FMO DATABASE

FMODB ID: R9718

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	OptAll
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
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2568282.76755
FMO2-HF: Nuclear repulsion	2484261.399411
FMO2-HF: Total energy	-84021.368139
FMO2-MP2: Total energy	-84265.732554

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.
-67.437	-79.975	52.122	-20.173	-19.411	0.18

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 : -0.828 / q_NPA : -0.874

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	0.017	-0.001	3.716	9.231	10.846	0.022	-0.669	-0.968	0.002
4	A	5	VAL	0	-0.040	-0.009	5.355	-4.223	-4.223	0.000	0.000	0.000	0.000
5	A	6	LEU	0	-0.024	-0.021	7.632	-4.677	-4.677	0.000	0.000	0.000	0.000
6	A	7	SER	0	0.008	0.004	9.892	2.846	2.846	0.000	0.000	0.000	0.000
7	A	8	TYR	0	-0.061	-0.037	12.574	-1.566	-1.566	0.000	0.000	0.000	0.000
8	A	9	MET	0	0.002	0.023	15.699	0.238	0.238	0.000	0.000	0.000	0.000
9	A	10	ASP	-1	-0.880	-0.921	16.781	17.432	17.432	0.000	0.000	0.000	0.000
10	A	11	SER	0	-0.095	-0.049	13.538	1.406	1.406	0.000	0.000	0.000	0.000
11	A	12	LEU	0	-0.031	-0.030	7.283	0.511	0.511	0.000	0.000	0.000	0.000
12	A	13	LEU	0	0.010	0.006	7.700	1.403	1.403	0.000	0.000	0.000	0.000
13	A	14	ARG	1	0.892	0.921	1.959	-105.677	-109.796	20.311	-7.969	-8.223	0.069
14	A	15	GLN	0	0.026	0.006	2.473	-12.838	-11.544	2.911	-1.484	-2.721	0.020
15	A	16	SER	0	-0.042	-0.041	1.735	-40.735	-52.576	28.814	-9.806	-7.167	0.085
16	A	17	ASP	-1	-0.715	-0.837	3.675	38.189	38.702	0.064	-0.245	-0.332	0.004
17	A	18	VAL	0	0.004	-0.012	5.914	-7.526	-7.526	0.000	0.000	0.000	0.000
18	A	19	SER	0	-0.043	-0.031	6.013	-6.119	-6.119	0.000	0.000	0.000	0.000
19	A	20	LEU	0	-0.043	-0.008	8.292	-3.899	-3.899	0.000	0.000	0.000	0.000
20	A	21	LEU	0	0.016	0.009	10.475	-3.045	-3.045	0.000	0.000	0.000	0.000
21	A	22	ASP	-1	-0.817	-0.871	11.401	22.735	22.735	0.000	0.000	0.000	0.000
22	A	23	PRO	0	-0.035	0.001	13.811	0.490	0.490	0.000	0.000	0.000	0.000
23	A	24	PRO	0	-0.042	-0.029	16.619	0.014	0.014	0.000	0.000	0.000	0.000
24	A	25	SER	0	-0.005	-0.008	12.427	-0.151	-0.151	0.000	0.000	0.000	0.000
25	A	26	TRP	0	-0.037	-0.011	14.533	-0.543	-0.543	0.000	0.000	0.000	0.000
26	A	27	LEU	0	0.009	0.009	12.934	1.755	1.755	0.000	0.000	0.000	0.000
27	A	28	ASN	0	0.010	-0.010	8.316	-2.595	-2.595	0.000	0.000	0.000	0.000
28	A	29	ASP	-1	-0.825	-0.926	11.037	26.613	26.613	0.000	0.000	0.000	0.000
29	A	30	HIS	0	-0.040	-0.027	6.918	-4.427	-4.427	0.000	0.000	0.000	0.000
30	A	31	ILE	0	-0.003	0.003	9.338	-1.612	-1.612	0.000	0.000	0.000	0.000
31	A	32	ILE	0	-0.029	-0.008	12.369	-1.794	-1.794	0.000	0.000	0.000	0.000
32	A	33	GLY	0	0.043	0.011	14.786	-1.425	-1.425	0.000	0.000	0.000	0.000
33	A	34	PHE	0	0.013	0.002	13.057	-1.038	-1.038	0.000	0.000	0.000	0.000
34	A	35	ALA	0	-0.009	-0.005	15.074	-1.187	-1.187	0.000	0.000	0.000	0.000
35	A	36	PHE	0	-0.033	-0.033	17.655	-1.161	-1.161	0.000	0.000	0.000	0.000
36	A	37	GLU	-1	-0.769	-0.891	17.405	15.727	15.727	0.000	0.000	0.000	0.000
37	A	38	TYR	0	-0.006	-0.001	18.251	-1.017	-1.017	0.000	0.000	0.000	0.000
38	A	39	PHE	0	-0.049	-0.034	20.139	-0.774	-0.774	0.000	0.000	0.000	0.000
39	A	40	ALA	0	-0.008	-0.006	22.771	-0.659	-0.659	0.000	0.000	0.000	0.000
40	A	41	ASN	0	-0.036	-0.024	21.298	-1.063	-1.063	0.000	0.000	0.000	0.000
41	A	42	SER	0	-0.050	-0.017	22.488	-0.298	-0.298	0.000	0.000	0.000	0.000
42	A	43	GLN	0	-0.043	-0.014	23.803	-0.172	-0.172	0.000	0.000	0.000	0.000
43	A	44	PHE	0	0.011	-0.017	25.693	-0.575	-0.575	0.000	0.000	0.000	0.000
44	A	45	HIS	0	0.010	0.021	26.707	-0.520	-0.520	0.000	0.000	0.000	0.000
45	A	46	ASP	-1	-0.783	-0.861	28.293	10.136	10.136	0.000	0.000	0.000	0.000
46	A	47	CYS	0	-0.079	-0.041	30.740	-0.405	-0.405	0.000	0.000	0.000	0.000
47	A	48	SER	0	0.026	0.014	30.065	0.016	0.016	0.000	0.000	0.000	0.000
48	A	49	ASP	-1	-0.918	-0.947	31.128	9.338	9.338	0.000	0.000	0.000	0.000
49	A	50	HIS	0	-0.037	-0.027	33.891	-0.220	-0.220	0.000	0.000	0.000	0.000
50	A	51	VAL	0	-0.032	-0.017	28.742	-0.088	-0.088	0.000	0.000	0.000	0.000
51	A	52	SER	0	0.022	0.017	27.352	0.272	0.272	0.000	0.000	0.000	0.000
52	A	53	PHE	0	0.046	0.005	23.038	-0.222	-0.222	0.000	0.000	0.000	0.000
53	A	54	ILE	0	0.024	0.016	22.669	0.606	0.606	0.000	0.000	0.000	0.000
54	A	55	SER	0	0.031	-0.021	17.689	-0.363	-0.363	0.000	0.000	0.000	0.000
55	A	56	PRO	0	0.009	0.011	16.115	-0.759	-0.759	0.000	0.000	0.000	0.000
56	A	57	GLU	-1	-0.809	-0.876	14.550	19.999	19.999	0.000	0.000	0.000	0.000
57	A	58	VAL	0	0.011	0.013	17.859	-0.820	-0.820	0.000	0.000	0.000	0.000
58	A	59	THR	0	-0.027	-0.021	21.244	-1.048	-1.048	0.000	0.000	0.000	0.000
59	A	60	GLN	0	0.022	-0.006	19.476	-0.966	-0.966	0.000	0.000	0.000	0.000
60	A	61	PHE	0	-0.004	-0.001	21.647	-0.558	-0.558	0.000	0.000	0.000	0.000
61	A	62	ILE	0	0.024	0.006	23.216	-0.591	-0.591	0.000	0.000	0.000	0.000
62	A	63	LYS	1	0.770	0.885	24.059	-13.734	-13.734	0.000	0.000	0.000	0.000
63	A	64	CYS	0	-0.063	-0.035	23.707	-0.424	-0.424	0.000	0.000	0.000	0.000
64	A	65	THR	0	0.003	0.011	26.261	-0.234	-0.234	0.000	0.000	0.000	0.000
65	A	66	SER	0	-0.043	-0.011	27.822	-0.221	-0.221	0.000	0.000	0.000	0.000
66	A	67	ASN	0	-0.032	-0.013	29.260	-0.084	-0.084	0.000	0.000	0.000	0.000
67	A	68	PRO	0	0.009	-0.002	32.294	-0.055	-0.055	0.000	0.000	0.000	0.000
68	A	69	ALA	0	0.030	0.018	33.617	-0.266	-0.266	0.000	0.000	0.000	0.000
69	A	70	GLU	-1	-0.889	-0.937	28.771	10.566	10.566	0.000	0.000	0.000	0.000
70	A	71	ILE	0	0.009	-0.011	28.925	0.195	0.195	0.000	0.000	0.000	0.000
71	A	72	ALA	0	0.007	-0.004	29.999	0.105	0.105	0.000	0.000	0.000	0.000
72	A	73	MET	0	-0.033	-0.019	29.745	0.057	0.057	0.000	0.000	0.000	0.000
73	A	74	PHE	0	-0.002	-0.001	21.629	0.166	0.166	0.000	0.000	0.000	0.000
74	A	75	LEU	0	0.004	-0.001	27.121	0.317	0.317	0.000	0.000	0.000	0.000
75	A	76	GLU	-1	-0.931	-0.950	29.282	9.216	9.216	0.000	0.000	0.000	0.000
76	A	77	PRO	0	-0.065	-0.044	27.675	-0.176	-0.176	0.000	0.000	0.000	0.000
77	A	78	LEU	0	0.003	0.006	25.313	0.160	0.160	0.000	0.000	0.000	0.000
78	A	79	ASP	-1	-0.818	-0.890	29.382	9.150	9.150	0.000	0.000	0.000	0.000
79	A	80	LEU	0	0.027	0.017	28.599	-0.115	-0.115	0.000	0.000	0.000	0.000
80	A	81	PRO	0	-0.020	-0.008	32.691	-0.129	-0.129	0.000	0.000	0.000	0.000
81	A	82	ASN	0	-0.083	-0.060	36.026	-0.441	-0.441	0.000	0.000	0.000	0.000
82	A	83	LYS	1	0.801	0.926	31.060	-10.003	-10.003	0.000	0.000	0.000	0.000
83	A	84	ARG	1	0.890	0.934	34.288	-8.786	-8.786	0.000	0.000	0.000	0.000
84	A	85	VAL	0	-0.028	-0.021	31.100	-0.164	-0.164	0.000	0.000	0.000	0.000
85	A	86	VAL	0	0.017	0.006	28.444	0.206	0.206	0.000	0.000	0.000	0.000
86	A	87	PHE	0	0.010	0.008	25.800	-0.205	-0.205	0.000	0.000	0.000	0.000
87	A	88	LEU	0	0.003	-0.003	24.402	0.244	0.244	0.000	0.000	0.000	0.000
88	A	89	ALA	0	0.024	0.023	20.128	-0.283	-0.283	0.000	0.000	0.000	0.000
89	A	90	ILE	0	-0.026	-0.008	21.384	0.435	0.435	0.000	0.000	0.000	0.000
90	A	91	ASN	0	0.038	0.009	17.836	-0.035	-0.035	0.000	0.000	0.000	0.000
91	A	92	ASP	-1	-0.709	-0.865	21.578	14.146	14.146	0.000	0.000	0.000	0.000
92	A	93	ASN	0	-0.001	0.001	18.063	-1.336	-1.336	0.000	0.000	0.000	0.000
93	A	94	SER	0	-0.030	-0.007	21.645	-0.444	-0.444	0.000	0.000	0.000	0.000
94	A	95	ASN	0	-0.041	-0.015	21.495	-0.530	-0.530	0.000	0.000	0.000	0.000
95	A	96	GLN	0	0.027	0.016	19.163	0.260	0.260	0.000	0.000	0.000	0.000
96	A	97	ALA	0	-0.017	-0.002	18.366	0.775	0.775	0.000	0.000	0.000	0.000
97	A	98	ALA	0	0.030	0.016	13.408	-0.190	-0.190	0.000	0.000	0.000	0.000
98	A	99	GLY	0	0.006	-0.006	15.552	-0.257	-0.257	0.000	0.000	0.000	0.000
99	A	100	GLY	0	-0.008	-0.003	16.560	0.172	0.172	0.000	0.000	0.000	0.000
100	A	101	THR	0	-0.134	-0.074	18.616	0.142	0.142	0.000	0.000	0.000	0.000
101	A	102	HIS	0	-0.038	-0.030	20.530	0.362	0.362	0.000	0.000	0.000	0.000
102	A	103	TRP	0	-0.011	0.000	15.236	-0.214	-0.214	0.000	0.000	0.000	0.000
103	A	104	SER	0	-0.041	-0.051	21.646	-0.534	-0.534	0.000	0.000	0.000	0.000
104	A	105	LEU	0	0.009	0.008	23.976	0.429	0.429	0.000	0.000	0.000	0.000
105	A	106	LEU	0	-0.012	0.002	26.108	-0.595	-0.595	0.000	0.000	0.000	0.000
106	A	107	VAL	0	-0.005	-0.009	27.914	0.327	0.327	0.000	0.000	0.000	0.000
107	A	108	TYR	0	0.008	0.006	30.628	-0.415	-0.415	0.000	0.000	0.000	0.000
108	A	109	LEU	0	-0.001	-0.002	33.326	0.116	0.116	0.000	0.000	0.000	0.000
109	A	110	GLN	0	0.015	0.013	36.149	-0.348	-0.348	0.000	0.000	0.000	0.000
110	A	111	ASP	-1	-0.913	-0.948	38.515	7.871	7.871	0.000	0.000	0.000	0.000
111	A	112	LYS	1	0.834	0.902	39.658	-8.256	-8.256	0.000	0.000	0.000	0.000
112	A	113	ASN	0	0.013	0.013	39.912	0.090	0.090	0.000	0.000	0.000	0.000
113	A	114	SER	0	-0.005	-0.003	38.043	-0.180	-0.180	0.000	0.000	0.000	0.000
114	A	115	PHE	0	0.046	0.022	32.505	0.219	0.219	0.000	0.000	0.000	0.000
115	A	116	PHE	0	-0.020	-0.014	33.435	-0.372	-0.372	0.000	0.000	0.000	0.000
116	A	117	HIS	0	-0.010	0.000	29.068	0.727	0.727	0.000	0.000	0.000	0.000
117	A	118	TYR	0	-0.015	-0.045	29.004	-0.213	-0.213	0.000	0.000	0.000	0.000
118	A	119	ASP	-1	-0.740	-0.862	27.776	12.052	12.052	0.000	0.000	0.000	0.000
119	A	120	SER	0	0.000	-0.021	25.476	-0.223	-0.223	0.000	0.000	0.000	0.000
120	A	121	HIS	0	-0.033	-0.018	26.838	-0.224	-0.224	0.000	0.000	0.000	0.000
121	A	122	SER	0	-0.009	0.002	28.802	-0.120	-0.120	0.000	0.000	0.000	0.000
122	A	123	ARG	1	0.916	0.963	31.417	-9.028	-9.028	0.000	0.000	0.000	0.000
123	A	124	SER	0	0.022	0.014	27.772	-0.136	-0.136	0.000	0.000	0.000	0.000
124	A	125	ASN	0	0.017	-0.009	23.421	-0.070	-0.070	0.000	0.000	0.000	0.000
125	A	126	SER	0	-0.096	-0.071	27.920	-0.094	-0.094	0.000	0.000	0.000	0.000
126	A	127	VAL	0	0.003	-0.006	30.756	-0.114	-0.114	0.000	0.000	0.000	0.000
127	A	128	HIS	0	0.057	0.049	26.224	-0.065	-0.065	0.000	0.000	0.000	0.000
128	A	129	ALA	0	0.041	0.015	28.377	0.082	0.082	0.000	0.000	0.000	0.000
129	A	130	LYS	1	0.825	0.924	29.424	-9.292	-9.292	0.000	0.000	0.000	0.000
130	A	131	GLN	0	0.036	0.024	28.907	0.222	0.222	0.000	0.000	0.000	0.000
131	A	132	VAL	0	-0.013	-0.012	26.333	-0.017	-0.017	0.000	0.000	0.000	0.000
132	A	133	ALA	0	-0.016	-0.011	29.613	-0.123	-0.123	0.000	0.000	0.000	0.000
133	A	134	GLU	-1	-0.891	-0.962	32.755	8.998	8.998	0.000	0.000	0.000	0.000
134	A	135	LYS	1	0.738	0.863	29.402	-11.005	-11.005	0.000	0.000	0.000	0.000
135	A	136	LEU	0	-0.014	-0.002	29.616	0.180	0.180	0.000	0.000	0.000	0.000
136	A	137	GLU	-1	-0.936	-0.967	33.055	8.211	8.211	0.000	0.000	0.000	0.000
137	A	138	ALA	0	-0.077	-0.045	36.034	-0.260	-0.260	0.000	0.000	0.000	0.000
138	A	139	PHE	0	0.015	-0.002	33.107	-0.107	-0.107	0.000	0.000	0.000	0.000
139	A	140	LEU	0	-0.030	-0.004	32.211	0.069	0.069	0.000	0.000	0.000	0.000
140	A	141	GLY	0	0.066	0.034	36.180	-0.041	-0.041	0.000	0.000	0.000	0.000
141	A	142	ARG	1	0.802	0.886	39.100	-7.320	-7.320	0.000	0.000	0.000	0.000
142	A	143	LYS	1	0.952	0.973	42.485	-7.592	-7.592	0.000	0.000	0.000	0.000
143	A	144	GLY	0	0.021	0.005	45.092	-0.174	-0.174	0.000	0.000	0.000	0.000
144	A	145	ASP	-1	-0.874	-0.912	45.113	6.887	6.887	0.000	0.000	0.000	0.000
145	A	146	LYS	1	0.882	0.932	43.087	-7.435	-7.435	0.000	0.000	0.000	0.000
146	A	147	LEU	0	0.052	0.063	37.408	-0.006	-0.006	0.000	0.000	0.000	0.000
147	A	148	ALA	0	-0.061	-0.029	40.284	-0.153	-0.153	0.000	0.000	0.000	0.000
148	A	149	PHE	0	0.068	0.027	32.418	0.194	0.194	0.000	0.000	0.000	0.000
149	A	150	VAL	0	-0.031	-0.002	36.607	-0.226	-0.226	0.000	0.000	0.000	0.000
150	A	151	GLU	-1	-0.782	-0.869	33.770	9.927	9.927	0.000	0.000	0.000	0.000
151	A	152	GLU	-1	-0.801	-0.879	33.822	8.693	8.693	0.000	0.000	0.000	0.000
152	A	153	LYS	1	0.878	0.954	34.749	-8.565	-8.565	0.000	0.000	0.000	0.000
153	A	154	ALA	0	0.023	0.003	30.378	-0.007	-0.007	0.000	0.000	0.000	0.000
154	A	155	PRO	0	-0.056	-0.026	29.213	-0.194	-0.194	0.000	0.000	0.000	0.000
155	A	156	ALA	0	0.000	0.013	29.269	0.347	0.347	0.000	0.000	0.000	0.000
156	A	157	GLN	0	0.019	0.014	23.899	0.024	0.024	0.000	0.000	0.000	0.000
157	A	158	GLN	0	-0.030	-0.027	27.075	-0.277	-0.277	0.000	0.000	0.000	0.000
158	A	159	ASN	0	-0.028	-0.016	22.837	0.212	0.212	0.000	0.000	0.000	0.000
159	A	160	SER	0	0.030	0.008	22.794	-0.086	-0.086	0.000	0.000	0.000	0.000
160	A	161	TYR	0	0.009	0.003	18.292	0.162	0.162	0.000	0.000	0.000	0.000
161	A	162	ASP	-1	-0.715	-0.847	18.924	16.585	16.585	0.000	0.000	0.000	0.000
162	A	163	CYS	0	-0.064	0.003	20.719	0.239	0.239	0.000	0.000	0.000	0.000
163	A	164	GLY	0	0.082	0.029	18.122	-0.275	-0.275	0.000	0.000	0.000	0.000
164	A	165	MET	0	0.024	0.019	17.759	0.377	0.377	0.000	0.000	0.000	0.000
165	A	166	TYR	0	0.004	-0.003	19.999	-0.483	-0.483	0.000	0.000	0.000	0.000
166	A	167	VAL	0	-0.002	0.027	21.212	-0.617	-0.617	0.000	0.000	0.000	0.000
167	A	168	ILE	0	0.032	0.036	18.198	-0.563	-0.563	0.000	0.000	0.000	0.000
168	A	169	CYS	0	-0.023	-0.014	21.657	-0.507	-0.507	0.000	0.000	0.000	0.000
169	A	170	ASN	0	-0.023	-0.044	24.331	-1.005	-1.005	0.000	0.000	0.000	0.000
170	A	171	THR	0	0.011	0.003	23.988	-0.476	-0.476	0.000	0.000	0.000	0.000
171	A	172	GLU	-1	-0.787	-0.882	24.293	12.724	12.724	0.000	0.000	0.000	0.000
172	A	173	ALA	0	-0.012	-0.014	26.214	-0.464	-0.464	0.000	0.000	0.000	0.000
173	A	174	LEU	0	-0.017	-0.005	29.374	-0.453	-0.453	0.000	0.000	0.000	0.000
174	A	175	CYS	0	-0.028	0.001	27.928	-0.348	-0.348	0.000	0.000	0.000	0.000
175	A	176	GLN	0	-0.002	-0.007	29.462	-0.297	-0.297	0.000	0.000	0.000	0.000
176	A	177	ASN	0	-0.032	-0.030	31.898	-0.340	-0.340	0.000	0.000	0.000	0.000
177	A	178	PHE	0	-0.057	-0.028	32.350	-0.304	-0.304	0.000	0.000	0.000	0.000
178	A	179	PHE	0	-0.004	-0.010	30.748	-0.254	-0.254	0.000	0.000	0.000	0.000
179	A	180	ARG	1	0.750	0.847	29.925	-10.370	-10.370	0.000	0.000	0.000	0.000
180	A	181	GLN	0	-0.036	-0.012	35.150	-0.102	-0.102	0.000	0.000	0.000	0.000
181	A	182	GLN	0	-0.037	0.001	34.218	-0.201	-0.201	0.000	0.000	0.000	0.000
182	A	183	THR	0	0.000	-0.017	37.176	-0.088	-0.088	0.000	0.000	0.000	0.000
183	A	184	GLU	-1	-0.902	-0.939	33.453	8.911	8.911	0.000	0.000	0.000	0.000
184	A	185	SER	0	0.000	0.008	35.594	0.156	0.156	0.000	0.000	0.000	0.000
185	A	186	LEU	0	0.070	0.024	30.635	0.120	0.120	0.000	0.000	0.000	0.000
186	A	187	LEU	0	-0.052	-0.038	32.111	0.222	0.222	0.000	0.000	0.000	0.000
187	A	188	GLN	0	-0.062	-0.012	34.430	-0.237	-0.237	0.000	0.000	0.000	0.000
188	A	189	LEU	0	0.029	0.016	29.735	0.059	0.059	0.000	0.000	0.000	0.000
189	A	190	LEU	0	-0.044	-0.004	26.936	0.271	0.271	0.000	0.000	0.000	0.000
190	A	191	THR	0	0.013	-0.002	29.122	0.159	0.159	0.000	0.000	0.000	0.000
191	A	192	PRO	0	0.053	0.006	26.252	0.374	0.374	0.000	0.000	0.000	0.000
192	A	193	ALA	0	0.002	0.021	25.306	0.521	0.521	0.000	0.000	0.000	0.000
193	A	194	TYR	0	0.005	0.007	25.625	0.227	0.227	0.000	0.000	0.000	0.000
194	A	195	ILE	0	0.013	-0.001	22.192	0.491	0.491	0.000	0.000	0.000	0.000
195	A	196	THR	0	-0.021	-0.036	20.985	0.661	0.661	0.000	0.000	0.000	0.000
196	A	197	LYS	1	0.849	0.914	20.775	-11.723	-11.723	0.000	0.000	0.000	0.000
197	A	198	LYS	1	0.831	0.904	21.017	-12.900	-12.900	0.000	0.000	0.000	0.000
198	A	199	ARG	1	0.761	0.855	14.722	-18.808	-18.808	0.000	0.000	0.000	0.000
199	A	200	GLY	0	0.008	0.020	16.288	1.137	1.137	0.000	0.000	0.000	0.000
200	A	201	GLU	-1	-0.780	-0.877	17.488	13.912	13.912	0.000	0.000	0.000	0.000
201	A	202	TRP	0	0.027	0.011	15.710	0.522	0.522	0.000	0.000	0.000	0.000
202	A	203	LYS	1	0.860	0.918	11.239	-23.824	-23.824	0.000	0.000	0.000	0.000
203	A	204	ASP	-1	-0.897	-0.945	14.033	17.972	17.972	0.000	0.000	0.000	0.000
204	A	205	LEU	0	-0.036	0.006	16.839	-0.060	-0.060	0.000	0.000	0.000	0.000
205	A	206	ILE	0	0.005	-0.004	10.384	0.243	0.243	0.000	0.000	0.000	0.000
206	A	207	THR	0	-0.030	-0.036	11.716	0.253	0.253	0.000	0.000	0.000	0.000
207	A	208	THR	0	-0.034	-0.023	13.658	-0.673	-0.673	0.000	0.000	0.000	0.000
208	A	209	LEU	0	-0.033	-0.012	15.117	-0.525	-0.525	0.000	0.000	0.000	0.000
209	A	210	ALA	0	0.000	0.021	11.711	-0.183	-0.183	0.000	0.000	0.000	0.000
210	A	211	LYS	1	0.788	0.897	13.570	-19.614	-19.614	0.000	0.000	0.000	0.000

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