FMO DATABASE

FMODB ID: R5638

Calculation Name: 3LYC-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3LYC

Chain ID: A

ChEMBL ID:

UniProt ID: A6LGH6

Base Structure: X-ray

Registration Date: 2023-06-19

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	241
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2783766.143397
FMO2-HF: Nuclear repulsion	2691751.370596
FMO2-HF: Total energy	-92014.7728
FMO2-MP2: Total energy	-92280.64822

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:0:GLY)

Summations of interaction energy for fragment #1(A:0: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.
-7.388	-4.199	3.775	-2.946	-4.016	0.006

Interaction energy analysis for fragmet #1(A:0:GLY)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.016 / q_NPA : -0.029

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	28	ASP	-1	-0.874	-0.951	3.828	-3.586	-2.549	-0.004	-0.427	-0.605	0.000
4	A	29	GLY	0	0.008	0.012	6.352	0.544	0.544	0.000	0.000	0.000	0.000
5	A	30	ASN	0	-0.056	-0.026	8.168	0.475	0.475	0.000	0.000	0.000	0.000
6	A	31	ILE	0	-0.035	-0.011	9.698	0.063	0.063	0.000	0.000	0.000	0.000
7	A	32	THR	0	-0.048	-0.014	12.340	0.034	0.034	0.000	0.000	0.000	0.000
8	A	33	THR	0	-0.005	-0.024	15.123	0.054	0.054	0.000	0.000	0.000	0.000
9	A	34	GLU	-1	-0.906	-0.946	16.419	-0.154	-0.154	0.000	0.000	0.000	0.000
10	A	35	ASN	0	0.012	0.008	19.000	0.038	0.038	0.000	0.000	0.000	0.000
11	A	36	ILE	0	-0.022	-0.018	18.329	-0.010	-0.010	0.000	0.000	0.000	0.000
12	A	37	PRO	0	0.001	-0.008	22.191	0.010	0.010	0.000	0.000	0.000	0.000
13	A	38	VAL	0	-0.020	0.001	23.814	0.010	0.010	0.000	0.000	0.000	0.000
14	A	39	SER	0	0.002	-0.002	26.597	-0.007	-0.007	0.000	0.000	0.000	0.000
15	A	40	GLU	-1	-0.915	-0.968	29.077	0.069	0.069	0.000	0.000	0.000	0.000
16	A	41	TYR	0	-0.051	-0.042	26.072	0.011	0.011	0.000	0.000	0.000	0.000
17	A	42	ASP	-1	-0.819	-0.901	29.734	0.101	0.101	0.000	0.000	0.000	0.000
18	A	43	CYS	0	-0.074	-0.027	27.419	0.005	0.005	0.000	0.000	0.000	0.000
19	A	44	LEU	0	0.027	0.019	21.571	-0.001	-0.001	0.000	0.000	0.000	0.000
20	A	45	GLU	-1	-0.942	-0.973	21.796	0.228	0.228	0.000	0.000	0.000	0.000
21	A	46	LEU	0	0.003	-0.004	16.953	0.006	0.006	0.000	0.000	0.000	0.000
22	A	47	GLU	-1	-0.869	-0.929	13.802	0.590	0.590	0.000	0.000	0.000	0.000
23	A	48	GLY	0	0.065	0.031	11.333	0.027	0.027	0.000	0.000	0.000	0.000
24	A	49	GLY	0	-0.033	-0.015	10.147	-0.055	-0.055	0.000	0.000	0.000	0.000
25	A	50	GLY	0	-0.010	-0.009	10.040	0.164	0.164	0.000	0.000	0.000	0.000
26	A	51	MET	0	-0.034	0.014	11.380	-0.086	-0.086	0.000	0.000	0.000	0.000
27	A	52	VAL	0	-0.002	0.002	13.925	-0.034	-0.034	0.000	0.000	0.000	0.000
28	A	53	VAL	0	0.011	0.001	16.963	-0.025	-0.025	0.000	0.000	0.000	0.000
29	A	54	ASN	0	-0.001	-0.001	19.783	-0.003	-0.003	0.000	0.000	0.000	0.000
30	A	55	TYR	0	0.022	-0.023	22.954	-0.009	-0.009	0.000	0.000	0.000	0.000
31	A	56	THR	0	-0.038	-0.014	25.664	-0.008	-0.008	0.000	0.000	0.000	0.000
32	A	57	GLN	0	0.062	0.033	29.287	0.004	0.004	0.000	0.000	0.000	0.000
33	A	58	SER	0	-0.042	-0.037	32.181	-0.008	-0.008	0.000	0.000	0.000	0.000
34	A	59	ASP	-1	-0.872	-0.935	34.514	0.040	0.040	0.000	0.000	0.000	0.000
35	A	60	ALA	0	-0.042	-0.035	33.557	-0.007	-0.007	0.000	0.000	0.000	0.000
36	A	61	PRO	0	-0.061	-0.040	32.515	0.005	0.005	0.000	0.000	0.000	0.000
37	A	62	GLU	-1	-0.829	-0.910	28.525	0.063	0.063	0.000	0.000	0.000	0.000
38	A	63	GLY	0	0.001	0.013	26.884	-0.010	-0.010	0.000	0.000	0.000	0.000
39	A	64	LEU	0	-0.043	-0.029	19.873	0.019	0.019	0.000	0.000	0.000	0.000
40	A	65	GLU	-1	-0.945	-0.969	20.138	-0.017	-0.017	0.000	0.000	0.000	0.000
41	A	66	ILE	0	-0.019	-0.004	14.220	0.039	0.039	0.000	0.000	0.000	0.000
42	A	67	LYS	1	0.944	0.982	14.849	0.059	0.059	0.000	0.000	0.000	0.000
43	A	68	THR	0	-0.023	-0.050	9.730	0.108	0.108	0.000	0.000	0.000	0.000
44	A	69	ASP	-1	-0.748	-0.861	6.830	-0.977	-0.977	0.000	0.000	0.000	0.000
45	A	70	ARG	1	0.925	0.967	8.966	0.518	0.518	0.000	0.000	0.000	0.000
46	A	71	ASN	0	0.014	-0.010	4.191	1.094	1.265	-0.001	-0.116	-0.054	0.000
47	A	72	ILE	0	-0.052	-0.014	4.511	0.284	0.382	-0.001	-0.018	-0.079	0.000
48	A	73	PHE	0	0.047	0.030	7.375	0.213	0.213	0.000	0.000	0.000	0.000
49	A	74	GLU	-1	-0.904	-0.953	10.837	-0.326	-0.326	0.000	0.000	0.000	0.000
50	A	75	LYS	1	0.830	0.922	6.531	0.196	0.196	0.000	0.000	0.000	0.000
51	A	76	TYR	0	-0.060	-0.056	9.044	0.210	0.210	0.000	0.000	0.000	0.000
52	A	77	GLU	-1	-0.924	-0.942	12.851	0.134	0.134	0.000	0.000	0.000	0.000
53	A	78	PHE	0	0.036	-0.006	13.989	0.042	0.042	0.000	0.000	0.000	0.000
54	A	79	ASN	0	0.013	0.014	19.203	-0.033	-0.033	0.000	0.000	0.000	0.000
55	A	80	VAL	0	0.032	0.024	22.497	0.018	0.018	0.000	0.000	0.000	0.000
56	A	81	GLU	-1	-0.972	-0.995	25.779	0.130	0.130	0.000	0.000	0.000	0.000
57	A	82	ASN	0	-0.047	-0.035	27.642	0.001	0.001	0.000	0.000	0.000	0.000
58	A	83	HIS	0	0.054	0.032	30.122	0.007	0.007	0.000	0.000	0.000	0.000
59	A	84	LYS	1	0.950	0.978	26.151	-0.136	-0.136	0.000	0.000	0.000	0.000
60	A	85	LEU	0	0.026	0.031	21.627	-0.001	-0.001	0.000	0.000	0.000	0.000
61	A	86	LYS	1	0.844	0.926	20.590	-0.169	-0.169	0.000	0.000	0.000	0.000
62	A	87	ILE	0	0.011	0.015	15.287	-0.010	-0.010	0.000	0.000	0.000	0.000
63	A	88	ARG	1	0.854	0.904	14.551	-0.215	-0.215	0.000	0.000	0.000	0.000
64	A	89	PRO	0	0.013	0.015	10.948	-0.064	-0.064	0.000	0.000	0.000	0.000
65	A	90	LYS	1	0.916	0.964	12.876	-0.100	-0.100	0.000	0.000	0.000	0.000
66	A	91	LYS	1	0.959	0.966	14.343	-0.153	-0.153	0.000	0.000	0.000	0.000
67	A	92	GLU	-1	-0.884	-0.944	14.548	0.203	0.203	0.000	0.000	0.000	0.000
68	A	93	PHE	0	-0.035	-0.028	10.096	-0.006	-0.006	0.000	0.000	0.000	0.000
69	A	94	ARG	1	0.939	0.967	11.032	-0.278	-0.278	0.000	0.000	0.000	0.000
70	A	95	LYS	1	0.855	0.943	8.789	-0.752	-0.752	0.000	0.000	0.000	0.000
71	A	96	HIS	0	0.122	0.051	9.509	0.068	0.068	0.000	0.000	0.000	0.000
72	A	97	THR	0	0.022	0.070	7.775	0.048	0.048	0.000	0.000	0.000	0.000
73	A	98	ASN	0	-0.107	-0.095	6.065	-0.056	-0.056	0.000	0.000	0.000	0.000
74	A	99	PHE	0	0.004	0.000	2.496	0.405	0.932	0.577	-0.528	-0.576	-0.001
75	A	100	ARG	1	0.903	0.935	2.186	-9.340	-8.316	2.503	-1.486	-2.041	0.009
76	A	101	PRO	0	0.019	0.002	3.226	2.144	2.476	0.701	-0.371	-0.661	-0.002
77	A	102	THR	0	-0.053	-0.017	5.874	0.087	0.087	0.000	0.000	0.000	0.000
78	A	103	GLU	-1	-0.904	-0.964	7.027	-0.104	-0.104	0.000	0.000	0.000	0.000
79	A	104	PHE	0	0.005	0.010	9.336	-0.009	-0.009	0.000	0.000	0.000	0.000
80	A	105	MET	0	-0.022	0.015	12.138	0.036	0.036	0.000	0.000	0.000	0.000
81	A	106	VAL	0	-0.009	-0.011	15.865	-0.026	-0.026	0.000	0.000	0.000	0.000
82	A	107	THR	0	0.020	0.018	18.128	0.015	0.015	0.000	0.000	0.000	0.000
83	A	108	ALA	0	-0.005	-0.002	21.679	-0.010	-0.010	0.000	0.000	0.000	0.000
84	A	109	ASN	0	-0.011	-0.002	24.166	0.000	0.000	0.000	0.000	0.000	0.000
85	A	110	SER	0	0.046	0.036	27.884	0.001	0.001	0.000	0.000	0.000	0.000
86	A	111	ARG	1	0.927	0.982	30.507	-0.044	-0.044	0.000	0.000	0.000	0.000
87	A	112	ASN	0	-0.017	-0.010	33.012	-0.001	-0.001	0.000	0.000	0.000	0.000
88	A	113	LEU	0	-0.021	-0.005	27.403	0.006	0.006	0.000	0.000	0.000	0.000
89	A	114	LYS	1	0.968	0.991	31.449	-0.110	-0.110	0.000	0.000	0.000	0.000
90	A	115	LYS	1	0.949	0.976	26.567	-0.183	-0.183	0.000	0.000	0.000	0.000
91	A	116	LEU	0	-0.003	0.010	22.713	0.000	0.000	0.000	0.000	0.000	0.000
92	A	117	ALA	0	-0.014	0.007	23.517	0.000	0.000	0.000	0.000	0.000	0.000
93	A	118	ALA	0	0.014	0.015	18.954	0.011	0.011	0.000	0.000	0.000	0.000
94	A	119	ALA	0	0.013	0.011	17.745	-0.012	-0.012	0.000	0.000	0.000	0.000
95	A	120	GLY	0	-0.018	-0.009	14.515	0.072	0.072	0.000	0.000	0.000	0.000
96	A	121	SER	0	-0.076	-0.038	12.931	0.011	0.011	0.000	0.000	0.000	0.000
97	A	122	THR	0	-0.012	-0.009	14.249	0.053	0.053	0.000	0.000	0.000	0.000
98	A	123	HIS	0	0.032	0.024	16.832	-0.030	-0.030	0.000	0.000	0.000	0.000
99	A	124	VAL	0	0.009	0.005	19.200	-0.005	-0.005	0.000	0.000	0.000	0.000
100	A	125	ASN	0	-0.007	-0.001	21.785	-0.017	-0.017	0.000	0.000	0.000	0.000
101	A	126	ILE	0	0.013	0.012	24.487	-0.005	-0.005	0.000	0.000	0.000	0.000
102	A	127	ASN	0	-0.029	-0.031	24.966	-0.002	-0.002	0.000	0.000	0.000	0.000
103	A	128	SER	0	0.012	0.002	29.102	-0.009	-0.009	0.000	0.000	0.000	0.000
104	A	129	PRO	0	-0.030	-0.008	32.558	0.006	0.006	0.000	0.000	0.000	0.000
105	A	130	LEU	0	-0.013	0.005	31.026	0.001	0.001	0.000	0.000	0.000	0.000
106	A	131	GLN	0	-0.041	-0.020	34.652	0.000	0.000	0.000	0.000	0.000	0.000
107	A	132	ALA	0	0.038	0.010	35.407	0.001	0.001	0.000	0.000	0.000	0.000
108	A	133	GLU	-1	-0.883	-0.916	37.464	0.068	0.068	0.000	0.000	0.000	0.000
109	A	134	GLU	-1	-0.926	-0.965	36.388	0.103	0.103	0.000	0.000	0.000	0.000
110	A	135	PHE	0	-0.021	-0.020	28.931	0.004	0.004	0.000	0.000	0.000	0.000
111	A	136	GLU	-1	-0.905	-0.958	29.365	0.170	0.170	0.000	0.000	0.000	0.000
112	A	137	ALA	0	-0.007	-0.014	27.865	0.007	0.007	0.000	0.000	0.000	0.000
113	A	138	GLY	0	0.015	0.007	25.973	-0.004	-0.004	0.000	0.000	0.000	0.000
114	A	139	LEU	0	-0.026	-0.008	20.764	0.017	0.017	0.000	0.000	0.000	0.000
115	A	140	ALA	0	0.017	0.006	20.620	-0.013	-0.013	0.000	0.000	0.000	0.000
116	A	141	GLY	0	-0.032	-0.015	18.420	0.052	0.052	0.000	0.000	0.000	0.000
117	A	142	SER	0	-0.039	-0.033	17.000	-0.019	-0.019	0.000	0.000	0.000	0.000
118	A	143	GLY	0	0.044	0.009	18.248	0.050	0.050	0.000	0.000	0.000	0.000
119	A	144	ILE	0	-0.023	-0.005	19.717	-0.031	-0.031	0.000	0.000	0.000	0.000
120	A	145	ILE	0	0.033	0.030	22.227	0.014	0.014	0.000	0.000	0.000	0.000
121	A	146	GLN	0	-0.029	-0.022	24.949	-0.027	-0.027	0.000	0.000	0.000	0.000
122	A	147	PHE	0	-0.018	-0.009	27.523	0.001	0.001	0.000	0.000	0.000	0.000
123	A	148	HIS	0	-0.045	-0.041	25.782	-0.014	-0.014	0.000	0.000	0.000	0.000
124	A	149	ASP	-1	-0.887	-0.927	31.089	0.060	0.060	0.000	0.000	0.000	0.000
125	A	150	THR	0	-0.093	-0.064	34.395	0.004	0.004	0.000	0.000	0.000	0.000
126	A	151	ALA	0	-0.008	0.009	34.439	0.002	0.002	0.000	0.000	0.000	0.000
127	A	152	SER	0	-0.053	-0.025	36.369	-0.003	-0.003	0.000	0.000	0.000	0.000
128	A	153	PHE	0	0.020	-0.018	33.889	0.003	0.003	0.000	0.000	0.000	0.000
129	A	154	THR	0	-0.041	-0.012	39.570	-0.004	-0.004	0.000	0.000	0.000	0.000
130	A	155	ASN	0	0.031	0.005	39.544	-0.002	-0.002	0.000	0.000	0.000	0.000
131	A	156	LEU	0	-0.025	-0.005	32.901	0.004	0.004	0.000	0.000	0.000	0.000
132	A	157	LYS	1	0.856	0.942	31.331	-0.157	-0.157	0.000	0.000	0.000	0.000
133	A	158	ILE	0	-0.029	-0.026	29.635	0.008	0.008	0.000	0.000	0.000	0.000
134	A	159	GLU	-1	-0.860	-0.913	28.575	0.175	0.175	0.000	0.000	0.000	0.000
135	A	160	ILE	0	-0.033	0.000	25.388	0.020	0.020	0.000	0.000	0.000	0.000
136	A	161	ALA	0	0.001	0.006	24.689	-0.014	-0.014	0.000	0.000	0.000	0.000
137	A	162	GLY	0	-0.029	-0.022	22.577	0.038	0.038	0.000	0.000	0.000	0.000
138	A	163	SER	0	-0.065	-0.045	21.312	-0.028	-0.028	0.000	0.000	0.000	0.000
139	A	164	GLY	0	0.030	-0.003	22.148	0.030	0.030	0.000	0.000	0.000	0.000
140	A	165	ASP	-1	-0.873	-0.941	23.942	0.201	0.201	0.000	0.000	0.000	0.000
141	A	166	PHE	0	0.008	-0.008	25.800	0.011	0.011	0.000	0.000	0.000	0.000
142	A	167	VAL	0	-0.024	-0.013	28.184	-0.012	-0.012	0.000	0.000	0.000	0.000
143	A	168	GLY	0	0.071	0.032	30.197	0.003	0.003	0.000	0.000	0.000	0.000
144	A	169	HIS	0	0.010	0.000	32.280	-0.007	-0.007	0.000	0.000	0.000	0.000
145	A	170	LYS	1	0.924	0.973	35.666	-0.073	-0.073	0.000	0.000	0.000	0.000
146	A	171	VAL	0	0.053	0.024	35.314	0.000	0.000	0.000	0.000	0.000	0.000
147	A	172	TYR	0	-0.038	-0.023	37.981	-0.004	-0.004	0.000	0.000	0.000	0.000
148	A	173	CYS	0	-0.057	-0.016	39.802	0.003	0.003	0.000	0.000	0.000	0.000
149	A	174	GLU	-1	-0.881	-0.943	41.832	0.062	0.062	0.000	0.000	0.000	0.000
150	A	175	GLU	-1	-0.952	-0.960	42.219	0.079	0.079	0.000	0.000	0.000	0.000
151	A	176	LEU	0	-0.001	-0.006	36.432	0.004	0.004	0.000	0.000	0.000	0.000
152	A	177	ASN	0	-0.006	-0.003	36.646	0.003	0.003	0.000	0.000	0.000	0.000
153	A	178	GLY	0	0.023	-0.001	33.905	0.008	0.008	0.000	0.000	0.000	0.000
154	A	179	ASP	-1	-0.933	-0.957	32.389	0.154	0.154	0.000	0.000	0.000	0.000
155	A	180	MET	0	-0.020	-0.017	30.261	0.014	0.014	0.000	0.000	0.000	0.000
156	A	181	ALA	0	0.034	0.011	28.591	-0.009	-0.009	0.000	0.000	0.000	0.000
157	A	182	GLY	0	-0.036	-0.017	26.805	0.023	0.023	0.000	0.000	0.000	0.000
158	A	183	SER	0	-0.057	-0.029	25.769	-0.024	-0.024	0.000	0.000	0.000	0.000
159	A	184	ASN	0	0.063	0.025	26.268	0.032	0.032	0.000	0.000	0.000	0.000
160	A	185	THR	0	-0.027	-0.010	28.255	-0.024	-0.024	0.000	0.000	0.000	0.000
161	A	186	ILE	0	0.035	0.022	29.392	0.010	0.010	0.000	0.000	0.000	0.000
162	A	187	VAL	0	-0.070	-0.038	31.264	-0.010	-0.010	0.000	0.000	0.000	0.000
163	A	188	LEU	0	0.013	-0.013	33.437	0.004	0.004	0.000	0.000	0.000	0.000
164	A	189	GLY	0	0.012	0.009	36.216	-0.004	-0.004	0.000	0.000	0.000	0.000
165	A	190	GLY	0	0.000	0.006	38.608	0.003	0.003	0.000	0.000	0.000	0.000
166	A	191	THR	0	-0.079	-0.043	41.330	-0.004	-0.004	0.000	0.000	0.000	0.000
167	A	192	VAL	0	0.040	0.006	40.409	0.002	0.002	0.000	0.000	0.000	0.000
168	A	193	GLY	0	0.076	0.058	43.550	-0.002	-0.002	0.000	0.000	0.000	0.000
169	A	194	ILE	0	0.008	-0.002	44.542	-0.002	-0.002	0.000	0.000	0.000	0.000
170	A	195	ALA	0	0.007	0.000	40.745	0.004	0.004	0.000	0.000	0.000	0.000
171	A	196	GLU	-1	-0.931	-0.966	40.331	0.091	0.091	0.000	0.000	0.000	0.000
172	A	197	PHE	0	-0.010	-0.018	35.888	0.007	0.007	0.000	0.000	0.000	0.000
173	A	198	SER	0	0.010	0.002	36.215	-0.009	-0.009	0.000	0.000	0.000	0.000
174	A	199	ILE	0	-0.020	0.013	33.598	0.008	0.008	0.000	0.000	0.000	0.000
175	A	200	ALA	0	0.003	0.004	32.635	-0.009	-0.009	0.000	0.000	0.000	0.000
176	A	201	GLY	0	-0.024	-0.010	31.315	0.015	0.015	0.000	0.000	0.000	0.000
177	A	202	SER	0	-0.034	-0.031	30.434	-0.016	-0.016	0.000	0.000	0.000	0.000
178	A	203	GLY	0	0.039	0.006	30.978	0.012	0.012	0.000	0.000	0.000	0.000
179	A	204	THR	0	-0.043	-0.020	32.505	-0.010	-0.010	0.000	0.000	0.000	0.000
180	A	205	VAL	0	0.020	0.009	33.421	0.007	0.007	0.000	0.000	0.000	0.000
181	A	206	ARG	1	0.948	0.978	31.155	-0.133	-0.133	0.000	0.000	0.000	0.000
182	A	207	ALA	0	0.069	0.025	36.683	0.002	0.002	0.000	0.000	0.000	0.000
183	A	208	PHE	0	-0.037	-0.026	39.294	-0.005	-0.005	0.000	0.000	0.000	0.000
184	A	209	ASP	-1	-0.904	-0.946	39.898	0.070	0.070	0.000	0.000	0.000	0.000
185	A	210	CYS	0	-0.068	-0.025	39.853	-0.002	-0.002	0.000	0.000	0.000	0.000
186	A	211	THR	0	-0.048	-0.022	41.938	-0.002	-0.002	0.000	0.000	0.000	0.000
187	A	212	MET	0	0.003	0.006	40.276	0.001	0.001	0.000	0.000	0.000	0.000
188	A	213	ASP	-1	-0.867	-0.914	45.714	0.056	0.056	0.000	0.000	0.000	0.000
189	A	214	GLU	-1	-0.987	-1.002	47.357	0.062	0.062	0.000	0.000	0.000	0.000
190	A	215	LEU	0	-0.004	0.002	42.124	0.004	0.004	0.000	0.000	0.000	0.000
191	A	216	GLU	-1	-0.880	-0.951	43.748	0.083	0.083	0.000	0.000	0.000	0.000
192	A	217	CYS	0	-0.027	-0.011	40.950	0.004	0.004	0.000	0.000	0.000	0.000
193	A	218	LYS	1	0.879	0.950	40.394	-0.099	-0.099	0.000	0.000	0.000	0.000
194	A	219	ILE	0	0.008	0.012	37.811	0.006	0.006	0.000	0.000	0.000	0.000
195	A	220	ALA	0	-0.006	-0.002	37.090	-0.007	-0.007	0.000	0.000	0.000	0.000
196	A	221	GLY	0	0.015	0.011	35.796	0.010	0.010	0.000	0.000	0.000	0.000
197	A	222	SER	0	-0.045	-0.036	34.958	-0.011	-0.011	0.000	0.000	0.000	0.000
198	A	223	GLY	0	0.031	0.011	35.381	0.009	0.009	0.000	0.000	0.000	0.000
199	A	224	ASP	-1	-0.938	-0.963	36.717	0.092	0.092	0.000	0.000	0.000	0.000
200	A	225	ILE	0	0.070	0.020	37.396	0.005	0.005	0.000	0.000	0.000	0.000
201	A	226	GLU	-1	-0.862	-0.916	39.442	0.083	0.083	0.000	0.000	0.000	0.000
202	A	227	ALA	0	0.024	0.001	40.467	0.004	0.004	0.000	0.000	0.000	0.000
203	A	228	PHE	0	0.002	0.009	43.013	-0.005	-0.005	0.000	0.000	0.000	0.000
204	A	229	VAL	0	-0.009	-0.009	45.956	0.002	0.002	0.000	0.000	0.000	0.000
205	A	230	VAL	0	-0.015	-0.012	48.151	-0.003	-0.003	0.000	0.000	0.000	0.000
206	A	231	ASN	0	-0.014	-0.008	51.053	-0.004	-0.004	0.000	0.000	0.000	0.000
207	A	232	LYS	1	0.915	0.957	50.638	-0.065	-0.065	0.000	0.000	0.000	0.000
208	A	233	ILE	0	0.028	0.027	47.016	0.003	0.003	0.000	0.000	0.000	0.000
209	A	234	LYS	1	0.894	0.949	47.476	-0.072	-0.072	0.000	0.000	0.000	0.000
210	A	235	ALA	0	0.041	0.015	45.006	0.004	0.004	0.000	0.000	0.000	0.000
211	A	236	GLU	-1	-1.007	-1.000	44.569	0.077	0.077	0.000	0.000	0.000	0.000
212	A	237	ILE	0	-0.007	0.010	42.095	0.004	0.004	0.000	0.000	0.000	0.000
213	A	238	ALA	0	-0.006	0.001	41.644	-0.005	-0.005	0.000	0.000	0.000	0.000
214	A	239	GLY	0	0.017	0.007	40.432	0.007	0.007	0.000	0.000	0.000	0.000
215	A	240	SER	0	-0.041	-0.031	39.637	-0.008	-0.008	0.000	0.000	0.000	0.000
216	A	241	GLY	0	0.037	0.012	39.906	0.006	0.006	0.000	0.000	0.000	0.000
217	A	242	SER	0	-0.067	-0.027	41.150	-0.006	-0.006	0.000	0.000	0.000	0.000
218	A	243	VAL	0	0.042	0.021	41.729	0.004	0.004	0.000	0.000	0.000	0.000
219	A	244	LYS	1	0.813	0.894	39.941	-0.094	-0.094	0.000	0.000	0.000	0.000
220	A	245	TYR	0	0.030	0.010	44.340	0.002	0.002	0.000	0.000	0.000	0.000
221	A	246	LYS	1	0.917	0.967	45.154	-0.065	-0.065	0.000	0.000	0.000	0.000
222	A	247	GLY	0	0.094	0.047	48.757	0.002	0.002	0.000	0.000	0.000	0.000
223	A	248	ASP	-1	-0.940	-0.985	51.523	0.046	0.046	0.000	0.000	0.000	0.000
224	A	249	PRO	0	0.021	0.044	50.866	-0.002	-0.002	0.000	0.000	0.000	0.000
225	A	250	GLN	0	-0.074	-0.056	53.654	-0.003	-0.003	0.000	0.000	0.000	0.000
226	A	251	ASP	-1	-0.878	-0.939	54.438	0.055	0.055	0.000	0.000	0.000	0.000
227	A	252	ILE	0	0.039	0.025	51.065	0.003	0.003	0.000	0.000	0.000	0.000
228	A	253	GLN	0	-0.105	-0.049	51.660	-0.001	-0.001	0.000	0.000	0.000	0.000
229	A	254	LYS	1	0.898	0.936	48.820	-0.063	-0.063	0.000	0.000	0.000	0.000
230	A	255	LYS	1	0.906	0.961	48.727	-0.072	-0.072	0.000	0.000	0.000	0.000
231	A	256	VAL	0	0.005	-0.003	46.432	0.003	0.003	0.000	0.000	0.000	0.000
232	A	257	MET	0	-0.039	0.001	43.833	-0.004	-0.004	0.000	0.000	0.000	0.000
233	A	258	GLY	0	0.061	0.011	45.041	0.005	0.005	0.000	0.000	0.000	0.000
234	A	259	SER	0	-0.060	-0.031	44.631	-0.006	-0.006	0.000	0.000	0.000	0.000
235	A	260	GLY	0	0.082	0.033	44.421	0.005	0.005	0.000	0.000	0.000	0.000
236	A	261	LYS	1	0.870	0.941	45.903	-0.066	-0.066	0.000	0.000	0.000	0.000
237	A	262	ILE	0	0.057	0.037	46.395	0.003	0.003	0.000	0.000	0.000	0.000
238	A	263	GLU	-1	-1.017	-1.010	47.102	0.062	0.062	0.000	0.000	0.000	0.000
239	A	264	LYS	1	0.935	0.985	48.451	-0.047	-0.047	0.000	0.000	0.000	0.000
240	A	265	VAL	0	-0.044	-0.017	45.900	-0.001	-0.001	0.000	0.000	0.000	0.000
241	A	266	GLU	-1	-0.964	-0.984	48.641	0.046	0.046	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:0:GLY)