	701	ALA	0	0.004	0.004	75.213	0.000	0.000	0.000	0.000	0.000	0.000
402	A	702	ILE	0	0.068	0.041	76.856	0.001	0.001	0.000	0.000	0.000	0.000
403	A	703	VAL	0	0.005	-0.005	78.876	0.001	0.001	0.000	0.000	0.000	0.000
404	A	704	ILE	0	-0.067	-0.056	74.374	0.000	0.000	0.000	0.000	0.000	0.000
405	A	705	ASP	-1	-0.819	-0.948	74.142	0.014	0.014	0.000	0.000	0.000	0.000
406	A	706	PRO	0	-0.107	-0.010	76.138	0.001	0.001	0.000	0.000	0.000	0.000
407	A	707	LYS	1	0.877	0.954	75.516	-0.011	-0.011	0.000	0.000	0.000	0.000
408	A	708	ASN	0	-0.038	-0.029	71.053	0.000	0.000	0.000	0.000	0.000	0.000
409	A	709	PRO	0	0.098	0.069	70.096	-0.001	-0.001	0.000	0.000	0.000	0.000
410	A	710	LEU	0	0.031	0.007	65.470	-0.001	-0.001	0.000	0.000	0.000	0.000
411	A	711	CYS	0	-0.091	-0.031	68.642	-0.001	-0.001	0.000	0.000	0.000	0.000
412	A	712	LYS	1	0.871	0.946	70.398	-0.015	-0.015	0.000	0.000	0.000	0.000
413	A	713	PHE	0	0.003	-0.010	66.869	0.000	0.000	0.000	0.000	0.000	0.000
414	A	714	HIS	0	0.078	0.065	66.566	0.001	0.001	0.000	0.000	0.000	0.000
415	A	715	ARG	1	0.929	0.962	69.479	-0.011	-0.011	0.000	0.000	0.000	0.000
416	A	716	ALA	0	0.033	0.032	72.751	-0.001	-0.001	0.000	0.000	0.000	0.000
417	A	717	SER	0	-0.003	-0.019	68.159	0.000	0.000	0.000	0.000	0.000	0.000
418	A	718	VAL	0	-0.039	-0.019	69.790	0.000	0.000	0.000	0.000	0.000	0.000
419	A	719	LEU	0	-0.081	-0.041	70.870	-0.001	-0.001	0.000	0.000	0.000	0.000
420	A	720	PHE	0	-0.015	-0.022	68.947	0.000	0.000	0.000	0.000	0.000	0.000
421	A	721	ALA	0	-0.003	0.016	68.681	0.000	0.000	0.000	0.000	0.000	0.000
422	A	722	ASN	0	-0.056	-0.018	70.384	-0.001	-0.001	0.000	0.000	0.000	0.000
423	A	723	GLU	-1	-0.840	-0.936	73.382	0.013	0.013	0.000	0.000	0.000	0.000
424	A	724	LYS	1	0.890	0.942	76.115	-0.009	-0.009	0.000	0.000	0.000	0.000
425	A	725	TYR	0	0.049	0.019	74.149	0.001	0.001	0.000	0.000	0.000	0.000
426	A	726	LYS	1	0.968	0.983	78.334	-0.012	-0.012	0.000	0.000	0.000	0.000
427	A	727	SER	0	0.021	-0.004	79.862	0.000	0.000	0.000	0.000	0.000	0.000
428	A	728	ALA	0	0.042	0.026	75.783	0.000	0.000	0.000	0.000	0.000	0.000
429	A	729	LEU	0	0.029	0.015	77.746	0.001	0.001	0.000	0.000	0.000	0.000
430	A	730	GLN	0	-0.028	-0.004	79.556	0.000	0.000	0.000	0.000	0.000	0.000
431	A	731	GLU	-1	-0.845	-0.918	76.633	0.014	0.014	0.000	0.000	0.000	0.000
432	A	732	LEU	0	-0.008	-0.012	73.489	0.000	0.000	0.000	0.000	0.000	0.000
433	A	733	GLU	-1	-0.953	-0.968	77.445	0.018	0.018	0.000	0.000	0.000	0.000
434	A	734	GLU	-1	-0.951	-0.979	80.231	0.014	0.014	0.000	0.000	0.000	0.000
435	A	735	LEU	0	0.000	-0.007	72.787	0.000	0.000	0.000	0.000	0.000	0.000
436	A	736	LYS	1	0.939	0.978	76.382	-0.020	-0.020	0.000	0.000	0.000	0.000
437	A	737	GLN	0	-0.042	-0.022	77.433	0.001	0.001	0.000	0.000	0.000	0.000
438	A	738	ILE	0	-0.032	-0.003	75.863	0.000	0.000	0.000	0.000	0.000	0.000
439	A	739	VAL	0	-0.021	-0.018	71.521	0.001	0.001	0.000	0.000	0.000	0.000
440	A	740	PRO	0	0.006	0.017	74.622	0.000	0.000	0.000	0.000	0.000	0.000
441	A	741	LYS	1	0.943	0.950	71.021	-0.028	-0.028	0.000	0.000	0.000	0.000
442	A	742	GLU	-1	-0.823	-0.915	67.056	0.027	0.027	0.000	0.000	0.000	0.000
443	A	743	SER	0	0.065	0.025	66.768	-0.001	-0.001	0.000	0.000	0.000	0.000
444	A	744	LEU	0	-0.007	-0.003	64.328	-0.001	-0.001	0.000	0.000	0.000	0.000
445	A	745	VAL	0	0.022	0.004	67.943	-0.001	-0.001	0.000	0.000	0.000	0.000
446	A	746	TYR	0	-0.002	-0.002	71.626	-0.001	-0.001	0.000	0.000	0.000	0.000
447	A	747	PHE	0	0.015	0.006	64.982	0.000	0.000	0.000	0.000	0.000	0.000
448	A	748	LEU	0	-0.045	-0.021	69.198	0.000	0.000	0.000	0.000	0.000	0.000
449	A	749	ILE	0	0.021	0.010	71.060	-0.001	-0.001	0.000	0.000	0.000	0.000
450	A	750	GLY	0	0.037	0.023	72.233	-0.001	-0.001	0.000	0.000	0.000	0.000
451	A	751	LYS	1	0.900	0.953	66.619	-0.024	-0.024	0.000	0.000	0.000	0.000
452	A	752	VAL	0	-0.041	-0.009	71.800	-0.001	-0.001	0.000	0.000	0.000	0.000
453	A	753	TYR	0	0.016	0.008	74.899	-0.001	-0.001	0.000	0.000	0.000	0.000
454	A	754	LYS	1	0.976	0.993	69.625	-0.023	-0.023	0.000	0.000	0.000	0.000
455	A	755	LYS	1	0.845	0.924	73.012	-0.015	-0.015	0.000	0.000	0.000	0.000
456	A	756	LEU	0	-0.035	-0.014	75.118	-0.001	-0.001	0.000	0.000	0.000	0.000
457	A	757	GLY	0	0.023	0.021	78.301	-0.001	-0.001	0.000	0.000	0.000	0.000
458	A	758	GLN	0	-0.007	-0.009	79.839	0.000	0.000	0.000	0.000	0.000	0.000
459	A	759	THR	0	-0.001	0.001	77.288	0.001	0.001	0.000	0.000	0.000	0.000
460	A	760	HIS	0	0.046	0.004	77.358	0.001	0.001	0.000	0.000	0.000	0.000
461	A	761	LEU	0	0.029	0.025	79.309	0.001	0.001	0.000	0.000	0.000	0.000
462	A	762	ALA	0	-0.003	0.005	74.282	0.001	0.001	0.000	0.000	0.000	0.000
463	A	763	LEU	0	-0.012	-0.003	73.772	0.001	0.001	0.000	0.000	0.000	0.000
464	A	764	MET	0	0.044	0.028	74.218	0.001	0.001	0.000	0.000	0.000	0.000
465	A	765	ASN	0	-0.047	-0.017	74.449	0.000	0.000	0.000	0.000	0.000	0.000
466	A	766	PHE	0	0.029	-0.007	69.045	0.000	0.000	0.000	0.000	0.000	0.000
467	A	767	SER	0	-0.009	-0.036	70.201	0.001	0.001	0.000	0.000	0.000	0.000
468	A	768	TRP	0	0.078	0.034	71.087	0.001	0.001	0.000	0.000	0.000	0.000
469	A	769	ALA	0	-0.073	-0.023	69.925	0.000	0.000	0.000	0.000	0.000	0.000
470	A	770	MET	0	-0.045	-0.027	66.061	0.001	0.001	0.000	0.000	0.000	0.000
471	A	771	ASP	-1	-0.910	-0.928	67.311	0.036	0.036	0.000	0.000	0.000	0.000
472	A	772	LEU	0	-0.160	-0.054	69.641	0.000	0.000	0.000	0.000	0.000	0.000
473	A	773	ASP	-1	-0.942	-0.990	62.950	0.038	0.038	0.000	0.000	0.000	0.000
474	A	774	PRO	0	-0.065	-0.007	60.522	0.002	0.002	0.000	0.000	0.000	0.000

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