FMO DATABASE

FMODB ID: 3J4KL

Calculation Name: 1SJP-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1SJP

Chain ID: A

ChEMBL ID:

UniProt ID: P9WPE7

Base Structure: X-ray

Registration Date: 2023-09-23

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptHSide
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	446
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-6839542.221004
FMO2-HF: Nuclear repulsion	6677205.532873
FMO2-HF: Total energy	-162336.68813
FMO2-MP2: Total energy	-162819.270532

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:60:LEU)

Summations of interaction energy for fragment #1(A:60:LEU)

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.
-0.834	1.581	-0.013	-1.185	-1.216	0.004

Interaction energy analysis for fragmet #1(A:60:LEU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.008 / q_NPA : -0.009

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	62	ASP	-1	-0.847	-0.927	3.794	-2.563	-0.148	-0.013	-1.185	-1.216	0.004
4	A	63	PRO	0	0.014	-0.008	5.376	0.482	0.482	0.000	0.000	0.000	0.000
5	A	64	TYR	0	0.006	0.009	7.661	0.217	0.217	0.000	0.000	0.000	0.000
6	A	65	GLU	-1	-0.727	-0.839	8.893	-1.752	-1.752	0.000	0.000	0.000	0.000
7	A	66	LYS	1	0.795	0.894	6.981	0.496	0.496	0.000	0.000	0.000	0.000
8	A	67	ILE	0	-0.044	-0.014	9.681	0.161	0.161	0.000	0.000	0.000	0.000
9	A	68	GLY	0	0.030	0.014	12.464	0.093	0.093	0.000	0.000	0.000	0.000
10	A	69	ALA	0	0.033	0.014	11.686	0.074	0.074	0.000	0.000	0.000	0.000
11	A	70	GLU	-1	-0.901	-0.951	11.940	-0.200	-0.200	0.000	0.000	0.000	0.000
12	A	71	LEU	0	0.017	0.013	14.809	0.054	0.054	0.000	0.000	0.000	0.000
13	A	72	VAL	0	0.042	0.025	17.140	0.039	0.039	0.000	0.000	0.000	0.000
14	A	73	LYS	1	0.924	0.968	14.168	0.296	0.296	0.000	0.000	0.000	0.000
15	A	74	GLU	-1	-0.906	-0.946	19.003	-0.083	-0.083	0.000	0.000	0.000	0.000
16	A	75	VAL	0	-0.001	-0.006	21.194	0.023	0.023	0.000	0.000	0.000	0.000
17	A	76	ALA	0	0.000	-0.010	21.792	0.015	0.015	0.000	0.000	0.000	0.000
18	A	77	LYS	1	0.781	0.902	22.369	0.111	0.111	0.000	0.000	0.000	0.000
19	A	78	LYS	1	0.930	0.967	24.840	0.112	0.112	0.000	0.000	0.000	0.000
20	A	79	THR	0	0.042	0.042	27.366	0.010	0.010	0.000	0.000	0.000	0.000
21	A	88	THR	0	0.092	0.049	21.333	-0.001	-0.001	0.000	0.000	0.000	0.000
22	A	89	THR	0	0.054	0.000	21.204	-0.023	-0.023	0.000	0.000	0.000	0.000
23	A	90	ALA	0	0.051	0.031	21.943	-0.025	-0.025	0.000	0.000	0.000	0.000
24	A	91	THR	0	-0.023	-0.007	18.121	-0.025	-0.025	0.000	0.000	0.000	0.000
25	A	92	VAL	0	-0.004	0.000	16.573	-0.041	-0.041	0.000	0.000	0.000	0.000
26	A	93	LEU	0	-0.009	0.013	17.632	-0.053	-0.053	0.000	0.000	0.000	0.000
27	A	94	ALA	0	0.044	0.008	19.785	-0.031	-0.031	0.000	0.000	0.000	0.000
28	A	95	GLN	0	-0.069	-0.055	14.379	-0.017	-0.017	0.000	0.000	0.000	0.000
29	A	96	ALA	0	0.005	0.015	15.467	-0.087	-0.087	0.000	0.000	0.000	0.000
30	A	97	LEU	0	0.007	0.005	16.493	-0.033	-0.033	0.000	0.000	0.000	0.000
31	A	98	VAL	0	-0.033	-0.020	17.012	-0.002	-0.002	0.000	0.000	0.000	0.000
32	A	99	ARG	1	0.784	0.889	7.211	1.940	1.940	0.000	0.000	0.000	0.000
33	A	100	GLU	-1	-0.809	-0.903	13.889	-0.974	-0.974	0.000	0.000	0.000	0.000
34	A	101	GLY	0	0.040	0.035	16.749	0.018	0.018	0.000	0.000	0.000	0.000
35	A	102	LEU	0	-0.025	-0.007	15.221	0.020	0.020	0.000	0.000	0.000	0.000
36	A	103	ARG	1	0.800	0.871	9.112	1.485	1.485	0.000	0.000	0.000	0.000
37	A	104	ASN	0	-0.020	-0.033	16.033	0.062	0.062	0.000	0.000	0.000	0.000
38	A	105	VAL	0	-0.003	-0.013	19.612	0.033	0.033	0.000	0.000	0.000	0.000
39	A	106	ALA	0	-0.063	-0.027	17.013	0.037	0.037	0.000	0.000	0.000	0.000
40	A	107	ALA	0	-0.055	-0.020	18.477	0.020	0.020	0.000	0.000	0.000	0.000
41	A	108	GLY	0	-0.047	-0.010	20.084	0.037	0.037	0.000	0.000	0.000	0.000
42	A	109	ALA	0	0.013	0.019	23.226	0.026	0.026	0.000	0.000	0.000	0.000
43	A	110	ASN	0	0.000	-0.015	24.855	-0.009	-0.009	0.000	0.000	0.000	0.000
44	A	111	PRO	0	0.054	0.026	24.681	0.000	0.000	0.000	0.000	0.000	0.000
45	A	112	LEU	0	0.047	0.030	26.318	0.001	0.001	0.000	0.000	0.000	0.000
46	A	113	GLY	0	-0.011	-0.010	29.695	0.006	0.006	0.000	0.000	0.000	0.000
47	A	114	LEU	0	0.006	-0.002	22.029	-0.001	-0.001	0.000	0.000	0.000	0.000
48	A	115	LYS	1	0.829	0.924	26.674	0.200	0.200	0.000	0.000	0.000	0.000
49	A	116	ARG	1	0.859	0.933	27.804	0.176	0.176	0.000	0.000	0.000	0.000
50	A	117	GLY	0	0.012	0.011	28.748	0.011	0.011	0.000	0.000	0.000	0.000
51	A	118	ILE	0	-0.051	-0.022	23.615	0.001	0.001	0.000	0.000	0.000	0.000
52	A	119	GLU	-1	-0.938	-0.978	27.517	-0.176	-0.176	0.000	0.000	0.000	0.000
53	A	120	LYN	0	0.076	0.040	30.897	0.010	0.010	0.000	0.000	0.000	0.000
54	A	121	ALA	0	-0.010	0.009	28.108	0.008	0.008	0.000	0.000	0.000	0.000
55	A	122	VAL	0	0.020	-0.001	27.882	0.007	0.007	0.000	0.000	0.000	0.000
56	A	123	GLU	-1	-0.921	-0.935	30.263	-0.126	-0.126	0.000	0.000	0.000	0.000
57	A	124	LYS	1	0.840	0.924	32.488	0.135	0.135	0.000	0.000	0.000	0.000
58	A	125	VAL	0	0.011	0.005	28.556	0.007	0.007	0.000	0.000	0.000	0.000
59	A	126	THR	0	-0.083	-0.067	31.810	0.006	0.006	0.000	0.000	0.000	0.000
60	A	127	GLU	-1	-0.860	-0.926	33.781	-0.105	-0.105	0.000	0.000	0.000	0.000
61	A	128	THR	0	-0.089	-0.061	32.834	0.008	0.008	0.000	0.000	0.000	0.000
62	A	129	LEU	0	-0.063	-0.037	30.302	0.005	0.005	0.000	0.000	0.000	0.000
63	A	130	LEU	0	-0.009	-0.001	34.590	0.006	0.006	0.000	0.000	0.000	0.000
64	A	131	LYS	1	0.955	0.994	37.123	0.110	0.110	0.000	0.000	0.000	0.000
65	A	132	GLY	0	-0.060	-0.014	37.369	0.005	0.005	0.000	0.000	0.000	0.000
66	A	133	ALA	0	-0.032	-0.006	37.364	-0.001	-0.001	0.000	0.000	0.000	0.000
67	A	134	LYS	1	0.882	0.947	38.507	0.069	0.069	0.000	0.000	0.000	0.000
68	A	135	GLU	-1	-0.841	-0.929	41.016	-0.056	-0.056	0.000	0.000	0.000	0.000
69	A	136	VAL	0	-0.060	-0.025	41.331	0.003	0.003	0.000	0.000	0.000	0.000
70	A	137	GLU	-1	-0.943	-0.977	44.393	-0.043	-0.043	0.000	0.000	0.000	0.000
71	A	138	THR	0	-0.043	-0.032	48.116	0.003	0.003	0.000	0.000	0.000	0.000
72	A	139	LYS	1	0.941	0.946	48.327	0.026	0.026	0.000	0.000	0.000	0.000
73	A	140	GLU	-1	-0.878	-0.953	48.247	-0.026	-0.026	0.000	0.000	0.000	0.000
74	A	141	GLN	0	0.019	0.033	44.896	0.001	0.001	0.000	0.000	0.000	0.000
75	A	142	ILE	0	0.069	0.034	44.086	-0.001	-0.001	0.000	0.000	0.000	0.000
76	A	143	ALA	0	-0.031	-0.017	43.784	-0.001	-0.001	0.000	0.000	0.000	0.000
77	A	144	ALA	0	0.005	-0.004	42.778	0.002	0.002	0.000	0.000	0.000	0.000
78	A	145	THR	0	-0.031	-0.015	38.846	-0.002	-0.002	0.000	0.000	0.000	0.000
79	A	146	ALA	0	-0.009	-0.009	39.054	-0.001	-0.001	0.000	0.000	0.000	0.000
80	A	147	ALA	0	0.032	0.010	39.983	0.001	0.001	0.000	0.000	0.000	0.000
81	A	148	ILE	0	-0.040	0.000	34.927	0.003	0.003	0.000	0.000	0.000	0.000
82	A	149	SER	0	-0.048	-0.011	35.497	0.001	0.001	0.000	0.000	0.000	0.000
83	A	150	ALA	0	0.006	0.006	36.584	0.001	0.001	0.000	0.000	0.000	0.000
84	A	151	GLY	0	-0.042	-0.005	37.041	0.005	0.005	0.000	0.000	0.000	0.000
85	A	152	ASP	-1	-0.923	-0.973	37.832	-0.003	-0.003	0.000	0.000	0.000	0.000
86	A	153	GLN	0	-0.035	-0.023	41.588	-0.003	-0.003	0.000	0.000	0.000	0.000
87	A	154	SER	0	-0.007	0.021	44.586	-0.001	-0.001	0.000	0.000	0.000	0.000
88	A	155	ILE	0	-0.005	-0.028	42.363	-0.001	-0.001	0.000	0.000	0.000	0.000
89	A	156	GLY	0	0.032	0.021	44.125	-0.002	-0.002	0.000	0.000	0.000	0.000
90	A	157	ASP	-1	-0.860	-0.944	44.651	-0.018	-0.018	0.000	0.000	0.000	0.000
91	A	158	LEU	0	-0.032	-0.016	48.321	-0.001	-0.001	0.000	0.000	0.000	0.000
92	A	159	ILE	0	0.009	0.008	43.222	-0.001	-0.001	0.000	0.000	0.000	0.000
93	A	160	ALA	0	0.019	0.008	47.390	-0.002	-0.002	0.000	0.000	0.000	0.000
94	A	161	GLU	-1	-0.876	-0.920	48.668	-0.020	-0.020	0.000	0.000	0.000	0.000
95	A	162	ALA	0	-0.019	-0.026	49.486	0.000	0.000	0.000	0.000	0.000	0.000
96	A	163	MET	0	-0.062	-0.031	45.372	-0.001	-0.001	0.000	0.000	0.000	0.000
97	A	164	ASP	-1	-0.861	-0.887	50.221	-0.027	-0.027	0.000	0.000	0.000	0.000
98	A	165	LYS	1	0.735	0.849	53.383	0.021	0.021	0.000	0.000	0.000	0.000
99	A	166	VAL	0	-0.017	0.000	52.656	0.000	0.000	0.000	0.000	0.000	0.000
100	A	167	GLY	0	0.033	0.031	52.799	-0.001	-0.001	0.000	0.000	0.000	0.000
101	A	168	ASN	0	0.101	0.053	47.894	0.001	0.001	0.000	0.000	0.000	0.000
102	A	169	GLU	-1	-0.915	-0.958	47.301	-0.045	-0.045	0.000	0.000	0.000	0.000
103	A	170	GLY	0	-0.032	-0.014	48.820	0.000	0.000	0.000	0.000	0.000	0.000
104	A	171	VAL	0	-0.059	-0.038	49.214	-0.001	-0.001	0.000	0.000	0.000	0.000
105	A	172	ILE	0	0.033	0.007	47.283	0.002	0.002	0.000	0.000	0.000	0.000
106	A	173	THR	0	-0.037	-0.007	46.892	-0.002	-0.002	0.000	0.000	0.000	0.000
107	A	174	VAL	0	0.017	0.015	44.351	0.001	0.001	0.000	0.000	0.000	0.000
108	A	175	GLU	-1	-0.848	-0.923	47.063	-0.011	-0.011	0.000	0.000	0.000	0.000
109	A	176	GLU	-1	-0.835	-0.920	45.461	-0.004	-0.004	0.000	0.000	0.000	0.000
110	A	177	SER	0	0.007	0.003	48.961	0.000	0.000	0.000	0.000	0.000	0.000
111	A	178	ASN	0	-0.046	-0.020	50.888	0.002	0.002	0.000	0.000	0.000	0.000
112	A	179	THR	0	-0.024	-0.033	52.675	0.001	0.001	0.000	0.000	0.000	0.000
113	A	180	PHE	0	0.035	0.023	50.250	-0.001	-0.001	0.000	0.000	0.000	0.000
114	A	181	GLY	0	0.019	-0.005	50.249	0.001	0.001	0.000	0.000	0.000	0.000
115	A	182	LEU	0	-0.016	-0.002	46.946	0.000	0.000	0.000	0.000	0.000	0.000
116	A	183	GLN	0	0.003	0.016	50.584	-0.001	-0.001	0.000	0.000	0.000	0.000
117	A	184	LEU	0	0.021	0.021	51.619	-0.001	-0.001	0.000	0.000	0.000	0.000
118	A	185	GLU	-1	-0.827	-0.895	53.825	-0.011	-0.011	0.000	0.000	0.000	0.000
119	A	186	LEU	0	0.000	-0.005	54.728	-0.002	-0.002	0.000	0.000	0.000	0.000
120	A	187	THR	0	-0.004	0.014	57.498	0.001	0.001	0.000	0.000	0.000	0.000
121	A	188	GLU	-1	-0.828	-0.924	58.718	-0.018	-0.018	0.000	0.000	0.000	0.000
122	A	189	GLY	0	0.009	0.003	57.818	0.001	0.001	0.000	0.000	0.000	0.000
123	A	190	MET	0	-0.014	0.010	55.629	-0.001	-0.001	0.000	0.000	0.000	0.000
124	A	191	ARG	1	0.851	0.906	45.429	0.036	0.036	0.000	0.000	0.000	0.000
125	A	192	PHE	0	-0.017	-0.017	51.873	-0.001	-0.001	0.000	0.000	0.000	0.000
126	A	193	ASP	-1	-0.813	-0.907	46.442	-0.047	-0.047	0.000	0.000	0.000	0.000
127	A	194	LYS	1	0.838	0.907	49.010	0.042	0.042	0.000	0.000	0.000	0.000
128	A	195	GLY	0	0.038	0.058	47.891	0.002	0.002	0.000	0.000	0.000	0.000
129	A	196	TYR	0	-0.059	-0.035	44.706	0.000	0.000	0.000	0.000	0.000	0.000
130	A	197	ILE	0	-0.064	-0.027	49.142	-0.002	-0.002	0.000	0.000	0.000	0.000
131	A	198	SER	0	-0.017	-0.010	49.557	-0.001	-0.001	0.000	0.000	0.000	0.000
132	A	199	GLY	0	0.114	0.042	46.238	0.000	0.000	0.000	0.000	0.000	0.000
133	A	200	TYR	0	-0.022	-0.003	46.756	0.002	0.002	0.000	0.000	0.000	0.000
134	A	201	PHE	0	-0.004	-0.016	49.062	0.002	0.002	0.000	0.000	0.000	0.000
135	A	202	VAL	0	-0.050	-0.008	44.736	0.001	0.001	0.000	0.000	0.000	0.000
136	A	203	THR	0	-0.067	-0.057	48.173	0.001	0.001	0.000	0.000	0.000	0.000
137	A	204	ASP	-1	-0.839	-0.918	44.126	-0.008	-0.008	0.000	0.000	0.000	0.000
138	A	205	PRO	0	-0.034	-0.039	42.686	-0.002	-0.002	0.000	0.000	0.000	0.000
139	A	206	GLU	-1	-0.934	-0.949	39.769	-0.004	-0.004	0.000	0.000	0.000	0.000
140	A	207	ARG	1	0.801	0.871	39.394	0.020	0.020	0.000	0.000	0.000	0.000
141	A	208	GLN	0	-0.098	-0.033	40.659	-0.004	-0.004	0.000	0.000	0.000	0.000
142	A	209	GLU	-1	-0.794	-0.875	42.762	-0.025	-0.025	0.000	0.000	0.000	0.000
143	A	210	ALA	0	0.006	0.005	46.160	0.003	0.003	0.000	0.000	0.000	0.000
144	A	211	VAL	0	0.014	0.009	49.081	-0.001	-0.001	0.000	0.000	0.000	0.000
145	A	212	LEU	0	-0.079	-0.049	51.799	0.002	0.002	0.000	0.000	0.000	0.000
146	A	213	GLU	-1	-0.814	-0.890	55.598	-0.009	-0.009	0.000	0.000	0.000	0.000
147	A	214	ASP	-1	-0.843	-0.906	58.050	-0.008	-0.008	0.000	0.000	0.000	0.000
148	A	215	PRO	0	-0.060	-0.022	57.966	0.000	0.000	0.000	0.000	0.000	0.000
149	A	216	TYR	0	0.034	0.009	60.817	-0.001	-0.001	0.000	0.000	0.000	0.000
150	A	217	ILE	0	-0.010	-0.013	59.862	-0.001	-0.001	0.000	0.000	0.000	0.000
151	A	218	LEU	0	0.010	0.009	62.729	0.000	0.000	0.000	0.000	0.000	0.000
152	A	219	LEU	0	0.018	0.021	61.945	-0.001	-0.001	0.000	0.000	0.000	0.000
153	A	220	VAL	0	0.028	0.014	63.405	0.001	0.001	0.000	0.000	0.000	0.000
154	A	221	SER	0	-0.022	-0.013	63.456	-0.001	-0.001	0.000	0.000	0.000	0.000
155	A	222	SER	0	-0.021	-0.017	64.153	0.000	0.000	0.000	0.000	0.000	0.000
156	A	223	LYS	1	0.920	0.976	61.203	0.024	0.024	0.000	0.000	0.000	0.000
157	A	224	VAL	0	0.044	0.027	61.710	0.001	0.001	0.000	0.000	0.000	0.000
158	A	225	SER	0	0.010	-0.007	61.511	-0.001	-0.001	0.000	0.000	0.000	0.000
159	A	226	THR	0	-0.026	-0.026	63.219	0.000	0.000	0.000	0.000	0.000	0.000
160	A	227	VAL	0	0.050	0.017	64.897	0.000	0.000	0.000	0.000	0.000	0.000
161	A	228	LYS	1	0.884	0.929	67.280	0.014	0.014	0.000	0.000	0.000	0.000
162	A	229	ASP	-1	-0.791	-0.861	69.225	-0.015	-0.015	0.000	0.000	0.000	0.000
163	A	230	LEU	0	0.030	0.014	63.790	0.000	0.000	0.000	0.000	0.000	0.000
164	A	231	LEU	0	-0.029	0.009	66.643	0.000	0.000	0.000	0.000	0.000	0.000
165	A	232	PRO	0	0.064	0.027	69.344	0.001	0.001	0.000	0.000	0.000	0.000
166	A	233	LEU	0	0.003	0.015	68.221	0.000	0.000	0.000	0.000	0.000	0.000
167	A	234	LEU	0	-0.007	-0.036	64.056	0.000	0.000	0.000	0.000	0.000	0.000
168	A	235	GLU	-1	-0.921	-0.955	67.618	-0.008	-0.008	0.000	0.000	0.000	0.000
169	A	236	LYS	1	0.810	0.887	70.160	0.009	0.009	0.000	0.000	0.000	0.000
170	A	237	VAL	0	-0.015	-0.009	65.293	0.000	0.000	0.000	0.000	0.000	0.000
171	A	238	ILE	0	-0.017	-0.012	65.504	0.001	0.001	0.000	0.000	0.000	0.000
172	A	239	GLY	0	-0.034	-0.012	67.502	0.001	0.001	0.000	0.000	0.000	0.000
173	A	240	ALA	0	-0.045	-0.020	67.984	0.001	0.001	0.000	0.000	0.000	0.000
174	A	241	GLY	0	-0.035	-0.002	65.992	0.000	0.000	0.000	0.000	0.000	0.000
175	A	242	LYS	1	0.807	0.883	63.403	0.009	0.009	0.000	0.000	0.000	0.000
176	A	243	PRO	0	-0.036	-0.007	58.861	0.000	0.000	0.000	0.000	0.000	0.000
177	A	244	LEU	0	-0.002	-0.015	59.995	0.000	0.000	0.000	0.000	0.000	0.000
178	A	245	LEU	0	0.011	0.026	55.857	0.000	0.000	0.000	0.000	0.000	0.000
179	A	246	ILE	0	-0.004	0.006	58.613	0.000	0.000	0.000	0.000	0.000	0.000
180	A	247	ILE	0	-0.010	-0.001	57.479	-0.001	-0.001	0.000	0.000	0.000	0.000
181	A	248	ALA	0	0.058	0.032	59.161	0.001	0.001	0.000	0.000	0.000	0.000
182	A	249	GLU	-1	-0.878	-0.932	58.823	-0.029	-0.029	0.000	0.000	0.000	0.000
183	A	250	ASP	-1	-0.737	-0.874	55.605	-0.032	-0.032	0.000	0.000	0.000	0.000
184	A	251	VAL	0	-0.054	-0.017	56.834	0.001	0.001	0.000	0.000	0.000	0.000
185	A	252	GLU	-1	-0.873	-0.947	56.730	-0.027	-0.027	0.000	0.000	0.000	0.000
186	A	253	GLY	0	-0.017	-0.015	56.686	0.001	0.001	0.000	0.000	0.000	0.000
187	A	254	GLU	-1	-0.908	-0.953	57.681	-0.015	-0.015	0.000	0.000	0.000	0.000
188	A	255	ALA	0	0.032	0.019	60.625	0.001	0.001	0.000	0.000	0.000	0.000
189	A	256	LEU	0	0.004	0.010	53.719	0.001	0.001	0.000	0.000	0.000	0.000
190	A	257	SER	0	-0.037	-0.016	56.878	0.001	0.001	0.000	0.000	0.000	0.000
191	A	258	THR	0	0.003	0.000	57.904	0.001	0.001	0.000	0.000	0.000	0.000
192	A	259	LEU	0	0.018	0.019	58.034	0.001	0.001	0.000	0.000	0.000	0.000
193	A	260	VAL	0	0.018	-0.005	52.735	0.001	0.001	0.000	0.000	0.000	0.000
194	A	261	VAL	0	-0.014	-0.026	55.534	0.001	0.001	0.000	0.000	0.000	0.000
195	A	262	ASN	0	-0.061	-0.031	57.480	0.002	0.002	0.000	0.000	0.000	0.000
196	A	263	LYS	1	0.894	0.993	50.897	0.013	0.013	0.000	0.000	0.000	0.000
197	A	264	ILE	0	-0.060	-0.036	51.289	0.001	0.001	0.000	0.000	0.000	0.000
198	A	265	ARG	1	0.881	0.937	55.057	0.008	0.008	0.000	0.000	0.000	0.000
199	A	266	GLY	0	0.003	0.010	57.620	0.001	0.001	0.000	0.000	0.000	0.000
200	A	267	THR	0	-0.088	-0.036	58.752	0.000	0.000	0.000	0.000	0.000	0.000
201	A	268	PHE	0	0.033	-0.005	60.757	0.000	0.000	0.000	0.000	0.000	0.000
202	A	269	LYS	1	0.969	0.985	55.401	0.006	0.006	0.000	0.000	0.000	0.000
203	A	270	SER	0	0.009	0.007	57.030	0.000	0.000	0.000	0.000	0.000	0.000
204	A	271	VAL	0	0.003	-0.003	52.781	0.000	0.000	0.000	0.000	0.000	0.000
205	A	272	ALA	0	0.034	0.016	54.368	0.000	0.000	0.000	0.000	0.000	0.000
206	A	273	VAL	0	0.005	0.018	52.610	-0.001	-0.001	0.000	0.000	0.000	0.000
207	A	274	LYS	1	0.817	0.893	52.125	0.033	0.033	0.000	0.000	0.000	0.000
208	A	275	ALA	0	0.022	0.002	54.417	-0.001	-0.001	0.000	0.000	0.000	0.000
209	A	276	PRO	0	0.001	0.020	53.609	-0.001	-0.001	0.000	0.000	0.000	0.000
210	A	277	GLY	0	0.050	0.013	54.917	0.001	0.001	0.000	0.000	0.000	0.000
211	A	278	PHE	0	-0.007	-0.019	56.440	0.000	0.000	0.000	0.000	0.000	0.000
212	A	279	GLY	0	0.027	0.015	58.790	0.000	0.000	0.000	0.000	0.000	0.000
213	A	280	ASP	-1	-0.812	-0.910	62.543	-0.029	-0.029	0.000	0.000	0.000	0.000
214	A	281	ARG	1	0.863	0.919	59.980	0.034	0.034	0.000	0.000	0.000	0.000
215	A	282	ARG	1	0.867	0.933	58.649	0.031	0.031	0.000	0.000	0.000	0.000
216	A	283	LYS	1	0.845	0.906	60.788	0.025	0.025	0.000	0.000	0.000	0.000
217	A	284	ALA	0	0.003	0.014	63.040	0.001	0.001	0.000	0.000	0.000	0.000
218	A	285	MET	0	0.072	0.034	55.631	0.000	0.000	0.000	0.000	0.000	0.000
219	A	286	LEU	0	-0.014	-0.008	61.036	0.001	0.001	0.000	0.000	0.000	0.000
220	A	287	GLN	0	-0.002	0.002	62.684	0.002	0.002	0.000	0.000	0.000	0.000
221	A	288	ASP	-1	-0.733	-0.821	61.713	-0.026	-0.026	0.000	0.000	0.000	0.000
222	A	289	MET	0	0.009	-0.004	58.484	0.001	0.001	0.000	0.000	0.000	0.000
223	A	290	ALA	0	-0.002	0.009	62.357	0.001	0.001	0.000	0.000	0.000	0.000
224	A	291	ILE	0	-0.041	-0.025	65.909	0.001	0.001	0.000	0.000	0.000	0.000
225	A	292	LEU	0	-0.016	0.004	60.212	0.001	0.001	0.000	0.000	0.000	0.000
226	A	293	THR	0	-0.038	-0.039	62.807	0.001	0.001	0.000	0.000	0.000	0.000
227	A	294	GLY	0	0.033	0.014	64.716	0.001	0.001	0.000	0.000	0.000	0.000
228	A	295	GLY	0	-0.018	-0.006	67.942	0.001	0.001	0.000	0.000	0.000	0.000
229	A	296	GLN	0	-0.049	-0.023	68.451	-0.001	-0.001	0.000	0.000	0.000	0.000
230	A	297	VAL	0	-0.024	-0.013	65.987	0.000	0.000	0.000	0.000	0.000	0.000
231	A	298	ILE	0	-0.025	-0.023	67.952	0.000	0.000	0.000	0.000	0.000	0.000
232	A	299	SER	0	-0.005	-0.030	68.331	-0.001	-0.001	0.000	0.000	0.000	0.000
233	A	300	GLU	-1	-0.896	-0.964	70.725	-0.017	-0.017	0.000	0.000	0.000	0.000
234	A	301	GLU	-1	-0.915	-0.930	69.896	-0.023	-0.023	0.000	0.000	0.000	0.000
235	A	302	VAL	0	-0.026	-0.014	72.949	0.000	0.000	0.000	0.000	0.000	0.000
236	A	303	GLY	0	0.023	0.006	75.518	0.000	0.000	0.000	0.000	0.000	0.000
237	A	304	LEU	0	-0.064	-0.014	73.056	0.001	0.001	0.000	0.000	0.000	0.000
238	A	305	THR	0	0.032	0.011	73.262	-0.001	-0.001	0.000	0.000	0.000	0.000
239	A	306	LEU	0	-0.009	-0.010	67.359	0.000	0.000	0.000	0.000	0.000	0.000
240	A	307	GLU	-1	-0.899	-0.944	71.535	-0.012	-0.012	0.000	0.000	0.000	0.000
241	A	308	ASN	0	-0.103	-0.046	73.818	0.001	0.001	0.000	0.000	0.000	0.000
242	A	309	ALA	0	0.021	0.011	72.073	0.000	0.000	0.000	0.000	0.000	0.000
243	A	310	ASP	-1	-0.779	-0.870	73.621	-0.009	-0.009	0.000	0.000	0.000	0.000
244	A	311	LEU	0	0.008	-0.011	70.158	-0.001	-0.001	0.000	0.000	0.000	0.000
245	A	312	SER	0	-0.073	-0.035	71.376	-0.001	-0.001	0.000	0.000	0.000	0.000
246	A	313	LEU	0	-0.033	-0.013	71.570	-0.001	-0.001	0.000	0.000	0.000	0.000
247	A	314	LEU	0	0.006	0.021	66.407	-0.001	-0.001	0.000	0.000	0.000	0.000
248	A	315	GLY	0	0.040	0.023	66.175	0.000	0.000	0.000	0.000	0.000	0.000
249	A	316	LYS	1	0.855	0.911	64.646	0.013	0.013	0.000	0.000	0.000	0.000
250	A	317	ALA	0	0.065	0.030	60.131	-0.001	-0.001	0.000	0.000	0.000	0.000
251	A	318	ARG	1	0.817	0.908	55.393	0.014	0.014	0.000	0.000	0.000	0.000
252	A	319	LYS	1	0.857	0.898	53.350	0.011	0.011	0.000	0.000	0.000	0.000
253	A	320	VAL	0	-0.009	0.011	54.446	-0.001	-0.001	0.000	0.000	0.000	0.000
254	A	321	VAL	0	0.006	0.003	48.620	0.001	0.001	0.000	0.000	0.000	0.000
255	A	322	VAL	0	-0.030	-0.004	49.700	-0.002	-0.002	0.000	0.000	0.000	0.000
256	A	323	THR	0	0.058	0.012	44.685	0.001	0.001	0.000	0.000	0.000	0.000
257	A	324	LYS	1	0.864	0.901	39.769	0.049	0.049	0.000	0.000	0.000	0.000
258	A	325	ASP	-1	-0.860	-0.928	42.503	-0.049	-0.049	0.000	0.000	0.000	0.000
259	A	326	GLU	-1	-0.800	-0.883	45.924	-0.040	-0.040	0.000	0.000	0.000	0.000
260	A	327	THR	0	-0.007	0.002	48.188	0.003	0.003	0.000	0.000	0.000	0.000
261	A	328	THR	0	0.002	-0.002	50.083	-0.002	-0.002	0.000	0.000	0.000	0.000
262	A	329	ILE	0	-0.049	-0.030	52.673	0.002	0.002	0.000	0.000	0.000	0.000
263	A	330	VAL	0	0.003	-0.002	54.564	-0.001	-0.001	0.000	0.000	0.000	0.000
264	A	331	GLU	-1	-0.851	-0.925	57.193	-0.012	-0.012	0.000	0.000	0.000	0.000
265	A	332	GLY	0	0.006	0.006	60.795	0.001	0.001	0.000	0.000	0.000	0.000
266	A	333	ALA	0	-0.008	-0.017	63.312	0.001	0.001	0.000	0.000	0.000	0.000
267	A	334	GLY	0	-0.017	0.006	66.614	0.001	0.001	0.000	0.000	0.000	0.000
268	A	335	ASP	-1	-0.924	-0.963	68.468	-0.014	-0.014	0.000	0.000	0.000	0.000
269	A	336	THR	0	0.032	-0.007	68.516	-0.001	-0.001	0.000	0.000	0.000	0.000
270	A	337	ASP	-1	-0.906	-0.945	70.061	-0.015	-0.015	0.000	0.000	0.000	0.000
271	A	338	ALA	0	-0.003	0.004	70.832	-0.001	-0.001	0.000	0.000	0.000	0.000
272	A	339	ILE	0	0.019	0.007	65.127	-0.001	-0.001	0.000	0.000	0.000	0.000
273	A	340	ALA	0	0.014	0.017	67.307	-0.001	-0.001	0.000	0.000	0.000	0.000
274	A	341	GLY	0	-0.013	-0.008	69.201	-0.001	-0.001	0.000	0.000	0.000	0.000
275	A	342	ARG	1	0.804	0.882	65.626	0.023	0.023	0.000	0.000	0.000	0.000
276	A	343	VAL	0	0.049	0.030	64.000	-0.001	-0.001	0.000	0.000	0.000	0.000
277	A	344	ALA	0	-0.014	-0.010	66.467	-0.001	-0.001	0.000	0.000	0.000	0.000
278	A	345	GLN	0	-0.003	-0.009	69.388	-0.001	-0.001	0.000	0.000	0.000	0.000
279	A	346	ILE	0	0.017	0.016	63.101	0.000	0.000	0.000	0.000	0.000	0.000
280	A	347	ARG	1	0.972	0.979	62.928	0.025	0.025	0.000	0.000	0.000	0.000
281	A	348	GLN	0	-0.009	-0.005	66.731	-0.001	-0.001	0.000	0.000	0.000	0.000
282	A	349	GLU	-1	-0.941	-0.964	66.660	-0.028	-0.028	0.000	0.000	0.000	0.000
283	A	350	ILE	0	-0.049	-0.036	62.509	-0.001	-0.001	0.000	0.000	0.000	0.000
284	A	351	GLU	-1	-0.925	-0.963	65.791	-0.030	-0.030	0.000	0.000	0.000	0.000
285	A	352	ASN	0	-0.148	-0.079	68.456	0.001	0.001	0.000	0.000	0.000	0.000
286	A	353	SER	0	-0.040	-0.005	65.488	0.000	0.000	0.000	0.000	0.000	0.000
287	A	354	ASP	-1	-0.866	-0.952	66.114	-0.034	-0.034	0.000	0.000	0.000	0.000
288	A	355	SER	0	-0.042	-0.017	63.181	-0.002	-0.002	0.000	0.000	0.000	0.000
289	A	356	ASP	-1	-0.838	-0.902	58.435	-0.041	-0.041	0.000	0.000	0.000	0.000
290	A	357	TYR	0	0.045	0.026	55.895	0.001	0.001	0.000	0.000	0.000	0.000
291	A	358	ASP	-1	-0.857	-0.950	58.753	-0.035	-0.035	0.000	0.000	0.000	0.000
292	A	359	ARG	1	0.919	0.951	61.180	0.037	0.037	0.000	0.000	0.000	0.000
293	A	360	GLU	-1	-0.944	-0.961	54.149	-0.047	-0.047	0.000	0.000	0.000	0.000
294	A	361	LYS	1	0.789	0.890	56.851	0.037	0.037	0.000	0.000	0.000	0.000
295	A	362	LEU	0	-0.057	-0.020	58.032	0.001	0.001	0.000	0.000	0.000	0.000
296	A	363	GLN	0	0.042	0.010	57.670	0.002	0.002	0.000	0.000	0.000	0.000
297	A	364	GLU	-1	-0.859	-0.901	53.604	-0.040	-0.040	0.000	0.000	0.000	0.000
298	A	365	ARG	1	0.773	0.848	56.420	0.030	0.030	0.000	0.000	0.000	0.000
299	A	366	LEU	0	-0.026	-0.004	59.019	0.002	0.002	0.000	0.000	0.000	0.000
300	A	367	ALA	0	0.013	0.009	55.384	0.001	0.001	0.000	0.000	0.000	0.000
301	A	368	LYS	1	0.810	0.893	53.062	0.038	0.038	0.000	0.000	0.000	0.000
302	A	369	LEU	0	-0.025	-0.012	57.109	0.001	0.001	0.000	0.000	0.000	0.000
303	A	370	ALA	0	-0.058	-0.041	60.595	0.001	0.001	0.000	0.000	0.000	0.000
304	A	371	GLY	0	-0.019	0.012	56.658	0.000	0.000	0.000	0.000	0.000	0.000
305	A	372	GLY	0	0.023	0.027	57.499	0.001	0.001	0.000	0.000	0.000	0.000
306	A	373	VAL	0	-0.065	-0.050	52.486	-0.002	-0.002	0.000	0.000	0.000	0.000
307	A	374	ALA	0	0.010	0.025	51.197	0.002	0.002	0.000	0.000	0.000	0.000
308	A	375	VAL	0	-0.025	-0.029	51.191	-0.001	-0.001	0.000	0.000	0.000	0.000
309	A	376	ILE	0	0.025	0.024	46.911	0.002	0.002	0.000	0.000	0.000	0.000
310	A	377	LYS	1	0.753	0.867	49.196	0.010	0.010	0.000	0.000	0.000	0.000
311	A	378	ALA	0	0.055	0.020	45.653	0.001	0.001	0.000	0.000	0.000	0.000
312	A	379	GLY	0	-0.020	0.004	47.759	0.001	0.001	0.000	0.000	0.000	0.000
313	A	380	ALA	0	-0.023	-0.018	44.669	0.000	0.000	0.000	0.000	0.000	0.000
314	A	381	ALA	0	-0.027	-0.010	45.650	0.000	0.000	0.000	0.000	0.000	0.000
315	A	382	THR	0	-0.019	-0.011	41.827	0.000	0.000	0.000	0.000	0.000	0.000
316	A	383	GLU	-1	-0.846	-0.938	42.343	0.009	0.009	0.000	0.000	0.000	0.000
317	A	384	VAL	0	-0.023	-0.017	36.486	-0.002	-0.002	0.000	0.000	0.000	0.000
318	A	385	GLU	-1	-0.905	-0.957	38.482	0.006	0.006	0.000	0.000	0.000	0.000
319	A	386	LEU	0	0.001	0.004	40.495	-0.003	-0.003	0.000	0.000	0.000	0.000
320	A	387	LYS	1	0.869	0.925	39.364	0.002	0.002	0.000	0.000	0.000	0.000
321	A	388	GLU	-1	-0.859	-0.909	34.325	-0.010	-0.010	0.000	0.000	0.000	0.000
322	A	389	ARG	1	0.860	0.919	38.251	-0.001	-0.001	0.000	0.000	0.000	0.000
323	A	390	LYS	1	0.792	0.887	41.188	0.015	0.015	0.000	0.000	0.000	0.000
324	A	391	HIS	0	-0.019	-0.012	36.634	-0.005	-0.005	0.000	0.000	0.000	0.000
325	A	392	ARG	1	0.892	0.943	35.291	0.003	0.003	0.000	0.000	0.000	0.000
326	A	393	ILE	0	0.024	0.014	38.481	-0.004	-0.004	0.000	0.000	0.000	0.000
327	A	394	GLU	-1	-0.783	-0.866	40.189	-0.027	-0.027	0.000	0.000	0.000	0.000
328	A	395	ASP	-1	-0.812	-0.913	34.918	-0.050	-0.050	0.000	0.000	0.000	0.000
329	A	396	ALA	0	-0.030	-0.008	37.802	-0.005	-0.005	0.000	0.000	0.000	0.000
330	A	397	VAL	0	-0.012	-0.006	39.570	-0.003	-0.003	0.000	0.000	0.000	0.000
331	A	398	ARG	1	0.857	0.918	33.763	0.058	0.058	0.000	0.000	0.000	0.000
332	A	399	ASN	0	-0.044	-0.035	34.825	-0.009	-0.009	0.000	0.000	0.000	0.000
333	A	400	ALA	0	0.036	0.020	38.343	-0.003	-0.003	0.000	0.000	0.000	0.000
334	A	401	LYS	1	0.832	0.893	41.691	0.038	0.038	0.000	0.000	0.000	0.000
335	A	402	ALA	0	0.012	0.019	37.803	-0.002	-0.002	0.000	0.000	0.000	0.000
336	A	403	ALA	0	-0.075	-0.049	39.232	-0.004	-0.004	0.000	0.000	0.000	0.000
337	A	404	VAL	0	-0.008	-0.007	40.139	-0.001	-0.001	0.000	0.000	0.000	0.000
338	A	405	GLU	-1	-0.876	-0.912	41.177	-0.068	-0.068	0.000	0.000	0.000	0.000
339	A	406	GLU	-1	-0.791	-0.891	37.568	-0.093	-0.093	0.000	0.000	0.000	0.000
340	A	407	GLY	0	0.052	0.035	39.717	-0.004	-0.004	0.000	0.000	0.000	0.000
341	A	408	ILE	0	-0.052	-0.025	36.313	-0.003	-0.003	0.000	0.000	0.000	0.000
342	A	409	VAL	0	-0.019	-0.018	32.372	-0.001	-0.001	0.000	0.000	0.000	0.000
343	A	410	ALA	0	0.012	0.002	31.895	0.004	0.004	0.000	0.000	0.000	0.000
344	A	411	GLY	0	0.091	0.053	29.972	-0.009	-0.009	0.000	0.000	0.000	0.000
345	A	412	GLY	0	0.003	-0.020	26.205	-0.005	-0.005	0.000	0.000	0.000	0.000
346	A	413	GLY	0	-0.035	-0.017	24.262	-0.010	-0.010	0.000	0.000	0.000	0.000
347	A	414	VAL	0	0.009	0.006	24.510	-0.016	-0.016	0.000	0.000	0.000	0.000
348	A	415	THR	0	0.008	-0.007	27.039	-0.005	-0.005	0.000	0.000	0.000	0.000
349	A	416	LEU	0	-0.003	-0.010	24.893	-0.004	-0.004	0.000	0.000	0.000	0.000
350	A	417	LEU	0	0.059	0.031	22.297	-0.013	-0.013	0.000	0.000	0.000	0.000
351	A	418	GLN	0	-0.016	-0.005	25.090	-0.002	-0.002	0.000	0.000	0.000	0.000
352	A	419	ALA	0	0.050	0.038	27.925	0.008	0.008	0.000	0.000	0.000	0.000
353	A	420	ALA	0	0.002	0.007	25.057	0.002	0.002	0.000	0.000	0.000	0.000
354	A	421	PRO	0	0.024	0.000	27.056	-0.003	-0.003	0.000	0.000	0.000	0.000
355	A	422	THR	0	0.000	-0.004	29.382	0.008	0.008	0.000	0.000	0.000	0.000
356	A	423	LEU	0	-0.060	-0.021	26.940	0.005	0.005	0.000	0.000	0.000	0.000
357	A	424	ASP	-1	-0.893	-0.936	29.116	-0.200	-0.200	0.000	0.000	0.000	0.000
358	A	425	GLU	-1	-0.982	-0.979	31.538	-0.113	-0.113	0.000	0.000	0.000	0.000
359	A	426	LEU	0	-0.039	-0.021	31.763	0.008	0.008	0.000	0.000	0.000	0.000
360	A	427	LYS	1	0.902	0.953	32.806	0.124	0.124	0.000	0.000	0.000	0.000
361	A	428	LEU	0	0.023	0.022	30.582	0.003	0.003	0.000	0.000	0.000	0.000
362	A	429	GLU	-1	-0.888	-0.954	32.015	-0.159	-0.159	0.000	0.000	0.000	0.000
363	A	430	GLY	0	0.005	-0.004	29.815	-0.002	-0.002	0.000	0.000	0.000	0.000
364	A	431	ASP	-1	-0.846	-0.940	27.082	-0.278	-0.278	0.000	0.000	0.000	0.000
365	A	432	GLU	-1	-0.801	-0.915	27.568	-0.202	-0.202	0.000	0.000	0.000	0.000
366	A	433	ALA	0	0.000	-0.002	28.222	-0.002	-0.002	0.000	0.000	0.000	0.000
367	A	434	THR	0	-0.014	-0.005	22.592	-0.014	-0.014	0.000	0.000	0.000	0.000
368	A	435	GLY	0	0.013	0.004	23.733	-0.025	-0.025	0.000	0.000	0.000	0.000
369	A	436	ALA	0	0.044	0.000	25.089	-0.008	-0.008	0.000	0.000	0.000	0.000
370	A	437	ASN	0	-0.048	-0.048	22.887	0.008	0.008	0.000	0.000	0.000	0.000
371	A	438	ILE	0	-0.011	0.016	19.776	-0.028	-0.028	0.000	0.000	0.000	0.000
372	A	439	VAL	0	0.000	0.003	20.738	-0.020	-0.020	0.000	0.000	0.000	0.000
373	A	440	LYS	1	0.841	0.922	22.940	0.233	0.233	0.000	0.000	0.000	0.000
374	A	441	VAL	0	-0.005	0.015	16.614	0.006	0.006	0.000	0.000	0.000	0.000
375	A	442	ALA	0	-0.013	-0.025	18.939	-0.002	-0.002	0.000	0.000	0.000	0.000
376	A	443	LEU	0	-0.032	-0.009	19.949	0.014	0.014	0.000	0.000	0.000	0.000
377	A	444	GLU	-1	-0.795	-0.877	17.312	-0.361	-0.361	0.000	0.000	0.000	0.000
378	A	445	ALA	0	-0.026	-0.012	17.050	-0.002	-0.002	0.000	0.000	0.000	0.000
379	A	446	PRO	0	-0.005	-0.014	17.952	0.012	0.012	0.000	0.000	0.000	0.000
380	A	447	LEU	0	0.067	0.048	20.069	0.016	0.016	0.000	0.000	0.000	0.000
381	A	448	LYS	1	0.799	0.889	14.396	0.425	0.425	0.000	0.000	0.000	0.000
382	A	449	GLN	0	-0.032	-0.014	13.460	0.047	0.047	0.000	0.000	0.000	0.000
383	A	450	ILE	0	0.016	0.006	16.609	0.036	0.036	0.000	0.000	0.000	0.000
384	A	451	ALA	0	-0.026	-0.017	17.605	0.030	0.030	0.000	0.000	0.000	0.000
385	A	452	PHE	0	0.035	0.025	9.969	0.029	0.029	0.000	0.000	0.000	0.000
386	A	453	ASN	0	-0.112	-0.055	15.314	0.048	0.048	0.000	0.000	0.000	0.000
387	A	454	SER	0	0.026	0.015	17.204	0.016	0.016	0.000	0.000	0.000	0.000
388	A	455	GLY	0	-0.063	-0.023	15.974	0.022	0.022	0.000	0.000	0.000	0.000
389	A	456	LEU	0	-0.051	-0.021	17.024	0.022	0.022	0.000	0.000	0.000	0.000
390	A	457	GLU	-1	-0.818	-0.919	12.932	-0.268	-0.268	0.000	0.000	0.000	0.000
391	A	458	PRO	0	0.023	0.008	12.735	-0.012	-0.012	0.000	0.000	0.000	0.000
392	A	459	GLY	0	0.005	-0.011	14.105	-0.003	-0.003	0.000	0.000	0.000	0.000
393	A	460	VAL	0	-0.031	-0.018	15.554	0.020	0.020	0.000	0.000	0.000	0.000
394	A	461	VAL	0	-0.025	-0.008	18.272	0.010	0.010	0.000	0.000	0.000	0.000
395	A	462	ALA	0	-0.005	0.002	18.138	0.007	0.007	0.000	0.000	0.000	0.000
396	A	463	GLU	-1	-0.817	-0.908	19.646	-0.200	-0.200	0.000	0.000	0.000	0.000
397	A	464	LYS	1	0.833	0.928	21.676	0.059	0.059	0.000	0.000	0.000	0.000
398	A	465	VAL	0	0.003	-0.009	23.651	0.010	0.010	0.000	0.000	0.000	0.000
399	A	466	ARG	1	0.839	0.932	22.747	0.191	0.191	0.000	0.000	0.000	0.000
400	A	467	ASN	0	-0.092	-0.035	24.887	0.004	0.004	0.000	0.000	0.000	0.000
401	A	468	LEU	0	-0.041	-0.008	27.456	0.015	0.015	0.000	0.000	0.000	0.000
402	A	469	PRO	0	-0.001	-0.009	29.853	-0.006	-0.006	0.000	0.000	0.000	0.000
403	A	470	ALA	0	0.004	-0.001	32.247	-0.002	-0.002	0.000	0.000	0.000	0.000
404	A	471	GLY	0	0.017	0.015	31.840	0.006	0.006	0.000	0.000	0.000	0.000
405	A	472	HIS	0	-0.087	-0.044	31.566	0.010	0.010	0.000	0.000	0.000	0.000
406	A	473	GLY	0	0.038	-0.002	27.712	-0.012	-0.012	0.000	0.000	0.000	0.000
407	A	474	LEU	0	-0.039	-0.018	22.308	0.010	0.010	0.000	0.000	0.000	0.000
408	A	475	ASN	0	0.068	0.025	26.275	-0.007	-0.007	0.000	0.000	0.000	0.000
409	A	476	ALA	0	-0.013	-0.014	23.845	0.010	0.010	0.000	0.000	0.000	0.000
410	A	477	GLN	0	-0.013	0.012	25.379	0.005	0.005	0.000	0.000	0.000	0.000
411	A	478	THR	0	0.014	0.000	28.331	0.008	0.008	0.000	0.000	0.000	0.000
412	A	479	GLY	0	-0.011	-0.012	26.529	0.007	0.007	0.000	0.000	0.000	0.000
413	A	480	VAL	0	-0.068	-0.040	27.324	0.000	0.000	0.000	0.000	0.000	0.000
414	A	481	TYR	0	-0.008	-0.018	22.958	0.002	0.002	0.000	0.000	0.000	0.000
415	A	482	GLU	-1	-0.854	-0.918	29.732	-0.021	-0.021	0.000	0.000	0.000	0.000
416	A	483	ASP	-1	-0.827	-0.917	32.245	-0.064	-0.064	0.000	0.000	0.000	0.000
417	A	484	LEU	0	0.026	0.002	28.448	0.004	0.004	0.000	0.000	0.000	0.000
418	A	485	LEU	0	0.008	0.010	33.119	0.002	0.002	0.000	0.000	0.000	0.000
419	A	486	ALA	0	-0.027	-0.003	36.067	0.003	0.003	0.000	0.000	0.000	0.000
420	A	487	ALA	0	-0.056	-0.020	33.888	0.004	0.004	0.000	0.000	0.000	0.000
421	A	488	GLY	0	0.004	0.007	35.298	0.004	0.004	0.000	0.000	0.000	0.000
422	A	489	VAL	0	-0.046	-0.018	29.542	-0.001	-0.001	0.000	0.000	0.000	0.000
423	A	490	ALA	0	-0.003	-0.005	32.475	-0.007	-0.007	0.000	0.000	0.000	0.000
424	A	491	ASP	-1	-0.875	-0.947	29.657	-0.090	-0.090	0.000	0.000	0.000	0.000
425	A	492	PRO	0	0.037	0.014	33.058	-0.003	-0.003	0.000	0.000	0.000	0.000
426	A	493	VAL	0	0.024	0.024	33.589	-0.008	-0.008	0.000	0.000	0.000	0.000
427	A	494	LYS	1	0.847	0.932	33.709	0.067	0.067	0.000	0.000	0.000	0.000
428	A	495	VAL	0	0.004	-0.001	30.050	-0.007	-0.007	0.000	0.000	0.000	0.000
429	A	496	THR	0	-0.015	-0.006	28.512	-0.013	-0.013	0.000	0.000	0.000	0.000
430	A	497	ARG	1	0.791	0.870	29.213	0.091	0.091	0.000	0.000	0.000	0.000
431	A	498	SER	0	-0.030	-0.028	30.684	-0.009	-0.009	0.000	0.000	0.000	0.000
432	A	499	ALA	0	-0.016	-0.002	26.015	-0.011	-0.011	0.000	0.000	0.000	0.000
433	A	500	LEU	0	0.033	0.002	25.682	-0.019	-0.019	0.000	0.000	0.000	0.000
434	A	501	GLN	0	0.078	0.047	26.962	-0.009	-0.009	0.000	0.000	0.000	0.000
435	A	502	ASN	0	-0.005	-0.009	27.556	0.000	0.000	0.000	0.000	0.000	0.000
436	A	503	ALA	0	-0.013	0.000	22.934	-0.010	-0.010	0.000	0.000	0.000	0.000
437	A	504	ALA	0	0.020	-0.008	23.911	-0.025	-0.025	0.000	0.000	0.000	0.000
438	A	505	SER	0	-0.068	-0.012	26.087	-0.002	-0.002	0.000	0.000	0.000	0.000
439	A	506	ILE	0	0.009	-0.007	22.454	-0.001	-0.001	0.000	0.000	0.000	0.000
440	A	507	ALA	0	0.033	0.015	22.305	-0.010	-0.010	0.000	0.000	0.000	0.000
441	A	508	GLY	0	0.020	-0.005	23.308	-0.009	-0.009	0.000	0.000	0.000	0.000
442	A	509	LEU	0	-0.027	-0.003	25.284	0.013	0.013	0.000	0.000	0.000	0.000
443	A	510	PHE	0	-0.027	-0.024	18.841	0.003	0.003	0.000	0.000	0.000	0.000
444	A	511	LEU	0	-0.007	0.015	21.004	-0.027	-0.027	0.000	0.000	0.000	0.000
445	A	512	THR	0	-0.082	-0.057	24.269	0.023	0.023	0.000	0.000	0.000	0.000
446	A	513	THR	0	0.014	0.029	25.430	-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:60:LEU)