FMO DATABASE

FMODB ID: 6N13Z

Calculation Name: 1XT9-A-Xray372

Preferred Name: NEDD8

Target Type: SINGLE PROTEIN

Ligand Name:

ligand 3-letter code:

PDB ID: 1XT9

Chain ID: A

ChEMBL ID: CHEMBL4295831

UniProt ID: Q15843

Base Structure: X-ray

Registration Date: 2023-09-20

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptH
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	210
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2563104.485633
FMO2-HF: Nuclear repulsion	2479085.003248
FMO2-HF: Total energy	-84019.482385
FMO2-MP2: Total energy	-84264.093343

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:2:ASP)

Summations of interaction energy for fragment #1(A:2:ASP)

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.
-23.671	-48.466	64.212	-20.551	-18.866	0.172

Interaction energy analysis for fragmet #1(A:2:ASP)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.750 / q_NPA : -0.864

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	4	VAL	0	0.012	0.012	3.440	11.116	13.572	0.102	-1.290	-1.269	0.003
4	A	5	VAL	0	-0.039	-0.025	5.118	-2.932	-2.814	-0.001	-0.006	-0.110	0.000
5	A	6	LEU	0	-0.014	-0.017	7.394	-4.377	-4.377	0.000	0.000	0.000	0.000
6	A	7	SER	0	-0.032	-0.001	10.113	1.597	1.597	0.000	0.000	0.000	0.000
7	A	8	TYR	0	-0.020	-0.024	12.541	-1.590	-1.590	0.000	0.000	0.000	0.000
8	A	9	MET	0	-0.041	-0.014	15.308	-0.076	-0.076	0.000	0.000	0.000	0.000
9	A	10	ASP	-1	-0.875	-0.927	16.960	16.886	16.886	0.000	0.000	0.000	0.000
10	A	11	SER	0	-0.105	-0.027	13.192	1.288	1.288	0.000	0.000	0.000	0.000
11	A	12	LEU	0	-0.030	-0.029	7.178	0.140	0.140	0.000	0.000	0.000	0.000
12	A	13	LEU	0	0.008	0.004	7.461	1.568	1.568	0.000	0.000	0.000	0.000
13	A	14	ARG	1	0.909	0.941	2.621	-62.706	-59.057	1.059	-1.957	-2.751	0.013
14	A	15	GLN	0	0.013	0.003	2.324	-12.917	-14.798	8.575	-2.353	-4.341	0.034
15	A	16	SER	0	-0.089	-0.065	1.564	-36.838	-66.584	54.377	-14.835	-9.796	0.112
16	A	17	ASP	-1	-0.707	-0.856	3.475	35.780	36.389	0.100	-0.110	-0.599	0.010
17	A	18	VAL	0	0.004	-0.005	5.589	-7.943	-7.943	0.000	0.000	0.000	0.000
18	A	19	SER	0	-0.030	-0.023	6.057	-6.968	-6.968	0.000	0.000	0.000	0.000
19	A	20	LEU	0	-0.039	0.002	7.947	-4.183	-4.183	0.000	0.000	0.000	0.000
20	A	21	LEU	0	-0.013	-0.011	10.009	-3.352	-3.352	0.000	0.000	0.000	0.000
21	A	22	ASP	-1	-0.876	-0.899	11.355	23.211	23.211	0.000	0.000	0.000	0.000
22	A	23	PRO	0	-0.043	-0.009	13.581	0.348	0.348	0.000	0.000	0.000	0.000
23	A	24	PRO	0	-0.042	-0.032	16.476	-0.014	-0.014	0.000	0.000	0.000	0.000
24	A	25	SER	0	0.007	-0.001	12.214	-0.174	-0.174	0.000	0.000	0.000	0.000
25	A	26	TRP	0	-0.005	0.006	13.924	-0.837	-0.837	0.000	0.000	0.000	0.000
26	A	27	LEU	0	0.005	0.006	12.466	1.878	1.878	0.000	0.000	0.000	0.000
27	A	28	ASN	0	0.033	0.010	7.830	-3.453	-3.453	0.000	0.000	0.000	0.000
28	A	29	ASP	-1	-0.835	-0.934	11.362	25.492	25.492	0.000	0.000	0.000	0.000
29	A	30	HIS	0	-0.014	-0.003	7.073	-4.162	-4.162	0.000	0.000	0.000	0.000
30	A	31	ILE	0	-0.022	-0.001	9.389	-1.544	-1.544	0.000	0.000	0.000	0.000
31	A	32	ILE	0	-0.012	-0.019	12.208	-1.563	-1.563	0.000	0.000	0.000	0.000
32	A	33	GLY	0	0.037	0.012	14.782	-1.267	-1.267	0.000	0.000	0.000	0.000
33	A	34	PHE	0	0.013	0.010	12.688	-1.093	-1.093	0.000	0.000	0.000	0.000
34	A	35	ALA	0	-0.015	-0.008	14.719	-1.307	-1.307	0.000	0.000	0.000	0.000
35	A	36	PHE	0	-0.020	-0.034	17.467	-1.131	-1.131	0.000	0.000	0.000	0.000
36	A	37	GLU	-1	-0.739	-0.868	16.950	15.618	15.618	0.000	0.000	0.000	0.000
37	A	38	TYR	0	-0.043	-0.023	18.055	-0.983	-0.983	0.000	0.000	0.000	0.000
38	A	39	PHE	0	-0.038	-0.031	19.842	-0.765	-0.765	0.000	0.000	0.000	0.000
39	A	40	ALA	0	0.008	0.000	22.560	-0.671	-0.671	0.000	0.000	0.000	0.000
40	A	41	ASN	0	0.001	-0.004	21.035	-1.132	-1.132	0.000	0.000	0.000	0.000
41	A	42	SER	0	-0.052	-0.014	22.187	-0.482	-0.482	0.000	0.000	0.000	0.000
42	A	43	GLN	0	-0.061	-0.036	23.440	0.039	0.039	0.000	0.000	0.000	0.000
43	A	44	PHE	0	-0.048	-0.053	25.315	-0.593	-0.593	0.000	0.000	0.000	0.000
44	A	45	HIS	0	0.032	0.034	26.744	-0.515	-0.515	0.000	0.000	0.000	0.000
45	A	46	ASP	-1	-0.828	-0.898	27.996	9.956	9.956	0.000	0.000	0.000	0.000
46	A	47	CYS	0	-0.115	-0.055	30.545	-0.418	-0.418	0.000	0.000	0.000	0.000
47	A	48	SER	0	0.058	0.019	29.825	0.063	0.063	0.000	0.000	0.000	0.000
48	A	49	ASP	-1	-0.903	-0.944	30.798	9.185	9.185	0.000	0.000	0.000	0.000
49	A	50	HIS	0	-0.082	-0.051	33.702	-0.125	-0.125	0.000	0.000	0.000	0.000
50	A	51	VAL	0	-0.041	-0.029	28.209	-0.041	-0.041	0.000	0.000	0.000	0.000
51	A	52	SER	0	0.007	0.022	27.657	0.258	0.258	0.000	0.000	0.000	0.000
52	A	53	PHE	0	0.030	-0.003	23.146	-0.181	-0.181	0.000	0.000	0.000	0.000
53	A	54	ILE	0	0.001	-0.008	23.248	0.343	0.343	0.000	0.000	0.000	0.000
54	A	55	SER	0	0.074	0.032	17.834	-0.244	-0.244	0.000	0.000	0.000	0.000
55	A	56	PRO	0	0.022	0.023	16.357	-0.848	-0.848	0.000	0.000	0.000	0.000
56	A	57	GLU	-1	-0.828	-0.919	14.585	19.785	19.785	0.000	0.000	0.000	0.000
57	A	58	VAL	0	0.025	0.017	18.179	-0.763	-0.763	0.000	0.000	0.000	0.000
58	A	59	THR	0	-0.036	-0.039	21.454	-1.014	-1.014	0.000	0.000	0.000	0.000
59	A	60	GLN	0	0.003	-0.015	20.066	-0.957	-0.957	0.000	0.000	0.000	0.000
60	A	61	PHE	0	0.000	0.005	22.082	-0.573	-0.573	0.000	0.000	0.000	0.000
61	A	62	ILE	0	0.002	0.003	23.629	-0.599	-0.599	0.000	0.000	0.000	0.000
62	A	63	LYS	1	0.773	0.887	23.813	-13.656	-13.656	0.000	0.000	0.000	0.000
63	A	64	CYS	0	-0.045	-0.025	23.999	-0.295	-0.295	0.000	0.000	0.000	0.000
64	A	65	THR	0	0.039	0.046	26.644	-0.210	-0.210	0.000	0.000	0.000	0.000
65	A	66	SER	0	-0.118	-0.049	28.281	-0.231	-0.231	0.000	0.000	0.000	0.000
66	A	67	ASN	0	-0.076	-0.044	29.064	0.095	0.095	0.000	0.000	0.000	0.000
67	A	68	PRO	0	0.040	0.012	32.357	-0.071	-0.071	0.000	0.000	0.000	0.000
68	A	69	ALA	0	0.001	0.011	33.886	-0.282	-0.282	0.000	0.000	0.000	0.000
69	A	70	GLU	-1	-0.846	-0.925	28.912	10.259	10.259	0.000	0.000	0.000	0.000
70	A	71	ILE	0	0.006	-0.011	29.575	0.226	0.226	0.000	0.000	0.000	0.000
71	A	72	ALA	0	-0.014	-0.038	30.488	0.155	0.155	0.000	0.000	0.000	0.000
72	A	73	MET	0	-0.024	-0.024	30.007	0.089	0.089	0.000	0.000	0.000	0.000
73	A	74	PHE	0	-0.008	-0.001	22.614	0.165	0.165	0.000	0.000	0.000	0.000
74	A	75	LEU	0	0.018	-0.005	27.323	0.282	0.282	0.000	0.000	0.000	0.000
75	A	76	GLU	-1	-0.966	-0.959	29.431	9.121	9.121	0.000	0.000	0.000	0.000
76	A	77	PRO	0	-0.038	-0.032	28.093	-0.173	-0.173	0.000	0.000	0.000	0.000
77	A	78	LEU	0	-0.008	-0.006	25.810	0.054	0.054	0.000	0.000	0.000	0.000
78	A	79	ASP	-1	-0.859	-0.909	29.772	8.966	8.966	0.000	0.000	0.000	0.000
79	A	80	LEU	0	0.002	-0.017	28.939	-0.050	-0.050	0.000	0.000	0.000	0.000
80	A	81	PRO	0	-0.037	-0.010	32.935	-0.125	-0.125	0.000	0.000	0.000	0.000
81	A	82	ASN	0	-0.090	-0.060	36.058	-0.479	-0.479	0.000	0.000	0.000	0.000
82	A	83	LYS	1	0.872	0.982	30.688	-10.286	-10.286	0.000	0.000	0.000	0.000
83	A	84	ARG	1	0.937	0.961	34.702	-8.777	-8.777	0.000	0.000	0.000	0.000
84	A	85	VAL	0	-0.033	-0.030	30.745	-0.142	-0.142	0.000	0.000	0.000	0.000
85	A	86	VAL	0	0.022	0.021	28.485	0.220	0.220	0.000	0.000	0.000	0.000
86	A	87	PHE	0	0.006	0.010	25.586	-0.193	-0.193	0.000	0.000	0.000	0.000
87	A	88	LEU	0	0.024	0.015	24.421	0.297	0.297	0.000	0.000	0.000	0.000
88	A	89	ALA	0	0.026	0.025	20.185	-0.262	-0.262	0.000	0.000	0.000	0.000
89	A	90	ILE	0	-0.028	-0.017	21.579	0.313	0.313	0.000	0.000	0.000	0.000
90	A	91	ASN	0	0.059	0.024	17.799	-0.068	-0.068	0.000	0.000	0.000	0.000
91	A	92	ASP	-1	-0.763	-0.883	21.453	13.973	13.973	0.000	0.000	0.000	0.000
92	A	93	ASN	0	0.019	0.001	18.382	-1.237	-1.237	0.000	0.000	0.000	0.000
93	A	94	SER	0	-0.028	-0.008	21.793	-0.323	-0.323	0.000	0.000	0.000	0.000
94	A	95	ASN	0	-0.040	-0.021	21.429	-0.390	-0.390	0.000	0.000	0.000	0.000
95	A	96	GLN	0	0.015	0.007	20.034	0.472	0.472	0.000	0.000	0.000	0.000
96	A	97	ALA	0	-0.027	-0.003	18.505	0.720	0.720	0.000	0.000	0.000	0.000
97	A	98	ALA	0	0.036	0.017	13.385	-0.061	-0.061	0.000	0.000	0.000	0.000
98	A	99	GLY	0	-0.007	-0.016	15.352	-0.525	-0.525	0.000	0.000	0.000	0.000
99	A	100	GLY	0	-0.021	0.001	16.165	0.487	0.487	0.000	0.000	0.000	0.000
100	A	101	THR	0	-0.116	-0.064	17.974	0.499	0.499	0.000	0.000	0.000	0.000
101	A	102	HIS	0	-0.049	-0.039	20.298	0.497	0.497	0.000	0.000	0.000	0.000
102	A	103	TRP	0	-0.019	-0.020	15.064	-0.486	-0.486	0.000	0.000	0.000	0.000
103	A	104	SER	0	-0.044	-0.095	21.199	-0.588	-0.588	0.000	0.000	0.000	0.000
104	A	105	LEU	0	0.016	0.017	23.762	0.411	0.411	0.000	0.000	0.000	0.000
105	A	106	LEU	0	-0.019	-0.014	25.812	-0.562	-0.562	0.000	0.000	0.000	0.000
106	A	107	VAL	0	-0.011	-0.011	28.178	0.223	0.223	0.000	0.000	0.000	0.000
107	A	108	TYR	0	0.024	0.021	30.695	-0.432	-0.432	0.000	0.000	0.000	0.000
108	A	109	LEU	0	0.006	-0.004	33.280	0.074	0.074	0.000	0.000	0.000	0.000
109	A	110	GLN	0	0.036	0.024	36.198	-0.312	-0.312	0.000	0.000	0.000	0.000
110	A	111	ASP	-1	-1.021	-0.994	38.633	7.717	7.717	0.000	0.000	0.000	0.000
111	A	112	LYS	1	0.945	0.955	39.012	-8.195	-8.195	0.000	0.000	0.000	0.000
112	A	113	ASN	0	-0.006	0.011	40.070	0.026	0.026	0.000	0.000	0.000	0.000
113	A	114	SER	0	-0.002	-0.021	38.180	-0.183	-0.183	0.000	0.000	0.000	0.000
114	A	115	PHE	0	0.019	0.009	31.934	0.215	0.215	0.000	0.000	0.000	0.000
115	A	116	PHE	0	-0.044	-0.024	33.428	-0.294	-0.294	0.000	0.000	0.000	0.000
116	A	117	HIS	0	-0.004	0.048	28.552	0.788	0.788	0.000	0.000	0.000	0.000
117	A	118	TYR	0	0.033	0.000	28.665	-0.317	-0.317	0.000	0.000	0.000	0.000
118	A	119	ASP	-1	-0.725	-0.870	27.394	12.346	12.346	0.000	0.000	0.000	0.000
119	A	120	SER	0	-0.026	-0.024	25.150	-0.182	-0.182	0.000	0.000	0.000	0.000
120	A	121	HIS	0	-0.027	-0.012	26.829	-0.186	-0.186	0.000	0.000	0.000	0.000
121	A	122	SER	0	-0.009	-0.030	28.665	-0.044	-0.044	0.000	0.000	0.000	0.000
122	A	123	ARG	1	0.940	0.977	31.707	-8.910	-8.910	0.000	0.000	0.000	0.000
123	A	124	SER	0	0.015	0.032	27.348	-0.202	-0.202	0.000	0.000	0.000	0.000
124	A	125	ASN	0	0.046	-0.001	23.568	-0.069	-0.069	0.000	0.000	0.000	0.000
125	A	126	SER	0	-0.088	-0.027	28.010	-0.180	-0.180	0.000	0.000	0.000	0.000
126	A	127	VAL	0	0.016	-0.002	30.783	-0.134	-0.134	0.000	0.000	0.000	0.000
127	A	128	HIS	0	0.036	0.032	26.439	-0.096	-0.096	0.000	0.000	0.000	0.000
128	A	129	ALA	0	0.046	0.028	28.582	0.052	0.052	0.000	0.000	0.000	0.000
129	A	130	LYS	1	0.917	0.963	29.527	-9.101	-9.101	0.000	0.000	0.000	0.000
130	A	131	GLN	0	0.021	0.013	29.235	0.090	0.090	0.000	0.000	0.000	0.000
131	A	132	VAL	0	0.001	-0.015	26.649	-0.093	-0.093	0.000	0.000	0.000	0.000
132	A	133	ALA	0	-0.006	0.003	29.868	-0.083	-0.083	0.000	0.000	0.000	0.000
133	A	134	GLU	-1	-0.892	-0.954	32.921	8.804	8.804	0.000	0.000	0.000	0.000
134	A	135	LYS	1	0.807	0.914	30.332	-10.609	-10.609	0.000	0.000	0.000	0.000
135	A	136	LEU	0	0.006	0.003	29.762	0.150	0.150	0.000	0.000	0.000	0.000
136	A	137	GLU	-1	-1.015	-0.996	33.368	8.022	8.022	0.000	0.000	0.000	0.000
137	A	138	ALA	0	-0.023	-0.019	35.917	-0.238	-0.238	0.000	0.000	0.000	0.000
138	A	139	PHE	0	-0.003	0.017	33.493	-0.101	-0.101	0.000	0.000	0.000	0.000
139	A	140	LEU	0	0.005	0.017	32.858	0.004	0.004	0.000	0.000	0.000	0.000
140	A	141	GLY	0	0.034	0.017	36.706	-0.057	-0.057	0.000	0.000	0.000	0.000
141	A	142	ARG	1	0.885	0.950	39.088	-7.286	-7.286	0.000	0.000	0.000	0.000
142	A	143	LYS	1	0.953	0.981	42.684	-7.331	-7.331	0.000	0.000	0.000	0.000
143	A	144	GLY	0	-0.011	-0.002	45.219	-0.132	-0.132	0.000	0.000	0.000	0.000
144	A	145	ASP	-1	-0.864	-0.931	44.860	6.867	6.867	0.000	0.000	0.000	0.000
145	A	146	LYS	1	0.920	0.946	44.076	-7.257	-7.257	0.000	0.000	0.000	0.000
146	A	147	LEU	0	0.043	0.040	37.611	0.033	0.033	0.000	0.000	0.000	0.000
147	A	148	ALA	0	-0.081	-0.025	40.521	0.005	0.005	0.000	0.000	0.000	0.000
148	A	149	PHE	0	0.047	0.026	32.571	0.156	0.156	0.000	0.000	0.000	0.000
149	A	150	VAL	0	-0.038	-0.016	36.719	-0.201	-0.201	0.000	0.000	0.000	0.000
150	A	151	GLU	-1	-0.891	-0.944	33.180	10.209	10.209	0.000	0.000	0.000	0.000
151	A	152	GLU	-1	-0.858	-0.933	33.780	8.464	8.464	0.000	0.000	0.000	0.000
152	A	153	LYS	1	0.895	0.957	34.240	-8.458	-8.458	0.000	0.000	0.000	0.000
153	A	154	ALA	0	0.021	0.006	30.447	-0.005	-0.005	0.000	0.000	0.000	0.000
154	A	155	PRO	0	-0.046	-0.022	28.594	-0.111	-0.111	0.000	0.000	0.000	0.000
155	A	156	ALA	0	0.005	0.010	29.152	0.270	0.270	0.000	0.000	0.000	0.000
156	A	157	GLN	0	-0.010	-0.013	23.404	-0.044	-0.044	0.000	0.000	0.000	0.000
157	A	158	GLN	0	-0.018	-0.023	26.845	-0.148	-0.148	0.000	0.000	0.000	0.000
158	A	159	ASN	0	-0.028	-0.004	22.670	0.158	0.158	0.000	0.000	0.000	0.000
159	A	160	SER	0	0.013	-0.005	22.479	-0.045	-0.045	0.000	0.000	0.000	0.000
160	A	161	TYR	0	0.026	0.017	18.034	0.033	0.033	0.000	0.000	0.000	0.000
161	A	162	ASP	-1	-0.734	-0.853	18.579	16.944	16.944	0.000	0.000	0.000	0.000
162	A	163	CYS	0	-0.051	0.014	20.375	0.198	0.198	0.000	0.000	0.000	0.000
163	A	164	GLY	0	0.084	0.020	17.820	-0.300	-0.300	0.000	0.000	0.000	0.000
164	A	165	MET	0	0.038	0.023	17.596	0.412	0.412	0.000	0.000	0.000	0.000
165	A	166	TYR	0	0.009	0.007	19.714	-0.594	-0.594	0.000	0.000	0.000	0.000
166	A	167	VAL	0	-0.014	0.020	20.895	-0.620	-0.620	0.000	0.000	0.000	0.000
167	A	168	ILE	0	0.010	0.037	17.741	-0.483	-0.483	0.000	0.000	0.000	0.000
168	A	169	CYS	0	-0.037	-0.024	21.198	-0.512	-0.512	0.000	0.000	0.000	0.000
169	A	170	ASN	0	0.019	-0.003	23.908	-0.959	-0.959	0.000	0.000	0.000	0.000
170	A	171	THR	0	-0.006	-0.014	23.808	-0.520	-0.520	0.000	0.000	0.000	0.000
171	A	172	GLU	-1	-0.816	-0.891	24.001	12.720	12.720	0.000	0.000	0.000	0.000
172	A	173	ALA	0	-0.016	-0.020	25.871	-0.492	-0.492	0.000	0.000	0.000	0.000
173	A	174	LEU	0	-0.019	-0.015	28.989	-0.447	-0.447	0.000	0.000	0.000	0.000
174	A	175	CYS	0	-0.026	0.006	27.748	-0.376	-0.376	0.000	0.000	0.000	0.000
175	A	176	GLN	0	0.012	0.011	28.353	-0.461	-0.461	0.000	0.000	0.000	0.000
176	A	177	ASN	0	-0.024	-0.031	31.593	-0.281	-0.281	0.000	0.000	0.000	0.000
177	A	178	PHE	0	-0.085	-0.037	32.403	-0.310	-0.310	0.000	0.000	0.000	0.000
178	A	179	PHE	0	0.006	-0.014	30.385	-0.313	-0.313	0.000	0.000	0.000	0.000
179	A	180	ARG	1	0.771	0.890	29.986	-10.282	-10.282	0.000	0.000	0.000	0.000
180	A	181	GLN	0	-0.026	-0.008	34.798	-0.127	-0.127	0.000	0.000	0.000	0.000
181	A	182	GLN	0	-0.025	0.008	33.700	-0.201	-0.201	0.000	0.000	0.000	0.000
182	A	183	THR	0	-0.016	-0.023	36.621	-0.104	-0.104	0.000	0.000	0.000	0.000
183	A	184	GLU	-1	-0.891	-0.936	33.431	9.057	9.057	0.000	0.000	0.000	0.000
184	A	185	SER	0	-0.011	0.015	35.807	0.083	0.083	0.000	0.000	0.000	0.000
185	A	186	LEU	0	0.060	0.019	30.334	0.086	0.086	0.000	0.000	0.000	0.000
186	A	187	LEU	0	-0.031	-0.019	31.949	0.202	0.202	0.000	0.000	0.000	0.000
187	A	188	GLN	0	-0.044	-0.013	34.024	-0.109	-0.109	0.000	0.000	0.000	0.000
188	A	189	LEU	0	-0.013	-0.003	29.921	0.059	0.059	0.000	0.000	0.000	0.000
189	A	190	LEU	0	-0.023	-0.016	26.621	0.299	0.299	0.000	0.000	0.000	0.000
190	A	191	THR	0	0.015	0.015	29.222	0.104	0.104	0.000	0.000	0.000	0.000
191	A	192	PRO	0	0.044	0.000	26.394	0.360	0.360	0.000	0.000	0.000	0.000
192	A	193	ALA	0	0.009	0.002	25.146	0.531	0.531	0.000	0.000	0.000	0.000
193	A	194	TYR	0	0.006	0.001	25.278	0.510	0.510	0.000	0.000	0.000	0.000
194	A	195	ILE	0	0.055	0.020	21.574	0.361	0.361	0.000	0.000	0.000	0.000
195	A	196	THR	0	-0.040	-0.019	20.601	0.755	0.755	0.000	0.000	0.000	0.000
196	A	197	LYS	1	0.930	0.969	20.473	-11.804	-11.804	0.000	0.000	0.000	0.000
197	A	198	LYS	1	0.867	0.934	20.880	-12.785	-12.785	0.000	0.000	0.000	0.000
198	A	199	ARG	1	0.772	0.860	14.466	-19.237	-19.237	0.000	0.000	0.000	0.000
199	A	200	GLY	0	0.001	0.008	16.064	1.235	1.235	0.000	0.000	0.000	0.000
200	A	201	GLU	-1	-0.829	-0.920	17.451	13.748	13.748	0.000	0.000	0.000	0.000
201	A	202	TRP	0	0.015	0.000	15.460	0.557	0.557	0.000	0.000	0.000	0.000
202	A	203	LYS	1	0.863	0.929	11.132	-23.738	-23.738	0.000	0.000	0.000	0.000
203	A	204	ASP	-1	-0.853	-0.945	13.747	18.266	18.266	0.000	0.000	0.000	0.000
204	A	205	LEU	0	-0.034	0.024	16.396	0.092	0.092	0.000	0.000	0.000	0.000
205	A	206	ILE	0	0.018	0.010	10.062	0.149	0.149	0.000	0.000	0.000	0.000
206	A	207	THR	0	-0.045	-0.034	11.919	0.060	0.060	0.000	0.000	0.000	0.000
207	A	208	THR	0	-0.018	-0.020	13.447	-0.611	-0.611	0.000	0.000	0.000	0.000
208	A	209	LEU	0	-0.053	-0.030	15.101	-0.556	-0.556	0.000	0.000	0.000	0.000
209	A	210	ALA	0	-0.020	0.002	11.637	-0.170	-0.170	0.000	0.000	0.000	0.000
210	A	211	LYS	1	0.813	0.922	13.533	-18.786	-18.786	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:2:ASP)