FMO DATABASE

FMODB ID: QVV2Y

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

Total energy (hartree)

FMO2-HF: Electronic energy	-2497009.110353
FMO2-HF: Nuclear repulsion	2412945.610365
FMO2-HF: Total energy	-84063.499989
FMO2-MP2: Total energy	-84308.701981

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.
-0.47	0.738	-0.008	-0.526	-0.673	0.002

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 : 0.017 / q_NPA : -0.008

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	-0.038	0.020	3.764	1.067	1.985	-0.011	-0.443	-0.464	0.002
4	A	25	PRO	0	-0.003	-0.003	6.380	0.362	0.362	0.000	0.000	0.000	0.000
5	A	26	PHE	0	-0.007	-0.027	8.123	0.241	0.241	0.000	0.000	0.000	0.000
6	A	27	SER	0	0.068	0.035	9.833	-0.022	-0.022	0.000	0.000	0.000	0.000
7	A	28	GLN	0	0.067	0.015	11.898	0.064	0.064	0.000	0.000	0.000	0.000
8	A	29	ARG	1	0.807	0.901	8.059	0.020	0.020	0.000	0.000	0.000	0.000
9	A	30	LEU	0	-0.005	-0.001	12.150	0.083	0.083	0.000	0.000	0.000	0.000
10	A	31	PHE	0	-0.028	-0.031	13.950	0.047	0.047	0.000	0.000	0.000	0.000
11	A	32	MET	0	0.010	0.023	16.835	0.028	0.028	0.000	0.000	0.000	0.000
12	A	33	VAL	0	0.017	0.011	14.800	0.031	0.031	0.000	0.000	0.000	0.000
13	A	34	LEU	0	-0.024	-0.017	17.383	0.025	0.025	0.000	0.000	0.000	0.000
14	A	35	TRP	0	0.029	0.000	19.843	0.020	0.020	0.000	0.000	0.000	0.000
15	A	36	LEU	0	0.003	0.008	20.288	0.011	0.011	0.000	0.000	0.000	0.000
16	A	37	LYS	1	0.687	0.839	20.296	-0.058	-0.058	0.000	0.000	0.000	0.000
17	A	38	GLY	0	0.018	0.006	23.446	0.011	0.011	0.000	0.000	0.000	0.000
18	A	39	VAL	0	-0.108	-0.049	22.454	0.002	0.002	0.000	0.000	0.000	0.000
19	A	40	THR	0	0.013	0.012	22.935	-0.013	-0.013	0.000	0.000	0.000	0.000
20	A	41	PHE	0	-0.031	-0.014	18.706	-0.007	-0.007	0.000	0.000	0.000	0.000
21	A	42	ASN	0	-0.022	-0.002	24.768	0.015	0.015	0.000	0.000	0.000	0.000
22	A	43	VAL	0	0.045	0.021	26.217	-0.017	-0.017	0.000	0.000	0.000	0.000
23	A	44	THR	0	-0.018	-0.019	27.367	0.004	0.004	0.000	0.000	0.000	0.000
24	A	45	THR	0	0.051	0.008	26.860	-0.012	-0.012	0.000	0.000	0.000	0.000
25	A	46	VAL	0	0.022	0.011	26.398	-0.016	-0.016	0.000	0.000	0.000	0.000
26	A	47	ASP	-1	-0.847	-0.923	25.045	-0.149	-0.149	0.000	0.000	0.000	0.000
27	A	48	THR	0	-0.012	-0.003	21.770	-0.020	-0.020	0.000	0.000	0.000	0.000
28	A	49	LYS	1	0.980	1.002	21.456	0.172	0.172	0.000	0.000	0.000	0.000
29	A	50	ARG	1	1.013	1.012	21.674	0.125	0.125	0.000	0.000	0.000	0.000
30	A	51	ARG	1	0.943	0.973	17.922	0.288	0.288	0.000	0.000	0.000	0.000
31	A	52	THR	0	-0.003	-0.013	17.323	-0.050	-0.050	0.000	0.000	0.000	0.000
32	A	53	GLU	-1	-0.907	-0.948	16.923	-0.296	-0.296	0.000	0.000	0.000	0.000
33	A	54	THR	0	-0.069	-0.039	16.776	-0.008	-0.008	0.000	0.000	0.000	0.000
34	A	55	VAL	0	-0.002	-0.013	12.142	-0.009	-0.009	0.000	0.000	0.000	0.000
35	A	56	GLN	0	0.038	0.019	12.544	-0.080	-0.080	0.000	0.000	0.000	0.000
36	A	57	LYS	1	0.916	0.966	13.358	0.165	0.165	0.000	0.000	0.000	0.000
37	A	58	LEU	0	-0.073	-0.038	12.060	0.029	0.029	0.000	0.000	0.000	0.000
38	A	60	PRO	0	0.041	0.028	9.359	-0.122	-0.122	0.000	0.000	0.000	0.000
39	A	61	GLY	0	-0.031	-0.015	7.593	0.062	0.062	0.000	0.000	0.000	0.000
40	A	62	GLY	0	0.032	0.023	8.586	-0.084	-0.084	0.000	0.000	0.000	0.000
41	A	63	GLN	0	-0.034	-0.043	8.162	-0.326	-0.326	0.000	0.000	0.000	0.000
42	A	64	LEU	0	0.019	0.019	9.961	0.009	0.009	0.000	0.000	0.000	0.000
43	A	65	PRO	0	-0.061	-0.017	7.163	-0.374	-0.374	0.000	0.000	0.000	0.000
44	A	66	PHE	0	0.052	0.039	3.797	0.366	0.656	0.003	-0.083	-0.209	0.000
45	A	67	LEU	0	-0.021	-0.007	7.234	0.287	0.287	0.000	0.000	0.000	0.000
46	A	68	LEU	0	0.005	0.013	7.557	-0.123	-0.123	0.000	0.000	0.000	0.000
47	A	69	TYR	0	-0.016	-0.022	8.478	0.096	0.096	0.000	0.000	0.000	0.000
48	A	70	GLY	0	-0.011	-0.019	11.144	0.062	0.062	0.000	0.000	0.000	0.000
49	A	71	THR	0	-0.052	-0.032	13.265	0.007	0.007	0.000	0.000	0.000	0.000
50	A	72	GLU	-1	-0.903	-0.932	5.688	-0.218	-0.218	0.000	0.000	0.000	0.000
51	A	73	VAL	0	0.013	-0.001	9.432	-0.053	-0.053	0.000	0.000	0.000	0.000
52	A	74	HIS	0	-0.006	-0.011	8.896	0.029	0.029	0.000	0.000	0.000	0.000
53	A	75	THR	0	-0.021	-0.009	7.340	-0.063	-0.063	0.000	0.000	0.000	0.000
54	A	76	ASP	-1	-0.769	-0.866	5.204	-0.464	-0.464	0.000	0.000	0.000	0.000
55	A	77	THR	0	0.016	0.025	5.404	-0.175	-0.175	0.000	0.000	0.000	0.000
56	A	78	ASN	0	0.054	0.024	5.525	0.163	0.163	0.000	0.000	0.000	0.000
57	A	79	LYS	1	1.030	0.999	8.046	-1.400	-1.400	0.000	0.000	0.000	0.000
58	A	80	ILE	0	-0.001	0.010	10.086	-0.054	-0.054	0.000	0.000	0.000	0.000
59	A	81	GLU	-1	-0.775	-0.884	11.489	0.052	0.052	0.000	0.000	0.000	0.000
60	A	82	GLU	-1	-0.955	-0.975	11.135	0.736	0.736	0.000	0.000	0.000	0.000
61	A	83	PHE	0	-0.047	-0.023	14.072	-0.036	-0.036	0.000	0.000	0.000	0.000
62	A	84	LEU	0	0.011	-0.012	15.870	-0.031	-0.031	0.000	0.000	0.000	0.000
63	A	85	GLU	-1	-0.749	-0.875	17.047	0.088	0.088	0.000	0.000	0.000	0.000
64	A	86	ALA	0	-0.054	-0.016	18.448	-0.011	-0.011	0.000	0.000	0.000	0.000
65	A	87	VAL	0	-0.042	-0.032	19.919	-0.014	-0.014	0.000	0.000	0.000	0.000
66	A	88	LEU	0	-0.034	0.004	21.138	-0.018	-0.018	0.000	0.000	0.000	0.000
67	A	89	CYS	0	-0.004	0.014	23.116	-0.004	-0.004	0.000	0.000	0.000	0.000
68	A	90	PRO	0	0.011	0.016	25.097	-0.009	-0.009	0.000	0.000	0.000	0.000
69	A	91	PRO	0	-0.017	-0.030	28.548	0.008	0.008	0.000	0.000	0.000	0.000
70	A	92	ARG	1	0.909	0.957	28.724	-0.043	-0.043	0.000	0.000	0.000	0.000
71	A	93	TYR	0	0.028	0.018	25.071	-0.004	-0.004	0.000	0.000	0.000	0.000
72	A	94	PRO	0	0.052	0.040	25.093	0.012	0.012	0.000	0.000	0.000	0.000
73	A	95	LYS	1	0.928	0.952	23.284	-0.092	-0.092	0.000	0.000	0.000	0.000
74	A	96	LEU	0	0.022	0.013	19.747	-0.010	-0.010	0.000	0.000	0.000	0.000
75	A	97	ALA	0	-0.038	-0.005	19.594	-0.007	-0.007	0.000	0.000	0.000	0.000
76	A	98	ALA	0	-0.009	-0.002	20.109	-0.012	-0.012	0.000	0.000	0.000	0.000
77	A	99	LEU	0	-0.062	-0.036	22.052	0.021	0.021	0.000	0.000	0.000	0.000
78	A	100	ASN	0	-0.003	0.004	24.628	0.011	0.011	0.000	0.000	0.000	0.000
79	A	101	PRO	0	0.002	-0.008	21.457	0.004	0.004	0.000	0.000	0.000	0.000
80	A	102	GLU	-1	-0.871	-0.947	20.501	0.097	0.097	0.000	0.000	0.000	0.000
81	A	103	SER	0	-0.019	-0.032	21.044	-0.014	-0.014	0.000	0.000	0.000	0.000
82	A	104	ASN	0	-0.028	-0.017	16.500	-0.030	-0.030	0.000	0.000	0.000	0.000
83	A	105	THR	0	-0.085	-0.048	15.709	0.021	0.021	0.000	0.000	0.000	0.000
84	A	106	ALA	0	0.047	0.034	17.402	-0.017	-0.017	0.000	0.000	0.000	0.000
85	A	107	GLY	0	0.025	0.004	18.104	-0.014	-0.014	0.000	0.000	0.000	0.000
86	A	108	LEU	0	-0.022	-0.004	12.433	-0.040	-0.040	0.000	0.000	0.000	0.000
87	A	109	ASP	-1	-0.873	-0.936	13.166	-0.062	-0.062	0.000	0.000	0.000	0.000
88	A	110	ILE	0	0.003	0.004	15.239	-0.039	-0.039	0.000	0.000	0.000	0.000
89	A	111	PHE	0	0.032	0.010	9.584	0.019	0.019	0.000	0.000	0.000	0.000
90	A	112	ALA	0	0.030	0.035	12.209	-0.061	-0.061	0.000	0.000	0.000	0.000
91	A	113	LYS	1	0.856	0.930	13.041	0.050	0.050	0.000	0.000	0.000	0.000
92	A	114	PHE	0	0.050	0.019	13.760	0.013	0.013	0.000	0.000	0.000	0.000
93	A	115	SER	0	0.008	-0.003	11.783	-0.059	-0.059	0.000	0.000	0.000	0.000
94	A	116	ALA	0	-0.028	-0.024	14.061	-0.002	-0.002	0.000	0.000	0.000	0.000
95	A	117	TYR	0	-0.036	-0.025	16.538	0.006	0.006	0.000	0.000	0.000	0.000
96	A	118	ILE	0	0.004	0.002	15.812	0.018	0.018	0.000	0.000	0.000	0.000
97	A	119	LYS	1	0.904	0.967	11.869	0.585	0.585	0.000	0.000	0.000	0.000
98	A	120	ASN	0	-0.053	-0.023	17.353	0.024	0.024	0.000	0.000	0.000	0.000
99	A	121	SER	0	0.022	0.004	20.727	0.003	0.003	0.000	0.000	0.000	0.000
100	A	122	ASN	0	0.028	0.018	23.714	0.018	0.018	0.000	0.000	0.000	0.000
101	A	123	PRO	0	0.047	0.020	26.215	0.001	0.001	0.000	0.000	0.000	0.000
102	A	124	ALA	0	-0.008	-0.001	28.626	0.005	0.005	0.000	0.000	0.000	0.000
103	A	125	LEU	0	-0.029	-0.015	24.026	0.008	0.008	0.000	0.000	0.000	0.000
104	A	126	ASN	0	0.021	0.010	24.892	-0.022	-0.022	0.000	0.000	0.000	0.000
105	A	127	ASP	-1	-0.846	-0.921	25.704	-0.105	-0.105	0.000	0.000	0.000	0.000
106	A	128	ASN	0	-0.095	-0.060	25.838	-0.001	-0.001	0.000	0.000	0.000	0.000
107	A	129	LEU	0	0.003	-0.003	20.028	0.007	0.007	0.000	0.000	0.000	0.000
108	A	130	GLU	-1	-0.849	-0.914	22.198	-0.137	-0.137	0.000	0.000	0.000	0.000
109	A	131	LYS	1	0.942	0.967	24.337	0.076	0.076	0.000	0.000	0.000	0.000
110	A	132	GLY	0	-0.054	-0.019	22.024	0.011	0.011	0.000	0.000	0.000	0.000
111	A	133	LEU	0	0.048	0.021	18.649	0.010	0.010	0.000	0.000	0.000	0.000
112	A	134	LEU	0	0.014	0.007	21.285	0.008	0.008	0.000	0.000	0.000	0.000
113	A	135	LYS	1	0.912	0.953	23.745	0.055	0.055	0.000	0.000	0.000	0.000
114	A	136	ALA	0	0.026	0.018	19.381	0.012	0.012	0.000	0.000	0.000	0.000
115	A	137	LEU	0	0.012	-0.004	21.076	0.007	0.007	0.000	0.000	0.000	0.000
116	A	138	LYS	1	0.849	0.949	22.901	0.050	0.050	0.000	0.000	0.000	0.000
117	A	139	VAL	0	-0.005	-0.015	22.788	0.007	0.007	0.000	0.000	0.000	0.000
118	A	140	LEU	0	0.019	0.018	20.235	0.009	0.009	0.000	0.000	0.000	0.000
119	A	141	ASP	-1	-0.799	-0.913	23.340	-0.048	-0.048	0.000	0.000	0.000	0.000
120	A	142	ASN	0	-0.001	-0.015	26.740	0.000	0.000	0.000	0.000	0.000	0.000
121	A	143	TYR	0	0.004	-0.003	23.627	0.005	0.005	0.000	0.000	0.000	0.000
122	A	144	LEU	0	-0.034	-0.011	24.046	0.003	0.003	0.000	0.000	0.000	0.000
123	A	145	THR	0	-0.062	-0.022	27.557	0.001	0.001	0.000	0.000	0.000	0.000
124	A	146	SER	0	-0.002	0.017	30.161	0.002	0.002	0.000	0.000	0.000	0.000
125	A	147	PRO	0	-0.010	-0.006	30.651	0.001	0.001	0.000	0.000	0.000	0.000
126	A	148	LEU	0	-0.038	-0.010	26.972	0.006	0.006	0.000	0.000	0.000	0.000
127	A	149	PRO	0	0.004	-0.018	29.742	-0.003	-0.003	0.000	0.000	0.000	0.000
128	A	150	GLU	-1	-1.009	-1.005	31.969	0.015	0.015	0.000	0.000	0.000	0.000
129	A	151	GLU	-1	-0.663	-0.815	32.139	-0.001	-0.001	0.000	0.000	0.000	0.000
130	A	152	VAL	0	-0.079	-0.012	35.369	-0.003	-0.003	0.000	0.000	0.000	0.000
131	A	153	ASP	-1	-0.947	-0.973	37.741	0.021	0.021	0.000	0.000	0.000	0.000
132	A	154	GLU	-1	-0.984	-0.989	36.233	0.002	0.002	0.000	0.000	0.000	0.000
133	A	155	THR	0	-0.065	-0.033	39.803	0.000	0.000	0.000	0.000	0.000	0.000
134	A	156	SER	0	-0.012	-0.015	38.066	-0.001	-0.001	0.000	0.000	0.000	0.000
135	A	157	ALA	0	-0.046	-0.019	39.532	0.000	0.000	0.000	0.000	0.000	0.000
136	A	158	GLU	-1	-0.992	-0.997	41.050	-0.029	-0.029	0.000	0.000	0.000	0.000
137	A	159	ASP	-1	-0.941	-0.966	39.755	-0.021	-0.021	0.000	0.000	0.000	0.000
138	A	160	GLU	-1	-0.965	-0.994	40.287	0.002	0.002	0.000	0.000	0.000	0.000
139	A	161	GLY	0	0.018	0.008	38.656	0.000	0.000	0.000	0.000	0.000	0.000
140	A	162	VAL	0	-0.054	-0.018	34.778	0.000	0.000	0.000	0.000	0.000	0.000
141	A	163	SER	0	-0.089	-0.056	31.749	-0.002	-0.002	0.000	0.000	0.000	0.000
142	A	164	GLN	0	-0.031	-0.035	33.603	-0.009	-0.009	0.000	0.000	0.000	0.000
143	A	165	ARG	1	0.747	0.901	25.892	-0.004	-0.004	0.000	0.000	0.000	0.000
144	A	166	LYS	1	0.877	0.935	28.876	0.028	0.028	0.000	0.000	0.000	0.000
145	A	167	PHE	0	-0.019	-0.031	23.945	-0.015	-0.015	0.000	0.000	0.000	0.000
146	A	168	LEU	0	-0.002	-0.005	19.208	0.008	0.008	0.000	0.000	0.000	0.000
147	A	169	ASP	-1	-0.693	-0.837	23.137	0.065	0.065	0.000	0.000	0.000	0.000
148	A	170	GLY	0	0.095	0.058	25.082	0.008	0.008	0.000	0.000	0.000	0.000
149	A	171	ASN	0	0.014	-0.004	27.798	-0.015	-0.015	0.000	0.000	0.000	0.000
150	A	172	GLU	-1	-0.936	-0.963	26.735	-0.017	-0.017	0.000	0.000	0.000	0.000
151	A	173	LEU	0	-0.060	-0.017	21.835	0.001	0.001	0.000	0.000	0.000	0.000
152	A	174	THR	0	0.017	-0.003	20.842	0.015	0.015	0.000	0.000	0.000	0.000
153	A	175	LEU	0	-0.018	-0.035	15.779	-0.023	-0.023	0.000	0.000	0.000	0.000
154	A	176	ALA	0	0.009	0.021	15.854	-0.019	-0.019	0.000	0.000	0.000	0.000
155	A	177	ASP	-1	-0.696	-0.843	16.563	-0.068	-0.068	0.000	0.000	0.000	0.000
156	A	178	CYS	0	-0.043	-0.002	15.579	-0.040	-0.040	0.000	0.000	0.000	0.000
157	A	179	ASN	0	0.032	0.012	10.741	-0.141	-0.141	0.000	0.000	0.000	0.000
158	A	180	LEU	0	-0.003	0.006	13.328	-0.079	-0.079	0.000	0.000	0.000	0.000
159	A	181	LEU	0	0.022	0.014	15.677	-0.044	-0.044	0.000	0.000	0.000	0.000
160	A	182	PRO	0	0.001	-0.002	13.828	-0.023	-0.023	0.000	0.000	0.000	0.000
161	A	183	LYS	1	0.805	0.893	8.317	0.389	0.389	0.000	0.000	0.000	0.000
162	A	184	LEU	0	0.019	0.004	14.261	-0.008	-0.008	0.000	0.000	0.000	0.000
163	A	185	HIS	1	0.936	0.977	17.805	0.286	0.286	0.000	0.000	0.000	0.000
164	A	186	ILE	0	0.020	0.007	13.161	0.007	0.007	0.000	0.000	0.000	0.000
165	A	187	VAL	0	-0.016	-0.009	15.724	0.012	0.012	0.000	0.000	0.000	0.000
166	A	188	GLN	0	0.027	0.044	17.889	0.015	0.015	0.000	0.000	0.000	0.000
167	A	189	VAL	0	0.013	0.019	19.955	0.018	0.018	0.000	0.000	0.000	0.000
168	A	190	VAL	0	0.036	0.019	16.772	0.018	0.018	0.000	0.000	0.000	0.000
169	A	191	CYS	0	-0.054	-0.026	19.683	0.021	0.021	0.000	0.000	0.000	0.000
170	A	192	LYS	1	0.976	0.996	22.074	0.196	0.196	0.000	0.000	0.000	0.000
171	A	193	LYS	1	0.898	0.954	23.105	0.248	0.248	0.000	0.000	0.000	0.000
172	A	194	TYR	0	-0.030	-0.021	20.457	0.022	0.022	0.000	0.000	0.000	0.000
173	A	195	ARG	1	0.834	0.925	21.868	0.244	0.244	0.000	0.000	0.000	0.000
174	A	196	GLY	0	-0.014	0.020	25.606	0.016	0.016	0.000	0.000	0.000	0.000
175	A	197	PHE	0	-0.032	-0.006	23.432	0.013	0.013	0.000	0.000	0.000	0.000
176	A	198	THR	0	-0.015	-0.024	25.490	-0.013	-0.013	0.000	0.000	0.000	0.000
177	A	199	ILE	0	0.025	0.014	22.295	0.005	0.005	0.000	0.000	0.000	0.000
178	A	200	PRO	0	0.025	0.022	26.368	0.005	0.005	0.000	0.000	0.000	0.000
179	A	201	GLU	-1	-0.849	-0.937	29.749	-0.095	-0.095	0.000	0.000	0.000	0.000
180	A	202	ALA	0	-0.031	-0.021	32.158	0.005	0.005	0.000	0.000	0.000	0.000
181	A	203	PHE	0	-0.066	-0.021	26.204	0.009	0.009	0.000	0.000	0.000	0.000
182	A	204	ARG	1	1.001	0.987	29.272	0.060	0.060	0.000	0.000	0.000	0.000
183	A	205	GLY	0	0.040	0.029	29.106	0.000	0.000	0.000	0.000	0.000	0.000
184	A	206	VAL	0	0.003	-0.011	23.653	-0.003	-0.003	0.000	0.000	0.000	0.000
185	A	207	HIS	0	-0.039	-0.026	26.099	-0.008	-0.008	0.000	0.000	0.000	0.000
186	A	208	ARG	1	0.952	0.968	28.425	0.034	0.034	0.000	0.000	0.000	0.000
187	A	209	TYR	0	-0.052	-0.033	20.606	-0.010	-0.010	0.000	0.000	0.000	0.000
188	A	210	LEU	0	0.001	-0.017	21.709	-0.005	-0.005	0.000	0.000	0.000	0.000
189	A	211	SER	0	-0.027	-0.004	25.312	-0.007	-0.007	0.000	0.000	0.000	0.000
190	A	212	ASN	0	-0.034	-0.019	27.894	0.000	0.000	0.000	0.000	0.000	0.000
191	A	213	ALA	0	-0.010	-0.002	23.154	0.002	0.002	0.000	0.000	0.000	0.000
192	A	214	TYR	0	-0.074	-0.085	22.366	-0.016	-0.016	0.000	0.000	0.000	0.000
193	A	215	ALA	0	-0.005	0.011	26.390	-0.003	-0.003	0.000	0.000	0.000	0.000
194	A	216	ARG	1	0.833	0.924	25.577	0.066	0.066	0.000	0.000	0.000	0.000
195	A	217	GLU	-1	-0.874	-0.946	25.773	-0.100	-0.100	0.000	0.000	0.000	0.000
196	A	218	GLU	-1	-0.795	-0.892	22.588	-0.091	-0.091	0.000	0.000	0.000	0.000
197	A	219	PHE	0	-0.006	0.008	18.964	-0.023	-0.023	0.000	0.000	0.000	0.000
198	A	220	ALA	0	0.016	-0.007	21.901	-0.027	-0.027	0.000	0.000	0.000	0.000
199	A	221	SER	0	-0.021	-0.018	24.177	-0.015	-0.015	0.000	0.000	0.000	0.000
200	A	222	THR	0	-0.109	-0.065	18.871	-0.022	-0.022	0.000	0.000	0.000	0.000
201	A	223	CYS	0	-0.044	-0.019	18.912	-0.055	-0.055	0.000	0.000	0.000	0.000
202	A	224	PRO	0	-0.069	-0.013	16.675	0.014	0.014	0.000	0.000	0.000	0.000
203	A	225	ASP	-1	-0.864	-0.950	19.833	-0.288	-0.288	0.000	0.000	0.000	0.000
204	A	226	ASP	-1	-0.928	-0.978	21.261	-0.282	-0.282	0.000	0.000	0.000	0.000
205	A	227	GLU	-1	-0.918	-0.948	21.658	-0.264	-0.264	0.000	0.000	0.000	0.000
206	A	228	GLU	-1	-0.931	-0.962	17.884	-0.470	-0.470	0.000	0.000	0.000	0.000
207	A	229	ILE	0	-0.080	-0.044	16.814	-0.069	-0.069	0.000	0.000	0.000	0.000
208	A	230	GLU	-1	-0.908	-0.989	17.622	-0.312	-0.312	0.000	0.000	0.000	0.000
209	A	231	LEU	0	0.004	0.004	19.622	-0.008	-0.008	0.000	0.000	0.000	0.000
210	A	232	ALA	0	-0.074	-0.013	14.102	-0.036	-0.036	0.000	0.000	0.000	0.000
211	A	233	TYR	0	-0.098	-0.089	10.822	-0.051	-0.051	0.000	0.000	0.000	0.000
212	A	234	GLU	-1	-0.993	-0.972	16.146	-0.308	-0.308	0.000	0.000	0.000	0.000

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