FMO DATABASE

FMODB ID: M99VZ

Calculation Name: 3LYP-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3LYP

Chain ID: A

ChEMBL ID:

UniProt ID: Q4K6H7

Base Structure: X-ray

Registration Date: 2023-09-27

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	200
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2365567.460861
FMO2-HF: Nuclear repulsion	2285487.608168
FMO2-HF: Total energy	-80079.852693
FMO2-MP2: Total energy	-80314.373209

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:8:ARG)

Summations of interaction energy for fragment #1(A:8:ARG)

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.
-150.384	-145.675	14.909	-9.578	-10.041	-0.092

Interaction energy analysis for fragmet #1(A:8:ARG)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.900 / q_NPA : 0.922

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	10	ALA	0	0.037	0.017	3.323	-7.394	-5.287	0.035	-0.969	-1.174	-0.003
4	A	11	CYS	0	-0.036	-0.014	5.668	4.322	4.322	0.000	0.000	0.000	0.000
5	A	12	TYR	0	0.003	0.011	8.155	0.997	0.997	0.000	0.000	0.000	0.000
6	A	13	SER	0	0.081	0.015	11.614	0.797	0.797	0.000	0.000	0.000	0.000
7	A	14	ASP	-1	-0.803	-0.900	14.629	-14.888	-14.888	0.000	0.000	0.000	0.000
8	A	15	PRO	0	-0.061	-0.033	17.318	-0.156	-0.156	0.000	0.000	0.000	0.000
9	A	16	ALA	0	0.097	0.044	18.210	0.292	0.292	0.000	0.000	0.000	0.000
10	A	17	ASP	-1	-0.827	-0.898	20.282	-13.713	-13.713	0.000	0.000	0.000	0.000
11	A	18	HIS	0	-0.067	-0.055	19.731	-1.218	-1.218	0.000	0.000	0.000	0.000
12	A	19	TYR	0	-0.020	-0.031	20.095	-0.540	-0.540	0.000	0.000	0.000	0.000
13	A	20	SER	0	0.020	-0.002	15.866	-1.314	-1.314	0.000	0.000	0.000	0.000
14	A	21	HIS	0	0.025	0.030	15.228	-0.780	-0.780	0.000	0.000	0.000	0.000
15	A	22	ARG	1	0.900	0.938	16.103	13.636	13.636	0.000	0.000	0.000	0.000
16	A	23	VAL	0	0.006	0.002	11.525	-0.522	-0.522	0.000	0.000	0.000	0.000
17	A	24	ARG	1	0.758	0.842	11.436	17.471	17.471	0.000	0.000	0.000	0.000
18	A	25	ILE	0	0.004	0.009	12.032	-1.007	-1.007	0.000	0.000	0.000	0.000
19	A	26	VAL	0	0.016	0.005	11.481	-0.510	-0.510	0.000	0.000	0.000	0.000
20	A	27	LEU	0	-0.036	-0.025	6.760	-1.348	-1.348	0.000	0.000	0.000	0.000
21	A	28	ALA	0	-0.009	0.000	8.671	-2.353	-2.353	0.000	0.000	0.000	0.000
22	A	29	GLU	-1	-0.796	-0.882	10.784	-17.744	-17.744	0.000	0.000	0.000	0.000
23	A	30	LYS	1	0.723	0.849	8.878	22.065	22.065	0.000	0.000	0.000	0.000
24	A	31	GLY	0	0.018	0.036	8.336	-0.923	-0.923	0.000	0.000	0.000	0.000
25	A	32	VAL	0	-0.029	-0.026	4.141	-2.367	-2.219	-0.001	-0.033	-0.115	0.000
26	A	33	SER	0	-0.034	-0.023	2.459	-19.157	-16.469	1.785	-2.004	-2.469	-0.019
27	A	34	ALA	0	-0.025	0.007	1.768	-33.296	-35.913	12.949	-5.961	-4.371	-0.066
28	A	35	GLU	-1	-0.910	-0.945	3.422	-41.432	-40.648	0.015	-0.061	-0.738	-0.001
29	A	36	ILE	0	-0.004	-0.004	5.532	3.023	3.023	0.000	0.000	0.000	0.000
30	A	37	ILE	0	-0.010	-0.011	6.826	1.657	1.657	0.000	0.000	0.000	0.000
31	A	38	SER	0	0.008	-0.013	10.929	0.891	0.891	0.000	0.000	0.000	0.000
32	A	39	VAL	0	-0.076	-0.042	14.012	0.337	0.337	0.000	0.000	0.000	0.000
33	A	40	GLU	-1	-0.837	-0.917	16.653	-12.884	-12.884	0.000	0.000	0.000	0.000
34	A	41	ALA	0	-0.057	-0.014	19.332	0.713	0.713	0.000	0.000	0.000	0.000
35	A	42	GLY	0	0.051	0.017	20.555	-0.235	-0.235	0.000	0.000	0.000	0.000
36	A	43	ARG	1	0.844	0.899	18.463	13.842	13.842	0.000	0.000	0.000	0.000
37	A	44	GLN	0	0.021	0.028	17.574	-0.335	-0.335	0.000	0.000	0.000	0.000
38	A	45	PRO	0	0.065	0.039	12.968	0.470	0.470	0.000	0.000	0.000	0.000
39	A	46	PRO	0	0.019	-0.006	14.450	-0.112	-0.112	0.000	0.000	0.000	0.000
40	A	47	LYS	1	0.960	1.005	7.658	23.873	23.873	0.000	0.000	0.000	0.000
41	A	48	LEU	0	0.000	0.004	11.329	-0.688	-0.688	0.000	0.000	0.000	0.000
42	A	49	ILE	0	-0.004	-0.007	12.560	0.236	0.236	0.000	0.000	0.000	0.000
43	A	50	GLU	-1	-0.980	-0.987	11.851	-18.784	-18.784	0.000	0.000	0.000	0.000
44	A	51	VAL	0	-0.041	-0.020	9.571	0.082	0.082	0.000	0.000	0.000	0.000
45	A	52	ASN	0	0.006	-0.014	12.933	1.030	1.030	0.000	0.000	0.000	0.000
46	A	53	PRO	0	0.002	0.013	15.496	0.251	0.251	0.000	0.000	0.000	0.000
47	A	54	TYR	0	-0.032	-0.016	18.824	0.917	0.917	0.000	0.000	0.000	0.000
48	A	55	GLY	0	-0.026	-0.009	17.183	0.352	0.352	0.000	0.000	0.000	0.000
49	A	56	SER	0	-0.024	-0.001	18.132	-0.144	-0.144	0.000	0.000	0.000	0.000
50	A	57	LEU	0	0.004	0.018	15.028	-1.221	-1.221	0.000	0.000	0.000	0.000
51	A	58	PRO	0	-0.013	-0.010	14.089	0.828	0.828	0.000	0.000	0.000	0.000
52	A	59	THR	0	-0.014	-0.031	11.025	1.117	1.117	0.000	0.000	0.000	0.000
53	A	60	LEU	0	-0.037	-0.009	7.892	-1.558	-1.558	0.000	0.000	0.000	0.000
54	A	61	VAL	0	-0.001	-0.015	5.856	2.793	2.793	0.000	0.000	0.000	0.000
55	A	62	ASP	-1	-0.763	-0.863	3.275	-55.468	-54.574	0.082	-0.416	-0.560	-0.003
56	A	63	ARG	1	0.709	0.795	3.098	39.676	40.354	0.045	-0.133	-0.589	0.000
57	A	64	ASP	-1	-0.880	-0.916	5.363	-26.404	-26.377	-0.001	-0.001	-0.025	0.000
58	A	65	LEU	0	-0.041	0.015	7.579	2.103	2.103	0.000	0.000	0.000	0.000
59	A	66	ALA	0	0.023	-0.003	8.745	-1.592	-1.592	0.000	0.000	0.000	0.000
60	A	67	LEU	0	-0.021	0.002	11.318	1.526	1.526	0.000	0.000	0.000	0.000
61	A	68	TRP	0	0.054	0.017	13.346	-1.153	-1.153	0.000	0.000	0.000	0.000
62	A	69	GLU	-1	-0.730	-0.801	16.057	-14.430	-14.430	0.000	0.000	0.000	0.000
63	A	70	SER	0	0.012	0.016	17.170	-0.506	-0.506	0.000	0.000	0.000	0.000
64	A	71	THR	0	-0.086	-0.122	17.166	-0.656	-0.656	0.000	0.000	0.000	0.000
65	A	72	VAL	0	0.039	0.026	16.542	-0.337	-0.337	0.000	0.000	0.000	0.000
66	A	73	VAL	0	-0.019	-0.007	12.147	-0.944	-0.944	0.000	0.000	0.000	0.000
67	A	74	MET	0	-0.040	-0.024	13.222	-1.259	-1.259	0.000	0.000	0.000	0.000
68	A	75	GLU	-1	-0.805	-0.905	14.682	-15.237	-15.237	0.000	0.000	0.000	0.000
69	A	76	TYR	0	0.039	0.025	8.694	0.087	0.087	0.000	0.000	0.000	0.000
70	A	77	LEU	0	-0.035	-0.027	8.176	-1.370	-1.370	0.000	0.000	0.000	0.000
71	A	78	ASP	-1	-0.828	-0.923	11.245	-18.847	-18.847	0.000	0.000	0.000	0.000
72	A	79	GLU	-1	-0.971	-0.978	14.028	-16.423	-16.423	0.000	0.000	0.000	0.000
73	A	80	ARG	1	0.872	0.950	6.800	32.416	32.416	0.000	0.000	0.000	0.000
74	A	81	TYR	0	-0.038	-0.026	5.374	-3.654	-3.654	0.000	0.000	0.000	0.000
75	A	82	PRO	0	0.048	0.024	10.406	0.760	0.760	0.000	0.000	0.000	0.000
76	A	83	HIS	0	-0.024	0.026	12.819	1.498	1.498	0.000	0.000	0.000	0.000
77	A	84	PRO	0	0.040	0.009	12.188	-1.670	-1.670	0.000	0.000	0.000	0.000
78	A	85	PRO	0	0.032	0.017	15.239	-0.776	-0.776	0.000	0.000	0.000	0.000
79	A	86	LEU	0	0.007	0.009	14.291	0.529	0.529	0.000	0.000	0.000	0.000
80	A	87	LEU	0	0.002	0.002	18.129	0.850	0.850	0.000	0.000	0.000	0.000
81	A	88	PRO	0	-0.012	-0.005	20.969	-0.010	-0.010	0.000	0.000	0.000	0.000
82	A	89	VAL	0	0.073	0.031	22.708	-0.268	-0.268	0.000	0.000	0.000	0.000
83	A	90	TYR	0	0.005	-0.001	24.529	0.061	0.061	0.000	0.000	0.000	0.000
84	A	91	PRO	0	0.035	-0.001	27.686	-0.092	-0.092	0.000	0.000	0.000	0.000
85	A	92	VAL	0	0.057	0.033	28.987	-0.098	-0.098	0.000	0.000	0.000	0.000
86	A	93	ALA	0	0.017	0.011	28.192	-0.004	-0.004	0.000	0.000	0.000	0.000
87	A	94	ARG	1	0.968	0.996	20.827	13.662	13.662	0.000	0.000	0.000	0.000
88	A	95	ALA	0	-0.004	0.004	26.282	-0.235	-0.235	0.000	0.000	0.000	0.000
89	A	96	ASN	0	0.022	-0.001	28.834	0.129	0.129	0.000	0.000	0.000	0.000
90	A	97	SER	0	-0.001	0.000	24.535	-0.023	-0.023	0.000	0.000	0.000	0.000
91	A	98	ARG	1	0.883	0.940	22.269	13.059	13.059	0.000	0.000	0.000	0.000
92	A	99	LEU	0	-0.021	-0.012	26.103	0.030	0.030	0.000	0.000	0.000	0.000
93	A	100	LEU	0	-0.012	-0.011	27.719	0.219	0.219	0.000	0.000	0.000	0.000
94	A	101	ILE	0	0.043	0.026	21.980	0.123	0.123	0.000	0.000	0.000	0.000
95	A	102	HIS	0	0.012	0.010	26.091	-0.155	-0.155	0.000	0.000	0.000	0.000
96	A	103	ARG	1	0.940	0.961	28.576	9.427	9.427	0.000	0.000	0.000	0.000
97	A	104	ILE	0	0.030	0.030	26.389	0.214	0.214	0.000	0.000	0.000	0.000
98	A	105	GLN	0	0.024	-0.004	25.641	-0.330	-0.330	0.000	0.000	0.000	0.000
99	A	106	ARG	1	0.845	0.907	28.341	8.965	8.965	0.000	0.000	0.000	0.000
100	A	107	ASP	-1	-0.883	-0.934	31.975	-8.882	-8.882	0.000	0.000	0.000	0.000
101	A	108	TRP	0	-0.036	-0.047	29.487	0.059	0.059	0.000	0.000	0.000	0.000
102	A	109	CYS	0	-0.026	0.000	26.647	-0.167	-0.167	0.000	0.000	0.000	0.000
103	A	110	GLY	0	0.038	0.039	28.952	-0.016	-0.016	0.000	0.000	0.000	0.000
104	A	111	GLN	0	-0.014	-0.022	31.863	0.149	0.149	0.000	0.000	0.000	0.000
105	A	112	VAL	0	-0.024	-0.015	27.282	0.147	0.147	0.000	0.000	0.000	0.000
106	A	113	ASP	-1	-0.748	-0.853	27.616	-11.602	-11.602	0.000	0.000	0.000	0.000
107	A	114	LEU	0	-0.036	-0.008	30.246	0.157	0.157	0.000	0.000	0.000	0.000
108	A	115	ILE	0	-0.045	-0.035	32.823	0.247	0.247	0.000	0.000	0.000	0.000
109	A	116	LEU	0	0.018	0.001	27.481	0.146	0.146	0.000	0.000	0.000	0.000
110	A	117	ASP	-1	-0.774	-0.819	31.474	-9.724	-9.724	0.000	0.000	0.000	0.000
111	A	118	PRO	0	0.033	0.010	31.568	0.375	0.375	0.000	0.000	0.000	0.000
112	A	119	ARG	1	0.766	0.838	32.990	9.637	9.637	0.000	0.000	0.000	0.000
113	A	120	THR	0	-0.049	-0.022	35.814	0.312	0.312	0.000	0.000	0.000	0.000
114	A	121	LYS	1	0.946	0.972	38.464	7.137	7.137	0.000	0.000	0.000	0.000
115	A	122	GLU	-1	-0.737	-0.877	39.958	-8.119	-8.119	0.000	0.000	0.000	0.000
116	A	123	ALA	0	0.000	-0.008	41.824	-0.038	-0.038	0.000	0.000	0.000	0.000
117	A	124	ALA	0	-0.010	-0.005	40.684	0.030	0.030	0.000	0.000	0.000	0.000
118	A	125	ARG	1	0.875	0.954	35.823	8.569	8.569	0.000	0.000	0.000	0.000
119	A	126	VAL	0	-0.032	-0.011	38.819	-0.101	-0.101	0.000	0.000	0.000	0.000
120	A	127	GLN	0	-0.072	-0.062	41.175	0.080	0.080	0.000	0.000	0.000	0.000
121	A	128	ALA	0	0.068	0.038	36.475	-0.012	-0.012	0.000	0.000	0.000	0.000
122	A	129	ARG	1	0.834	0.910	36.041	8.406	8.406	0.000	0.000	0.000	0.000
123	A	130	LYS	1	0.852	0.937	37.773	7.069	7.069	0.000	0.000	0.000	0.000
124	A	131	GLU	-1	-0.815	-0.885	39.093	-7.842	-7.842	0.000	0.000	0.000	0.000
125	A	132	LEU	0	0.017	0.019	31.814	-0.029	-0.029	0.000	0.000	0.000	0.000
126	A	133	ARG	1	0.960	0.985	35.965	7.720	7.720	0.000	0.000	0.000	0.000
127	A	134	GLU	-1	-0.916	-0.957	37.479	-7.296	-7.296	0.000	0.000	0.000	0.000
128	A	135	SER	0	-0.012	0.022	36.304	-0.055	-0.055	0.000	0.000	0.000	0.000
129	A	136	LEU	0	0.011	-0.007	31.397	-0.035	-0.035	0.000	0.000	0.000	0.000
130	A	137	THR	0	-0.018	-0.034	35.326	-0.007	-0.007	0.000	0.000	0.000	0.000
131	A	138	GLY	0	-0.018	0.014	38.392	0.092	0.092	0.000	0.000	0.000	0.000
132	A	139	VAL	0	-0.008	0.010	33.482	0.092	0.092	0.000	0.000	0.000	0.000
133	A	140	SER	0	-0.039	-0.044	35.271	-0.079	-0.079	0.000	0.000	0.000	0.000
134	A	141	PRO	0	-0.007	-0.010	36.146	-0.130	-0.130	0.000	0.000	0.000	0.000
135	A	142	LEU	0	0.028	0.017	34.404	-0.012	-0.012	0.000	0.000	0.000	0.000
136	A	143	PHE	0	-0.073	-0.036	28.838	-0.206	-0.206	0.000	0.000	0.000	0.000
137	A	144	ALA	0	-0.046	-0.022	33.502	-0.108	-0.108	0.000	0.000	0.000	0.000
138	A	145	ASP	-1	-0.930	-0.951	35.365	-8.263	-8.263	0.000	0.000	0.000	0.000
139	A	146	LYS	1	0.842	0.927	30.385	9.544	9.544	0.000	0.000	0.000	0.000
140	A	147	PRO	0	-0.005	0.016	28.081	0.010	0.010	0.000	0.000	0.000	0.000
141	A	148	PHE	0	0.011	0.016	22.820	-0.372	-0.372	0.000	0.000	0.000	0.000
142	A	149	PHE	0	0.000	-0.017	26.258	0.514	0.514	0.000	0.000	0.000	0.000
143	A	150	LEU	0	-0.037	-0.021	27.661	-0.130	-0.130	0.000	0.000	0.000	0.000
144	A	151	SER	0	-0.049	-0.047	24.725	0.065	0.065	0.000	0.000	0.000	0.000
145	A	152	GLU	-1	-0.864	-0.959	27.603	-9.930	-9.930	0.000	0.000	0.000	0.000
146	A	153	GLU	-1	-0.952	-0.955	22.114	-13.054	-13.054	0.000	0.000	0.000	0.000
147	A	154	GLN	0	0.011	0.032	18.482	0.900	0.900	0.000	0.000	0.000	0.000
148	A	155	SER	0	0.000	-0.011	19.898	-0.366	-0.366	0.000	0.000	0.000	0.000
149	A	156	LEU	0	0.044	-0.006	16.137	-0.091	-0.091	0.000	0.000	0.000	0.000
150	A	157	VAL	0	-0.004	0.001	19.758	0.117	0.117	0.000	0.000	0.000	0.000
151	A	158	ASP	-1	-0.716	-0.831	21.446	-12.556	-12.556	0.000	0.000	0.000	0.000
152	A	159	CYS	0	-0.055	-0.011	17.499	-0.300	-0.300	0.000	0.000	0.000	0.000
153	A	160	CYS	0	-0.034	-0.008	19.626	-0.247	-0.247	0.000	0.000	0.000	0.000
154	A	161	LEU	0	0.005	0.006	22.146	0.332	0.332	0.000	0.000	0.000	0.000
155	A	162	LEU	0	-0.003	-0.007	20.680	0.340	0.340	0.000	0.000	0.000	0.000
156	A	163	PRO	0	0.006	0.014	19.787	0.387	0.387	0.000	0.000	0.000	0.000
157	A	164	ILE	0	0.031	0.015	22.459	0.354	0.354	0.000	0.000	0.000	0.000
158	A	165	LEU	0	0.007	-0.009	26.101	0.392	0.392	0.000	0.000	0.000	0.000
159	A	166	TRP	0	-0.027	-0.024	23.559	0.426	0.426	0.000	0.000	0.000	0.000
160	A	167	ARG	1	0.790	0.858	20.744	14.154	14.154	0.000	0.000	0.000	0.000
161	A	168	LEU	0	-0.017	0.003	27.365	0.347	0.347	0.000	0.000	0.000	0.000
162	A	169	PRO	0	0.037	0.012	29.497	0.295	0.295	0.000	0.000	0.000	0.000
163	A	170	VAL	0	0.026	0.020	27.820	0.288	0.288	0.000	0.000	0.000	0.000
164	A	171	LEU	0	-0.031	-0.002	29.177	0.172	0.172	0.000	0.000	0.000	0.000
165	A	172	GLY	0	-0.003	0.006	32.506	0.299	0.299	0.000	0.000	0.000	0.000
166	A	173	ILE	0	-0.076	-0.040	33.440	0.333	0.333	0.000	0.000	0.000	0.000
167	A	174	GLU	-1	-0.889	-0.947	34.732	-8.375	-8.375	0.000	0.000	0.000	0.000
168	A	175	LEU	0	-0.047	-0.026	33.193	0.214	0.214	0.000	0.000	0.000	0.000
169	A	176	PRO	0	0.033	0.026	37.305	0.111	0.111	0.000	0.000	0.000	0.000
170	A	177	ARG	1	1.018	0.983	39.491	7.292	7.292	0.000	0.000	0.000	0.000
171	A	178	GLN	0	-0.029	-0.016	40.815	-0.091	-0.091	0.000	0.000	0.000	0.000
172	A	179	ALA	0	0.014	0.015	36.645	0.000	0.000	0.000	0.000	0.000	0.000
173	A	180	LYS	1	0.887	0.939	36.349	8.114	8.114	0.000	0.000	0.000	0.000
174	A	181	PRO	0	0.047	0.033	35.641	-0.198	-0.198	0.000	0.000	0.000	0.000
175	A	182	LEU	0	0.002	0.009	30.635	-0.281	-0.281	0.000	0.000	0.000	0.000
176	A	183	LEU	0	-0.007	-0.017	31.448	-0.340	-0.340	0.000	0.000	0.000	0.000
177	A	184	ASP	-1	-0.803	-0.906	31.758	-9.085	-9.085	0.000	0.000	0.000	0.000
178	A	185	TYR	0	-0.111	-0.089	24.991	-0.364	-0.364	0.000	0.000	0.000	0.000
179	A	186	MET	0	-0.050	-0.022	27.352	-0.339	-0.339	0.000	0.000	0.000	0.000
180	A	187	GLU	-1	-0.956	-0.959	26.918	-10.089	-10.089	0.000	0.000	0.000	0.000
181	A	188	ARG	1	0.867	0.925	26.997	10.237	10.237	0.000	0.000	0.000	0.000
182	A	189	GLN	0	-0.014	-0.029	22.699	-0.712	-0.712	0.000	0.000	0.000	0.000
183	A	190	PHE	0	-0.034	-0.025	22.213	-0.613	-0.613	0.000	0.000	0.000	0.000
184	A	191	ALA	0	0.012	0.012	22.432	-0.435	-0.435	0.000	0.000	0.000	0.000
185	A	192	ARG	1	0.792	0.886	17.973	15.399	15.399	0.000	0.000	0.000	0.000
186	A	193	GLU	-1	-0.899	-0.948	15.560	-17.860	-17.860	0.000	0.000	0.000	0.000
187	A	194	ALA	0	0.034	0.016	14.469	-0.670	-0.670	0.000	0.000	0.000	0.000
188	A	195	PHE	0	0.025	0.019	15.018	-0.670	-0.670	0.000	0.000	0.000	0.000
189	A	196	GLN	0	0.020	0.006	17.388	-0.403	-0.403	0.000	0.000	0.000	0.000
190	A	197	ALA	0	0.000	-0.002	12.416	-0.084	-0.084	0.000	0.000	0.000	0.000
191	A	198	SER	0	-0.086	-0.043	13.295	-0.863	-0.863	0.000	0.000	0.000	0.000
192	A	199	LEU	0	-0.068	-0.011	14.349	-0.076	-0.076	0.000	0.000	0.000	0.000
193	A	200	SER	0	0.004	-0.016	16.438	-0.388	-0.388	0.000	0.000	0.000	0.000
194	A	201	GLY	0	-0.001	-0.020	17.359	0.745	0.745	0.000	0.000	0.000	0.000
195	A	202	VAL	0	0.071	0.029	20.175	0.562	0.562	0.000	0.000	0.000	0.000
196	A	203	GLU	-1	-0.695	-0.816	18.338	-16.052	-16.052	0.000	0.000	0.000	0.000
197	A	204	ARG	1	0.845	0.931	17.937	16.094	16.094	0.000	0.000	0.000	0.000
198	A	205	ASP	-1	-0.892	-0.933	23.036	-11.804	-11.804	0.000	0.000	0.000	0.000
199	A	206	MET	0	-0.141	-0.050	23.448	0.525	0.525	0.000	0.000	0.000	0.000
200	A	207	ARG	1	0.815	0.914	26.295	11.429	11.429	0.000	0.000	0.000	0.000

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Manual

Support

Interactive mode: IFIE and PIEDA for fragment #1(A:8:ARG)