FMO DATABASE

FMODB ID: 5JZ5Z

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	OptAll
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
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-6885695.399392
FMO2-HF: Nuclear repulsion	6722410.345509
FMO2-HF: Total energy	-163285.053883
FMO2-MP2: Total energy	-163756.621225

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.
-6.359	-2.159	0.664	-1.811	-3.053	-0.001

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 : 0.014 / q_NPA : -0.019

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	0.003	0.002	2.819	-2.846	-0.101	0.520	-1.230	-2.035	0.003
4	A	117	ASN	0	-0.011	-0.015	3.092	-2.512	-1.057	0.144	-0.581	-1.018	-0.004
5	A	118	GLU	-1	-0.931	-0.939	5.532	-0.435	-0.435	0.000	0.000	0.000	0.000
6	A	119	LEU	0	0.044	0.034	7.547	0.304	0.304	0.000	0.000	0.000	0.000
7	A	120	ILE	0	0.006	-0.008	8.085	0.063	0.063	0.000	0.000	0.000	0.000
8	A	121	SER	0	-0.104	-0.058	10.295	0.011	0.011	0.000	0.000	0.000	0.000
9	A	122	ASP	-1	-0.916	-0.954	12.194	-0.144	-0.144	0.000	0.000	0.000	0.000
10	A	123	GLY	0	-0.048	-0.020	13.737	0.041	0.041	0.000	0.000	0.000	0.000
11	A	124	SER	0	-0.069	-0.034	11.955	0.063	0.063	0.000	0.000	0.000	0.000
12	A	125	VAL	0	-0.006	-0.007	12.914	0.010	0.010	0.000	0.000	0.000	0.000
13	A	126	VAL	0	0.001	0.015	8.604	0.111	0.111	0.000	0.000	0.000	0.000
14	A	127	CYS	0	-0.037	-0.020	11.996	-0.118	-0.118	0.000	0.000	0.000	0.000
15	A	128	ALA	0	0.018	0.003	11.528	0.222	0.222	0.000	0.000	0.000	0.000
16	A	129	GLU	-1	-0.836	-0.899	13.339	0.332	0.332	0.000	0.000	0.000	0.000
17	A	130	ALA	0	0.031	0.031	15.187	0.053	0.053	0.000	0.000	0.000	0.000
18	A	131	LEU	0	-0.048	-0.021	13.568	-0.007	-0.007	0.000	0.000	0.000	0.000
19	A	132	TRP	0	-0.059	-0.057	16.323	-0.029	-0.029	0.000	0.000	0.000	0.000
20	A	133	ASP	-1	-0.801	-0.903	19.629	0.146	0.146	0.000	0.000	0.000	0.000
21	A	134	HIS	0	-0.100	-0.044	18.884	-0.011	-0.011	0.000	0.000	0.000	0.000
22	A	135	VAL	0	0.015	0.012	20.999	-0.005	-0.005	0.000	0.000	0.000	0.000
23	A	136	THR	0	0.000	-0.043	22.251	-0.008	-0.008	0.000	0.000	0.000	0.000
24	A	137	MET	0	-0.017	-0.011	24.859	0.007	0.007	0.000	0.000	0.000	0.000
25	A	138	ASP	-1	-0.824	-0.906	23.758	-0.046	-0.046	0.000	0.000	0.000	0.000
26	A	139	ASP	-1	-0.876	-0.923	24.992	-0.019	-0.019	0.000	0.000	0.000	0.000
27	A	140	GLN	0	-0.065	-0.049	22.445	-0.012	-0.012	0.000	0.000	0.000	0.000
28	A	141	GLU	-1	-0.847	-0.892	19.985	-0.020	-0.020	0.000	0.000	0.000	0.000
29	A	142	LEU	0	-0.051	-0.011	17.128	0.009	0.009	0.000	0.000	0.000	0.000
30	A	143	GLY	0	0.013	0.011	19.907	0.007	0.007	0.000	0.000	0.000	0.000
31	A	144	PHE	0	-0.063	-0.039	16.372	0.009	0.009	0.000	0.000	0.000	0.000
32	A	145	LYS	1	0.867	0.914	22.265	-0.153	-0.153	0.000	0.000	0.000	0.000
33	A	146	ALA	0	0.006	-0.008	20.780	0.021	0.021	0.000	0.000	0.000	0.000
34	A	147	GLY	0	-0.052	-0.032	20.232	-0.018	-0.018	0.000	0.000	0.000	0.000
35	A	148	ASP	-1	-0.825	-0.884	20.940	0.166	0.166	0.000	0.000	0.000	0.000
36	A	149	VAL	0	-0.037	-0.028	17.848	0.035	0.035	0.000	0.000	0.000	0.000
37	A	150	ILE	0	-0.024	-0.009	14.724	-0.044	-0.044	0.000	0.000	0.000	0.000
38	A	151	GLU	-1	-0.832	-0.889	14.759	0.217	0.217	0.000	0.000	0.000	0.000
39	A	152	VAL	0	-0.036	-0.027	8.982	-0.043	-0.043	0.000	0.000	0.000	0.000
40	A	153	MET	0	-0.049	-0.034	11.944	0.006	0.006	0.000	0.000	0.000	0.000
41	A	154	ASP	-1	-0.809	-0.882	10.687	-0.617	-0.617	0.000	0.000	0.000	0.000
42	A	155	ALA	0	0.008	-0.006	5.635	0.161	0.161	0.000	0.000	0.000	0.000
43	A	156	THR	0	-0.046	-0.036	6.475	-0.522	-0.522	0.000	0.000	0.000	0.000
44	A	157	ASN	0	-0.062	-0.023	8.103	-0.130	-0.130	0.000	0.000	0.000	0.000
45	A	158	ARG	1	0.859	0.895	6.507	0.271	0.271	0.000	0.000	0.000	0.000
46	A	159	GLU	-1	-0.812	-0.869	7.585	0.127	0.127	0.000	0.000	0.000	0.000
47	A	160	TRP	0	0.046	0.032	10.289	0.081	0.081	0.000	0.000	0.000	0.000
48	A	161	TRP	0	0.041	0.039	5.307	0.154	0.154	0.000	0.000	0.000	0.000
49	A	162	TRP	0	0.000	0.004	11.392	0.032	0.032	0.000	0.000	0.000	0.000
50	A	163	GLY	0	0.027	-0.002	13.077	0.031	0.031	0.000	0.000	0.000	0.000
51	A	164	ARG	1	0.784	0.873	15.316	-0.095	-0.095	0.000	0.000	0.000	0.000
52	A	165	VAL	0	0.015	0.009	18.321	0.039	0.039	0.000	0.000	0.000	0.000
53	A	166	ALA	0	-0.020	-0.019	21.183	-0.017	-0.017	0.000	0.000	0.000	0.000
54	A	167	ASP	-1	-0.862	-0.919	24.735	0.066	0.066	0.000	0.000	0.000	0.000
55	A	168	GLY	0	-0.019	-0.011	24.004	-0.013	-0.013	0.000	0.000	0.000	0.000
56	A	169	GLU	-1	-0.832	-0.912	19.137	0.020	0.020	0.000	0.000	0.000	0.000
57	A	170	GLY	0	0.041	0.030	18.601	-0.011	-0.011	0.000	0.000	0.000	0.000
58	A	171	TRP	0	-0.010	-0.008	13.600	0.009	0.009	0.000	0.000	0.000	0.000
59	A	172	PHE	0	-0.020	-0.017	11.798	0.028	0.028	0.000	0.000	0.000	0.000
60	A	173	PRO	0	0.020	0.021	13.297	-0.023	-0.023	0.000	0.000	0.000	0.000
61	A	174	ALA	0	0.038	0.015	8.395	0.068	0.068	0.000	0.000	0.000	0.000
62	A	175	SER	0	-0.074	-0.067	10.501	0.134	0.134	0.000	0.000	0.000	0.000
63	A	176	PHE	0	0.031	0.005	11.604	0.014	0.014	0.000	0.000	0.000	0.000
64	A	177	VAL	0	-0.020	-0.007	11.035	-0.007	-0.007	0.000	0.000	0.000	0.000
65	A	178	ARG	1	0.758	0.868	11.026	-0.674	-0.674	0.000	0.000	0.000	0.000
66	A	179	LEU	0	0.023	0.010	6.305	-0.060	-0.060	0.000	0.000	0.000	0.000
67	A	180	ARG	1	0.783	0.879	10.231	-0.511	-0.511	0.000	0.000	0.000	0.000
68	A	181	VAL	0	-0.024	-0.014	10.632	0.239	0.239	0.000	0.000	0.000	0.000
69	A	182	ASN	0	-0.081	-0.056	11.692	0.045	0.045	0.000	0.000	0.000	0.000
70	A	183	GLN	0	-0.033	-0.022	10.378	-0.250	-0.250	0.000	0.000	0.000	0.000
71	A	184	ASP	-1	-0.932	-0.952	13.830	0.245	0.245	0.000	0.000	0.000	0.000
72	A	206	ALA	0	0.055	0.016	26.861	-0.002	-0.002	0.000	0.000	0.000	0.000
73	A	207	GLN	0	-0.030	-0.024	26.075	0.012	0.012	0.000	0.000	0.000	0.000
74	A	208	SER	0	0.040	0.007	24.192	0.008	0.008	0.000	0.000	0.000	0.000
75	A	209	SER	0	0.015	0.007	22.018	0.012	0.012	0.000	0.000	0.000	0.000
76	A	210	LYS	1	0.852	0.937	21.381	-0.202	-0.202	0.000	0.000	0.000	0.000
77	A	211	ASP	-1	-0.756	-0.876	22.388	0.218	0.218	0.000	0.000	0.000	0.000
78	A	212	GLN	0	0.008	0.008	17.741	0.028	0.028	0.000	0.000	0.000	0.000
79	A	213	MET	0	0.020	0.018	17.497	0.058	0.058	0.000	0.000	0.000	0.000
80	A	214	ARG	1	0.775	0.849	17.653	-0.200	-0.200	0.000	0.000	0.000	0.000
81	A	215	THR	0	-0.026	-0.016	17.595	0.008	0.008	0.000	0.000	0.000	0.000
82	A	216	ASN	0	0.008	0.007	13.571	-0.001	-0.001	0.000	0.000	0.000	0.000
83	A	217	VAL	0	-0.019	-0.007	14.261	0.069	0.069	0.000	0.000	0.000	0.000
84	A	218	ILE	0	-0.005	0.000	15.965	0.012	0.012	0.000	0.000	0.000	0.000
85	A	219	ASN	0	-0.029	-0.025	13.916	-0.048	-0.048	0.000	0.000	0.000	0.000
86	A	220	GLU	-1	-0.726	-0.832	10.607	0.908	0.908	0.000	0.000	0.000	0.000
87	A	221	ILE	0	-0.006	-0.004	12.848	-0.013	-0.013	0.000	0.000	0.000	0.000
88	A	222	LEU	0	0.029	0.011	15.844	-0.017	-0.017	0.000	0.000	0.000	0.000
89	A	223	SER	0	-0.041	-0.015	10.998	-0.044	-0.044	0.000	0.000	0.000	0.000
90	A	224	THR	0	-0.028	-0.027	11.192	-0.050	-0.050	0.000	0.000	0.000	0.000
91	A	225	GLU	-1	-0.743	-0.832	13.221	0.258	0.258	0.000	0.000	0.000	0.000
92	A	226	ARG	1	0.865	0.912	14.934	-0.324	-0.324	0.000	0.000	0.000	0.000
93	A	227	ASP	-1	-0.830	-0.901	10.570	0.454	0.454	0.000	0.000	0.000	0.000
94	A	228	TYR	0	0.022	0.003	12.955	-0.049	-0.049	0.000	0.000	0.000	0.000
95	A	229	ILE	0	-0.009	-0.010	15.302	-0.041	-0.041	0.000	0.000	0.000	0.000
96	A	230	LYS	1	0.820	0.907	11.787	-0.293	-0.293	0.000	0.000	0.000	0.000
97	A	231	HIS	0	0.074	0.036	10.637	-0.061	-0.061	0.000	0.000	0.000	0.000
98	A	232	LEU	0	0.023	0.014	15.874	-0.026	-0.026	0.000	0.000	0.000	0.000
99	A	233	ARG	1	0.853	0.911	16.704	-0.092	-0.092	0.000	0.000	0.000	0.000
100	A	234	ASP	-1	-0.784	-0.866	16.402	0.047	0.047	0.000	0.000	0.000	0.000
101	A	235	ILE	0	0.015	0.012	17.872	-0.017	-0.017	0.000	0.000	0.000	0.000
102	A	236	CYS	0	-0.034	-0.011	20.743	-0.012	-0.012	0.000	0.000	0.000	0.000
103	A	237	GLU	-1	-0.850	-0.906	22.996	0.054	0.054	0.000	0.000	0.000	0.000
104	A	238	GLY	0	0.028	0.020	21.851	-0.007	-0.007	0.000	0.000	0.000	0.000
105	A	239	TYR	0	-0.002	0.001	17.859	-0.013	-0.013	0.000	0.000	0.000	0.000
106	A	240	VAL	0	0.005	0.010	23.806	-0.005	-0.005	0.000	0.000	0.000	0.000
107	A	241	ARG	1	0.817	0.903	26.604	-0.043	-0.043	0.000	0.000	0.000	0.000
108	A	242	GLN	0	0.013	0.011	26.201	-0.003	-0.003	0.000	0.000	0.000	0.000
109	A	243	CYS	0	-0.058	-0.020	26.805	-0.004	-0.004	0.000	0.000	0.000	0.000
110	A	244	ARG	1	0.804	0.872	29.734	-0.041	-0.041	0.000	0.000	0.000	0.000
111	A	245	LYS	1	0.913	0.956	31.976	-0.014	-0.014	0.000	0.000	0.000	0.000
112	A	246	ARG	1	0.802	0.864	31.962	0.005	0.005	0.000	0.000	0.000	0.000
113	A	247	ALA	0	0.110	0.050	34.268	0.000	0.000	0.000	0.000	0.000	0.000
114	A	248	ASP	-1	-0.840	-0.871	36.364	-0.005	-0.005	0.000	0.000	0.000	0.000
115	A	249	MET	0	-0.143	-0.068	31.117	-0.004	-0.004	0.000	0.000	0.000	0.000
116	A	250	PHE	0	0.058	0.042	28.371	0.000	0.000	0.000	0.000	0.000	0.000
117	A	251	SER	0	0.050	0.039	33.793	0.002	0.002	0.000	0.000	0.000	0.000
118	A	252	GLU	-1	-0.763	-0.899	34.607	0.034	0.034	0.000	0.000	0.000	0.000
119	A	253	GLU	-1	-0.871	-0.921	34.690	0.023	0.023	0.000	0.000	0.000	0.000
120	A	254	GLN	0	0.035	0.020	31.984	0.003	0.003	0.000	0.000	0.000	0.000
121	A	255	LEU	0	-0.036	-0.016	30.271	0.002	0.002	0.000	0.000	0.000	0.000
122	A	256	ARG	1	0.850	0.910	29.705	-0.031	-0.031	0.000	0.000	0.000	0.000
123	A	257	THR	0	-0.013	-0.025	30.183	0.007	0.007	0.000	0.000	0.000	0.000
124	A	258	ILE	0	-0.033	-0.020	25.366	0.003	0.003	0.000	0.000	0.000	0.000
125	A	259	PHE	0	0.003	-0.012	23.439	0.003	0.003	0.000	0.000	0.000	0.000
126	A	260	GLY	0	0.038	0.023	26.289	0.009	0.009	0.000	0.000	0.000	0.000
127	A	261	ASN	0	-0.043	-0.033	27.753	0.003	0.003	0.000	0.000	0.000	0.000
128	A	262	ILE	0	0.023	0.012	21.389	0.007	0.007	0.000	0.000	0.000	0.000
129	A	263	GLU	-1	-0.824	-0.899	25.038	0.057	0.057	0.000	0.000	0.000	0.000
130	A	264	ASP	-1	-0.818	-0.900	27.313	0.076	0.076	0.000	0.000	0.000	0.000
131	A	265	ILE	0	-0.012	0.008	22.779	0.007	0.007	0.000	0.000	0.000	0.000
132	A	266	TYR	0	-0.032	-0.052	22.099	0.013	0.013	0.000	0.000	0.000	0.000
133	A	267	ARG	1	0.786	0.888	24.401	-0.072	-0.072	0.000	0.000	0.000	0.000
134	A	268	CYS	0	-0.016	-0.022	27.189	0.001	0.001	0.000	0.000	0.000	0.000
135	A	269	GLN	0	-0.015	-0.016	20.433	-0.009	-0.009	0.000	0.000	0.000	0.000
136	A	270	LYS	1	0.867	0.938	23.331	-0.086	-0.086	0.000	0.000	0.000	0.000
137	A	271	ALA	0	-0.016	0.010	24.595	0.000	0.000	0.000	0.000	0.000	0.000
138	A	272	PHE	0	0.037	0.013	21.229	0.005	0.005	0.000	0.000	0.000	0.000
139	A	273	VAL	0	0.009	-0.003	19.796	0.011	0.011	0.000	0.000	0.000	0.000
140	A	274	LYS	1	0.852	0.930	22.497	-0.137	-0.137	0.000	0.000	0.000	0.000
141	A	275	ALA	0	0.031	0.010	25.315	-0.002	-0.002	0.000	0.000	0.000	0.000
142	A	276	LEU	0	0.032	0.003	20.653	0.004	0.004	0.000	0.000	0.000	0.000
143	A	277	GLU	-1	-0.871	-0.919	21.118	0.197	0.197	0.000	0.000	0.000	0.000
144	A	278	GLN	0	-0.057	-0.030	23.797	-0.002	-0.002	0.000	0.000	0.000	0.000
145	A	279	ARG	1	0.855	0.937	25.571	-0.158	-0.158	0.000	0.000	0.000	0.000
146	A	280	PHE	0	-0.002	-0.005	19.399	0.006	0.006	0.000	0.000	0.000	0.000
147	A	281	ASN	0	0.002	-0.004	23.983	-0.018	-0.018	0.000	0.000	0.000	0.000
148	A	282	ARG	1	0.884	0.916	22.729	-0.133	-0.133	0.000	0.000	0.000	0.000
149	A	283	GLU	-1	-0.834	-0.903	23.179	0.146	0.146	0.000	0.000	0.000	0.000
150	A	284	ARG	1	0.905	0.960	24.793	-0.142	-0.142	0.000	0.000	0.000	0.000
151	A	285	PRO	0	0.062	0.051	20.210	0.000	0.000	0.000	0.000	0.000	0.000
152	A	286	HIS	0	0.004	0.009	22.437	-0.005	-0.005	0.000	0.000	0.000	0.000
153	A	287	LEU	0	-0.025	-0.015	23.492	-0.006	-0.006	0.000	0.000	0.000	0.000
154	A	288	SER	0	-0.029	-0.021	23.247	-0.015	-0.015	0.000	0.000	0.000	0.000
155	A	289	GLU	-1	-0.894	-0.926	25.470	0.149	0.149	0.000	0.000	0.000	0.000
156	A	290	LEU	0	0.021	0.000	20.728	-0.004	-0.004	0.000	0.000	0.000	0.000
157	A	291	GLY	0	0.018	-0.004	25.046	0.000	0.000	0.000	0.000	0.000	0.000
158	A	292	ALA	0	0.033	0.016	26.914	-0.005	-0.005	0.000	0.000	0.000	0.000
159	A	293	CYS	0	-0.002	0.012	25.848	-0.008	-0.008	0.000	0.000	0.000	0.000
160	A	294	PHE	0	-0.007	-0.006	20.689	0.002	0.002	0.000	0.000	0.000	0.000
161	A	295	LEU	0	-0.033	-0.010	26.851	-0.009	-0.009	0.000	0.000	0.000	0.000
162	A	296	GLU	-1	-0.887	-0.940	30.404	0.128	0.128	0.000	0.000	0.000	0.000
163	A	297	HIS	0	-0.016	-0.006	27.713	-0.010	-0.010	0.000	0.000	0.000	0.000
164	A	298	GLN	0	-0.011	-0.003	29.175	0.006	0.006	0.000	0.000	0.000	0.000
165	A	299	ALA	0	-0.006	-0.012	30.520	-0.002	-0.002	0.000	0.000	0.000	0.000
166	A	300	ASP	-1	-0.816	-0.904	28.455	0.116	0.116	0.000	0.000	0.000	0.000
167	A	301	PHE	0	0.014	-0.010	23.110	0.000	0.000	0.000	0.000	0.000	0.000
168	A	302	GLN	0	-0.010	0.002	27.382	0.007	0.007	0.000	0.000	0.000	0.000
169	A	303	ILE	0	0.028	0.017	27.895	-0.005	-0.005	0.000	0.000	0.000	0.000
170	A	304	TYR	0	0.049	0.023	20.513	-0.007	-0.007	0.000	0.000	0.000	0.000
171	A	305	SER	0	-0.012	-0.007	26.361	-0.002	-0.002	0.000	0.000	0.000	0.000
172	A	306	GLU	-1	-0.902	-0.926	28.949	0.068	0.068	0.000	0.000	0.000	0.000
173	A	307	TYR	0	-0.007	-0.017	21.217	-0.006	-0.006	0.000	0.000	0.000	0.000
174	A	308	CYS	0	-0.033	-0.026	24.104	-0.001	-0.001	0.000	0.000	0.000	0.000
175	A	309	ASN	0	-0.060	-0.038	25.977	-0.009	-0.009	0.000	0.000	0.000	0.000
176	A	310	ASN	0	0.006	0.012	28.092	-0.010	-0.010	0.000	0.000	0.000	0.000
177	A	311	HIS	0	0.044	0.022	20.622	-0.003	-0.003	0.000	0.000	0.000	0.000
178	A	312	PRO	0	0.014	0.003	25.383	-0.007	-0.007	0.000	0.000	0.000	0.000
179	A	313	ASN	0	0.004	-0.003	27.290	-0.009	-0.009	0.000	0.000	0.000	0.000
180	A	314	ALA	0	0.014	0.029	25.077	-0.007	-0.007	0.000	0.000	0.000	0.000
181	A	315	CYS	0	-0.035	-0.022	23.259	-0.007	-0.007	0.000	0.000	0.000	0.000
182	A	316	VAL	0	0.007	0.012	25.090	-0.010	-0.010	0.000	0.000	0.000	0.000
183	A	317	GLU	-1	-0.736	-0.837	28.597	-0.001	-0.001	0.000	0.000	0.000	0.000
184	A	318	LEU	0	0.012	0.002	22.044	-0.006	-0.006	0.000	0.000	0.000	0.000
185	A	319	SER	0	0.037	0.034	25.649	-0.011	-0.011	0.000	0.000	0.000	0.000
186	A	320	ARG	1	0.811	0.888	26.459	-0.007	-0.007	0.000	0.000	0.000	0.000
187	A	321	LEU	0	-0.003	-0.013	27.439	-0.005	-0.005	0.000	0.000	0.000	0.000
188	A	322	THR	0	-0.014	-0.024	23.444	-0.006	-0.006	0.000	0.000	0.000	0.000
189	A	323	LYS	1	0.824	0.908	26.252	0.014	0.014	0.000	0.000	0.000	0.000
190	A	324	LEU	0	-0.032	-0.008	29.363	0.000	0.000	0.000	0.000	0.000	0.000
191	A	325	SER	0	0.042	0.014	29.233	0.003	0.003	0.000	0.000	0.000	0.000
192	A	326	LYS	1	0.936	0.978	29.279	0.009	0.009	0.000	0.000	0.000	0.000
193	A	327	TYR	0	-0.028	-0.040	27.978	0.000	0.000	0.000	0.000	0.000	0.000
194	A	328	VAL	0	0.005	0.023	24.029	0.001	0.001	0.000	0.000	0.000	0.000
195	A	329	TYR	0	0.012	-0.009	24.716	-0.004	-0.004	0.000	0.000	0.000	0.000
196	A	330	PHE	0	0.010	0.009	26.250	-0.001	-0.001	0.000	0.000	0.000	0.000
197	A	331	PHE	0	0.059	-0.002	22.393	0.004	0.004	0.000	0.000	0.000	0.000
198	A	332	GLU	-1	-0.868	-0.924	20.134	-0.079	-0.079	0.000	0.000	0.000	0.000
199	A	333	ALA	0	0.007	0.001	22.224	0.000	0.000	0.000	0.000	0.000	0.000
200	A	334	CYS	0	-0.060	-0.027	22.738	0.005	0.005	0.000	0.000	0.000	0.000
201	A	335	ARG	1	0.896	0.930	16.517	0.066	0.066	0.000	0.000	0.000	0.000
202	A	336	LEU	0	-0.043	-0.019	19.728	0.000	0.000	0.000	0.000	0.000	0.000
203	A	337	LEU	0	-0.048	-0.016	21.500	0.000	0.000	0.000	0.000	0.000	0.000
204	A	338	GLN	0	-0.037	-0.025	19.655	-0.001	-0.001	0.000	0.000	0.000	0.000
205	A	339	LYS	1	0.895	0.957	15.106	0.091	0.091	0.000	0.000	0.000	0.000
206	A	340	MET	0	-0.048	0.000	15.995	0.002	0.002	0.000	0.000	0.000	0.000
207	A	341	ILE	0	-0.017	-0.008	9.819	-0.019	-0.019	0.000	0.000	0.000	0.000
208	A	342	ASP	-1	-0.931	-0.964	10.207	-0.183	-0.183	0.000	0.000	0.000	0.000
209	A	343	ILE	0	-0.023	-0.006	9.623	-0.025	-0.025	0.000	0.000	0.000	0.000
210	A	344	SER	0	-0.011	-0.030	12.572	0.008	0.008	0.000	0.000	0.000	0.000
211	A	345	LEU	0	0.003	-0.002	15.978	0.020	0.020	0.000	0.000	0.000	0.000
212	A	346	ASP	-1	-0.771	-0.882	18.396	-0.001	-0.001	0.000	0.000	0.000	0.000
213	A	347	GLY	0	-0.012	0.004	14.266	0.018	0.018	0.000	0.000	0.000	0.000
214	A	348	PHE	0	-0.009	-0.018	14.380	0.039	0.039	0.000	0.000	0.000	0.000
215	A	349	LEU	0	0.017	0.018	15.856	0.028	0.028	0.000	0.000	0.000	0.000
216	A	350	LEU	0	0.035	0.032	16.054	0.008	0.008	0.000	0.000	0.000	0.000
217	A	351	THR	0	-0.011	-0.005	13.085	0.029	0.029	0.000	0.000	0.000	0.000
218	A	352	PRO	0	-0.039	-0.015	15.685	0.037	0.037	0.000	0.000	0.000	0.000
219	A	353	VAL	0	0.039	0.007	19.196	0.015	0.015	0.000	0.000	0.000	0.000
220	A	354	GLN	0	-0.024	-0.002	11.767	-0.002	-0.002	0.000	0.000	0.000	0.000
221	A	355	LYS	1	0.795	0.896	15.669	-0.377	-0.377	0.000	0.000	0.000	0.000
222	A	356	ILE	0	-0.026	-0.020	17.043	0.017	0.017	0.000	0.000	0.000	0.000
223	A	357	CYS	0	-0.024	-0.013	18.908	-0.011	-0.011	0.000	0.000	0.000	0.000
224	A	358	LYS	1	0.875	0.952	10.492	-0.890	-0.890	0.000	0.000	0.000	0.000
225	A	359	TYR	0	-0.012	-0.034	16.961	0.025	0.025	0.000	0.000	0.000	0.000
226	A	360	PRO	0	-0.007	-0.007	19.444	0.009	0.009	0.000	0.000	0.000	0.000
227	A	361	LEU	0	0.046	0.025	16.035	-0.002	-0.002	0.000	0.000	0.000	0.000
228	A	362	GLN	0	-0.049	-0.030	14.033	-0.036	-0.036	0.000	0.000	0.000	0.000
229	A	363	LEU	0	0.012	0.003	17.505	-0.003	-0.003	0.000	0.000	0.000	0.000
230	A	364	ALA	0	0.010	0.013	20.402	-0.018	-0.018	0.000	0.000	0.000	0.000
231	A	365	GLU	-1	-0.727	-0.852	14.863	0.710	0.710	0.000	0.000	0.000	0.000
232	A	366	LEU	0	0.040	0.017	19.172	-0.011	-0.011	0.000	0.000	0.000	0.000
233	A	367	LEU	0	0.003	0.026	20.828	-0.023	-0.023	0.000	0.000	0.000	0.000
234	A	368	LYS	1	0.926	0.983	19.951	-0.334	-0.334	0.000	0.000	0.000	0.000
235	A	369	TYR	0	-0.033	-0.029	17.832	-0.046	-0.046	0.000	0.000	0.000	0.000
236	A	370	THR	0	-0.034	-0.010	22.572	-0.013	-0.013	0.000	0.000	0.000	0.000
237	A	371	HIS	0	-0.002	-0.010	25.510	-0.002	-0.002	0.000	0.000	0.000	0.000
238	A	372	PRO	0	0.033	0.007	28.936	-0.001	-0.001	0.000	0.000	0.000	0.000
239	A	373	GLN	0	-0.020	-0.011	31.931	-0.007	-0.007	0.000	0.000	0.000	0.000
240	A	374	HIS	0	-0.041	-0.018	26.770	-0.014	-0.014	0.000	0.000	0.000	0.000
241	A	375	ARG	1	0.895	0.925	31.254	-0.125	-0.125	0.000	0.000	0.000	0.000
242	A	376	ASP	-1	-0.718	-0.842	25.763	0.216	0.216	0.000	0.000	0.000	0.000
243	A	377	PHE	0	-0.027	-0.003	28.614	0.008	0.008	0.000	0.000	0.000	0.000
244	A	378	LYS	1	0.866	0.901	29.530	-0.122	-0.122	0.000	0.000	0.000	0.000
245	A	379	ASP	-1	-0.808	-0.901	30.194	0.140	0.140	0.000	0.000	0.000	0.000
246	A	380	VAL	0	-0.019	-0.017	24.390	0.006	0.006	0.000	0.000	0.000	0.000
247	A	381	GLU	-1	-0.881	-0.913	26.925	0.145	0.145	0.000	0.000	0.000	0.000
248	A	382	ALA	0	0.011	0.005	29.184	0.000	0.000	0.000	0.000	0.000	0.000
249	A	383	ALA	0	0.017	0.006	26.247	-0.002	-0.002	0.000	0.000	0.000	0.000
250	A	384	LEU	0	-0.039	-0.015	23.372	0.004	0.004	0.000	0.000	0.000	0.000
251	A	385	HIS	0	-0.043	-0.020	26.098	-0.003	-0.003	0.000	0.000	0.000	0.000
252	A	386	ALA	0	0.028	0.018	29.083	-0.002	-0.002	0.000	0.000	0.000	0.000
253	A	387	MET	0	0.006	0.001	23.217	-0.009	-0.009	0.000	0.000	0.000	0.000
254	A	388	LYS	1	0.934	0.976	24.932	-0.178	-0.178	0.000	0.000	0.000	0.000
255	A	389	ASN	0	-0.049	-0.020	26.222	-0.009	-0.009	0.000	0.000	0.000	0.000
256	A	390	VAL	0	0.033	0.021	26.065	-0.008	-0.008	0.000	0.000	0.000	0.000
257	A	391	ALA	0	0.032	0.016	22.930	-0.006	-0.006	0.000	0.000	0.000	0.000
258	A	392	GLN	0	-0.026	-0.022	24.712	0.003	0.003	0.000	0.000	0.000	0.000
259	A	393	LEU	0	-0.014	0.000	27.122	-0.010	-0.010	0.000	0.000	0.000	0.000
260	A	394	ILE	0	-0.013	-0.005	23.548	-0.011	-0.011	0.000	0.000	0.000	0.000
261	A	395	ASN	0	0.013	-0.016	22.797	-0.004	-0.004	0.000	0.000	0.000	0.000
262	A	396	GLU	-1	-0.791	-0.870	24.765	0.079	0.079	0.000	0.000	0.000	0.000
263	A	397	ARG	1	0.867	0.929	27.990	-0.090	-0.090	0.000	0.000	0.000	0.000
264	A	398	LYS	1	0.871	0.946	19.469	-0.130	-0.130	0.000	0.000	0.000	0.000
265	A	399	ARG	1	0.805	0.880	25.608	-0.097	-0.097	0.000	0.000	0.000	0.000
266	A	400	ARG	1	0.921	0.957	26.502	-0.077	-0.077	0.000	0.000	0.000	0.000
267	A	401	LEU	0	-0.016	-0.002	27.719	-0.007	-0.007	0.000	0.000	0.000	0.000
268	A	402	GLU	-1	-0.796	-0.900	22.025	0.071	0.071	0.000	0.000	0.000	0.000
269	A	403	ASN	0	-0.033	-0.021	26.705	-0.011	-0.011	0.000	0.000	0.000	0.000
270	A	404	ILE	0	0.020	0.014	29.410	-0.006	-0.006	0.000	0.000	0.000	0.000
271	A	405	ASP	-1	-0.866	-0.929	28.207	0.010	0.010	0.000	0.000	0.000	0.000
272	A	406	LYS	1	0.848	0.907	21.725	-0.050	-0.050	0.000	0.000	0.000	0.000
273	A	407	ILE	0	-0.016	0.000	28.651	-0.006	-0.006	0.000	0.000	0.000	0.000
274	A	408	ALA	0	0.002	0.008	32.208	-0.004	-0.004	0.000	0.000	0.000	0.000
275	A	409	GLN	0	-0.081	-0.053	26.350	-0.009	-0.009	0.000	0.000	0.000	0.000
276	A	410	TRP	0	0.009	0.007	29.740	-0.002	-0.002	0.000	0.000	0.000	0.000
277	A	411	GLN	0	0.020	-0.001	31.326	-0.001	-0.001	0.000	0.000	0.000	0.000
278	A	412	SER	0	-0.050	-0.027	33.376	-0.002	-0.002	0.000	0.000	0.000	0.000
279	A	413	SER	0	-0.098	-0.053	31.112	-0.005	-0.005	0.000	0.000	0.000	0.000
280	A	414	ILE	0	-0.086	-0.030	33.062	-0.003	-0.003	0.000	0.000	0.000	0.000
281	A	415	GLU	-1	-0.874	-0.938	35.730	-0.029	-0.029	0.000	0.000	0.000	0.000
282	A	416	ASP	-1	-0.881	-0.961	38.560	-0.016	-0.016	0.000	0.000	0.000	0.000
283	A	417	TRP	0	0.002	-0.016	37.991	0.002	0.002	0.000	0.000	0.000	0.000
284	A	418	GLU	-1	-0.947	-0.971	41.757	-0.008	-0.008	0.000	0.000	0.000	0.000
285	A	419	GLY	0	-0.076	-0.030	44.197	0.001	0.001	0.000	0.000	0.000	0.000
286	A	420	GLU	-1	-0.853	-0.935	44.167	0.007	0.007	0.000	0.000	0.000	0.000
287	A	421	ASP	-1	-0.798	-0.879	40.672	0.004	0.004	0.000	0.000	0.000	0.000
288	A	422	LEU	0	-0.056	-0.036	35.583	0.002	0.002	0.000	0.000	0.000	0.000
289	A	423	LEU	0	-0.007	-0.015	34.939	0.003	0.003	0.000	0.000	0.000	0.000
290	A	424	VAL	0	-0.040	0.006	38.976	0.002	0.002	0.000	0.000	0.000	0.000
291	A	425	ARG	1	0.720	0.807	41.633	-0.019	-0.019	0.000	0.000	0.000	0.000
292	A	426	SER	0	-0.068	-0.028	37.399	0.000	0.000	0.000	0.000	0.000	0.000
293	A	427	SER	0	-0.100	-0.065	35.717	0.000	0.000	0.000	0.000	0.000	0.000
294	A	428	GLU	-1	-0.771	-0.869	31.245	0.073	0.073	0.000	0.000	0.000	0.000
295	A	429	LEU	0	-0.010	0.003	28.826	-0.005	-0.005	0.000	0.000	0.000	0.000
296	A	430	ILE	0	-0.043	-0.015	30.984	0.006	0.006	0.000	0.000	0.000	0.000
297	A	431	TYR	0	-0.016	-0.028	29.327	0.008	0.008	0.000	0.000	0.000	0.000
298	A	432	SER	0	0.044	0.026	28.781	-0.003	-0.003	0.000	0.000	0.000	0.000
299	A	433	GLY	0	0.041	0.026	30.591	0.004	0.004	0.000	0.000	0.000	0.000
300	A	434	GLU	-1	-0.788	-0.882	31.767	-0.019	-0.019	0.000	0.000	0.000	0.000
301	A	435	LEU	0	-0.056	-0.021	33.699	0.003	0.003	0.000	0.000	0.000	0.000
302	A	436	THR	0	-0.061	-0.046	37.287	-0.004	-0.004	0.000	0.000	0.000	0.000
303	A	437	ARG	1	0.925	0.962	40.701	0.003	0.003	0.000	0.000	0.000	0.000
304	A	438	VAL	0	-0.012	-0.019	44.001	-0.002	-0.002	0.000	0.000	0.000	0.000
305	A	439	THR	0	-0.001	0.003	47.674	0.002	0.002	0.000	0.000	0.000	0.000
306	A	440	GLN	0	-0.009	-0.013	49.910	-0.002	-0.002	0.000	0.000	0.000	0.000
307	A	441	PRO	0	-0.003	0.002	52.407	0.000	0.000	0.000	0.000	0.000	0.000
308	A	442	GLN	0	-0.042	-0.017	53.690	-0.001	-0.001	0.000	0.000	0.000	0.000
309	A	443	ALA	0	0.054	0.033	52.823	0.000	0.000	0.000	0.000	0.000	0.000
310	A	444	LYS	1	0.929	0.969	49.331	0.011	0.011	0.000	0.000	0.000	0.000
311	A	445	SER	0	0.028	0.019	45.445	0.000	0.000	0.000	0.000	0.000	0.000
312	A	446	GLN	0	-0.001	0.002	43.202	-0.002	-0.002	0.000	0.000	0.000	0.000
313	A	447	GLN	0	0.010	0.013	34.982	0.004	0.004	0.000	0.000	0.000	0.000
314	A	448	ARG	1	0.815	0.901	37.896	0.009	0.009	0.000	0.000	0.000	0.000
315	A	449	MET	0	0.029	0.053	30.675	0.001	0.001	0.000	0.000	0.000	0.000
316	A	450	PHE	0	0.002	-0.015	34.853	-0.001	-0.001	0.000	0.000	0.000	0.000
317	A	451	PHE	0	0.030	0.003	30.620	0.002	0.002	0.000	0.000	0.000	0.000
318	A	452	LEU	0	-0.028	-0.008	34.644	-0.002	-0.002	0.000	0.000	0.000	0.000
319	A	453	PHE	0	0.037	0.006	32.821	0.003	0.003	0.000	0.000	0.000	0.000
320	A	454	ASP	-1	-0.675	-0.812	36.503	0.036	0.036	0.000	0.000	0.000	0.000
321	A	455	HIS	1	0.868	0.919	38.537	-0.034	-0.034	0.000	0.000	0.000	0.000
322	A	456	GLN	0	-0.010	-0.004	39.918	-0.005	-0.005	0.000	0.000	0.000	0.000
323	A	457	LEU	0	-0.032	-0.002	38.036	0.002	0.002	0.000	0.000	0.000	0.000
324	A	458	ILE	0	0.033	0.021	37.583	-0.002	-0.002	0.000	0.000	0.000	0.000
325	A	459	TYR	0	-0.024	-0.017	38.296	0.001	0.001	0.000	0.000	0.000	0.000
326	A	460	CYS	0	0.034	0.025	36.088	-0.001	-0.001	0.000	0.000	0.000	0.000
327	A	461	LYS	1	0.786	0.885	37.587	0.030	0.030	0.000	0.000	0.000	0.000
328	A	462	LYS	1	0.871	0.921	30.517	0.024	0.024	0.000	0.000	0.000	0.000
329	A	463	ASP	-1	-0.780	-0.877	34.324	-0.036	-0.036	0.000	0.000	0.000	0.000
330	A	464	LEU	0	-0.067	-0.026	34.347	-0.003	-0.003	0.000	0.000	0.000	0.000
331	A	465	LEU	0	-0.005	-0.010	33.678	-0.001	-0.001	0.000	0.000	0.000	0.000
332	A	466	ARG	1	0.877	0.923	27.462	0.066	0.066	0.000	0.000	0.000	0.000
333	A	467	ARG	1	0.880	0.924	23.020	0.087	0.087	0.000	0.000	0.000	0.000
334	A	468	ASP	-1	-0.759	-0.851	26.273	-0.070	-0.070	0.000	0.000	0.000	0.000
335	A	469	VAL	0	0.004	0.027	29.165	0.003	0.003	0.000	0.000	0.000	0.000
336	A	470	LEU	0	0.003	-0.012	31.305	0.002	0.002	0.000	0.000	0.000	0.000
337	A	471	TYR	0	0.010	0.001	34.741	0.001	0.001	0.000	0.000	0.000	0.000
338	A	472	TYR	0	0.071	0.025	38.515	0.003	0.003	0.000	0.000	0.000	0.000
339	A	473	LYS	1	0.740	0.856	40.228	0.012	0.012	0.000	0.000	0.000	0.000
340	A	474	GLY	0	0.008	0.004	42.463	0.000	0.000	0.000	0.000	0.000	0.000
341	A	475	ARG	1	0.811	0.895	42.175	-0.007	-0.007	0.000	0.000	0.000	0.000
342	A	476	LEU	0	-0.060	-0.023	43.403	-0.001	-0.001	0.000	0.000	0.000	0.000
343	A	477	ASP	-1	-0.773	-0.856	43.999	0.019	0.019	0.000	0.000	0.000	0.000
344	A	478	MET	0	0.008	0.008	41.483	0.000	0.000	0.000	0.000	0.000	0.000
345	A	479	ASP	-1	-0.750	-0.814	44.984	0.029	0.029	0.000	0.000	0.000	0.000
346	A	480	GLY	0	-0.032	-0.045	47.606	-0.002	-0.002	0.000	0.000	0.000	0.000
347	A	481	LEU	0	-0.099	-0.025	46.521	0.000	0.000	0.000	0.000	0.000	0.000
348	A	482	GLU	-1	-0.818	-0.888	46.767	0.031	0.031	0.000	0.000	0.000	0.000
349	A	483	VAL	0	-0.055	-0.043	42.804	-0.002	-0.002	0.000	0.000	0.000	0.000
350	A	484	VAL	0	-0.025	-0.012	46.057	0.001	0.001	0.000	0.000	0.000	0.000
351	A	498	ILE	0	-0.026	-0.015	38.473	0.000	0.000	0.000	0.000	0.000	0.000
352	A	499	LYS	1	0.984	0.980	41.426	-0.007	-0.007	0.000	0.000	0.000	0.000
353	A	500	ASN	0	-0.029	-0.003	41.367	0.001	0.001	0.000	0.000	0.000	0.000
354	A	501	ALA	0	0.048	0.013	45.068	-0.002	-0.002	0.000	0.000	0.000	0.000
355	A	502	PHE	0	0.054	0.046	41.889	0.001	0.001	0.000	0.000	0.000	0.000
356	A	503	ARG	1	0.821	0.868	47.643	-0.015	-0.015	0.000	0.000	0.000	0.000
357	A	504	LEU	0	0.025	0.008	50.757	0.001	0.001	0.000	0.000	0.000	0.000
358	A	505	HIS	0	-0.048	-0.028	52.951	0.001	0.001	0.000	0.000	0.000	0.000
359	A	506	ARG	1	0.954	0.986	50.802	-0.017	-0.017	0.000	0.000	0.000	0.000
360	A	507	GLY	0	0.008	-0.002	57.111	-0.001	-0.001	0.000	0.000	0.000	0.000
361	A	508	ALA	0	0.014	0.009	54.510	0.000	0.000	0.000	0.000	0.000	0.000
362	A	509	THR	0	-0.019	-0.019	55.805	0.000	0.000	0.000	0.000	0.000	0.000
363	A	510	GLY	0	0.040	0.018	55.682	-0.001	-0.001	0.000	0.000	0.000	0.000
364	A	511	ASP	-1	-0.834	-0.892	54.281	0.010	0.010	0.000	0.000	0.000	0.000
365	A	512	SER	0	-0.013	0.011	51.482	0.000	0.000	0.000	0.000	0.000	0.000
366	A	513	HIS	0	0.007	0.006	47.284	-0.001	-0.001	0.000	0.000	0.000	0.000
367	A	514	LEU	0	-0.015	0.005	47.345	0.002	0.002	0.000	0.000	0.000	0.000
368	A	515	LEU	0	0.027	0.014	41.832	-0.002	-0.002	0.000	0.000	0.000	0.000
369	A	516	CYS	0	-0.038	-0.034	41.680	0.001	0.001	0.000	0.000	0.000	0.000
370	A	517	THR	0	0.006	0.033	36.282	-0.001	-0.001	0.000	0.000	0.000	0.000
371	A	518	ARG	1	0.890	0.918	31.456	0.008	0.008	0.000	0.000	0.000	0.000
372	A	519	LYS	1	0.892	0.938	30.118	-0.020	-0.020	0.000	0.000	0.000	0.000
373	A	520	PRO	0	0.001	-0.007	36.247	0.002	0.002	0.000	0.000	0.000	0.000
374	A	521	GLU	-1	-0.761	-0.872	30.384	0.029	0.029	0.000	0.000	0.000	0.000
375	A	522	GLN	0	0.100	0.040	31.679	0.001	0.001	0.000	0.000	0.000	0.000
376	A	523	LYS	1	0.897	0.960	34.206	-0.023	-0.023	0.000	0.000	0.000	0.000
377	A	524	GLN	0	0.006	-0.015	35.697	-0.002	-0.002	0.000	0.000	0.000	0.000
378	A	525	ARG	1	0.823	0.902	27.133	-0.070	-0.070	0.000	0.000	0.000	0.000
379	A	526	TRP	0	0.021	0.012	33.931	0.003	0.003	0.000	0.000	0.000	0.000
380	A	527	LEU	0	-0.050	-0.024	36.464	0.000	0.000	0.000	0.000	0.000	0.000
381	A	528	LYS	1	0.949	0.975	31.954	-0.069	-0.069	0.000	0.000	0.000	0.000
382	A	529	ALA	0	-0.004	0.018	34.227	0.002	0.002	0.000	0.000	0.000	0.000
383	A	530	PHE	0	0.043	-0.008	35.636	0.000	0.000	0.000	0.000	0.000	0.000
384	A	531	ALA	0	-0.007	0.009	38.686	-0.001	-0.001	0.000	0.000	0.000	0.000
385	A	532	ARG	1	0.839	0.902	31.426	-0.070	-0.070	0.000	0.000	0.000	0.000
386	A	533	GLU	-1	-0.744	-0.857	37.254	0.035	0.035	0.000	0.000	0.000	0.000
387	A	534	ARG	1	0.816	0.878	38.904	-0.032	-0.032	0.000	0.000	0.000	0.000
388	A	535	GLU	-1	-0.895	-0.926	36.933	0.068	0.068	0.000	0.000	0.000	0.000
389	A	536	GLN	0	-0.049	-0.045	34.817	0.004	0.004	0.000	0.000	0.000	0.000
390	A	537	VAL	0	-0.067	-0.012	38.915	-0.001	-0.001	0.000	0.000	0.000	0.000
391	A	538	GLN	0	-0.104	-0.049	42.103	0.000	0.000	0.000	0.000	0.000	0.000

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