FMO DATABASE

FMODB ID: GNKY1

Calculation Name: 4RLB-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4RLB

Chain ID: A

ChEMBL ID:

UniProt ID: Q5DL42

Base Structure: X-ray

Registration Date: 2023-06-20

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	213
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2146052.534275
FMO2-HF: Nuclear repulsion	2066835.230305
FMO2-HF: Total energy	-79217.30397
FMO2-MP2: Total energy	-79452.645825

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:14:ASN)

Summations of interaction energy for fragment #1(A:14:ASN)

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.
-14.829	-15.572	10.359	-4.521	-5.095	0.037

Interaction energy analysis for fragmet #1(A:14:ASN)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.012 / q_NPA : -0.011

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	16	LEU	0	0.017	-0.007	3.746	0.608	2.164	-0.018	-0.578	-0.959	0.003
4	A	17	ILE	0	-0.018	0.002	5.920	-0.041	-0.041	0.000	0.000	0.000	0.000
5	A	18	PRO	0	-0.001	0.002	8.314	0.076	0.076	0.000	0.000	0.000	0.000
6	A	19	VAL	0	-0.040	-0.032	10.712	0.107	0.107	0.000	0.000	0.000	0.000
7	A	20	GLY	0	0.027	0.014	13.467	-0.016	-0.016	0.000	0.000	0.000	0.000
8	A	21	ALA	0	-0.030	-0.008	16.991	-0.042	-0.042	0.000	0.000	0.000	0.000
9	A	22	ARG	1	0.821	0.903	17.382	-0.374	-0.374	0.000	0.000	0.000	0.000
10	A	23	ALA	0	0.000	0.025	21.580	-0.039	-0.039	0.000	0.000	0.000	0.000
11	A	24	GLU	-1	-0.757	-0.855	22.326	0.280	0.280	0.000	0.000	0.000	0.000
12	A	25	VAL	0	0.056	0.022	26.292	-0.022	-0.022	0.000	0.000	0.000	0.000
13	A	26	GLY	0	0.018	-0.006	28.804	0.018	0.018	0.000	0.000	0.000	0.000
14	A	27	THR	0	0.013	0.014	30.182	-0.005	-0.005	0.000	0.000	0.000	0.000
15	A	28	THR	0	-0.003	0.003	27.663	-0.007	-0.007	0.000	0.000	0.000	0.000
16	A	29	GLY	0	0.046	0.030	30.851	-0.009	-0.009	0.000	0.000	0.000	0.000
17	A	30	TYR	0	-0.040	-0.029	29.499	0.015	0.015	0.000	0.000	0.000	0.000
18	A	31	GLY	0	0.029	0.005	27.294	-0.018	-0.018	0.000	0.000	0.000	0.000
19	A	32	GLY	0	-0.007	-0.003	23.811	0.025	0.025	0.000	0.000	0.000	0.000
20	A	33	ALA	0	-0.025	-0.005	18.856	-0.034	-0.034	0.000	0.000	0.000	0.000
21	A	34	LEU	0	0.000	0.007	16.890	0.047	0.047	0.000	0.000	0.000	0.000
22	A	35	LEU	0	0.024	0.005	14.310	-0.018	-0.018	0.000	0.000	0.000	0.000
23	A	36	TRP	0	-0.024	-0.021	9.342	0.005	0.005	0.000	0.000	0.000	0.000
24	A	37	GLN	0	-0.026	-0.015	8.011	-0.474	-0.474	0.000	0.000	0.000	0.000
25	A	38	ALA	0	-0.004	0.011	3.029	-0.688	-0.405	0.084	-0.124	-0.244	0.000
26	A	39	ASN	0	-0.012	-0.028	1.813	-9.168	-11.752	10.294	-3.815	-3.895	0.034
27	A	40	PRO	0	-0.017	-0.015	4.979	-1.717	-1.715	-0.001	-0.004	0.003	0.000
28	A	41	TYR	0	0.012	0.011	6.096	-1.086	-1.086	0.000	0.000	0.000	0.000
29	A	42	VAL	0	0.008	0.024	5.344	-0.913	-0.913	0.000	0.000	0.000	0.000
30	A	43	GLY	0	0.053	0.024	7.197	0.744	0.744	0.000	0.000	0.000	0.000
31	A	44	LEU	0	-0.059	-0.026	9.328	-0.336	-0.336	0.000	0.000	0.000	0.000
32	A	45	ALA	0	0.056	0.034	11.576	0.112	0.112	0.000	0.000	0.000	0.000
33	A	46	LEU	0	-0.005	-0.002	15.288	-0.091	-0.091	0.000	0.000	0.000	0.000
34	A	47	GLY	0	0.021	0.004	17.698	0.046	0.046	0.000	0.000	0.000	0.000
35	A	48	TYR	0	-0.025	0.011	21.309	-0.038	-0.038	0.000	0.000	0.000	0.000
36	A	49	ASN	0	-0.095	-0.071	24.787	0.021	0.021	0.000	0.000	0.000	0.000
37	A	50	GLY	0	0.066	0.022	27.599	-0.019	-0.019	0.000	0.000	0.000	0.000
38	A	51	GLY	0	-0.006	-0.008	31.217	0.014	0.014	0.000	0.000	0.000	0.000
39	A	52	ASP	-1	-0.919	-0.952	34.657	0.052	0.052	0.000	0.000	0.000	0.000
40	A	53	ILE	0	-0.085	-0.036	34.201	0.009	0.009	0.000	0.000	0.000	0.000
41	A	54	SER	0	0.078	0.050	38.673	-0.006	-0.006	0.000	0.000	0.000	0.000
42	A	55	TRP	0	-0.096	-0.069	33.839	0.011	0.011	0.000	0.000	0.000	0.000
43	A	56	SER	0	-0.061	-0.043	39.488	0.005	0.005	0.000	0.000	0.000	0.000
44	A	57	ASP	-1	-0.820	-0.889	42.856	0.069	0.069	0.000	0.000	0.000	0.000
45	A	58	ASP	-1	-0.828	-0.888	46.434	0.058	0.058	0.000	0.000	0.000	0.000
46	A	59	LEU	0	-0.007	0.005	43.689	0.001	0.001	0.000	0.000	0.000	0.000
47	A	60	SER	0	-0.051	-0.032	47.747	-0.004	-0.004	0.000	0.000	0.000	0.000
48	A	61	ILE	0	0.007	-0.010	45.340	0.003	0.003	0.000	0.000	0.000	0.000
49	A	62	ASN	0	-0.041	-0.026	49.980	-0.003	-0.003	0.000	0.000	0.000	0.000
50	A	63	GLY	0	0.019	0.004	52.924	-0.003	-0.003	0.000	0.000	0.000	0.000
51	A	64	THR	0	-0.014	-0.005	50.084	-0.004	-0.004	0.000	0.000	0.000	0.000
52	A	65	LYS	1	0.808	0.899	50.157	-0.049	-0.049	0.000	0.000	0.000	0.000
53	A	66	TYR	0	-0.024	-0.015	44.912	-0.006	-0.006	0.000	0.000	0.000	0.000
54	A	67	ASP	-1	-0.830	-0.911	45.500	0.055	0.055	0.000	0.000	0.000	0.000
55	A	68	MET	0	-0.086	-0.052	37.548	-0.002	-0.002	0.000	0.000	0.000	0.000
56	A	69	ASP	-1	-0.816	-0.894	41.066	0.061	0.061	0.000	0.000	0.000	0.000
57	A	70	MET	0	-0.090	-0.057	34.409	-0.004	-0.004	0.000	0.000	0.000	0.000
58	A	71	ASP	-1	-0.797	-0.875	37.176	0.040	0.040	0.000	0.000	0.000	0.000
59	A	72	ASN	0	-0.091	-0.041	31.856	-0.016	-0.016	0.000	0.000	0.000	0.000
60	A	73	LYS	1	0.854	0.919	30.855	-0.020	-0.020	0.000	0.000	0.000	0.000
61	A	74	LEU	0	-0.007	0.017	24.741	-0.012	-0.012	0.000	0.000	0.000	0.000
62	A	75	ALA	0	-0.004	-0.008	23.756	0.023	0.023	0.000	0.000	0.000	0.000
63	A	76	TYR	0	-0.050	-0.041	18.724	-0.014	-0.014	0.000	0.000	0.000	0.000
64	A	77	LEU	0	0.014	0.003	14.195	0.024	0.024	0.000	0.000	0.000	0.000
65	A	78	ASN	0	-0.034	-0.025	15.355	-0.013	-0.013	0.000	0.000	0.000	0.000
66	A	79	ALA	0	0.024	0.022	10.684	0.061	0.061	0.000	0.000	0.000	0.000
67	A	80	GLU	-1	-0.831	-0.902	11.382	0.712	0.712	0.000	0.000	0.000	0.000
68	A	81	ILE	0	-0.027	-0.030	9.474	0.232	0.232	0.000	0.000	0.000	0.000
69	A	82	ARG	1	0.870	0.927	10.984	-1.197	-1.197	0.000	0.000	0.000	0.000
70	A	83	PRO	0	-0.014	-0.009	11.694	0.190	0.190	0.000	0.000	0.000	0.000
71	A	84	TRP	0	0.021	0.006	13.371	0.027	0.027	0.000	0.000	0.000	0.000
72	A	85	GLY	0	0.045	0.023	11.126	-0.047	-0.047	0.000	0.000	0.000	0.000
73	A	86	ALA	0	-0.031	-0.016	10.418	0.186	0.186	0.000	0.000	0.000	0.000
74	A	87	SER	0	-0.065	-0.018	12.132	-0.185	-0.185	0.000	0.000	0.000	0.000
75	A	88	THR	0	0.028	0.001	15.912	0.053	0.053	0.000	0.000	0.000	0.000
76	A	89	ASN	0	0.014	0.006	18.365	-0.046	-0.046	0.000	0.000	0.000	0.000
77	A	90	PRO	0	0.058	0.017	19.163	0.056	0.056	0.000	0.000	0.000	0.000
78	A	91	TRP	0	0.005	-0.007	20.118	0.020	0.020	0.000	0.000	0.000	0.000
79	A	92	ALA	0	0.021	0.008	18.616	-0.021	-0.021	0.000	0.000	0.000	0.000
80	A	93	GLN	0	-0.023	-0.012	13.537	-0.076	-0.076	0.000	0.000	0.000	0.000
81	A	94	GLY	0	0.002	0.002	15.343	0.107	0.107	0.000	0.000	0.000	0.000
82	A	95	LEU	0	-0.038	-0.001	17.834	-0.039	-0.039	0.000	0.000	0.000	0.000
83	A	96	TYR	0	-0.071	-0.059	14.851	0.137	0.137	0.000	0.000	0.000	0.000
84	A	97	VAL	0	0.002	0.014	15.438	-0.082	-0.082	0.000	0.000	0.000	0.000
85	A	98	ALA	0	0.012	0.007	14.954	0.065	0.065	0.000	0.000	0.000	0.000
86	A	99	ALA	0	0.007	-0.012	15.020	-0.049	-0.049	0.000	0.000	0.000	0.000
87	A	100	GLY	0	-0.022	-0.020	15.176	-0.016	-0.016	0.000	0.000	0.000	0.000
88	A	101	ALA	0	-0.019	0.001	17.362	-0.014	-0.014	0.000	0.000	0.000	0.000
89	A	102	ALA	0	-0.026	-0.015	20.405	0.019	0.019	0.000	0.000	0.000	0.000
90	A	103	TYR	0	0.017	0.049	23.235	-0.018	-0.018	0.000	0.000	0.000	0.000
91	A	104	VAL	0	-0.087	-0.073	26.140	0.024	0.024	0.000	0.000	0.000	0.000
92	A	105	ASP	-1	-0.773	-0.870	28.991	-0.013	-0.013	0.000	0.000	0.000	0.000
93	A	106	ASN	0	0.002	-0.014	30.547	0.007	0.007	0.000	0.000	0.000	0.000
94	A	107	GLN	0	-0.026	0.004	34.016	-0.008	-0.008	0.000	0.000	0.000	0.000
95	A	108	TYR	0	0.021	-0.003	32.730	0.006	0.006	0.000	0.000	0.000	0.000
96	A	109	ASP	-1	-0.749	-0.849	39.264	0.018	0.018	0.000	0.000	0.000	0.000
97	A	110	LEU	0	-0.037	-0.021	40.342	0.006	0.006	0.000	0.000	0.000	0.000
98	A	111	THR	0	-0.008	-0.016	44.190	-0.006	-0.006	0.000	0.000	0.000	0.000
99	A	112	LYS	1	0.931	0.988	46.475	-0.030	-0.030	0.000	0.000	0.000	0.000
100	A	113	ASN	0	0.042	0.019	49.325	-0.006	-0.006	0.000	0.000	0.000	0.000
101	A	114	VAL	0	-0.027	-0.021	52.537	0.003	0.003	0.000	0.000	0.000	0.000
102	A	115	GLY	0	0.062	0.035	54.474	-0.002	-0.002	0.000	0.000	0.000	0.000
103	A	116	THR	0	-0.008	-0.039	57.313	-0.001	-0.001	0.000	0.000	0.000	0.000
104	A	117	ASN	0	-0.108	-0.049	60.238	0.000	0.000	0.000	0.000	0.000	0.000
105	A	118	ALA	0	0.008	0.032	55.488	0.001	0.001	0.000	0.000	0.000	0.000
106	A	119	SER	0	-0.070	-0.055	55.358	-0.003	-0.003	0.000	0.000	0.000	0.000
107	A	120	VAL	0	0.026	0.017	50.147	0.003	0.003	0.000	0.000	0.000	0.000
108	A	121	GLU	-1	-0.827	-0.897	49.952	0.021	0.021	0.000	0.000	0.000	0.000
109	A	122	ILE	0	-0.016	-0.012	47.971	0.002	0.002	0.000	0.000	0.000	0.000
110	A	123	ASP	-1	-0.769	-0.863	47.727	-0.006	-0.006	0.000	0.000	0.000	0.000
111	A	124	GLY	0	0.005	0.005	48.720	-0.002	-0.002	0.000	0.000	0.000	0.000
112	A	125	ASN	0	-0.002	0.026	50.818	0.001	0.001	0.000	0.000	0.000	0.000
113	A	126	ARG	1	0.837	0.894	53.087	-0.019	-0.019	0.000	0.000	0.000	0.000
114	A	127	PHE	0	0.020	0.011	53.464	-0.001	-0.001	0.000	0.000	0.000	0.000
115	A	128	ASN	0	-0.033	-0.025	56.494	0.003	0.003	0.000	0.000	0.000	0.000
116	A	129	GLY	0	0.042	0.032	58.336	-0.002	-0.002	0.000	0.000	0.000	0.000
117	A	130	GLY	0	0.013	0.022	59.372	-0.001	-0.001	0.000	0.000	0.000	0.000
118	A	131	ALA	0	0.027	-0.006	62.744	0.002	0.002	0.000	0.000	0.000	0.000
119	A	132	ASN	0	-0.052	-0.030	62.895	0.000	0.000	0.000	0.000	0.000	0.000
120	A	133	GLY	0	0.036	0.040	58.877	0.001	0.001	0.000	0.000	0.000	0.000
121	A	134	VAL	0	-0.045	-0.024	55.485	-0.002	-0.002	0.000	0.000	0.000	0.000
122	A	135	SER	0	-0.021	-0.024	53.460	0.002	0.002	0.000	0.000	0.000	0.000
123	A	136	ILE	0	-0.026	-0.021	49.367	-0.003	-0.003	0.000	0.000	0.000	0.000
124	A	137	ALA	0	0.010	0.009	48.357	0.004	0.004	0.000	0.000	0.000	0.000
125	A	138	GLY	0	0.007	-0.009	45.080	-0.004	-0.004	0.000	0.000	0.000	0.000
126	A	139	ASN	0	-0.048	-0.021	42.976	0.000	0.000	0.000	0.000	0.000	0.000
127	A	140	LEU	0	-0.020	-0.020	38.200	-0.005	-0.005	0.000	0.000	0.000	0.000
128	A	141	LYS	1	0.813	0.885	35.645	0.007	0.007	0.000	0.000	0.000	0.000
129	A	142	TYR	0	-0.024	-0.023	32.738	-0.003	-0.003	0.000	0.000	0.000	0.000
130	A	143	ASP	-1	-0.773	-0.875	32.972	-0.017	-0.017	0.000	0.000	0.000	0.000
131	A	144	ASN	0	-0.066	-0.055	28.598	-0.019	-0.019	0.000	0.000	0.000	0.000
132	A	145	ASP	-1	-0.864	-0.925	27.883	-0.080	-0.080	0.000	0.000	0.000	0.000
133	A	146	ILE	0	-0.070	-0.035	21.413	-0.009	-0.009	0.000	0.000	0.000	0.000
134	A	147	ALA	0	0.025	0.021	25.214	-0.012	-0.012	0.000	0.000	0.000	0.000
135	A	148	PRO	0	-0.013	-0.008	21.935	0.008	0.008	0.000	0.000	0.000	0.000
136	A	149	TYR	0	-0.057	-0.060	19.411	0.016	0.016	0.000	0.000	0.000	0.000
137	A	150	ILE	0	-0.023	-0.007	19.277	-0.019	-0.019	0.000	0.000	0.000	0.000
138	A	151	GLY	0	0.057	0.022	19.838	0.002	0.002	0.000	0.000	0.000	0.000
139	A	152	PHE	0	-0.044	-0.019	19.649	0.012	0.012	0.000	0.000	0.000	0.000
140	A	153	GLY	0	0.052	0.028	19.726	-0.023	-0.023	0.000	0.000	0.000	0.000
141	A	154	PHE	0	-0.057	-0.027	20.052	0.038	0.038	0.000	0.000	0.000	0.000
142	A	155	ALA	0	0.036	0.006	17.677	-0.029	-0.029	0.000	0.000	0.000	0.000
143	A	156	PRO	0	-0.008	0.013	17.744	0.119	0.119	0.000	0.000	0.000	0.000
144	A	157	LYS	1	0.893	0.959	14.114	-1.208	-1.208	0.000	0.000	0.000	0.000
145	A	158	PHE	0	0.012	-0.001	18.193	-0.009	-0.009	0.000	0.000	0.000	0.000
146	A	159	SER	0	0.011	0.010	19.819	-0.029	-0.029	0.000	0.000	0.000	0.000
147	A	160	LYS	1	0.920	0.963	15.268	-1.058	-1.058	0.000	0.000	0.000	0.000
148	A	161	ASN	0	0.019	-0.006	18.094	0.079	0.079	0.000	0.000	0.000	0.000
149	A	162	TRP	0	0.039	0.027	20.641	-0.023	-0.023	0.000	0.000	0.000	0.000
150	A	163	GLY	0	-0.017	-0.005	20.794	0.055	0.055	0.000	0.000	0.000	0.000
151	A	164	VAL	0	0.020	0.018	21.734	-0.034	-0.034	0.000	0.000	0.000	0.000
152	A	165	PHE	0	-0.035	-0.014	20.733	0.063	0.063	0.000	0.000	0.000	0.000
153	A	166	GLY	0	0.036	0.022	22.626	-0.039	-0.039	0.000	0.000	0.000	0.000
154	A	167	GLU	-1	-0.844	-0.883	19.745	0.309	0.309	0.000	0.000	0.000	0.000
155	A	168	VAL	0	0.000	0.001	23.453	-0.024	-0.024	0.000	0.000	0.000	0.000
156	A	169	GLY	0	0.043	0.014	23.752	0.012	0.012	0.000	0.000	0.000	0.000
157	A	170	ALA	0	-0.040	-0.016	24.381	-0.003	-0.003	0.000	0.000	0.000	0.000
158	A	171	TYR	0	0.042	0.018	22.974	-0.010	-0.010	0.000	0.000	0.000	0.000
159	A	172	TYR	0	-0.025	0.003	25.740	0.006	0.006	0.000	0.000	0.000	0.000
160	A	173	SER	0	-0.006	-0.018	27.665	-0.013	-0.013	0.000	0.000	0.000	0.000
161	A	174	GLY	0	0.021	0.022	29.867	-0.009	-0.009	0.000	0.000	0.000	0.000
162	A	175	ASN	0	-0.083	-0.060	32.814	0.001	0.001	0.000	0.000	0.000	0.000
163	A	176	PRO	0	-0.004	0.018	36.162	-0.004	-0.004	0.000	0.000	0.000	0.000
164	A	177	LYS	1	0.868	0.920	37.398	0.028	0.028	0.000	0.000	0.000	0.000
165	A	178	VAL	0	-0.011	-0.019	40.621	0.005	0.005	0.000	0.000	0.000	0.000
166	A	179	SER	0	-0.019	0.003	42.944	-0.003	-0.003	0.000	0.000	0.000	0.000
167	A	180	LEU	0	-0.045	-0.020	44.920	0.005	0.005	0.000	0.000	0.000	0.000
168	A	181	ALA	0	0.020	0.018	48.405	-0.002	-0.002	0.000	0.000	0.000	0.000
169	A	182	SER	0	-0.022	-0.038	51.611	0.004	0.004	0.000	0.000	0.000	0.000
170	A	183	ASN	0	0.005	0.009	54.396	-0.002	-0.002	0.000	0.000	0.000	0.000
171	A	184	ASN	0	-0.011	-0.027	57.459	-0.002	-0.002	0.000	0.000	0.000	0.000
172	A	185	ASP	-1	-0.770	-0.861	56.105	0.006	0.006	0.000	0.000	0.000	0.000
173	A	186	ALA	0	-0.010	-0.010	58.607	-0.001	-0.001	0.000	0.000	0.000	0.000
174	A	187	LEU	0	-0.037	-0.006	58.585	-0.001	-0.001	0.000	0.000	0.000	0.000
175	A	188	ILE	0	-0.014	-0.015	59.734	-0.001	-0.001	0.000	0.000	0.000	0.000
176	A	189	GLY	0	0.041	0.029	57.686	0.002	0.002	0.000	0.000	0.000	0.000
177	A	190	SER	0	-0.051	-0.027	56.969	-0.001	-0.001	0.000	0.000	0.000	0.000
178	A	191	ASP	-1	-0.842	-0.917	55.106	0.001	0.001	0.000	0.000	0.000	0.000
179	A	192	GLY	0	-0.002	-0.002	58.485	-0.002	-0.002	0.000	0.000	0.000	0.000
180	A	193	ARG	1	0.695	0.826	51.360	0.001	0.001	0.000	0.000	0.000	0.000
181	A	194	THR	0	0.041	0.014	58.495	0.002	0.002	0.000	0.000	0.000	0.000
182	A	195	LEU	0	0.036	0.034	53.400	-0.001	-0.001	0.000	0.000	0.000	0.000
183	A	196	GLY	0	0.050	0.015	54.387	0.000	0.000	0.000	0.000	0.000	0.000
184	A	197	LYS	1	0.841	0.924	53.918	0.010	0.010	0.000	0.000	0.000	0.000
185	A	198	THR	0	-0.018	-0.027	51.436	-0.002	-0.002	0.000	0.000	0.000	0.000
186	A	199	LEU	0	0.012	0.009	49.643	0.000	0.000	0.000	0.000	0.000	0.000
187	A	200	ASP	-1	-0.831	-0.891	49.404	-0.015	-0.015	0.000	0.000	0.000	0.000
188	A	201	ASP	-1	-0.798	-0.894	49.398	-0.014	-0.014	0.000	0.000	0.000	0.000
189	A	202	GLN	0	-0.068	-0.035	43.811	0.000	0.000	0.000	0.000	0.000	0.000
190	A	203	GLU	-1	-0.831	-0.920	44.953	-0.009	-0.009	0.000	0.000	0.000	0.000
191	A	204	ARG	1	0.818	0.895	44.574	0.016	0.016	0.000	0.000	0.000	0.000
192	A	205	LYS	1	0.855	0.909	43.207	0.006	0.006	0.000	0.000	0.000	0.000
193	A	206	ILE	0	-0.013	0.002	39.619	-0.003	-0.003	0.000	0.000	0.000	0.000
194	A	207	ALA	0	0.044	0.029	39.569	-0.003	-0.003	0.000	0.000	0.000	0.000
195	A	208	ASN	0	-0.085	-0.052	40.117	-0.010	-0.010	0.000	0.000	0.000	0.000
196	A	209	ASP	-1	-0.841	-0.921	39.146	-0.027	-0.027	0.000	0.000	0.000	0.000
197	A	210	ASP	-1	-0.834	-0.923	34.571	-0.063	-0.063	0.000	0.000	0.000	0.000
198	A	211	LYS	1	0.808	0.913	34.252	0.010	0.010	0.000	0.000	0.000	0.000
199	A	212	TYR	0	0.003	-0.016	34.297	0.006	0.006	0.000	0.000	0.000	0.000
200	A	213	LYS	1	0.825	0.934	32.206	0.061	0.061	0.000	0.000	0.000	0.000
201	A	214	TRP	0	-0.043	-0.011	25.407	-0.006	-0.006	0.000	0.000	0.000	0.000
202	A	215	LEU	0	0.009	0.016	29.583	0.006	0.006	0.000	0.000	0.000	0.000
203	A	216	PRO	0	-0.012	-0.005	28.740	0.005	0.005	0.000	0.000	0.000	0.000
204	A	217	VAL	0	-0.005	-0.009	25.540	0.000	0.000	0.000	0.000	0.000	0.000
205	A	218	GLY	0	0.021	0.009	27.275	0.008	0.008	0.000	0.000	0.000	0.000
206	A	219	LYS	1	0.823	0.918	22.309	-0.199	-0.199	0.000	0.000	0.000	0.000
207	A	220	VAL	0	0.014	0.006	25.735	0.022	0.022	0.000	0.000	0.000	0.000
208	A	221	GLY	0	0.043	0.014	25.135	-0.022	-0.022	0.000	0.000	0.000	0.000
209	A	222	VAL	0	-0.068	-0.029	24.095	0.027	0.027	0.000	0.000	0.000	0.000
210	A	223	ASN	0	-0.007	-0.010	18.804	-0.044	-0.044	0.000	0.000	0.000	0.000
211	A	224	PHE	0	0.009	-0.010	20.305	0.000	0.000	0.000	0.000	0.000	0.000
212	A	225	TYR	0	-0.016	-0.019	15.567	0.036	0.036	0.000	0.000	0.000	0.000
213	A	226	TRP	0	0.010	0.011	17.272	0.001	0.001	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:14:ASN)