FMO DATABASE

FMODB ID: KG7V3

Calculation Name: 2DX1-A-Xray372

Preferred Name: APC/Asef

Target Type: PROTEIN COMPLEX

Ligand Name:

ligand 3-letter code:

PDB ID: 2DX1

Chain ID: A

ChEMBL ID: CHEMBL4296093

UniProt ID: Q9NR80

Base Structure: X-ray

Registration Date: 2023-09-20

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	391
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-6871145.294393
FMO2-HF: Nuclear repulsion	6707865.756868
FMO2-HF: Total energy	-163279.537525
FMO2-MP2: Total energy	-163751.584301

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:114:LEU)

Summations of interaction energy for fragment #1(A:114: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.
-4.671	-1.282	2.793	-1.898	-4.284	-0.004

Interaction energy analysis for fragmet #1(A:114:LEU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.030 / q_NPA : -0.006

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	116	ILE	0	0.018	0.003	2.476	-2.545	-0.981	2.441	-1.115	-2.889	0.002
4	A	117	ASN	0	-0.012	-0.009	2.587	-1.629	0.196	0.352	-0.783	-1.395	-0.006
5	A	118	GLU	-1	-0.903	-0.942	5.548	0.082	0.082	0.000	0.000	0.000	0.000
6	A	119	LEU	0	0.009	0.039	7.882	0.123	0.123	0.000	0.000	0.000	0.000
7	A	120	ILE	0	0.017	0.003	8.220	-0.005	-0.005	0.000	0.000	0.000	0.000
8	A	121	SER	0	-0.107	-0.066	10.351	-0.038	-0.038	0.000	0.000	0.000	0.000
9	A	122	ASP	-1	-0.917	-0.962	12.214	0.057	0.057	0.000	0.000	0.000	0.000
10	A	123	GLY	0	-0.047	-0.020	13.708	0.018	0.018	0.000	0.000	0.000	0.000
11	A	124	SER	0	-0.072	-0.033	12.392	0.038	0.038	0.000	0.000	0.000	0.000
12	A	125	VAL	0	0.002	-0.003	13.393	-0.015	-0.015	0.000	0.000	0.000	0.000
13	A	126	VAL	0	0.004	0.014	8.489	0.104	0.104	0.000	0.000	0.000	0.000
14	A	127	CYS	0	-0.037	-0.020	11.862	-0.124	-0.124	0.000	0.000	0.000	0.000
15	A	128	ALA	0	0.008	-0.006	10.790	0.175	0.175	0.000	0.000	0.000	0.000
16	A	129	GLU	-1	-0.971	-0.986	12.404	0.263	0.263	0.000	0.000	0.000	0.000
17	A	130	ALA	0	0.041	0.043	14.134	0.018	0.018	0.000	0.000	0.000	0.000
18	A	131	LEU	0	-0.036	-0.019	13.231	0.014	0.014	0.000	0.000	0.000	0.000
19	A	132	TRP	0	-0.030	-0.028	16.123	-0.017	-0.017	0.000	0.000	0.000	0.000
20	A	133	ASP	-1	-0.799	-0.899	18.957	0.054	0.054	0.000	0.000	0.000	0.000
21	A	134	HIS	0	-0.083	-0.058	18.651	-0.023	-0.023	0.000	0.000	0.000	0.000
22	A	135	VAL	0	0.010	-0.005	20.702	0.004	0.004	0.000	0.000	0.000	0.000
23	A	136	THR	0	-0.021	-0.064	22.469	-0.009	-0.009	0.000	0.000	0.000	0.000
24	A	137	MET	0	-0.010	0.003	24.893	0.011	0.011	0.000	0.000	0.000	0.000
25	A	138	ASP	-1	-0.811	-0.883	23.706	-0.100	-0.100	0.000	0.000	0.000	0.000
26	A	139	ASP	-1	-0.964	-1.001	24.599	-0.066	-0.066	0.000	0.000	0.000	0.000
27	A	140	GLN	0	-0.089	-0.045	22.061	-0.006	-0.006	0.000	0.000	0.000	0.000
28	A	141	GLU	-1	-0.892	-0.903	19.971	-0.131	-0.131	0.000	0.000	0.000	0.000
29	A	142	LEU	0	-0.044	-0.005	17.349	0.018	0.018	0.000	0.000	0.000	0.000
30	A	143	GLY	0	-0.002	0.019	19.761	-0.003	-0.003	0.000	0.000	0.000	0.000
31	A	144	PHE	0	-0.057	-0.042	16.036	0.014	0.014	0.000	0.000	0.000	0.000
32	A	145	LYS	1	0.859	0.913	21.557	-0.074	-0.074	0.000	0.000	0.000	0.000
33	A	146	ALA	0	0.006	-0.011	19.897	0.012	0.012	0.000	0.000	0.000	0.000
34	A	147	GLY	0	-0.059	-0.046	19.224	-0.004	-0.004	0.000	0.000	0.000	0.000
35	A	148	ASP	-1	-0.840	-0.884	20.006	0.095	0.095	0.000	0.000	0.000	0.000
36	A	149	VAL	0	-0.019	-0.026	16.730	0.019	0.019	0.000	0.000	0.000	0.000
37	A	150	ILE	0	-0.033	-0.017	14.471	-0.032	-0.032	0.000	0.000	0.000	0.000
38	A	151	GLU	-1	-0.829	-0.893	14.149	0.180	0.180	0.000	0.000	0.000	0.000
39	A	152	VAL	0	-0.024	-0.023	8.878	-0.063	-0.063	0.000	0.000	0.000	0.000
40	A	153	MET	0	-0.046	-0.028	11.801	0.037	0.037	0.000	0.000	0.000	0.000
41	A	154	ASP	-1	-0.839	-0.881	10.766	-0.531	-0.531	0.000	0.000	0.000	0.000
42	A	155	ALA	0	0.020	-0.011	5.987	0.086	0.086	0.000	0.000	0.000	0.000
43	A	156	THR	0	-0.038	-0.031	6.542	-0.393	-0.393	0.000	0.000	0.000	0.000
44	A	157	ASN	0	-0.079	-0.035	8.360	-0.167	-0.167	0.000	0.000	0.000	0.000
45	A	158	ARG	1	0.952	0.971	6.544	0.488	0.488	0.000	0.000	0.000	0.000
46	A	159	GLU	-1	-0.850	-0.935	7.622	-0.348	-0.348	0.000	0.000	0.000	0.000
47	A	160	TRP	0	0.046	0.036	10.394	0.058	0.058	0.000	0.000	0.000	0.000
48	A	161	TRP	0	0.007	0.013	5.308	0.088	0.088	0.000	0.000	0.000	0.000
49	A	162	TRP	0	0.010	0.019	11.501	0.044	0.044	0.000	0.000	0.000	0.000
50	A	163	GLY	0	0.017	-0.005	13.382	0.021	0.021	0.000	0.000	0.000	0.000
51	A	164	ARG	1	0.869	0.919	15.491	-0.071	-0.071	0.000	0.000	0.000	0.000
52	A	165	VAL	0	-0.006	-0.002	18.353	0.028	0.028	0.000	0.000	0.000	0.000
53	A	166	ALA	0	-0.059	-0.036	20.856	0.000	0.000	0.000	0.000	0.000	0.000
54	A	167	ASP	-1	-0.982	-1.021	24.591	0.007	0.007	0.000	0.000	0.000	0.000
55	A	168	GLY	0	0.024	0.013	23.915	-0.008	-0.008	0.000	0.000	0.000	0.000
56	A	169	GLU	-1	-0.877	-0.948	19.314	-0.020	-0.020	0.000	0.000	0.000	0.000
57	A	170	GLY	0	0.043	0.028	18.518	-0.001	-0.001	0.000	0.000	0.000	0.000
58	A	171	TRP	0	-0.019	-0.016	13.360	-0.002	-0.002	0.000	0.000	0.000	0.000
59	A	172	PHE	0	-0.029	-0.009	11.409	0.034	0.034	0.000	0.000	0.000	0.000
60	A	173	PRO	0	0.019	0.022	13.590	-0.047	-0.047	0.000	0.000	0.000	0.000
61	A	174	ALA	0	0.065	0.033	8.178	0.069	0.069	0.000	0.000	0.000	0.000
62	A	175	SER	0	-0.110	-0.064	10.324	0.136	0.136	0.000	0.000	0.000	0.000
63	A	176	PHE	0	0.015	-0.005	11.245	0.052	0.052	0.000	0.000	0.000	0.000
64	A	177	VAL	0	-0.021	-0.005	9.929	0.040	0.040	0.000	0.000	0.000	0.000
65	A	178	ARG	1	0.737	0.849	10.064	-0.565	-0.565	0.000	0.000	0.000	0.000
66	A	179	LEU	0	0.011	0.000	5.413	-0.013	-0.013	0.000	0.000	0.000	0.000
67	A	180	ARG	1	0.904	0.967	9.454	-0.368	-0.368	0.000	0.000	0.000	0.000
68	A	181	VAL	0	-0.035	-0.026	10.694	0.190	0.190	0.000	0.000	0.000	0.000
69	A	182	ASN	0	-0.063	-0.055	11.798	0.142	0.142	0.000	0.000	0.000	0.000
70	A	183	GLN	0	-0.031	0.006	10.562	-0.201	-0.201	0.000	0.000	0.000	0.000
71	A	184	ASP	-1	-0.919	-0.962	14.182	0.306	0.306	0.000	0.000	0.000	0.000
72	A	206	ALA	0	0.032	0.005	26.974	0.001	0.001	0.000	0.000	0.000	0.000
73	A	207	GLN	0	0.040	0.002	27.236	0.017	0.017	0.000	0.000	0.000	0.000
74	A	208	SER	0	0.012	0.018	25.614	0.014	0.014	0.000	0.000	0.000	0.000
75	A	209	SER	0	0.040	0.001	22.420	0.014	0.014	0.000	0.000	0.000	0.000
76	A	210	LYS	1	0.957	0.986	21.805	-0.211	-0.211	0.000	0.000	0.000	0.000
77	A	211	ASP	-1	-0.844	-0.918	23.202	0.225	0.225	0.000	0.000	0.000	0.000
78	A	212	GLN	0	-0.015	-0.014	18.169	0.052	0.052	0.000	0.000	0.000	0.000
79	A	213	MET	0	0.016	0.016	17.967	0.059	0.059	0.000	0.000	0.000	0.000
80	A	214	ARG	1	0.822	0.887	18.033	-0.194	-0.194	0.000	0.000	0.000	0.000
81	A	215	THR	0	-0.015	-0.017	18.006	-0.007	-0.007	0.000	0.000	0.000	0.000
82	A	216	ASN	0	-0.020	-0.006	14.073	0.017	0.017	0.000	0.000	0.000	0.000
83	A	217	VAL	0	0.007	0.001	14.620	0.048	0.048	0.000	0.000	0.000	0.000
84	A	218	ILE	0	-0.018	0.000	15.917	0.006	0.006	0.000	0.000	0.000	0.000
85	A	219	ASN	0	-0.022	-0.023	14.210	-0.060	-0.060	0.000	0.000	0.000	0.000
86	A	220	GLU	-1	-0.764	-0.856	10.735	0.676	0.676	0.000	0.000	0.000	0.000
87	A	221	ILE	0	0.002	0.003	12.915	-0.040	-0.040	0.000	0.000	0.000	0.000
88	A	222	LEU	0	0.018	0.002	15.860	-0.032	-0.032	0.000	0.000	0.000	0.000
89	A	223	SER	0	-0.031	-0.005	10.415	-0.026	-0.026	0.000	0.000	0.000	0.000
90	A	224	THR	0	-0.050	-0.049	10.839	-0.056	-0.056	0.000	0.000	0.000	0.000
91	A	225	GLU	-1	-0.803	-0.902	12.760	0.159	0.159	0.000	0.000	0.000	0.000
92	A	226	ARG	1	0.916	0.962	14.041	-0.334	-0.334	0.000	0.000	0.000	0.000
93	A	227	ASP	-1	-0.931	-0.967	9.608	0.357	0.357	0.000	0.000	0.000	0.000
94	A	228	TYR	0	-0.028	-0.056	12.499	-0.059	-0.059	0.000	0.000	0.000	0.000
95	A	229	ILE	0	0.006	0.014	14.704	-0.037	-0.037	0.000	0.000	0.000	0.000
96	A	230	LYS	1	0.930	0.959	12.801	-0.162	-0.162	0.000	0.000	0.000	0.000
97	A	231	HIS	0	0.079	0.048	10.195	-0.039	-0.039	0.000	0.000	0.000	0.000
98	A	232	LEU	0	0.024	0.011	15.258	-0.019	-0.019	0.000	0.000	0.000	0.000
99	A	233	ARG	1	0.867	0.961	16.669	-0.030	-0.030	0.000	0.000	0.000	0.000
100	A	234	ASP	-1	-0.825	-0.923	15.335	-0.038	-0.038	0.000	0.000	0.000	0.000
101	A	235	ILE	0	-0.005	0.006	17.634	-0.011	-0.011	0.000	0.000	0.000	0.000
102	A	236	CYS	0	-0.036	-0.022	20.321	-0.005	-0.005	0.000	0.000	0.000	0.000
103	A	237	GLU	-1	-0.944	-1.003	22.477	0.014	0.014	0.000	0.000	0.000	0.000
104	A	238	GLY	0	0.019	0.014	21.338	-0.003	-0.003	0.000	0.000	0.000	0.000
105	A	239	TYR	0	-0.019	-0.013	18.168	-0.010	-0.010	0.000	0.000	0.000	0.000
106	A	240	VAL	0	0.019	0.027	23.653	0.000	0.000	0.000	0.000	0.000	0.000
107	A	241	ARG	1	0.919	0.969	26.382	0.001	0.001	0.000	0.000	0.000	0.000
108	A	242	GLN	0	0.019	0.013	25.758	0.004	0.004	0.000	0.000	0.000	0.000
109	A	243	CYS	0	-0.009	0.003	26.716	-0.001	-0.001	0.000	0.000	0.000	0.000
110	A	244	ARG	1	0.814	0.881	29.629	0.003	0.003	0.000	0.000	0.000	0.000
111	A	245	LYS	1	0.898	0.948	31.740	0.015	0.015	0.000	0.000	0.000	0.000
112	A	246	ARG	1	0.801	0.891	32.006	0.038	0.038	0.000	0.000	0.000	0.000
113	A	247	ALA	0	0.082	0.043	34.314	-0.002	-0.002	0.000	0.000	0.000	0.000
114	A	248	ASP	-1	-0.841	-0.906	36.525	-0.034	-0.034	0.000	0.000	0.000	0.000
115	A	249	MET	0	-0.120	-0.055	31.341	-0.004	-0.004	0.000	0.000	0.000	0.000
116	A	250	PHE	0	0.035	0.028	28.342	-0.003	-0.003	0.000	0.000	0.000	0.000
117	A	251	SER	0	0.051	0.046	33.667	0.003	0.003	0.000	0.000	0.000	0.000
118	A	252	GLU	-1	-0.869	-0.973	34.462	-0.008	-0.008	0.000	0.000	0.000	0.000
119	A	253	GLU	-1	-0.983	-0.992	34.528	-0.017	-0.017	0.000	0.000	0.000	0.000
120	A	254	GLN	0	0.046	0.024	31.798	0.002	0.002	0.000	0.000	0.000	0.000
121	A	255	LEU	0	-0.007	0.003	29.953	-0.001	-0.001	0.000	0.000	0.000	0.000
122	A	256	ARG	1	0.948	0.967	29.504	0.003	0.003	0.000	0.000	0.000	0.000
123	A	257	THR	0	0.027	0.019	29.888	0.004	0.004	0.000	0.000	0.000	0.000
124	A	258	ILE	0	-0.061	-0.033	25.210	-0.002	-0.002	0.000	0.000	0.000	0.000
125	A	259	PHE	0	0.002	-0.029	23.128	-0.002	-0.002	0.000	0.000	0.000	0.000
126	A	260	GLY	0	0.038	0.044	25.878	0.006	0.006	0.000	0.000	0.000	0.000
127	A	261	ASN	0	0.018	0.008	27.498	-0.003	-0.003	0.000	0.000	0.000	0.000
128	A	262	ILE	0	0.027	0.008	20.747	0.008	0.008	0.000	0.000	0.000	0.000
129	A	263	GLU	-1	-0.806	-0.889	24.413	0.011	0.011	0.000	0.000	0.000	0.000
130	A	264	ASP	-1	-0.898	-0.945	26.730	0.034	0.034	0.000	0.000	0.000	0.000
131	A	265	ILE	0	-0.018	-0.012	22.177	0.008	0.008	0.000	0.000	0.000	0.000
132	A	266	TYR	0	-0.015	-0.006	21.167	0.013	0.013	0.000	0.000	0.000	0.000
133	A	267	ARG	1	0.907	0.949	23.783	-0.036	-0.036	0.000	0.000	0.000	0.000
134	A	268	CYS	0	0.010	0.001	26.361	0.004	0.004	0.000	0.000	0.000	0.000
135	A	269	GLN	0	0.054	0.033	19.982	-0.007	-0.007	0.000	0.000	0.000	0.000
136	A	270	LYS	1	0.916	0.949	22.770	-0.041	-0.041	0.000	0.000	0.000	0.000
137	A	271	ALA	0	-0.036	-0.005	24.019	0.007	0.007	0.000	0.000	0.000	0.000
138	A	272	PHE	0	0.053	0.018	21.246	0.007	0.007	0.000	0.000	0.000	0.000
139	A	273	VAL	0	0.021	0.015	19.579	0.012	0.012	0.000	0.000	0.000	0.000
140	A	274	LYS	1	0.892	0.958	22.141	-0.102	-0.102	0.000	0.000	0.000	0.000
141	A	275	ALA	0	0.022	-0.004	25.100	0.002	0.002	0.000	0.000	0.000	0.000
142	A	276	LEU	0	0.000	-0.003	20.471	0.007	0.007	0.000	0.000	0.000	0.000
143	A	277	GLU	-1	-0.938	-0.980	20.194	0.187	0.187	0.000	0.000	0.000	0.000
144	A	278	GLN	0	-0.087	-0.040	23.264	0.000	0.000	0.000	0.000	0.000	0.000
145	A	279	ARG	1	0.925	0.974	25.546	-0.139	-0.139	0.000	0.000	0.000	0.000
146	A	280	PHE	0	-0.036	-0.018	19.846	0.007	0.007	0.000	0.000	0.000	0.000
147	A	281	ASN	0	-0.010	-0.010	24.190	-0.013	-0.013	0.000	0.000	0.000	0.000
148	A	282	ARG	1	0.982	0.974	22.782	-0.165	-0.165	0.000	0.000	0.000	0.000
149	A	283	GLU	-1	-0.908	-0.940	23.707	0.165	0.165	0.000	0.000	0.000	0.000
150	A	284	ARG	1	0.907	0.953	25.131	-0.147	-0.147	0.000	0.000	0.000	0.000
151	A	285	PRO	0	0.069	0.045	20.635	-0.005	-0.005	0.000	0.000	0.000	0.000
152	A	286	HIS	0	0.021	0.014	22.796	-0.012	-0.012	0.000	0.000	0.000	0.000
153	A	287	LEU	0	-0.030	-0.028	23.590	-0.012	-0.012	0.000	0.000	0.000	0.000
154	A	288	SER	0	-0.031	-0.004	23.324	-0.016	-0.016	0.000	0.000	0.000	0.000
155	A	289	GLU	-1	-0.881	-0.936	25.459	0.147	0.147	0.000	0.000	0.000	0.000
156	A	290	LEU	0	-0.001	-0.025	21.121	-0.004	-0.004	0.000	0.000	0.000	0.000
157	A	291	GLY	0	0.048	0.023	25.308	-0.005	-0.005	0.000	0.000	0.000	0.000
158	A	292	ALA	0	0.022	0.010	26.998	-0.007	-0.007	0.000	0.000	0.000	0.000
159	A	293	CYS	0	-0.008	0.010	26.020	-0.008	-0.008	0.000	0.000	0.000	0.000
160	A	294	PHE	0	-0.010	-0.008	20.548	-0.003	-0.003	0.000	0.000	0.000	0.000
161	A	295	LEU	0	-0.039	-0.024	26.658	-0.010	-0.010	0.000	0.000	0.000	0.000
162	A	296	GLU	-1	-0.979	-0.992	30.218	0.098	0.098	0.000	0.000	0.000	0.000
163	A	297	HIS	0	-0.027	-0.008	27.567	-0.008	-0.008	0.000	0.000	0.000	0.000
164	A	298	GLN	0	0.007	0.015	29.072	0.001	0.001	0.000	0.000	0.000	0.000
165	A	299	ALA	0	0.022	-0.010	29.900	-0.002	-0.002	0.000	0.000	0.000	0.000
166	A	300	ASP	-1	-0.841	-0.918	28.333	0.073	0.073	0.000	0.000	0.000	0.000
167	A	301	PHE	0	-0.011	-0.017	23.036	-0.003	-0.003	0.000	0.000	0.000	0.000
168	A	302	GLN	0	-0.051	-0.027	27.046	0.002	0.002	0.000	0.000	0.000	0.000
169	A	303	ILE	0	-0.013	-0.004	27.032	-0.007	-0.007	0.000	0.000	0.000	0.000
170	A	304	TYR	0	0.034	0.052	20.725	-0.005	-0.005	0.000	0.000	0.000	0.000
171	A	305	SER	0	0.001	-0.003	26.102	-0.006	-0.006	0.000	0.000	0.000	0.000
172	A	306	GLU	-1	-0.953	-0.963	28.671	0.016	0.016	0.000	0.000	0.000	0.000
173	A	307	TYR	0	-0.024	-0.029	21.267	-0.005	-0.005	0.000	0.000	0.000	0.000
174	A	308	CYS	0	-0.037	-0.021	23.738	-0.006	-0.006	0.000	0.000	0.000	0.000
175	A	309	ASN	0	-0.007	0.003	25.554	-0.007	-0.007	0.000	0.000	0.000	0.000
176	A	310	ASN	0	-0.016	-0.012	28.046	-0.006	-0.006	0.000	0.000	0.000	0.000
177	A	311	HIS	0	0.046	0.032	20.945	0.000	0.000	0.000	0.000	0.000	0.000
178	A	312	PRO	0	0.010	-0.001	25.622	-0.008	-0.008	0.000	0.000	0.000	0.000
179	A	313	ASN	0	0.006	0.001	27.281	-0.008	-0.008	0.000	0.000	0.000	0.000
180	A	314	ALA	0	0.027	0.037	25.097	-0.005	-0.005	0.000	0.000	0.000	0.000
181	A	315	CYS	0	-0.019	-0.010	23.319	-0.009	-0.009	0.000	0.000	0.000	0.000
182	A	316	VAL	0	0.014	0.022	25.199	-0.009	-0.009	0.000	0.000	0.000	0.000
183	A	317	GLU	-1	-0.752	-0.875	28.638	-0.045	-0.045	0.000	0.000	0.000	0.000
184	A	318	LEU	0	0.031	0.006	22.382	-0.003	-0.003	0.000	0.000	0.000	0.000
185	A	319	SER	0	-0.007	0.011	25.773	-0.006	-0.006	0.000	0.000	0.000	0.000
186	A	320	ARG	1	0.820	0.892	26.619	0.041	0.041	0.000	0.000	0.000	0.000
187	A	321	LEU	0	-0.012	-0.015	27.588	-0.003	-0.003	0.000	0.000	0.000	0.000
188	A	322	THR	0	-0.025	-0.002	24.219	-0.006	-0.006	0.000	0.000	0.000	0.000
189	A	323	LYS	1	0.884	0.942	26.496	0.066	0.066	0.000	0.000	0.000	0.000
190	A	324	LEU	0	-0.056	-0.026	29.429	0.005	0.005	0.000	0.000	0.000	0.000
191	A	325	SER	0	0.043	0.023	29.439	0.001	0.001	0.000	0.000	0.000	0.000
192	A	326	LYS	1	0.984	0.998	29.404	0.046	0.046	0.000	0.000	0.000	0.000
193	A	327	TYR	0	-0.021	-0.053	28.201	0.001	0.001	0.000	0.000	0.000	0.000
194	A	328	VAL	0	0.001	0.017	24.357	-0.002	-0.002	0.000	0.000	0.000	0.000
195	A	329	TYR	0	-0.006	-0.012	24.832	-0.007	-0.007	0.000	0.000	0.000	0.000
196	A	330	PHE	0	0.014	0.015	25.958	-0.002	-0.002	0.000	0.000	0.000	0.000
197	A	331	PHE	0	0.065	-0.001	22.732	0.002	0.002	0.000	0.000	0.000	0.000
198	A	332	GLU	-1	-0.974	-0.987	21.029	-0.132	-0.132	0.000	0.000	0.000	0.000
199	A	333	ALA	0	-0.004	-0.017	22.009	-0.002	-0.002	0.000	0.000	0.000	0.000
200	A	334	CYS	0	-0.055	-0.018	22.631	0.007	0.007	0.000	0.000	0.000	0.000
201	A	335	ARG	1	0.972	0.976	16.708	0.146	0.146	0.000	0.000	0.000	0.000
202	A	336	LEU	0	-0.063	-0.021	19.436	-0.001	-0.001	0.000	0.000	0.000	0.000
203	A	337	LEU	0	-0.046	-0.024	21.158	0.007	0.007	0.000	0.000	0.000	0.000
204	A	338	GLN	0	-0.010	0.006	18.866	0.006	0.006	0.000	0.000	0.000	0.000
205	A	339	LYS	1	0.873	0.952	14.940	0.125	0.125	0.000	0.000	0.000	0.000
206	A	340	MET	0	-0.042	0.005	15.502	0.010	0.010	0.000	0.000	0.000	0.000
207	A	341	ILE	0	0.006	0.000	9.176	-0.022	-0.022	0.000	0.000	0.000	0.000
208	A	342	ASP	-1	-0.965	-0.977	9.698	-0.311	-0.311	0.000	0.000	0.000	0.000
209	A	343	ILE	0	-0.004	0.014	9.051	-0.066	-0.066	0.000	0.000	0.000	0.000
210	A	344	SER	0	0.016	0.010	12.233	0.026	0.026	0.000	0.000	0.000	0.000
211	A	345	LEU	0	-0.004	-0.010	15.844	0.011	0.011	0.000	0.000	0.000	0.000
212	A	346	ASP	-1	-0.855	-0.945	18.135	-0.092	-0.092	0.000	0.000	0.000	0.000
213	A	347	GLY	0	-0.002	0.004	14.033	0.008	0.008	0.000	0.000	0.000	0.000
214	A	348	PHE	0	0.036	-0.002	14.149	0.025	0.025	0.000	0.000	0.000	0.000
215	A	349	LEU	0	-0.002	0.015	15.873	0.025	0.025	0.000	0.000	0.000	0.000
216	A	350	LEU	0	0.072	0.043	16.157	0.017	0.017	0.000	0.000	0.000	0.000
217	A	351	THR	0	-0.047	-0.020	13.118	0.028	0.028	0.000	0.000	0.000	0.000
218	A	352	PRO	0	-0.034	-0.004	15.695	0.032	0.032	0.000	0.000	0.000	0.000
219	A	353	VAL	0	0.040	0.001	19.033	0.016	0.016	0.000	0.000	0.000	0.000
220	A	354	GLN	0	-0.019	-0.013	11.619	0.005	0.005	0.000	0.000	0.000	0.000
221	A	355	LYS	1	0.832	0.910	14.379	-0.254	-0.254	0.000	0.000	0.000	0.000
222	A	356	ILE	0	0.008	0.006	16.803	0.026	0.026	0.000	0.000	0.000	0.000
223	A	357	CYS	0	-0.022	-0.006	18.557	0.003	0.003	0.000	0.000	0.000	0.000
224	A	358	LYS	1	0.960	1.007	10.099	-0.473	-0.473	0.000	0.000	0.000	0.000
225	A	359	TYR	0	-0.015	-0.015	16.547	0.021	0.021	0.000	0.000	0.000	0.000
226	A	360	PRO	0	-0.032	-0.015	18.977	0.017	0.017	0.000	0.000	0.000	0.000
227	A	361	LEU	0	0.028	0.010	15.129	0.008	0.008	0.000	0.000	0.000	0.000
228	A	362	GLN	0	-0.009	0.005	13.965	-0.032	-0.032	0.000	0.000	0.000	0.000
229	A	363	LEU	0	0.008	0.001	17.109	0.009	0.009	0.000	0.000	0.000	0.000
230	A	364	ALA	0	0.017	0.017	19.842	-0.010	-0.010	0.000	0.000	0.000	0.000
231	A	365	GLU	-1	-0.767	-0.876	14.674	0.613	0.613	0.000	0.000	0.000	0.000
232	A	366	LEU	0	0.019	0.007	18.873	0.006	0.006	0.000	0.000	0.000	0.000
233	A	367	LEU	0	0.018	0.028	20.641	-0.011	-0.011	0.000	0.000	0.000	0.000
234	A	368	LYS	1	0.921	0.980	19.952	-0.278	-0.278	0.000	0.000	0.000	0.000
235	A	369	TYR	0	-0.073	-0.039	17.906	-0.029	-0.029	0.000	0.000	0.000	0.000
236	A	370	THR	0	-0.015	0.002	22.870	0.000	0.000	0.000	0.000	0.000	0.000
237	A	371	HIS	0	-0.004	0.003	25.754	-0.007	-0.007	0.000	0.000	0.000	0.000
238	A	372	PRO	0	0.029	0.017	29.127	-0.001	-0.001	0.000	0.000	0.000	0.000
239	A	373	GLN	0	-0.029	-0.029	31.721	-0.007	-0.007	0.000	0.000	0.000	0.000
240	A	374	HIS	0	-0.012	0.021	26.869	-0.013	-0.013	0.000	0.000	0.000	0.000
241	A	375	ARG	1	0.875	0.923	31.201	-0.127	-0.127	0.000	0.000	0.000	0.000
242	A	376	ASP	-1	-0.700	-0.859	25.982	0.185	0.185	0.000	0.000	0.000	0.000
243	A	377	PHE	0	-0.046	-0.008	28.609	0.002	0.002	0.000	0.000	0.000	0.000
244	A	378	LYS	1	1.008	0.992	29.566	-0.098	-0.098	0.000	0.000	0.000	0.000
245	A	379	ASP	-1	-0.824	-0.907	29.879	0.119	0.119	0.000	0.000	0.000	0.000
246	A	380	VAL	0	-0.010	0.001	24.331	0.001	0.001	0.000	0.000	0.000	0.000
247	A	381	GLU	-1	-0.957	-0.970	26.762	0.127	0.127	0.000	0.000	0.000	0.000
248	A	382	ALA	0	-0.016	-0.007	28.530	-0.006	-0.006	0.000	0.000	0.000	0.000
249	A	383	ALA	0	-0.003	-0.012	25.901	-0.005	-0.005	0.000	0.000	0.000	0.000
250	A	384	LEU	0	-0.057	-0.029	22.905	-0.003	-0.003	0.000	0.000	0.000	0.000
251	A	385	HIS	0	-0.026	-0.023	25.720	-0.008	-0.008	0.000	0.000	0.000	0.000
252	A	386	ALA	0	0.036	0.020	28.833	-0.006	-0.006	0.000	0.000	0.000	0.000
253	A	387	MET	0	0.014	0.006	22.985	-0.010	-0.010	0.000	0.000	0.000	0.000
254	A	388	LYS	1	0.917	0.973	24.616	-0.133	-0.133	0.000	0.000	0.000	0.000
255	A	389	ASN	0	-0.014	-0.007	25.910	-0.005	-0.005	0.000	0.000	0.000	0.000
256	A	390	VAL	0	0.027	0.022	25.732	-0.009	-0.009	0.000	0.000	0.000	0.000
257	A	391	ALA	0	0.024	0.011	22.347	-0.009	-0.009	0.000	0.000	0.000	0.000
258	A	392	GLN	0	-0.011	-0.015	24.311	-0.003	-0.003	0.000	0.000	0.000	0.000
259	A	393	LEU	0	-0.023	0.007	26.562	-0.009	-0.009	0.000	0.000	0.000	0.000
260	A	394	ILE	0	0.000	-0.012	23.354	-0.008	-0.008	0.000	0.000	0.000	0.000
261	A	395	ASN	0	0.006	-0.013	22.238	-0.011	-0.011	0.000	0.000	0.000	0.000
262	A	396	GLU	-1	-0.819	-0.887	24.528	0.020	0.020	0.000	0.000	0.000	0.000
263	A	397	ARG	1	0.846	0.918	27.828	-0.029	-0.029	0.000	0.000	0.000	0.000
264	A	398	LYS	1	0.947	0.977	19.564	0.009	0.009	0.000	0.000	0.000	0.000
265	A	399	ARG	1	0.890	0.944	25.620	-0.030	-0.030	0.000	0.000	0.000	0.000
266	A	400	ARG	1	0.922	0.945	26.430	-0.018	-0.018	0.000	0.000	0.000	0.000
267	A	401	LEU	0	-0.018	-0.017	27.957	-0.004	-0.004	0.000	0.000	0.000	0.000
268	A	402	GLU	-1	-0.884	-0.937	22.171	-0.036	-0.036	0.000	0.000	0.000	0.000
269	A	403	ASN	0	-0.040	-0.018	26.931	-0.007	-0.007	0.000	0.000	0.000	0.000
270	A	404	ILE	0	0.022	0.016	29.452	-0.003	-0.003	0.000	0.000	0.000	0.000
271	A	405	ASP	-1	-0.853	-0.931	28.282	-0.040	-0.040	0.000	0.000	0.000	0.000
272	A	406	LYS	1	0.856	0.926	22.144	0.063	0.063	0.000	0.000	0.000	0.000
273	A	407	ILE	0	0.005	0.003	28.675	-0.004	-0.004	0.000	0.000	0.000	0.000
274	A	408	ALA	0	-0.005	0.011	32.214	-0.001	-0.001	0.000	0.000	0.000	0.000
275	A	409	GLN	0	-0.043	-0.035	26.811	-0.001	-0.001	0.000	0.000	0.000	0.000
276	A	410	TRP	0	-0.001	-0.005	29.903	0.000	0.000	0.000	0.000	0.000	0.000
277	A	411	GLN	0	0.022	0.001	31.642	0.000	0.000	0.000	0.000	0.000	0.000
278	A	412	SER	0	-0.052	-0.022	33.640	0.000	0.000	0.000	0.000	0.000	0.000
279	A	413	SER	0	-0.085	-0.031	31.036	-0.002	-0.002	0.000	0.000	0.000	0.000
280	A	414	ILE	0	-0.090	-0.049	33.055	-0.001	-0.001	0.000	0.000	0.000	0.000
281	A	415	GLU	-1	-0.902	-0.949	35.698	-0.056	-0.056	0.000	0.000	0.000	0.000
282	A	416	ASP	-1	-0.902	-0.968	38.530	-0.041	-0.041	0.000	0.000	0.000	0.000
283	A	417	TRP	0	-0.014	-0.015	37.976	0.002	0.002	0.000	0.000	0.000	0.000
284	A	418	GLU	-1	-0.924	-0.972	41.821	-0.028	-0.028	0.000	0.000	0.000	0.000
285	A	419	GLY	0	-0.088	-0.043	45.197	0.001	0.001	0.000	0.000	0.000	0.000
286	A	420	GLU	-1	-0.859	-0.924	44.436	-0.020	-0.020	0.000	0.000	0.000	0.000
287	A	421	ASP	-1	-0.830	-0.906	40.390	-0.028	-0.028	0.000	0.000	0.000	0.000
288	A	422	LEU	0	-0.047	-0.035	35.844	0.003	0.003	0.000	0.000	0.000	0.000
289	A	423	LEU	0	-0.003	-0.014	34.908	0.003	0.003	0.000	0.000	0.000	0.000
290	A	424	VAL	0	-0.025	0.021	38.779	0.003	0.003	0.000	0.000	0.000	0.000
291	A	425	ARG	1	0.777	0.870	41.830	0.009	0.009	0.000	0.000	0.000	0.000
292	A	426	SER	0	-0.070	-0.053	37.281	0.002	0.002	0.000	0.000	0.000	0.000
293	A	427	SER	0	-0.108	-0.052	35.516	-0.001	-0.001	0.000	0.000	0.000	0.000
294	A	428	GLU	-1	-0.926	-0.980	31.299	0.012	0.012	0.000	0.000	0.000	0.000
295	A	429	LEU	0	-0.019	0.009	28.648	0.000	0.000	0.000	0.000	0.000	0.000
296	A	430	ILE	0	-0.037	-0.017	30.796	0.004	0.004	0.000	0.000	0.000	0.000
297	A	431	TYR	0	-0.032	-0.045	29.365	0.006	0.006	0.000	0.000	0.000	0.000
298	A	432	SER	0	0.006	0.016	29.128	-0.001	-0.001	0.000	0.000	0.000	0.000
299	A	433	GLY	0	0.078	0.040	30.709	0.002	0.002	0.000	0.000	0.000	0.000
300	A	434	GLU	-1	-0.954	-0.995	31.764	-0.034	-0.034	0.000	0.000	0.000	0.000
301	A	435	LEU	0	-0.035	-0.008	33.974	0.005	0.005	0.000	0.000	0.000	0.000
302	A	436	THR	0	-0.025	-0.011	37.504	-0.003	-0.003	0.000	0.000	0.000	0.000
303	A	437	ARG	1	0.968	0.997	40.806	0.021	0.021	0.000	0.000	0.000	0.000
304	A	438	VAL	0	-0.011	-0.042	43.893	-0.002	-0.002	0.000	0.000	0.000	0.000
305	A	439	THR	0	-0.103	-0.045	47.391	0.001	0.001	0.000	0.000	0.000	0.000
306	A	440	GLN	0	0.033	0.013	49.716	0.000	0.000	0.000	0.000	0.000	0.000
307	A	441	PRO	0	-0.028	0.000	51.871	0.000	0.000	0.000	0.000	0.000	0.000
308	A	442	GLN	0	-0.008	-0.009	53.714	-0.001	-0.001	0.000	0.000	0.000	0.000
309	A	443	ALA	0	0.076	0.026	53.020	0.001	0.001	0.000	0.000	0.000	0.000
310	A	444	LYS	1	0.933	0.981	49.159	0.022	0.022	0.000	0.000	0.000	0.000
311	A	445	SER	0	0.055	0.033	45.543	0.001	0.001	0.000	0.000	0.000	0.000
312	A	446	GLN	0	-0.066	-0.031	42.992	-0.003	-0.003	0.000	0.000	0.000	0.000
313	A	447	GLN	0	0.035	0.016	35.490	0.004	0.004	0.000	0.000	0.000	0.000
314	A	448	ARG	1	0.808	0.909	37.855	0.028	0.028	0.000	0.000	0.000	0.000
315	A	449	MET	0	0.088	0.068	30.551	0.003	0.003	0.000	0.000	0.000	0.000
316	A	450	PHE	0	-0.001	-0.013	35.052	0.000	0.000	0.000	0.000	0.000	0.000
317	A	451	PHE	0	0.007	-0.010	30.703	0.000	0.000	0.000	0.000	0.000	0.000
318	A	452	LEU	0	0.004	0.000	34.741	0.000	0.000	0.000	0.000	0.000	0.000
319	A	453	PHE	0	0.030	0.016	33.126	0.000	0.000	0.000	0.000	0.000	0.000
320	A	454	ASP	-1	-0.647	-0.812	36.131	-0.001	-0.001	0.000	0.000	0.000	0.000
321	A	455	HIS	1	0.872	0.944	38.127	-0.003	-0.003	0.000	0.000	0.000	0.000
322	A	456	GLN	0	-0.010	-0.009	39.908	-0.002	-0.002	0.000	0.000	0.000	0.000
323	A	457	LEU	0	-0.031	0.003	38.030	0.000	0.000	0.000	0.000	0.000	0.000
324	A	458	ILE	0	0.047	0.033	37.589	0.000	0.000	0.000	0.000	0.000	0.000
325	A	459	TYR	0	-0.095	-0.025	38.254	0.001	0.001	0.000	0.000	0.000	0.000
326	A	460	CYS	0	0.048	0.037	36.014	-0.001	-0.001	0.000	0.000	0.000	0.000
327	A	461	LYS	1	0.889	0.912	37.568	0.043	0.043	0.000	0.000	0.000	0.000
328	A	462	LYS	1	0.973	0.981	30.712	0.055	0.055	0.000	0.000	0.000	0.000
329	A	463	ASP	-1	-0.880	-0.944	34.652	-0.063	-0.063	0.000	0.000	0.000	0.000
330	A	464	LEU	0	-0.111	-0.064	34.715	-0.003	-0.003	0.000	0.000	0.000	0.000
331	A	465	LEU	0	0.019	0.009	34.039	0.000	0.000	0.000	0.000	0.000	0.000
332	A	466	ARG	1	0.953	0.964	28.567	0.096	0.096	0.000	0.000	0.000	0.000
333	A	467	ARG	1	0.934	0.971	23.281	0.127	0.127	0.000	0.000	0.000	0.000
334	A	468	ASP	-1	-0.856	-0.919	26.213	-0.114	-0.114	0.000	0.000	0.000	0.000
335	A	469	VAL	0	-0.017	0.019	29.283	0.002	0.002	0.000	0.000	0.000	0.000
336	A	470	LEU	0	-0.003	-0.009	31.903	0.005	0.005	0.000	0.000	0.000	0.000
337	A	471	TYR	0	0.049	0.040	34.986	0.000	0.000	0.000	0.000	0.000	0.000
338	A	472	TYR	0	0.070	0.029	38.719	0.004	0.004	0.000	0.000	0.000	0.000
339	A	473	LYS	1	0.809	0.897	40.395	0.033	0.033	0.000	0.000	0.000	0.000
340	A	474	GLY	0	0.011	-0.012	42.379	0.002	0.002	0.000	0.000	0.000	0.000
341	A	475	ARG	1	0.840	0.906	42.269	0.019	0.019	0.000	0.000	0.000	0.000
342	A	476	LEU	0	-0.066	-0.025	43.347	0.001	0.001	0.000	0.000	0.000	0.000
343	A	477	ASP	-1	-0.759	-0.875	43.901	-0.006	-0.006	0.000	0.000	0.000	0.000
344	A	478	MET	0	-0.027	-0.002	40.915	0.001	0.001	0.000	0.000	0.000	0.000
345	A	479	ASP	-1	-0.802	-0.885	44.421	0.003	0.003	0.000	0.000	0.000	0.000
346	A	480	GLY	0	-0.066	-0.040	47.084	-0.001	-0.001	0.000	0.000	0.000	0.000
347	A	481	LEU	0	-0.086	-0.037	45.950	0.000	0.000	0.000	0.000	0.000	0.000
348	A	482	GLU	-1	-0.874	-0.918	46.737	0.010	0.010	0.000	0.000	0.000	0.000
349	A	483	VAL	0	-0.013	-0.009	42.480	-0.002	-0.002	0.000	0.000	0.000	0.000
350	A	484	VAL	0	-0.032	-0.013	45.784	0.001	0.001	0.000	0.000	0.000	0.000
351	A	498	ILE	0	-0.022	-0.008	38.185	0.001	0.001	0.000	0.000	0.000	0.000
352	A	499	LYS	1	0.973	0.967	41.302	0.002	0.002	0.000	0.000	0.000	0.000
353	A	500	ASN	0	-0.058	-0.019	40.882	0.001	0.001	0.000	0.000	0.000	0.000
354	A	501	ALA	0	0.070	0.014	45.042	-0.002	-0.002	0.000	0.000	0.000	0.000
355	A	502	PHE	0	0.004	0.020	41.817	0.001	0.001	0.000	0.000	0.000	0.000
356	A	503	ARG	1	0.894	0.935	47.657	-0.002	-0.002	0.000	0.000	0.000	0.000
357	A	504	LEU	0	0.052	0.011	50.689	0.000	0.000	0.000	0.000	0.000	0.000
358	A	505	HIS	0	-0.154	-0.102	52.828	0.002	0.002	0.000	0.000	0.000	0.000
359	A	506	ARG	1	1.025	1.101	50.462	0.002	0.002	0.000	0.000	0.000	0.000
360	A	507	GLY	0	0.048	0.002	56.298	0.000	0.000	0.000	0.000	0.000	0.000
361	A	508	ALA	0	-0.005	-0.023	54.728	0.000	0.000	0.000	0.000	0.000	0.000
362	A	509	THR	0	-0.066	-0.023	56.899	0.000	0.000	0.000	0.000	0.000	0.000
363	A	510	GLY	0	0.067	0.022	56.850	0.000	0.000	0.000	0.000	0.000	0.000
364	A	511	ASP	-1	-0.870	-0.946	54.825	-0.003	-0.003	0.000	0.000	0.000	0.000
365	A	512	SER	0	-0.029	-0.004	51.299	0.000	0.000	0.000	0.000	0.000	0.000
366	A	513	HIS	0	0.004	0.009	46.993	-0.001	-0.001	0.000	0.000	0.000	0.000
367	A	514	LEU	0	0.004	0.014	46.947	0.001	0.001	0.000	0.000	0.000	0.000
368	A	515	LEU	0	0.027	0.005	41.771	-0.003	-0.003	0.000	0.000	0.000	0.000
369	A	516	CYS	0	-0.033	-0.004	41.331	0.003	0.003	0.000	0.000	0.000	0.000
370	A	517	THR	0	0.025	0.030	35.774	-0.002	-0.002	0.000	0.000	0.000	0.000
371	A	518	ARG	1	0.956	0.981	30.688	0.027	0.027	0.000	0.000	0.000	0.000
372	A	519	LYS	1	0.968	0.979	31.335	0.012	0.012	0.000	0.000	0.000	0.000
373	A	520	PRO	0	-0.001	-0.005	36.041	0.000	0.000	0.000	0.000	0.000	0.000
374	A	521	GLU	-1	-0.850	-0.945	30.418	0.009	0.009	0.000	0.000	0.000	0.000
375	A	522	GLN	0	0.138	0.049	31.362	0.001	0.001	0.000	0.000	0.000	0.000
376	A	523	LYS	1	0.932	0.983	34.120	-0.009	-0.009	0.000	0.000	0.000	0.000
377	A	524	GLN	0	-0.008	-0.018	35.879	-0.002	-0.002	0.000	0.000	0.000	0.000
378	A	525	ARG	1	0.946	0.994	26.575	-0.025	-0.025	0.000	0.000	0.000	0.000
379	A	526	TRP	0	0.001	0.008	33.919	0.002	0.002	0.000	0.000	0.000	0.000
380	A	527	LEU	0	-0.046	-0.031	36.143	0.000	0.000	0.000	0.000	0.000	0.000
381	A	528	LYS	1	0.941	0.985	31.183	-0.039	-0.039	0.000	0.000	0.000	0.000
382	A	529	ALA	0	0.021	0.029	33.924	0.001	0.001	0.000	0.000	0.000	0.000
383	A	530	PHE	0	0.048	-0.004	35.156	-0.001	-0.001	0.000	0.000	0.000	0.000
384	A	531	ALA	0	0.005	0.005	38.316	0.000	0.000	0.000	0.000	0.000	0.000
385	A	532	ARG	1	0.901	0.957	30.533	-0.020	-0.020	0.000	0.000	0.000	0.000
386	A	533	GLU	-1	-0.758	-0.884	36.699	0.003	0.003	0.000	0.000	0.000	0.000
387	A	534	ARG	1	0.795	0.882	38.206	-0.006	-0.006	0.000	0.000	0.000	0.000
388	A	535	GLU	-1	-0.968	-0.972	36.686	0.032	0.032	0.000	0.000	0.000	0.000
389	A	536	GLN	0	-0.019	-0.014	34.418	0.001	0.001	0.000	0.000	0.000	0.000
390	A	537	VAL	0	-0.077	-0.020	38.259	-0.001	-0.001	0.000	0.000	0.000	0.000
391	A	538	GLN	0	-0.049	-0.014	41.642	0.001	0.001	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:114:LEU)