FMO DATABASE

FMODB ID: Z642N

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	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	210
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2562584.51949
FMO2-HF: Nuclear repulsion	2478563.860954
FMO2-HF: Total energy	-84020.658536
FMO2-MP2: Total energy	-84265.143985

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.
-44.064	-60.523	53.318	-18.874	-17.984	0.156

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 : -0.822 / q_NPA : -0.876

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	0.014	3.183	12.671	15.158	0.336	-1.243	-1.580	0.002
4	A	5	VAL	0	-0.048	-0.028	4.893	-3.656	-3.521	-0.001	-0.007	-0.127	0.000
5	A	6	LEU	0	-0.019	-0.015	7.257	-4.684	-4.684	0.000	0.000	0.000	0.000
6	A	7	SER	0	0.014	0.010	10.047	2.094	2.094	0.000	0.000	0.000	0.000
7	A	8	TYR	0	-0.057	-0.038	12.435	-1.692	-1.692	0.000	0.000	0.000	0.000
8	A	9	MET	0	-0.031	-0.004	15.262	-0.012	-0.012	0.000	0.000	0.000	0.000
9	A	10	ASP	-1	-0.859	-0.919	16.902	17.307	17.307	0.000	0.000	0.000	0.000
10	A	11	SER	0	-0.100	-0.027	13.288	1.248	1.248	0.000	0.000	0.000	0.000
11	A	12	LEU	0	-0.034	-0.031	7.629	0.390	0.390	0.000	0.000	0.000	0.000
12	A	13	LEU	0	0.013	0.006	7.547	1.495	1.495	0.000	0.000	0.000	0.000
13	A	14	ARG	1	0.899	0.940	2.425	-77.608	-73.295	2.054	-2.525	-3.842	0.023
14	A	15	GLN	0	0.030	0.009	2.243	-13.462	-14.867	7.542	-2.166	-3.970	0.030
15	A	16	SER	0	-0.074	-0.067	1.557	-43.095	-65.624	43.341	-12.670	-8.142	0.097
16	A	17	ASP	-1	-0.710	-0.835	3.805	37.065	37.605	0.046	-0.263	-0.323	0.004
17	A	18	VAL	0	0.013	-0.002	5.790	-7.849	-7.849	0.000	0.000	0.000	0.000
18	A	19	SER	0	-0.048	-0.040	5.851	-6.457	-6.457	0.000	0.000	0.000	0.000
19	A	20	LEU	0	-0.038	-0.001	8.148	-4.071	-4.071	0.000	0.000	0.000	0.000
20	A	21	LEU	0	-0.001	-0.008	10.319	-3.244	-3.244	0.000	0.000	0.000	0.000
21	A	22	ASP	-1	-0.841	-0.876	11.482	22.770	22.770	0.000	0.000	0.000	0.000
22	A	23	PRO	0	-0.023	0.009	13.848	0.376	0.376	0.000	0.000	0.000	0.000
23	A	24	PRO	0	-0.051	-0.034	16.760	0.005	0.005	0.000	0.000	0.000	0.000
24	A	25	SER	0	-0.004	-0.010	12.359	-0.127	-0.127	0.000	0.000	0.000	0.000
25	A	26	TRP	0	-0.009	0.005	14.034	-0.738	-0.738	0.000	0.000	0.000	0.000
26	A	27	LEU	0	0.006	0.006	12.506	1.841	1.841	0.000	0.000	0.000	0.000
27	A	28	ASN	0	0.035	0.004	7.881	-3.144	-3.144	0.000	0.000	0.000	0.000
28	A	29	ASP	-1	-0.844	-0.943	11.354	25.266	25.266	0.000	0.000	0.000	0.000
29	A	30	HIS	0	-0.037	-0.023	6.782	-4.575	-4.575	0.000	0.000	0.000	0.000
30	A	31	ILE	0	-0.014	-0.001	9.491	-1.593	-1.593	0.000	0.000	0.000	0.000
31	A	32	ILE	0	-0.036	-0.017	12.397	-1.572	-1.572	0.000	0.000	0.000	0.000
32	A	33	GLY	0	0.056	0.020	14.623	-1.272	-1.272	0.000	0.000	0.000	0.000
33	A	34	PHE	0	0.011	0.007	12.802	-1.066	-1.066	0.000	0.000	0.000	0.000
34	A	35	ALA	0	-0.015	-0.008	14.836	-1.311	-1.311	0.000	0.000	0.000	0.000
35	A	36	PHE	0	-0.015	-0.034	17.618	-1.128	-1.128	0.000	0.000	0.000	0.000
36	A	37	GLU	-1	-0.751	-0.875	17.191	15.755	15.755	0.000	0.000	0.000	0.000
37	A	38	TYR	0	-0.024	-0.014	18.093	-1.073	-1.073	0.000	0.000	0.000	0.000
38	A	39	PHE	0	-0.045	-0.033	19.917	-0.770	-0.770	0.000	0.000	0.000	0.000
39	A	40	ALA	0	0.007	0.004	22.647	-0.695	-0.695	0.000	0.000	0.000	0.000
40	A	41	ASN	0	-0.007	-0.008	21.112	-1.034	-1.034	0.000	0.000	0.000	0.000
41	A	42	SER	0	-0.052	-0.017	22.178	-0.489	-0.489	0.000	0.000	0.000	0.000
42	A	43	GLN	0	-0.049	-0.020	23.502	-0.150	-0.150	0.000	0.000	0.000	0.000
43	A	44	PHE	0	-0.025	-0.039	25.393	-0.616	-0.616	0.000	0.000	0.000	0.000
44	A	45	HIS	0	0.017	0.023	26.646	-0.547	-0.547	0.000	0.000	0.000	0.000
45	A	46	ASP	-1	-0.780	-0.848	28.041	10.068	10.068	0.000	0.000	0.000	0.000
46	A	47	CYS	0	-0.127	-0.065	30.613	-0.442	-0.442	0.000	0.000	0.000	0.000
47	A	48	SER	0	0.063	0.020	29.897	0.067	0.067	0.000	0.000	0.000	0.000
48	A	49	ASP	-1	-0.929	-0.949	30.861	9.327	9.327	0.000	0.000	0.000	0.000
49	A	50	HIS	0	-0.036	-0.024	33.768	-0.225	-0.225	0.000	0.000	0.000	0.000
50	A	51	VAL	0	-0.051	-0.037	28.449	-0.046	-0.046	0.000	0.000	0.000	0.000
51	A	52	SER	0	0.059	0.048	27.244	0.186	0.186	0.000	0.000	0.000	0.000
52	A	53	PHE	0	0.000	-0.013	23.130	-0.170	-0.170	0.000	0.000	0.000	0.000
53	A	54	ILE	0	-0.005	-0.013	22.992	0.369	0.369	0.000	0.000	0.000	0.000
54	A	55	SER	0	0.023	-0.021	17.703	-0.293	-0.293	0.000	0.000	0.000	0.000
55	A	56	PRO	0	0.031	0.017	16.058	-0.840	-0.840	0.000	0.000	0.000	0.000
56	A	57	GLU	-1	-0.806	-0.879	14.716	19.647	19.647	0.000	0.000	0.000	0.000
57	A	58	VAL	0	0.024	0.019	18.052	-0.810	-0.810	0.000	0.000	0.000	0.000
58	A	59	THR	0	-0.030	-0.023	21.316	-1.052	-1.052	0.000	0.000	0.000	0.000
59	A	60	GLN	0	0.008	-0.011	19.787	-0.978	-0.978	0.000	0.000	0.000	0.000
60	A	61	PHE	0	0.009	0.006	21.979	-0.584	-0.584	0.000	0.000	0.000	0.000
61	A	62	ILE	0	0.016	0.009	23.523	-0.622	-0.622	0.000	0.000	0.000	0.000
62	A	63	LYS	1	0.781	0.897	23.932	-13.658	-13.658	0.000	0.000	0.000	0.000
63	A	64	CYS	0	-0.052	-0.035	23.932	-0.323	-0.323	0.000	0.000	0.000	0.000
64	A	65	THR	0	0.030	0.028	26.584	-0.237	-0.237	0.000	0.000	0.000	0.000
65	A	66	SER	0	-0.082	-0.026	28.198	-0.216	-0.216	0.000	0.000	0.000	0.000
66	A	67	ASN	0	-0.054	-0.029	29.266	0.010	0.010	0.000	0.000	0.000	0.000
67	A	68	PRO	0	0.022	0.008	32.268	-0.073	-0.073	0.000	0.000	0.000	0.000
68	A	69	ALA	0	0.016	0.014	33.945	-0.275	-0.275	0.000	0.000	0.000	0.000
69	A	70	GLU	-1	-0.863	-0.922	28.975	10.406	10.406	0.000	0.000	0.000	0.000
70	A	71	ILE	0	-0.005	-0.030	29.423	0.208	0.208	0.000	0.000	0.000	0.000
71	A	72	ALA	0	-0.003	-0.004	30.334	0.169	0.169	0.000	0.000	0.000	0.000
72	A	73	MET	0	-0.021	-0.020	30.326	0.112	0.112	0.000	0.000	0.000	0.000
73	A	74	PHE	0	0.001	0.006	22.197	0.165	0.165	0.000	0.000	0.000	0.000
74	A	75	LEU	0	0.023	-0.002	27.197	0.303	0.303	0.000	0.000	0.000	0.000
75	A	76	GLU	-1	-0.958	-0.958	29.243	9.214	9.214	0.000	0.000	0.000	0.000
76	A	77	PRO	0	-0.045	-0.033	28.016	-0.189	-0.189	0.000	0.000	0.000	0.000
77	A	78	LEU	0	-0.004	-0.005	25.500	0.051	0.051	0.000	0.000	0.000	0.000
78	A	79	ASP	-1	-0.805	-0.882	29.556	9.121	9.121	0.000	0.000	0.000	0.000
79	A	80	LEU	0	0.034	0.013	28.644	-0.113	-0.113	0.000	0.000	0.000	0.000
80	A	81	PRO	0	-0.027	-0.004	32.739	-0.132	-0.132	0.000	0.000	0.000	0.000
81	A	82	ASN	0	-0.112	-0.070	35.850	-0.467	-0.467	0.000	0.000	0.000	0.000
82	A	83	LYS	1	0.815	0.934	31.305	-9.973	-9.973	0.000	0.000	0.000	0.000
83	A	84	ARG	1	0.878	0.922	34.530	-8.871	-8.871	0.000	0.000	0.000	0.000
84	A	85	VAL	0	-0.029	-0.025	30.909	-0.147	-0.147	0.000	0.000	0.000	0.000
85	A	86	VAL	0	0.013	0.015	28.256	0.242	0.242	0.000	0.000	0.000	0.000
86	A	87	PHE	0	0.018	0.013	25.567	-0.205	-0.205	0.000	0.000	0.000	0.000
87	A	88	LEU	0	0.029	0.018	24.276	0.324	0.324	0.000	0.000	0.000	0.000
88	A	89	ALA	0	0.021	0.024	20.075	-0.267	-0.267	0.000	0.000	0.000	0.000
89	A	90	ILE	0	-0.030	-0.020	21.483	0.330	0.330	0.000	0.000	0.000	0.000
90	A	91	ASN	0	0.060	0.026	17.768	-0.102	-0.102	0.000	0.000	0.000	0.000
91	A	92	ASP	-1	-0.752	-0.877	21.419	13.881	13.881	0.000	0.000	0.000	0.000
92	A	93	ASN	0	0.026	0.008	18.415	-1.231	-1.231	0.000	0.000	0.000	0.000
93	A	94	SER	0	-0.033	-0.006	21.810	-0.308	-0.308	0.000	0.000	0.000	0.000
94	A	95	ASN	0	-0.042	-0.017	21.514	-0.360	-0.360	0.000	0.000	0.000	0.000
95	A	96	GLN	0	0.018	0.007	19.430	0.334	0.334	0.000	0.000	0.000	0.000
96	A	97	ALA	0	-0.026	-0.005	18.551	0.745	0.745	0.000	0.000	0.000	0.000
97	A	98	ALA	0	0.032	0.016	13.402	-0.037	-0.037	0.000	0.000	0.000	0.000
98	A	99	GLY	0	-0.002	-0.014	15.388	-0.562	-0.562	0.000	0.000	0.000	0.000
99	A	100	GLY	0	-0.015	0.005	16.194	0.520	0.520	0.000	0.000	0.000	0.000
100	A	101	THR	0	-0.136	-0.078	18.042	0.372	0.372	0.000	0.000	0.000	0.000
101	A	102	HIS	0	-0.034	-0.039	20.359	0.550	0.550	0.000	0.000	0.000	0.000
102	A	103	TRP	0	-0.013	-0.011	14.940	-0.401	-0.401	0.000	0.000	0.000	0.000
103	A	104	SER	0	-0.034	-0.054	21.173	-0.522	-0.522	0.000	0.000	0.000	0.000
104	A	105	LEU	0	0.008	0.021	23.685	0.428	0.428	0.000	0.000	0.000	0.000
105	A	106	LEU	0	-0.025	-0.013	25.722	-0.568	-0.568	0.000	0.000	0.000	0.000
106	A	107	VAL	0	-0.019	-0.018	28.054	0.233	0.233	0.000	0.000	0.000	0.000
107	A	108	TYR	0	0.022	0.015	30.568	-0.417	-0.417	0.000	0.000	0.000	0.000
108	A	109	LEU	0	0.014	0.004	33.138	0.084	0.084	0.000	0.000	0.000	0.000
109	A	110	GLN	0	0.028	0.021	36.046	-0.355	-0.355	0.000	0.000	0.000	0.000
110	A	111	ASP	-1	-0.935	-0.948	38.468	7.781	7.781	0.000	0.000	0.000	0.000
111	A	112	LYS	1	0.868	0.913	39.411	-8.259	-8.259	0.000	0.000	0.000	0.000
112	A	113	ASN	0	-0.004	0.008	39.830	0.045	0.045	0.000	0.000	0.000	0.000
113	A	114	SER	0	0.003	-0.008	38.191	-0.213	-0.213	0.000	0.000	0.000	0.000
114	A	115	PHE	0	0.017	0.001	32.275	0.215	0.215	0.000	0.000	0.000	0.000
115	A	116	PHE	0	-0.026	-0.019	33.314	-0.304	-0.304	0.000	0.000	0.000	0.000
116	A	117	HIS	0	-0.013	0.004	28.749	0.760	0.760	0.000	0.000	0.000	0.000
117	A	118	TYR	0	0.032	-0.001	28.614	-0.274	-0.274	0.000	0.000	0.000	0.000
118	A	119	ASP	-1	-0.730	-0.859	27.375	12.156	12.156	0.000	0.000	0.000	0.000
119	A	120	SER	0	-0.023	-0.028	25.089	-0.183	-0.183	0.000	0.000	0.000	0.000
120	A	121	HIS	0	-0.036	-0.022	26.835	-0.269	-0.269	0.000	0.000	0.000	0.000
121	A	122	SER	0	-0.005	-0.010	28.681	-0.037	-0.037	0.000	0.000	0.000	0.000
122	A	123	ARG	1	0.929	0.968	31.680	-8.908	-8.908	0.000	0.000	0.000	0.000
123	A	124	SER	0	0.027	0.033	27.362	-0.180	-0.180	0.000	0.000	0.000	0.000
124	A	125	ASN	0	0.034	-0.007	23.492	-0.141	-0.141	0.000	0.000	0.000	0.000
125	A	126	SER	0	-0.082	-0.058	28.001	-0.161	-0.161	0.000	0.000	0.000	0.000
126	A	127	VAL	0	0.011	-0.002	30.876	-0.122	-0.122	0.000	0.000	0.000	0.000
127	A	128	HIS	0	0.060	0.045	26.400	-0.059	-0.059	0.000	0.000	0.000	0.000
128	A	129	ALA	0	0.031	0.016	28.549	0.067	0.067	0.000	0.000	0.000	0.000
129	A	130	LYS	1	0.864	0.945	29.467	-9.241	-9.241	0.000	0.000	0.000	0.000
130	A	131	GLN	0	0.022	0.014	29.055	0.168	0.168	0.000	0.000	0.000	0.000
131	A	132	VAL	0	-0.009	-0.019	26.456	-0.084	-0.084	0.000	0.000	0.000	0.000
132	A	133	ALA	0	-0.006	-0.001	29.780	-0.077	-0.077	0.000	0.000	0.000	0.000
133	A	134	GLU	-1	-0.867	-0.944	32.821	8.899	8.899	0.000	0.000	0.000	0.000
134	A	135	LYS	1	0.739	0.866	29.920	-10.799	-10.799	0.000	0.000	0.000	0.000
135	A	136	LEU	0	-0.013	-0.006	29.726	0.169	0.169	0.000	0.000	0.000	0.000
136	A	137	GLU	-1	-1.012	-0.991	33.240	8.113	8.113	0.000	0.000	0.000	0.000
137	A	138	ALA	0	-0.030	-0.024	35.782	-0.242	-0.242	0.000	0.000	0.000	0.000
138	A	139	PHE	0	-0.010	-0.013	33.366	-0.116	-0.116	0.000	0.000	0.000	0.000
139	A	140	LEU	0	-0.019	0.003	32.449	0.019	0.019	0.000	0.000	0.000	0.000
140	A	141	GLY	0	0.054	0.028	36.543	-0.061	-0.061	0.000	0.000	0.000	0.000
141	A	142	ARG	1	0.825	0.896	38.936	-7.350	-7.350	0.000	0.000	0.000	0.000
142	A	143	LYS	1	0.967	0.987	42.526	-7.468	-7.468	0.000	0.000	0.000	0.000
143	A	144	GLY	0	-0.007	0.000	45.061	-0.132	-0.132	0.000	0.000	0.000	0.000
144	A	145	ASP	-1	-0.850	-0.911	44.908	6.879	6.879	0.000	0.000	0.000	0.000
145	A	146	LYS	1	0.937	0.959	44.070	-7.303	-7.303	0.000	0.000	0.000	0.000
146	A	147	LEU	0	0.032	0.042	37.304	0.020	0.020	0.000	0.000	0.000	0.000
147	A	148	ALA	0	-0.072	-0.018	40.418	0.004	0.004	0.000	0.000	0.000	0.000
148	A	149	PHE	0	0.057	0.028	32.282	0.167	0.167	0.000	0.000	0.000	0.000
149	A	150	VAL	0	-0.014	-0.011	36.604	-0.203	-0.203	0.000	0.000	0.000	0.000
150	A	151	GLU	-1	-0.848	-0.892	33.333	10.027	10.027	0.000	0.000	0.000	0.000
151	A	152	GLU	-1	-0.876	-0.935	33.783	8.467	8.467	0.000	0.000	0.000	0.000
152	A	153	LYS	1	0.899	0.961	34.190	-8.497	-8.497	0.000	0.000	0.000	0.000
153	A	154	ALA	0	0.024	0.006	30.485	-0.004	-0.004	0.000	0.000	0.000	0.000
154	A	155	PRO	0	-0.050	-0.022	28.893	-0.104	-0.104	0.000	0.000	0.000	0.000
155	A	156	ALA	0	0.002	0.011	29.276	0.267	0.267	0.000	0.000	0.000	0.000
156	A	157	GLN	0	0.000	0.004	23.320	-0.016	-0.016	0.000	0.000	0.000	0.000
157	A	158	GLN	0	-0.026	-0.026	27.149	-0.246	-0.246	0.000	0.000	0.000	0.000
158	A	159	ASN	0	-0.045	-0.022	22.782	0.182	0.182	0.000	0.000	0.000	0.000
159	A	160	SER	0	0.024	-0.008	22.889	-0.055	-0.055	0.000	0.000	0.000	0.000
160	A	161	TYR	0	0.006	0.001	18.149	0.073	0.073	0.000	0.000	0.000	0.000
161	A	162	ASP	-1	-0.715	-0.838	18.636	16.808	16.808	0.000	0.000	0.000	0.000
162	A	163	CYS	0	-0.052	0.009	20.340	0.206	0.206	0.000	0.000	0.000	0.000
163	A	164	GLY	0	0.083	0.021	17.797	-0.275	-0.275	0.000	0.000	0.000	0.000
164	A	165	MET	0	0.031	0.025	17.841	0.457	0.457	0.000	0.000	0.000	0.000
165	A	166	TYR	0	0.007	0.014	19.987	-0.547	-0.547	0.000	0.000	0.000	0.000
166	A	167	VAL	0	-0.003	0.029	20.911	-0.604	-0.604	0.000	0.000	0.000	0.000
167	A	168	ILE	0	0.027	0.032	17.985	-0.491	-0.491	0.000	0.000	0.000	0.000
168	A	169	CYS	0	-0.035	-0.028	21.428	-0.490	-0.490	0.000	0.000	0.000	0.000
169	A	170	ASN	0	-0.016	-0.033	24.140	-0.959	-0.959	0.000	0.000	0.000	0.000
170	A	171	THR	0	0.011	0.003	23.981	-0.531	-0.531	0.000	0.000	0.000	0.000
171	A	172	GLU	-1	-0.806	-0.875	24.087	12.879	12.879	0.000	0.000	0.000	0.000
172	A	173	ALA	0	-0.019	-0.021	26.055	-0.482	-0.482	0.000	0.000	0.000	0.000
173	A	174	LEU	0	-0.014	-0.009	29.190	-0.437	-0.437	0.000	0.000	0.000	0.000
174	A	175	CYS	0	-0.024	0.003	27.924	-0.370	-0.370	0.000	0.000	0.000	0.000
175	A	176	GLN	0	0.003	0.002	29.292	-0.331	-0.331	0.000	0.000	0.000	0.000
176	A	177	ASN	0	-0.035	-0.035	31.755	-0.284	-0.284	0.000	0.000	0.000	0.000
177	A	178	PHE	0	-0.079	-0.034	32.281	-0.309	-0.309	0.000	0.000	0.000	0.000
178	A	179	PHE	0	0.002	-0.016	30.623	-0.299	-0.299	0.000	0.000	0.000	0.000
179	A	180	ARG	1	0.733	0.844	29.710	-10.492	-10.492	0.000	0.000	0.000	0.000
180	A	181	GLN	0	-0.031	-0.013	34.929	-0.113	-0.113	0.000	0.000	0.000	0.000
181	A	182	GLN	0	-0.029	0.005	33.858	-0.184	-0.184	0.000	0.000	0.000	0.000
182	A	183	THR	0	0.007	-0.014	36.790	-0.093	-0.093	0.000	0.000	0.000	0.000
183	A	184	GLU	-1	-0.913	-0.941	33.554	8.969	8.969	0.000	0.000	0.000	0.000
184	A	185	SER	0	0.001	0.016	36.027	0.091	0.091	0.000	0.000	0.000	0.000
185	A	186	LEU	0	0.065	0.022	30.591	0.091	0.091	0.000	0.000	0.000	0.000
186	A	187	LEU	0	-0.047	-0.027	32.204	0.204	0.204	0.000	0.000	0.000	0.000
187	A	188	GLN	0	-0.037	-0.008	34.294	-0.121	-0.121	0.000	0.000	0.000	0.000
188	A	189	LEU	0	-0.014	-0.004	29.904	0.056	0.056	0.000	0.000	0.000	0.000
189	A	190	LEU	0	-0.026	-0.016	26.982	0.290	0.290	0.000	0.000	0.000	0.000
190	A	191	THR	0	0.018	0.012	29.479	0.089	0.089	0.000	0.000	0.000	0.000
191	A	192	PRO	0	0.049	0.003	26.677	0.362	0.362	0.000	0.000	0.000	0.000
192	A	193	ALA	0	0.000	0.001	25.419	0.504	0.504	0.000	0.000	0.000	0.000
193	A	194	TYR	0	0.025	0.010	25.523	0.334	0.334	0.000	0.000	0.000	0.000
194	A	195	ILE	0	0.038	0.011	21.985	0.404	0.404	0.000	0.000	0.000	0.000
195	A	196	THR	0	-0.007	-0.011	20.857	0.623	0.623	0.000	0.000	0.000	0.000
196	A	197	LYS	1	0.879	0.933	20.709	-11.760	-11.760	0.000	0.000	0.000	0.000
197	A	198	LYS	1	0.872	0.928	21.055	-13.010	-13.010	0.000	0.000	0.000	0.000
198	A	199	ARG	1	0.766	0.853	14.782	-19.046	-19.046	0.000	0.000	0.000	0.000
199	A	200	GLY	0	-0.003	0.006	16.272	1.240	1.240	0.000	0.000	0.000	0.000
200	A	201	GLU	-1	-0.811	-0.894	17.603	13.797	13.797	0.000	0.000	0.000	0.000
201	A	202	TRP	0	0.004	-0.007	15.703	0.575	0.575	0.000	0.000	0.000	0.000
202	A	203	LYS	1	0.824	0.902	11.241	-23.964	-23.964	0.000	0.000	0.000	0.000
203	A	204	ASP	-1	-0.872	-0.949	13.843	18.398	18.398	0.000	0.000	0.000	0.000
204	A	205	LEU	0	-0.043	0.008	16.440	0.058	0.058	0.000	0.000	0.000	0.000
205	A	206	ILE	0	0.015	0.007	10.149	0.223	0.223	0.000	0.000	0.000	0.000
206	A	207	THR	0	-0.004	-0.010	11.548	0.064	0.064	0.000	0.000	0.000	0.000
207	A	208	THR	0	-0.028	-0.023	13.446	-0.586	-0.586	0.000	0.000	0.000	0.000
208	A	209	LEU	0	-0.041	-0.019	15.052	-0.535	-0.535	0.000	0.000	0.000	0.000
209	A	210	ALA	0	-0.011	0.008	11.499	-0.134	-0.134	0.000	0.000	0.000	0.000
210	A	211	LYS	1	0.789	0.904	13.433	-19.657	-19.657	0.000	0.000	0.000	0.000

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