FMO DATABASE

FMODB ID: KGG43

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

Total energy (hartree)

FMO2-HF: Electronic energy	-2499696.5114
FMO2-HF: Nuclear repulsion	2415631.793617
FMO2-HF: Total energy	-84064.717783
FMO2-MP2: Total energy	-84309.89664

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.
-0.771	1.171	-0.014	-1.012	-0.917	0.005

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 : 0.033 / 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	-0.035	0.022	3.764	-0.821	0.844	-0.014	-0.940	-0.711	0.005
4	A	25	PRO	0	-0.002	-0.003	6.182	0.551	0.551	0.000	0.000	0.000	0.000
5	A	26	PHE	0	-0.015	-0.031	8.124	0.400	0.400	0.000	0.000	0.000	0.000
6	A	27	SER	0	0.069	0.030	9.431	0.086	0.086	0.000	0.000	0.000	0.000
7	A	28	GLN	0	0.047	0.012	11.898	0.081	0.081	0.000	0.000	0.000	0.000
8	A	29	ARG	1	0.788	0.872	8.327	0.340	0.340	0.000	0.000	0.000	0.000
9	A	30	LEU	0	-0.001	0.001	12.104	0.096	0.096	0.000	0.000	0.000	0.000
10	A	31	PHE	0	-0.026	-0.029	13.951	0.068	0.068	0.000	0.000	0.000	0.000
11	A	32	MET	0	0.009	0.026	16.835	0.043	0.043	0.000	0.000	0.000	0.000
12	A	33	VAL	0	0.014	0.010	15.027	0.046	0.046	0.000	0.000	0.000	0.000
13	A	34	LEU	0	-0.026	-0.018	17.284	0.038	0.038	0.000	0.000	0.000	0.000
14	A	35	TRP	0	0.043	0.002	19.844	0.039	0.039	0.000	0.000	0.000	0.000
15	A	36	LEU	0	-0.004	0.008	20.267	0.022	0.022	0.000	0.000	0.000	0.000
16	A	37	LYS	1	0.682	0.831	20.428	0.114	0.114	0.000	0.000	0.000	0.000
17	A	38	GLY	0	0.007	0.004	23.447	0.016	0.016	0.000	0.000	0.000	0.000
18	A	39	VAL	0	-0.107	-0.050	22.481	0.007	0.007	0.000	0.000	0.000	0.000
19	A	40	THR	0	0.017	0.014	22.936	-0.026	-0.026	0.000	0.000	0.000	0.000
20	A	41	PHE	0	-0.044	-0.017	18.532	-0.013	-0.013	0.000	0.000	0.000	0.000
21	A	42	ASN	0	-0.022	-0.010	24.769	0.028	0.028	0.000	0.000	0.000	0.000
22	A	43	VAL	0	0.045	0.020	26.218	-0.023	-0.023	0.000	0.000	0.000	0.000
23	A	44	THR	0	-0.020	-0.033	27.366	0.015	0.015	0.000	0.000	0.000	0.000
24	A	45	THR	0	0.043	0.004	26.863	-0.020	-0.020	0.000	0.000	0.000	0.000
25	A	46	VAL	0	0.020	0.014	26.440	-0.021	-0.021	0.000	0.000	0.000	0.000
26	A	47	ASP	-1	-0.843	-0.903	25.186	-0.269	-0.269	0.000	0.000	0.000	0.000
27	A	48	THR	0	0.023	0.009	21.682	-0.037	-0.037	0.000	0.000	0.000	0.000
28	A	49	LYS	1	0.974	1.009	21.511	0.231	0.231	0.000	0.000	0.000	0.000
29	A	50	ARG	1	1.004	1.015	22.020	0.228	0.228	0.000	0.000	0.000	0.000
30	A	51	ARG	1	0.913	0.967	18.036	0.419	0.419	0.000	0.000	0.000	0.000
31	A	52	THR	0	0.001	-0.013	17.518	-0.080	-0.080	0.000	0.000	0.000	0.000
32	A	53	GLU	-1	-0.888	-0.947	17.319	-0.438	-0.438	0.000	0.000	0.000	0.000
33	A	54	THR	0	-0.086	-0.056	16.909	-0.024	-0.024	0.000	0.000	0.000	0.000
34	A	55	VAL	0	-0.002	-0.014	12.291	-0.049	-0.049	0.000	0.000	0.000	0.000
35	A	56	GLN	0	0.027	0.016	12.855	-0.133	-0.133	0.000	0.000	0.000	0.000
36	A	57	LYS	1	0.914	0.964	13.818	0.390	0.390	0.000	0.000	0.000	0.000
37	A	58	LEU	0	-0.063	-0.035	11.974	0.008	0.008	0.000	0.000	0.000	0.000
38	A	60	PRO	0	0.038	0.024	9.721	-0.029	-0.029	0.000	0.000	0.000	0.000
39	A	61	GLY	0	-0.029	-0.014	7.747	0.130	0.130	0.000	0.000	0.000	0.000
40	A	62	GLY	0	0.029	0.020	8.750	0.030	0.030	0.000	0.000	0.000	0.000
41	A	63	GLN	0	-0.026	-0.033	8.474	-0.425	-0.425	0.000	0.000	0.000	0.000
42	A	64	LEU	0	0.023	0.021	9.961	-0.051	-0.051	0.000	0.000	0.000	0.000
43	A	65	PRO	0	-0.061	-0.018	7.180	-0.352	-0.352	0.000	0.000	0.000	0.000
44	A	66	PHE	0	0.055	0.037	3.936	0.346	0.582	0.001	-0.067	-0.171	0.000
45	A	67	LEU	0	-0.004	-0.001	7.238	0.310	0.310	0.000	0.000	0.000	0.000
46	A	68	LEU	0	-0.004	0.015	7.393	-0.022	-0.022	0.000	0.000	0.000	0.000
47	A	69	TYR	0	0.000	-0.008	8.271	-0.121	-0.121	0.000	0.000	0.000	0.000
48	A	70	GLY	0	-0.005	-0.011	11.145	0.052	0.052	0.000	0.000	0.000	0.000
49	A	71	THR	0	-0.024	-0.020	13.016	-0.044	-0.044	0.000	0.000	0.000	0.000
50	A	72	GLU	-1	-0.891	-0.920	5.785	1.092	1.092	0.000	0.000	0.000	0.000
51	A	73	VAL	0	0.030	0.003	9.238	-0.182	-0.182	0.000	0.000	0.000	0.000
52	A	74	HIS	0	-0.019	-0.018	8.897	0.059	0.059	0.000	0.000	0.000	0.000
53	A	75	THR	0	-0.016	0.002	7.478	-0.198	-0.198	0.000	0.000	0.000	0.000
54	A	76	ASP	-1	-0.762	-0.867	5.088	-0.603	-0.562	-0.001	-0.005	-0.035	0.000
55	A	77	THR	0	0.004	0.028	5.234	-0.143	-0.143	0.000	0.000	0.000	0.000
56	A	78	ASN	0	0.033	0.009	5.526	-0.285	-0.285	0.000	0.000	0.000	0.000
57	A	79	LYS	1	1.021	1.002	7.949	-0.318	-0.318	0.000	0.000	0.000	0.000
58	A	80	ILE	0	-0.012	0.006	10.088	0.059	0.059	0.000	0.000	0.000	0.000
59	A	81	GLU	-1	-0.770	-0.857	11.493	-0.171	-0.171	0.000	0.000	0.000	0.000
60	A	82	GLU	-1	-0.900	-0.961	10.199	0.336	0.336	0.000	0.000	0.000	0.000
61	A	83	PHE	0	-0.032	-0.019	14.074	0.020	0.020	0.000	0.000	0.000	0.000
62	A	84	LEU	0	0.011	-0.009	15.852	0.015	0.015	0.000	0.000	0.000	0.000
63	A	85	GLU	-1	-0.741	-0.857	17.047	-0.035	-0.035	0.000	0.000	0.000	0.000
64	A	86	ALA	0	-0.054	-0.018	18.455	0.016	0.016	0.000	0.000	0.000	0.000
65	A	87	VAL	0	-0.032	-0.023	19.973	0.008	0.008	0.000	0.000	0.000	0.000
66	A	88	LEU	0	-0.034	0.000	21.136	-0.002	-0.002	0.000	0.000	0.000	0.000
67	A	89	CYS	0	-0.027	-0.002	23.117	-0.003	-0.003	0.000	0.000	0.000	0.000
68	A	90	PRO	0	0.026	0.024	25.098	-0.003	-0.003	0.000	0.000	0.000	0.000
69	A	91	PRO	0	-0.026	-0.033	28.548	0.006	0.006	0.000	0.000	0.000	0.000
70	A	92	ARG	1	0.902	0.953	28.795	0.064	0.064	0.000	0.000	0.000	0.000
71	A	93	TYR	0	0.033	0.022	25.124	-0.007	-0.007	0.000	0.000	0.000	0.000
72	A	94	PRO	0	0.050	0.043	25.041	0.015	0.015	0.000	0.000	0.000	0.000
73	A	95	LYS	1	0.920	0.952	23.330	-0.017	-0.017	0.000	0.000	0.000	0.000
74	A	96	LEU	0	0.035	0.012	19.684	-0.004	-0.004	0.000	0.000	0.000	0.000
75	A	97	ALA	0	-0.039	-0.011	19.592	-0.003	-0.003	0.000	0.000	0.000	0.000
76	A	98	ALA	0	-0.008	0.000	20.106	-0.004	-0.004	0.000	0.000	0.000	0.000
77	A	99	LEU	0	-0.062	-0.037	22.051	0.017	0.017	0.000	0.000	0.000	0.000
78	A	100	ASN	0	0.001	-0.009	24.615	0.018	0.018	0.000	0.000	0.000	0.000
79	A	101	PRO	0	-0.006	-0.013	21.460	0.002	0.002	0.000	0.000	0.000	0.000
80	A	102	GLU	-1	-0.858	-0.940	20.500	0.110	0.110	0.000	0.000	0.000	0.000
81	A	103	SER	0	-0.012	-0.030	21.042	-0.003	-0.003	0.000	0.000	0.000	0.000
82	A	104	ASN	0	-0.053	-0.024	16.520	-0.035	-0.035	0.000	0.000	0.000	0.000
83	A	105	THR	0	-0.062	-0.046	15.707	0.030	0.030	0.000	0.000	0.000	0.000
84	A	106	ALA	0	0.025	0.033	17.400	0.005	0.005	0.000	0.000	0.000	0.000
85	A	107	GLY	0	0.035	0.004	18.102	-0.022	-0.022	0.000	0.000	0.000	0.000
86	A	108	LEU	0	-0.013	0.004	12.147	-0.030	-0.030	0.000	0.000	0.000	0.000
87	A	109	ASP	-1	-0.842	-0.914	13.171	0.122	0.122	0.000	0.000	0.000	0.000
88	A	110	ILE	0	-0.012	0.005	15.243	-0.015	-0.015	0.000	0.000	0.000	0.000
89	A	111	PHE	0	0.042	0.015	9.704	0.016	0.016	0.000	0.000	0.000	0.000
90	A	112	ALA	0	0.034	0.038	12.175	-0.036	-0.036	0.000	0.000	0.000	0.000
91	A	113	LYS	1	0.830	0.901	13.045	-0.144	-0.144	0.000	0.000	0.000	0.000
92	A	114	PHE	0	0.038	0.012	13.796	0.005	0.005	0.000	0.000	0.000	0.000
93	A	115	SER	0	0.010	0.000	11.779	-0.051	-0.051	0.000	0.000	0.000	0.000
94	A	116	ALA	0	-0.032	-0.023	14.064	-0.004	-0.004	0.000	0.000	0.000	0.000
95	A	117	TYR	0	-0.081	-0.077	16.540	-0.007	-0.007	0.000	0.000	0.000	0.000
96	A	118	ILE	0	0.008	0.006	15.850	0.006	0.006	0.000	0.000	0.000	0.000
97	A	119	LYS	1	0.837	0.924	11.185	0.108	0.108	0.000	0.000	0.000	0.000
98	A	120	ASN	0	-0.054	-0.016	17.355	0.024	0.024	0.000	0.000	0.000	0.000
99	A	121	SER	0	0.042	0.016	20.729	-0.009	-0.009	0.000	0.000	0.000	0.000
100	A	122	ASN	0	0.014	0.006	23.716	-0.002	-0.002	0.000	0.000	0.000	0.000
101	A	123	PRO	0	0.055	0.018	26.217	0.005	0.005	0.000	0.000	0.000	0.000
102	A	124	ALA	0	-0.008	0.003	28.628	0.002	0.002	0.000	0.000	0.000	0.000
103	A	125	LEU	0	-0.020	-0.013	23.487	0.008	0.008	0.000	0.000	0.000	0.000
104	A	126	ASN	0	0.013	0.007	24.895	-0.005	-0.005	0.000	0.000	0.000	0.000
105	A	127	ASP	-1	-0.773	-0.872	25.707	-0.016	-0.016	0.000	0.000	0.000	0.000
106	A	128	ASN	0	-0.062	-0.039	25.898	-0.003	-0.003	0.000	0.000	0.000	0.000
107	A	129	LEU	0	0.000	-0.003	19.876	0.009	0.009	0.000	0.000	0.000	0.000
108	A	130	GLU	-1	-0.807	-0.871	22.201	-0.061	-0.061	0.000	0.000	0.000	0.000
109	A	131	LYS	1	0.851	0.910	24.341	-0.002	-0.002	0.000	0.000	0.000	0.000
110	A	132	GLY	0	-0.058	-0.022	22.027	0.007	0.007	0.000	0.000	0.000	0.000
111	A	133	LEU	0	0.045	0.019	18.607	0.012	0.012	0.000	0.000	0.000	0.000
112	A	134	LEU	0	0.013	0.007	21.289	-0.001	-0.001	0.000	0.000	0.000	0.000
113	A	135	LYS	1	0.907	0.950	23.928	-0.052	-0.052	0.000	0.000	0.000	0.000
114	A	136	ALA	0	0.026	0.025	19.347	0.005	0.005	0.000	0.000	0.000	0.000
115	A	137	LEU	0	0.013	-0.009	21.220	-0.002	-0.002	0.000	0.000	0.000	0.000
116	A	138	LYS	1	0.835	0.922	22.906	-0.001	-0.001	0.000	0.000	0.000	0.000
117	A	139	VAL	0	-0.017	-0.016	22.635	0.001	0.001	0.000	0.000	0.000	0.000
118	A	140	LEU	0	0.019	0.015	20.230	0.003	0.003	0.000	0.000	0.000	0.000
119	A	141	ASP	-1	-0.763	-0.876	23.345	-0.027	-0.027	0.000	0.000	0.000	0.000
120	A	142	ASN	0	0.003	-0.003	26.745	-0.007	-0.007	0.000	0.000	0.000	0.000
121	A	143	TYR	0	-0.003	-0.006	23.421	0.004	0.004	0.000	0.000	0.000	0.000
122	A	144	LEU	0	-0.035	-0.012	24.055	-0.003	-0.003	0.000	0.000	0.000	0.000
123	A	145	THR	0	-0.033	-0.021	27.556	-0.002	-0.002	0.000	0.000	0.000	0.000
124	A	146	SER	0	-0.015	0.005	30.052	0.002	0.002	0.000	0.000	0.000	0.000
125	A	147	PRO	0	-0.021	-0.013	30.649	-0.001	-0.001	0.000	0.000	0.000	0.000
126	A	148	LEU	0	-0.024	0.000	26.938	0.008	0.008	0.000	0.000	0.000	0.000
127	A	149	PRO	0	0.012	-0.014	29.783	-0.003	-0.003	0.000	0.000	0.000	0.000
128	A	150	GLU	-1	-0.989	-0.993	31.964	-0.009	-0.009	0.000	0.000	0.000	0.000
129	A	151	GLU	-1	-0.732	-0.855	31.976	-0.008	-0.008	0.000	0.000	0.000	0.000
130	A	152	VAL	0	-0.065	-0.001	35.367	-0.001	-0.001	0.000	0.000	0.000	0.000
131	A	153	ASP	-1	-0.931	-0.964	37.740	0.015	0.015	0.000	0.000	0.000	0.000
132	A	154	GLU	-1	-0.951	-0.972	36.527	-0.018	-0.018	0.000	0.000	0.000	0.000
133	A	155	THR	0	-0.064	-0.028	39.802	0.002	0.002	0.000	0.000	0.000	0.000
134	A	156	SER	0	-0.014	-0.013	37.981	-0.002	-0.002	0.000	0.000	0.000	0.000
135	A	157	ALA	0	-0.039	-0.017	39.529	0.000	0.000	0.000	0.000	0.000	0.000
136	A	158	GLU	-1	-0.996	-1.004	41.051	-0.027	-0.027	0.000	0.000	0.000	0.000
137	A	159	ASP	-1	-0.937	-0.958	39.788	-0.009	-0.009	0.000	0.000	0.000	0.000
138	A	160	GLU	-1	-0.977	-1.005	40.285	0.008	0.008	0.000	0.000	0.000	0.000
139	A	161	GLY	0	0.023	0.012	38.653	0.002	0.002	0.000	0.000	0.000	0.000
140	A	162	VAL	0	-0.043	-0.008	34.889	0.003	0.003	0.000	0.000	0.000	0.000
141	A	163	SER	0	-0.081	-0.046	31.617	-0.005	-0.005	0.000	0.000	0.000	0.000
142	A	164	GLN	0	-0.025	-0.055	33.601	-0.006	-0.006	0.000	0.000	0.000	0.000
143	A	165	ARG	1	0.755	0.903	25.960	-0.007	-0.007	0.000	0.000	0.000	0.000
144	A	166	LYS	1	0.871	0.943	28.892	0.054	0.054	0.000	0.000	0.000	0.000
145	A	167	PHE	0	-0.023	-0.035	23.947	-0.014	-0.014	0.000	0.000	0.000	0.000
146	A	168	LEU	0	-0.002	-0.004	19.181	0.015	0.015	0.000	0.000	0.000	0.000
147	A	169	ASP	-1	-0.704	-0.820	23.075	0.036	0.036	0.000	0.000	0.000	0.000
148	A	170	GLY	0	0.109	0.062	25.080	0.007	0.007	0.000	0.000	0.000	0.000
149	A	171	ASN	0	-0.013	-0.024	27.797	-0.015	-0.015	0.000	0.000	0.000	0.000
150	A	172	GLU	-1	-0.821	-0.909	26.614	-0.092	-0.092	0.000	0.000	0.000	0.000
151	A	173	LEU	0	-0.067	-0.007	21.827	0.002	0.002	0.000	0.000	0.000	0.000
152	A	174	THR	0	0.016	-0.009	20.801	0.010	0.010	0.000	0.000	0.000	0.000
153	A	175	LEU	0	-0.011	-0.031	15.759	-0.026	-0.026	0.000	0.000	0.000	0.000
154	A	176	ALA	0	0.007	0.019	15.853	-0.027	-0.027	0.000	0.000	0.000	0.000
155	A	177	ASP	-1	-0.704	-0.844	16.562	-0.101	-0.101	0.000	0.000	0.000	0.000
156	A	178	CYS	0	-0.047	-0.008	15.659	-0.038	-0.038	0.000	0.000	0.000	0.000
157	A	179	ASN	0	0.019	0.002	10.897	-0.171	-0.171	0.000	0.000	0.000	0.000
158	A	180	LEU	0	0.001	0.011	13.327	-0.061	-0.061	0.000	0.000	0.000	0.000
159	A	181	LEU	0	0.025	0.019	15.675	-0.027	-0.027	0.000	0.000	0.000	0.000
160	A	182	PRO	0	0.011	-0.002	13.822	-0.008	-0.008	0.000	0.000	0.000	0.000
161	A	183	LYS	1	0.819	0.904	8.455	0.418	0.418	0.000	0.000	0.000	0.000
162	A	184	LEU	0	0.016	0.004	14.267	0.015	0.015	0.000	0.000	0.000	0.000
163	A	185	HIS	1	0.916	0.965	17.811	0.323	0.323	0.000	0.000	0.000	0.000
164	A	186	ILE	0	0.012	0.000	13.198	0.012	0.012	0.000	0.000	0.000	0.000
165	A	187	VAL	0	-0.014	-0.005	15.768	0.024	0.024	0.000	0.000	0.000	0.000
166	A	188	GLN	0	0.023	0.017	17.895	0.010	0.010	0.000	0.000	0.000	0.000
167	A	189	VAL	0	-0.025	0.005	19.917	0.021	0.021	0.000	0.000	0.000	0.000
168	A	190	VAL	0	0.022	0.012	16.799	0.018	0.018	0.000	0.000	0.000	0.000
169	A	191	CYS	0	-0.046	-0.028	19.713	0.030	0.030	0.000	0.000	0.000	0.000
170	A	192	LYS	1	0.946	0.986	22.079	0.219	0.219	0.000	0.000	0.000	0.000
171	A	193	LYS	1	0.789	0.888	23.170	0.244	0.244	0.000	0.000	0.000	0.000
172	A	194	TYR	0	-0.037	-0.040	20.686	0.028	0.028	0.000	0.000	0.000	0.000
173	A	195	ARG	1	0.801	0.900	21.881	0.132	0.132	0.000	0.000	0.000	0.000
174	A	196	GLY	0	-0.002	0.025	25.610	0.015	0.015	0.000	0.000	0.000	0.000
175	A	197	PHE	0	-0.035	-0.008	23.195	0.013	0.013	0.000	0.000	0.000	0.000
176	A	198	THR	0	-0.009	-0.018	25.495	-0.014	-0.014	0.000	0.000	0.000	0.000
177	A	199	ILE	0	0.018	0.008	22.289	0.010	0.010	0.000	0.000	0.000	0.000
178	A	200	PRO	0	0.029	0.018	26.374	-0.001	-0.001	0.000	0.000	0.000	0.000
179	A	201	GLU	-1	-0.811	-0.903	29.755	-0.077	-0.077	0.000	0.000	0.000	0.000
180	A	202	ALA	0	-0.026	-0.009	32.164	0.003	0.003	0.000	0.000	0.000	0.000
181	A	203	PHE	0	-0.052	-0.016	26.051	0.009	0.009	0.000	0.000	0.000	0.000
182	A	204	ARG	1	0.941	0.932	29.278	0.049	0.049	0.000	0.000	0.000	0.000
183	A	205	GLY	0	0.045	0.034	29.107	-0.005	-0.005	0.000	0.000	0.000	0.000
184	A	206	VAL	0	0.003	-0.014	23.675	-0.008	-0.008	0.000	0.000	0.000	0.000
185	A	207	HIS	0	-0.026	-0.012	26.105	-0.018	-0.018	0.000	0.000	0.000	0.000
186	A	208	ARG	1	0.894	0.964	28.431	0.025	0.025	0.000	0.000	0.000	0.000
187	A	209	TYR	0	-0.026	-0.016	20.637	-0.014	-0.014	0.000	0.000	0.000	0.000
188	A	210	LEU	0	0.003	-0.013	21.661	-0.013	-0.013	0.000	0.000	0.000	0.000
189	A	211	SER	0	-0.038	-0.026	25.319	-0.014	-0.014	0.000	0.000	0.000	0.000
190	A	212	ASN	0	-0.047	-0.038	27.981	-0.003	-0.003	0.000	0.000	0.000	0.000
191	A	213	ALA	0	-0.006	0.003	23.125	-0.004	-0.004	0.000	0.000	0.000	0.000
192	A	214	TYR	0	-0.049	-0.041	22.274	-0.026	-0.026	0.000	0.000	0.000	0.000
193	A	215	ALA	0	-0.011	0.008	26.389	-0.005	-0.005	0.000	0.000	0.000	0.000
194	A	216	ARG	1	0.773	0.885	25.628	0.126	0.126	0.000	0.000	0.000	0.000
195	A	217	GLU	-1	-0.868	-0.935	25.773	-0.178	-0.178	0.000	0.000	0.000	0.000
196	A	218	GLU	-1	-0.810	-0.903	22.646	-0.177	-0.177	0.000	0.000	0.000	0.000
197	A	219	PHE	0	-0.009	0.002	18.813	-0.037	-0.037	0.000	0.000	0.000	0.000
198	A	220	ALA	0	0.021	-0.006	21.901	-0.031	-0.031	0.000	0.000	0.000	0.000
199	A	221	SER	0	-0.030	-0.021	24.177	-0.012	-0.012	0.000	0.000	0.000	0.000
200	A	222	THR	0	-0.098	-0.057	18.905	-0.033	-0.033	0.000	0.000	0.000	0.000
201	A	223	CYS	0	-0.057	-0.021	18.912	-0.066	-0.066	0.000	0.000	0.000	0.000
202	A	224	PRO	0	-0.040	-0.006	16.597	0.013	0.013	0.000	0.000	0.000	0.000
203	A	225	ASP	-1	-0.839	-0.931	19.833	-0.337	-0.337	0.000	0.000	0.000	0.000
204	A	226	ASP	-1	-0.873	-0.980	21.266	-0.292	-0.292	0.000	0.000	0.000	0.000
205	A	227	GLU	-1	-0.953	-0.963	21.664	-0.274	-0.274	0.000	0.000	0.000	0.000
206	A	228	GLU	-1	-0.884	-0.938	17.526	-0.591	-0.591	0.000	0.000	0.000	0.000
207	A	229	ILE	0	-0.077	-0.047	16.664	-0.059	-0.059	0.000	0.000	0.000	0.000
208	A	230	GLU	-1	-0.856	-0.937	17.627	-0.271	-0.271	0.000	0.000	0.000	0.000
209	A	231	LEU	0	0.038	0.032	19.627	0.006	0.006	0.000	0.000	0.000	0.000
210	A	232	ALA	0	-0.071	-0.010	14.140	-0.028	-0.028	0.000	0.000	0.000	0.000
211	A	233	TYR	0	-0.073	-0.074	10.791	-0.024	-0.024	0.000	0.000	0.000	0.000
212	A	234	GLU	-1	-1.035	-0.996	16.150	-0.237	-0.237	0.000	0.000	0.000	0.000

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