FMO DATABASE

FMODB ID: 983K2

Calculation Name: 2XUB-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2XUB

Chain ID: A

ChEMBL ID:

UniProt ID: Q9BUI4

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	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	436
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-7564262.567403
FMO2-HF: Nuclear repulsion	7386723.55223
FMO2-HF: Total energy	-177539.015173
FMO2-MP2: Total energy	-178047.564119

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:1:MET)

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

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.
-12.725	-15.671	15.72	0.805	-13.581	-0.017

Interaction energy analysis for fragmet #1(A:1:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.042 / q_NPA : -0.021

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	3	GLN	0	0.048	0.000	2.490	2.439	-1.063	2.429	4.454	-3.382	-0.016
4	A	4	ALA	0	-0.033	-0.006	4.655	-1.440	-1.277	0.000	-0.031	-0.132	0.000
5	A	5	GLU	-1	-0.765	-0.846	2.317	-7.552	-6.474	1.634	-0.868	-1.844	-0.006
6	A	6	ILE	0	0.026	0.013	2.218	-0.650	-0.762	4.790	-1.178	-3.500	0.003
7	A	7	LYS	1	0.798	0.884	4.756	-2.076	-1.970	0.001	-0.047	-0.060	0.000
8	A	8	LEU	0	0.021	0.018	7.347	-0.236	-0.236	0.000	0.000	0.000	0.000
9	A	9	CYS	0	-0.010	0.011	5.070	-0.131	-0.131	0.000	0.000	0.000	0.000
10	A	10	SER	0	-0.054	-0.061	7.821	-0.277	-0.277	0.000	0.000	0.000	0.000
11	A	11	LEU	0	-0.015	-0.007	10.272	-0.218	-0.218	0.000	0.000	0.000	0.000
12	A	12	LEU	0	0.018	0.021	9.609	-0.119	-0.119	0.000	0.000	0.000	0.000
13	A	13	LEU	0	0.003	-0.005	9.782	-0.098	-0.098	0.000	0.000	0.000	0.000
14	A	14	GLN	0	-0.032	-0.024	13.462	-0.168	-0.168	0.000	0.000	0.000	0.000
15	A	15	GLU	-1	-0.860	-0.913	15.941	0.299	0.299	0.000	0.000	0.000	0.000
16	A	16	HIS	0	-0.068	-0.028	15.709	-0.099	-0.099	0.000	0.000	0.000	0.000
17	A	17	PHE	0	-0.017	-0.036	14.811	-0.036	-0.036	0.000	0.000	0.000	0.000
18	A	18	GLY	0	0.008	0.027	18.230	-0.025	-0.025	0.000	0.000	0.000	0.000
19	A	19	GLU	-1	-0.937	-0.991	17.247	0.509	0.509	0.000	0.000	0.000	0.000
20	A	20	ILE	0	-0.044	-0.019	16.722	0.063	0.063	0.000	0.000	0.000	0.000
21	A	21	VAL	0	0.042	0.019	14.898	0.049	0.049	0.000	0.000	0.000	0.000
22	A	22	GLU	-1	-0.815	-0.855	11.852	1.298	1.298	0.000	0.000	0.000	0.000
23	A	23	LYS	1	0.895	0.941	11.720	-0.349	-0.349	0.000	0.000	0.000	0.000
24	A	24	ILE	0	-0.023	-0.031	12.230	0.090	0.090	0.000	0.000	0.000	0.000
25	A	25	GLY	0	0.038	0.015	10.865	0.024	0.024	0.000	0.000	0.000	0.000
26	A	26	VAL	0	0.005	0.001	7.091	0.387	0.387	0.000	0.000	0.000	0.000
27	A	27	HIS	0	-0.074	-0.050	7.288	0.426	0.426	0.000	0.000	0.000	0.000
28	A	28	LEU	0	-0.002	0.009	8.227	-0.039	-0.039	0.000	0.000	0.000	0.000
29	A	29	ILE	0	-0.045	-0.012	3.321	-0.301	0.083	0.895	-0.200	-1.078	0.000
30	A	30	ARG	1	0.884	0.944	3.601	-2.442	-1.632	0.011	-0.172	-0.650	0.000
31	A	31	THR	0	-0.059	-0.047	4.673	-0.857	-0.807	-0.001	-0.005	-0.044	0.000
32	A	32	GLY	0	0.012	0.029	7.583	-0.257	-0.257	0.000	0.000	0.000	0.000
33	A	33	SER	0	-0.028	-0.031	8.913	0.091	0.091	0.000	0.000	0.000	0.000
34	A	34	GLN	0	0.009	-0.010	11.141	-0.102	-0.102	0.000	0.000	0.000	0.000
35	A	35	PRO	0	0.010	0.002	15.002	0.031	0.031	0.000	0.000	0.000	0.000
36	A	36	LEU	0	0.042	0.018	17.832	0.023	0.023	0.000	0.000	0.000	0.000
37	A	37	ARG	1	0.938	0.952	19.318	-0.114	-0.114	0.000	0.000	0.000	0.000
38	A	38	VAL	0	0.046	0.043	15.612	-0.004	-0.004	0.000	0.000	0.000	0.000
39	A	39	ILE	0	0.070	0.055	14.434	0.012	0.012	0.000	0.000	0.000	0.000
40	A	40	ALA	0	-0.049	-0.009	16.213	0.033	0.033	0.000	0.000	0.000	0.000
41	A	41	HIS	0	-0.060	-0.050	19.407	-0.003	-0.003	0.000	0.000	0.000	0.000
42	A	42	ASP	-1	-0.858	-0.904	13.053	0.398	0.398	0.000	0.000	0.000	0.000
43	A	43	THR	0	-0.041	-0.012	13.665	0.041	0.041	0.000	0.000	0.000	0.000
44	A	44	GLY	0	0.000	0.015	16.210	0.016	0.016	0.000	0.000	0.000	0.000
45	A	45	THR	0	-0.028	-0.024	17.890	0.012	0.012	0.000	0.000	0.000	0.000
46	A	46	SER	0	0.017	-0.008	20.787	-0.030	-0.030	0.000	0.000	0.000	0.000
47	A	47	LEU	0	0.060	-0.002	22.563	0.015	0.015	0.000	0.000	0.000	0.000
48	A	48	ASP	-1	-0.823	-0.892	23.685	0.197	0.197	0.000	0.000	0.000	0.000
49	A	49	GLN	0	0.057	0.050	21.747	-0.005	-0.005	0.000	0.000	0.000	0.000
50	A	50	VAL	0	0.039	0.026	17.991	0.018	0.018	0.000	0.000	0.000	0.000
51	A	51	LYS	1	0.868	0.916	19.799	-0.169	-0.169	0.000	0.000	0.000	0.000
52	A	52	LYS	1	0.864	0.929	22.058	-0.228	-0.228	0.000	0.000	0.000	0.000
53	A	53	ALA	0	0.042	0.025	17.208	-0.003	-0.003	0.000	0.000	0.000	0.000
54	A	54	LEU	0	0.007	-0.013	15.858	0.019	0.019	0.000	0.000	0.000	0.000
55	A	55	CYS	0	-0.022	-0.005	18.330	-0.023	-0.023	0.000	0.000	0.000	0.000
56	A	56	VAL	0	0.026	0.015	18.465	-0.022	-0.022	0.000	0.000	0.000	0.000
57	A	57	LEU	0	0.056	0.027	13.295	-0.009	-0.009	0.000	0.000	0.000	0.000
58	A	58	VAL	0	-0.015	0.012	16.352	-0.021	-0.021	0.000	0.000	0.000	0.000
59	A	59	GLN	0	-0.042	-0.020	18.544	-0.032	-0.032	0.000	0.000	0.000	0.000
60	A	60	HIS	0	0.004	0.007	17.400	-0.029	-0.029	0.000	0.000	0.000	0.000
61	A	61	ASN	0	-0.058	-0.026	16.547	-0.008	-0.008	0.000	0.000	0.000	0.000
62	A	62	LEU	0	-0.002	-0.005	11.993	-0.021	-0.021	0.000	0.000	0.000	0.000
63	A	63	VAL	0	-0.047	-0.016	11.972	0.102	0.102	0.000	0.000	0.000	0.000
64	A	64	SER	0	-0.003	0.009	14.214	-0.049	-0.049	0.000	0.000	0.000	0.000
65	A	65	TYR	0	0.019	-0.013	15.761	0.047	0.047	0.000	0.000	0.000	0.000
66	A	66	GLN	0	0.042	0.024	18.371	-0.029	-0.029	0.000	0.000	0.000	0.000
67	A	67	VAL	0	-0.015	0.000	20.269	0.016	0.016	0.000	0.000	0.000	0.000
68	A	68	HIS	0	0.053	0.024	17.781	-0.031	-0.031	0.000	0.000	0.000	0.000
69	A	69	LYS	1	0.824	0.877	18.977	0.052	0.052	0.000	0.000	0.000	0.000
70	A	70	ARG	1	0.942	0.974	24.832	-0.008	-0.008	0.000	0.000	0.000	0.000
71	A	71	GLY	0	0.061	0.042	26.324	0.008	0.008	0.000	0.000	0.000	0.000
72	A	72	VAL	0	-0.053	-0.023	21.594	0.012	0.012	0.000	0.000	0.000	0.000
73	A	73	VAL	0	0.008	0.004	20.708	-0.012	-0.012	0.000	0.000	0.000	0.000
74	A	74	GLU	-1	-0.856	-0.898	16.447	0.042	0.042	0.000	0.000	0.000	0.000
75	A	75	TYR	0	-0.002	-0.019	15.314	-0.030	-0.030	0.000	0.000	0.000	0.000
76	A	76	GLU	-1	-0.845	-0.915	10.696	0.042	0.042	0.000	0.000	0.000	0.000
77	A	77	ALA	0	0.045	0.025	8.891	-0.065	-0.065	0.000	0.000	0.000	0.000
78	A	78	GLN	0	-0.036	-0.022	6.986	0.078	0.078	0.000	0.000	0.000	0.000
79	A	79	CYS	0	0.002	-0.010	2.606	-1.420	-3.472	5.963	-1.121	-2.791	0.002
80	A	80	SER	0	0.050	0.015	4.539	-0.217	-0.139	-0.001	-0.025	-0.052	0.000
81	A	81	ARG	1	0.909	0.949	6.459	-0.010	-0.010	0.000	0.000	0.000	0.000
82	A	82	VAL	0	0.022	0.016	7.429	-0.008	-0.008	0.000	0.000	0.000	0.000
83	A	83	LEU	0	0.041	0.010	4.731	-0.100	-0.049	-0.001	-0.002	-0.048	0.000
84	A	84	ARG	1	0.768	0.873	8.558	0.648	0.648	0.000	0.000	0.000	0.000
85	A	85	MET	0	-0.003	0.006	11.673	0.037	0.037	0.000	0.000	0.000	0.000
86	A	86	LEU	0	0.010	0.010	10.753	0.003	0.003	0.000	0.000	0.000	0.000
87	A	87	ARG	1	0.709	0.828	11.991	0.334	0.334	0.000	0.000	0.000	0.000
88	A	88	TYR	0	0.042	0.033	15.346	-0.014	-0.014	0.000	0.000	0.000	0.000
89	A	89	PRO	0	0.046	0.022	18.358	-0.014	-0.014	0.000	0.000	0.000	0.000
90	A	90	ARG	1	0.872	0.933	19.162	0.127	0.127	0.000	0.000	0.000	0.000
91	A	91	TYR	0	-0.029	-0.009	15.146	-0.005	-0.005	0.000	0.000	0.000	0.000
92	A	92	ILE	0	0.043	0.033	21.203	-0.005	-0.005	0.000	0.000	0.000	0.000
93	A	93	TYR	0	0.024	0.017	23.960	-0.001	-0.001	0.000	0.000	0.000	0.000
94	A	94	THR	0	-0.046	-0.053	23.151	-0.010	-0.010	0.000	0.000	0.000	0.000
95	A	95	THR	0	-0.005	-0.017	24.822	-0.006	-0.006	0.000	0.000	0.000	0.000
96	A	96	LYS	1	0.836	0.928	27.232	-0.017	-0.017	0.000	0.000	0.000	0.000
97	A	97	THR	0	-0.084	-0.046	28.670	-0.001	-0.001	0.000	0.000	0.000	0.000
98	A	98	LEU	0	-0.050	-0.018	27.578	-0.003	-0.003	0.000	0.000	0.000	0.000
99	A	99	TYR	0	-0.061	-0.045	29.505	0.000	0.000	0.000	0.000	0.000	0.000
100	A	100	SER	0	0.056	0.033	32.715	0.004	0.004	0.000	0.000	0.000	0.000
101	A	101	ASP	-1	-0.831	-0.926	32.222	0.011	0.011	0.000	0.000	0.000	0.000
102	A	102	THR	0	0.013	0.010	32.372	0.007	0.007	0.000	0.000	0.000	0.000
103	A	103	GLY	0	0.045	0.003	30.799	0.003	0.003	0.000	0.000	0.000	0.000
104	A	104	GLU	-1	-0.877	-0.934	28.011	0.020	0.020	0.000	0.000	0.000	0.000
105	A	105	LEU	0	0.036	0.013	27.467	0.007	0.007	0.000	0.000	0.000	0.000
106	A	106	ILE	0	-0.032	0.000	27.838	0.008	0.008	0.000	0.000	0.000	0.000
107	A	107	VAL	0	-0.018	-0.015	22.836	0.007	0.007	0.000	0.000	0.000	0.000
108	A	108	GLU	-1	-0.832	-0.889	23.725	0.087	0.087	0.000	0.000	0.000	0.000
109	A	109	GLU	-1	-0.775	-0.872	24.115	0.100	0.100	0.000	0.000	0.000	0.000
110	A	110	LEU	0	-0.034	-0.018	23.145	0.014	0.014	0.000	0.000	0.000	0.000
111	A	111	LEU	0	-0.069	-0.023	18.221	0.011	0.011	0.000	0.000	0.000	0.000
112	A	112	LEU	0	-0.035	-0.017	19.847	0.032	0.032	0.000	0.000	0.000	0.000
113	A	113	ASN	0	-0.066	-0.043	22.083	0.030	0.030	0.000	0.000	0.000	0.000
114	A	114	GLY	0	0.000	0.016	20.818	0.012	0.012	0.000	0.000	0.000	0.000
115	A	115	LYS	1	0.808	0.887	19.533	-0.155	-0.155	0.000	0.000	0.000	0.000
116	A	116	LEU	0	0.041	0.024	23.624	0.006	0.006	0.000	0.000	0.000	0.000
117	A	117	THR	0	-0.004	-0.002	27.304	-0.008	-0.008	0.000	0.000	0.000	0.000
118	A	118	MET	0	0.028	0.013	30.222	0.002	0.002	0.000	0.000	0.000	0.000
119	A	119	SER	0	0.024	0.011	31.963	0.002	0.002	0.000	0.000	0.000	0.000
120	A	120	ALA	0	-0.005	0.004	30.773	0.001	0.001	0.000	0.000	0.000	0.000
121	A	121	VAL	0	0.011	0.011	28.365	0.003	0.003	0.000	0.000	0.000	0.000
122	A	122	VAL	0	0.021	0.008	31.297	0.000	0.000	0.000	0.000	0.000	0.000
123	A	123	LYS	1	0.803	0.882	34.765	-0.045	-0.045	0.000	0.000	0.000	0.000
124	A	124	LYS	1	0.867	0.930	28.711	-0.094	-0.094	0.000	0.000	0.000	0.000
125	A	125	VAL	0	0.017	0.015	31.375	0.001	0.001	0.000	0.000	0.000	0.000
126	A	126	ALA	0	0.017	0.008	33.899	-0.001	-0.001	0.000	0.000	0.000	0.000
127	A	127	ASP	-1	-0.813	-0.886	36.814	0.046	0.046	0.000	0.000	0.000	0.000
128	A	128	ARG	1	0.815	0.856	28.603	-0.070	-0.070	0.000	0.000	0.000	0.000
129	A	129	LEU	0	0.000	-0.004	35.522	-0.001	-0.001	0.000	0.000	0.000	0.000
130	A	130	THR	0	-0.020	-0.031	37.849	-0.004	-0.004	0.000	0.000	0.000	0.000
131	A	131	GLU	-1	-0.983	-0.978	36.757	0.062	0.062	0.000	0.000	0.000	0.000
132	A	132	THR	0	-0.048	-0.020	36.964	0.000	0.000	0.000	0.000	0.000	0.000
133	A	133	MET	0	-0.114	-0.040	40.214	-0.003	-0.003	0.000	0.000	0.000	0.000
134	A	134	GLU	-1	-0.862	-0.920	43.489	0.024	0.024	0.000	0.000	0.000	0.000
135	A	135	ASP	-1	-0.916	-0.959	46.941	0.026	0.026	0.000	0.000	0.000	0.000
136	A	136	GLY	0	0.049	0.037	48.582	-0.003	-0.003	0.000	0.000	0.000	0.000
137	A	137	LYS	1	0.769	0.863	47.234	-0.021	-0.021	0.000	0.000	0.000	0.000
138	A	138	THR	0	-0.028	-0.022	44.943	0.000	0.000	0.000	0.000	0.000	0.000
139	A	139	MET	0	0.017	0.031	38.538	-0.003	-0.003	0.000	0.000	0.000	0.000
140	A	140	ASP	-1	-0.872	-0.937	42.431	0.009	0.009	0.000	0.000	0.000	0.000
141	A	141	TYR	0	0.013	-0.013	39.738	-0.001	-0.001	0.000	0.000	0.000	0.000
142	A	142	ALA	0	-0.011	-0.005	39.296	-0.002	-0.002	0.000	0.000	0.000	0.000
143	A	143	GLU	-1	-0.837	-0.916	39.427	-0.011	-0.011	0.000	0.000	0.000	0.000
144	A	144	VAL	0	0.016	0.017	34.714	-0.003	-0.003	0.000	0.000	0.000	0.000
145	A	145	SER	0	-0.018	-0.023	35.145	-0.001	-0.001	0.000	0.000	0.000	0.000
146	A	146	ASN	0	-0.057	-0.031	35.921	-0.004	-0.004	0.000	0.000	0.000	0.000
147	A	147	THR	0	-0.014	0.004	32.469	-0.006	-0.006	0.000	0.000	0.000	0.000
148	A	148	PHE	0	0.004	-0.007	28.727	-0.005	-0.005	0.000	0.000	0.000	0.000
149	A	149	VAL	0	-0.001	-0.006	31.412	-0.005	-0.005	0.000	0.000	0.000	0.000
150	A	150	ARG	1	0.899	0.952	33.048	0.041	0.041	0.000	0.000	0.000	0.000
151	A	151	LEU	0	0.005	0.017	27.456	-0.009	-0.009	0.000	0.000	0.000	0.000
152	A	152	ALA	0	-0.038	-0.020	28.393	-0.010	-0.010	0.000	0.000	0.000	0.000
153	A	153	ASP	-1	-0.847	-0.904	29.257	-0.054	-0.054	0.000	0.000	0.000	0.000
154	A	154	THR	0	-0.104	-0.062	29.354	-0.009	-0.009	0.000	0.000	0.000	0.000
155	A	155	HIS	0	0.023	0.014	25.221	-0.014	-0.014	0.000	0.000	0.000	0.000
156	A	156	PHE	0	0.057	0.019	23.787	-0.011	-0.011	0.000	0.000	0.000	0.000
157	A	157	VAL	0	-0.021	0.002	23.450	0.007	0.007	0.000	0.000	0.000	0.000
158	A	158	GLN	0	0.017	-0.001	20.272	-0.007	-0.007	0.000	0.000	0.000	0.000
159	A	159	ARG	1	0.885	0.930	24.259	0.022	0.022	0.000	0.000	0.000	0.000
160	A	160	CYS	0	-0.042	-0.007	22.003	-0.006	-0.006	0.000	0.000	0.000	0.000
161	A	161	PRO	0	0.004	0.008	19.691	-0.003	-0.003	0.000	0.000	0.000	0.000
162	A	162	SER	0	-0.025	-0.048	22.885	0.020	0.020	0.000	0.000	0.000	0.000
163	A	163	VAL	0	-0.057	-0.024	22.160	-0.008	-0.008	0.000	0.000	0.000	0.000
164	A	231	ASP	-1	-0.821	-0.891	26.115	0.018	0.018	0.000	0.000	0.000	0.000
165	A	232	GLY	0	0.063	0.038	25.865	0.001	0.001	0.000	0.000	0.000	0.000
166	A	233	ILE	0	-0.064	-0.032	27.910	-0.006	-0.006	0.000	0.000	0.000	0.000
167	A	234	TYR	0	0.003	0.008	25.264	0.004	0.004	0.000	0.000	0.000	0.000
168	A	235	TRP	0	-0.013	-0.006	25.435	-0.015	-0.015	0.000	0.000	0.000	0.000
169	A	236	GLN	0	0.010	-0.006	17.887	0.032	0.032	0.000	0.000	0.000	0.000
170	A	237	ALA	0	0.051	0.035	19.852	-0.016	-0.016	0.000	0.000	0.000	0.000
171	A	238	ASN	0	-0.024	-0.016	19.386	-0.015	-0.015	0.000	0.000	0.000	0.000
172	A	239	LEU	0	-0.014	-0.029	13.797	-0.012	-0.012	0.000	0.000	0.000	0.000
173	A	240	ASP	-1	-0.840	-0.873	17.244	-0.322	-0.322	0.000	0.000	0.000	0.000
174	A	241	ARG	1	0.811	0.893	17.979	0.118	0.118	0.000	0.000	0.000	0.000
175	A	242	PHE	0	-0.009	-0.009	19.198	0.000	0.000	0.000	0.000	0.000	0.000
176	A	243	HIS	0	0.021	0.010	13.250	0.022	0.022	0.000	0.000	0.000	0.000
177	A	244	GLN	0	0.019	0.011	18.627	0.000	0.000	0.000	0.000	0.000	0.000
178	A	245	HIS	0	0.048	0.029	21.622	-0.001	-0.001	0.000	0.000	0.000	0.000
179	A	246	PHE	0	-0.034	-0.032	17.745	0.006	0.006	0.000	0.000	0.000	0.000
180	A	247	ARG	1	0.823	0.902	20.524	0.255	0.255	0.000	0.000	0.000	0.000
181	A	248	ASP	-1	-0.779	-0.878	22.141	-0.189	-0.189	0.000	0.000	0.000	0.000
182	A	249	GLN	0	-0.030	-0.021	25.231	0.016	0.016	0.000	0.000	0.000	0.000
183	A	250	ALA	0	0.008	0.013	23.212	0.011	0.011	0.000	0.000	0.000	0.000
184	A	251	ILE	0	0.003	0.002	24.647	0.008	0.008	0.000	0.000	0.000	0.000
185	A	252	VAL	0	0.004	0.005	27.394	0.011	0.011	0.000	0.000	0.000	0.000
186	A	253	SER	0	-0.036	-0.016	27.862	0.010	0.010	0.000	0.000	0.000	0.000
187	A	254	ALA	0	-0.007	-0.010	28.141	0.009	0.009	0.000	0.000	0.000	0.000
188	A	255	VAL	0	-0.002	-0.007	30.198	0.006	0.006	0.000	0.000	0.000	0.000
189	A	256	ALA	0	-0.025	-0.018	33.168	0.007	0.007	0.000	0.000	0.000	0.000
190	A	257	ASN	0	-0.096	-0.045	30.654	0.005	0.005	0.000	0.000	0.000	0.000
191	A	258	ARG	1	0.918	0.975	30.463	0.126	0.126	0.000	0.000	0.000	0.000
192	A	259	MET	0	0.002	0.012	35.738	0.000	0.000	0.000	0.000	0.000	0.000
193	A	260	ASP	-1	-0.713	-0.835	38.241	-0.068	-0.068	0.000	0.000	0.000	0.000
194	A	261	GLN	0	0.029	0.008	38.341	-0.008	-0.008	0.000	0.000	0.000	0.000
195	A	262	THR	0	-0.027	-0.007	39.034	-0.002	-0.002	0.000	0.000	0.000	0.000
196	A	263	SER	0	0.001	-0.018	37.822	-0.004	-0.004	0.000	0.000	0.000	0.000
197	A	264	SER	0	-0.045	-0.017	34.286	-0.006	-0.006	0.000	0.000	0.000	0.000
198	A	265	GLU	-1	-0.797	-0.891	34.826	-0.087	-0.087	0.000	0.000	0.000	0.000
199	A	266	ILE	0	-0.007	-0.003	36.735	-0.002	-0.002	0.000	0.000	0.000	0.000
200	A	267	VAL	0	0.029	0.008	31.535	-0.005	-0.005	0.000	0.000	0.000	0.000
201	A	268	ARG	1	0.901	0.930	32.075	0.078	0.078	0.000	0.000	0.000	0.000
202	A	269	THR	0	-0.018	-0.011	32.839	-0.001	-0.001	0.000	0.000	0.000	0.000
203	A	270	MET	0	-0.013	-0.010	33.487	-0.001	-0.001	0.000	0.000	0.000	0.000
204	A	271	LEU	0	-0.041	-0.001	27.361	-0.008	-0.008	0.000	0.000	0.000	0.000
205	A	272	ARG	1	0.907	0.974	29.560	0.083	0.083	0.000	0.000	0.000	0.000
206	A	273	MET	0	-0.064	-0.023	31.725	0.001	0.001	0.000	0.000	0.000	0.000
207	A	274	SER	0	-0.017	-0.027	29.082	-0.003	-0.003	0.000	0.000	0.000	0.000
208	A	275	GLU	-1	-0.871	-0.893	27.390	-0.135	-0.135	0.000	0.000	0.000	0.000
209	A	276	ILE	0	0.009	0.001	27.018	-0.009	-0.009	0.000	0.000	0.000	0.000
210	A	277	THR	0	-0.014	0.004	28.971	-0.008	-0.008	0.000	0.000	0.000	0.000
211	A	278	THR	0	-0.070	-0.029	25.944	-0.014	-0.014	0.000	0.000	0.000	0.000
212	A	279	SER	0	0.055	0.022	20.667	0.013	0.013	0.000	0.000	0.000	0.000
213	A	280	SER	0	-0.012	-0.050	18.245	-0.005	-0.005	0.000	0.000	0.000	0.000
214	A	281	SER	0	0.019	0.011	16.893	0.011	0.011	0.000	0.000	0.000	0.000
215	A	282	ALA	0	0.011	0.023	18.893	-0.028	-0.028	0.000	0.000	0.000	0.000
216	A	283	PRO	0	-0.028	-0.034	22.121	0.003	0.003	0.000	0.000	0.000	0.000
217	A	284	PHE	0	-0.022	-0.020	23.703	0.013	0.013	0.000	0.000	0.000	0.000
218	A	285	THR	0	0.060	0.043	26.882	-0.009	-0.009	0.000	0.000	0.000	0.000
219	A	286	GLN	0	-0.009	-0.013	29.119	0.006	0.006	0.000	0.000	0.000	0.000
220	A	287	PRO	0	-0.055	-0.035	31.693	0.005	0.005	0.000	0.000	0.000	0.000
221	A	288	LEU	0	0.019	0.028	33.858	0.006	0.006	0.000	0.000	0.000	0.000
222	A	289	SER	0	-0.036	-0.060	37.457	0.003	0.003	0.000	0.000	0.000	0.000
223	A	290	SER	0	0.049	0.017	40.949	0.002	0.002	0.000	0.000	0.000	0.000
224	A	291	ASN	0	-0.026	-0.025	42.912	0.005	0.005	0.000	0.000	0.000	0.000
225	A	292	GLU	-1	-0.799	-0.868	39.167	-0.102	-0.102	0.000	0.000	0.000	0.000
226	A	293	ILE	0	0.051	0.036	37.905	0.001	0.001	0.000	0.000	0.000	0.000
227	A	294	PHE	0	-0.034	-0.030	40.399	0.003	0.003	0.000	0.000	0.000	0.000
228	A	295	ARG	1	0.907	0.953	43.476	0.072	0.072	0.000	0.000	0.000	0.000
229	A	296	SER	0	-0.033	-0.016	38.949	0.002	0.002	0.000	0.000	0.000	0.000
230	A	297	LEU	0	0.033	0.022	39.755	-0.003	-0.003	0.000	0.000	0.000	0.000
231	A	298	PRO	0	-0.049	-0.007	39.386	0.004	0.004	0.000	0.000	0.000	0.000
232	A	299	VAL	0	0.051	0.002	41.604	0.001	0.001	0.000	0.000	0.000	0.000
233	A	300	GLY	0	-0.013	0.004	44.022	0.002	0.002	0.000	0.000	0.000	0.000
234	A	301	TYR	0	-0.026	-0.017	40.680	0.002	0.002	0.000	0.000	0.000	0.000
235	A	302	ASN	0	-0.019	-0.005	45.287	0.001	0.001	0.000	0.000	0.000	0.000
236	A	303	ILE	0	-0.011	0.002	44.969	0.001	0.001	0.000	0.000	0.000	0.000
237	A	304	SER	0	0.069	0.029	47.762	-0.002	-0.002	0.000	0.000	0.000	0.000
238	A	305	LYS	1	0.845	0.903	45.698	0.074	0.074	0.000	0.000	0.000	0.000
239	A	306	GLN	0	-0.011	-0.001	48.141	-0.002	-0.002	0.000	0.000	0.000	0.000
240	A	307	VAL	0	0.040	0.020	46.623	-0.002	-0.002	0.000	0.000	0.000	0.000
241	A	308	LEU	0	0.007	0.013	41.600	-0.002	-0.002	0.000	0.000	0.000	0.000
242	A	309	ASP	-1	-0.788	-0.905	43.935	-0.083	-0.083	0.000	0.000	0.000	0.000
243	A	310	GLN	0	-0.026	0.004	45.246	-0.002	-0.002	0.000	0.000	0.000	0.000
244	A	311	TYR	0	-0.012	-0.034	41.777	0.000	0.000	0.000	0.000	0.000	0.000
245	A	312	LEU	0	-0.052	-0.024	39.184	-0.005	-0.005	0.000	0.000	0.000	0.000
246	A	313	THR	0	-0.040	-0.033	40.394	-0.005	-0.005	0.000	0.000	0.000	0.000
247	A	314	LEU	0	0.011	0.022	41.820	-0.002	-0.002	0.000	0.000	0.000	0.000
248	A	315	LEU	0	-0.049	-0.028	35.786	-0.004	-0.004	0.000	0.000	0.000	0.000
249	A	316	ALA	0	-0.071	-0.034	37.050	-0.007	-0.007	0.000	0.000	0.000	0.000
250	A	317	ASP	-1	-0.966	-0.966	37.965	-0.109	-0.109	0.000	0.000	0.000	0.000
251	A	318	ASP	-1	-0.822	-0.928	36.319	-0.109	-0.109	0.000	0.000	0.000	0.000
252	A	319	PRO	0	-0.075	-0.048	36.374	-0.008	-0.008	0.000	0.000	0.000	0.000
253	A	320	LEU	0	-0.076	-0.023	30.978	-0.009	-0.009	0.000	0.000	0.000	0.000
254	A	321	GLU	-1	-0.806	-0.897	31.468	-0.190	-0.190	0.000	0.000	0.000	0.000
255	A	322	PHE	0	0.034	0.005	28.233	-0.017	-0.017	0.000	0.000	0.000	0.000
256	A	323	VAL	0	0.010	0.011	31.250	-0.008	-0.008	0.000	0.000	0.000	0.000
257	A	324	GLY	0	0.065	0.041	34.029	0.002	0.002	0.000	0.000	0.000	0.000
258	A	325	LYS	1	0.811	0.906	35.382	0.101	0.101	0.000	0.000	0.000	0.000
259	A	326	SER	0	-0.005	-0.011	35.116	0.000	0.000	0.000	0.000	0.000	0.000
260	A	327	GLY	0	-0.012	-0.017	37.117	-0.001	-0.001	0.000	0.000	0.000	0.000
261	A	328	ASP	-1	-0.859	-0.911	40.499	-0.094	-0.094	0.000	0.000	0.000	0.000
262	A	329	SER	0	-0.010	-0.004	42.610	0.003	0.003	0.000	0.000	0.000	0.000
263	A	330	GLY	0	0.025	0.035	44.998	0.002	0.002	0.000	0.000	0.000	0.000
264	A	331	GLY	0	-0.040	-0.036	44.734	-0.001	-0.001	0.000	0.000	0.000	0.000
265	A	332	GLY	0	0.124	0.043	43.313	0.002	0.002	0.000	0.000	0.000	0.000
266	A	333	MET	0	-0.127	-0.044	38.314	0.003	0.003	0.000	0.000	0.000	0.000
267	A	334	TYR	0	0.087	0.030	36.874	-0.001	-0.001	0.000	0.000	0.000	0.000
268	A	335	VAL	0	-0.022	-0.002	31.483	-0.001	-0.001	0.000	0.000	0.000	0.000
269	A	336	ILE	0	0.063	0.019	28.419	0.004	0.004	0.000	0.000	0.000	0.000
270	A	337	ASN	0	-0.039	-0.038	28.297	-0.022	-0.022	0.000	0.000	0.000	0.000
271	A	338	LEU	0	0.026	0.016	23.731	-0.002	-0.002	0.000	0.000	0.000	0.000
272	A	339	HIS	0	-0.004	-0.013	19.964	0.022	0.022	0.000	0.000	0.000	0.000
273	A	340	LYS	1	0.784	0.896	23.441	0.185	0.185	0.000	0.000	0.000	0.000
274	A	341	ALA	0	0.034	0.016	25.706	0.003	0.003	0.000	0.000	0.000	0.000
275	A	342	LEU	0	-0.004	-0.006	19.294	0.003	0.003	0.000	0.000	0.000	0.000
276	A	343	ALA	0	-0.009	-0.006	21.929	-0.005	-0.005	0.000	0.000	0.000	0.000
277	A	344	SER	0	-0.031	-0.003	23.005	0.013	0.013	0.000	0.000	0.000	0.000
278	A	345	LEU	0	0.026	0.012	22.523	0.012	0.012	0.000	0.000	0.000	0.000
279	A	346	ALA	0	0.033	0.022	19.689	0.012	0.012	0.000	0.000	0.000	0.000
280	A	347	THR	0	-0.035	-0.035	21.133	0.024	0.024	0.000	0.000	0.000	0.000
281	A	348	ALA	0	0.000	0.018	23.994	0.021	0.021	0.000	0.000	0.000	0.000
282	A	349	THR	0	-0.003	-0.003	20.554	0.010	0.010	0.000	0.000	0.000	0.000
283	A	350	LEU	0	-0.033	-0.020	19.005	0.023	0.023	0.000	0.000	0.000	0.000
284	A	351	GLU	-1	-0.903	-0.961	22.405	-0.067	-0.067	0.000	0.000	0.000	0.000
285	A	352	SER	0	0.009	0.002	24.146	0.017	0.017	0.000	0.000	0.000	0.000
286	A	353	VAL	0	0.037	0.014	20.013	0.018	0.018	0.000	0.000	0.000	0.000
287	A	354	VAL	0	-0.031	-0.008	23.331	0.021	0.021	0.000	0.000	0.000	0.000
288	A	355	GLN	0	-0.060	-0.027	25.788	0.024	0.024	0.000	0.000	0.000	0.000
289	A	356	GLU	-1	-0.967	-0.979	23.505	-0.003	-0.003	0.000	0.000	0.000	0.000
290	A	357	ARG	1	0.791	0.876	20.489	-0.001	-0.001	0.000	0.000	0.000	0.000
291	A	358	PHE	0	-0.050	-0.043	23.692	0.011	0.011	0.000	0.000	0.000	0.000
292	A	359	GLY	0	0.031	0.031	29.159	0.002	0.002	0.000	0.000	0.000	0.000
293	A	360	SER	0	0.030	-0.022	31.558	-0.006	-0.006	0.000	0.000	0.000	0.000
294	A	361	ARG	1	0.810	0.898	33.961	0.014	0.014	0.000	0.000	0.000	0.000
295	A	362	CYS	0	0.029	0.002	29.247	-0.004	-0.004	0.000	0.000	0.000	0.000
296	A	363	ALA	0	0.045	0.031	29.739	-0.010	-0.010	0.000	0.000	0.000	0.000
297	A	364	ARG	1	0.930	0.967	30.729	0.036	0.036	0.000	0.000	0.000	0.000
298	A	365	ILE	0	0.021	-0.005	31.752	-0.007	-0.007	0.000	0.000	0.000	0.000
299	A	366	PHE	0	0.015	0.018	24.266	-0.005	-0.005	0.000	0.000	0.000	0.000
300	A	367	ARG	1	1.006	1.001	29.858	0.080	0.080	0.000	0.000	0.000	0.000
301	A	368	LEU	0	0.010	-0.005	31.353	-0.008	-0.008	0.000	0.000	0.000	0.000
302	A	369	VAL	0	-0.041	-0.021	28.732	-0.002	-0.002	0.000	0.000	0.000	0.000
303	A	370	LEU	0	-0.007	0.009	25.802	-0.011	-0.011	0.000	0.000	0.000	0.000
304	A	371	GLN	0	-0.038	0.003	29.851	-0.013	-0.013	0.000	0.000	0.000	0.000
305	A	372	LYS	1	0.923	0.973	33.322	0.094	0.094	0.000	0.000	0.000	0.000
306	A	373	LYS	1	0.928	0.939	30.504	0.158	0.158	0.000	0.000	0.000	0.000
307	A	374	HIS	0	0.051	0.038	32.217	-0.007	-0.007	0.000	0.000	0.000	0.000
308	A	375	ILE	0	0.000	-0.005	28.338	0.005	0.005	0.000	0.000	0.000	0.000
309	A	376	GLU	-1	-0.938	-0.963	32.170	-0.083	-0.083	0.000	0.000	0.000	0.000
310	A	377	GLN	0	0.035	-0.017	33.864	0.006	0.006	0.000	0.000	0.000	0.000
311	A	378	LYS	1	0.972	0.999	36.239	0.076	0.076	0.000	0.000	0.000	0.000
312	A	379	GLN	0	0.013	0.007	38.343	0.001	0.001	0.000	0.000	0.000	0.000
313	A	380	VAL	0	-0.057	-0.021	33.819	0.001	0.001	0.000	0.000	0.000	0.000
314	A	381	GLU	-1	-0.877	-0.974	37.138	-0.049	-0.049	0.000	0.000	0.000	0.000
315	A	382	ASP	-1	-0.966	-0.961	39.200	-0.057	-0.057	0.000	0.000	0.000	0.000
316	A	383	PHE	0	-0.020	-0.019	39.413	0.000	0.000	0.000	0.000	0.000	0.000
317	A	384	ALA	0	-0.053	-0.005	38.063	-0.001	-0.001	0.000	0.000	0.000	0.000
318	A	385	MET	0	-0.015	-0.008	39.334	0.001	0.001	0.000	0.000	0.000	0.000
319	A	386	ILE	0	-0.050	-0.027	37.305	0.003	0.003	0.000	0.000	0.000	0.000
320	A	387	PRO	0	0.005	0.005	40.855	-0.001	-0.001	0.000	0.000	0.000	0.000
321	A	388	ALA	0	0.139	0.076	39.696	-0.001	-0.001	0.000	0.000	0.000	0.000
322	A	389	LYS	1	0.899	0.938	38.671	0.007	0.007	0.000	0.000	0.000	0.000
323	A	390	GLU	-1	-0.802	-0.897	36.910	-0.025	-0.025	0.000	0.000	0.000	0.000
324	A	391	ALA	0	0.040	0.021	35.464	0.000	0.000	0.000	0.000	0.000	0.000
325	A	392	LYS	1	0.828	0.920	33.836	0.020	0.020	0.000	0.000	0.000	0.000
326	A	393	ASP	-1	-0.864	-0.947	32.452	-0.017	-0.017	0.000	0.000	0.000	0.000
327	A	394	MET	0	-0.016	0.013	30.805	0.004	0.004	0.000	0.000	0.000	0.000
328	A	395	LEU	0	0.050	0.018	28.929	-0.004	-0.004	0.000	0.000	0.000	0.000
329	A	396	TYR	0	0.041	0.027	27.604	-0.006	-0.006	0.000	0.000	0.000	0.000
330	A	397	LYS	1	0.898	0.957	25.781	0.015	0.015	0.000	0.000	0.000	0.000
331	A	398	MET	0	0.014	0.017	24.270	-0.003	-0.003	0.000	0.000	0.000	0.000
332	A	399	LEU	0	-0.005	0.021	23.075	-0.020	-0.020	0.000	0.000	0.000	0.000
333	A	400	SER	0	-0.042	-0.034	21.457	-0.008	-0.008	0.000	0.000	0.000	0.000
334	A	401	GLU	-1	-0.796	-0.864	19.763	0.040	0.040	0.000	0.000	0.000	0.000
335	A	402	ASN	0	-0.088	-0.040	17.090	-0.003	-0.003	0.000	0.000	0.000	0.000
336	A	403	PHE	0	0.013	0.026	19.352	-0.038	-0.038	0.000	0.000	0.000	0.000
337	A	404	MET	0	-0.001	-0.010	21.907	-0.022	-0.022	0.000	0.000	0.000	0.000
338	A	426	VAL	0	0.054	0.028	23.607	0.007	0.007	0.000	0.000	0.000	0.000
339	A	427	ASN	0	-0.079	-0.039	19.845	-0.045	-0.045	0.000	0.000	0.000	0.000
340	A	428	ILE	0	0.092	0.030	20.662	-0.015	-0.015	0.000	0.000	0.000	0.000
341	A	429	LEU	0	0.051	0.033	15.009	-0.018	-0.018	0.000	0.000	0.000	0.000
342	A	430	SER	0	-0.020	-0.008	15.640	-0.057	-0.057	0.000	0.000	0.000	0.000
343	A	431	ALA	0	0.043	0.024	15.538	-0.019	-0.019	0.000	0.000	0.000	0.000
344	A	432	ALA	0	0.038	0.019	16.342	0.022	0.022	0.000	0.000	0.000	0.000
345	A	433	ARG	1	0.958	0.959	11.995	1.059	1.059	0.000	0.000	0.000	0.000
346	A	434	MET	0	-0.011	-0.005	10.252	-0.008	-0.008	0.000	0.000	0.000	0.000
347	A	435	LEU	0	0.021	0.026	13.554	0.096	0.096	0.000	0.000	0.000	0.000
348	A	436	LEU	0	0.043	0.037	9.145	0.089	0.089	0.000	0.000	0.000	0.000
349	A	437	HIS	0	0.042	0.021	7.866	0.187	0.187	0.000	0.000	0.000	0.000
350	A	438	ARG	1	0.869	0.909	10.135	0.288	0.288	0.000	0.000	0.000	0.000
351	A	439	CYS	0	-0.022	0.007	12.475	0.105	0.105	0.000	0.000	0.000	0.000
352	A	440	TYR	0	0.037	0.006	6.722	-0.022	-0.022	0.000	0.000	0.000	0.000
353	A	441	LYS	1	0.860	0.926	10.157	-0.329	-0.329	0.000	0.000	0.000	0.000
354	A	442	SER	0	-0.049	-0.030	12.177	0.046	0.046	0.000	0.000	0.000	0.000
355	A	443	ILE	0	0.063	0.020	12.453	0.033	0.033	0.000	0.000	0.000	0.000
356	A	444	ALA	0	-0.004	0.015	11.346	0.034	0.034	0.000	0.000	0.000	0.000
357	A	445	ASN	0	-0.009	-0.014	13.426	0.046	0.046	0.000	0.000	0.000	0.000
358	A	446	LEU	0	-0.059	-0.017	16.848	-0.017	-0.017	0.000	0.000	0.000	0.000
359	A	447	ILE	0	0.081	0.042	13.485	0.003	0.003	0.000	0.000	0.000	0.000
360	A	448	GLU	-1	-0.830	-0.897	14.719	0.756	0.756	0.000	0.000	0.000	0.000
361	A	449	ARG	1	0.944	0.978	18.532	-0.243	-0.243	0.000	0.000	0.000	0.000
362	A	450	ARG	1	0.792	0.868	17.682	-0.296	-0.296	0.000	0.000	0.000	0.000
363	A	451	GLN	0	0.009	-0.005	17.210	-0.014	-0.014	0.000	0.000	0.000	0.000
364	A	452	PHE	0	-0.054	-0.027	22.019	-0.013	-0.013	0.000	0.000	0.000	0.000
365	A	453	GLU	-1	-0.846	-0.921	24.039	0.163	0.163	0.000	0.000	0.000	0.000
366	A	454	THR	0	-0.025	-0.024	24.484	-0.011	-0.011	0.000	0.000	0.000	0.000
367	A	455	LYS	1	0.920	0.964	23.655	-0.364	-0.364	0.000	0.000	0.000	0.000
368	A	456	GLU	-1	-0.931	-0.965	27.114	0.216	0.216	0.000	0.000	0.000	0.000
369	A	457	ASN	0	-0.047	-0.025	29.678	-0.028	-0.028	0.000	0.000	0.000	0.000
370	A	458	LYS	1	0.939	0.972	28.857	-0.225	-0.225	0.000	0.000	0.000	0.000
371	A	459	ARG	1	0.939	0.955	31.346	-0.158	-0.158	0.000	0.000	0.000	0.000
372	A	460	LEU	0	0.012	0.014	34.833	-0.007	-0.007	0.000	0.000	0.000	0.000
373	A	461	LEU	0	0.035	0.013	29.466	-0.008	-0.008	0.000	0.000	0.000	0.000
374	A	462	GLU	-1	-0.820	-0.892	32.985	0.168	0.168	0.000	0.000	0.000	0.000
375	A	463	LYS	1	0.752	0.859	35.013	-0.108	-0.108	0.000	0.000	0.000	0.000
376	A	464	SER	0	-0.024	-0.021	35.543	-0.008	-0.008	0.000	0.000	0.000	0.000
377	A	465	GLN	0	0.020	0.009	30.887	-0.001	-0.001	0.000	0.000	0.000	0.000
378	A	466	ARG	1	0.840	0.903	36.267	-0.143	-0.143	0.000	0.000	0.000	0.000
379	A	467	VAL	0	0.007	0.009	39.389	-0.005	-0.005	0.000	0.000	0.000	0.000
380	A	468	GLU	-1	-0.854	-0.925	36.277	0.105	0.105	0.000	0.000	0.000	0.000
381	A	469	ALA	0	-0.039	-0.024	38.846	-0.005	-0.005	0.000	0.000	0.000	0.000
382	A	470	ILE	0	-0.059	-0.033	40.596	-0.004	-0.004	0.000	0.000	0.000	0.000
383	A	471	ILE	0	-0.005	0.002	43.217	-0.005	-0.005	0.000	0.000	0.000	0.000
384	A	472	ALA	0	-0.003	0.013	41.954	-0.004	-0.004	0.000	0.000	0.000	0.000
385	A	473	SER	0	-0.055	-0.021	44.100	-0.003	-0.003	0.000	0.000	0.000	0.000
386	A	474	MET	0	-0.029	-0.004	47.227	-0.002	-0.002	0.000	0.000	0.000	0.000
387	A	483	GLN	0	0.018	-0.014	52.731	0.000	0.000	0.000	0.000	0.000	0.000
388	A	484	LEU	0	0.031	0.021	47.937	0.002	0.002	0.000	0.000	0.000	0.000
389	A	485	GLN	0	-0.082	-0.055	49.033	0.001	0.001	0.000	0.000	0.000	0.000
390	A	486	GLU	-1	-0.892	-0.952	49.813	0.063	0.063	0.000	0.000	0.000	0.000
391	A	487	ILE	0	-0.010	-0.008	45.897	0.003	0.003	0.000	0.000	0.000	0.000
392	A	488	GLU	-1	-0.843	-0.907	43.247	0.085	0.085	0.000	0.000	0.000	0.000
393	A	489	GLU	-1	-0.909	-0.946	45.536	0.063	0.063	0.000	0.000	0.000	0.000
394	A	490	MET	0	-0.019	0.013	45.042	0.001	0.001	0.000	0.000	0.000	0.000
395	A	491	ILE	0	-0.070	-0.017	39.978	0.005	0.005	0.000	0.000	0.000	0.000
396	A	492	THR	0	0.025	-0.027	43.528	-0.005	-0.005	0.000	0.000	0.000	0.000
397	A	493	ALA	0	0.042	0.011	43.677	0.002	0.002	0.000	0.000	0.000	0.000
398	A	494	PRO	0	-0.004	-0.017	43.182	0.002	0.002	0.000	0.000	0.000	0.000
399	A	495	GLU	-1	-0.772	-0.834	40.023	0.107	0.107	0.000	0.000	0.000	0.000
400	A	496	ARG	1	0.898	0.934	38.893	-0.073	-0.073	0.000	0.000	0.000	0.000
401	A	497	GLN	0	0.029	0.022	38.628	-0.002	-0.002	0.000	0.000	0.000	0.000
402	A	498	GLN	0	-0.030	-0.008	34.572	-0.005	-0.005	0.000	0.000	0.000	0.000
403	A	499	LEU	0	0.030	0.012	34.382	0.008	0.008	0.000	0.000	0.000	0.000
404	A	500	GLU	-1	-0.891	-0.941	33.974	0.081	0.081	0.000	0.000	0.000	0.000
405	A	501	THR	0	-0.083	-0.051	33.407	-0.003	-0.003	0.000	0.000	0.000	0.000
406	A	502	LEU	0	0.026	0.024	29.074	0.003	0.003	0.000	0.000	0.000	0.000
407	A	503	LYS	1	0.939	0.959	29.653	-0.083	-0.083	0.000	0.000	0.000	0.000
408	A	504	ARG	1	0.861	0.933	29.827	-0.087	-0.087	0.000	0.000	0.000	0.000
409	A	505	ASN	0	-0.039	-0.036	28.085	-0.018	-0.018	0.000	0.000	0.000	0.000
410	A	506	VAL	0	0.033	0.017	24.550	0.003	0.003	0.000	0.000	0.000	0.000
411	A	507	ASN	0	0.041	0.029	24.822	-0.008	-0.008	0.000	0.000	0.000	0.000
412	A	508	LYS	1	0.897	0.960	25.987	-0.110	-0.110	0.000	0.000	0.000	0.000
413	A	509	LEU	0	-0.033	-0.007	21.862	-0.010	-0.010	0.000	0.000	0.000	0.000
414	A	510	ASP	-1	-0.783	-0.899	21.102	0.169	0.169	0.000	0.000	0.000	0.000
415	A	511	ALA	0	-0.031	-0.018	21.198	-0.015	-0.015	0.000	0.000	0.000	0.000
416	A	512	SER	0	-0.064	-0.047	21.214	-0.021	-0.021	0.000	0.000	0.000	0.000
417	A	513	GLU	-1	-0.820	-0.902	16.119	0.226	0.226	0.000	0.000	0.000	0.000
418	A	514	ILE	0	0.009	0.013	17.075	-0.032	-0.032	0.000	0.000	0.000	0.000
419	A	515	GLN	0	-0.001	0.011	18.834	-0.045	-0.045	0.000	0.000	0.000	0.000
420	A	516	VAL	0	0.031	-0.009	14.767	-0.031	-0.031	0.000	0.000	0.000	0.000
421	A	517	ASP	-1	-0.757	-0.866	13.224	-0.270	-0.270	0.000	0.000	0.000	0.000
422	A	518	GLU	-1	-0.860	-0.902	15.426	-0.153	-0.153	0.000	0.000	0.000	0.000
423	A	519	THR	0	-0.037	-0.017	16.842	-0.038	-0.038	0.000	0.000	0.000	0.000
424	A	520	ILE	0	-0.045	-0.020	10.710	-0.076	-0.076	0.000	0.000	0.000	0.000
425	A	521	PHE	0	0.004	0.014	13.290	-0.107	-0.107	0.000	0.000	0.000	0.000
426	A	522	LEU	0	0.012	0.021	14.983	-0.061	-0.061	0.000	0.000	0.000	0.000
427	A	523	LEU	0	-0.017	-0.006	13.808	-0.039	-0.039	0.000	0.000	0.000	0.000
428	A	524	GLU	-1	-0.717	-0.854	9.166	-0.902	-0.902	0.000	0.000	0.000	0.000
429	A	525	SER	0	0.030	0.010	12.369	-0.045	-0.045	0.000	0.000	0.000	0.000
430	A	526	TYR	0	0.011	0.002	15.650	-0.009	-0.009	0.000	0.000	0.000	0.000
431	A	527	ILE	0	-0.049	-0.024	11.132	-0.009	-0.009	0.000	0.000	0.000	0.000
432	A	528	GLU	-1	-0.937	-0.981	12.233	-0.796	-0.796	0.000	0.000	0.000	0.000
433	A	529	CYS	0	-0.013	0.020	13.850	0.065	0.065	0.000	0.000	0.000	0.000
434	A	530	THR	0	-0.110	-0.067	16.624	0.080	0.080	0.000	0.000	0.000	0.000
435	A	531	MET	0	-0.069	-0.025	11.366	-0.058	-0.058	0.000	0.000	0.000	0.000
436	A	532	LYS	1	0.887	0.956	16.598	0.444	0.444	0.000	0.000	0.000	0.000

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