FMO DATABASE

FMODB ID: 72VVK

Calculation Name: 3EHK-C-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3EHK

Chain ID: C

ChEMBL ID:

UniProt ID: Q43607

Base Structure: X-ray

Registration Date: 2023-09-19

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	382
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-6386272.222255
FMO2-HF: Nuclear repulsion	6235666.860444
FMO2-HF: Total energy	-150605.361811
FMO2-MP2: Total energy	-151053.473671

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(C:10:ASN)

Summations of interaction energy for fragment #1(C:10:ASN)

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.
-4.58	-0.633	0.099	-1.74	-2.307	0.004

Interaction energy analysis for fragmet #1(C:10:ASN)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.020 / q_NPA : 0.004

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	C	12	CYS	0	-0.012	0.022	3.710	-3.178	-0.329	0.004	-1.402	-1.452	0.002
4	C	13	GLN	0	0.009	0.045	2.818	-1.425	-0.327	0.095	-0.338	-0.855	0.002
5	C	14	LEU	0	-0.030	-0.021	5.525	-0.664	-0.664	0.000	0.000	0.000	0.000
6	C	15	ASN	0	0.033	0.006	8.086	0.310	0.310	0.000	0.000	0.000	0.000
7	C	16	GLN	0	-0.021	-0.018	10.977	0.111	0.111	0.000	0.000	0.000	0.000
8	C	17	LEU	0	-0.007	0.014	13.364	-0.096	-0.096	0.000	0.000	0.000	0.000
9	C	18	GLN	0	-0.005	-0.013	15.679	-0.008	-0.008	0.000	0.000	0.000	0.000
10	C	19	ALA	0	-0.045	0.001	18.780	-0.040	-0.040	0.000	0.000	0.000	0.000
11	C	20	ARG	1	0.872	0.935	16.706	0.303	0.303	0.000	0.000	0.000	0.000
12	C	21	GLU	-1	-0.890	-0.933	22.823	-0.123	-0.123	0.000	0.000	0.000	0.000
13	C	22	PRO	0	-0.063	-0.037	23.431	-0.025	-0.025	0.000	0.000	0.000	0.000
14	C	23	ASP	-1	-0.854	-0.932	20.168	-0.380	-0.380	0.000	0.000	0.000	0.000
15	C	24	ASN	0	-0.090	-0.048	21.913	-0.001	-0.001	0.000	0.000	0.000	0.000
16	C	25	ARG	1	0.894	0.921	25.793	0.220	0.220	0.000	0.000	0.000	0.000
17	C	26	ILE	0	0.010	0.035	28.409	-0.007	-0.007	0.000	0.000	0.000	0.000
18	C	27	GLN	0	-0.024	-0.032	31.168	0.005	0.005	0.000	0.000	0.000	0.000
19	C	28	ALA	0	0.015	0.012	34.864	-0.009	-0.009	0.000	0.000	0.000	0.000
20	C	29	GLU	-1	-0.847	-0.935	36.697	-0.133	-0.133	0.000	0.000	0.000	0.000
21	C	30	ALA	0	-0.030	-0.010	39.287	0.010	0.010	0.000	0.000	0.000	0.000
22	C	31	GLY	0	0.011	0.002	37.012	0.002	0.002	0.000	0.000	0.000	0.000
23	C	32	GLN	0	0.015	0.015	32.250	-0.007	-0.007	0.000	0.000	0.000	0.000
24	C	33	ILE	0	-0.012	0.009	27.447	0.010	0.010	0.000	0.000	0.000	0.000
25	C	34	GLU	-1	-0.818	-0.884	27.543	-0.200	-0.200	0.000	0.000	0.000	0.000
26	C	35	THR	0	0.012	0.023	22.603	0.001	0.001	0.000	0.000	0.000	0.000
27	C	36	TRP	0	0.016	0.013	19.443	0.017	0.017	0.000	0.000	0.000	0.000
28	C	37	ASN	0	-0.023	-0.013	16.945	-0.128	-0.128	0.000	0.000	0.000	0.000
29	C	38	PHE	0	0.033	0.020	14.697	0.040	0.040	0.000	0.000	0.000	0.000
30	C	39	ASN	0	-0.009	-0.012	12.220	-0.283	-0.283	0.000	0.000	0.000	0.000
31	C	40	GLN	0	0.009	0.010	11.074	-0.140	-0.140	0.000	0.000	0.000	0.000
32	C	41	GLY	0	0.023	0.001	8.698	-0.068	-0.068	0.000	0.000	0.000	0.000
33	C	42	ASP	-1	-0.860	-0.942	9.343	-0.209	-0.209	0.000	0.000	0.000	0.000
34	C	43	PHE	0	0.014	-0.009	11.556	0.054	0.054	0.000	0.000	0.000	0.000
35	C	44	GLN	0	-0.019	-0.010	8.033	-0.247	-0.247	0.000	0.000	0.000	0.000
36	C	46	ALA	0	0.017	-0.008	8.687	0.270	0.270	0.000	0.000	0.000	0.000
37	C	47	GLY	0	0.007	0.013	11.222	0.045	0.045	0.000	0.000	0.000	0.000
38	C	48	VAL	0	-0.053	-0.037	12.407	0.081	0.081	0.000	0.000	0.000	0.000
39	C	49	ALA	0	0.024	0.006	15.098	-0.102	-0.102	0.000	0.000	0.000	0.000
40	C	50	ALA	0	0.009	0.013	17.822	0.061	0.061	0.000	0.000	0.000	0.000
41	C	51	SER	0	0.021	0.007	21.211	-0.020	-0.020	0.000	0.000	0.000	0.000
42	C	52	ARG	1	0.838	0.882	24.514	0.188	0.188	0.000	0.000	0.000	0.000
43	C	53	ILE	0	-0.009	0.013	27.975	-0.003	-0.003	0.000	0.000	0.000	0.000
44	C	54	THR	0	0.023	0.011	30.974	0.019	0.019	0.000	0.000	0.000	0.000
45	C	55	ILE	0	-0.025	0.001	34.422	-0.005	-0.005	0.000	0.000	0.000	0.000
46	C	56	GLN	0	0.040	0.017	37.388	0.009	0.009	0.000	0.000	0.000	0.000
47	C	57	ARG	1	0.996	0.987	40.809	0.081	0.081	0.000	0.000	0.000	0.000
48	C	58	ASN	0	0.020	0.001	43.786	-0.001	-0.001	0.000	0.000	0.000	0.000
49	C	59	GLY	0	0.037	0.023	40.514	-0.004	-0.004	0.000	0.000	0.000	0.000
50	C	60	LEU	0	-0.012	-0.012	39.037	0.005	0.005	0.000	0.000	0.000	0.000
51	C	61	HIS	0	-0.070	-0.014	30.581	0.005	0.005	0.000	0.000	0.000	0.000
52	C	62	LEU	0	0.026	-0.001	35.290	0.004	0.004	0.000	0.000	0.000	0.000
53	C	63	PRO	0	-0.004	-0.011	34.132	-0.010	-0.010	0.000	0.000	0.000	0.000
54	C	64	SER	0	-0.022	-0.016	29.529	-0.016	-0.016	0.000	0.000	0.000	0.000
55	C	65	TYR	0	0.045	0.041	26.784	0.022	0.022	0.000	0.000	0.000	0.000
56	C	66	SER	0	0.017	0.022	22.017	-0.017	-0.017	0.000	0.000	0.000	0.000
57	C	67	ASN	0	0.013	-0.001	18.101	0.086	0.086	0.000	0.000	0.000	0.000
58	C	68	ALA	0	0.014	0.001	18.839	-0.022	-0.022	0.000	0.000	0.000	0.000
59	C	69	PRO	0	-0.026	0.016	19.694	0.036	0.036	0.000	0.000	0.000	0.000
60	C	70	GLN	0	0.033	-0.006	21.671	-0.025	-0.025	0.000	0.000	0.000	0.000
61	C	71	LEU	0	-0.034	-0.006	24.004	0.029	0.029	0.000	0.000	0.000	0.000
62	C	72	ILE	0	-0.014	-0.010	25.817	-0.010	-0.010	0.000	0.000	0.000	0.000
63	C	73	TYR	0	0.011	0.034	28.504	0.025	0.025	0.000	0.000	0.000	0.000
64	C	74	ILE	0	-0.007	-0.018	30.127	-0.010	-0.010	0.000	0.000	0.000	0.000
65	C	75	VAL	0	-0.002	-0.012	31.191	0.014	0.014	0.000	0.000	0.000	0.000
66	C	76	GLN	0	0.033	0.014	33.802	0.014	0.014	0.000	0.000	0.000	0.000
67	C	77	GLY	0	0.063	0.062	37.355	-0.011	-0.011	0.000	0.000	0.000	0.000
68	C	78	ARG	1	0.901	0.927	39.973	0.065	0.065	0.000	0.000	0.000	0.000
69	C	79	GLY	0	0.049	0.024	40.703	-0.003	-0.003	0.000	0.000	0.000	0.000
70	C	80	VAL	0	-0.037	-0.002	40.845	0.005	0.005	0.000	0.000	0.000	0.000
71	C	81	LEU	0	0.013	-0.001	33.372	-0.007	-0.007	0.000	0.000	0.000	0.000
72	C	82	GLY	0	0.020	0.006	37.758	0.009	0.009	0.000	0.000	0.000	0.000
73	C	83	ALA	0	-0.036	-0.018	34.447	-0.011	-0.011	0.000	0.000	0.000	0.000
74	C	84	VAL	0	0.001	0.007	34.868	0.010	0.010	0.000	0.000	0.000	0.000
75	C	85	PHE	0	-0.012	-0.020	32.884	-0.010	-0.010	0.000	0.000	0.000	0.000
76	C	86	SER	0	0.014	-0.014	34.525	0.010	0.010	0.000	0.000	0.000	0.000
77	C	87	GLY	0	0.027	0.011	36.823	0.001	0.001	0.000	0.000	0.000	0.000
78	C	88	CYS	0	-0.048	-0.008	37.696	0.004	0.004	0.000	0.000	0.000	0.000
79	C	89	PRO	0	0.043	0.015	41.148	-0.003	-0.003	0.000	0.000	0.000	0.000
80	C	90	GLU	-1	-0.949	-0.980	43.336	-0.109	-0.109	0.000	0.000	0.000	0.000
81	C	91	THR	0	-0.030	-0.019	44.494	0.004	0.004	0.000	0.000	0.000	0.000
82	C	92	PHE	0	-0.021	-0.001	45.713	0.006	0.006	0.000	0.000	0.000	0.000
83	C	93	GLU	-1	-0.905	-0.970	48.272	-0.075	-0.075	0.000	0.000	0.000	0.000
84	C	94	GLU	-1	-0.883	-0.944	51.253	-0.067	-0.067	0.000	0.000	0.000	0.000
85	C	95	SER	0	-0.047	-0.024	54.571	0.001	0.001	0.000	0.000	0.000	0.000
86	C	96	GLN	0	-0.026	-0.008	57.681	0.001	0.001	0.000	0.000	0.000	0.000
87	C	167	LEU	0	-0.036	-0.021	54.758	0.001	0.001	0.000	0.000	0.000	0.000
88	C	168	ASP	-1	-0.907	-0.952	49.258	-0.097	-0.097	0.000	0.000	0.000	0.000
89	C	169	ARG	1	0.971	0.981	48.376	0.086	0.086	0.000	0.000	0.000	0.000
90	C	170	HIS	0	0.022	0.018	44.014	-0.003	-0.003	0.000	0.000	0.000	0.000
91	C	171	GLN	0	0.072	0.028	39.041	-0.001	-0.001	0.000	0.000	0.000	0.000
92	C	172	LYS	1	0.913	0.978	41.030	0.070	0.070	0.000	0.000	0.000	0.000
93	C	173	THR	0	0.039	0.039	40.741	-0.009	-0.009	0.000	0.000	0.000	0.000
94	C	174	ARG	1	0.864	0.935	36.950	0.112	0.112	0.000	0.000	0.000	0.000
95	C	175	ARG	1	0.851	0.947	40.110	0.073	0.073	0.000	0.000	0.000	0.000
96	C	176	ILE	0	-0.025	0.006	36.118	0.007	0.007	0.000	0.000	0.000	0.000
97	C	177	ARG	1	0.947	0.937	38.119	0.048	0.048	0.000	0.000	0.000	0.000
98	C	178	GLU	-1	-0.870	-0.914	36.794	-0.051	-0.051	0.000	0.000	0.000	0.000
99	C	179	GLY	0	-0.029	-0.017	34.955	0.009	0.009	0.000	0.000	0.000	0.000
100	C	180	ASP	-1	-0.885	-0.954	34.712	-0.053	-0.053	0.000	0.000	0.000	0.000
101	C	181	VAL	0	0.028	0.024	29.067	-0.008	-0.008	0.000	0.000	0.000	0.000
102	C	182	VAL	0	-0.051	-0.050	30.790	0.009	0.009	0.000	0.000	0.000	0.000
103	C	183	ALA	0	0.041	0.017	28.294	-0.012	-0.012	0.000	0.000	0.000	0.000
104	C	184	ILE	0	-0.049	-0.020	27.643	0.010	0.010	0.000	0.000	0.000	0.000
105	C	185	PRO	0	0.012	-0.002	25.967	-0.023	-0.023	0.000	0.000	0.000	0.000
106	C	186	ALA	0	0.060	0.036	22.553	-0.003	-0.003	0.000	0.000	0.000	0.000
107	C	187	GLY	0	-0.042	-0.025	24.641	0.016	0.016	0.000	0.000	0.000	0.000
108	C	188	VAL	0	-0.032	-0.006	27.027	0.020	0.020	0.000	0.000	0.000	0.000
109	C	189	ALA	0	-0.001	-0.023	29.654	-0.011	-0.011	0.000	0.000	0.000	0.000
110	C	190	TYR	0	-0.017	-0.027	29.130	0.011	0.011	0.000	0.000	0.000	0.000
111	C	191	TRP	0	0.067	0.055	33.670	-0.013	-0.013	0.000	0.000	0.000	0.000
112	C	192	SER	0	-0.019	-0.009	34.663	0.010	0.010	0.000	0.000	0.000	0.000
113	C	193	TYR	0	0.064	0.011	37.157	-0.006	-0.006	0.000	0.000	0.000	0.000
114	C	194	ASN	0	-0.125	-0.068	40.130	0.013	0.013	0.000	0.000	0.000	0.000
115	C	195	ASP	-1	-0.873	-0.963	41.546	-0.078	-0.078	0.000	0.000	0.000	0.000
116	C	196	GLY	0	-0.047	0.003	43.607	0.005	0.005	0.000	0.000	0.000	0.000
117	C	197	ASP	-1	-0.890	-0.941	45.116	-0.065	-0.065	0.000	0.000	0.000	0.000
118	C	198	GLN	0	-0.034	-0.018	42.414	-0.002	-0.002	0.000	0.000	0.000	0.000
119	C	199	GLU	-1	-0.953	-0.972	38.567	-0.118	-0.118	0.000	0.000	0.000	0.000
120	C	200	LEU	0	-0.055	-0.016	36.453	0.006	0.006	0.000	0.000	0.000	0.000
121	C	201	VAL	0	0.033	0.007	32.610	-0.011	-0.011	0.000	0.000	0.000	0.000
122	C	202	ALA	0	-0.010	-0.018	31.125	0.014	0.014	0.000	0.000	0.000	0.000
123	C	203	VAL	0	0.008	0.027	25.879	-0.016	-0.016	0.000	0.000	0.000	0.000
124	C	204	ASN	0	-0.083	-0.053	25.474	0.026	0.026	0.000	0.000	0.000	0.000
125	C	205	LEU	0	0.023	0.009	20.467	-0.025	-0.025	0.000	0.000	0.000	0.000
126	C	206	PHE	0	0.000	-0.013	19.486	0.023	0.023	0.000	0.000	0.000	0.000
127	C	207	HIS	0	0.031	0.020	15.611	-0.045	-0.045	0.000	0.000	0.000	0.000
128	C	208	VAL	0	0.018	-0.009	13.186	0.030	0.030	0.000	0.000	0.000	0.000
129	C	209	SER	0	0.036	0.038	11.671	-0.121	-0.121	0.000	0.000	0.000	0.000
130	C	210	SER	0	-0.041	-0.003	13.421	0.081	0.081	0.000	0.000	0.000	0.000
131	C	211	ASP	-1	-0.876	-0.948	15.805	-0.389	-0.389	0.000	0.000	0.000	0.000
132	C	212	HIS	0	-0.097	-0.055	17.363	-0.015	-0.015	0.000	0.000	0.000	0.000
133	C	213	ASN	0	-0.030	-0.018	15.301	0.062	0.062	0.000	0.000	0.000	0.000
134	C	214	GLN	0	-0.021	-0.014	16.306	-0.086	-0.086	0.000	0.000	0.000	0.000
135	C	215	LEU	0	-0.085	-0.025	17.163	-0.020	-0.020	0.000	0.000	0.000	0.000
136	C	216	ASP	-1	-0.774	-0.902	13.263	-1.162	-1.162	0.000	0.000	0.000	0.000
137	C	217	GLN	0	0.033	0.025	9.500	0.187	0.187	0.000	0.000	0.000	0.000
138	C	218	ASN	0	-0.028	0.000	12.253	-0.025	-0.025	0.000	0.000	0.000	0.000
139	C	219	PRO	0	-0.022	0.001	15.491	0.074	0.074	0.000	0.000	0.000	0.000
140	C	220	ARG	1	0.868	0.914	17.484	0.799	0.799	0.000	0.000	0.000	0.000
141	C	221	LYS	1	0.896	0.951	21.868	0.334	0.334	0.000	0.000	0.000	0.000
142	C	222	PHE	0	-0.041	-0.002	23.450	-0.003	-0.003	0.000	0.000	0.000	0.000
143	C	223	TYR	0	-0.014	-0.047	27.998	0.027	0.027	0.000	0.000	0.000	0.000
144	C	224	LEU	0	0.002	-0.010	31.451	-0.003	-0.003	0.000	0.000	0.000	0.000
145	C	225	ALA	0	-0.008	-0.016	34.580	0.014	0.014	0.000	0.000	0.000	0.000
146	C	226	GLY	0	0.029	0.021	35.872	-0.007	-0.007	0.000	0.000	0.000	0.000
147	C	227	ASN	0	-0.012	0.006	35.006	-0.025	-0.025	0.000	0.000	0.000	0.000
148	C	228	PRO	0	-0.059	-0.028	31.487	0.005	0.005	0.000	0.000	0.000	0.000
149	C	229	GLU	-1	-0.882	-0.938	30.147	-0.298	-0.298	0.000	0.000	0.000	0.000
150	C	230	ASN	0	-0.067	-0.051	25.560	0.013	0.013	0.000	0.000	0.000	0.000
151	C	231	GLU	-1	-0.778	-0.865	25.180	-0.314	-0.314	0.000	0.000	0.000	0.000
152	C	232	PHE	0	-0.004	-0.002	19.885	-0.007	-0.007	0.000	0.000	0.000	0.000
153	C	233	ASN	0	-0.002	-0.027	20.990	-0.028	-0.028	0.000	0.000	0.000	0.000
154	C	234	GLN	0	0.036	0.005	21.447	0.041	0.041	0.000	0.000	0.000	0.000
155	C	235	GLN	0	-0.001	0.005	23.109	-0.024	-0.024	0.000	0.000	0.000	0.000
156	C	236	GLY	0	0.040	0.036	23.770	0.013	0.013	0.000	0.000	0.000	0.000
157	C	237	GLN	0	-0.056	-0.018	18.204	-0.051	-0.051	0.000	0.000	0.000	0.000
158	C	268	GLY	0	0.027	0.016	30.422	-0.011	-0.011	0.000	0.000	0.000	0.000
159	C	269	ASN	0	0.021	-0.010	31.387	0.025	0.025	0.000	0.000	0.000	0.000
160	C	270	ASN	0	-0.100	-0.026	31.654	-0.021	-0.021	0.000	0.000	0.000	0.000
161	C	271	VAL	0	0.054	0.020	30.589	-0.004	-0.004	0.000	0.000	0.000	0.000
162	C	272	PHE	0	0.012	0.006	32.726	0.003	0.003	0.000	0.000	0.000	0.000
163	C	273	SER	0	-0.072	-0.047	34.472	0.002	0.002	0.000	0.000	0.000	0.000
164	C	274	GLY	0	-0.011	0.007	33.823	-0.004	-0.004	0.000	0.000	0.000	0.000
165	C	275	PHE	0	-0.063	-0.029	34.480	-0.001	-0.001	0.000	0.000	0.000	0.000
166	C	276	ASN	0	0.025	0.001	37.602	0.012	0.012	0.000	0.000	0.000	0.000
167	C	277	THR	0	0.021	-0.018	40.839	0.006	0.006	0.000	0.000	0.000	0.000
168	C	278	GLN	0	0.017	0.026	43.096	0.010	0.010	0.000	0.000	0.000	0.000
169	C	279	LEU	0	0.025	0.015	40.638	0.005	0.005	0.000	0.000	0.000	0.000
170	C	280	LEU	0	-0.015	0.002	39.602	0.003	0.003	0.000	0.000	0.000	0.000
171	C	281	ALA	0	0.063	0.023	42.594	0.004	0.004	0.000	0.000	0.000	0.000
172	C	282	GLN	0	-0.032	-0.004	46.105	0.004	0.004	0.000	0.000	0.000	0.000
173	C	283	ALA	0	-0.063	-0.032	42.825	0.005	0.005	0.000	0.000	0.000	0.000
174	C	284	LEU	0	-0.032	-0.026	42.616	0.003	0.003	0.000	0.000	0.000	0.000
175	C	285	ASN	0	-0.084	-0.026	45.593	0.009	0.009	0.000	0.000	0.000	0.000
176	C	286	VAL	0	0.019	-0.002	47.333	0.006	0.006	0.000	0.000	0.000	0.000
177	C	287	ASN	0	-0.008	-0.009	48.953	-0.008	-0.008	0.000	0.000	0.000	0.000
178	C	288	GLU	-1	-0.804	-0.914	48.038	-0.139	-0.139	0.000	0.000	0.000	0.000
179	C	289	GLU	-1	-0.950	-0.958	47.677	-0.133	-0.133	0.000	0.000	0.000	0.000
180	C	290	THR	0	-0.083	-0.080	47.661	-0.004	-0.004	0.000	0.000	0.000	0.000
181	C	291	ALA	0	0.058	0.063	43.806	-0.004	-0.004	0.000	0.000	0.000	0.000
182	C	292	ARG	1	0.881	0.920	42.840	0.141	0.141	0.000	0.000	0.000	0.000
183	C	293	ASN	0	0.069	0.045	43.950	0.000	0.000	0.000	0.000	0.000	0.000
184	C	294	LEU	0	-0.018	0.036	40.664	-0.010	-0.010	0.000	0.000	0.000	0.000
185	C	295	GLN	0	0.063	0.005	38.831	-0.014	-0.014	0.000	0.000	0.000	0.000
186	C	296	GLY	0	-0.071	-0.026	38.247	-0.010	-0.010	0.000	0.000	0.000	0.000
187	C	297	GLN	0	-0.007	-0.014	38.818	-0.011	-0.011	0.000	0.000	0.000	0.000
188	C	298	ASN	0	-0.055	-0.031	40.241	-0.005	-0.005	0.000	0.000	0.000	0.000
189	C	299	ASP	-1	-0.857	-0.912	39.785	-0.171	-0.171	0.000	0.000	0.000	0.000
190	C	300	ASN	0	-0.001	-0.007	39.547	-0.018	-0.018	0.000	0.000	0.000	0.000
191	C	301	ARG	1	0.845	0.927	39.264	0.163	0.163	0.000	0.000	0.000	0.000
192	C	302	ASN	0	0.069	0.033	33.730	0.004	0.004	0.000	0.000	0.000	0.000
193	C	303	GLN	0	0.005	-0.010	30.254	0.026	0.026	0.000	0.000	0.000	0.000
194	C	304	ILE	0	-0.039	-0.008	33.510	0.007	0.007	0.000	0.000	0.000	0.000
195	C	305	ILE	0	-0.010	0.001	36.746	0.003	0.003	0.000	0.000	0.000	0.000
196	C	306	GLN	0	0.007	0.012	40.474	0.011	0.011	0.000	0.000	0.000	0.000
197	C	307	VAL	0	-0.003	0.000	43.831	-0.002	-0.002	0.000	0.000	0.000	0.000
198	C	308	ARG	1	0.931	0.964	46.280	0.096	0.096	0.000	0.000	0.000	0.000
199	C	309	GLY	0	-0.016	-0.006	49.985	0.003	0.003	0.000	0.000	0.000	0.000
200	C	310	ASN	0	0.015	-0.006	49.573	-0.004	-0.004	0.000	0.000	0.000	0.000
201	C	311	LEU	0	-0.023	0.004	44.394	-0.001	-0.001	0.000	0.000	0.000	0.000
202	C	312	ASP	-1	-0.975	-0.985	48.494	-0.082	-0.082	0.000	0.000	0.000	0.000
203	C	313	PHE	0	0.067	0.023	45.495	-0.003	-0.003	0.000	0.000	0.000	0.000
204	C	314	VAL	0	0.003	0.025	48.652	0.005	0.005	0.000	0.000	0.000	0.000
205	C	315	GLN	0	-0.040	-0.033	47.192	-0.002	-0.002	0.000	0.000	0.000	0.000
206	C	316	PRO	0	0.040	0.006	47.796	0.003	0.003	0.000	0.000	0.000	0.000
207	C	317	PRO	0	-0.100	-0.041	49.821	0.004	0.004	0.000	0.000	0.000	0.000
208	C	318	ARG	1	1.009	1.013	52.357	0.041	0.041	0.000	0.000	0.000	0.000
209	C	349	LEU	0	0.029	0.032	45.557	0.000	0.000	0.000	0.000	0.000	0.000
210	C	350	GLU	-1	-0.909	-0.998	41.517	-0.073	-0.073	0.000	0.000	0.000	0.000
211	C	351	GLU	-1	-0.965	-0.966	43.482	-0.046	-0.046	0.000	0.000	0.000	0.000
212	C	352	THR	0	-0.024	-0.024	40.798	0.000	0.000	0.000	0.000	0.000	0.000
213	C	353	PHE	0	0.010	-0.004	37.094	-0.001	-0.001	0.000	0.000	0.000	0.000
214	C	355	SER	0	-0.047	-0.009	39.506	-0.005	-0.005	0.000	0.000	0.000	0.000
215	C	356	LEU	0	-0.026	0.014	32.907	0.009	0.009	0.000	0.000	0.000	0.000
216	C	357	ARG	1	0.856	0.923	35.976	0.033	0.033	0.000	0.000	0.000	0.000
217	C	358	LEU	0	0.049	0.013	32.590	-0.001	-0.001	0.000	0.000	0.000	0.000
218	C	359	LYS	1	0.855	0.938	32.731	0.060	0.060	0.000	0.000	0.000	0.000
219	C	360	GLU	-1	-0.875	-0.965	34.147	-0.001	-0.001	0.000	0.000	0.000	0.000
220	C	361	ASN	0	-0.120	-0.065	34.610	0.006	0.006	0.000	0.000	0.000	0.000
221	C	362	ILE	0	0.066	0.033	30.530	0.006	0.006	0.000	0.000	0.000	0.000
222	C	363	GLY	0	0.009	0.010	34.923	0.005	0.005	0.000	0.000	0.000	0.000
223	C	364	ASN	0	-0.086	-0.050	36.374	0.009	0.009	0.000	0.000	0.000	0.000
224	C	365	PRO	0	0.020	-0.019	39.218	0.004	0.004	0.000	0.000	0.000	0.000
225	C	366	GLU	-1	-0.869	-0.933	40.716	0.015	0.015	0.000	0.000	0.000	0.000
226	C	367	ARG	1	0.847	0.935	38.622	0.012	0.012	0.000	0.000	0.000	0.000
227	C	368	ALA	0	-0.031	0.003	37.013	0.001	0.001	0.000	0.000	0.000	0.000
228	C	369	ASP	-1	-0.831	-0.927	34.649	0.049	0.049	0.000	0.000	0.000	0.000
229	C	370	ILE	0	-0.015	-0.007	32.534	0.009	0.009	0.000	0.000	0.000	0.000
230	C	371	PHE	0	0.002	-0.020	36.483	-0.008	-0.008	0.000	0.000	0.000	0.000
231	C	372	SER	0	-0.002	0.010	38.927	0.003	0.003	0.000	0.000	0.000	0.000
232	C	373	PRO	0	0.035	0.005	40.432	0.000	0.000	0.000	0.000	0.000	0.000
233	C	374	ARG	1	0.914	0.955	42.239	-0.048	-0.048	0.000	0.000	0.000	0.000
234	C	375	ALA	0	-0.005	0.014	37.010	0.003	0.003	0.000	0.000	0.000	0.000
235	C	376	GLY	0	0.064	0.029	36.129	-0.003	-0.003	0.000	0.000	0.000	0.000
236	C	377	ARG	1	0.876	0.957	36.163	-0.010	-0.010	0.000	0.000	0.000	0.000
237	C	378	ILE	0	0.026	0.002	29.990	-0.006	-0.006	0.000	0.000	0.000	0.000
238	C	379	SER	0	0.036	0.046	32.823	0.003	0.003	0.000	0.000	0.000	0.000
239	C	380	THR	0	-0.031	-0.021	29.484	0.005	0.005	0.000	0.000	0.000	0.000
240	C	381	LEU	0	-0.036	0.000	29.512	-0.009	-0.009	0.000	0.000	0.000	0.000
241	C	382	ASN	0	0.048	-0.010	27.980	-0.004	-0.004	0.000	0.000	0.000	0.000
242	C	383	SER	0	0.010	-0.017	27.830	-0.016	-0.016	0.000	0.000	0.000	0.000
243	C	384	HIS	0	-0.068	-0.012	30.264	-0.014	-0.014	0.000	0.000	0.000	0.000
244	C	385	ASN	0	-0.027	-0.003	32.689	0.005	0.005	0.000	0.000	0.000	0.000
245	C	386	LEU	0	0.002	-0.015	30.520	-0.009	-0.009	0.000	0.000	0.000	0.000
246	C	387	PRO	0	0.012	-0.013	31.303	-0.002	-0.002	0.000	0.000	0.000	0.000
247	C	388	ILE	0	-0.008	-0.014	29.120	0.002	0.002	0.000	0.000	0.000	0.000
248	C	389	LEU	0	-0.004	0.034	26.466	-0.015	-0.015	0.000	0.000	0.000	0.000
249	C	390	ARG	1	1.002	1.009	25.820	0.001	0.001	0.000	0.000	0.000	0.000
250	C	391	PHE	0	-0.081	-0.028	25.556	0.003	0.003	0.000	0.000	0.000	0.000
251	C	392	LEU	0	0.015	-0.029	23.283	-0.023	-0.023	0.000	0.000	0.000	0.000
252	C	393	ARG	1	0.860	0.957	20.370	-0.015	-0.015	0.000	0.000	0.000	0.000
253	C	394	LEU	0	0.037	0.027	20.020	-0.012	-0.012	0.000	0.000	0.000	0.000
254	C	395	SER	0	-0.047	-0.019	23.089	0.012	0.012	0.000	0.000	0.000	0.000
255	C	396	ALA	0	-0.029	-0.017	24.149	-0.014	-0.014	0.000	0.000	0.000	0.000
256	C	397	GLU	-1	-0.798	-0.851	26.374	0.127	0.127	0.000	0.000	0.000	0.000
257	C	398	ARG	1	0.831	0.924	28.227	-0.003	-0.003	0.000	0.000	0.000	0.000
258	C	399	GLY	0	0.028	0.027	30.524	0.008	0.008	0.000	0.000	0.000	0.000
259	C	400	PHE	0	-0.041	-0.046	32.071	-0.013	-0.013	0.000	0.000	0.000	0.000
260	C	401	PHE	0	-0.056	0.009	30.954	0.008	0.008	0.000	0.000	0.000	0.000
261	C	402	TYR	0	-0.064	-0.041	34.933	-0.008	-0.008	0.000	0.000	0.000	0.000
262	C	403	ARG	1	0.928	0.941	37.239	-0.023	-0.023	0.000	0.000	0.000	0.000
263	C	404	ASN	0	-0.013	0.005	35.700	0.004	0.004	0.000	0.000	0.000	0.000
264	C	405	GLY	0	0.055	0.048	35.634	0.005	0.005	0.000	0.000	0.000	0.000
265	C	406	ILE	0	0.010	-0.027	30.646	0.002	0.002	0.000	0.000	0.000	0.000
266	C	407	TYR	0	-0.014	-0.050	27.101	0.010	0.010	0.000	0.000	0.000	0.000
267	C	408	SER	0	-0.098	-0.082	28.455	0.021	0.021	0.000	0.000	0.000	0.000
268	C	409	PRO	0	0.053	0.042	25.974	0.002	0.002	0.000	0.000	0.000	0.000
269	C	410	HIS	0	-0.031	-0.023	23.679	0.001	0.001	0.000	0.000	0.000	0.000
270	C	411	TRP	0	0.048	0.037	19.024	-0.024	-0.024	0.000	0.000	0.000	0.000
271	C	412	ASN	0	-0.013	-0.009	18.514	-0.060	-0.060	0.000	0.000	0.000	0.000
272	C	413	VAL	0	-0.030	-0.018	18.686	0.080	0.080	0.000	0.000	0.000	0.000
273	C	414	ASN	0	0.081	0.045	18.295	0.090	0.090	0.000	0.000	0.000	0.000
274	C	415	ALA	0	0.010	0.003	17.274	-0.048	-0.048	0.000	0.000	0.000	0.000
275	C	416	HIS	0	0.062	0.059	11.279	0.093	0.093	0.000	0.000	0.000	0.000
276	C	417	SER	0	0.005	-0.009	16.412	-0.059	-0.059	0.000	0.000	0.000	0.000
277	C	418	VAL	0	-0.003	0.016	17.069	0.009	0.009	0.000	0.000	0.000	0.000
278	C	419	VAL	0	-0.019	-0.013	19.566	0.004	0.004	0.000	0.000	0.000	0.000
279	C	420	TYR	0	0.041	0.018	22.875	-0.028	-0.028	0.000	0.000	0.000	0.000
280	C	421	VAL	0	0.011	0.025	25.493	0.019	0.019	0.000	0.000	0.000	0.000
281	C	422	ILE	0	-0.006	0.002	28.290	-0.013	-0.013	0.000	0.000	0.000	0.000
282	C	423	ARG	1	0.897	0.932	31.400	0.013	0.013	0.000	0.000	0.000	0.000
283	C	424	GLY	0	-0.039	-0.010	33.200	0.010	0.010	0.000	0.000	0.000	0.000
284	C	425	ASN	0	0.029	0.008	31.393	-0.011	-0.011	0.000	0.000	0.000	0.000
285	C	426	ALA	0	0.055	-0.002	28.777	0.005	0.005	0.000	0.000	0.000	0.000
286	C	427	ARG	1	0.908	0.985	27.112	-0.141	-0.141	0.000	0.000	0.000	0.000
287	C	428	VAL	0	-0.030	-0.032	22.313	0.012	0.012	0.000	0.000	0.000	0.000
288	C	429	GLN	0	-0.019	-0.011	22.180	-0.019	-0.019	0.000	0.000	0.000	0.000
289	C	430	VAL	0	-0.014	-0.011	16.486	0.011	0.011	0.000	0.000	0.000	0.000
290	C	431	VAL	0	-0.013	-0.010	17.052	-0.010	-0.010	0.000	0.000	0.000	0.000
291	C	432	ASN	0	0.071	0.032	11.988	0.002	0.002	0.000	0.000	0.000	0.000
292	C	433	GLU	-1	-0.937	-0.983	9.253	2.159	2.159	0.000	0.000	0.000	0.000
293	C	434	ASN	0	-0.042	-0.021	11.329	-0.060	-0.060	0.000	0.000	0.000	0.000
294	C	435	GLY	0	-0.031	-0.003	15.066	-0.093	-0.093	0.000	0.000	0.000	0.000
295	C	436	ASP	-1	-0.892	-0.935	15.132	0.530	0.530	0.000	0.000	0.000	0.000
296	C	437	ALA	0	-0.034	-0.043	16.466	0.038	0.038	0.000	0.000	0.000	0.000
297	C	438	ILE	0	-0.027	-0.001	11.905	-0.065	-0.065	0.000	0.000	0.000	0.000
298	C	439	LEU	0	-0.002	-0.009	15.679	-0.089	-0.089	0.000	0.000	0.000	0.000
299	C	440	ASP	-1	-0.878	-0.936	18.681	0.191	0.191	0.000	0.000	0.000	0.000
300	C	441	GLN	0	0.055	0.033	22.087	-0.023	-0.023	0.000	0.000	0.000	0.000
301	C	442	GLU	-1	-0.982	-1.000	24.592	0.039	0.039	0.000	0.000	0.000	0.000
302	C	443	VAL	0	-0.057	-0.005	23.774	-0.018	-0.018	0.000	0.000	0.000	0.000
303	C	444	GLN	0	0.029	-0.014	26.462	0.000	0.000	0.000	0.000	0.000	0.000
304	C	445	GLN	0	-0.040	-0.048	28.378	-0.009	-0.009	0.000	0.000	0.000	0.000
305	C	446	GLY	0	-0.030	0.001	29.157	-0.005	-0.005	0.000	0.000	0.000	0.000
306	C	447	GLN	0	0.060	0.031	24.492	-0.004	-0.004	0.000	0.000	0.000	0.000
307	C	448	LEU	0	-0.016	-0.003	19.394	0.018	0.018	0.000	0.000	0.000	0.000
308	C	449	PHE	0	-0.014	-0.031	19.489	-0.024	-0.024	0.000	0.000	0.000	0.000
309	C	450	ILE	0	0.015	0.007	14.341	0.012	0.012	0.000	0.000	0.000	0.000
310	C	451	VAL	0	-0.010	0.013	16.507	0.039	0.039	0.000	0.000	0.000	0.000
311	C	452	PRO	0	0.023	0.002	11.851	-0.017	-0.017	0.000	0.000	0.000	0.000
312	C	453	GLN	0	0.047	0.008	13.159	-0.060	-0.060	0.000	0.000	0.000	0.000
313	C	454	ASN	0	-0.048	-0.030	13.819	0.043	0.043	0.000	0.000	0.000	0.000
314	C	455	HIS	0	-0.051	0.005	11.090	-0.008	-0.008	0.000	0.000	0.000	0.000
315	C	456	GLY	0	-0.034	-0.010	16.293	-0.076	-0.076	0.000	0.000	0.000	0.000
316	C	457	VAL	0	0.010	-0.003	19.710	-0.019	-0.019	0.000	0.000	0.000	0.000
317	C	458	ILE	0	-0.024	-0.002	21.998	-0.016	-0.016	0.000	0.000	0.000	0.000
318	C	459	GLN	0	0.048	-0.003	25.160	-0.037	-0.037	0.000	0.000	0.000	0.000
319	C	460	GLN	0	-0.003	0.003	27.693	-0.001	-0.001	0.000	0.000	0.000	0.000
320	C	461	ALA	0	-0.039	0.015	31.247	-0.009	-0.009	0.000	0.000	0.000	0.000
321	C	462	GLY	0	0.075	0.045	33.223	0.004	0.004	0.000	0.000	0.000	0.000
322	C	463	ASN	0	-0.017	-0.022	35.114	0.009	0.009	0.000	0.000	0.000	0.000
323	C	464	GLN	0	0.006	-0.012	37.375	0.004	0.004	0.000	0.000	0.000	0.000
324	C	465	GLY	0	-0.024	-0.004	36.328	-0.004	-0.004	0.000	0.000	0.000	0.000
325	C	466	PHE	0	-0.002	-0.006	26.950	-0.003	-0.003	0.000	0.000	0.000	0.000
326	C	467	GLU	-1	-0.830	-0.881	32.628	-0.009	-0.009	0.000	0.000	0.000	0.000
327	C	468	TYR	0	-0.068	-0.057	26.953	-0.008	-0.008	0.000	0.000	0.000	0.000
328	C	469	PHE	0	0.047	0.008	25.072	0.010	0.010	0.000	0.000	0.000	0.000
329	C	470	ALA	0	0.019	-0.001	23.707	-0.009	-0.009	0.000	0.000	0.000	0.000
330	C	471	PHE	0	-0.004	-0.005	18.925	0.007	0.007	0.000	0.000	0.000	0.000
331	C	472	LYS	1	0.941	0.963	20.205	-0.144	-0.144	0.000	0.000	0.000	0.000
332	C	473	THR	0	0.000	0.001	15.598	0.005	0.005	0.000	0.000	0.000	0.000
333	C	474	GLU	-1	-0.797	-0.912	17.679	0.154	0.154	0.000	0.000	0.000	0.000
334	C	475	GLU	-1	-0.849	-0.902	20.210	0.022	0.022	0.000	0.000	0.000	0.000
335	C	476	ASN	0	0.005	0.007	23.570	-0.013	-0.013	0.000	0.000	0.000	0.000
336	C	477	ALA	0	-0.024	0.005	22.434	0.037	0.037	0.000	0.000	0.000	0.000
337	C	478	PHE	0	-0.051	-0.028	23.398	-0.016	-0.016	0.000	0.000	0.000	0.000
338	C	479	ILE	0	-0.014	-0.007	23.040	0.034	0.034	0.000	0.000	0.000	0.000
339	C	480	ASN	0	0.002	0.010	23.687	-0.052	-0.052	0.000	0.000	0.000	0.000
340	C	481	THR	0	0.019	0.013	24.598	0.018	0.018	0.000	0.000	0.000	0.000
341	C	482	LEU	0	0.045	0.002	23.517	0.002	0.002	0.000	0.000	0.000	0.000
342	C	483	ALA	0	0.007	-0.009	27.818	-0.004	-0.004	0.000	0.000	0.000	0.000
343	C	484	GLY	0	0.047	0.039	31.008	-0.016	-0.016	0.000	0.000	0.000	0.000
344	C	485	ARG	1	0.890	0.963	34.023	-0.112	-0.112	0.000	0.000	0.000	0.000
345	C	486	THR	0	0.030	-0.006	32.281	-0.006	-0.006	0.000	0.000	0.000	0.000
346	C	487	SER	0	-0.085	-0.007	30.385	0.020	0.020	0.000	0.000	0.000	0.000
347	C	488	PHE	0	0.124	0.027	26.930	-0.007	-0.007	0.000	0.000	0.000	0.000
348	C	489	LEU	0	0.030	0.018	29.091	-0.004	-0.004	0.000	0.000	0.000	0.000
349	C	490	ARG	1	0.876	0.944	31.294	-0.175	-0.175	0.000	0.000	0.000	0.000
350	C	491	ALA	0	-0.006	0.000	31.251	-0.014	-0.014	0.000	0.000	0.000	0.000
351	C	492	LEU	0	-0.026	0.007	28.884	0.003	0.003	0.000	0.000	0.000	0.000
352	C	493	PRO	0	0.022	-0.005	33.071	-0.019	-0.019	0.000	0.000	0.000	0.000
353	C	494	ASP	-1	-0.851	-0.945	35.684	0.195	0.195	0.000	0.000	0.000	0.000
354	C	495	GLU	-1	-0.836	-0.919	36.750	0.207	0.207	0.000	0.000	0.000	0.000
355	C	496	VAL	0	0.015	0.020	31.535	0.005	0.005	0.000	0.000	0.000	0.000
356	C	497	LEU	0	0.001	-0.001	31.793	0.015	0.015	0.000	0.000	0.000	0.000
357	C	498	ALA	0	-0.013	-0.008	33.336	0.007	0.007	0.000	0.000	0.000	0.000
358	C	499	ASN	0	-0.054	-0.045	34.229	0.004	0.004	0.000	0.000	0.000	0.000
359	C	500	ALA	0	-0.013	0.022	29.256	0.011	0.011	0.000	0.000	0.000	0.000
360	C	501	TYR	0	-0.025	-0.018	27.658	0.022	0.022	0.000	0.000	0.000	0.000
361	C	502	GLN	0	-0.053	-0.010	31.950	-0.009	-0.009	0.000	0.000	0.000	0.000
362	C	503	ILE	0	-0.007	0.014	34.581	-0.011	-0.011	0.000	0.000	0.000	0.000
363	C	504	SER	0	-0.046	-0.027	37.346	-0.005	-0.005	0.000	0.000	0.000	0.000
364	C	505	ARG	1	0.918	0.934	39.686	-0.175	-0.175	0.000	0.000	0.000	0.000
365	C	506	GLU	-1	-0.955	-0.991	41.353	0.136	0.136	0.000	0.000	0.000	0.000
366	C	507	GLN	0	0.124	0.050	38.012	0.003	0.003	0.000	0.000	0.000	0.000
367	C	508	ALA	0	0.047	0.036	36.582	0.003	0.003	0.000	0.000	0.000	0.000
368	C	509	ARG	1	0.977	0.990	37.376	-0.140	-0.140	0.000	0.000	0.000	0.000
369	C	510	GLN	0	-0.015	-0.013	39.200	-0.006	-0.006	0.000	0.000	0.000	0.000
370	C	511	LEU	0	-0.015	-0.013	32.837	-0.003	-0.003	0.000	0.000	0.000	0.000
371	C	512	LYS	1	0.811	0.932	35.186	-0.209	-0.209	0.000	0.000	0.000	0.000
372	C	513	TYR	0	-0.075	-0.049	36.651	0.000	0.000	0.000	0.000	0.000	0.000
373	C	514	ASN	0	0.031	0.039	38.604	-0.013	-0.013	0.000	0.000	0.000	0.000
374	C	515	ARG	1	0.860	0.917	35.696	-0.130	-0.130	0.000	0.000	0.000	0.000
375	C	516	GLN	0	0.023	0.021	38.241	-0.005	-0.005	0.000	0.000	0.000	0.000
376	C	517	GLU	-1	-0.834	-0.959	35.449	0.146	0.146	0.000	0.000	0.000	0.000
377	C	518	THR	0	-0.059	0.009	31.463	0.003	0.003	0.000	0.000	0.000	0.000
378	C	519	ILE	0	0.019	0.022	30.119	-0.006	-0.006	0.000	0.000	0.000	0.000
379	C	520	ALA	0	0.002	0.003	32.055	-0.011	-0.011	0.000	0.000	0.000	0.000
380	C	521	LEU	0	-0.058	-0.029	32.126	-0.002	-0.002	0.000	0.000	0.000	0.000
381	C	522	SER	0	-0.064	-0.039	35.756	-0.007	-0.007	0.000	0.000	0.000	0.000
382	C	523	SER	0	0.037	0.027	37.948	0.005	0.005	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(C:10:ASN)