FMO DATABASE

FMODB ID: 2N3ZR

Calculation Name: 3CKF-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 3CKF

Chain ID: A

ChEMBL ID:

UniProt ID: Q45040

Base Structure: X-ray

Registration Date: 2023-09-23

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

Apendix: None

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
Remarks

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	223
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2230253.227565
FMO2-HF: Nuclear repulsion	2149390.137071
FMO2-HF: Total energy	-80863.090495
FMO2-MP2: Total energy	-81102.664639

3D Structure Molmil

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:28:ASN)

Summations of interaction energy for fragment #1(A:28: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.
2.271	6.214	0.008	-1.869	-2.082	-0.001

Interaction energy analysis for fragmet #1(A:28:ASN)

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 : -0.019

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	30	VAL	0	-0.025	-0.006	3.700	3.199	6.069	-0.008	-1.454	-1.407	-0.001
4	A	31	SER	0	0.011	0.012	6.515	-0.641	-0.641	0.000	0.000	0.000	0.000
5	A	32	VAL	0	-0.037	-0.016	8.900	-0.082	-0.082	0.000	0.000	0.000	0.000
6	A	33	ASP	-1	-0.841	-0.908	12.383	0.985	0.985	0.000	0.000	0.000	0.000
7	A	34	LEU	0	-0.005	-0.001	15.512	-0.111	-0.111	0.000	0.000	0.000	0.000
8	A	35	PRO	0	0.041	0.016	18.319	0.038	0.038	0.000	0.000	0.000	0.000
9	A	36	GLY	0	-0.008	-0.014	21.651	-0.002	-0.002	0.000	0.000	0.000	0.000
10	A	37	SER	0	-0.073	-0.028	19.814	-0.011	-0.011	0.000	0.000	0.000	0.000
11	A	38	MET	0	-0.006	0.019	17.980	0.046	0.046	0.000	0.000	0.000	0.000
12	A	39	LYS	1	0.831	0.887	12.474	-1.106	-1.106	0.000	0.000	0.000	0.000
13	A	40	VAL	0	-0.018	0.007	11.975	-0.079	-0.079	0.000	0.000	0.000	0.000
14	A	41	LEU	0	-0.015	-0.003	6.219	0.346	0.346	0.000	0.000	0.000	0.000
15	A	42	VAL	0	0.037	0.014	8.366	-0.416	-0.416	0.000	0.000	0.000	0.000
16	A	43	SER	0	-0.017	-0.011	4.645	0.316	0.349	-0.001	-0.034	0.002	0.000
17	A	44	LYS	1	0.938	0.957	3.178	1.290	2.184	0.018	-0.370	-0.542	0.000
18	A	45	SER	0	-0.020	-0.016	4.570	0.813	0.959	-0.001	-0.011	-0.135	0.000
19	A	46	SER	0	0.029	0.039	6.411	-0.395	-0.395	0.000	0.000	0.000	0.000
20	A	47	ASN	0	-0.007	-0.026	8.838	-0.152	-0.152	0.000	0.000	0.000	0.000
21	A	48	ALA	0	0.001	-0.007	10.413	0.141	0.141	0.000	0.000	0.000	0.000
22	A	49	ASP	-1	-0.894	-0.929	13.660	-0.736	-0.736	0.000	0.000	0.000	0.000
23	A	50	GLY	0	-0.035	-0.016	13.506	0.104	0.104	0.000	0.000	0.000	0.000
24	A	51	LYS	1	0.816	0.895	13.077	0.595	0.595	0.000	0.000	0.000	0.000
25	A	52	TYR	0	-0.010	-0.003	8.375	-0.267	-0.267	0.000	0.000	0.000	0.000
26	A	53	ASP	-1	-0.880	-0.935	7.222	-1.752	-1.752	0.000	0.000	0.000	0.000
27	A	54	LEU	0	-0.045	-0.038	8.706	-0.013	-0.013	0.000	0.000	0.000	0.000
28	A	55	ILE	0	0.031	0.009	8.703	-0.027	-0.027	0.000	0.000	0.000	0.000
29	A	56	ALA	0	0.027	0.011	11.249	0.227	0.227	0.000	0.000	0.000	0.000
30	A	57	THR	0	0.011	0.020	13.629	-0.043	-0.043	0.000	0.000	0.000	0.000
31	A	58	VAL	0	-0.007	-0.013	15.926	0.047	0.047	0.000	0.000	0.000	0.000
32	A	59	ASP	-1	-0.871	-0.935	19.468	0.200	0.200	0.000	0.000	0.000	0.000
33	A	60	ALA	0	-0.041	-0.030	19.559	-0.027	-0.027	0.000	0.000	0.000	0.000
34	A	61	LEU	0	-0.014	0.010	19.625	-0.006	-0.006	0.000	0.000	0.000	0.000
35	A	62	GLU	-1	-0.945	-0.975	12.391	0.360	0.360	0.000	0.000	0.000	0.000
36	A	63	LEU	0	-0.055	-0.024	15.491	-0.073	-0.073	0.000	0.000	0.000	0.000
37	A	64	SER	0	0.034	0.002	12.797	0.003	0.003	0.000	0.000	0.000	0.000
38	A	65	GLY	0	0.021	0.009	12.978	0.059	0.059	0.000	0.000	0.000	0.000
39	A	66	THR	0	-0.018	0.003	12.045	-0.102	-0.102	0.000	0.000	0.000	0.000
40	A	67	SER	0	-0.038	-0.028	13.373	0.130	0.130	0.000	0.000	0.000	0.000
41	A	68	ASP	-1	-0.855	-0.917	14.087	-0.526	-0.526	0.000	0.000	0.000	0.000
42	A	69	LYS	1	0.821	0.925	15.507	0.242	0.242	0.000	0.000	0.000	0.000
43	A	70	ASN	0	0.024	0.004	11.123	0.004	0.004	0.000	0.000	0.000	0.000
44	A	71	ASN	0	-0.011	-0.001	11.763	-0.001	-0.001	0.000	0.000	0.000	0.000
45	A	72	GLY	0	0.059	0.029	13.128	0.141	0.141	0.000	0.000	0.000	0.000
46	A	73	SER	0	-0.017	-0.018	14.017	0.014	0.014	0.000	0.000	0.000	0.000
47	A	74	GLY	0	0.033	0.025	15.996	-0.099	-0.099	0.000	0.000	0.000	0.000
48	A	75	VAL	0	-0.028	-0.016	17.699	0.068	0.068	0.000	0.000	0.000	0.000
49	A	76	LEU	0	-0.021	0.002	13.694	-0.054	-0.054	0.000	0.000	0.000	0.000
50	A	77	GLU	-1	-0.853	-0.939	17.352	-0.110	-0.110	0.000	0.000	0.000	0.000
51	A	78	GLY	0	0.072	0.030	18.081	-0.012	-0.012	0.000	0.000	0.000	0.000
52	A	79	VAL	0	-0.056	-0.026	20.348	-0.003	-0.003	0.000	0.000	0.000	0.000
53	A	80	LYS	1	0.961	0.995	23.058	-0.076	-0.076	0.000	0.000	0.000	0.000
54	A	81	ALA	0	0.040	0.011	25.163	-0.017	-0.017	0.000	0.000	0.000	0.000
55	A	82	ASP	-1	-0.872	-0.913	26.912	0.048	0.048	0.000	0.000	0.000	0.000
56	A	83	ALA	0	0.001	-0.008	28.073	-0.009	-0.009	0.000	0.000	0.000	0.000
57	A	84	SER	0	-0.074	-0.057	28.186	-0.014	-0.014	0.000	0.000	0.000	0.000
58	A	85	LYS	1	0.895	0.959	25.497	0.086	0.086	0.000	0.000	0.000	0.000
59	A	86	VAL	0	-0.005	-0.008	22.392	0.014	0.014	0.000	0.000	0.000	0.000
60	A	87	LYS	1	0.868	0.942	21.803	0.104	0.104	0.000	0.000	0.000	0.000
61	A	88	LEU	0	0.007	0.005	17.479	0.028	0.028	0.000	0.000	0.000	0.000
62	A	89	THR	0	-0.007	-0.005	19.947	-0.050	-0.050	0.000	0.000	0.000	0.000
63	A	90	ILE	0	-0.022	-0.003	16.497	0.042	0.042	0.000	0.000	0.000	0.000
64	A	91	SER	0	0.014	-0.014	20.375	-0.036	-0.036	0.000	0.000	0.000	0.000
65	A	92	ASP	-1	-0.778	-0.909	20.696	-0.136	-0.136	0.000	0.000	0.000	0.000
66	A	93	ASP	-1	-0.862	-0.913	20.444	0.036	0.036	0.000	0.000	0.000	0.000
67	A	94	LEU	0	-0.057	-0.030	17.060	0.037	0.037	0.000	0.000	0.000	0.000
68	A	95	GLY	0	-0.007	0.011	21.022	0.043	0.043	0.000	0.000	0.000	0.000
69	A	96	GLN	0	-0.042	-0.045	23.876	0.002	0.002	0.000	0.000	0.000	0.000
70	A	97	THR	0	0.027	0.021	20.569	0.000	0.000	0.000	0.000	0.000	0.000
71	A	98	THR	0	-0.038	-0.022	23.519	0.006	0.006	0.000	0.000	0.000	0.000
72	A	99	LEU	0	0.017	0.019	21.901	-0.010	-0.010	0.000	0.000	0.000	0.000
73	A	100	GLU	-1	-0.881	-0.940	24.835	-0.011	-0.011	0.000	0.000	0.000	0.000
74	A	101	VAL	0	0.002	0.003	25.958	-0.002	-0.002	0.000	0.000	0.000	0.000
75	A	102	PHE	0	0.013	-0.002	26.951	-0.001	-0.001	0.000	0.000	0.000	0.000
76	A	103	LYS	1	0.957	0.967	30.106	0.011	0.011	0.000	0.000	0.000	0.000
77	A	104	SER	0	0.057	0.029	30.159	-0.008	-0.008	0.000	0.000	0.000	0.000
78	A	105	ASP	-1	-0.812	-0.876	30.259	-0.051	-0.051	0.000	0.000	0.000	0.000
79	A	106	GLY	0	-0.094	-0.047	29.583	-0.013	-0.013	0.000	0.000	0.000	0.000
80	A	107	SER	0	-0.040	-0.037	30.275	0.000	0.000	0.000	0.000	0.000	0.000
81	A	108	THR	0	-0.012	-0.015	33.467	0.006	0.006	0.000	0.000	0.000	0.000
82	A	109	LEU	0	-0.005	0.015	30.403	0.004	0.004	0.000	0.000	0.000	0.000
83	A	110	VAL	0	-0.034	-0.023	32.152	0.002	0.002	0.000	0.000	0.000	0.000
84	A	111	SER	0	-0.034	-0.039	29.951	0.010	0.010	0.000	0.000	0.000	0.000
85	A	112	LYS	1	0.887	0.941	29.258	-0.018	-0.018	0.000	0.000	0.000	0.000
86	A	113	LYS	1	0.844	0.934	24.738	-0.204	-0.204	0.000	0.000	0.000	0.000
87	A	114	VAL	0	0.033	0.015	27.074	0.000	0.000	0.000	0.000	0.000	0.000
88	A	115	THR	0	-0.029	-0.017	24.305	-0.001	-0.001	0.000	0.000	0.000	0.000
89	A	116	ARG	1	0.840	0.903	26.042	-0.136	-0.136	0.000	0.000	0.000	0.000
90	A	117	ALA	0	0.110	0.057	25.094	0.025	0.025	0.000	0.000	0.000	0.000
91	A	118	ASP	-1	-0.784	-0.831	25.483	0.192	0.192	0.000	0.000	0.000	0.000
92	A	119	GLY	0	-0.017	-0.024	25.496	0.022	0.022	0.000	0.000	0.000	0.000
93	A	120	THR	0	-0.134	-0.080	26.381	0.000	0.000	0.000	0.000	0.000	0.000
94	A	121	ARG	1	0.851	0.896	27.392	-0.207	-0.207	0.000	0.000	0.000	0.000
95	A	122	LEU	0	-0.008	0.013	30.063	-0.004	-0.004	0.000	0.000	0.000	0.000
96	A	123	GLU	-1	-0.836	-0.904	30.344	0.163	0.163	0.000	0.000	0.000	0.000
97	A	124	TYR	0	0.010	-0.010	32.652	-0.004	-0.004	0.000	0.000	0.000	0.000
98	A	125	THR	0	0.016	-0.009	33.494	-0.001	-0.001	0.000	0.000	0.000	0.000
99	A	126	GLY	0	-0.010	-0.010	35.745	-0.003	-0.003	0.000	0.000	0.000	0.000
100	A	127	ILE	0	-0.025	-0.004	33.938	-0.002	-0.002	0.000	0.000	0.000	0.000
101	A	128	LYS	1	0.901	0.959	38.047	-0.034	-0.034	0.000	0.000	0.000	0.000
102	A	129	SER	0	0.026	0.005	39.979	-0.001	-0.001	0.000	0.000	0.000	0.000
103	A	130	ASP	-1	-0.843	-0.894	41.421	0.008	0.008	0.000	0.000	0.000	0.000
104	A	131	GLY	0	-0.008	-0.003	38.951	0.000	0.000	0.000	0.000	0.000	0.000
105	A	132	SER	0	-0.065	-0.048	39.793	0.006	0.006	0.000	0.000	0.000	0.000
106	A	133	GLY	0	0.032	0.000	39.360	-0.001	-0.001	0.000	0.000	0.000	0.000
107	A	134	LYS	1	0.877	0.949	39.140	-0.053	-0.053	0.000	0.000	0.000	0.000
108	A	135	ALA	0	0.021	0.007	37.236	0.001	0.001	0.000	0.000	0.000	0.000
109	A	136	LYS	1	0.851	0.919	34.778	-0.115	-0.115	0.000	0.000	0.000	0.000
110	A	137	GLU	-1	-0.734	-0.840	34.660	0.107	0.107	0.000	0.000	0.000	0.000
111	A	138	VAL	0	-0.019	-0.015	31.365	0.001	0.001	0.000	0.000	0.000	0.000
112	A	139	LEU	0	0.004	-0.003	32.115	0.009	0.009	0.000	0.000	0.000	0.000
113	A	140	LYS	1	0.896	0.934	28.163	-0.227	-0.227	0.000	0.000	0.000	0.000
114	A	141	GLY	0	0.054	0.036	33.349	-0.007	-0.007	0.000	0.000	0.000	0.000
115	A	142	TYR	0	-0.066	-0.033	36.095	-0.011	-0.011	0.000	0.000	0.000	0.000
116	A	143	VAL	0	0.002	0.003	35.468	0.007	0.007	0.000	0.000	0.000	0.000
117	A	144	LEU	0	-0.042	-0.005	37.796	-0.007	-0.007	0.000	0.000	0.000	0.000
118	A	145	GLU	-1	-0.765	-0.875	38.934	0.108	0.108	0.000	0.000	0.000	0.000
119	A	146	GLY	0	0.011	-0.004	41.144	-0.004	-0.004	0.000	0.000	0.000	0.000
120	A	147	THR	0	-0.049	-0.014	41.959	0.001	0.001	0.000	0.000	0.000	0.000
121	A	148	LEU	0	-0.017	0.001	36.877	0.002	0.002	0.000	0.000	0.000	0.000
122	A	149	THR	0	-0.024	-0.016	40.892	-0.004	-0.004	0.000	0.000	0.000	0.000
123	A	150	ALA	0	0.033	0.009	40.525	0.001	0.001	0.000	0.000	0.000	0.000
124	A	151	GLU	-1	-0.965	-0.972	40.721	0.015	0.015	0.000	0.000	0.000	0.000
125	A	152	LYS	1	0.897	0.947	40.851	-0.032	-0.032	0.000	0.000	0.000	0.000
126	A	153	THR	0	0.004	0.023	38.032	0.002	0.002	0.000	0.000	0.000	0.000
127	A	154	THR	0	-0.010	-0.014	40.734	-0.001	-0.001	0.000	0.000	0.000	0.000
128	A	155	LEU	0	-0.052	-0.017	38.187	0.001	0.001	0.000	0.000	0.000	0.000
129	A	156	VAL	0	0.011	-0.004	42.634	-0.003	-0.003	0.000	0.000	0.000	0.000
130	A	157	VAL	0	0.004	0.013	44.517	0.005	0.005	0.000	0.000	0.000	0.000
131	A	158	LYS	1	0.909	0.946	47.063	-0.056	-0.056	0.000	0.000	0.000	0.000
132	A	159	GLU	-1	-0.850	-0.928	50.689	0.077	0.077	0.000	0.000	0.000	0.000
133	A	160	GLY	0	0.002	0.019	52.943	-0.002	-0.002	0.000	0.000	0.000	0.000
134	A	161	THR	0	-0.057	-0.056	56.320	0.000	0.000	0.000	0.000	0.000	0.000
135	A	162	VAL	0	0.009	0.021	52.657	-0.003	-0.003	0.000	0.000	0.000	0.000
136	A	163	THR	0	-0.047	-0.023	50.440	0.003	0.003	0.000	0.000	0.000	0.000
137	A	164	LEU	0	0.009	0.014	45.783	-0.003	-0.003	0.000	0.000	0.000	0.000
138	A	165	SER	0	0.020	-0.007	46.460	0.004	0.004	0.000	0.000	0.000	0.000
139	A	166	LYS	1	0.867	0.928	36.902	-0.099	-0.099	0.000	0.000	0.000	0.000
140	A	167	ASN	0	-0.027	-0.015	42.605	0.000	0.000	0.000	0.000	0.000	0.000
141	A	168	ILE	0	0.007	-0.001	36.422	0.003	0.003	0.000	0.000	0.000	0.000
142	A	169	SER	0	0.066	0.038	38.748	-0.003	-0.003	0.000	0.000	0.000	0.000
143	A	170	LYS	1	1.018	0.995	35.109	0.018	0.018	0.000	0.000	0.000	0.000
144	A	171	SER	0	-0.033	-0.019	34.155	0.001	0.001	0.000	0.000	0.000	0.000
145	A	172	GLY	0	-0.002	-0.002	34.141	0.004	0.004	0.000	0.000	0.000	0.000
146	A	173	GLU	-1	-0.979	-0.978	35.328	0.035	0.035	0.000	0.000	0.000	0.000
147	A	174	VAL	0	0.006	-0.002	37.562	0.000	0.000	0.000	0.000	0.000	0.000
148	A	175	SER	0	0.004	0.003	40.250	-0.003	-0.003	0.000	0.000	0.000	0.000
149	A	176	VAL	0	-0.028	-0.017	43.628	0.003	0.003	0.000	0.000	0.000	0.000
150	A	177	GLU	-1	-0.860	-0.914	46.111	0.035	0.035	0.000	0.000	0.000	0.000
151	A	178	LEU	0	-0.003	-0.011	49.376	0.004	0.004	0.000	0.000	0.000	0.000
152	A	179	ASN	0	-0.026	-0.002	52.058	-0.005	-0.005	0.000	0.000	0.000	0.000
153	A	180	ASP	-1	-0.656	-0.814	55.095	0.049	0.049	0.000	0.000	0.000	0.000
154	A	181	THR	0	-0.003	-0.003	57.730	-0.002	-0.002	0.000	0.000	0.000	0.000
155	A	182	ASP	-1	-0.850	-0.894	60.536	0.040	0.040	0.000	0.000	0.000	0.000
156	A	183	SER	0	-0.030	-0.009	62.565	-0.001	-0.001	0.000	0.000	0.000	0.000
157	A	184	SER	0	0.039	0.016	65.274	-0.002	-0.002	0.000	0.000	0.000	0.000
158	A	185	ALA	0	0.024	0.010	65.119	0.001	0.001	0.000	0.000	0.000	0.000
159	A	186	ALA	0	-0.022	-0.007	65.311	0.001	0.001	0.000	0.000	0.000	0.000
160	A	187	THR	0	-0.044	-0.065	62.585	0.001	0.001	0.000	0.000	0.000	0.000
161	A	188	LYS	1	0.817	0.919	60.823	-0.034	-0.034	0.000	0.000	0.000	0.000
162	A	189	LYS	1	0.833	0.917	55.766	-0.052	-0.052	0.000	0.000	0.000	0.000
163	A	190	THR	0	-0.036	-0.020	57.007	-0.002	-0.002	0.000	0.000	0.000	0.000
164	A	191	ALA	0	0.018	-0.010	52.340	0.003	0.003	0.000	0.000	0.000	0.000
165	A	192	ALA	0	-0.008	0.016	53.167	-0.003	-0.003	0.000	0.000	0.000	0.000
166	A	193	TRP	0	0.039	0.028	42.951	0.004	0.004	0.000	0.000	0.000	0.000
167	A	194	ASN	0	0.002	0.006	48.247	-0.006	-0.006	0.000	0.000	0.000	0.000
168	A	195	SER	0	0.046	0.005	44.968	0.004	0.004	0.000	0.000	0.000	0.000
169	A	196	GLY	0	0.016	0.017	43.916	0.001	0.001	0.000	0.000	0.000	0.000
170	A	197	THR	0	-0.027	-0.031	43.862	0.001	0.001	0.000	0.000	0.000	0.000
171	A	198	SER	0	0.007	0.016	41.370	0.005	0.005	0.000	0.000	0.000	0.000
172	A	199	THR	0	-0.045	-0.020	43.406	0.007	0.007	0.000	0.000	0.000	0.000
173	A	200	LEU	0	-0.025	-0.004	46.245	-0.005	-0.005	0.000	0.000	0.000	0.000
174	A	201	THR	0	-0.011	-0.029	48.666	0.002	0.002	0.000	0.000	0.000	0.000
175	A	202	ILE	0	-0.030	-0.019	50.862	-0.003	-0.003	0.000	0.000	0.000	0.000
176	A	203	THR	0	-0.021	-0.013	54.140	0.000	0.000	0.000	0.000	0.000	0.000
177	A	204	VAL	0	0.001	-0.008	57.906	0.000	0.000	0.000	0.000	0.000	0.000
178	A	205	ASN	0	-0.003	0.007	60.638	-0.001	-0.001	0.000	0.000	0.000	0.000
179	A	206	SER	0	-0.031	-0.016	63.286	-0.001	-0.001	0.000	0.000	0.000	0.000
180	A	207	LYS	1	0.900	0.958	61.410	-0.042	-0.042	0.000	0.000	0.000	0.000
181	A	208	LYS	1	0.940	0.989	54.199	-0.045	-0.045	0.000	0.000	0.000	0.000
182	A	209	THR	0	-0.009	-0.018	56.024	0.002	0.002	0.000	0.000	0.000	0.000
183	A	210	LYS	1	0.888	0.933	50.958	-0.064	-0.064	0.000	0.000	0.000	0.000
184	A	211	ASP	-1	-0.752	-0.823	48.432	0.055	0.055	0.000	0.000	0.000	0.000
185	A	212	LEU	0	-0.031	-0.020	45.906	0.005	0.005	0.000	0.000	0.000	0.000
186	A	213	VAL	0	0.005	0.006	41.720	-0.004	-0.004	0.000	0.000	0.000	0.000
187	A	214	PHE	0	-0.013	-0.016	40.408	0.007	0.007	0.000	0.000	0.000	0.000
188	A	215	THR	0	0.042	0.007	36.771	-0.004	-0.004	0.000	0.000	0.000	0.000
189	A	216	SER	0	0.060	0.020	33.993	-0.001	-0.001	0.000	0.000	0.000	0.000
190	A	217	SER	0	-0.045	-0.022	32.160	0.003	0.003	0.000	0.000	0.000	0.000
191	A	218	ASN	0	-0.082	-0.051	32.335	0.001	0.001	0.000	0.000	0.000	0.000
192	A	219	THR	0	-0.024	-0.009	34.567	0.004	0.004	0.000	0.000	0.000	0.000
193	A	220	ILE	0	-0.004	-0.006	37.012	-0.010	-0.010	0.000	0.000	0.000	0.000
194	A	221	THR	0	0.009	0.014	40.559	0.004	0.004	0.000	0.000	0.000	0.000
195	A	222	VAL	0	0.006	-0.006	42.933	-0.007	-0.007	0.000	0.000	0.000	0.000
196	A	223	GLN	0	0.001	-0.004	46.672	0.005	0.005	0.000	0.000	0.000	0.000
197	A	224	GLN	0	0.014	0.007	49.216	-0.006	-0.006	0.000	0.000	0.000	0.000
198	A	225	TYR	0	-0.054	-0.055	52.356	-0.002	-0.002	0.000	0.000	0.000	0.000
199	A	226	ASP	-1	-0.689	-0.839	55.757	0.049	0.049	0.000	0.000	0.000	0.000
200	A	227	SER	0	0.021	0.007	58.868	-0.001	-0.001	0.000	0.000	0.000	0.000
201	A	228	ASN	0	-0.111	-0.069	61.940	-0.003	-0.003	0.000	0.000	0.000	0.000
202	A	229	GLY	0	0.013	0.021	59.032	-0.002	-0.002	0.000	0.000	0.000	0.000
203	A	230	THR	0	-0.112	-0.064	59.192	-0.001	-0.001	0.000	0.000	0.000	0.000
204	A	231	SER	0	-0.031	-0.019	56.688	-0.001	-0.001	0.000	0.000	0.000	0.000
205	A	232	LEU	0	-0.030	0.006	49.978	0.001	0.001	0.000	0.000	0.000	0.000
206	A	233	GLU	-1	-0.913	-0.961	53.608	0.063	0.063	0.000	0.000	0.000	0.000
207	A	234	GLY	0	-0.004	0.006	51.762	0.003	0.003	0.000	0.000	0.000	0.000
208	A	235	SER	0	-0.004	-0.015	46.375	-0.001	-0.001	0.000	0.000	0.000	0.000
209	A	236	ALA	0	-0.021	-0.005	44.280	0.001	0.001	0.000	0.000	0.000	0.000
210	A	237	VAL	0	-0.015	-0.002	43.884	0.006	0.006	0.000	0.000	0.000	0.000
211	A	238	GLU	-1	-0.882	-0.927	36.509	0.149	0.149	0.000	0.000	0.000	0.000
212	A	239	ILE	0	-0.050	-0.024	41.232	0.001	0.001	0.000	0.000	0.000	0.000
213	A	240	THR	0	-0.014	-0.022	38.646	0.008	0.008	0.000	0.000	0.000	0.000
214	A	241	LYS	1	0.838	0.872	39.105	-0.114	-0.114	0.000	0.000	0.000	0.000
215	A	242	LEU	0	0.053	0.025	41.403	-0.007	-0.007	0.000	0.000	0.000	0.000
216	A	243	ASP	-1	-0.857	-0.920	43.435	0.105	0.105	0.000	0.000	0.000	0.000
217	A	244	GLU	-1	-0.762	-0.865	43.244	0.118	0.118	0.000	0.000	0.000	0.000
218	A	245	ILE	0	0.016	0.021	41.838	-0.005	-0.005	0.000	0.000	0.000	0.000
219	A	246	LYS	1	0.847	0.899	46.263	-0.084	-0.084	0.000	0.000	0.000	0.000
220	A	247	ASN	0	0.030	0.009	49.159	-0.009	-0.009	0.000	0.000	0.000	0.000
221	A	248	ALA	0	-0.007	0.011	48.727	-0.004	-0.004	0.000	0.000	0.000	0.000
222	A	249	LEU	0	-0.011	0.005	48.652	-0.004	-0.004	0.000	0.000	0.000	0.000
223	A	250	LYS	1	0.863	0.946	52.327	-0.081	-0.081	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:28:ASN)