FMO DATABASE

FMODB ID: Z655N

Calculation Name: 3EHK-B-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3EHK

Chain ID: B

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	-6387127.536076
FMO2-HF: Nuclear repulsion	6236522.275104
FMO2-HF: Total energy	-150605.260972
FMO2-MP2: Total energy	-151053.370231

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(B:10:ASN)

Summations of interaction energy for fragment #1(B: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.
-4.497	-0.715	0.048	-1.689	-2.141	0.004

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.023 / 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	B	12	CYS	0	-0.009	0.025	3.772	-3.113	-0.323	0.002	-1.391	-1.400	0.002
4	B	13	GLN	0	0.011	0.045	3.089	-1.441	-0.449	0.046	-0.298	-0.741	0.002
5	B	14	LEU	0	-0.031	-0.017	5.724	-0.709	-0.709	0.000	0.000	0.000	0.000
6	B	15	ASN	0	0.042	0.010	8.137	0.309	0.309	0.000	0.000	0.000	0.000
7	B	16	GLN	0	-0.024	-0.017	11.020	0.102	0.102	0.000	0.000	0.000	0.000
8	B	17	LEU	0	0.002	0.015	13.187	-0.092	-0.092	0.000	0.000	0.000	0.000
9	B	18	GLN	0	0.014	-0.011	15.784	-0.018	-0.018	0.000	0.000	0.000	0.000
10	B	19	ALA	0	-0.052	-0.004	18.869	-0.037	-0.037	0.000	0.000	0.000	0.000
11	B	20	ARG	1	0.870	0.938	16.666	0.300	0.300	0.000	0.000	0.000	0.000
12	B	21	GLU	-1	-0.901	-0.936	22.892	-0.119	-0.119	0.000	0.000	0.000	0.000
13	B	22	PRO	0	-0.068	-0.040	23.647	-0.022	-0.022	0.000	0.000	0.000	0.000
14	B	23	ASP	-1	-0.843	-0.929	20.600	-0.371	-0.371	0.000	0.000	0.000	0.000
15	B	24	ASN	0	-0.094	-0.053	21.857	0.002	0.002	0.000	0.000	0.000	0.000
16	B	25	ARG	1	0.889	0.914	25.779	0.222	0.222	0.000	0.000	0.000	0.000
17	B	26	ILE	0	0.007	0.035	28.361	-0.007	-0.007	0.000	0.000	0.000	0.000
18	B	27	GLN	0	-0.028	-0.030	31.113	0.005	0.005	0.000	0.000	0.000	0.000
19	B	28	ALA	0	0.005	-0.003	34.785	-0.010	-0.010	0.000	0.000	0.000	0.000
20	B	29	GLU	-1	-0.807	-0.920	36.705	-0.138	-0.138	0.000	0.000	0.000	0.000
21	B	30	ALA	0	-0.055	0.003	39.849	0.006	0.006	0.000	0.000	0.000	0.000
22	B	31	GLY	0	0.002	-0.007	36.984	0.001	0.001	0.000	0.000	0.000	0.000
23	B	32	GLN	0	-0.002	0.004	32.364	-0.005	-0.005	0.000	0.000	0.000	0.000
24	B	33	ILE	0	-0.004	0.009	27.452	0.009	0.009	0.000	0.000	0.000	0.000
25	B	34	GLU	-1	-0.804	-0.872	27.577	-0.202	-0.202	0.000	0.000	0.000	0.000
26	B	35	THR	0	0.003	0.021	22.606	0.001	0.001	0.000	0.000	0.000	0.000
27	B	36	TRP	0	0.029	0.029	19.422	0.019	0.019	0.000	0.000	0.000	0.000
28	B	37	ASN	0	-0.015	-0.010	16.919	-0.139	-0.139	0.000	0.000	0.000	0.000
29	B	38	PHE	0	0.034	0.022	14.693	0.040	0.040	0.000	0.000	0.000	0.000
30	B	39	ASN	0	-0.020	-0.019	12.221	-0.290	-0.290	0.000	0.000	0.000	0.000
31	B	40	GLN	0	0.010	0.010	11.073	-0.141	-0.141	0.000	0.000	0.000	0.000
32	B	41	GLY	0	0.021	0.001	8.715	-0.073	-0.073	0.000	0.000	0.000	0.000
33	B	42	ASP	-1	-0.869	-0.946	9.355	-0.189	-0.189	0.000	0.000	0.000	0.000
34	B	43	PHE	0	0.012	-0.009	11.639	0.057	0.057	0.000	0.000	0.000	0.000
35	B	44	GLN	0	-0.011	-0.007	8.024	-0.275	-0.275	0.000	0.000	0.000	0.000
36	B	46	ALA	0	0.011	-0.010	8.712	0.263	0.263	0.000	0.000	0.000	0.000
37	B	47	GLY	0	0.007	0.011	11.180	0.041	0.041	0.000	0.000	0.000	0.000
38	B	48	VAL	0	-0.053	-0.037	12.396	0.087	0.087	0.000	0.000	0.000	0.000
39	B	49	ALA	0	0.027	0.005	15.086	-0.105	-0.105	0.000	0.000	0.000	0.000
40	B	50	ALA	0	0.010	0.018	17.830	0.063	0.063	0.000	0.000	0.000	0.000
41	B	51	SER	0	0.012	0.005	21.228	-0.021	-0.021	0.000	0.000	0.000	0.000
42	B	52	ARG	1	0.837	0.874	24.486	0.191	0.191	0.000	0.000	0.000	0.000
43	B	53	ILE	0	-0.005	0.014	27.992	-0.003	-0.003	0.000	0.000	0.000	0.000
44	B	54	THR	0	0.025	0.011	30.982	0.020	0.020	0.000	0.000	0.000	0.000
45	B	55	ILE	0	-0.027	0.012	34.438	-0.005	-0.005	0.000	0.000	0.000	0.000
46	B	56	GLN	0	0.044	0.017	37.391	0.009	0.009	0.000	0.000	0.000	0.000
47	B	57	ARG	1	0.998	0.990	40.809	0.082	0.082	0.000	0.000	0.000	0.000
48	B	58	ASN	0	0.029	0.006	43.805	-0.001	-0.001	0.000	0.000	0.000	0.000
49	B	59	GLY	0	0.035	0.020	40.524	-0.004	-0.004	0.000	0.000	0.000	0.000
50	B	60	LEU	0	-0.014	-0.008	38.992	0.005	0.005	0.000	0.000	0.000	0.000
51	B	61	HIS	0	-0.056	-0.013	30.576	0.006	0.006	0.000	0.000	0.000	0.000
52	B	62	LEU	0	0.006	-0.006	35.113	0.004	0.004	0.000	0.000	0.000	0.000
53	B	63	PRO	0	-0.006	-0.004	33.989	-0.010	-0.010	0.000	0.000	0.000	0.000
54	B	64	SER	0	-0.018	-0.014	29.447	-0.017	-0.017	0.000	0.000	0.000	0.000
55	B	65	TYR	0	0.042	0.025	26.665	0.023	0.023	0.000	0.000	0.000	0.000
56	B	66	SER	0	0.022	0.028	22.091	-0.024	-0.024	0.000	0.000	0.000	0.000
57	B	67	ASN	0	0.010	-0.006	18.012	0.089	0.089	0.000	0.000	0.000	0.000
58	B	68	ALA	0	0.019	0.003	18.735	-0.026	-0.026	0.000	0.000	0.000	0.000
59	B	69	PRO	0	-0.036	0.014	19.601	0.040	0.040	0.000	0.000	0.000	0.000
60	B	70	GLN	0	0.039	-0.006	21.554	-0.024	-0.024	0.000	0.000	0.000	0.000
61	B	71	LEU	0	-0.031	-0.006	23.919	0.031	0.031	0.000	0.000	0.000	0.000
62	B	72	ILE	0	-0.020	-0.016	25.919	-0.011	-0.011	0.000	0.000	0.000	0.000
63	B	73	TYR	0	0.015	0.029	28.479	0.026	0.026	0.000	0.000	0.000	0.000
64	B	74	ILE	0	-0.014	-0.014	30.158	-0.010	-0.010	0.000	0.000	0.000	0.000
65	B	75	VAL	0	0.004	-0.012	31.186	0.014	0.014	0.000	0.000	0.000	0.000
66	B	76	GLN	0	0.022	-0.004	33.742	0.014	0.014	0.000	0.000	0.000	0.000
67	B	77	GLY	0	0.045	0.048	37.382	-0.008	-0.008	0.000	0.000	0.000	0.000
68	B	78	ARG	1	0.923	0.920	39.795	0.075	0.075	0.000	0.000	0.000	0.000
69	B	79	GLY	0	0.061	0.038	40.558	-0.004	-0.004	0.000	0.000	0.000	0.000
70	B	80	VAL	0	-0.036	0.000	40.804	0.006	0.006	0.000	0.000	0.000	0.000
71	B	81	LEU	0	0.003	-0.001	33.280	-0.007	-0.007	0.000	0.000	0.000	0.000
72	B	82	GLY	0	0.026	0.008	37.614	0.010	0.010	0.000	0.000	0.000	0.000
73	B	83	ALA	0	-0.038	-0.018	34.245	-0.012	-0.012	0.000	0.000	0.000	0.000
74	B	84	VAL	0	-0.005	0.003	34.758	0.010	0.010	0.000	0.000	0.000	0.000
75	B	85	PHE	0	-0.016	-0.025	32.800	-0.011	-0.011	0.000	0.000	0.000	0.000
76	B	86	SER	0	0.006	-0.018	34.467	0.011	0.011	0.000	0.000	0.000	0.000
77	B	87	GLY	0	0.033	0.015	36.714	0.001	0.001	0.000	0.000	0.000	0.000
78	B	88	CYS	0	-0.044	-0.006	37.649	0.004	0.004	0.000	0.000	0.000	0.000
79	B	89	PRO	0	0.039	0.022	41.031	-0.003	-0.003	0.000	0.000	0.000	0.000
80	B	90	GLU	-1	-0.978	-0.980	43.480	-0.113	-0.113	0.000	0.000	0.000	0.000
81	B	91	THR	0	-0.024	-0.036	44.620	0.004	0.004	0.000	0.000	0.000	0.000
82	B	92	PHE	0	-0.055	-0.017	45.817	0.006	0.006	0.000	0.000	0.000	0.000
83	B	93	GLU	-1	-0.915	-0.998	48.124	-0.080	-0.080	0.000	0.000	0.000	0.000
84	B	94	GLU	-1	-0.883	-0.932	50.896	-0.069	-0.069	0.000	0.000	0.000	0.000
85	B	95	SER	0	-0.033	-0.008	54.396	-0.001	-0.001	0.000	0.000	0.000	0.000
86	B	96	GLN	0	-0.005	0.001	57.138	0.000	0.000	0.000	0.000	0.000	0.000
87	B	167	LEU	0	-0.035	-0.020	54.644	0.001	0.001	0.000	0.000	0.000	0.000
88	B	168	ASP	-1	-0.908	-0.953	49.115	-0.101	-0.101	0.000	0.000	0.000	0.000
89	B	169	ARG	1	0.981	0.986	48.283	0.089	0.089	0.000	0.000	0.000	0.000
90	B	170	HIS	0	0.025	0.020	43.916	-0.003	-0.003	0.000	0.000	0.000	0.000
91	B	171	GLN	0	0.092	0.031	38.980	-0.002	-0.002	0.000	0.000	0.000	0.000
92	B	172	LYS	1	0.908	0.976	41.026	0.074	0.074	0.000	0.000	0.000	0.000
93	B	173	THR	0	0.040	0.038	40.694	-0.010	-0.010	0.000	0.000	0.000	0.000
94	B	174	ARG	1	0.866	0.934	36.844	0.117	0.117	0.000	0.000	0.000	0.000
95	B	175	ARG	1	0.968	1.010	40.123	0.055	0.055	0.000	0.000	0.000	0.000
96	B	176	ILE	0	-0.005	0.008	36.108	0.006	0.006	0.000	0.000	0.000	0.000
97	B	177	ARG	1	0.949	0.925	38.166	0.050	0.050	0.000	0.000	0.000	0.000
98	B	178	GLU	-1	-0.899	-0.932	36.770	-0.052	-0.052	0.000	0.000	0.000	0.000
99	B	179	GLY	0	-0.036	-0.013	35.006	0.009	0.009	0.000	0.000	0.000	0.000
100	B	180	ASP	-1	-0.877	-0.945	34.834	-0.056	-0.056	0.000	0.000	0.000	0.000
101	B	181	VAL	0	0.022	0.023	29.177	-0.009	-0.009	0.000	0.000	0.000	0.000
102	B	182	VAL	0	-0.035	-0.038	30.927	0.010	0.010	0.000	0.000	0.000	0.000
103	B	183	ALA	0	0.034	0.013	28.177	-0.013	-0.013	0.000	0.000	0.000	0.000
104	B	184	ILE	0	-0.049	-0.021	27.525	0.011	0.011	0.000	0.000	0.000	0.000
105	B	185	PRO	0	0.008	-0.003	25.898	-0.024	-0.024	0.000	0.000	0.000	0.000
106	B	186	ALA	0	0.057	0.036	22.486	-0.003	-0.003	0.000	0.000	0.000	0.000
107	B	187	GLY	0	-0.035	-0.019	24.572	0.016	0.016	0.000	0.000	0.000	0.000
108	B	188	VAL	0	-0.039	-0.009	26.952	0.022	0.022	0.000	0.000	0.000	0.000
109	B	189	ALA	0	-0.001	-0.012	29.506	-0.012	-0.012	0.000	0.000	0.000	0.000
110	B	190	TYR	0	-0.010	-0.023	28.953	0.012	0.012	0.000	0.000	0.000	0.000
111	B	191	TRP	0	0.060	0.045	33.520	-0.013	-0.013	0.000	0.000	0.000	0.000
112	B	192	SER	0	-0.010	-0.002	34.562	0.011	0.011	0.000	0.000	0.000	0.000
113	B	193	TYR	0	0.066	0.013	37.060	-0.006	-0.006	0.000	0.000	0.000	0.000
114	B	194	ASN	0	-0.110	-0.065	40.021	0.013	0.013	0.000	0.000	0.000	0.000
115	B	195	ASP	-1	-0.902	-0.978	41.453	-0.081	-0.081	0.000	0.000	0.000	0.000
116	B	196	GLY	0	-0.112	-0.035	43.688	0.006	0.006	0.000	0.000	0.000	0.000
117	B	197	ASP	-1	-0.868	-0.925	45.237	-0.067	-0.067	0.000	0.000	0.000	0.000
118	B	198	GLN	0	-0.026	-0.012	42.474	-0.001	-0.001	0.000	0.000	0.000	0.000
119	B	199	GLU	-1	-0.954	-0.976	38.595	-0.119	-0.119	0.000	0.000	0.000	0.000
120	B	200	LEU	0	-0.069	-0.006	36.475	0.006	0.006	0.000	0.000	0.000	0.000
121	B	201	VAL	0	0.052	0.018	32.619	-0.011	-0.011	0.000	0.000	0.000	0.000
122	B	202	ALA	0	-0.019	-0.021	31.141	0.015	0.015	0.000	0.000	0.000	0.000
123	B	203	VAL	0	0.009	0.032	25.863	-0.016	-0.016	0.000	0.000	0.000	0.000
124	B	204	ASN	0	-0.067	-0.041	25.528	0.026	0.026	0.000	0.000	0.000	0.000
125	B	205	LEU	0	0.013	-0.001	20.564	-0.026	-0.026	0.000	0.000	0.000	0.000
126	B	206	PHE	0	-0.004	-0.013	19.467	0.021	0.021	0.000	0.000	0.000	0.000
127	B	207	HIS	0	0.022	0.017	15.578	-0.048	-0.048	0.000	0.000	0.000	0.000
128	B	208	VAL	0	0.024	-0.009	13.097	0.030	0.030	0.000	0.000	0.000	0.000
129	B	209	SER	0	0.026	0.037	11.552	-0.108	-0.108	0.000	0.000	0.000	0.000
130	B	210	SER	0	-0.032	0.005	13.331	0.084	0.084	0.000	0.000	0.000	0.000
131	B	211	ASP	-1	-0.874	-0.947	15.706	-0.417	-0.417	0.000	0.000	0.000	0.000
132	B	212	HIS	0	-0.091	-0.053	17.245	-0.012	-0.012	0.000	0.000	0.000	0.000
133	B	213	ASN	0	-0.044	-0.028	15.293	0.066	0.066	0.000	0.000	0.000	0.000
134	B	214	GLN	0	-0.009	-0.010	16.227	-0.088	-0.088	0.000	0.000	0.000	0.000
135	B	215	LEU	0	-0.089	-0.026	17.041	-0.021	-0.021	0.000	0.000	0.000	0.000
136	B	216	ASP	-1	-0.771	-0.891	13.169	-1.211	-1.211	0.000	0.000	0.000	0.000
137	B	217	GLN	0	0.026	0.018	9.411	0.193	0.193	0.000	0.000	0.000	0.000
138	B	218	ASN	0	-0.021	0.000	12.186	-0.027	-0.027	0.000	0.000	0.000	0.000
139	B	219	PRO	0	-0.015	0.008	15.435	0.077	0.077	0.000	0.000	0.000	0.000
140	B	220	ARG	1	0.855	0.902	17.318	0.831	0.831	0.000	0.000	0.000	0.000
141	B	221	LYS	1	0.889	0.947	21.808	0.343	0.343	0.000	0.000	0.000	0.000
142	B	222	PHE	0	-0.046	-0.007	23.306	-0.001	-0.001	0.000	0.000	0.000	0.000
143	B	223	TYR	0	-0.013	-0.043	27.914	0.029	0.029	0.000	0.000	0.000	0.000
144	B	224	LEU	0	-0.004	-0.012	31.340	-0.003	-0.003	0.000	0.000	0.000	0.000
145	B	225	ALA	0	-0.009	-0.017	34.483	0.015	0.015	0.000	0.000	0.000	0.000
146	B	226	GLY	0	0.045	0.023	35.614	-0.009	-0.009	0.000	0.000	0.000	0.000
147	B	227	ASN	0	-0.015	0.008	34.894	-0.027	-0.027	0.000	0.000	0.000	0.000
148	B	228	PRO	0	-0.064	-0.030	31.389	0.005	0.005	0.000	0.000	0.000	0.000
149	B	229	GLU	-1	-0.881	-0.935	30.013	-0.307	-0.307	0.000	0.000	0.000	0.000
150	B	230	ASN	0	-0.067	-0.051	25.549	0.014	0.014	0.000	0.000	0.000	0.000
151	B	231	GLU	-1	-0.772	-0.865	25.091	-0.327	-0.327	0.000	0.000	0.000	0.000
152	B	232	PHE	0	-0.004	-0.005	19.856	-0.009	-0.009	0.000	0.000	0.000	0.000
153	B	233	ASN	0	0.003	-0.029	20.915	-0.027	-0.027	0.000	0.000	0.000	0.000
154	B	234	GLN	0	0.026	0.000	21.433	0.041	0.041	0.000	0.000	0.000	0.000
155	B	235	GLN	0	0.000	0.007	23.094	-0.024	-0.024	0.000	0.000	0.000	0.000
156	B	236	GLY	0	0.041	0.036	23.723	0.014	0.014	0.000	0.000	0.000	0.000
157	B	237	GLN	0	-0.054	-0.018	18.114	-0.054	-0.054	0.000	0.000	0.000	0.000
158	B	268	GLY	0	0.026	0.015	30.324	-0.012	-0.012	0.000	0.000	0.000	0.000
159	B	269	ASN	0	0.019	-0.009	31.288	0.026	0.026	0.000	0.000	0.000	0.000
160	B	270	ASN	0	-0.052	0.000	31.557	-0.022	-0.022	0.000	0.000	0.000	0.000
161	B	271	VAL	0	0.062	0.025	30.346	-0.004	-0.004	0.000	0.000	0.000	0.000
162	B	272	PHE	0	0.040	0.024	32.624	0.003	0.003	0.000	0.000	0.000	0.000
163	B	273	SER	0	-0.104	-0.089	34.268	0.005	0.005	0.000	0.000	0.000	0.000
164	B	274	GLY	0	-0.002	0.012	33.716	-0.003	-0.003	0.000	0.000	0.000	0.000
165	B	275	PHE	0	-0.046	-0.024	34.285	0.000	0.000	0.000	0.000	0.000	0.000
166	B	276	ASN	0	0.027	-0.004	37.491	0.012	0.012	0.000	0.000	0.000	0.000
167	B	277	THR	0	0.012	-0.012	40.743	0.005	0.005	0.000	0.000	0.000	0.000
168	B	278	GLN	0	0.020	0.029	42.994	0.011	0.011	0.000	0.000	0.000	0.000
169	B	279	LEU	0	0.012	0.007	40.483	0.005	0.005	0.000	0.000	0.000	0.000
170	B	280	LEU	0	-0.030	-0.006	39.560	0.003	0.003	0.000	0.000	0.000	0.000
171	B	281	ALA	0	0.067	0.027	42.508	0.004	0.004	0.000	0.000	0.000	0.000
172	B	282	GLN	0	-0.029	-0.005	45.994	0.004	0.004	0.000	0.000	0.000	0.000
173	B	283	ALA	0	-0.063	-0.030	42.743	0.005	0.005	0.000	0.000	0.000	0.000
174	B	284	LEU	0	-0.034	-0.029	42.487	0.004	0.004	0.000	0.000	0.000	0.000
175	B	285	ASN	0	-0.079	-0.022	45.514	0.009	0.009	0.000	0.000	0.000	0.000
176	B	286	VAL	0	0.011	-0.007	47.171	0.006	0.006	0.000	0.000	0.000	0.000
177	B	287	ASN	0	0.010	0.006	48.796	-0.008	-0.008	0.000	0.000	0.000	0.000
178	B	288	GLU	-1	-0.801	-0.905	47.927	-0.144	-0.144	0.000	0.000	0.000	0.000
179	B	289	GLU	-1	-0.929	-0.959	47.501	-0.136	-0.136	0.000	0.000	0.000	0.000
180	B	290	THR	0	-0.042	-0.030	48.089	-0.004	-0.004	0.000	0.000	0.000	0.000
181	B	291	ALA	0	0.025	0.010	44.245	-0.006	-0.006	0.000	0.000	0.000	0.000
182	B	292	ARG	1	0.896	0.930	43.217	0.147	0.147	0.000	0.000	0.000	0.000
183	B	293	ASN	0	-0.029	-0.019	43.127	0.000	0.000	0.000	0.000	0.000	0.000
184	B	294	LEU	0	-0.004	0.034	40.337	-0.008	-0.008	0.000	0.000	0.000	0.000
185	B	295	GLN	0	-0.054	-0.019	38.282	0.002	0.002	0.000	0.000	0.000	0.000
186	B	296	GLY	0	0.018	0.030	38.196	-0.010	-0.010	0.000	0.000	0.000	0.000
187	B	297	GLN	0	0.013	-0.004	38.695	-0.013	-0.013	0.000	0.000	0.000	0.000
188	B	298	ASN	0	-0.075	-0.039	40.094	-0.003	-0.003	0.000	0.000	0.000	0.000
189	B	299	ASP	-1	-0.857	-0.919	39.694	-0.177	-0.177	0.000	0.000	0.000	0.000
190	B	300	ASN	0	-0.007	-0.010	39.530	-0.019	-0.019	0.000	0.000	0.000	0.000
191	B	301	ARG	1	0.860	0.933	39.268	0.169	0.169	0.000	0.000	0.000	0.000
192	B	302	ASN	0	0.083	0.037	33.656	0.003	0.003	0.000	0.000	0.000	0.000
193	B	303	GLN	0	0.001	-0.018	30.266	0.026	0.026	0.000	0.000	0.000	0.000
194	B	304	ILE	0	-0.026	0.000	33.525	0.008	0.008	0.000	0.000	0.000	0.000
195	B	305	ILE	0	-0.014	-0.001	36.737	0.003	0.003	0.000	0.000	0.000	0.000
196	B	306	GLN	0	0.015	0.002	40.465	0.011	0.011	0.000	0.000	0.000	0.000
197	B	307	VAL	0	-0.023	-0.006	43.828	-0.002	-0.002	0.000	0.000	0.000	0.000
198	B	308	ARG	1	0.927	0.962	46.293	0.099	0.099	0.000	0.000	0.000	0.000
199	B	309	GLY	0	-0.021	-0.006	49.979	0.003	0.003	0.000	0.000	0.000	0.000
200	B	310	ASN	0	0.031	0.003	49.542	-0.004	-0.004	0.000	0.000	0.000	0.000
201	B	311	LEU	0	-0.057	-0.021	44.218	-0.001	-0.001	0.000	0.000	0.000	0.000
202	B	312	ASP	-1	-1.002	-1.014	48.235	-0.076	-0.076	0.000	0.000	0.000	0.000
203	B	313	PHE	0	0.081	0.051	45.394	-0.002	-0.002	0.000	0.000	0.000	0.000
204	B	314	VAL	0	0.038	0.057	48.578	0.005	0.005	0.000	0.000	0.000	0.000
205	B	315	GLN	0	-0.076	-0.039	46.454	0.000	0.000	0.000	0.000	0.000	0.000
206	B	316	PRO	0	0.025	-0.003	47.790	0.003	0.003	0.000	0.000	0.000	0.000
207	B	317	PRO	0	-0.089	-0.036	49.826	0.004	0.004	0.000	0.000	0.000	0.000
208	B	318	ARG	1	0.998	1.005	52.250	0.042	0.042	0.000	0.000	0.000	0.000
209	B	349	LEU	0	0.028	0.024	45.549	0.000	0.000	0.000	0.000	0.000	0.000
210	B	350	GLU	-1	-0.900	-0.990	41.407	-0.078	-0.078	0.000	0.000	0.000	0.000
211	B	351	GLU	-1	-0.965	-0.959	43.596	-0.049	-0.049	0.000	0.000	0.000	0.000
212	B	352	THR	0	-0.032	-0.031	40.698	0.000	0.000	0.000	0.000	0.000	0.000
213	B	353	PHE	0	0.012	-0.004	37.061	-0.001	-0.001	0.000	0.000	0.000	0.000
214	B	355	SER	0	-0.048	-0.011	39.397	-0.005	-0.005	0.000	0.000	0.000	0.000
215	B	356	LEU	0	-0.033	0.008	32.840	0.009	0.009	0.000	0.000	0.000	0.000
216	B	357	ARG	1	0.859	0.927	35.868	0.035	0.035	0.000	0.000	0.000	0.000
217	B	358	LEU	0	0.052	0.014	32.512	-0.001	-0.001	0.000	0.000	0.000	0.000
218	B	359	LYS	1	0.847	0.932	32.681	0.062	0.062	0.000	0.000	0.000	0.000
219	B	360	GLU	-1	-0.891	-0.967	34.065	-0.003	-0.003	0.000	0.000	0.000	0.000
220	B	361	ASN	0	-0.140	-0.079	34.656	0.006	0.006	0.000	0.000	0.000	0.000
221	B	362	ILE	0	0.057	0.034	30.598	0.006	0.006	0.000	0.000	0.000	0.000
222	B	363	GLY	0	0.024	0.008	34.804	0.004	0.004	0.000	0.000	0.000	0.000
223	B	364	ASN	0	-0.106	-0.068	36.464	0.004	0.004	0.000	0.000	0.000	0.000
224	B	365	PRO	0	-0.015	-0.031	39.297	0.005	0.005	0.000	0.000	0.000	0.000
225	B	366	GLU	-1	-0.841	-0.919	40.759	0.006	0.006	0.000	0.000	0.000	0.000
226	B	367	ARG	1	0.890	0.952	38.687	0.013	0.013	0.000	0.000	0.000	0.000
227	B	368	ALA	0	-0.038	0.006	37.045	0.001	0.001	0.000	0.000	0.000	0.000
228	B	369	ASP	-1	-0.821	-0.927	34.777	0.049	0.049	0.000	0.000	0.000	0.000
229	B	370	ILE	0	-0.015	-0.004	32.630	0.009	0.009	0.000	0.000	0.000	0.000
230	B	371	PHE	0	-0.007	-0.029	36.630	-0.008	-0.008	0.000	0.000	0.000	0.000
231	B	372	SER	0	-0.002	0.008	39.030	0.003	0.003	0.000	0.000	0.000	0.000
232	B	373	PRO	0	0.033	0.009	40.505	-0.001	-0.001	0.000	0.000	0.000	0.000
233	B	374	ARG	1	0.915	0.954	42.324	-0.051	-0.051	0.000	0.000	0.000	0.000
234	B	375	ALA	0	-0.014	0.004	37.142	0.003	0.003	0.000	0.000	0.000	0.000
235	B	376	GLY	0	0.068	0.031	36.117	-0.002	-0.002	0.000	0.000	0.000	0.000
236	B	377	ARG	1	0.868	0.956	36.223	-0.012	-0.012	0.000	0.000	0.000	0.000
237	B	378	ILE	0	0.033	0.011	30.092	-0.007	-0.007	0.000	0.000	0.000	0.000
238	B	379	SER	0	0.042	0.047	32.916	0.003	0.003	0.000	0.000	0.000	0.000
239	B	380	THR	0	-0.027	-0.014	29.630	0.004	0.004	0.000	0.000	0.000	0.000
240	B	381	LEU	0	-0.019	0.008	29.538	-0.008	-0.008	0.000	0.000	0.000	0.000
241	B	382	ASN	0	0.053	-0.008	27.925	-0.006	-0.006	0.000	0.000	0.000	0.000
242	B	383	SER	0	-0.003	-0.023	27.750	-0.017	-0.017	0.000	0.000	0.000	0.000
243	B	384	HIS	0	-0.071	-0.014	30.150	-0.013	-0.013	0.000	0.000	0.000	0.000
244	B	385	ASN	0	-0.030	-0.006	32.494	0.005	0.005	0.000	0.000	0.000	0.000
245	B	386	LEU	0	0.009	-0.010	30.520	-0.009	-0.009	0.000	0.000	0.000	0.000
246	B	387	PRO	0	0.009	-0.016	31.183	-0.003	-0.003	0.000	0.000	0.000	0.000
247	B	388	ILE	0	0.003	-0.007	29.117	0.002	0.002	0.000	0.000	0.000	0.000
248	B	389	LEU	0	-0.007	0.028	26.455	-0.016	-0.016	0.000	0.000	0.000	0.000
249	B	390	ARG	1	0.994	1.008	25.715	0.007	0.007	0.000	0.000	0.000	0.000
250	B	391	PHE	0	-0.075	-0.029	25.478	0.002	0.002	0.000	0.000	0.000	0.000
251	B	392	LEU	0	0.012	-0.029	23.207	-0.023	-0.023	0.000	0.000	0.000	0.000
252	B	393	ARG	1	0.869	0.963	20.231	-0.004	-0.004	0.000	0.000	0.000	0.000
253	B	394	LEU	0	0.039	0.026	19.971	-0.013	-0.013	0.000	0.000	0.000	0.000
254	B	395	SER	0	-0.032	-0.006	23.053	0.014	0.014	0.000	0.000	0.000	0.000
255	B	396	ALA	0	-0.022	-0.016	24.243	-0.015	-0.015	0.000	0.000	0.000	0.000
256	B	397	GLU	-1	-0.800	-0.837	26.413	0.129	0.129	0.000	0.000	0.000	0.000
257	B	398	ARG	1	0.844	0.932	28.236	-0.004	-0.004	0.000	0.000	0.000	0.000
258	B	399	GLY	0	0.024	0.025	30.614	0.008	0.008	0.000	0.000	0.000	0.000
259	B	400	PHE	0	-0.032	-0.041	32.130	-0.013	-0.013	0.000	0.000	0.000	0.000
260	B	401	PHE	0	-0.047	0.004	31.011	0.008	0.008	0.000	0.000	0.000	0.000
261	B	402	TYR	0	-0.072	-0.037	34.970	-0.008	-0.008	0.000	0.000	0.000	0.000
262	B	403	ARG	1	0.932	0.942	37.341	-0.025	-0.025	0.000	0.000	0.000	0.000
263	B	404	ASN	0	-0.014	0.006	35.790	0.004	0.004	0.000	0.000	0.000	0.000
264	B	405	GLY	0	0.055	0.046	35.640	0.005	0.005	0.000	0.000	0.000	0.000
265	B	406	ILE	0	0.007	-0.023	30.890	0.002	0.002	0.000	0.000	0.000	0.000
266	B	407	TYR	0	-0.007	-0.040	27.384	0.008	0.008	0.000	0.000	0.000	0.000
267	B	408	SER	0	-0.091	-0.077	28.501	0.023	0.023	0.000	0.000	0.000	0.000
268	B	409	PRO	0	0.044	0.041	26.226	0.002	0.002	0.000	0.000	0.000	0.000
269	B	410	HIS	0	-0.036	-0.028	23.930	-0.002	-0.002	0.000	0.000	0.000	0.000
270	B	411	TRP	0	0.050	0.036	19.252	-0.018	-0.018	0.000	0.000	0.000	0.000
271	B	412	ASN	0	-0.007	-0.002	18.652	-0.062	-0.062	0.000	0.000	0.000	0.000
272	B	413	VAL	0	-0.031	-0.020	18.770	0.084	0.084	0.000	0.000	0.000	0.000
273	B	414	ASN	0	0.080	0.046	18.363	0.089	0.089	0.000	0.000	0.000	0.000
274	B	415	ALA	0	0.002	0.002	17.262	-0.051	-0.051	0.000	0.000	0.000	0.000
275	B	416	HIS	0	0.072	0.059	11.337	0.102	0.102	0.000	0.000	0.000	0.000
276	B	417	SER	0	0.007	-0.010	16.484	-0.058	-0.058	0.000	0.000	0.000	0.000
277	B	418	VAL	0	-0.008	0.013	17.211	0.014	0.014	0.000	0.000	0.000	0.000
278	B	419	VAL	0	-0.021	-0.017	19.659	0.002	0.002	0.000	0.000	0.000	0.000
279	B	420	TYR	0	0.052	0.025	22.934	-0.027	-0.027	0.000	0.000	0.000	0.000
280	B	421	VAL	0	0.001	0.013	25.506	0.018	0.018	0.000	0.000	0.000	0.000
281	B	422	ILE	0	-0.007	0.001	28.335	-0.013	-0.013	0.000	0.000	0.000	0.000
282	B	423	ARG	1	0.902	0.933	31.456	0.011	0.011	0.000	0.000	0.000	0.000
283	B	424	GLY	0	-0.041	-0.012	33.300	0.011	0.011	0.000	0.000	0.000	0.000
284	B	425	ASN	0	0.030	0.004	31.555	-0.011	-0.011	0.000	0.000	0.000	0.000
285	B	426	ALA	0	0.063	0.002	28.747	0.004	0.004	0.000	0.000	0.000	0.000
286	B	427	ARG	1	0.898	0.984	27.247	-0.155	-0.155	0.000	0.000	0.000	0.000
287	B	428	VAL	0	-0.027	-0.026	22.362	0.012	0.012	0.000	0.000	0.000	0.000
288	B	429	GLN	0	-0.021	-0.012	22.379	-0.018	-0.018	0.000	0.000	0.000	0.000
289	B	430	VAL	0	-0.016	-0.011	16.699	0.008	0.008	0.000	0.000	0.000	0.000
290	B	431	VAL	0	-0.010	-0.011	17.320	-0.009	-0.009	0.000	0.000	0.000	0.000
291	B	432	ASN	0	0.062	0.026	12.230	-0.006	-0.006	0.000	0.000	0.000	0.000
292	B	433	GLU	-1	-0.933	-0.980	9.420	2.301	2.301	0.000	0.000	0.000	0.000
293	B	434	ASN	0	-0.044	-0.021	11.513	-0.071	-0.071	0.000	0.000	0.000	0.000
294	B	435	GLY	0	-0.031	-0.002	15.300	-0.095	-0.095	0.000	0.000	0.000	0.000
295	B	436	ASP	-1	-0.892	-0.941	15.320	0.580	0.580	0.000	0.000	0.000	0.000
296	B	437	ALA	0	-0.030	-0.037	16.593	0.043	0.043	0.000	0.000	0.000	0.000
297	B	438	ILE	0	-0.035	-0.001	11.889	-0.068	-0.068	0.000	0.000	0.000	0.000
298	B	439	LEU	0	-0.018	-0.017	15.877	-0.092	-0.092	0.000	0.000	0.000	0.000
299	B	440	ASP	-1	-0.868	-0.933	18.753	0.207	0.207	0.000	0.000	0.000	0.000
300	B	441	GLN	0	0.048	0.030	22.122	-0.023	-0.023	0.000	0.000	0.000	0.000
301	B	442	GLU	-1	-0.981	-1.003	24.632	0.046	0.046	0.000	0.000	0.000	0.000
302	B	443	VAL	0	-0.062	-0.005	23.850	-0.019	-0.019	0.000	0.000	0.000	0.000
303	B	444	GLN	0	0.032	-0.010	26.581	-0.001	-0.001	0.000	0.000	0.000	0.000
304	B	445	GLN	0	-0.044	-0.046	28.435	-0.010	-0.010	0.000	0.000	0.000	0.000
305	B	446	GLY	0	-0.020	0.008	29.194	-0.005	-0.005	0.000	0.000	0.000	0.000
306	B	447	GLN	0	0.064	0.031	24.612	-0.004	-0.004	0.000	0.000	0.000	0.000
307	B	448	LEU	0	-0.019	-0.005	19.378	0.016	0.016	0.000	0.000	0.000	0.000
308	B	449	PHE	0	-0.017	-0.033	19.539	-0.022	-0.022	0.000	0.000	0.000	0.000
309	B	450	ILE	0	0.016	0.006	14.417	0.004	0.004	0.000	0.000	0.000	0.000
310	B	451	VAL	0	-0.013	0.012	16.645	0.041	0.041	0.000	0.000	0.000	0.000
311	B	452	PRO	0	0.022	0.004	11.950	-0.021	-0.021	0.000	0.000	0.000	0.000
312	B	453	GLN	0	0.056	0.014	13.178	-0.077	-0.077	0.000	0.000	0.000	0.000
313	B	454	ASN	0	-0.046	-0.023	13.889	0.055	0.055	0.000	0.000	0.000	0.000
314	B	455	HIS	0	-0.056	-0.007	11.268	0.007	0.007	0.000	0.000	0.000	0.000
315	B	456	GLY	0	-0.028	-0.004	16.519	-0.088	-0.088	0.000	0.000	0.000	0.000
316	B	457	VAL	0	0.005	-0.008	19.836	-0.016	-0.016	0.000	0.000	0.000	0.000
317	B	458	ILE	0	-0.030	-0.002	22.209	-0.018	-0.018	0.000	0.000	0.000	0.000
318	B	459	GLN	0	0.048	-0.004	25.298	-0.037	-0.037	0.000	0.000	0.000	0.000
319	B	460	GLN	0	-0.003	0.005	27.792	-0.002	-0.002	0.000	0.000	0.000	0.000
320	B	461	ALA	0	-0.030	0.011	31.310	-0.009	-0.009	0.000	0.000	0.000	0.000
321	B	462	GLY	0	0.060	0.039	33.303	0.004	0.004	0.000	0.000	0.000	0.000
322	B	463	ASN	0	-0.018	-0.022	35.164	0.008	0.008	0.000	0.000	0.000	0.000
323	B	464	GLN	0	0.007	-0.010	37.359	0.004	0.004	0.000	0.000	0.000	0.000
324	B	465	GLY	0	-0.027	-0.007	36.404	-0.004	-0.004	0.000	0.000	0.000	0.000
325	B	466	PHE	0	0.001	-0.008	27.015	-0.003	-0.003	0.000	0.000	0.000	0.000
326	B	467	GLU	-1	-0.835	-0.870	32.703	-0.007	-0.007	0.000	0.000	0.000	0.000
327	B	468	TYR	0	-0.076	-0.077	26.939	-0.008	-0.008	0.000	0.000	0.000	0.000
328	B	469	PHE	0	0.047	0.007	25.144	0.009	0.009	0.000	0.000	0.000	0.000
329	B	470	ALA	0	0.011	-0.009	23.778	-0.005	-0.005	0.000	0.000	0.000	0.000
330	B	471	PHE	0	0.003	0.001	18.985	0.004	0.004	0.000	0.000	0.000	0.000
331	B	472	LYS	1	0.933	0.959	20.293	-0.146	-0.146	0.000	0.000	0.000	0.000
332	B	473	THR	0	0.015	0.011	15.713	0.007	0.007	0.000	0.000	0.000	0.000
333	B	474	GLU	-1	-0.803	-0.910	17.600	0.137	0.137	0.000	0.000	0.000	0.000
334	B	475	GLU	-1	-0.868	-0.916	20.082	0.019	0.019	0.000	0.000	0.000	0.000
335	B	476	ASN	0	-0.006	0.003	23.470	-0.013	-0.013	0.000	0.000	0.000	0.000
336	B	477	ALA	0	-0.023	-0.002	22.485	0.037	0.037	0.000	0.000	0.000	0.000
337	B	478	PHE	0	-0.047	-0.026	23.500	-0.016	-0.016	0.000	0.000	0.000	0.000
338	B	479	ILE	0	-0.013	-0.006	23.146	0.036	0.036	0.000	0.000	0.000	0.000
339	B	480	ASN	0	0.002	0.009	23.858	-0.052	-0.052	0.000	0.000	0.000	0.000
340	B	481	THR	0	0.025	0.015	24.756	0.018	0.018	0.000	0.000	0.000	0.000
341	B	482	LEU	0	0.043	0.001	23.813	0.002	0.002	0.000	0.000	0.000	0.000
342	B	483	ALA	0	0.004	-0.011	28.045	-0.003	-0.003	0.000	0.000	0.000	0.000
343	B	484	GLY	0	0.030	0.032	31.250	-0.016	-0.016	0.000	0.000	0.000	0.000
344	B	485	ARG	1	0.895	0.964	34.197	-0.117	-0.117	0.000	0.000	0.000	0.000
345	B	486	THR	0	0.031	-0.003	32.407	-0.008	-0.008	0.000	0.000	0.000	0.000
346	B	487	SER	0	-0.080	-0.001	30.472	0.019	0.019	0.000	0.000	0.000	0.000
347	B	488	PHE	0	0.141	0.033	27.178	-0.008	-0.008	0.000	0.000	0.000	0.000
348	B	489	LEU	0	0.026	0.022	29.300	-0.006	-0.006	0.000	0.000	0.000	0.000
349	B	490	ARG	1	0.884	0.948	31.569	-0.180	-0.180	0.000	0.000	0.000	0.000
350	B	491	ALA	0	-0.014	-0.011	31.326	-0.014	-0.014	0.000	0.000	0.000	0.000
351	B	492	LEU	0	-0.031	0.006	29.044	0.004	0.004	0.000	0.000	0.000	0.000
352	B	493	PRO	0	0.022	-0.002	33.290	-0.019	-0.019	0.000	0.000	0.000	0.000
353	B	494	ASP	-1	-0.831	-0.939	35.902	0.202	0.202	0.000	0.000	0.000	0.000
354	B	495	GLU	-1	-0.839	-0.915	36.877	0.213	0.213	0.000	0.000	0.000	0.000
355	B	496	VAL	0	0.014	0.022	31.792	0.006	0.006	0.000	0.000	0.000	0.000
356	B	497	LEU	0	-0.003	-0.004	32.051	0.016	0.016	0.000	0.000	0.000	0.000
357	B	498	ALA	0	-0.022	-0.010	33.489	0.008	0.008	0.000	0.000	0.000	0.000
358	B	499	ASN	0	-0.061	-0.053	34.345	0.006	0.006	0.000	0.000	0.000	0.000
359	B	500	ALA	0	-0.010	0.021	29.479	0.010	0.010	0.000	0.000	0.000	0.000
360	B	501	TYR	0	-0.024	-0.013	27.879	0.024	0.024	0.000	0.000	0.000	0.000
361	B	502	GLN	0	-0.050	-0.009	32.120	-0.009	-0.009	0.000	0.000	0.000	0.000
362	B	503	ILE	0	-0.006	0.013	34.841	-0.012	-0.012	0.000	0.000	0.000	0.000
363	B	504	SER	0	-0.041	-0.031	37.578	-0.005	-0.005	0.000	0.000	0.000	0.000
364	B	505	ARG	1	0.916	0.935	39.946	-0.180	-0.180	0.000	0.000	0.000	0.000
365	B	506	GLU	-1	-0.956	-0.992	41.625	0.141	0.141	0.000	0.000	0.000	0.000
366	B	507	GLN	0	0.111	0.046	38.290	0.004	0.004	0.000	0.000	0.000	0.000
367	B	508	ALA	0	0.055	0.037	36.841	0.003	0.003	0.000	0.000	0.000	0.000
368	B	509	ARG	1	0.973	0.989	37.626	-0.145	-0.145	0.000	0.000	0.000	0.000
369	B	510	GLN	0	-0.003	-0.003	39.431	-0.007	-0.007	0.000	0.000	0.000	0.000
370	B	511	LEU	0	-0.016	-0.011	33.074	-0.004	-0.004	0.000	0.000	0.000	0.000
371	B	512	LYS	1	0.806	0.923	35.447	-0.214	-0.214	0.000	0.000	0.000	0.000
372	B	513	TYR	0	-0.074	-0.050	36.933	0.000	0.000	0.000	0.000	0.000	0.000
373	B	514	ASN	0	0.032	0.039	38.802	-0.013	-0.013	0.000	0.000	0.000	0.000
374	B	515	ARG	1	0.860	0.922	35.877	-0.136	-0.136	0.000	0.000	0.000	0.000
375	B	516	GLN	0	0.029	0.028	38.378	-0.005	-0.005	0.000	0.000	0.000	0.000
376	B	517	GLU	-1	-0.828	-0.958	35.536	0.151	0.151	0.000	0.000	0.000	0.000
377	B	518	THR	0	-0.066	0.002	31.468	0.004	0.004	0.000	0.000	0.000	0.000
378	B	519	ILE	0	0.018	0.018	30.163	-0.007	-0.007	0.000	0.000	0.000	0.000
379	B	520	ALA	0	0.009	0.008	32.200	-0.011	-0.011	0.000	0.000	0.000	0.000
380	B	521	LEU	0	-0.065	-0.035	32.279	-0.002	-0.002	0.000	0.000	0.000	0.000
381	B	522	SER	0	-0.075	-0.051	35.970	-0.007	-0.007	0.000	0.000	0.000	0.000
382	B	523	SER	0	0.044	0.031	38.231	0.008	0.008	0.000	0.000	0.000	0.000

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