FMO DATABASE

FMODB ID: VKKZ1

Calculation Name: 5D19-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5D19

Chain ID: A

ChEMBL ID:

UniProt ID: O07229

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	202
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2137697.676908
FMO2-HF: Nuclear repulsion	2058572.999513
FMO2-HF: Total energy	-79124.677395
FMO2-MP2: Total energy	-79356.145127

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:12:GLY)

Summations of interaction energy for fragment #1(A:12: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.
-5.344	-1.232	0.178	-1.821	-2.468	0.008

Interaction energy analysis for fragmet #1(A:12:GLY)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.007 / q_NPA : -0.010

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	14	ARG	1	0.975	1.001	3.274	-6.615	-3.824	0.103	-1.379	-1.515	0.008
4	A	15	SER	0	0.021	0.006	2.896	-1.491	-0.738	0.034	-0.238	-0.549	0.000
5	A	16	ARG	1	0.944	1.016	4.387	2.671	2.928	-0.001	-0.089	-0.167	0.000
6	A	17	GLU	-1	-0.792	-0.902	6.163	0.097	0.097	0.000	0.000	0.000	0.000
7	A	18	SER	0	-0.052	-0.035	7.510	0.143	0.143	0.000	0.000	0.000	0.000
8	A	19	ILE	0	0.026	0.001	8.049	0.126	0.126	0.000	0.000	0.000	0.000
9	A	20	LEU	0	-0.020	0.018	10.505	0.132	0.132	0.000	0.000	0.000	0.000
10	A	21	ASP	-1	-0.774	-0.866	12.278	-0.111	-0.111	0.000	0.000	0.000	0.000
11	A	22	ALA	0	-0.044	-0.023	13.421	0.052	0.052	0.000	0.000	0.000	0.000
12	A	23	THR	0	-0.039	-0.066	14.195	0.033	0.033	0.000	0.000	0.000	0.000
13	A	24	GLU	-1	-0.911	-0.966	16.485	-0.121	-0.121	0.000	0.000	0.000	0.000
14	A	25	ARG	1	0.939	0.965	18.055	0.151	0.151	0.000	0.000	0.000	0.000
15	A	26	LEU	0	-0.082	-0.040	18.759	0.023	0.023	0.000	0.000	0.000	0.000
16	A	27	MET	0	-0.001	0.023	20.399	0.011	0.011	0.000	0.000	0.000	0.000
17	A	28	ALA	0	0.040	0.037	22.787	0.013	0.013	0.000	0.000	0.000	0.000
18	A	29	THR	0	-0.063	-0.025	24.269	0.012	0.012	0.000	0.000	0.000	0.000
19	A	30	LYS	1	0.934	0.956	22.919	0.159	0.159	0.000	0.000	0.000	0.000
20	A	31	GLY	0	0.045	0.028	25.734	-0.003	-0.003	0.000	0.000	0.000	0.000
21	A	32	TYR	0	0.016	0.004	22.900	-0.014	-0.014	0.000	0.000	0.000	0.000
22	A	33	ALA	0	0.008	-0.003	24.629	-0.013	-0.013	0.000	0.000	0.000	0.000
23	A	34	ALA	0	-0.049	-0.021	26.596	-0.004	-0.004	0.000	0.000	0.000	0.000
24	A	35	THR	0	0.015	0.020	20.747	-0.004	-0.004	0.000	0.000	0.000	0.000
25	A	36	SER	0	-0.032	-0.055	21.888	-0.005	-0.005	0.000	0.000	0.000	0.000
26	A	37	ILE	0	0.023	-0.015	14.932	-0.010	-0.010	0.000	0.000	0.000	0.000
27	A	38	SER	0	-0.013	-0.010	17.703	-0.027	-0.027	0.000	0.000	0.000	0.000
28	A	39	ASP	-1	-0.804	-0.870	19.597	-0.193	-0.193	0.000	0.000	0.000	0.000
29	A	40	ILE	0	0.000	-0.011	14.445	0.001	0.001	0.000	0.000	0.000	0.000
30	A	41	ARG	1	0.949	0.982	14.992	0.241	0.241	0.000	0.000	0.000	0.000
31	A	42	ASP	-1	-0.937	-0.965	15.801	-0.202	-0.202	0.000	0.000	0.000	0.000
32	A	43	ALA	0	-0.063	-0.015	16.646	0.018	0.018	0.000	0.000	0.000	0.000
33	A	44	CYS	0	-0.060	-0.023	11.269	-0.010	-0.010	0.000	0.000	0.000	0.000
34	A	45	GLY	0	0.025	0.023	11.960	-0.023	-0.023	0.000	0.000	0.000	0.000
35	A	46	LEU	0	-0.014	-0.019	7.046	-0.040	-0.040	0.000	0.000	0.000	0.000
36	A	47	ALA	0	0.013	0.007	11.646	0.063	0.063	0.000	0.000	0.000	0.000
37	A	48	PRO	0	0.082	0.069	12.248	-0.091	-0.091	0.000	0.000	0.000	0.000
38	A	49	SER	0	0.013	-0.011	13.096	-0.038	-0.038	0.000	0.000	0.000	0.000
39	A	50	SER	0	-0.076	-0.069	8.288	-0.016	-0.016	0.000	0.000	0.000	0.000
40	A	51	ILE	0	0.055	0.023	8.125	-0.235	-0.235	0.000	0.000	0.000	0.000
41	A	52	TYR	0	-0.042	-0.038	10.210	-0.043	-0.043	0.000	0.000	0.000	0.000
42	A	53	TRP	0	-0.010	0.002	7.880	0.011	0.011	0.000	0.000	0.000	0.000
43	A	54	HIS	0	-0.063	-0.018	3.162	-0.511	-0.200	0.042	-0.115	-0.237	0.000
44	A	55	PHE	0	-0.002	-0.016	7.613	0.029	0.029	0.000	0.000	0.000	0.000
45	A	56	GLY	0	0.053	0.041	11.276	0.072	0.072	0.000	0.000	0.000	0.000
46	A	57	SER	0	-0.019	-0.020	14.008	0.055	0.055	0.000	0.000	0.000	0.000
47	A	58	LYS	1	0.930	0.975	15.406	0.161	0.161	0.000	0.000	0.000	0.000
48	A	59	GLU	-1	-0.873	-0.949	17.383	-0.231	-0.231	0.000	0.000	0.000	0.000
49	A	60	GLY	0	0.026	0.014	15.333	0.008	0.008	0.000	0.000	0.000	0.000
50	A	61	VAL	0	-0.041	-0.013	12.644	-0.035	-0.035	0.000	0.000	0.000	0.000
51	A	62	LEU	0	0.011	-0.007	14.360	0.001	0.001	0.000	0.000	0.000	0.000
52	A	63	ALA	0	0.006	0.009	16.679	0.024	0.024	0.000	0.000	0.000	0.000
53	A	64	ALA	0	0.023	0.010	12.223	0.023	0.023	0.000	0.000	0.000	0.000
54	A	65	MET	0	-0.036	0.011	14.340	0.031	0.031	0.000	0.000	0.000	0.000
55	A	66	MET	0	0.033	0.027	15.634	0.049	0.049	0.000	0.000	0.000	0.000
56	A	67	GLU	-1	-0.798	-0.892	15.959	-0.209	-0.209	0.000	0.000	0.000	0.000
57	A	68	ARG	1	0.770	0.873	11.937	0.289	0.289	0.000	0.000	0.000	0.000
58	A	69	GLY	0	-0.023	-0.027	15.968	0.043	0.043	0.000	0.000	0.000	0.000
59	A	70	ALA	0	-0.001	-0.001	19.172	0.025	0.025	0.000	0.000	0.000	0.000
60	A	71	GLN	0	-0.021	-0.022	15.668	0.018	0.018	0.000	0.000	0.000	0.000
61	A	72	ARG	1	0.942	0.968	15.468	0.098	0.098	0.000	0.000	0.000	0.000
62	A	73	PHE	0	0.017	0.025	20.478	0.014	0.014	0.000	0.000	0.000	0.000
63	A	74	PHE	0	0.012	-0.027	23.101	0.010	0.010	0.000	0.000	0.000	0.000
64	A	75	ALA	0	0.001	0.010	21.418	0.007	0.007	0.000	0.000	0.000	0.000
65	A	76	ALA	0	-0.008	0.011	23.512	0.010	0.010	0.000	0.000	0.000	0.000
66	A	77	ILE	0	-0.034	0.004	26.050	0.003	0.003	0.000	0.000	0.000	0.000
67	A	78	PRO	0	0.059	0.061	28.035	-0.002	-0.002	0.000	0.000	0.000	0.000
68	A	79	THR	0	0.016	-0.018	28.504	-0.006	-0.006	0.000	0.000	0.000	0.000
69	A	80	TRP	0	0.042	0.006	31.098	0.003	0.003	0.000	0.000	0.000	0.000
70	A	81	ASP	-1	-0.958	-0.997	33.291	0.010	0.010	0.000	0.000	0.000	0.000
71	A	82	GLU	-1	-0.934	-0.963	27.893	0.025	0.025	0.000	0.000	0.000	0.000
72	A	83	ALA	0	-0.052	-0.002	32.626	0.002	0.002	0.000	0.000	0.000	0.000
73	A	84	HIS	0	0.035	0.012	33.832	0.000	0.000	0.000	0.000	0.000	0.000
74	A	85	GLY	0	-0.015	-0.013	37.449	-0.003	-0.003	0.000	0.000	0.000	0.000
75	A	86	PRO	0	0.012	0.019	40.917	0.001	0.001	0.000	0.000	0.000	0.000
76	A	87	VAL	0	0.042	-0.004	42.004	-0.001	-0.001	0.000	0.000	0.000	0.000
77	A	88	GLU	-1	-0.907	-0.946	43.222	0.006	0.006	0.000	0.000	0.000	0.000
78	A	89	GLN	0	0.015	-0.004	43.154	0.000	0.000	0.000	0.000	0.000	0.000
79	A	90	ARG	1	0.889	0.964	37.989	-0.013	-0.013	0.000	0.000	0.000	0.000
80	A	91	SER	0	0.060	0.012	38.224	0.000	0.000	0.000	0.000	0.000	0.000
81	A	92	GLU	-1	-0.996	-1.002	38.831	-0.003	-0.003	0.000	0.000	0.000	0.000
82	A	93	ARG	1	0.892	0.952	37.134	-0.008	-0.008	0.000	0.000	0.000	0.000
83	A	94	GLN	0	0.038	0.029	32.553	-0.001	-0.001	0.000	0.000	0.000	0.000
84	A	95	LEU	0	-0.034	-0.010	34.376	-0.002	-0.002	0.000	0.000	0.000	0.000
85	A	96	THR	0	0.022	0.000	36.178	-0.002	-0.002	0.000	0.000	0.000	0.000
86	A	97	GLU	-1	-0.912	-0.951	31.270	0.003	0.003	0.000	0.000	0.000	0.000
87	A	98	LEU	0	-0.039	-0.009	31.225	-0.003	-0.003	0.000	0.000	0.000	0.000
88	A	99	VAL	0	0.013	-0.001	32.709	-0.004	-0.004	0.000	0.000	0.000	0.000
89	A	100	SER	0	-0.010	0.009	32.776	-0.003	-0.003	0.000	0.000	0.000	0.000
90	A	101	LEU	0	0.003	0.003	26.926	-0.002	-0.002	0.000	0.000	0.000	0.000
91	A	102	GLN	0	-0.001	-0.020	30.194	-0.007	-0.007	0.000	0.000	0.000	0.000
92	A	103	SER	0	-0.065	-0.035	32.247	-0.002	-0.002	0.000	0.000	0.000	0.000
93	A	104	GLN	0	-0.058	-0.023	28.285	-0.004	-0.004	0.000	0.000	0.000	0.000
94	A	105	HIS	0	-0.053	-0.004	30.384	-0.001	-0.001	0.000	0.000	0.000	0.000
95	A	106	PRO	0	-0.007	0.010	25.400	-0.006	-0.006	0.000	0.000	0.000	0.000
96	A	107	ASP	-1	-0.784	-0.896	23.536	-0.124	-0.124	0.000	0.000	0.000	0.000
97	A	108	PHE	0	-0.011	-0.005	21.436	-0.011	-0.011	0.000	0.000	0.000	0.000
98	A	109	LEU	0	0.019	0.018	23.088	-0.010	-0.010	0.000	0.000	0.000	0.000
99	A	110	ARG	1	0.887	0.941	25.631	0.109	0.109	0.000	0.000	0.000	0.000
100	A	111	LEU	0	-0.016	-0.003	19.873	-0.003	-0.003	0.000	0.000	0.000	0.000
101	A	112	PHE	0	-0.024	-0.021	23.828	-0.007	-0.007	0.000	0.000	0.000	0.000
102	A	113	TYR	0	-0.033	-0.078	24.875	-0.001	-0.001	0.000	0.000	0.000	0.000
103	A	114	LEU	0	-0.032	-0.012	25.615	0.003	0.003	0.000	0.000	0.000	0.000
104	A	115	LEU	0	-0.020	-0.014	20.481	-0.003	-0.003	0.000	0.000	0.000	0.000
105	A	116	SER	0	-0.077	-0.030	24.872	0.004	0.004	0.000	0.000	0.000	0.000
106	A	117	MET	0	-0.057	-0.023	27.284	0.006	0.006	0.000	0.000	0.000	0.000
107	A	118	GLU	-1	-0.914	-0.937	25.178	-0.133	-0.133	0.000	0.000	0.000	0.000
108	A	119	ARG	1	0.903	0.953	27.496	0.096	0.096	0.000	0.000	0.000	0.000
109	A	120	SER	0	0.007	-0.005	23.078	0.001	0.001	0.000	0.000	0.000	0.000
110	A	121	GLN	0	0.011	-0.001	22.212	0.000	0.000	0.000	0.000	0.000	0.000
111	A	122	ASP	-1	-0.835	-0.931	17.694	-0.280	-0.280	0.000	0.000	0.000	0.000
112	A	123	PRO	0	0.009	-0.002	21.180	0.003	0.003	0.000	0.000	0.000	0.000
113	A	124	ALA	0	0.008	0.005	16.862	0.012	0.012	0.000	0.000	0.000	0.000
114	A	125	VAL	0	0.032	0.015	18.904	-0.006	-0.006	0.000	0.000	0.000	0.000
115	A	126	ALA	0	0.030	0.014	20.140	0.011	0.011	0.000	0.000	0.000	0.000
116	A	127	ALA	0	-0.033	-0.018	19.951	0.015	0.015	0.000	0.000	0.000	0.000
117	A	128	VAL	0	-0.014	0.002	16.882	0.015	0.015	0.000	0.000	0.000	0.000
118	A	129	VAL	0	0.033	0.022	19.809	0.016	0.016	0.000	0.000	0.000	0.000
119	A	130	ARG	1	0.933	0.969	23.080	0.110	0.110	0.000	0.000	0.000	0.000
120	A	131	ARG	1	0.844	0.906	16.732	0.212	0.212	0.000	0.000	0.000	0.000
121	A	132	VAL	0	0.029	0.014	20.758	0.015	0.015	0.000	0.000	0.000	0.000
122	A	133	ARG	1	0.878	0.937	23.161	0.084	0.084	0.000	0.000	0.000	0.000
123	A	134	ASN	0	-0.010	-0.029	25.788	0.011	0.011	0.000	0.000	0.000	0.000
124	A	135	THR	0	-0.021	0.005	23.475	0.011	0.011	0.000	0.000	0.000	0.000
125	A	136	ALA	0	0.043	0.017	25.993	0.009	0.009	0.000	0.000	0.000	0.000
126	A	137	ILE	0	0.004	0.006	28.518	0.007	0.007	0.000	0.000	0.000	0.000
127	A	138	ALA	0	-0.020	-0.006	28.508	0.006	0.006	0.000	0.000	0.000	0.000
128	A	139	ARG	1	0.801	0.888	25.964	0.026	0.026	0.000	0.000	0.000	0.000
129	A	140	PHE	0	0.038	0.017	30.634	0.004	0.004	0.000	0.000	0.000	0.000
130	A	141	ARG	1	0.961	0.985	33.558	0.031	0.031	0.000	0.000	0.000	0.000
131	A	142	ASP	-1	-0.878	-0.936	32.944	-0.004	-0.004	0.000	0.000	0.000	0.000
132	A	143	SER	0	-0.008	-0.009	34.929	0.002	0.002	0.000	0.000	0.000	0.000
133	A	144	ILE	0	-0.030	-0.021	36.912	0.002	0.002	0.000	0.000	0.000	0.000
134	A	145	THR	0	-0.008	-0.015	37.850	0.001	0.001	0.000	0.000	0.000	0.000
135	A	146	HIS	1	0.811	0.905	36.447	0.005	0.005	0.000	0.000	0.000	0.000
136	A	147	LEU	0	-0.033	-0.009	40.790	0.001	0.001	0.000	0.000	0.000	0.000
137	A	148	LEU	0	-0.025	0.002	43.375	0.000	0.000	0.000	0.000	0.000	0.000
138	A	149	PRO	0	0.025	0.017	45.651	0.001	0.001	0.000	0.000	0.000	0.000
139	A	150	SER	0	-0.003	-0.016	47.853	0.000	0.000	0.000	0.000	0.000	0.000
140	A	151	ASP	-1	-0.968	-0.973	48.918	-0.003	-0.003	0.000	0.000	0.000	0.000
141	A	152	ILE	0	-0.006	0.006	47.226	-0.001	-0.001	0.000	0.000	0.000	0.000
142	A	153	PRO	0	-0.028	-0.006	47.321	0.000	0.000	0.000	0.000	0.000	0.000
143	A	154	PRO	0	0.046	-0.017	42.642	-0.001	-0.001	0.000	0.000	0.000	0.000
144	A	155	GLY	0	-0.016	0.006	44.164	-0.001	-0.001	0.000	0.000	0.000	0.000
145	A	156	LYS	1	0.960	0.981	46.315	0.009	0.009	0.000	0.000	0.000	0.000
146	A	157	ALA	0	0.029	0.029	43.478	-0.001	-0.001	0.000	0.000	0.000	0.000
147	A	158	ASP	-1	-0.889	-0.938	40.628	-0.019	-0.019	0.000	0.000	0.000	0.000
148	A	159	LEU	0	-0.025	-0.026	41.847	-0.002	-0.002	0.000	0.000	0.000	0.000
149	A	160	VAL	0	0.081	0.052	44.100	-0.002	-0.002	0.000	0.000	0.000	0.000
150	A	161	VAL	0	0.008	-0.004	38.888	-0.001	-0.001	0.000	0.000	0.000	0.000
151	A	162	ALA	0	-0.073	-0.031	38.782	-0.002	-0.002	0.000	0.000	0.000	0.000
152	A	163	GLU	-1	-0.909	-0.942	39.477	-0.029	-0.029	0.000	0.000	0.000	0.000
153	A	164	LEU	0	0.021	0.004	41.761	-0.002	-0.002	0.000	0.000	0.000	0.000
154	A	165	THR	0	-0.042	-0.042	35.252	-0.001	-0.001	0.000	0.000	0.000	0.000
155	A	166	ALA	0	-0.028	-0.013	36.915	-0.003	-0.003	0.000	0.000	0.000	0.000
156	A	167	PHE	0	0.007	0.015	37.979	-0.003	-0.003	0.000	0.000	0.000	0.000
157	A	168	ALA	0	0.010	-0.006	37.578	-0.001	-0.001	0.000	0.000	0.000	0.000
158	A	169	VAL	0	-0.047	-0.025	32.930	-0.002	-0.002	0.000	0.000	0.000	0.000
159	A	170	ALA	0	0.003	0.008	35.090	-0.003	-0.003	0.000	0.000	0.000	0.000
160	A	171	LEU	0	0.001	-0.002	37.417	-0.002	-0.002	0.000	0.000	0.000	0.000
161	A	172	SER	0	0.005	-0.004	33.083	0.001	0.001	0.000	0.000	0.000	0.000
162	A	173	ASP	-1	-0.799	-0.853	32.131	-0.067	-0.067	0.000	0.000	0.000	0.000
163	A	174	GLY	0	-0.006	-0.002	34.291	-0.002	-0.002	0.000	0.000	0.000	0.000
164	A	175	VAL	0	-0.011	-0.008	35.787	0.001	0.001	0.000	0.000	0.000	0.000
165	A	176	TYR	0	0.008	0.003	28.530	-0.002	-0.002	0.000	0.000	0.000	0.000
166	A	177	PHE	0	-0.029	-0.035	32.589	-0.002	-0.002	0.000	0.000	0.000	0.000
167	A	178	ALA	0	0.020	0.025	35.946	0.000	0.000	0.000	0.000	0.000	0.000
168	A	179	GLY	0	0.028	0.016	36.570	0.002	0.002	0.000	0.000	0.000	0.000
169	A	180	HIS	0	-0.036	-0.016	31.807	0.000	0.000	0.000	0.000	0.000	0.000
170	A	181	LEU	0	-0.067	-0.038	35.771	-0.001	-0.001	0.000	0.000	0.000	0.000
171	A	182	GLU	-1	-0.952	-0.972	39.045	-0.038	-0.038	0.000	0.000	0.000	0.000
172	A	183	PRO	0	-0.004	0.013	37.800	0.002	0.002	0.000	0.000	0.000	0.000
173	A	184	ASP	-1	-0.934	-0.959	39.594	-0.027	-0.027	0.000	0.000	0.000	0.000
174	A	185	THR	0	-0.054	-0.036	42.972	0.002	0.002	0.000	0.000	0.000	0.000
175	A	186	THR	0	-0.052	-0.025	39.627	0.002	0.002	0.000	0.000	0.000	0.000
176	A	187	ASP	-1	-0.867	-0.941	41.327	-0.016	-0.016	0.000	0.000	0.000	0.000
177	A	188	VAL	0	0.073	0.021	35.770	0.000	0.000	0.000	0.000	0.000	0.000
178	A	189	GLU	-1	-0.842	-0.928	39.098	-0.009	-0.009	0.000	0.000	0.000	0.000
179	A	190	ARG	1	0.835	0.914	40.619	0.017	0.017	0.000	0.000	0.000	0.000
180	A	191	MET	0	0.014	0.004	40.610	0.001	0.001	0.000	0.000	0.000	0.000
181	A	192	TYR	0	0.059	0.020	34.366	0.000	0.000	0.000	0.000	0.000	0.000
182	A	193	ARG	1	0.858	0.944	40.515	0.013	0.013	0.000	0.000	0.000	0.000
183	A	194	ARG	1	0.869	0.917	43.758	0.016	0.016	0.000	0.000	0.000	0.000
184	A	195	LEU	0	0.030	0.030	38.659	0.000	0.000	0.000	0.000	0.000	0.000
185	A	196	ARG	1	0.949	0.987	41.953	0.009	0.009	0.000	0.000	0.000	0.000
186	A	197	GLN	0	0.041	0.017	43.661	0.000	0.000	0.000	0.000	0.000	0.000
187	A	198	ALA	0	-0.008	0.009	45.479	0.001	0.001	0.000	0.000	0.000	0.000
188	A	199	LEU	0	0.003	-0.007	40.668	0.000	0.000	0.000	0.000	0.000	0.000
189	A	200	GLU	-1	-0.907	-0.964	45.327	-0.009	-0.009	0.000	0.000	0.000	0.000
190	A	201	ALA	0	-0.030	-0.011	47.773	0.001	0.001	0.000	0.000	0.000	0.000
191	A	202	LEU	0	-0.010	-0.019	46.155	0.000	0.000	0.000	0.000	0.000	0.000
192	A	203	ILE	0	0.013	0.018	44.812	0.000	0.000	0.000	0.000	0.000	0.000
193	A	204	PRO	0	0.013	0.011	48.534	0.000	0.000	0.000	0.000	0.000	0.000
194	A	205	VAL	0	-0.002	-0.002	51.642	0.000	0.000	0.000	0.000	0.000	0.000
195	A	206	LEU	0	0.056	0.014	46.481	0.000	0.000	0.000	0.000	0.000	0.000
196	A	207	LEU	0	-0.036	-0.011	48.418	0.000	0.000	0.000	0.000	0.000	0.000
197	A	208	GLU	-1	-0.944	-0.966	51.622	-0.009	-0.009	0.000	0.000	0.000	0.000
198	A	209	GLU	-1	-0.973	-0.974	52.153	-0.018	-0.018	0.000	0.000	0.000	0.000
199	A	210	THR	0	-0.108	-0.074	49.640	0.000	0.000	0.000	0.000	0.000	0.000
200	A	211	HIS	0	-0.096	-0.041	53.063	0.001	0.001	0.000	0.000	0.000	0.000
201	A	212	HIS	0	-0.009	0.004	56.306	0.001	0.001	0.000	0.000	0.000	0.000
202	A	213	HIS	0	-0.025	0.000	52.556	0.000	0.000	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:12:GLY)