FMO DATABASE

FMODB ID: Q1R8Y

Calculation Name: 4EQ6-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4EQ6

Chain ID: A

ChEMBL ID:

UniProt ID: P40465

Base Structure: X-ray

Registration Date: 2023-06-20

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

DOI:

Apendix: None

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	192
LigandResidueName
LigandFragmentNumber	0
LigandCharge	DGL=-1
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2309132.305881
FMO2-HF: Nuclear repulsion	2230271.737622
FMO2-HF: Total energy	-78860.568259
FMO2-MP2: Total energy	-79091.937521

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:1:MET)

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

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.
-16.528	-4.945	6.932	-5.732	-12.78	-0.037

Interaction energy analysis for fragmet #1(A:1:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.020 / q_NPA : -0.003

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	3	TYR	0	0.023	-0.011	3.884	0.143	2.963	0.209	-1.421	-1.608	-0.003
4	A	4	GLU	-1	-0.795	-0.893	6.039	-0.338	-0.338	0.000	0.000	0.000	0.000
5	A	5	ASP	-1	-0.927	-0.948	2.626	-1.477	-0.455	1.046	-0.601	-1.467	-0.007
6	A	6	LEU	0	-0.104	-0.049	2.549	-7.866	-5.158	3.562	-1.980	-4.290	-0.020
7	A	7	GLU	-1	-0.879	-0.933	4.093	-1.892	-1.743	0.008	0.027	-0.185	0.000
8	A	8	LEU	0	-0.042	-0.018	6.254	0.331	0.331	0.000	0.000	0.000	0.000
9	A	9	ILE	0	-0.046	-0.029	9.219	0.151	0.151	0.000	0.000	0.000	0.000
10	A	10	THR	0	0.002	0.008	4.151	-0.296	-0.151	-0.001	-0.013	-0.131	0.000
11	A	11	ILE	0	-0.006	-0.008	7.133	0.216	0.216	0.000	0.000	0.000	0.000
12	A	12	TRP	0	-0.003	-0.014	4.848	0.193	0.193	0.000	0.000	0.000	0.000
13	A	13	PRO	0	-0.008	-0.006	8.528	-0.031	-0.031	0.000	0.000	0.000	0.000
14	A	14	SER	0	-0.038	-0.023	11.446	0.112	0.112	0.000	0.000	0.000	0.000
15	A	15	PRO	0	0.036	0.055	8.520	0.109	0.109	0.000	0.000	0.000	0.000
16	A	16	THR	0	0.012	-0.010	10.375	-0.127	-0.127	0.000	0.000	0.000	0.000
17	A	17	LYS	1	0.988	0.980	10.507	-0.144	-0.144	0.000	0.000	0.000	0.000
18	A	18	ASN	0	-0.003	-0.003	11.425	-0.078	-0.078	0.000	0.000	0.000	0.000
19	A	19	LYS	1	0.954	0.970	5.508	-3.184	-3.184	0.000	0.000	0.000	0.000
20	A	20	LEU	0	0.042	0.047	6.296	-0.019	-0.019	0.000	0.000	0.000	0.000
21	A	21	CYS	0	-0.040	-0.021	7.976	-0.220	-0.220	0.000	0.000	0.000	0.000
22	A	22	GLN	0	0.005	0.010	5.674	0.438	0.438	0.000	0.000	0.000	0.000
23	A	23	PHE	0	0.034	0.022	2.522	-1.221	0.286	0.653	-0.542	-1.617	-0.001
24	A	24	ILE	0	0.040	0.019	4.787	-0.356	-0.351	-0.001	-0.003	0.000	0.000
25	A	25	LYS	1	0.821	0.907	8.250	0.048	0.048	0.000	0.000	0.000	0.000
26	A	26	GLN	0	-0.009	0.008	3.056	0.183	0.777	0.039	-0.210	-0.423	-0.001
27	A	27	ASN	0	-0.002	-0.016	3.995	0.436	0.790	-0.001	-0.167	-0.186	0.000
28	A	28	LEU	0	-0.041	-0.019	7.862	0.171	0.171	0.000	0.000	0.000	0.000
29	A	29	SER	0	-0.077	-0.049	10.776	0.077	0.077	0.000	0.000	0.000	0.000
30	A	30	LYS	1	0.791	0.897	9.340	0.498	0.498	0.000	0.000	0.000	0.000
31	A	31	DGL	-1	-0.862	-0.929	12.023	-0.120	-0.120	0.000	0.000	0.000	0.000
32	A	32	HIS	0	-0.058	-0.044	15.027	-0.020	-0.020	0.000	0.000	0.000	0.000
33	A	33	VAL	0	0.030	0.041	12.461	0.000	0.000	0.000	0.000	0.000	0.000
34	A	34	VAL	0	-0.033	-0.016	15.952	0.009	0.009	0.000	0.000	0.000	0.000
35	A	35	THR	0	0.003	-0.003	9.353	0.021	0.021	0.000	0.000	0.000	0.000
36	A	36	GLN	0	-0.053	-0.039	12.382	0.037	0.037	0.000	0.000	0.000	0.000
37	A	37	LEU	0	-0.032	-0.002	9.646	-0.026	-0.026	0.000	0.000	0.000	0.000
38	A	38	PHE	0	-0.002	-0.014	12.458	0.035	0.035	0.000	0.000	0.000	0.000
39	A	39	PHE	0	0.021	0.009	12.686	-0.003	-0.003	0.000	0.000	0.000	0.000
40	A	40	ILE	0	-0.020	-0.012	14.808	0.009	0.009	0.000	0.000	0.000	0.000
41	A	41	ASP	-1	-0.730	-0.848	16.767	0.063	0.063	0.000	0.000	0.000	0.000
42	A	42	ALA	0	0.007	0.021	18.826	-0.006	-0.006	0.000	0.000	0.000	0.000
43	A	43	THR	0	-0.038	-0.035	20.715	-0.003	-0.003	0.000	0.000	0.000	0.000
44	A	44	SER	0	-0.031	-0.002	21.046	0.004	0.004	0.000	0.000	0.000	0.000
45	A	45	SER	0	-0.011	-0.035	17.834	0.004	0.004	0.000	0.000	0.000	0.000
46	A	46	PHE	0	-0.007	0.014	13.611	0.032	0.032	0.000	0.000	0.000	0.000
47	A	47	PRO	0	0.001	0.003	13.388	0.002	0.002	0.000	0.000	0.000	0.000
48	A	48	LEU	0	0.030	0.013	16.677	0.008	0.008	0.000	0.000	0.000	0.000
49	A	49	SER	0	0.058	0.026	18.544	0.002	0.002	0.000	0.000	0.000	0.000
50	A	50	GLN	0	-0.036	-0.027	15.639	0.010	0.010	0.000	0.000	0.000	0.000
51	A	51	PHE	0	0.059	0.010	11.661	0.019	0.019	0.000	0.000	0.000	0.000
52	A	52	GLN	0	0.055	0.019	15.387	-0.003	-0.003	0.000	0.000	0.000	0.000
53	A	53	LYS	1	0.866	0.940	16.672	-0.201	-0.201	0.000	0.000	0.000	0.000
54	A	54	LEU	0	-0.078	-0.048	12.350	0.031	0.031	0.000	0.000	0.000	0.000
55	A	55	VAL	0	0.016	0.028	12.532	-0.017	-0.017	0.000	0.000	0.000	0.000
56	A	56	PRO	0	0.045	0.034	15.568	-0.008	-0.008	0.000	0.000	0.000	0.000
57	A	57	PRO	0	0.003	-0.004	19.440	-0.012	-0.012	0.000	0.000	0.000	0.000
58	A	58	THR	0	-0.030	-0.013	21.165	-0.006	-0.006	0.000	0.000	0.000	0.000
59	A	59	LEU	0	-0.027	0.004	19.591	0.004	0.004	0.000	0.000	0.000	0.000
60	A	60	PRO	0	0.048	0.005	20.791	-0.010	-0.010	0.000	0.000	0.000	0.000
61	A	61	GLU	-1	-0.805	-0.895	16.429	-0.045	-0.045	0.000	0.000	0.000	0.000
62	A	62	ASN	0	0.007	-0.004	15.852	-0.047	-0.047	0.000	0.000	0.000	0.000
63	A	63	VAL	0	-0.029	0.005	17.713	-0.006	-0.006	0.000	0.000	0.000	0.000
64	A	64	ARG	1	0.938	0.959	15.122	0.233	0.233	0.000	0.000	0.000	0.000
65	A	65	ILE	0	0.001	0.011	12.578	-0.013	-0.013	0.000	0.000	0.000	0.000
66	A	66	TYR	0	-0.043	-0.050	15.722	0.004	0.004	0.000	0.000	0.000	0.000
67	A	67	GLU	-1	-0.887	-0.944	18.340	-0.091	-0.091	0.000	0.000	0.000	0.000
68	A	68	ASN	0	-0.048	-0.013	15.559	-0.001	-0.001	0.000	0.000	0.000	0.000
69	A	69	ILE	0	0.015	0.023	13.768	-0.018	-0.018	0.000	0.000	0.000	0.000
70	A	70	ARG	1	0.802	0.893	15.973	0.129	0.129	0.000	0.000	0.000	0.000
71	A	71	ILE	0	0.007	0.003	16.634	-0.001	-0.001	0.000	0.000	0.000	0.000
72	A	72	ASN	0	-0.035	-0.033	18.961	-0.005	-0.005	0.000	0.000	0.000	0.000
73	A	73	THR	0	0.010	0.016	20.200	0.002	0.002	0.000	0.000	0.000	0.000
74	A	74	CYS	0	-0.035	-0.008	21.074	-0.011	-0.011	0.000	0.000	0.000	0.000
75	A	75	LEU	0	0.023	0.005	22.976	0.007	0.007	0.000	0.000	0.000	0.000
76	A	76	ASP	-1	-0.838	-0.897	25.365	-0.036	-0.036	0.000	0.000	0.000	0.000
77	A	77	LEU	0	0.028	0.010	22.397	-0.006	-0.006	0.000	0.000	0.000	0.000
78	A	78	GLU	-1	-0.770	-0.874	24.582	-0.068	-0.068	0.000	0.000	0.000	0.000
79	A	79	GLU	-1	-0.870	-0.929	25.258	-0.039	-0.039	0.000	0.000	0.000	0.000
80	A	80	LEU	0	0.054	0.014	18.296	-0.006	-0.006	0.000	0.000	0.000	0.000
81	A	81	SER	0	-0.013	-0.004	21.709	-0.015	-0.015	0.000	0.000	0.000	0.000
82	A	82	ALA	0	0.002	0.000	23.905	-0.008	-0.008	0.000	0.000	0.000	0.000
83	A	83	ILE	0	-0.041	-0.025	19.506	-0.005	-0.005	0.000	0.000	0.000	0.000
84	A	84	THR	0	0.009	-0.012	19.324	-0.013	-0.013	0.000	0.000	0.000	0.000
85	A	85	VAL	0	-0.053	-0.024	21.011	-0.011	-0.011	0.000	0.000	0.000	0.000
86	A	86	LYS	1	0.970	0.997	22.319	0.080	0.080	0.000	0.000	0.000	0.000
87	A	87	LEU	0	0.009	0.003	16.598	-0.001	-0.001	0.000	0.000	0.000	0.000
88	A	88	LEU	0	0.044	0.026	20.051	-0.008	-0.008	0.000	0.000	0.000	0.000
89	A	89	GLN	0	-0.019	-0.010	21.901	0.001	0.001	0.000	0.000	0.000	0.000
90	A	90	ILE	0	-0.011	-0.004	19.624	0.002	0.002	0.000	0.000	0.000	0.000
91	A	91	LEU	0	0.016	0.012	16.521	0.002	0.002	0.000	0.000	0.000	0.000
92	A	92	SER	0	0.000	-0.012	20.701	0.000	0.000	0.000	0.000	0.000	0.000
93	A	93	MET	0	-0.042	-0.021	24.297	0.008	0.008	0.000	0.000	0.000	0.000
94	A	94	ASN	0	0.000	0.011	20.672	0.004	0.004	0.000	0.000	0.000	0.000
95	A	95	LYS	1	0.849	0.921	18.367	0.246	0.246	0.000	0.000	0.000	0.000
96	A	96	ILE	0	-0.030	-0.009	24.244	0.005	0.005	0.000	0.000	0.000	0.000
97	A	97	ASN	0	-0.095	-0.066	27.045	0.011	0.011	0.000	0.000	0.000	0.000
98	A	98	ALA	0	-0.018	0.011	24.423	0.005	0.005	0.000	0.000	0.000	0.000
99	A	99	GLN	0	-0.109	-0.044	25.155	0.003	0.003	0.000	0.000	0.000	0.000
100	A	108	GLU	-1	-0.861	-0.922	19.689	-0.168	-0.168	0.000	0.000	0.000	0.000
101	A	109	PRO	0	-0.016	0.005	16.619	-0.001	-0.001	0.000	0.000	0.000	0.000
102	A	110	LEU	0	-0.028	-0.021	15.829	-0.012	-0.012	0.000	0.000	0.000	0.000
103	A	111	LYS	1	0.765	0.857	10.854	0.327	0.327	0.000	0.000	0.000	0.000
104	A	112	ILE	0	0.004	-0.002	11.717	-0.008	-0.008	0.000	0.000	0.000	0.000
105	A	113	ILE	0	0.033	0.009	6.553	-0.018	-0.018	0.000	0.000	0.000	0.000
106	A	114	LEU	0	-0.018	-0.001	9.719	0.042	0.042	0.000	0.000	0.000	0.000
107	A	115	TYR	0	-0.068	-0.072	7.794	0.002	0.002	0.000	0.000	0.000	0.000
108	A	116	ILE	0	-0.004	-0.003	11.353	0.013	0.013	0.000	0.000	0.000	0.000
109	A	117	ASN	0	0.001	-0.010	13.383	0.037	0.037	0.000	0.000	0.000	0.000
110	A	118	GLY	0	0.058	0.029	15.680	-0.016	-0.016	0.000	0.000	0.000	0.000
111	A	119	LEU	0	0.054	0.020	16.506	-0.010	-0.010	0.000	0.000	0.000	0.000
112	A	120	GLU	-1	-0.810	-0.911	19.050	0.034	0.034	0.000	0.000	0.000	0.000
113	A	121	VAL	0	-0.069	-0.038	21.320	0.000	0.000	0.000	0.000	0.000	0.000
114	A	122	MET	0	-0.023	0.008	18.927	-0.011	-0.011	0.000	0.000	0.000	0.000
115	A	123	PHE	0	0.034	0.001	22.632	-0.002	-0.002	0.000	0.000	0.000	0.000
116	A	124	ARG	1	0.911	0.959	24.187	-0.014	-0.014	0.000	0.000	0.000	0.000
117	A	125	ASN	0	-0.003	-0.010	26.892	0.003	0.003	0.000	0.000	0.000	0.000
118	A	126	SER	0	0.063	0.009	27.197	0.000	0.000	0.000	0.000	0.000	0.000
119	A	127	GLN	0	-0.064	-0.003	28.650	-0.007	-0.007	0.000	0.000	0.000	0.000
120	A	128	PHE	0	-0.046	-0.020	30.825	0.005	0.005	0.000	0.000	0.000	0.000
121	A	129	LYS	1	0.843	0.906	30.383	0.028	0.028	0.000	0.000	0.000	0.000
122	A	130	SER	0	-0.034	-0.023	31.748	-0.003	-0.003	0.000	0.000	0.000	0.000
123	A	131	SER	0	0.028	0.012	33.844	0.002	0.002	0.000	0.000	0.000	0.000
124	A	132	PRO	0	0.064	0.010	30.670	-0.003	-0.003	0.000	0.000	0.000	0.000
125	A	133	GLN	0	0.009	0.018	29.744	-0.004	-0.004	0.000	0.000	0.000	0.000
126	A	134	ARG	1	0.852	0.921	29.818	0.060	0.060	0.000	0.000	0.000	0.000
127	A	135	SER	0	0.028	0.010	26.777	-0.007	-0.007	0.000	0.000	0.000	0.000
128	A	136	HIS	0	-0.042	-0.041	25.091	-0.009	-0.009	0.000	0.000	0.000	0.000
129	A	137	GLU	-1	-0.881	-0.923	24.969	-0.086	-0.086	0.000	0.000	0.000	0.000
130	A	138	LEU	0	0.000	0.017	25.063	-0.010	-0.010	0.000	0.000	0.000	0.000
131	A	139	LEU	0	-0.014	0.000	19.313	-0.009	-0.009	0.000	0.000	0.000	0.000
132	A	140	ARG	1	0.828	0.886	20.795	0.089	0.089	0.000	0.000	0.000	0.000
133	A	141	ASP	-1	-0.789	-0.863	21.226	-0.137	-0.137	0.000	0.000	0.000	0.000
134	A	142	THR	0	-0.044	-0.033	19.784	-0.011	-0.011	0.000	0.000	0.000	0.000
135	A	143	LEU	0	0.007	0.003	15.597	-0.016	-0.016	0.000	0.000	0.000	0.000
136	A	144	LEU	0	0.008	0.001	16.842	-0.035	-0.035	0.000	0.000	0.000	0.000
137	A	145	LYS	1	0.900	0.964	18.566	0.120	0.120	0.000	0.000	0.000	0.000
138	A	146	LEU	0	0.029	-0.001	14.866	-0.005	-0.005	0.000	0.000	0.000	0.000
139	A	147	ARG	1	0.804	0.882	11.870	0.465	0.465	0.000	0.000	0.000	0.000
140	A	148	VAL	0	0.002	-0.002	15.086	-0.026	-0.026	0.000	0.000	0.000	0.000
141	A	149	MET	0	-0.058	-0.022	16.875	0.001	0.001	0.000	0.000	0.000	0.000
142	A	150	GLY	0	0.015	0.016	12.887	0.004	0.004	0.000	0.000	0.000	0.000
143	A	151	ASN	0	-0.050	-0.035	13.129	-0.088	-0.088	0.000	0.000	0.000	0.000
144	A	152	ASP	-1	-0.854	-0.901	15.124	-0.219	-0.219	0.000	0.000	0.000	0.000
145	A	153	GLU	-1	-0.916	-0.957	16.614	-0.282	-0.282	0.000	0.000	0.000	0.000
146	A	154	ASN	0	-0.097	-0.056	18.045	0.001	0.001	0.000	0.000	0.000	0.000
147	A	155	GLU	-1	-0.758	-0.884	15.161	-0.321	-0.321	0.000	0.000	0.000	0.000
148	A	156	ASN	0	-0.042	-0.015	17.577	-0.002	-0.002	0.000	0.000	0.000	0.000
149	A	157	ALA	0	0.010	0.002	17.233	0.008	0.008	0.000	0.000	0.000	0.000
150	A	158	SER	0	0.036	0.038	13.304	-0.019	-0.019	0.000	0.000	0.000	0.000
151	A	159	ILE	0	-0.014	-0.009	12.590	0.025	0.025	0.000	0.000	0.000	0.000
152	A	160	ARG	1	0.873	0.943	7.303	0.635	0.635	0.000	0.000	0.000	0.000
153	A	161	THR	0	0.008	0.002	9.321	0.096	0.096	0.000	0.000	0.000	0.000
154	A	162	LEU	0	-0.036	-0.007	4.396	-0.225	-0.079	-0.001	-0.008	-0.136	0.000
155	A	163	LEU	0	-0.012	-0.010	8.528	0.055	0.055	0.000	0.000	0.000	0.000
156	A	164	GLU	-1	-0.837	-0.894	10.754	0.292	0.292	0.000	0.000	0.000	0.000
157	A	165	PHE	0	0.033	-0.006	11.980	-0.056	-0.056	0.000	0.000	0.000	0.000
158	A	166	PRO	0	0.015	0.015	14.252	0.061	0.061	0.000	0.000	0.000	0.000
159	A	167	LYS	1	0.937	0.963	13.610	-0.528	-0.528	0.000	0.000	0.000	0.000
160	A	168	GLU	-1	-0.876	-0.943	16.274	0.173	0.173	0.000	0.000	0.000	0.000
161	A	169	GLN	0	-0.095	-0.063	18.145	-0.042	-0.042	0.000	0.000	0.000	0.000
162	A	170	LEU	0	0.020	0.022	13.192	-0.029	-0.029	0.000	0.000	0.000	0.000
163	A	171	LEU	0	0.018	0.012	17.359	0.003	0.003	0.000	0.000	0.000	0.000
164	A	172	ASP	-1	-0.784	-0.864	20.004	0.008	0.008	0.000	0.000	0.000	0.000
165	A	173	TYR	0	-0.054	-0.053	12.294	-0.044	-0.044	0.000	0.000	0.000	0.000
166	A	174	TYR	0	-0.070	-0.076	13.170	0.004	0.004	0.000	0.000	0.000	0.000
167	A	175	LEU	0	0.009	0.009	18.404	0.005	0.005	0.000	0.000	0.000	0.000
168	A	176	LYS	1	0.838	0.940	15.255	-0.007	-0.007	0.000	0.000	0.000	0.000
169	A	177	LYS	1	0.849	0.929	14.176	-0.315	-0.315	0.000	0.000	0.000	0.000
170	A	178	ASN	0	-0.008	0.012	19.418	0.016	0.016	0.000	0.000	0.000	0.000
171	A	192	ARG	1	0.852	0.895	22.396	-0.037	-0.037	0.000	0.000	0.000	0.000
172	A	193	ILE	0	-0.002	0.002	29.526	-0.006	-0.006	0.000	0.000	0.000	0.000
173	A	194	LYS	1	0.749	0.837	23.139	0.018	0.018	0.000	0.000	0.000	0.000
174	A	195	ASN	0	-0.020	-0.012	29.214	-0.003	-0.003	0.000	0.000	0.000	0.000
175	A	196	GLY	0	0.043	0.029	27.779	-0.004	-0.004	0.000	0.000	0.000	0.000
176	A	197	ASP	-1	-0.811	-0.894	22.005	-0.047	-0.047	0.000	0.000	0.000	0.000
177	A	198	SER	0	-0.023	-0.022	19.773	-0.005	-0.005	0.000	0.000	0.000	0.000
178	A	199	LEU	0	0.047	0.015	18.215	-0.011	-0.011	0.000	0.000	0.000	0.000
179	A	200	ALA	0	0.035	0.023	15.856	-0.022	-0.022	0.000	0.000	0.000	0.000
180	A	201	GLU	-1	-0.774	-0.876	16.202	-0.007	-0.007	0.000	0.000	0.000	0.000
181	A	202	TYR	0	0.007	0.002	18.045	-0.029	-0.029	0.000	0.000	0.000	0.000
182	A	203	ILE	0	0.036	0.008	14.037	-0.021	-0.021	0.000	0.000	0.000	0.000
183	A	204	TRP	0	0.007	-0.015	12.135	0.001	0.001	0.000	0.000	0.000	0.000
184	A	205	LYS	1	0.791	0.887	14.411	0.038	0.038	0.000	0.000	0.000	0.000
185	A	206	TYR	0	-0.052	-0.023	17.225	0.003	0.003	0.000	0.000	0.000	0.000
186	A	207	TYR	0	-0.017	-0.002	15.755	0.007	0.007	0.000	0.000	0.000	0.000
187	A	208	ALA	0	-0.012	-0.005	10.488	-0.022	-0.022	0.000	0.000	0.000	0.000
188	A	209	ASP	-1	-0.750	-0.844	8.159	-0.656	-0.656	0.000	0.000	0.000	0.000
189	A	210	SER	0	0.001	0.008	5.534	-0.119	-0.119	0.000	0.000	0.000	0.000
190	A	211	LEU	0	-0.042	-0.019	7.610	0.136	0.136	0.000	0.000	0.000	0.000
191	A	212	PHE	0	0.029	0.026	2.927	-2.640	-0.507	1.419	-0.814	-2.737	-0.005
192	A	213	GLU	-1	-0.786	-0.847	6.241	1.089	1.089	0.000	0.000	0.000	0.000

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