FMO DATABASE

FMODB ID: 4JJ1N

Calculation Name: 1RK4-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1RK4

Chain ID: A

ChEMBL ID:

UniProt ID: O00299

Base Structure: X-ray

Registration Date: 2023-09-21

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	212
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2508873.368317
FMO2-HF: Nuclear repulsion	2424808.189503
FMO2-HF: Total energy	-84065.178814
FMO2-MP2: Total energy	-84310.397748

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:22:GLY)

Summations of interaction energy for fragment #1(A:22:GLY)

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.
-1.068	0.688	-0.008	-0.891	-0.857	0.004

Interaction energy analysis for fragmet #1(A:22:GLY)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.034 / q_NPA : 0.015

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	24	CYS	0	-0.054	0.012	3.851	-0.537	0.942	-0.005	-0.833	-0.642	0.004
4	A	25	PRO	0	0.024	0.015	5.832	0.526	0.526	0.000	0.000	0.000	0.000
5	A	26	PHE	0	-0.006	-0.025	7.822	0.311	0.311	0.000	0.000	0.000	0.000
6	A	27	SER	0	0.053	0.025	8.966	0.157	0.157	0.000	0.000	0.000	0.000
7	A	28	GLN	0	0.019	-0.009	11.639	0.077	0.077	0.000	0.000	0.000	0.000
8	A	29	ARG	1	0.780	0.863	8.548	0.257	0.257	0.000	0.000	0.000	0.000
9	A	30	LEU	0	0.011	0.005	11.889	0.108	0.108	0.000	0.000	0.000	0.000
10	A	31	PHE	0	-0.025	-0.016	13.760	0.067	0.067	0.000	0.000	0.000	0.000
11	A	32	MET	0	0.008	0.027	16.794	0.035	0.035	0.000	0.000	0.000	0.000
12	A	33	VAL	0	0.018	0.010	14.837	0.046	0.046	0.000	0.000	0.000	0.000
13	A	34	LEU	0	-0.031	-0.020	16.888	0.036	0.036	0.000	0.000	0.000	0.000
14	A	35	TRP	0	0.054	0.009	19.462	0.035	0.035	0.000	0.000	0.000	0.000
15	A	36	LEU	0	0.006	0.009	20.026	0.021	0.021	0.000	0.000	0.000	0.000
16	A	37	LYS	1	0.684	0.831	19.887	0.053	0.053	0.000	0.000	0.000	0.000
17	A	38	GLY	0	0.002	0.000	23.035	0.014	0.014	0.000	0.000	0.000	0.000
18	A	39	VAL	0	-0.089	-0.039	21.874	0.004	0.004	0.000	0.000	0.000	0.000
19	A	40	THR	0	0.025	0.013	22.527	-0.024	-0.024	0.000	0.000	0.000	0.000
20	A	41	PHE	0	-0.049	-0.021	18.434	-0.012	-0.012	0.000	0.000	0.000	0.000
21	A	42	ASN	0	-0.031	-0.025	24.730	0.022	0.022	0.000	0.000	0.000	0.000
22	A	43	VAL	0	0.054	0.036	26.200	-0.022	-0.022	0.000	0.000	0.000	0.000
23	A	44	THR	0	-0.033	-0.033	27.168	0.009	0.009	0.000	0.000	0.000	0.000
24	A	45	THR	0	0.067	0.021	26.621	-0.020	-0.020	0.000	0.000	0.000	0.000
25	A	46	VAL	0	0.002	0.005	26.489	-0.021	-0.021	0.000	0.000	0.000	0.000
26	A	47	ASP	-1	-0.792	-0.878	25.149	-0.233	-0.233	0.000	0.000	0.000	0.000
27	A	48	THR	0	0.026	0.007	21.817	-0.031	-0.031	0.000	0.000	0.000	0.000
28	A	49	LYS	1	0.956	1.001	21.680	0.225	0.225	0.000	0.000	0.000	0.000
29	A	50	ARG	1	0.946	0.972	21.945	0.192	0.192	0.000	0.000	0.000	0.000
30	A	51	ARG	1	0.904	0.981	18.099	0.372	0.372	0.000	0.000	0.000	0.000
31	A	52	THR	0	0.020	0.000	17.566	-0.069	-0.069	0.000	0.000	0.000	0.000
32	A	53	GLU	-1	-0.885	-0.952	17.327	-0.406	-0.406	0.000	0.000	0.000	0.000
33	A	54	THR	0	-0.078	-0.053	17.076	-0.017	-0.017	0.000	0.000	0.000	0.000
34	A	55	VAL	0	0.000	-0.013	12.393	-0.040	-0.040	0.000	0.000	0.000	0.000
35	A	56	GLN	0	-0.006	-0.003	12.982	-0.121	-0.121	0.000	0.000	0.000	0.000
36	A	57	LYS	1	0.914	0.961	13.959	0.330	0.330	0.000	0.000	0.000	0.000
37	A	58	LEU	0	-0.058	-0.030	12.236	0.022	0.022	0.000	0.000	0.000	0.000
38	A	60	PRO	0	0.045	0.025	9.956	-0.061	-0.061	0.000	0.000	0.000	0.000
39	A	61	GLY	0	-0.028	-0.007	8.734	0.137	0.137	0.000	0.000	0.000	0.000
40	A	62	GLY	0	0.022	0.012	9.638	-0.006	-0.006	0.000	0.000	0.000	0.000
41	A	63	GLN	0	-0.030	-0.025	8.965	-0.354	-0.354	0.000	0.000	0.000	0.000
42	A	64	LEU	0	0.030	0.021	10.513	-0.001	-0.001	0.000	0.000	0.000	0.000
43	A	65	PRO	0	-0.057	-0.018	7.560	-0.306	-0.306	0.000	0.000	0.000	0.000
44	A	66	PHE	0	0.045	0.030	4.569	0.382	0.564	-0.001	-0.046	-0.135	0.000
45	A	67	LEU	0	0.011	0.013	8.030	0.243	0.243	0.000	0.000	0.000	0.000
46	A	68	LEU	0	0.022	0.029	7.521	0.024	0.024	0.000	0.000	0.000	0.000
47	A	69	TYR	0	0.003	-0.008	8.509	0.075	0.075	0.000	0.000	0.000	0.000
48	A	70	GLY	0	-0.006	-0.008	11.844	0.070	0.070	0.000	0.000	0.000	0.000
49	A	71	THR	0	-0.023	-0.012	13.416	-0.028	-0.028	0.000	0.000	0.000	0.000
50	A	72	GLU	-1	-0.861	-0.914	6.115	0.006	0.006	0.000	0.000	0.000	0.000
51	A	73	VAL	0	0.026	0.006	8.571	-0.147	-0.147	0.000	0.000	0.000	0.000
52	A	74	HIS	0	-0.013	-0.015	8.330	0.091	0.091	0.000	0.000	0.000	0.000
53	A	75	THR	0	-0.020	0.000	7.042	-0.151	-0.151	0.000	0.000	0.000	0.000
54	A	76	ASP	-1	-0.775	-0.879	5.178	-0.787	-0.757	-0.001	-0.004	-0.025	0.000
55	A	77	THR	0	-0.009	0.019	4.462	0.067	0.132	-0.001	-0.008	-0.055	0.000
56	A	78	ASN	0	0.019	-0.004	5.287	-0.297	-0.297	0.000	0.000	0.000	0.000
57	A	79	LYS	1	0.994	0.988	7.195	-0.814	-0.814	0.000	0.000	0.000	0.000
58	A	80	ILE	0	-0.014	0.011	9.561	0.020	0.020	0.000	0.000	0.000	0.000
59	A	81	GLU	-1	-0.767	-0.854	11.133	-0.106	-0.106	0.000	0.000	0.000	0.000
60	A	82	GLU	-1	-0.863	-0.949	9.263	0.642	0.642	0.000	0.000	0.000	0.000
61	A	83	PHE	0	-0.023	-0.010	13.470	0.005	0.005	0.000	0.000	0.000	0.000
62	A	84	LEU	0	0.023	-0.005	15.363	-0.001	-0.001	0.000	0.000	0.000	0.000
63	A	85	GLU	-1	-0.744	-0.853	16.608	0.015	0.015	0.000	0.000	0.000	0.000
64	A	86	ALA	0	-0.039	-0.010	17.969	0.005	0.005	0.000	0.000	0.000	0.000
65	A	87	VAL	0	-0.029	-0.018	19.470	-0.001	-0.001	0.000	0.000	0.000	0.000
66	A	88	LEU	0	-0.033	0.000	20.829	-0.010	-0.010	0.000	0.000	0.000	0.000
67	A	89	CYS	0	-0.013	0.001	22.676	-0.006	-0.006	0.000	0.000	0.000	0.000
68	A	90	PRO	0	0.007	0.010	24.471	-0.005	-0.005	0.000	0.000	0.000	0.000
69	A	91	PRO	0	-0.019	-0.023	27.992	0.008	0.008	0.000	0.000	0.000	0.000
70	A	92	ARG	1	0.893	0.954	28.270	0.023	0.023	0.000	0.000	0.000	0.000
71	A	93	TYR	0	0.041	0.022	24.875	-0.007	-0.007	0.000	0.000	0.000	0.000
72	A	94	PRO	0	0.046	0.039	24.403	0.015	0.015	0.000	0.000	0.000	0.000
73	A	95	LYS	1	0.922	0.957	22.970	-0.056	-0.056	0.000	0.000	0.000	0.000
74	A	96	LEU	0	0.027	0.004	19.264	-0.011	-0.011	0.000	0.000	0.000	0.000
75	A	97	ALA	0	-0.049	-0.029	19.070	-0.005	-0.005	0.000	0.000	0.000	0.000
76	A	98	ALA	0	-0.011	0.003	19.719	-0.004	-0.004	0.000	0.000	0.000	0.000
77	A	99	LEU	0	-0.027	-0.024	21.642	0.025	0.025	0.000	0.000	0.000	0.000
78	A	100	ASN	0	-0.007	-0.013	24.146	0.018	0.018	0.000	0.000	0.000	0.000
79	A	101	PRO	0	-0.017	-0.022	20.989	0.002	0.002	0.000	0.000	0.000	0.000
80	A	102	GLU	-1	-0.847	-0.928	19.969	0.113	0.113	0.000	0.000	0.000	0.000
81	A	103	SER	0	0.006	-0.016	20.397	-0.010	-0.010	0.000	0.000	0.000	0.000
82	A	104	ASN	0	-0.087	-0.037	16.634	-0.029	-0.029	0.000	0.000	0.000	0.000
83	A	105	THR	0	-0.063	-0.045	15.561	0.034	0.034	0.000	0.000	0.000	0.000
84	A	106	ALA	0	0.003	0.011	17.002	-0.006	-0.006	0.000	0.000	0.000	0.000
85	A	107	GLY	0	0.034	0.009	17.883	-0.023	-0.023	0.000	0.000	0.000	0.000
86	A	108	LEU	0	-0.017	0.000	11.787	-0.045	-0.045	0.000	0.000	0.000	0.000
87	A	109	ASP	-1	-0.840	-0.921	12.847	-0.017	-0.017	0.000	0.000	0.000	0.000
88	A	110	ILE	0	-0.010	0.018	14.944	-0.028	-0.028	0.000	0.000	0.000	0.000
89	A	111	PHE	0	0.051	0.019	9.891	0.017	0.017	0.000	0.000	0.000	0.000
90	A	112	ALA	0	0.025	0.038	11.921	-0.063	-0.063	0.000	0.000	0.000	0.000
91	A	113	LYS	1	0.809	0.884	13.032	-0.037	-0.037	0.000	0.000	0.000	0.000
92	A	114	PHE	0	0.047	0.017	14.253	0.013	0.013	0.000	0.000	0.000	0.000
93	A	115	SER	0	0.017	-0.002	12.095	-0.064	-0.064	0.000	0.000	0.000	0.000
94	A	116	ALA	0	-0.020	-0.017	14.345	0.001	0.001	0.000	0.000	0.000	0.000
95	A	117	TYR	0	-0.102	-0.091	16.754	-0.001	-0.001	0.000	0.000	0.000	0.000
96	A	118	ILE	0	-0.007	-0.002	16.369	0.015	0.015	0.000	0.000	0.000	0.000
97	A	119	LYS	1	0.805	0.892	11.315	0.455	0.455	0.000	0.000	0.000	0.000
98	A	120	ASN	0	-0.038	-0.010	17.740	0.030	0.030	0.000	0.000	0.000	0.000
99	A	121	SER	0	0.031	0.017	21.143	-0.007	-0.007	0.000	0.000	0.000	0.000
100	A	122	ASN	0	0.017	0.013	24.037	0.010	0.010	0.000	0.000	0.000	0.000
101	A	123	PRO	0	0.069	0.018	26.745	0.002	0.002	0.000	0.000	0.000	0.000
102	A	124	ALA	0	-0.026	-0.011	29.283	0.003	0.003	0.000	0.000	0.000	0.000
103	A	125	LEU	0	-0.003	0.002	23.825	0.010	0.010	0.000	0.000	0.000	0.000
104	A	126	ASN	0	-0.016	-0.005	25.004	-0.014	-0.014	0.000	0.000	0.000	0.000
105	A	127	ASP	-1	-0.774	-0.868	25.682	-0.053	-0.053	0.000	0.000	0.000	0.000
106	A	128	ASN	0	-0.007	-0.016	26.187	-0.003	-0.003	0.000	0.000	0.000	0.000
107	A	129	LEU	0	-0.004	0.006	20.168	0.009	0.009	0.000	0.000	0.000	0.000
108	A	130	GLU	-1	-0.787	-0.859	22.425	-0.120	-0.120	0.000	0.000	0.000	0.000
109	A	131	LYS	1	0.809	0.889	24.550	0.049	0.049	0.000	0.000	0.000	0.000
110	A	132	GLY	0	-0.048	-0.015	22.204	0.018	0.018	0.000	0.000	0.000	0.000
111	A	133	LEU	0	0.028	0.009	18.802	0.011	0.011	0.000	0.000	0.000	0.000
112	A	134	LEU	0	0.022	0.002	21.394	0.003	0.003	0.000	0.000	0.000	0.000
113	A	135	LYS	1	0.870	0.941	23.870	0.012	0.012	0.000	0.000	0.000	0.000
114	A	136	ALA	0	0.040	0.024	19.119	0.009	0.009	0.000	0.000	0.000	0.000
115	A	137	LEU	0	0.006	-0.006	21.113	0.003	0.003	0.000	0.000	0.000	0.000
116	A	138	LYS	1	0.861	0.926	22.692	0.029	0.029	0.000	0.000	0.000	0.000
117	A	139	VAL	0	-0.038	-0.018	22.046	0.008	0.008	0.000	0.000	0.000	0.000
118	A	140	LEU	0	0.029	0.016	19.881	0.007	0.007	0.000	0.000	0.000	0.000
119	A	141	ASP	-1	-0.754	-0.870	22.914	-0.046	-0.046	0.000	0.000	0.000	0.000
120	A	142	ASN	0	0.008	0.009	26.461	-0.003	-0.003	0.000	0.000	0.000	0.000
121	A	143	TYR	0	0.001	0.000	22.912	0.006	0.006	0.000	0.000	0.000	0.000
122	A	144	LEU	0	-0.030	-0.008	23.588	0.001	0.001	0.000	0.000	0.000	0.000
123	A	145	THR	0	-0.037	-0.042	27.247	-0.003	-0.003	0.000	0.000	0.000	0.000
124	A	146	SER	0	-0.022	-0.004	29.208	0.004	0.004	0.000	0.000	0.000	0.000
125	A	147	PRO	0	-0.020	-0.011	30.101	-0.001	-0.001	0.000	0.000	0.000	0.000
126	A	148	LEU	0	-0.029	0.000	26.619	0.008	0.008	0.000	0.000	0.000	0.000
127	A	149	PRO	0	-0.010	-0.024	29.546	-0.003	-0.003	0.000	0.000	0.000	0.000
128	A	150	GLU	-1	-0.916	-0.953	31.558	-0.005	-0.005	0.000	0.000	0.000	0.000
129	A	151	GLU	-1	-0.721	-0.854	31.519	-0.010	-0.010	0.000	0.000	0.000	0.000
130	A	152	VAL	0	-0.077	-0.018	34.971	-0.001	-0.001	0.000	0.000	0.000	0.000
131	A	153	ASP	-1	-0.911	-0.950	37.181	0.019	0.019	0.000	0.000	0.000	0.000
132	A	154	GLU	-1	-0.942	-0.953	36.309	-0.017	-0.017	0.000	0.000	0.000	0.000
133	A	155	THR	0	-0.067	-0.055	39.480	0.002	0.002	0.000	0.000	0.000	0.000
134	A	156	SER	0	-0.031	-0.021	37.338	-0.002	-0.002	0.000	0.000	0.000	0.000
135	A	157	ALA	0	-0.033	-0.017	39.270	0.001	0.001	0.000	0.000	0.000	0.000
136	A	158	GLU	-1	-1.007	-0.996	40.655	-0.035	-0.035	0.000	0.000	0.000	0.000
137	A	159	ASP	-1	-0.933	-0.961	39.071	-0.017	-0.017	0.000	0.000	0.000	0.000
138	A	160	GLU	-1	-0.963	-0.998	39.734	0.003	0.003	0.000	0.000	0.000	0.000
139	A	161	GLY	0	0.009	0.009	38.360	0.002	0.002	0.000	0.000	0.000	0.000
140	A	162	VAL	0	-0.049	-0.016	34.196	0.002	0.002	0.000	0.000	0.000	0.000
141	A	163	SER	0	-0.075	-0.036	30.973	-0.004	-0.004	0.000	0.000	0.000	0.000
142	A	164	GLN	0	-0.015	-0.046	32.917	-0.009	-0.009	0.000	0.000	0.000	0.000
143	A	165	ARG	1	0.743	0.893	25.375	-0.001	-0.001	0.000	0.000	0.000	0.000
144	A	166	LYS	1	0.864	0.939	28.746	0.046	0.046	0.000	0.000	0.000	0.000
145	A	167	PHE	0	-0.006	-0.019	23.688	-0.018	-0.018	0.000	0.000	0.000	0.000
146	A	168	LEU	0	-0.006	-0.009	18.602	0.014	0.014	0.000	0.000	0.000	0.000
147	A	169	ASP	-1	-0.717	-0.827	22.845	0.051	0.051	0.000	0.000	0.000	0.000
148	A	170	GLY	0	0.084	0.048	24.718	0.009	0.009	0.000	0.000	0.000	0.000
149	A	171	ASN	0	-0.032	-0.027	27.923	-0.018	-0.018	0.000	0.000	0.000	0.000
150	A	172	GLU	-1	-0.815	-0.881	26.582	-0.080	-0.080	0.000	0.000	0.000	0.000
151	A	173	LEU	0	-0.040	0.004	21.723	0.002	0.002	0.000	0.000	0.000	0.000
152	A	174	THR	0	-0.001	-0.026	20.315	0.016	0.016	0.000	0.000	0.000	0.000
153	A	175	LEU	0	0.007	-0.014	15.169	-0.031	-0.031	0.000	0.000	0.000	0.000
154	A	176	ALA	0	0.020	0.024	15.355	-0.036	-0.036	0.000	0.000	0.000	0.000
155	A	177	ASP	-1	-0.714	-0.825	16.153	-0.110	-0.110	0.000	0.000	0.000	0.000
156	A	178	CYS	0	-0.061	-0.027	15.472	-0.041	-0.041	0.000	0.000	0.000	0.000
157	A	179	ASN	0	0.003	-0.005	10.660	-0.197	-0.197	0.000	0.000	0.000	0.000
158	A	180	LEU	0	-0.007	0.006	12.744	-0.086	-0.086	0.000	0.000	0.000	0.000
159	A	181	LEU	0	0.021	0.016	15.235	-0.038	-0.038	0.000	0.000	0.000	0.000
160	A	182	PRO	0	0.011	0.003	13.782	-0.010	-0.010	0.000	0.000	0.000	0.000
161	A	183	LYS	1	0.817	0.909	8.349	0.593	0.593	0.000	0.000	0.000	0.000
162	A	184	LEU	0	0.025	0.005	14.309	0.013	0.013	0.000	0.000	0.000	0.000
163	A	185	HIS	1	0.894	0.965	17.931	0.354	0.354	0.000	0.000	0.000	0.000
164	A	186	ILE	0	0.011	0.005	13.429	0.015	0.015	0.000	0.000	0.000	0.000
165	A	187	VAL	0	-0.011	-0.003	16.068	0.022	0.022	0.000	0.000	0.000	0.000
166	A	188	GLN	0	0.031	0.024	18.326	0.014	0.014	0.000	0.000	0.000	0.000
167	A	189	VAL	0	-0.041	-0.001	20.145	0.020	0.020	0.000	0.000	0.000	0.000
168	A	190	VAL	0	0.043	0.016	17.287	0.019	0.019	0.000	0.000	0.000	0.000
169	A	191	CYS	0	-0.071	-0.034	20.292	0.027	0.027	0.000	0.000	0.000	0.000
170	A	192	LYS	1	0.812	0.899	22.662	0.280	0.280	0.000	0.000	0.000	0.000
171	A	193	LYS	1	0.813	0.907	23.719	0.274	0.274	0.000	0.000	0.000	0.000
172	A	194	TYR	0	-0.029	-0.039	21.523	0.028	0.028	0.000	0.000	0.000	0.000
173	A	195	ARG	1	0.784	0.887	22.412	0.208	0.208	0.000	0.000	0.000	0.000
174	A	196	GLY	0	0.003	0.028	26.099	0.017	0.017	0.000	0.000	0.000	0.000
175	A	197	PHE	0	-0.036	-0.008	23.430	0.014	0.014	0.000	0.000	0.000	0.000
176	A	198	THR	0	0.002	-0.015	25.698	-0.015	-0.015	0.000	0.000	0.000	0.000
177	A	199	ILE	0	0.023	0.007	22.079	0.010	0.010	0.000	0.000	0.000	0.000
178	A	200	PRO	0	0.017	0.009	26.173	0.003	0.003	0.000	0.000	0.000	0.000
179	A	201	GLU	-1	-0.784	-0.873	29.677	-0.095	-0.095	0.000	0.000	0.000	0.000
180	A	202	ALA	0	-0.008	-0.002	31.971	0.005	0.005	0.000	0.000	0.000	0.000
181	A	203	PHE	0	-0.054	-0.020	26.087	0.008	0.008	0.000	0.000	0.000	0.000
182	A	204	ARG	1	0.897	0.904	28.850	0.067	0.067	0.000	0.000	0.000	0.000
183	A	205	GLY	0	0.049	0.043	28.745	-0.002	-0.002	0.000	0.000	0.000	0.000
184	A	206	VAL	0	-0.008	-0.019	23.343	-0.006	-0.006	0.000	0.000	0.000	0.000
185	A	207	HIS	0	-0.029	-0.015	25.747	-0.015	-0.015	0.000	0.000	0.000	0.000
186	A	208	ARG	1	0.902	0.978	28.241	0.036	0.036	0.000	0.000	0.000	0.000
187	A	209	TYR	0	-0.030	-0.020	20.129	-0.014	-0.014	0.000	0.000	0.000	0.000
188	A	210	LEU	0	0.008	-0.011	21.501	-0.011	-0.011	0.000	0.000	0.000	0.000
189	A	211	SER	0	-0.031	-0.020	25.071	-0.010	-0.010	0.000	0.000	0.000	0.000
190	A	212	ASN	0	-0.043	-0.040	27.580	0.000	0.000	0.000	0.000	0.000	0.000
191	A	213	ALA	0	-0.020	-0.005	22.719	-0.002	-0.002	0.000	0.000	0.000	0.000
192	A	214	TYR	0	-0.046	-0.048	22.123	-0.024	-0.024	0.000	0.000	0.000	0.000
193	A	215	ALA	0	-0.024	0.006	26.200	-0.002	-0.002	0.000	0.000	0.000	0.000
194	A	216	ARG	1	0.743	0.833	25.596	0.112	0.112	0.000	0.000	0.000	0.000
195	A	217	GLU	-1	-0.828	-0.903	25.416	-0.173	-0.173	0.000	0.000	0.000	0.000
196	A	218	GLU	-1	-0.786	-0.889	22.293	-0.157	-0.157	0.000	0.000	0.000	0.000
197	A	219	PHE	0	-0.012	0.007	18.658	-0.036	-0.036	0.000	0.000	0.000	0.000
198	A	220	ALA	0	0.032	0.000	21.890	-0.030	-0.030	0.000	0.000	0.000	0.000
199	A	221	SER	0	-0.073	-0.054	24.336	-0.016	-0.016	0.000	0.000	0.000	0.000
200	A	222	THR	0	-0.100	-0.065	19.107	-0.029	-0.029	0.000	0.000	0.000	0.000
201	A	223	CYS	0	-0.067	-0.037	19.229	-0.057	-0.057	0.000	0.000	0.000	0.000
202	A	224	PRO	0	-0.037	0.000	16.485	0.010	0.010	0.000	0.000	0.000	0.000
203	A	225	ASP	-1	-0.816	-0.915	19.709	-0.355	-0.355	0.000	0.000	0.000	0.000
204	A	226	ASP	-1	-0.802	-0.935	21.261	-0.321	-0.321	0.000	0.000	0.000	0.000
205	A	227	GLU	-1	-0.954	-0.963	22.340	-0.278	-0.278	0.000	0.000	0.000	0.000
206	A	228	GLU	-1	-0.882	-0.953	17.855	-0.610	-0.610	0.000	0.000	0.000	0.000
207	A	229	ILE	0	-0.070	-0.043	17.177	-0.065	-0.065	0.000	0.000	0.000	0.000
208	A	230	GLU	-1	-0.808	-0.908	18.225	-0.310	-0.310	0.000	0.000	0.000	0.000
209	A	231	LEU	0	0.030	0.036	20.486	0.004	0.004	0.000	0.000	0.000	0.000
210	A	232	ALA	0	-0.046	-0.007	14.898	-0.024	-0.024	0.000	0.000	0.000	0.000
211	A	233	TYR	0	-0.074	-0.063	11.391	-0.055	-0.055	0.000	0.000	0.000	0.000
212	A	234	GLU	-1	-1.030	-1.004	16.979	-0.289	-0.289	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:22:GLY)