FMO DATABASE

FMODB ID: 4JRYN

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

Total energy (hartree)

FMO2-HF: Electronic energy	-6874083.47771
FMO2-HF: Nuclear repulsion	6710800.656543
FMO2-HF: Total energy	-163282.821167
FMO2-MP2: Total energy	-163754.626451

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.
-4.853	-1.09	1.333	-1.699	-3.396	0.003

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 : 0.025 / q_NPA : -0.011

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	0.011	-0.004	2.831	-2.672	-0.203	1.296	-1.244	-2.521	0.005
4	A	117	ASN	0	-0.005	-0.010	3.512	-1.568	-0.274	0.037	-0.455	-0.875	-0.002
5	A	118	GLU	-1	-0.919	-0.949	5.541	-0.227	-0.227	0.000	0.000	0.000	0.000
6	A	119	LEU	0	0.022	0.025	7.880	0.202	0.202	0.000	0.000	0.000	0.000
7	A	120	ILE	0	0.018	0.004	8.218	0.018	0.018	0.000	0.000	0.000	0.000
8	A	121	SER	0	-0.092	-0.043	10.337	-0.042	-0.042	0.000	0.000	0.000	0.000
9	A	122	ASP	-1	-0.929	-0.959	12.201	-0.057	-0.057	0.000	0.000	0.000	0.000
10	A	123	GLY	0	-0.046	-0.021	13.678	0.024	0.024	0.000	0.000	0.000	0.000
11	A	124	SER	0	-0.062	-0.029	12.418	0.044	0.044	0.000	0.000	0.000	0.000
12	A	125	VAL	0	-0.011	-0.012	13.355	0.009	0.009	0.000	0.000	0.000	0.000
13	A	126	VAL	0	-0.001	0.014	8.586	0.105	0.105	0.000	0.000	0.000	0.000
14	A	127	CYS	0	-0.016	-0.003	11.969	-0.106	-0.106	0.000	0.000	0.000	0.000
15	A	128	ALA	0	0.006	0.001	11.015	0.217	0.217	0.000	0.000	0.000	0.000
16	A	129	GLU	-1	-0.846	-0.918	12.853	0.328	0.328	0.000	0.000	0.000	0.000
17	A	130	ALA	0	0.045	0.043	14.480	0.051	0.051	0.000	0.000	0.000	0.000
18	A	131	LEU	0	-0.037	-0.011	13.431	-0.013	-0.013	0.000	0.000	0.000	0.000
19	A	132	TRP	0	-0.046	-0.036	16.099	-0.031	-0.031	0.000	0.000	0.000	0.000
20	A	133	ASP	-1	-0.800	-0.895	19.241	0.150	0.150	0.000	0.000	0.000	0.000
21	A	134	HIS	0	-0.097	-0.056	18.851	-0.015	-0.015	0.000	0.000	0.000	0.000
22	A	135	VAL	0	0.011	-0.001	20.916	-0.003	-0.003	0.000	0.000	0.000	0.000
23	A	136	THR	0	-0.014	-0.052	22.330	-0.010	-0.010	0.000	0.000	0.000	0.000
24	A	137	MET	0	-0.010	0.001	24.961	0.007	0.007	0.000	0.000	0.000	0.000
25	A	138	ASP	-1	-0.843	-0.916	23.614	-0.029	-0.029	0.000	0.000	0.000	0.000
26	A	139	ASP	-1	-0.890	-0.944	24.581	-0.003	-0.003	0.000	0.000	0.000	0.000
27	A	140	GLN	0	-0.048	-0.039	22.166	-0.007	-0.007	0.000	0.000	0.000	0.000
28	A	141	GLU	-1	-0.866	-0.896	19.775	-0.006	-0.006	0.000	0.000	0.000	0.000
29	A	142	LEU	0	-0.059	-0.018	17.089	0.009	0.009	0.000	0.000	0.000	0.000
30	A	143	GLY	0	-0.001	0.013	19.901	0.007	0.007	0.000	0.000	0.000	0.000
31	A	144	PHE	0	-0.043	-0.033	16.224	0.010	0.010	0.000	0.000	0.000	0.000
32	A	145	LYS	1	0.863	0.920	21.933	-0.156	-0.156	0.000	0.000	0.000	0.000
33	A	146	ALA	0	-0.002	-0.009	20.207	0.021	0.021	0.000	0.000	0.000	0.000
34	A	147	GLY	0	-0.056	-0.046	19.556	-0.016	-0.016	0.000	0.000	0.000	0.000
35	A	148	ASP	-1	-0.839	-0.887	20.422	0.176	0.176	0.000	0.000	0.000	0.000
36	A	149	VAL	0	-0.028	-0.031	17.292	0.035	0.035	0.000	0.000	0.000	0.000
37	A	150	ILE	0	-0.023	-0.013	14.697	-0.046	-0.046	0.000	0.000	0.000	0.000
38	A	151	GLU	-1	-0.823	-0.884	14.617	0.280	0.280	0.000	0.000	0.000	0.000
39	A	152	VAL	0	-0.030	-0.028	8.916	-0.066	-0.066	0.000	0.000	0.000	0.000
40	A	153	MET	0	-0.043	-0.024	11.763	0.016	0.016	0.000	0.000	0.000	0.000
41	A	154	ASP	-1	-0.811	-0.886	10.743	-0.422	-0.422	0.000	0.000	0.000	0.000
42	A	155	ALA	0	-0.005	-0.016	6.011	0.118	0.118	0.000	0.000	0.000	0.000
43	A	156	THR	0	-0.050	-0.026	6.544	-0.413	-0.413	0.000	0.000	0.000	0.000
44	A	157	ASN	0	-0.094	-0.048	8.044	-0.193	-0.193	0.000	0.000	0.000	0.000
45	A	158	ARG	1	0.892	0.923	6.333	0.305	0.305	0.000	0.000	0.000	0.000
46	A	159	GLU	-1	-0.826	-0.877	7.413	0.033	0.033	0.000	0.000	0.000	0.000
47	A	160	TRP	0	0.055	0.030	10.200	0.091	0.091	0.000	0.000	0.000	0.000
48	A	161	TRP	0	0.026	0.032	5.329	0.175	0.175	0.000	0.000	0.000	0.000
49	A	162	TRP	0	0.006	0.000	11.485	0.015	0.015	0.000	0.000	0.000	0.000
50	A	163	GLY	0	0.016	-0.006	13.354	0.046	0.046	0.000	0.000	0.000	0.000
51	A	164	ARG	1	0.852	0.912	15.458	-0.160	-0.160	0.000	0.000	0.000	0.000
52	A	165	VAL	0	-0.009	-0.012	18.412	0.034	0.034	0.000	0.000	0.000	0.000
53	A	166	ALA	0	-0.034	-0.013	21.003	-0.007	-0.007	0.000	0.000	0.000	0.000
54	A	167	ASP	-1	-0.887	-0.941	24.715	0.070	0.070	0.000	0.000	0.000	0.000
55	A	168	GLY	0	-0.003	-0.009	23.881	-0.013	-0.013	0.000	0.000	0.000	0.000
56	A	169	GLU	-1	-0.845	-0.919	19.306	0.060	0.060	0.000	0.000	0.000	0.000
57	A	170	GLY	0	0.039	0.033	18.491	-0.011	-0.011	0.000	0.000	0.000	0.000
58	A	171	TRP	0	-0.014	-0.019	13.322	0.018	0.018	0.000	0.000	0.000	0.000
59	A	172	PHE	0	-0.014	-0.003	11.697	0.022	0.022	0.000	0.000	0.000	0.000
60	A	173	PRO	0	0.021	0.021	13.386	-0.019	-0.019	0.000	0.000	0.000	0.000
61	A	174	ALA	0	0.062	0.034	8.309	0.066	0.066	0.000	0.000	0.000	0.000
62	A	175	SER	0	-0.094	-0.073	10.305	0.136	0.136	0.000	0.000	0.000	0.000
63	A	176	PHE	0	0.027	-0.001	11.092	0.006	0.006	0.000	0.000	0.000	0.000
64	A	177	VAL	0	-0.025	-0.011	10.449	-0.002	-0.002	0.000	0.000	0.000	0.000
65	A	178	ARG	1	0.766	0.876	10.357	-0.621	-0.621	0.000	0.000	0.000	0.000
66	A	179	LEU	0	0.007	-0.001	5.971	-0.037	-0.037	0.000	0.000	0.000	0.000
67	A	180	ARG	1	0.804	0.900	9.845	-0.518	-0.518	0.000	0.000	0.000	0.000
68	A	181	VAL	0	-0.039	-0.034	10.897	0.191	0.191	0.000	0.000	0.000	0.000
69	A	182	ASN	0	-0.089	-0.058	11.764	0.052	0.052	0.000	0.000	0.000	0.000
70	A	183	GLN	0	-0.033	-0.005	10.588	-0.192	-0.192	0.000	0.000	0.000	0.000
71	A	184	ASP	-1	-0.922	-0.959	14.182	0.299	0.299	0.000	0.000	0.000	0.000
72	A	206	ALA	0	0.034	0.004	26.784	0.000	0.000	0.000	0.000	0.000	0.000
73	A	207	GLN	0	-0.029	-0.032	27.032	0.007	0.007	0.000	0.000	0.000	0.000
74	A	208	SER	0	0.036	0.020	24.416	0.003	0.003	0.000	0.000	0.000	0.000
75	A	209	SER	0	0.021	-0.006	22.102	0.009	0.009	0.000	0.000	0.000	0.000
76	A	210	LYS	1	0.941	0.989	21.518	-0.202	-0.202	0.000	0.000	0.000	0.000
77	A	211	ASP	-1	-0.768	-0.877	22.943	0.193	0.193	0.000	0.000	0.000	0.000
78	A	212	GLN	0	0.016	0.011	17.732	0.026	0.026	0.000	0.000	0.000	0.000
79	A	213	MET	0	0.018	0.015	17.638	0.048	0.048	0.000	0.000	0.000	0.000
80	A	214	ARG	1	0.788	0.857	17.761	-0.180	-0.180	0.000	0.000	0.000	0.000
81	A	215	THR	0	-0.016	-0.017	17.738	0.001	0.001	0.000	0.000	0.000	0.000
82	A	216	ASN	0	-0.012	0.001	13.712	-0.005	-0.005	0.000	0.000	0.000	0.000
83	A	217	VAL	0	-0.005	0.000	14.366	0.047	0.047	0.000	0.000	0.000	0.000
84	A	218	ILE	0	-0.016	-0.003	15.752	0.012	0.012	0.000	0.000	0.000	0.000
85	A	219	ASN	0	-0.018	-0.023	13.989	-0.045	-0.045	0.000	0.000	0.000	0.000
86	A	220	GLU	-1	-0.721	-0.828	10.612	0.783	0.783	0.000	0.000	0.000	0.000
87	A	221	ILE	0	-0.012	-0.003	12.788	-0.021	-0.021	0.000	0.000	0.000	0.000
88	A	222	LEU	0	0.023	0.003	15.817	-0.026	-0.026	0.000	0.000	0.000	0.000
89	A	223	SER	0	-0.009	0.003	10.750	-0.045	-0.045	0.000	0.000	0.000	0.000
90	A	224	THR	0	-0.065	-0.050	10.889	-0.031	-0.031	0.000	0.000	0.000	0.000
91	A	225	GLU	-1	-0.753	-0.838	12.884	0.216	0.216	0.000	0.000	0.000	0.000
92	A	226	ARG	1	0.855	0.916	14.275	-0.268	-0.268	0.000	0.000	0.000	0.000
93	A	227	ASP	-1	-0.845	-0.925	9.813	0.292	0.292	0.000	0.000	0.000	0.000
94	A	228	TYR	0	0.020	0.006	12.596	-0.043	-0.043	0.000	0.000	0.000	0.000
95	A	229	ILE	0	-0.013	-0.008	14.949	-0.034	-0.034	0.000	0.000	0.000	0.000
96	A	230	LYS	1	0.844	0.910	11.695	-0.180	-0.180	0.000	0.000	0.000	0.000
97	A	231	HIS	0	0.065	0.038	10.288	-0.051	-0.051	0.000	0.000	0.000	0.000
98	A	232	LEU	0	0.019	0.011	15.374	-0.022	-0.022	0.000	0.000	0.000	0.000
99	A	233	ARG	1	0.846	0.918	16.459	-0.040	-0.040	0.000	0.000	0.000	0.000
100	A	234	ASP	-1	-0.785	-0.873	15.715	-0.002	-0.002	0.000	0.000	0.000	0.000
101	A	235	ILE	0	0.009	0.014	17.528	-0.012	-0.012	0.000	0.000	0.000	0.000
102	A	236	CYS	0	-0.041	-0.020	20.315	-0.008	-0.008	0.000	0.000	0.000	0.000
103	A	237	GLU	-1	-0.864	-0.926	22.563	0.027	0.027	0.000	0.000	0.000	0.000
104	A	238	GLY	0	0.037	0.025	21.336	-0.006	-0.006	0.000	0.000	0.000	0.000
105	A	239	TYR	0	-0.036	-0.019	17.678	-0.011	-0.011	0.000	0.000	0.000	0.000
106	A	240	VAL	0	0.030	0.029	23.569	-0.003	-0.003	0.000	0.000	0.000	0.000
107	A	241	ARG	1	0.828	0.911	26.328	-0.018	-0.018	0.000	0.000	0.000	0.000
108	A	242	GLN	0	0.017	0.015	25.777	0.000	0.000	0.000	0.000	0.000	0.000
109	A	243	CYS	0	-0.021	-0.004	26.548	-0.002	-0.002	0.000	0.000	0.000	0.000
110	A	244	ARG	1	0.825	0.888	29.499	-0.022	-0.022	0.000	0.000	0.000	0.000
111	A	245	LYS	1	0.906	0.955	31.661	0.000	0.000	0.000	0.000	0.000	0.000
112	A	246	ARG	1	0.794	0.854	31.904	0.018	0.018	0.000	0.000	0.000	0.000
113	A	247	ALA	0	0.082	0.040	34.171	0.000	0.000	0.000	0.000	0.000	0.000
114	A	248	ASP	-1	-0.824	-0.867	36.270	-0.015	-0.015	0.000	0.000	0.000	0.000
115	A	249	MET	0	-0.135	-0.063	31.012	-0.004	-0.004	0.000	0.000	0.000	0.000
116	A	250	PHE	0	0.028	0.030	28.191	-0.001	-0.001	0.000	0.000	0.000	0.000
117	A	251	SER	0	0.055	0.043	33.456	0.002	0.002	0.000	0.000	0.000	0.000
118	A	252	GLU	-1	-0.787	-0.919	34.286	0.018	0.018	0.000	0.000	0.000	0.000
119	A	253	GLU	-1	-0.929	-0.963	34.383	0.012	0.012	0.000	0.000	0.000	0.000
120	A	254	GLN	0	0.073	0.037	31.527	0.002	0.002	0.000	0.000	0.000	0.000
121	A	255	LEU	0	-0.028	-0.006	29.796	0.002	0.002	0.000	0.000	0.000	0.000
122	A	256	ARG	1	0.853	0.909	29.369	-0.018	-0.018	0.000	0.000	0.000	0.000
123	A	257	THR	0	-0.013	-0.012	29.759	0.006	0.006	0.000	0.000	0.000	0.000
124	A	258	ILE	0	-0.066	-0.039	25.110	0.001	0.001	0.000	0.000	0.000	0.000
125	A	259	PHE	0	0.007	-0.023	23.161	0.002	0.002	0.000	0.000	0.000	0.000
126	A	260	GLY	0	0.036	0.040	25.793	0.008	0.008	0.000	0.000	0.000	0.000
127	A	261	ASN	0	-0.023	-0.019	27.382	-0.001	-0.001	0.000	0.000	0.000	0.000
128	A	262	ILE	0	0.027	0.010	20.786	0.006	0.006	0.000	0.000	0.000	0.000
129	A	263	GLU	-1	-0.826	-0.900	24.487	0.035	0.035	0.000	0.000	0.000	0.000
130	A	264	ASP	-1	-0.905	-0.948	26.808	0.057	0.057	0.000	0.000	0.000	0.000
131	A	265	ILE	0	-0.024	-0.009	22.297	0.006	0.006	0.000	0.000	0.000	0.000
132	A	266	TYR	0	-0.019	-0.032	21.836	0.011	0.011	0.000	0.000	0.000	0.000
133	A	267	ARG	1	0.913	0.956	23.960	-0.053	-0.053	0.000	0.000	0.000	0.000
134	A	268	CYS	0	-0.018	-0.021	26.738	0.000	0.000	0.000	0.000	0.000	0.000
135	A	269	GLN	0	-0.005	-0.008	19.910	-0.007	-0.007	0.000	0.000	0.000	0.000
136	A	270	LYS	1	0.880	0.942	22.827	-0.056	-0.056	0.000	0.000	0.000	0.000
137	A	271	ALA	0	-0.022	0.000	24.126	0.003	0.003	0.000	0.000	0.000	0.000
138	A	272	PHE	0	0.057	0.019	21.348	0.004	0.004	0.000	0.000	0.000	0.000
139	A	273	VAL	0	0.020	0.012	19.482	0.010	0.010	0.000	0.000	0.000	0.000
140	A	274	LYS	1	0.878	0.937	22.247	-0.095	-0.095	0.000	0.000	0.000	0.000
141	A	275	ALA	0	0.015	0.000	25.232	-0.002	-0.002	0.000	0.000	0.000	0.000
142	A	276	LEU	0	-0.003	-0.001	20.494	0.005	0.005	0.000	0.000	0.000	0.000
143	A	277	GLU	-1	-0.854	-0.920	20.213	0.162	0.162	0.000	0.000	0.000	0.000
144	A	278	GLN	0	-0.066	-0.019	23.482	-0.006	-0.006	0.000	0.000	0.000	0.000
145	A	279	ARG	1	0.846	0.930	25.444	-0.134	-0.134	0.000	0.000	0.000	0.000
146	A	280	PHE	0	-0.039	-0.020	19.641	0.005	0.005	0.000	0.000	0.000	0.000
147	A	281	ASN	0	-0.010	-0.003	24.048	-0.018	-0.018	0.000	0.000	0.000	0.000
148	A	282	ARG	1	0.904	0.925	22.832	-0.103	-0.103	0.000	0.000	0.000	0.000
149	A	283	GLU	-1	-0.849	-0.905	23.434	0.117	0.117	0.000	0.000	0.000	0.000
150	A	284	ARG	1	0.941	0.974	24.812	-0.114	-0.114	0.000	0.000	0.000	0.000
151	A	285	PRO	0	0.083	0.051	20.387	0.001	0.001	0.000	0.000	0.000	0.000
152	A	286	HIS	0	-0.038	-0.004	22.514	-0.008	-0.008	0.000	0.000	0.000	0.000
153	A	287	LEU	0	-0.024	-0.020	23.297	-0.005	-0.005	0.000	0.000	0.000	0.000
154	A	288	SER	0	-0.021	-0.021	23.183	-0.012	-0.012	0.000	0.000	0.000	0.000
155	A	289	GLU	-1	-0.882	-0.913	25.265	0.137	0.137	0.000	0.000	0.000	0.000
156	A	290	LEU	0	0.008	-0.014	20.954	-0.004	-0.004	0.000	0.000	0.000	0.000
157	A	291	GLY	0	0.037	0.013	25.222	-0.001	-0.001	0.000	0.000	0.000	0.000
158	A	292	ALA	0	0.030	0.016	27.066	-0.004	-0.004	0.000	0.000	0.000	0.000
159	A	293	CYS	0	-0.002	0.016	26.010	-0.008	-0.008	0.000	0.000	0.000	0.000
160	A	294	PHE	0	-0.004	-0.005	20.502	0.000	0.000	0.000	0.000	0.000	0.000
161	A	295	LEU	0	-0.032	-0.019	26.680	-0.008	-0.008	0.000	0.000	0.000	0.000
162	A	296	GLU	-1	-0.887	-0.944	30.262	0.106	0.106	0.000	0.000	0.000	0.000
163	A	297	HIS	0	-0.031	-0.015	27.575	-0.010	-0.010	0.000	0.000	0.000	0.000
164	A	298	GLN	0	0.002	0.009	29.144	0.004	0.004	0.000	0.000	0.000	0.000
165	A	299	ALA	0	0.028	-0.005	29.951	0.001	0.001	0.000	0.000	0.000	0.000
166	A	300	ASP	-1	-0.803	-0.892	28.427	0.093	0.093	0.000	0.000	0.000	0.000
167	A	301	PHE	0	-0.013	-0.015	22.931	0.001	0.001	0.000	0.000	0.000	0.000
168	A	302	GLN	0	-0.039	-0.028	27.084	0.006	0.006	0.000	0.000	0.000	0.000
169	A	303	ILE	0	-0.007	0.002	27.286	-0.005	-0.005	0.000	0.000	0.000	0.000
170	A	304	TYR	0	0.051	0.023	20.383	-0.005	-0.005	0.000	0.000	0.000	0.000
171	A	305	SER	0	0.001	0.005	26.085	-0.002	-0.002	0.000	0.000	0.000	0.000
172	A	306	GLU	-1	-0.902	-0.930	28.631	0.051	0.051	0.000	0.000	0.000	0.000
173	A	307	TYR	0	-0.028	-0.033	21.117	-0.005	-0.005	0.000	0.000	0.000	0.000
174	A	308	CYS	0	-0.030	-0.025	23.725	-0.001	-0.001	0.000	0.000	0.000	0.000
175	A	309	ASN	0	-0.054	-0.037	25.477	-0.007	-0.007	0.000	0.000	0.000	0.000
176	A	310	ASN	0	0.006	0.012	28.216	-0.008	-0.008	0.000	0.000	0.000	0.000
177	A	311	HIS	0	0.049	0.029	20.646	-0.003	-0.003	0.000	0.000	0.000	0.000
178	A	312	PRO	0	0.013	0.006	25.338	-0.007	-0.007	0.000	0.000	0.000	0.000
179	A	313	ASN	0	0.001	-0.011	26.977	-0.008	-0.008	0.000	0.000	0.000	0.000
180	A	314	ALA	0	0.033	0.042	24.845	-0.006	-0.006	0.000	0.000	0.000	0.000
181	A	315	CYS	0	-0.043	-0.025	23.053	-0.007	-0.007	0.000	0.000	0.000	0.000
182	A	316	VAL	0	0.012	0.019	24.841	-0.010	-0.010	0.000	0.000	0.000	0.000
183	A	317	GLU	-1	-0.752	-0.844	28.248	-0.012	-0.012	0.000	0.000	0.000	0.000
184	A	318	LEU	0	0.031	0.011	22.037	-0.006	-0.006	0.000	0.000	0.000	0.000
185	A	319	SER	0	0.026	0.028	25.315	-0.009	-0.009	0.000	0.000	0.000	0.000
186	A	320	ARG	1	0.799	0.856	26.174	0.004	0.004	0.000	0.000	0.000	0.000
187	A	321	LEU	0	0.016	0.001	27.334	-0.005	-0.005	0.000	0.000	0.000	0.000
188	A	322	THR	0	-0.032	-0.022	23.354	-0.006	-0.006	0.000	0.000	0.000	0.000
189	A	323	LYS	1	0.850	0.933	26.052	0.022	0.022	0.000	0.000	0.000	0.000
190	A	324	LEU	0	-0.038	-0.015	28.990	0.001	0.001	0.000	0.000	0.000	0.000
191	A	325	SER	0	0.052	0.030	29.173	0.001	0.001	0.000	0.000	0.000	0.000
192	A	326	LYS	1	0.979	0.989	29.189	0.020	0.020	0.000	0.000	0.000	0.000
193	A	327	TYR	0	-0.030	-0.051	27.877	0.000	0.000	0.000	0.000	0.000	0.000
194	A	328	VAL	0	-0.008	0.012	23.959	-0.001	-0.001	0.000	0.000	0.000	0.000
195	A	329	TYR	0	-0.005	-0.012	24.612	-0.005	-0.005	0.000	0.000	0.000	0.000
196	A	330	PHE	0	0.024	0.020	25.849	-0.002	-0.002	0.000	0.000	0.000	0.000
197	A	331	PHE	0	0.072	0.008	22.453	0.002	0.002	0.000	0.000	0.000	0.000
198	A	332	GLU	-1	-0.973	-0.986	20.562	-0.097	-0.097	0.000	0.000	0.000	0.000
199	A	333	ALA	0	0.021	-0.004	21.964	-0.003	-0.003	0.000	0.000	0.000	0.000
200	A	334	CYS	0	-0.077	-0.036	22.656	0.004	0.004	0.000	0.000	0.000	0.000
201	A	335	ARG	1	0.976	0.978	16.492	0.092	0.092	0.000	0.000	0.000	0.000
202	A	336	LEU	0	-0.079	-0.025	19.516	-0.002	-0.002	0.000	0.000	0.000	0.000
203	A	337	LEU	0	-0.035	-0.019	21.202	0.002	0.002	0.000	0.000	0.000	0.000
204	A	338	GLN	0	-0.037	-0.016	18.931	0.003	0.003	0.000	0.000	0.000	0.000
205	A	339	LYS	1	0.890	0.958	15.003	0.124	0.124	0.000	0.000	0.000	0.000
206	A	340	MET	0	-0.032	0.005	15.358	0.008	0.008	0.000	0.000	0.000	0.000
207	A	341	ILE	0	-0.006	-0.010	9.151	-0.022	-0.022	0.000	0.000	0.000	0.000
208	A	342	ASP	-1	-0.952	-0.970	9.557	-0.231	-0.231	0.000	0.000	0.000	0.000
209	A	343	ILE	0	-0.024	0.002	8.800	-0.037	-0.037	0.000	0.000	0.000	0.000
210	A	344	SER	0	-0.010	-0.024	11.927	0.010	0.010	0.000	0.000	0.000	0.000
211	A	345	LEU	0	0.001	-0.007	15.490	0.017	0.017	0.000	0.000	0.000	0.000
212	A	346	ASP	-1	-0.803	-0.900	17.443	-0.029	-0.029	0.000	0.000	0.000	0.000
213	A	347	GLY	0	-0.001	0.006	13.717	0.016	0.016	0.000	0.000	0.000	0.000
214	A	348	PHE	0	0.018	-0.007	13.855	0.034	0.034	0.000	0.000	0.000	0.000
215	A	349	LEU	0	0.003	0.012	15.712	0.025	0.025	0.000	0.000	0.000	0.000
216	A	350	LEU	0	0.072	0.045	16.180	0.010	0.010	0.000	0.000	0.000	0.000
217	A	351	THR	0	-0.039	-0.017	12.980	0.028	0.028	0.000	0.000	0.000	0.000
218	A	352	PRO	0	-0.034	-0.003	15.625	0.034	0.034	0.000	0.000	0.000	0.000
219	A	353	VAL	0	0.046	0.001	19.048	0.013	0.013	0.000	0.000	0.000	0.000
220	A	354	GLN	0	-0.024	-0.008	11.564	-0.004	-0.004	0.000	0.000	0.000	0.000
221	A	355	LYS	1	0.811	0.893	15.339	-0.311	-0.311	0.000	0.000	0.000	0.000
222	A	356	ILE	0	-0.027	-0.008	16.809	0.021	0.021	0.000	0.000	0.000	0.000
223	A	357	CYS	0	-0.037	-0.015	18.498	-0.006	-0.006	0.000	0.000	0.000	0.000
224	A	358	LYS	1	0.899	0.971	10.422	-0.765	-0.765	0.000	0.000	0.000	0.000
225	A	359	TYR	0	-0.018	-0.036	16.688	0.019	0.019	0.000	0.000	0.000	0.000
226	A	360	PRO	0	-0.028	-0.014	19.092	0.009	0.009	0.000	0.000	0.000	0.000
227	A	361	LEU	0	0.027	0.007	15.389	0.001	0.001	0.000	0.000	0.000	0.000
228	A	362	GLN	0	-0.042	-0.025	14.047	-0.032	-0.032	0.000	0.000	0.000	0.000
229	A	363	LEU	0	0.014	0.000	17.295	-0.002	-0.002	0.000	0.000	0.000	0.000
230	A	364	ALA	0	0.022	0.020	20.159	-0.019	-0.019	0.000	0.000	0.000	0.000
231	A	365	GLU	-1	-0.743	-0.855	14.961	0.654	0.654	0.000	0.000	0.000	0.000
232	A	366	LEU	0	0.030	0.011	19.156	-0.005	-0.005	0.000	0.000	0.000	0.000
233	A	367	LEU	0	0.019	0.040	20.768	-0.019	-0.019	0.000	0.000	0.000	0.000
234	A	368	LYS	1	0.926	0.989	19.985	-0.318	-0.318	0.000	0.000	0.000	0.000
235	A	369	TYR	0	-0.060	-0.055	18.150	-0.039	-0.039	0.000	0.000	0.000	0.000
236	A	370	THR	0	-0.030	-0.020	22.839	-0.008	-0.008	0.000	0.000	0.000	0.000
237	A	371	HIS	0	-0.013	-0.005	25.679	-0.003	-0.003	0.000	0.000	0.000	0.000
238	A	372	PRO	0	0.042	0.016	28.991	0.000	0.000	0.000	0.000	0.000	0.000
239	A	373	GLN	0	-0.033	-0.020	31.748	-0.006	-0.006	0.000	0.000	0.000	0.000
240	A	374	HIS	0	-0.022	0.006	26.656	-0.012	-0.012	0.000	0.000	0.000	0.000
241	A	375	ARG	1	0.873	0.911	30.979	-0.113	-0.113	0.000	0.000	0.000	0.000
242	A	376	ASP	-1	-0.723	-0.858	25.674	0.189	0.189	0.000	0.000	0.000	0.000
243	A	377	PHE	0	-0.035	-0.004	28.658	0.005	0.005	0.000	0.000	0.000	0.000
244	A	378	LYS	1	0.923	0.950	29.670	-0.110	-0.110	0.000	0.000	0.000	0.000
245	A	379	ASP	-1	-0.796	-0.903	30.161	0.126	0.126	0.000	0.000	0.000	0.000
246	A	380	VAL	0	-0.020	-0.003	24.369	0.005	0.005	0.000	0.000	0.000	0.000
247	A	381	GLU	-1	-0.889	-0.928	26.937	0.139	0.139	0.000	0.000	0.000	0.000
248	A	382	ALA	0	-0.009	-0.007	28.739	-0.002	-0.002	0.000	0.000	0.000	0.000
249	A	383	ALA	0	-0.003	-0.012	26.058	-0.002	-0.002	0.000	0.000	0.000	0.000
250	A	384	LEU	0	-0.062	-0.031	23.055	0.002	0.002	0.000	0.000	0.000	0.000
251	A	385	HIS	0	-0.025	-0.014	25.909	-0.003	-0.003	0.000	0.000	0.000	0.000
252	A	386	ALA	0	0.019	0.009	29.038	-0.004	-0.004	0.000	0.000	0.000	0.000
253	A	387	MET	0	0.016	0.006	23.064	-0.008	-0.008	0.000	0.000	0.000	0.000
254	A	388	LYS	1	0.924	0.977	24.711	-0.170	-0.170	0.000	0.000	0.000	0.000
255	A	389	ASN	0	-0.027	-0.017	26.109	-0.007	-0.007	0.000	0.000	0.000	0.000
256	A	390	VAL	0	0.020	0.021	25.855	-0.008	-0.008	0.000	0.000	0.000	0.000
257	A	391	ALA	0	0.026	0.012	22.545	-0.006	-0.006	0.000	0.000	0.000	0.000
258	A	392	GLN	0	-0.002	-0.012	24.459	0.003	0.003	0.000	0.000	0.000	0.000
259	A	393	LEU	0	-0.016	0.010	26.762	-0.009	-0.009	0.000	0.000	0.000	0.000
260	A	394	ILE	0	-0.006	-0.011	23.398	-0.008	-0.008	0.000	0.000	0.000	0.000
261	A	395	ASN	0	0.000	-0.026	22.469	-0.005	-0.005	0.000	0.000	0.000	0.000
262	A	396	GLU	-1	-0.799	-0.863	24.572	0.077	0.077	0.000	0.000	0.000	0.000
263	A	397	ARG	1	0.855	0.925	27.931	-0.076	-0.076	0.000	0.000	0.000	0.000
264	A	398	LYS	1	0.889	0.944	19.501	-0.111	-0.111	0.000	0.000	0.000	0.000
265	A	399	ARG	1	0.795	0.865	25.584	-0.090	-0.090	0.000	0.000	0.000	0.000
266	A	400	ARG	1	0.931	0.961	26.370	-0.069	-0.069	0.000	0.000	0.000	0.000
267	A	401	LEU	0	-0.014	-0.015	27.755	-0.006	-0.006	0.000	0.000	0.000	0.000
268	A	402	GLU	-1	-0.826	-0.898	22.088	0.065	0.065	0.000	0.000	0.000	0.000
269	A	403	ASN	0	-0.048	-0.029	26.757	-0.009	-0.009	0.000	0.000	0.000	0.000
270	A	404	ILE	0	0.014	0.010	29.275	-0.006	-0.006	0.000	0.000	0.000	0.000
271	A	405	ASP	-1	-0.851	-0.928	28.176	0.012	0.012	0.000	0.000	0.000	0.000
272	A	406	LYS	1	0.857	0.928	21.686	-0.036	-0.036	0.000	0.000	0.000	0.000
273	A	407	ILE	0	0.002	0.001	28.467	-0.006	-0.006	0.000	0.000	0.000	0.000
274	A	408	ALA	0	-0.007	0.011	32.007	-0.004	-0.004	0.000	0.000	0.000	0.000
275	A	409	GLN	0	-0.031	-0.027	26.494	-0.003	-0.003	0.000	0.000	0.000	0.000
276	A	410	TRP	0	-0.013	-0.009	29.980	-0.002	-0.002	0.000	0.000	0.000	0.000
277	A	411	GLN	0	0.010	-0.014	31.413	-0.001	-0.001	0.000	0.000	0.000	0.000
278	A	412	SER	0	-0.019	-0.004	33.497	-0.002	-0.002	0.000	0.000	0.000	0.000
279	A	413	SER	0	-0.118	-0.058	30.798	-0.003	-0.003	0.000	0.000	0.000	0.000
280	A	414	ILE	0	-0.105	-0.047	32.846	-0.002	-0.002	0.000	0.000	0.000	0.000
281	A	415	GLU	-1	-0.890	-0.943	35.470	-0.026	-0.026	0.000	0.000	0.000	0.000
282	A	416	ASP	-1	-0.913	-0.972	38.293	-0.014	-0.014	0.000	0.000	0.000	0.000
283	A	417	TRP	0	-0.006	-0.014	38.156	0.002	0.002	0.000	0.000	0.000	0.000
284	A	418	GLU	-1	-0.945	-0.978	41.601	-0.005	-0.005	0.000	0.000	0.000	0.000
285	A	419	GLY	0	-0.083	-0.038	45.040	0.000	0.000	0.000	0.000	0.000	0.000
286	A	420	GLU	-1	-0.854	-0.928	44.384	0.007	0.007	0.000	0.000	0.000	0.000
287	A	421	ASP	-1	-0.798	-0.875	40.326	0.004	0.004	0.000	0.000	0.000	0.000
288	A	422	LEU	0	-0.044	-0.038	35.691	0.002	0.002	0.000	0.000	0.000	0.000
289	A	423	LEU	0	-0.017	-0.018	34.563	0.003	0.003	0.000	0.000	0.000	0.000
290	A	424	VAL	0	-0.040	0.016	38.586	0.002	0.002	0.000	0.000	0.000	0.000
291	A	425	ARG	1	0.754	0.830	41.674	-0.019	-0.019	0.000	0.000	0.000	0.000
292	A	426	SER	0	-0.063	-0.030	37.315	0.001	0.001	0.000	0.000	0.000	0.000
293	A	427	SER	0	-0.106	-0.050	35.439	0.000	0.000	0.000	0.000	0.000	0.000
294	A	428	GLU	-1	-0.787	-0.885	31.360	0.070	0.070	0.000	0.000	0.000	0.000
295	A	429	LEU	0	-0.019	0.001	28.921	-0.004	-0.004	0.000	0.000	0.000	0.000
296	A	430	ILE	0	-0.049	-0.027	31.116	0.006	0.006	0.000	0.000	0.000	0.000
297	A	431	TYR	0	-0.008	-0.026	29.402	0.009	0.009	0.000	0.000	0.000	0.000
298	A	432	SER	0	0.023	0.021	29.002	-0.004	-0.004	0.000	0.000	0.000	0.000
299	A	433	GLY	0	0.059	0.031	30.681	0.004	0.004	0.000	0.000	0.000	0.000
300	A	434	GLU	-1	-0.848	-0.931	31.739	-0.002	-0.002	0.000	0.000	0.000	0.000
301	A	435	LEU	0	-0.030	-0.002	33.951	0.004	0.004	0.000	0.000	0.000	0.000
302	A	436	THR	0	-0.021	-0.017	37.480	-0.004	-0.004	0.000	0.000	0.000	0.000
303	A	437	ARG	1	0.914	0.992	40.783	-0.003	-0.003	0.000	0.000	0.000	0.000
304	A	438	VAL	0	0.000	-0.037	43.870	-0.002	-0.002	0.000	0.000	0.000	0.000
305	A	439	THR	0	-0.076	-0.037	47.368	0.001	0.001	0.000	0.000	0.000	0.000
306	A	440	GLN	0	0.007	0.004	49.695	-0.001	-0.001	0.000	0.000	0.000	0.000
307	A	441	PRO	0	-0.018	0.005	51.934	0.000	0.000	0.000	0.000	0.000	0.000
308	A	442	GLN	0	-0.002	-0.005	53.805	-0.001	-0.001	0.000	0.000	0.000	0.000
309	A	443	ALA	0	0.068	0.028	53.036	0.001	0.001	0.000	0.000	0.000	0.000
310	A	444	LYS	1	0.935	0.979	49.128	0.006	0.006	0.000	0.000	0.000	0.000
311	A	445	SER	0	0.037	0.024	45.549	0.001	0.001	0.000	0.000	0.000	0.000
312	A	446	GLN	0	-0.035	-0.011	43.080	-0.002	-0.002	0.000	0.000	0.000	0.000
313	A	447	GLN	0	0.029	0.014	35.216	0.003	0.003	0.000	0.000	0.000	0.000
314	A	448	ARG	1	0.814	0.899	37.878	0.001	0.001	0.000	0.000	0.000	0.000
315	A	449	MET	0	0.045	0.044	30.598	0.002	0.002	0.000	0.000	0.000	0.000
316	A	450	PHE	0	0.000	-0.011	35.057	-0.002	-0.002	0.000	0.000	0.000	0.000
317	A	451	PHE	0	0.019	-0.007	30.534	0.002	0.002	0.000	0.000	0.000	0.000
318	A	452	LEU	0	-0.004	0.003	34.850	-0.002	-0.002	0.000	0.000	0.000	0.000
319	A	453	PHE	0	0.029	0.016	32.743	0.004	0.004	0.000	0.000	0.000	0.000
320	A	454	ASP	-1	-0.659	-0.823	36.381	0.036	0.036	0.000	0.000	0.000	0.000
321	A	455	HIS	1	0.855	0.907	38.402	-0.034	-0.034	0.000	0.000	0.000	0.000
322	A	456	GLN	0	0.004	0.007	39.940	-0.005	-0.005	0.000	0.000	0.000	0.000
323	A	457	LEU	0	-0.048	-0.007	38.102	0.002	0.002	0.000	0.000	0.000	0.000
324	A	458	ILE	0	0.042	0.030	37.587	-0.002	-0.002	0.000	0.000	0.000	0.000
325	A	459	TYR	0	-0.030	-0.016	38.233	0.002	0.002	0.000	0.000	0.000	0.000
326	A	460	CYS	0	0.033	0.027	36.003	-0.001	-0.001	0.000	0.000	0.000	0.000
327	A	461	LYS	1	0.839	0.919	37.553	0.022	0.022	0.000	0.000	0.000	0.000
328	A	462	LYS	1	0.887	0.931	30.655	0.009	0.009	0.000	0.000	0.000	0.000
329	A	463	ASP	-1	-0.848	-0.947	34.858	-0.029	-0.029	0.000	0.000	0.000	0.000
330	A	464	LEU	0	-0.076	-0.039	34.713	-0.003	-0.003	0.000	0.000	0.000	0.000
331	A	465	LEU	0	-0.006	0.000	33.973	-0.001	-0.001	0.000	0.000	0.000	0.000
332	A	466	ARG	1	0.915	0.932	27.571	0.056	0.056	0.000	0.000	0.000	0.000
333	A	467	ARG	1	0.900	0.952	22.913	0.067	0.067	0.000	0.000	0.000	0.000
334	A	468	ASP	-1	-0.795	-0.873	26.421	-0.056	-0.056	0.000	0.000	0.000	0.000
335	A	469	VAL	0	0.006	0.026	29.186	0.002	0.002	0.000	0.000	0.000	0.000
336	A	470	LEU	0	-0.004	-0.004	31.602	0.003	0.003	0.000	0.000	0.000	0.000
337	A	471	TYR	0	0.047	0.041	34.971	0.000	0.000	0.000	0.000	0.000	0.000
338	A	472	TYR	0	0.073	0.024	38.677	0.004	0.004	0.000	0.000	0.000	0.000
339	A	473	LYS	1	0.775	0.879	40.385	0.006	0.006	0.000	0.000	0.000	0.000
340	A	474	GLY	0	0.006	0.006	42.361	0.000	0.000	0.000	0.000	0.000	0.000
341	A	475	ARG	1	0.804	0.877	42.252	-0.009	-0.009	0.000	0.000	0.000	0.000
342	A	476	LEU	0	-0.065	-0.026	43.392	-0.001	-0.001	0.000	0.000	0.000	0.000
343	A	477	ASP	-1	-0.750	-0.843	44.064	0.020	0.020	0.000	0.000	0.000	0.000
344	A	478	MET	0	-0.008	0.002	41.287	0.000	0.000	0.000	0.000	0.000	0.000
345	A	479	ASP	-1	-0.766	-0.832	44.767	0.029	0.029	0.000	0.000	0.000	0.000
346	A	480	GLY	0	-0.050	-0.040	47.412	-0.002	-0.002	0.000	0.000	0.000	0.000
347	A	481	LEU	0	-0.085	-0.034	46.382	-0.001	-0.001	0.000	0.000	0.000	0.000
348	A	482	GLU	-1	-0.837	-0.902	47.094	0.033	0.033	0.000	0.000	0.000	0.000
349	A	483	VAL	0	-0.042	-0.024	42.723	-0.002	-0.002	0.000	0.000	0.000	0.000
350	A	484	VAL	0	-0.029	-0.009	46.029	0.001	0.001	0.000	0.000	0.000	0.000
351	A	498	ILE	0	-0.034	-0.011	38.194	0.000	0.000	0.000	0.000	0.000	0.000
352	A	499	LYS	1	1.002	0.980	41.270	-0.014	-0.014	0.000	0.000	0.000	0.000
353	A	500	ASN	0	-0.042	-0.015	40.912	0.000	0.000	0.000	0.000	0.000	0.000
354	A	501	ALA	0	0.065	0.015	45.009	-0.002	-0.002	0.000	0.000	0.000	0.000
355	A	502	PHE	0	0.022	0.019	41.792	0.001	0.001	0.000	0.000	0.000	0.000
356	A	503	ARG	1	0.831	0.887	47.747	-0.018	-0.018	0.000	0.000	0.000	0.000
357	A	504	LEU	0	0.047	-0.007	50.804	0.001	0.001	0.000	0.000	0.000	0.000
358	A	505	HIS	0	-0.123	-0.101	52.837	0.001	0.001	0.000	0.000	0.000	0.000
359	A	506	ARG	1	1.008	1.111	50.679	-0.018	-0.018	0.000	0.000	0.000	0.000
360	A	507	GLY	0	0.057	0.001	56.754	-0.001	-0.001	0.000	0.000	0.000	0.000
361	A	508	ALA	0	-0.004	-0.011	54.350	0.000	0.000	0.000	0.000	0.000	0.000
362	A	509	THR	0	-0.027	-0.019	55.845	0.000	0.000	0.000	0.000	0.000	0.000
363	A	510	GLY	0	0.059	0.029	55.945	-0.001	-0.001	0.000	0.000	0.000	0.000
364	A	511	ASP	-1	-0.830	-0.897	54.308	0.013	0.013	0.000	0.000	0.000	0.000
365	A	512	SER	0	-0.021	0.004	51.275	0.000	0.000	0.000	0.000	0.000	0.000
366	A	513	HIS	0	0.004	0.004	46.995	0.000	0.000	0.000	0.000	0.000	0.000
367	A	514	LEU	0	-0.010	0.011	47.076	0.002	0.002	0.000	0.000	0.000	0.000
368	A	515	LEU	0	0.040	0.016	41.539	-0.002	-0.002	0.000	0.000	0.000	0.000
369	A	516	CYS	0	-0.010	-0.005	41.332	0.001	0.001	0.000	0.000	0.000	0.000
370	A	517	THR	0	-0.007	0.007	35.845	-0.001	-0.001	0.000	0.000	0.000	0.000
371	A	518	ARG	1	0.878	0.932	31.250	-0.009	-0.009	0.000	0.000	0.000	0.000
372	A	519	LYS	1	0.895	0.940	30.334	-0.034	-0.034	0.000	0.000	0.000	0.000
373	A	520	PRO	0	0.012	-0.001	36.007	0.002	0.002	0.000	0.000	0.000	0.000
374	A	521	GLU	-1	-0.794	-0.896	30.611	0.044	0.044	0.000	0.000	0.000	0.000
375	A	522	GLN	0	0.119	0.031	31.575	0.001	0.001	0.000	0.000	0.000	0.000
376	A	523	LYS	1	0.887	0.954	34.086	-0.029	-0.029	0.000	0.000	0.000	0.000
377	A	524	GLN	0	-0.008	-0.015	35.904	-0.002	-0.002	0.000	0.000	0.000	0.000
378	A	525	ARG	1	0.844	0.914	26.951	-0.082	-0.082	0.000	0.000	0.000	0.000
379	A	526	TRP	0	-0.002	0.003	34.078	0.003	0.003	0.000	0.000	0.000	0.000
380	A	527	LEU	0	-0.038	-0.025	36.267	-0.001	-0.001	0.000	0.000	0.000	0.000
381	A	528	LYS	1	0.953	0.990	32.194	-0.078	-0.078	0.000	0.000	0.000	0.000
382	A	529	ALA	0	0.023	0.030	34.117	0.000	0.000	0.000	0.000	0.000	0.000
383	A	530	PHE	0	0.047	-0.003	35.541	-0.001	-0.001	0.000	0.000	0.000	0.000
384	A	531	ALA	0	0.006	0.008	38.771	-0.001	-0.001	0.000	0.000	0.000	0.000
385	A	532	ARG	1	0.819	0.903	31.309	-0.070	-0.070	0.000	0.000	0.000	0.000
386	A	533	GLU	-1	-0.757	-0.877	37.081	0.035	0.035	0.000	0.000	0.000	0.000
387	A	534	ARG	1	0.791	0.865	38.566	-0.034	-0.034	0.000	0.000	0.000	0.000
388	A	535	GLU	-1	-0.926	-0.942	36.683	0.067	0.067	0.000	0.000	0.000	0.000
389	A	536	GLN	0	-0.036	-0.038	34.522	0.004	0.004	0.000	0.000	0.000	0.000
390	A	537	VAL	0	-0.063	-0.015	38.581	-0.002	-0.002	0.000	0.000	0.000	0.000
391	A	538	GLN	0	-0.075	-0.020	41.956	-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)