FMO DATABASE

FMODB ID: VRJ91

Calculation Name: 1YNM-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1YNM

Chain ID: A

ChEMBL ID:

UniProt ID: Q5I6E6

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	-3172916.405203
FMO2-HF: Nuclear repulsion	3075461.328104
FMO2-HF: Total energy	-97455.077098
FMO2-MP2: Total energy	-97743.858994

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:7:GLY)

Summations of interaction energy for fragment #1(A:7: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.
1.605	2.886	-0.012	-0.498	-0.772	0.002

Interaction energy analysis for fragmet #1(A:7: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 : 0.009

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	9	LYS	1	0.986	0.987	3.819	2.715	3.774	-0.010	-0.455	-0.594	0.002
4	A	10	THR	0	-0.030	-0.040	6.509	0.320	0.320	0.000	0.000	0.000	0.000
5	A	11	ALA	0	0.081	0.067	10.219	0.013	0.013	0.000	0.000	0.000	0.000
6	A	12	LYS	1	0.921	0.954	13.345	0.301	0.301	0.000	0.000	0.000	0.000
7	A	13	ASP	-1	-0.851	-0.922	16.382	-0.236	-0.236	0.000	0.000	0.000	0.000
8	A	14	GLY	0	-0.084	-0.033	17.038	0.028	0.028	0.000	0.000	0.000	0.000
9	A	15	PHE	0	0.023	0.000	13.274	-0.011	-0.011	0.000	0.000	0.000	0.000
10	A	16	LYS	1	0.921	0.979	18.829	0.133	0.133	0.000	0.000	0.000	0.000
11	A	17	ASN	0	-0.058	-0.072	22.043	0.022	0.022	0.000	0.000	0.000	0.000
12	A	18	GLU	-1	-0.816	-0.906	21.060	-0.096	-0.096	0.000	0.000	0.000	0.000
13	A	19	LYS	1	0.981	0.979	22.006	0.064	0.064	0.000	0.000	0.000	0.000
14	A	20	ASP	-1	-0.811	-0.912	20.526	-0.192	-0.192	0.000	0.000	0.000	0.000
15	A	21	ILE	0	0.006	0.004	16.752	-0.014	-0.014	0.000	0.000	0.000	0.000
16	A	22	ALA	0	-0.003	-0.006	19.349	-0.018	-0.018	0.000	0.000	0.000	0.000
17	A	23	ASP	-1	-0.842	-0.931	21.743	-0.139	-0.139	0.000	0.000	0.000	0.000
18	A	24	ARG	1	0.750	0.869	16.438	0.292	0.292	0.000	0.000	0.000	0.000
19	A	25	PHE	0	-0.027	-0.023	15.345	-0.024	-0.024	0.000	0.000	0.000	0.000
20	A	26	GLU	-1	-0.837	-0.922	19.787	-0.132	-0.132	0.000	0.000	0.000	0.000
21	A	27	ASN	0	-0.075	-0.026	22.249	0.018	0.018	0.000	0.000	0.000	0.000
22	A	28	TRP	0	0.057	0.006	18.521	-0.016	-0.016	0.000	0.000	0.000	0.000
23	A	29	LYS	1	0.884	0.959	19.335	0.148	0.148	0.000	0.000	0.000	0.000
24	A	30	GLU	-1	-0.915	-0.947	21.098	-0.186	-0.186	0.000	0.000	0.000	0.000
25	A	31	ASN	0	-0.035	-0.029	16.757	-0.027	-0.027	0.000	0.000	0.000	0.000
26	A	32	SER	0	0.061	0.025	12.561	-0.010	-0.010	0.000	0.000	0.000	0.000
27	A	33	GLU	-1	-0.818	-0.908	11.962	-0.487	-0.487	0.000	0.000	0.000	0.000
28	A	34	ALA	0	0.041	0.025	12.638	-0.058	-0.058	0.000	0.000	0.000	0.000
29	A	35	GLN	0	-0.044	-0.019	14.491	-0.018	-0.018	0.000	0.000	0.000	0.000
30	A	36	ASP	-1	-0.893	-0.952	8.884	-1.097	-1.097	0.000	0.000	0.000	0.000
31	A	37	TRP	0	-0.046	-0.025	10.148	0.027	0.027	0.000	0.000	0.000	0.000
32	A	38	LEU	0	0.038	0.003	11.823	0.029	0.029	0.000	0.000	0.000	0.000
33	A	39	VAL	0	0.011	0.024	10.978	0.038	0.038	0.000	0.000	0.000	0.000
34	A	40	THR	0	-0.084	-0.060	8.327	-0.075	-0.075	0.000	0.000	0.000	0.000
35	A	41	MET	0	-0.149	-0.067	10.134	0.093	0.093	0.000	0.000	0.000	0.000
36	A	42	GLY	0	-0.015	0.004	13.148	0.057	0.057	0.000	0.000	0.000	0.000
37	A	43	HIS	0	0.004	0.030	15.003	0.045	0.045	0.000	0.000	0.000	0.000
38	A	44	ASN	0	0.014	0.020	16.018	-0.047	-0.047	0.000	0.000	0.000	0.000
39	A	45	LEU	0	0.064	0.005	15.387	0.022	0.022	0.000	0.000	0.000	0.000
40	A	46	ASP	-1	-0.931	-0.951	19.034	-0.187	-0.187	0.000	0.000	0.000	0.000
41	A	47	GLU	-1	-0.915	-0.980	21.030	-0.155	-0.155	0.000	0.000	0.000	0.000
42	A	48	ILE	0	-0.051	-0.014	18.441	0.016	0.016	0.000	0.000	0.000	0.000
43	A	49	LYS	1	0.906	0.982	22.987	0.102	0.102	0.000	0.000	0.000	0.000
44	A	50	SER	0	-0.069	-0.057	26.057	-0.003	-0.003	0.000	0.000	0.000	0.000
45	A	51	VAL	0	-0.002	0.013	20.646	-0.005	-0.005	0.000	0.000	0.000	0.000
46	A	52	LYS	1	0.964	0.999	23.961	0.091	0.091	0.000	0.000	0.000	0.000
47	A	53	ALA	0	-0.024	-0.013	22.092	-0.007	-0.007	0.000	0.000	0.000	0.000
48	A	54	VAL	0	-0.011	0.003	23.796	0.008	0.008	0.000	0.000	0.000	0.000
49	A	55	VAL	0	-0.010	-0.002	23.954	-0.003	-0.003	0.000	0.000	0.000	0.000
50	A	56	LEU	0	-0.087	-0.040	24.079	0.009	0.009	0.000	0.000	0.000	0.000
51	A	57	SER	0	0.009	-0.016	26.216	0.002	0.002	0.000	0.000	0.000	0.000
52	A	58	GLY	0	-0.027	-0.006	27.833	0.003	0.003	0.000	0.000	0.000	0.000
53	A	59	TYR	0	0.016	0.010	25.692	0.006	0.006	0.000	0.000	0.000	0.000
54	A	60	LYS	1	0.825	0.929	22.016	-0.021	-0.021	0.000	0.000	0.000	0.000
55	A	61	SER	0	0.019	-0.001	20.579	-0.002	-0.002	0.000	0.000	0.000	0.000
56	A	62	ASP	-1	-0.799	-0.891	20.415	-0.058	-0.058	0.000	0.000	0.000	0.000
57	A	63	ILE	0	-0.010	0.000	18.674	-0.002	-0.002	0.000	0.000	0.000	0.000
58	A	64	ASN	0	-0.021	-0.016	20.735	-0.005	-0.005	0.000	0.000	0.000	0.000
59	A	65	VAL	0	0.006	-0.003	18.385	0.002	0.002	0.000	0.000	0.000	0.000
60	A	66	GLN	0	-0.069	-0.043	21.464	0.007	0.007	0.000	0.000	0.000	0.000
61	A	67	VAL	0	0.043	0.023	19.771	-0.004	-0.004	0.000	0.000	0.000	0.000
62	A	68	LEU	0	-0.012	0.000	23.211	0.010	0.010	0.000	0.000	0.000	0.000
63	A	69	VAL	0	0.017	0.002	23.682	-0.008	-0.008	0.000	0.000	0.000	0.000
64	A	70	PHE	0	-0.019	-0.025	25.716	0.013	0.013	0.000	0.000	0.000	0.000
65	A	71	TYR	0	-0.010	0.002	22.079	0.015	0.015	0.000	0.000	0.000	0.000
66	A	72	LYS	1	0.869	0.958	24.436	0.117	0.117	0.000	0.000	0.000	0.000
67	A	73	ASP	-1	-0.869	-0.938	29.801	-0.074	-0.074	0.000	0.000	0.000	0.000
68	A	74	ALA	0	-0.066	-0.028	28.854	0.001	0.001	0.000	0.000	0.000	0.000
69	A	75	LEU	0	0.005	-0.026	26.040	-0.007	-0.007	0.000	0.000	0.000	0.000
70	A	76	ASP	-1	-0.890	-0.923	21.115	-0.127	-0.127	0.000	0.000	0.000	0.000
71	A	77	ILE	0	-0.010	-0.016	22.642	-0.009	-0.009	0.000	0.000	0.000	0.000
72	A	78	HIS	1	0.824	0.883	17.303	0.189	0.189	0.000	0.000	0.000	0.000
73	A	79	ASN	0	0.088	0.064	19.415	-0.014	-0.014	0.000	0.000	0.000	0.000
74	A	80	ILE	0	0.017	0.004	14.886	0.002	0.002	0.000	0.000	0.000	0.000
75	A	81	GLN	0	-0.074	-0.033	16.493	0.031	0.031	0.000	0.000	0.000	0.000
76	A	82	VAL	0	-0.028	-0.034	15.945	-0.020	-0.020	0.000	0.000	0.000	0.000
77	A	83	LYS	1	0.873	0.930	15.784	0.031	0.031	0.000	0.000	0.000	0.000
78	A	84	LEU	0	0.001	0.008	16.078	-0.014	-0.014	0.000	0.000	0.000	0.000
79	A	85	VAL	0	-0.003	0.000	15.080	0.031	0.031	0.000	0.000	0.000	0.000
80	A	86	SER	0	0.013	0.011	17.599	-0.022	-0.022	0.000	0.000	0.000	0.000
81	A	87	ASN	0	0.043	-0.009	16.595	-0.011	-0.011	0.000	0.000	0.000	0.000
82	A	88	LYS	1	0.920	0.967	17.606	-0.008	-0.008	0.000	0.000	0.000	0.000
83	A	89	ARG	1	0.891	0.958	12.584	-0.297	-0.297	0.000	0.000	0.000	0.000
84	A	90	GLY	0	0.011	0.003	18.663	-0.015	-0.015	0.000	0.000	0.000	0.000
85	A	91	PHE	0	-0.005	0.004	19.812	0.008	0.008	0.000	0.000	0.000	0.000
86	A	92	ASN	0	-0.005	-0.009	19.635	-0.005	-0.005	0.000	0.000	0.000	0.000
87	A	93	GLN	0	0.032	0.037	22.383	0.014	0.014	0.000	0.000	0.000	0.000
88	A	94	ILE	0	0.029	0.004	20.003	-0.012	-0.012	0.000	0.000	0.000	0.000
89	A	95	ASP	-1	-0.807	-0.901	23.021	0.021	0.021	0.000	0.000	0.000	0.000
90	A	96	LYS	1	0.887	0.951	26.473	-0.004	-0.004	0.000	0.000	0.000	0.000
91	A	97	HIS	1	0.897	0.974	29.589	-0.019	-0.019	0.000	0.000	0.000	0.000
92	A	98	TRP	0	0.076	0.036	33.459	0.004	0.004	0.000	0.000	0.000	0.000
93	A	99	LEU	0	0.027	0.013	35.869	0.001	0.001	0.000	0.000	0.000	0.000
94	A	100	ALA	0	0.004	0.004	37.311	0.001	0.001	0.000	0.000	0.000	0.000
95	A	101	HIS	0	0.013	0.012	31.186	-0.003	-0.003	0.000	0.000	0.000	0.000
96	A	102	TYR	0	-0.012	-0.034	29.643	0.000	0.000	0.000	0.000	0.000	0.000
97	A	103	GLN	0	-0.027	0.000	34.504	0.001	0.001	0.000	0.000	0.000	0.000
98	A	104	GLU	-1	-0.955	-0.972	36.005	0.013	0.013	0.000	0.000	0.000	0.000
99	A	105	MET	0	-0.004	0.001	30.898	0.001	0.001	0.000	0.000	0.000	0.000
100	A	106	TRP	0	-0.115	-0.097	28.471	0.004	0.004	0.000	0.000	0.000	0.000
101	A	107	LYS	1	0.874	0.947	34.408	-0.022	-0.022	0.000	0.000	0.000	0.000
102	A	108	PHE	0	-0.021	0.010	35.074	0.001	0.001	0.000	0.000	0.000	0.000
103	A	109	ASP	-1	-0.867	-0.939	38.860	0.031	0.031	0.000	0.000	0.000	0.000
104	A	110	ASP	-1	-0.797	-0.913	41.801	0.021	0.021	0.000	0.000	0.000	0.000
105	A	111	ASN	0	-0.001	-0.015	44.256	-0.002	-0.002	0.000	0.000	0.000	0.000
106	A	112	LEU	0	0.034	0.012	36.464	0.000	0.000	0.000	0.000	0.000	0.000
107	A	113	LEU	0	-0.007	0.002	39.920	0.001	0.001	0.000	0.000	0.000	0.000
108	A	114	ARG	1	0.879	0.921	41.007	-0.029	-0.029	0.000	0.000	0.000	0.000
109	A	115	ILE	0	-0.005	0.015	39.845	0.000	0.000	0.000	0.000	0.000	0.000
110	A	116	LEU	0	0.030	0.001	35.766	0.001	0.001	0.000	0.000	0.000	0.000
111	A	117	ARG	1	0.899	0.941	39.118	-0.020	-0.020	0.000	0.000	0.000	0.000
112	A	118	HIS	1	0.849	0.941	41.467	-0.028	-0.028	0.000	0.000	0.000	0.000
113	A	119	PHE	0	-0.033	0.005	33.446	0.000	0.000	0.000	0.000	0.000	0.000
114	A	120	THR	0	-0.028	-0.040	35.849	0.001	0.001	0.000	0.000	0.000	0.000
115	A	121	GLY	0	0.043	0.004	38.331	-0.002	-0.002	0.000	0.000	0.000	0.000
116	A	122	GLU	-1	-0.881	-0.920	39.656	0.018	0.018	0.000	0.000	0.000	0.000
117	A	123	LEU	0	-0.047	-0.020	43.066	-0.002	-0.002	0.000	0.000	0.000	0.000
118	A	124	PRO	0	0.027	0.010	45.132	0.002	0.002	0.000	0.000	0.000	0.000
119	A	125	PRO	0	-0.030	-0.015	45.299	0.001	0.001	0.000	0.000	0.000	0.000
120	A	126	TYR	0	-0.067	-0.029	45.759	-0.002	-0.002	0.000	0.000	0.000	0.000
121	A	127	HIS	0	0.047	0.018	48.892	-0.002	-0.002	0.000	0.000	0.000	0.000
122	A	128	SER	0	0.003	-0.002	49.425	0.001	0.001	0.000	0.000	0.000	0.000
123	A	129	ASN	0	-0.037	-0.022	49.340	0.000	0.000	0.000	0.000	0.000	0.000
124	A	130	THR	0	0.020	0.013	44.267	0.001	0.001	0.000	0.000	0.000	0.000
125	A	131	LYS	1	0.902	0.942	38.138	-0.047	-0.047	0.000	0.000	0.000	0.000
126	A	132	ASP	-1	-0.904	-0.946	40.973	0.024	0.024	0.000	0.000	0.000	0.000
127	A	133	LYS	1	1.006	1.013	43.108	-0.017	-0.017	0.000	0.000	0.000	0.000
128	A	134	ARG	1	0.879	0.928	42.304	-0.017	-0.017	0.000	0.000	0.000	0.000
129	A	135	ARG	1	0.865	0.955	35.933	-0.039	-0.039	0.000	0.000	0.000	0.000
130	A	136	MET	0	0.035	0.048	41.485	-0.001	-0.001	0.000	0.000	0.000	0.000
131	A	137	PHE	0	-0.100	-0.044	35.396	0.002	0.002	0.000	0.000	0.000	0.000
132	A	138	MET	0	0.060	0.030	34.986	-0.002	-0.002	0.000	0.000	0.000	0.000
133	A	139	THR	0	0.014	-0.019	37.551	0.000	0.000	0.000	0.000	0.000	0.000
134	A	140	GLU	-1	-0.875	-0.924	39.151	0.036	0.036	0.000	0.000	0.000	0.000
135	A	141	PHE	0	-0.020	0.012	39.997	-0.003	-0.003	0.000	0.000	0.000	0.000
136	A	142	SER	0	0.070	0.049	42.922	0.002	0.002	0.000	0.000	0.000	0.000
137	A	143	GLN	0	0.061	0.015	38.689	0.000	0.000	0.000	0.000	0.000	0.000
138	A	144	GLU	-1	-0.927	-0.952	41.369	0.039	0.039	0.000	0.000	0.000	0.000
139	A	145	GLU	-1	-0.749	-0.896	41.934	0.036	0.036	0.000	0.000	0.000	0.000
140	A	146	GLN	0	-0.065	-0.048	38.103	0.005	0.005	0.000	0.000	0.000	0.000
141	A	147	ASN	0	0.027	-0.001	37.372	0.006	0.006	0.000	0.000	0.000	0.000
142	A	148	ILE	0	-0.037	-0.003	37.669	0.003	0.003	0.000	0.000	0.000	0.000
143	A	149	VAL	0	-0.019	-0.013	34.381	0.001	0.001	0.000	0.000	0.000	0.000
144	A	150	LEU	0	-0.010	-0.018	31.890	0.003	0.003	0.000	0.000	0.000	0.000
145	A	151	ASN	0	0.042	0.018	32.851	0.008	0.008	0.000	0.000	0.000	0.000
146	A	152	TRP	0	-0.022	0.002	31.670	0.003	0.003	0.000	0.000	0.000	0.000
147	A	153	LEU	0	-0.016	-0.017	29.306	0.001	0.001	0.000	0.000	0.000	0.000
148	A	154	GLU	-1	-0.892	-0.982	28.701	0.112	0.112	0.000	0.000	0.000	0.000
149	A	155	LYS	1	0.906	0.974	29.618	-0.048	-0.048	0.000	0.000	0.000	0.000
150	A	156	ASN	0	-0.022	-0.020	30.528	-0.002	-0.002	0.000	0.000	0.000	0.000
151	A	157	ARG	1	0.923	0.972	23.141	-0.149	-0.149	0.000	0.000	0.000	0.000
152	A	158	VAL	0	0.072	0.022	23.534	0.002	0.002	0.000	0.000	0.000	0.000
153	A	159	LEU	0	-0.023	0.003	24.952	-0.004	-0.004	0.000	0.000	0.000	0.000
154	A	160	VAL	0	0.009	-0.001	26.289	-0.005	-0.005	0.000	0.000	0.000	0.000
155	A	161	LEU	0	-0.022	0.000	19.805	-0.006	-0.006	0.000	0.000	0.000	0.000
156	A	162	THR	0	-0.012	-0.018	21.790	-0.007	-0.007	0.000	0.000	0.000	0.000
157	A	163	ASP	-1	-0.703	-0.816	22.871	0.026	0.026	0.000	0.000	0.000	0.000
158	A	164	ILE	0	-0.079	-0.039	22.803	-0.009	-0.009	0.000	0.000	0.000	0.000
159	A	165	LEU	0	-0.020	-0.016	18.069	-0.006	-0.006	0.000	0.000	0.000	0.000
160	A	166	ARG	1	0.999	1.004	19.832	-0.026	-0.026	0.000	0.000	0.000	0.000
161	A	167	GLY	0	-0.018	0.009	20.819	-0.017	-0.017	0.000	0.000	0.000	0.000
162	A	168	ARG	1	0.810	0.848	24.528	-0.020	-0.020	0.000	0.000	0.000	0.000
163	A	169	GLY	0	0.013	0.004	26.538	-0.003	-0.003	0.000	0.000	0.000	0.000
164	A	170	ASP	-1	-0.856	-0.924	25.877	-0.036	-0.036	0.000	0.000	0.000	0.000
165	A	171	PHE	0	-0.029	-0.014	24.481	-0.008	-0.008	0.000	0.000	0.000	0.000
166	A	172	ALA	0	-0.055	0.012	22.612	0.001	0.001	0.000	0.000	0.000	0.000
167	A	173	ALA	0	-0.027	-0.017	18.084	-0.012	-0.012	0.000	0.000	0.000	0.000
168	A	174	GLU	-1	-0.897	-0.944	15.850	-0.027	-0.027	0.000	0.000	0.000	0.000
169	A	175	TRP	0	0.040	0.008	10.065	0.000	0.000	0.000	0.000	0.000	0.000
170	A	176	VAL	0	0.008	0.008	12.384	0.011	0.011	0.000	0.000	0.000	0.000
171	A	177	LEU	0	0.021	0.014	11.290	-0.030	-0.030	0.000	0.000	0.000	0.000
172	A	178	VAL	0	-0.049	-0.015	11.223	0.065	0.065	0.000	0.000	0.000	0.000
173	A	179	ALA	0	0.040	0.007	11.525	-0.108	-0.108	0.000	0.000	0.000	0.000
174	A	180	GLN	0	0.006	0.015	13.580	0.031	0.031	0.000	0.000	0.000	0.000
175	A	181	LYS	1	0.863	0.952	15.349	0.064	0.064	0.000	0.000	0.000	0.000
176	A	182	VAL	0	-0.038	-0.028	16.928	0.027	0.027	0.000	0.000	0.000	0.000
177	A	183	SER	0	0.021	-0.006	19.243	-0.014	-0.014	0.000	0.000	0.000	0.000
178	A	184	ASN	0	0.007	0.006	18.799	-0.012	-0.012	0.000	0.000	0.000	0.000
179	A	185	ASN	0	0.008	0.014	14.273	-0.007	-0.007	0.000	0.000	0.000	0.000
180	A	186	ALA	0	-0.023	0.006	14.273	0.023	0.023	0.000	0.000	0.000	0.000
181	A	187	ARG	1	0.962	0.978	6.097	-0.061	-0.061	0.000	0.000	0.000	0.000
182	A	188	TRP	0	-0.005	-0.003	8.307	0.018	0.018	0.000	0.000	0.000	0.000
183	A	189	ILE	0	-0.046	-0.026	4.233	-0.592	-0.523	-0.001	-0.038	-0.031	0.000
184	A	190	LEU	0	0.028	0.024	6.817	0.298	0.298	0.000	0.000	0.000	0.000
185	A	191	ARG	1	0.915	0.957	5.297	-1.265	-1.265	0.000	0.000	0.000	0.000
186	A	192	ASN	0	0.082	0.040	8.738	0.030	0.030	0.000	0.000	0.000	0.000
187	A	193	ILE	0	0.022	0.007	11.677	0.093	0.093	0.000	0.000	0.000	0.000
188	A	194	ASN	0	0.017	0.000	14.076	0.034	0.034	0.000	0.000	0.000	0.000
189	A	195	GLU	-1	-0.909	-0.961	7.788	0.635	0.635	0.000	0.000	0.000	0.000
190	A	196	VAL	0	-0.041	-0.015	11.803	0.079	0.079	0.000	0.000	0.000	0.000
191	A	197	LEU	0	-0.046	-0.032	13.361	0.002	0.002	0.000	0.000	0.000	0.000
192	A	198	GLN	0	0.033	0.019	13.910	-0.041	-0.041	0.000	0.000	0.000	0.000
193	A	199	HIS	0	-0.026	-0.025	12.545	0.079	0.079	0.000	0.000	0.000	0.000
194	A	200	TYR	0	-0.018	-0.057	14.483	-0.021	-0.021	0.000	0.000	0.000	0.000
195	A	201	GLY	0	0.048	0.019	17.647	-0.029	-0.029	0.000	0.000	0.000	0.000
196	A	202	SER	0	-0.039	-0.012	17.458	-0.015	-0.015	0.000	0.000	0.000	0.000
197	A	203	GLY	0	0.008	0.017	19.670	-0.006	-0.006	0.000	0.000	0.000	0.000
198	A	204	ASP	-1	-0.889	-0.936	22.205	0.129	0.129	0.000	0.000	0.000	0.000
199	A	205	ILE	0	0.008	0.012	25.650	0.002	0.002	0.000	0.000	0.000	0.000
200	A	206	SER	0	0.020	0.009	28.177	-0.009	-0.009	0.000	0.000	0.000	0.000
201	A	207	LEU	0	0.017	0.006	30.224	-0.002	-0.002	0.000	0.000	0.000	0.000
202	A	208	SER	0	-0.031	-0.052	29.521	0.002	0.002	0.000	0.000	0.000	0.000
203	A	209	PRO	0	0.067	0.007	30.445	-0.006	-0.006	0.000	0.000	0.000	0.000
204	A	210	ARG	1	0.904	0.962	29.472	-0.068	-0.068	0.000	0.000	0.000	0.000
205	A	211	GLY	0	0.041	0.016	33.853	-0.005	-0.005	0.000	0.000	0.000	0.000
206	A	212	SER	0	-0.009	0.026	29.822	-0.004	-0.004	0.000	0.000	0.000	0.000
207	A	213	ILE	0	0.022	0.009	29.308	0.002	0.002	0.000	0.000	0.000	0.000
208	A	214	ASN	0	-0.001	0.008	26.176	-0.002	-0.002	0.000	0.000	0.000	0.000
209	A	215	PHE	0	-0.019	-0.003	24.367	0.000	0.000	0.000	0.000	0.000	0.000
210	A	216	GLY	0	0.073	0.041	22.514	0.006	0.006	0.000	0.000	0.000	0.000
211	A	217	ARG	1	0.809	0.934	17.294	-0.283	-0.283	0.000	0.000	0.000	0.000
212	A	218	VAL	0	-0.024	-0.014	20.425	-0.009	-0.009	0.000	0.000	0.000	0.000
213	A	219	THR	0	-0.042	-0.009	22.607	-0.007	-0.007	0.000	0.000	0.000	0.000
214	A	220	ILE	0	0.018	0.013	25.749	-0.008	-0.008	0.000	0.000	0.000	0.000
215	A	221	GLN	0	-0.051	-0.038	28.904	0.006	0.006	0.000	0.000	0.000	0.000
216	A	222	ARG	1	0.882	0.967	31.583	-0.028	-0.028	0.000	0.000	0.000	0.000
217	A	223	LYS	1	0.876	0.948	31.212	-0.017	-0.017	0.000	0.000	0.000	0.000
218	A	224	GLY	0	-0.014	-0.024	33.372	0.000	0.000	0.000	0.000	0.000	0.000
219	A	225	GLY	0	-0.077	-0.058	34.823	-0.001	-0.001	0.000	0.000	0.000	0.000
220	A	226	ASP	-1	-0.777	-0.854	35.983	0.008	0.008	0.000	0.000	0.000	0.000
221	A	227	ASN	0	0.029	-0.007	37.524	-0.002	-0.002	0.000	0.000	0.000	0.000
222	A	228	GLY	0	-0.060	-0.057	39.676	0.000	0.000	0.000	0.000	0.000	0.000
223	A	229	ARG	1	0.875	0.929	37.392	-0.001	-0.001	0.000	0.000	0.000	0.000
224	A	230	GLU	-1	-0.706	-0.850	40.788	0.014	0.014	0.000	0.000	0.000	0.000
225	A	231	THR	0	-0.041	-0.014	35.731	0.003	0.003	0.000	0.000	0.000	0.000
226	A	232	ALA	0	-0.029	-0.003	36.546	0.002	0.002	0.000	0.000	0.000	0.000
227	A	233	ASN	0	0.012	-0.003	37.294	0.005	0.005	0.000	0.000	0.000	0.000
228	A	234	MET	0	-0.029	0.011	34.075	0.000	0.000	0.000	0.000	0.000	0.000
229	A	235	LEU	0	0.015	0.023	31.635	0.002	0.002	0.000	0.000	0.000	0.000
230	A	236	GLN	0	-0.051	-0.075	28.171	-0.001	-0.001	0.000	0.000	0.000	0.000
231	A	237	PHE	0	0.063	0.033	25.102	0.005	0.005	0.000	0.000	0.000	0.000
232	A	238	LYS	1	0.862	0.912	23.513	-0.058	-0.058	0.000	0.000	0.000	0.000
233	A	239	ILE	0	0.063	0.044	16.877	0.008	0.008	0.000	0.000	0.000	0.000
234	A	240	ASP	-1	-0.726	-0.818	16.746	0.121	0.121	0.000	0.000	0.000	0.000
235	A	241	PRO	0	-0.024	-0.028	15.233	0.041	0.041	0.000	0.000	0.000	0.000
236	A	242	THR	0	-0.008	-0.041	12.583	0.034	0.034	0.000	0.000	0.000	0.000
237	A	243	GLU	-1	-0.873	-0.933	11.439	0.346	0.346	0.000	0.000	0.000	0.000
238	A	244	LEU	0	0.028	-0.034	9.799	0.160	0.160	0.000	0.000	0.000	0.000
239	A	245	PHE	0	-0.079	-0.029	7.185	0.196	0.196	0.000	0.000	0.000	0.000
240	A	246	ASP	-1	-0.898	-0.941	5.844	0.867	0.867	0.000	0.000	0.000	0.000
241	A	247	ILE	0	-0.058	0.045	4.931	-0.015	0.138	-0.001	-0.005	-0.147	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:7:GLY)