FMO DATABASE

FMODB ID: 3NRQL

Calculation Name: 6XBH-A-Xray152

Preferred Name:

Target Type:

Ligand Name: (2s)-2-azanyl-3-[(3s)-2-oxidanylidenepyrrolidin-3-yl]propanal

ligand 3-letter code: ELL

PDB ID: 6XBH

Chain ID: A

ChEMBL ID:

UniProt ID: P0DTD1

Base Structure: X-ray

Registration Date: 2020-08-03

Reference: K. Kato Y. Handa, Y. Kawashima, K. Fukuzawa, C. Watanabe, T. Honma, , To be published

DOI:

Apendix: None

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptHL
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	Selected crystal waters in PDB
Procedure	Manual calculation

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Manual
Number of fragment	330
LigandResidueName	LIG
LigandFragmentNumber	305
LigandCharge	None
Software	MIZUHO/ABINIT-MP 4.0(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4472814.357506
FMO2-HF: Nuclear repulsion	4348160.335547
FMO2-HF: Total energy	-124654.021959
FMO2-MP2: Total energy	-125005.35937

3D Structure

Snapshot

Ligand structure

LIG

Ligand Interaction

Ligand binding energy (frag 1-144,146-304 : frag 305-307)

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.
-115.3306	-128.3746	98.1098	-44.0610	-41.0048	0.0348

Interactive mode: IFIE and PIEDA for fragment #305(A:1:LIG )

Summations of interaction energy for fragment #305(A:1:LIG )

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.
-28.695	-10.111	10.545	-9.134	-19.996	0.014

Interaction energy analysis for fragmet #305(A:1:LIG )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.967 / q_NPA : -0.978

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].
1	A	2	GLY	1	0.826	0.901	16.148	-13.858	-13.858	0.000	0.000	0.000	0.000
2	A	3	PHE	0	0.114	0.051	11.387	0.354	0.354	0.000	0.000	0.000	0.000
3	A	4	ARG	1	0.957	0.985	11.368	-15.303	-15.303	0.000	0.000	0.000	0.000
4	A	5	LYS	1	0.882	0.936	10.780	-13.503	-13.503	0.000	0.000	0.000	0.000
5	A	6	MET	0	-0.002	0.015	6.207	0.025	0.025	0.000	0.000	0.000	0.000
6	A	7	ALA	0	0.059	0.046	7.550	0.162	0.162	0.000	0.000	0.000	0.000
7	A	8	PHE	0	-0.002	-0.013	2.574	-2.564	-0.696	3.449	-1.210	-4.107	0.014
8	A	9	PRO	0	-0.006	-0.010	3.035	-4.550	-3.259	0.181	-0.416	-1.057	0.003
9	A	10	SER	0	0.027	-0.018	5.777	2.015	2.015	0.000	0.000	0.000	0.000
10	A	11	GLY	0	0.024	0.027	8.174	-1.078	-1.078	0.000	0.000	0.000	0.000
11	A	12	LYS	1	0.869	0.927	3.465	-67.756	-66.523	0.008	-0.630	-0.612	0.005
12	A	13	VAL	0	0.051	0.026	9.098	-1.613	-1.613	0.000	0.000	0.000	0.000
13	A	14	GLU	-1	-0.856	-0.908	11.435	21.303	21.303	0.000	0.000	0.000	0.000
14	A	15	GLY	0	-0.073	-0.028	13.183	-1.446	-1.446	0.000	0.000	0.000	0.000
15	A	16	CYS	0	-0.017	-0.004	13.135	-0.639	-0.639	0.000	0.000	0.000	0.000
16	A	17	MET	0	-0.053	0.011	15.934	-0.564	-0.564	0.000	0.000	0.000	0.000
17	A	18	VAL	0	-0.003	-0.001	18.306	-0.240	-0.240	0.000	0.000	0.000	0.000
18	A	19	GLN	0	0.026	0.014	22.088	0.000	0.000	0.000	0.000	0.000	0.000
19	A	20	VAL	0	-0.012	-0.018	25.099	-0.108	-0.108	0.000	0.000	0.000	0.000
20	A	21	THR	0	0.041	0.023	27.701	0.015	0.015	0.000	0.000	0.000	0.000
21	A	22	CYS	0	-0.053	-0.014	31.381	-0.123	-0.123	0.000	0.000	0.000	0.000
22	A	23	GLY	0	0.021	0.014	34.129	-0.103	-0.103	0.000	0.000	0.000	0.000
23	A	24	THR	0	0.001	-0.015	36.347	0.024	0.024	0.000	0.000	0.000	0.000
24	A	25	THR	0	-0.020	0.012	31.466	0.045	0.045	0.000	0.000	0.000	0.000
25	A	26	THR	0	-0.008	-0.013	28.493	-0.011	-0.011	0.000	0.000	0.000	0.000
26	A	27	LEU	0	-0.050	-0.019	26.004	-0.038	-0.038	0.000	0.000	0.000	0.000
27	A	28	ASN	0	-0.032	-0.026	21.441	0.148	0.148	0.000	0.000	0.000	0.000
28	A	29	GLY	0	0.012	0.003	22.202	-0.341	-0.341	0.000	0.000	0.000	0.000
29	A	30	LEU	0	-0.006	0.000	14.905	0.462	0.462	0.000	0.000	0.000	0.000
30	A	31	TRP	0	-0.019	-0.015	18.577	-0.414	-0.414	0.000	0.000	0.000	0.000
31	A	32	LEU	0	-0.005	-0.002	14.302	1.183	1.183	0.000	0.000	0.000	0.000
32	A	33	ASP	-1	-0.786	-0.895	17.988	16.286	16.286	0.000	0.000	0.000	0.000
33	A	34	ASP	-1	-0.864	-0.907	20.071	12.254	12.254	0.000	0.000	0.000	0.000
34	A	35	VAL	0	0.003	-0.001	22.058	-0.812	-0.812	0.000	0.000	0.000	0.000
35	A	36	VAL	0	-0.015	-0.014	21.527	0.808	0.808	0.000	0.000	0.000	0.000
36	A	37	TYR	0	0.010	0.012	20.202	-0.811	-0.811	0.000	0.000	0.000	0.000
37	A	38	CYS	0	0.006	-0.007	22.291	0.308	0.308	0.000	0.000	0.000	0.000
38	A	39	PRO	0	0.029	0.015	24.001	-0.182	-0.182	0.000	0.000	0.000	0.000
39	A	40	ARG	1	0.841	0.891	26.666	-9.556	-9.556	0.000	0.000	0.000	0.000
40	A	41	HIS	0	-0.058	-0.047	28.560	-0.373	-0.373	0.000	0.000	0.000	0.000
41	A	42	VAL	0	0.006	0.009	29.524	-0.264	-0.264	0.000	0.000	0.000	0.000
42	A	43	ILE	0	-0.049	-0.028	31.578	-0.229	-0.229	0.000	0.000	0.000	0.000
43	A	44	CYS	0	-0.070	-0.022	34.795	-0.228	-0.228	0.000	0.000	0.000	0.000
44	A	45	THR	0	-0.059	-0.043	36.862	0.037	0.037	0.000	0.000	0.000	0.000
45	A	46	SER	0	0.025	-0.015	39.613	0.095	0.095	0.000	0.000	0.000	0.000
46	A	47	GLU	-1	-0.932	-0.959	40.816	7.106	7.106	0.000	0.000	0.000	0.000
47	A	48	ASP	-1	-0.843	-0.900	39.415	7.743	7.743	0.000	0.000	0.000	0.000
48	A	49	MET	0	0.048	0.024	37.013	0.212	0.212	0.000	0.000	0.000	0.000
49	A	50	LEU	0	-0.008	0.009	37.846	0.148	0.148	0.000	0.000	0.000	0.000
50	A	51	ASN	0	-0.056	-0.050	39.193	0.118	0.118	0.000	0.000	0.000	0.000
51	A	52	PRO	0	0.035	0.043	36.279	-0.189	-0.189	0.000	0.000	0.000	0.000
52	A	53	ASN	0	-0.019	0.000	38.698	0.208	0.208	0.000	0.000	0.000	0.000
53	A	54	TYR	0	0.033	-0.026	33.787	0.027	0.027	0.000	0.000	0.000	0.000
54	A	55	GLU	-1	-0.873	-0.936	36.126	8.542	8.542	0.000	0.000	0.000	0.000
55	A	56	ASP	-1	-0.853	-0.923	38.769	7.134	7.134	0.000	0.000	0.000	0.000
56	A	57	LEU	0	-0.054	-0.032	38.129	-0.051	-0.051	0.000	0.000	0.000	0.000
57	A	58	LEU	0	-0.020	-0.017	33.737	0.049	0.049	0.000	0.000	0.000	0.000
58	A	59	ILE	0	-0.013	0.005	37.345	0.009	0.009	0.000	0.000	0.000	0.000
59	A	60	ARG	1	0.891	0.951	40.443	-6.958	-6.958	0.000	0.000	0.000	0.000
60	A	61	LYS	1	0.842	0.947	36.189	-8.275	-8.275	0.000	0.000	0.000	0.000
61	A	62	SER	0	0.024	0.010	38.529	-0.093	-0.093	0.000	0.000	0.000	0.000
62	A	63	ASN	0	0.039	0.014	34.675	0.192	0.192	0.000	0.000	0.000	0.000
63	A	64	HIS	0	-0.001	-0.004	34.729	0.294	0.294	0.000	0.000	0.000	0.000
64	A	65	ASN	0	-0.043	-0.018	36.828	-0.107	-0.107	0.000	0.000	0.000	0.000
65	A	66	PHE	0	0.042	0.024	31.082	0.054	0.054	0.000	0.000	0.000	0.000
66	A	67	LEU	0	-0.029	-0.006	32.013	-0.009	-0.009	0.000	0.000	0.000	0.000
67	A	68	VAL	0	0.038	0.016	25.727	0.153	0.153	0.000	0.000	0.000	0.000
68	A	69	GLN	0	-0.012	-0.003	27.022	-0.292	-0.292	0.000	0.000	0.000	0.000
69	A	70	ALA	0	0.053	0.027	22.461	0.389	0.389	0.000	0.000	0.000	0.000
70	A	71	GLY	0	0.006	-0.002	23.766	0.097	0.097	0.000	0.000	0.000	0.000
71	A	72	ASN	0	-0.027	-0.017	24.498	-0.377	-0.377	0.000	0.000	0.000	0.000
72	A	73	VAL	0	-0.001	0.005	25.871	-0.420	-0.420	0.000	0.000	0.000	0.000
73	A	74	GLN	0	0.015	0.017	27.386	0.110	0.110	0.000	0.000	0.000	0.000
74	A	75	LEU	0	-0.014	-0.007	24.164	-0.069	-0.069	0.000	0.000	0.000	0.000
75	A	76	ARG	1	0.832	0.903	28.365	-9.781	-9.781	0.000	0.000	0.000	0.000
76	A	77	VAL	0	0.050	0.031	29.242	0.234	0.234	0.000	0.000	0.000	0.000
77	A	78	ILE	0	-0.064	-0.047	30.305	-0.410	-0.410	0.000	0.000	0.000	0.000
78	A	79	GLY	0	-0.008	-0.004	31.746	-0.264	-0.264	0.000	0.000	0.000	0.000
79	A	80	HIS	0	-0.022	-0.015	30.955	0.232	0.232	0.000	0.000	0.000	0.000
80	A	81	SER	0	-0.041	-0.009	29.806	-0.192	-0.192	0.000	0.000	0.000	0.000
81	A	82	MET	0	0.014	0.038	29.946	0.299	0.299	0.000	0.000	0.000	0.000
82	A	83	GLN	0	-0.018	0.001	24.268	-0.102	-0.102	0.000	0.000	0.000	0.000
83	A	84	ASN	0	-0.024	-0.012	26.253	-0.062	-0.062	0.000	0.000	0.000	0.000
84	A	85	CYS	0	-0.005	0.010	27.227	-0.395	-0.395	0.000	0.000	0.000	0.000
85	A	86	VAL	0	-0.013	0.006	23.200	0.088	0.088	0.000	0.000	0.000	0.000
86	A	87	LEU	0	-0.002	-0.006	26.566	-0.428	-0.428	0.000	0.000	0.000	0.000
87	A	88	LYS	1	0.885	0.932	24.563	-11.437	-11.437	0.000	0.000	0.000	0.000
88	A	89	LEU	0	0.008	-0.006	26.130	-0.524	-0.524	0.000	0.000	0.000	0.000
89	A	90	LYS	1	0.845	0.920	26.268	-11.095	-11.095	0.000	0.000	0.000	0.000
90	A	91	VAL	0	0.025	0.002	24.686	-0.452	-0.452	0.000	0.000	0.000	0.000
91	A	92	ASP	-1	-0.854	-0.918	27.639	10.743	10.743	0.000	0.000	0.000	0.000
92	A	93	THR	0	-0.038	-0.016	24.194	-0.074	-0.074	0.000	0.000	0.000	0.000
93	A	94	ALA	0	0.034	0.004	21.456	0.183	0.183	0.000	0.000	0.000	0.000
94	A	95	ASN	0	-0.036	-0.023	17.011	-0.078	-0.078	0.000	0.000	0.000	0.000
95	A	96	PRO	0	-0.006	0.004	18.239	0.770	0.770	0.000	0.000	0.000	0.000
96	A	97	LYS	1	0.911	0.957	14.650	-17.437	-17.437	0.000	0.000	0.000	0.000
97	A	98	THR	0	0.011	0.006	13.684	1.148	1.148	0.000	0.000	0.000	0.000
98	A	99	PRO	0	-0.058	-0.010	9.256	0.894	0.894	0.000	0.000	0.000	0.000
99	A	100	LYS	1	0.903	0.929	8.744	-33.856	-33.856	0.000	0.000	0.000	0.000
100	A	101	TYR	0	-0.067	-0.054	9.477	2.603	2.603	0.000	0.000	0.000	0.000
101	A	102	LYS	1	0.926	0.961	8.574	-28.173	-28.173	0.000	0.000	0.000	0.000
102	A	103	PHE	0	0.017	0.017	13.080	0.847	0.847	0.000	0.000	0.000	0.000
103	A	104	VAL	0	-0.016	-0.013	11.508	-0.331	-0.331	0.000	0.000	0.000	0.000
104	A	105	ARG	1	0.832	0.900	14.817	-12.476	-12.476	0.000	0.000	0.000	0.000
105	A	106	ILE	0	-0.020	-0.008	12.491	0.064	0.064	0.000	0.000	0.000	0.000
106	A	107	GLN	0	0.042	0.008	15.394	-1.173	-1.173	0.000	0.000	0.000	0.000
107	A	108	PRO	0	0.005	0.006	16.624	0.558	0.558	0.000	0.000	0.000	0.000
108	A	109	GLY	0	0.040	0.012	17.036	-0.058	-0.058	0.000	0.000	0.000	0.000
109	A	110	GLN	0	-0.020	-0.008	11.492	-0.035	-0.035	0.000	0.000	0.000	0.000
110	A	111	THR	0	-0.036	-0.046	9.516	-0.306	-0.306	0.000	0.000	0.000	0.000
111	A	112	PHE	0	-0.012	0.001	9.241	0.985	0.985	0.000	0.000	0.000	0.000
112	A	113	SER	0	0.012	0.010	8.373	-0.301	-0.301	0.000	0.000	0.000	0.000
113	A	114	VAL	0	0.014	0.013	10.522	0.121	0.121	0.000	0.000	0.000	0.000
114	A	115	LEU	0	0.015	0.014	12.715	0.340	0.340	0.000	0.000	0.000	0.000
115	A	116	ALA	0	0.041	0.036	14.634	-0.611	-0.611	0.000	0.000	0.000	0.000
116	A	117	CYS	0	-0.037	0.002	17.869	0.559	0.559	0.000	0.000	0.000	0.000
117	A	118	TYR	0	0.052	0.028	20.376	-0.586	-0.586	0.000	0.000	0.000	0.000
118	A	119	ASN	0	0.000	-0.007	23.925	0.200	0.200	0.000	0.000	0.000	0.000
119	A	120	GLY	0	0.001	-0.003	22.238	-0.057	-0.057	0.000	0.000	0.000	0.000
120	A	121	SER	0	-0.062	-0.015	20.668	0.623	0.623	0.000	0.000	0.000	0.000
121	A	122	PRO	0	-0.002	-0.025	16.079	-0.255	-0.255	0.000	0.000	0.000	0.000
122	A	123	SER	0	-0.064	-0.038	18.246	-0.504	-0.504	0.000	0.000	0.000	0.000
123	A	124	GLY	0	0.002	-0.005	15.849	-0.311	-0.311	0.000	0.000	0.000	0.000
124	A	125	VAL	0	-0.012	0.002	10.175	0.076	0.076	0.000	0.000	0.000	0.000
125	A	126	TYR	0	-0.023	-0.009	12.262	-0.434	-0.434	0.000	0.000	0.000	0.000
126	A	127	GLN	0	0.043	0.023	7.694	1.488	1.488	0.000	0.000	0.000	0.000
127	A	128	CYS	0	-0.059	-0.012	11.549	-1.237	-1.237	0.000	0.000	0.000	0.000
128	A	129	ALA	0	0.046	0.013	12.854	0.983	0.983	0.000	0.000	0.000	0.000
129	A	130	MET	0	0.009	0.039	15.139	-0.787	-0.787	0.000	0.000	0.000	0.000
130	A	131	ARG	1	0.716	0.825	17.416	-11.945	-11.945	0.000	0.000	0.000	0.000
131	A	132	PRO	0	0.025	0.012	20.463	0.069	0.069	0.000	0.000	0.000	0.000
132	A	133	ASN	0	-0.051	0.001	22.532	0.206	0.206	0.000	0.000	0.000	0.000
133	A	134	PHE	0	0.007	-0.001	21.219	-0.270	-0.270	0.000	0.000	0.000	0.000
134	A	135	THR	0	-0.001	-0.003	22.863	0.003	0.003	0.000	0.000	0.000	0.000
135	A	136	ILE	0	-0.005	-0.010	17.844	0.405	0.405	0.000	0.000	0.000	0.000
136	A	137	LYS	1	0.879	0.942	19.867	-11.555	-11.555	0.000	0.000	0.000	0.000
137	A	138	GLY	0	0.019	0.022	19.490	0.452	0.452	0.000	0.000	0.000	0.000
138	A	139	SER	0	-0.041	-0.027	19.871	-0.686	-0.686	0.000	0.000	0.000	0.000
139	A	140	PHE	0	-0.008	-0.016	18.756	0.748	0.748	0.000	0.000	0.000	0.000
140	A	141	LEU	0	0.047	0.036	23.389	-0.483	-0.483	0.000	0.000	0.000	0.000
141	A	142	ASN	0	0.058	0.019	26.544	0.306	0.306	0.000	0.000	0.000	0.000
142	A	143	GLY	0	0.028	0.024	27.765	0.082	0.082	0.000	0.000	0.000	0.000
143	A	144	SER	0	0.026	0.016	22.702	0.378	0.378	0.000	0.000	0.000	0.000
144	A	145	CYS	-1	0.051	-0.050	22.936	0.653	0.653	0.000	0.000	0.000	0.000
145	A	146	GLY	0	-0.006	0.038	22.228	-0.059	-0.059	0.000	0.000	0.000	0.000
146	A	147	SER	0	-0.031	0.003	26.233	0.251	0.251	0.000	0.000	0.000	0.000
147	A	148	VAL	0	-0.051	-0.020	18.709	0.685	0.685	0.000	0.000	0.000	0.000
148	A	149	GLY	0	-0.020	-0.021	14.244	-0.383	-0.383	0.000	0.000	0.000	0.000
149	A	150	PHE	0	-0.028	-0.022	13.692	0.433	0.433	0.000	0.000	0.000	0.000
150	A	151	ASN	0	-0.050	-0.039	7.432	-0.265	-0.265	0.000	0.000	0.000	0.000
151	A	152	ILE	0	0.041	0.006	6.035	0.586	0.586	0.000	0.000	0.000	0.000
152	A	153	ASP	-1	-0.055	-0.018	2.321	-3.343	-1.062	1.652	-0.916	-3.017	0.010
153	A	154	TYR	0	-0.901	-0.962	2.688	31.176	32.767	1.456	-1.016	-2.031	-0.009
154	A	155	ASP	-1	0.019	0.014	2.772	-5.285	-3.747	0.152	-0.378	-1.311	-0.003
155	A	156	CYS	0	-0.765	-0.883	2.856	49.918	53.584	1.544	-1.902	-3.308	-0.010
156	A	157	VAL	0	-0.065	-0.020	4.535	-6.521	-6.403	0.000	-0.020	-0.097	0.000
157	A	158	SER	0	0.010	0.011	6.031	1.684	1.684	0.000	0.000	0.000	0.000
158	A	159	PHE	0	-0.001	0.000	7.970	-3.147	-3.147	0.000	0.000	0.000	0.000
159	A	160	CYS	0	0.084	0.036	10.032	0.332	0.332	0.000	0.000	0.000	0.000
160	A	161	TYR	0	-0.029	0.015	12.842	-0.297	-0.297	0.000	0.000	0.000	0.000
161	A	162	MET	0	-0.010	0.024	14.457	-0.970	-0.970	0.000	0.000	0.000	0.000
162	A	163	HIS	0	0.048	0.046	17.127	0.524	0.524	0.000	0.000	0.000	0.000
163	A	164	HIS	0	-0.010	-0.010	19.959	-0.260	-0.260	0.000	0.000	0.000	0.000
164	A	165	MET	0	-0.022	-0.011	22.180	-0.585	-0.585	0.000	0.000	0.000	0.000
165	A	166	GLU	-1	-0.006	-0.002	25.782	-0.461	-0.461	0.000	0.000	0.000	0.000
166	A	167	LEU	0	-0.810	-0.879	26.276	10.378	10.378	0.000	0.000	0.000	0.000
167	A	168	PRO	0	-0.005	-0.008	27.417	-0.355	-0.355	0.000	0.000	0.000	0.000
168	A	169	THR	0	0.007	-0.012	30.185	-0.026	-0.026	0.000	0.000	0.000	0.000
169	A	170	GLY	0	-0.031	-0.020	29.450	-0.087	-0.087	0.000	0.000	0.000	0.000
170	A	171	VAL	0	0.020	0.022	29.039	0.028	0.028	0.000	0.000	0.000	0.000
171	A	172	HIS	0	-0.055	-0.011	24.572	0.313	0.313	0.000	0.000	0.000	0.000
172	A	173	ALA	0	-0.025	-0.025	22.398	0.114	0.114	0.000	0.000	0.000	0.000
173	A	174	GLY	0	0.043	0.018	23.641	0.106	0.106	0.000	0.000	0.000	0.000
174	A	175	THR	0	0.016	-0.010	22.552	-0.058	-0.058	0.000	0.000	0.000	0.000
175	A	176	ASP	-1	-0.028	-0.001	22.213	-0.322	-0.322	0.000	0.000	0.000	0.000
176	A	177	LEU	0	-0.736	-0.850	18.744	13.734	13.734	0.000	0.000	0.000	0.000
177	A	178	GLU	-1	-0.023	-0.025	16.841	-0.448	-0.448	0.000	0.000	0.000	0.000
178	A	179	GLY	0	-0.906	-0.932	19.796	12.902	12.902	0.000	0.000	0.000	0.000
179	A	180	ASN	0	0.016	0.012	22.559	-0.613	-0.613	0.000	0.000	0.000	0.000
180	A	181	PHE	0	-0.029	-0.023	23.518	-0.369	-0.369	0.000	0.000	0.000	0.000
181	A	182	TYR	0	0.052	0.009	23.238	0.535	0.535	0.000	0.000	0.000	0.000
182	A	183	GLY	0	-0.073	-0.024	17.047	-0.025	-0.025	0.000	0.000	0.000	0.000
183	A	184	PRO	0	0.055	0.019	23.235	-0.151	-0.151	0.000	0.000	0.000	0.000
184	A	185	PHE	0	-0.067	-0.031	26.200	0.005	0.005	0.000	0.000	0.000	0.000
185	A	186	VAL	0	-0.008	-0.004	25.835	-0.278	-0.278	0.000	0.000	0.000	0.000
186	A	187	ASP	-1	0.055	0.035	29.707	0.097	0.097	0.000	0.000	0.000	0.000
187	A	188	ARG	1	-0.691	-0.756	30.082	9.585	9.585	0.000	0.000	0.000	0.000
188	A	189	GLN	0	0.877	0.926	31.885	-7.914	-7.914	0.000	0.000	0.000	0.000
189	A	190	THR	0	0.047	0.049	34.463	0.304	0.304	0.000	0.000	0.000	0.000
190	A	191	ALA	0	-0.038	-0.030	35.526	-0.339	-0.339	0.000	0.000	0.000	0.000
191	A	192	GLN	0	0.012	0.002	35.301	0.225	0.225	0.000	0.000	0.000	0.000
192	A	193	ALA	0	-0.009	-0.009	32.302	0.019	0.019	0.000	0.000	0.000	0.000
193	A	194	ALA	0	0.006	0.006	32.935	0.124	0.124	0.000	0.000	0.000	0.000
194	A	195	GLY	0	0.012	0.015	28.194	0.144	0.144	0.000	0.000	0.000	0.000
195	A	196	THR	0	0.002	-0.005	29.140	-0.251	-0.251	0.000	0.000	0.000	0.000
196	A	197	ASP	-1	0.003	-0.008	29.695	0.041	0.041	0.000	0.000	0.000	0.000
197	A	198	THR	0	-0.805	-0.893	24.256	11.015	11.015	0.000	0.000	0.000	0.000
198	A	199	THR	0	-0.015	-0.009	25.193	-0.299	-0.299	0.000	0.000	0.000	0.000
199	A	200	ILE	0	-0.002	0.000	22.200	0.339	0.339	0.000	0.000	0.000	0.000
200	A	201	THR	0	-0.042	-0.006	17.271	-0.240	-0.240	0.000	0.000	0.000	0.000
201	A	202	VAL	0	0.028	-0.016	19.658	0.310	0.310	0.000	0.000	0.000	0.000
202	A	203	ASN	0	0.010	0.000	16.893	0.060	0.060	0.000	0.000	0.000	0.000
203	A	204	VAL	0	0.030	0.009	14.927	0.540	0.540	0.000	0.000	0.000	0.000
204	A	205	LEU	0	0.013	0.020	16.694	0.254	0.254	0.000	0.000	0.000	0.000
205	A	206	ALA	0	-0.023	-0.016	19.411	0.003	0.003	0.000	0.000	0.000	0.000
206	A	207	TRP	0	0.020	0.018	14.061	0.066	0.066	0.000	0.000	0.000	0.000
207	A	208	LEU	0	-0.010	-0.002	15.862	0.160	0.160	0.000	0.000	0.000	0.000
208	A	209	TYR	0	0.014	0.001	16.722	-0.090	-0.090	0.000	0.000	0.000	0.000
209	A	210	ALA	0	-0.016	-0.036	17.007	-0.152	-0.152	0.000	0.000	0.000	0.000
210	A	211	ALA	0	0.022	0.014	14.587	0.042	0.042	0.000	0.000	0.000	0.000
211	A	212	VAL	0	-0.007	-0.007	16.202	-0.005	-0.005	0.000	0.000	0.000	0.000
212	A	213	ILE	0	-0.026	-0.005	19.628	-0.205	-0.205	0.000	0.000	0.000	0.000
213	A	214	ASN	0	-0.017	-0.004	15.204	-0.217	-0.217	0.000	0.000	0.000	0.000
214	A	215	GLY	0	-0.131	-0.068	15.197	0.094	0.094	0.000	0.000	0.000	0.000
215	A	216	ASP	-1	0.000	0.004	19.276	-0.264	-0.264	0.000	0.000	0.000	0.000
216	A	217	ARG	1	-0.889	-0.945	22.223	10.090	10.090	0.000	0.000	0.000	0.000
217	A	218	TRP	0	1.005	0.978	23.509	-10.030	-10.030	0.000	0.000	0.000	0.000
218	A	219	PHE	0	-0.017	-0.009	26.218	-0.402	-0.402	0.000	0.000	0.000	0.000
219	A	220	LEU	0	0.008	-0.004	22.727	-0.270	-0.270	0.000	0.000	0.000	0.000
220	A	221	ASN	0	-0.019	0.003	24.783	-0.018	-0.018	0.000	0.000	0.000	0.000
221	A	222	ARG	1	-0.005	-0.009	28.638	-0.234	-0.234	0.000	0.000	0.000	0.000
222	A	223	PHE	0	0.956	0.981	31.203	-7.069	-7.069	0.000	0.000	0.000	0.000
223	A	224	THR	0	-0.067	-0.026	33.138	-0.169	-0.169	0.000	0.000	0.000	0.000
224	A	225	THR	0	0.074	0.025	30.381	0.239	0.239	0.000	0.000	0.000	0.000
225	A	226	THR	0	-0.049	-0.023	30.034	-0.335	-0.335	0.000	0.000	0.000	0.000
226	A	227	LEU	0	0.013	-0.022	31.704	0.146	0.146	0.000	0.000	0.000	0.000
227	A	228	ASN	0	0.072	0.023	26.366	-0.039	-0.039	0.000	0.000	0.000	0.000
228	A	229	ASP	-1	0.004	0.003	30.125	0.149	0.149	0.000	0.000	0.000	0.000
229	A	230	PHE	0	-0.860	-0.898	33.492	7.548	7.548	0.000	0.000	0.000	0.000
230	A	231	ASN	0	-0.022	-0.016	26.430	-0.056	-0.056	0.000	0.000	0.000	0.000
231	A	232	LEU	0	0.020	-0.003	28.456	0.179	0.179	0.000	0.000	0.000	0.000
232	A	233	VAL	0	-0.012	0.010	30.949	-0.050	-0.050	0.000	0.000	0.000	0.000
233	A	234	ALA	0	-0.034	-0.017	31.599	-0.129	-0.129	0.000	0.000	0.000	0.000
234	A	235	MET	0	0.010	-0.001	28.060	0.017	0.017	0.000	0.000	0.000	0.000
235	A	236	LYS	1	0.023	0.007	29.833	0.068	0.068	0.000	0.000	0.000	0.000
236	A	237	TYR	0	0.880	0.955	32.365	-7.470	-7.470	0.000	0.000	0.000	0.000
237	A	238	ASN	0	-0.011	-0.011	30.189	-0.226	-0.226	0.000	0.000	0.000	0.000
238	A	239	TYR	0	-0.030	0.000	29.434	0.100	0.100	0.000	0.000	0.000	0.000
239	A	240	GLU	-1	0.043	0.010	23.946	0.410	0.410	0.000	0.000	0.000	0.000
240	A	241	PRO	0	-0.861	-0.911	21.342	11.373	11.373	0.000	0.000	0.000	0.000
241	A	242	LEU	0	-0.026	-0.009	25.437	0.035	0.035	0.000	0.000	0.000	0.000
242	A	243	THR	0	-0.011	-0.003	21.823	0.333	0.333	0.000	0.000	0.000	0.000
243	A	244	GLN	0	0.040	-0.004	22.973	-0.342	-0.342	0.000	0.000	0.000	0.000
244	A	245	ASP	-1	-0.009	-0.037	23.888	-0.127	-0.127	0.000	0.000	0.000	0.000
245	A	246	HIS	0	-0.843	-0.910	20.550	11.692	11.692	0.000	0.000	0.000	0.000
246	A	247	VAL	0	-0.002	0.005	18.962	0.245	0.245	0.000	0.000	0.000	0.000
247	A	248	ASP	-1	-0.031	-0.016	19.465	0.361	0.361	0.000	0.000	0.000	0.000
248	A	249	ILE	0	-0.833	-0.912	20.457	11.714	11.714	0.000	0.000	0.000	0.000
249	A	250	LEU	0	-0.045	-0.021	14.366	0.579	0.579	0.000	0.000	0.000	0.000
250	A	251	GLY	0	-0.060	-0.027	15.452	0.795	0.795	0.000	0.000	0.000	0.000
251	A	252	PRO	0	0.052	0.039	17.520	-0.169	-0.169	0.000	0.000	0.000	0.000
252	A	253	LEU	0	-0.006	-0.014	14.175	-0.285	-0.285	0.000	0.000	0.000	0.000
253	A	254	SER	0	0.005	0.027	13.109	-0.056	-0.056	0.000	0.000	0.000	0.000
254	A	255	ALA	0	-0.033	-0.022	16.861	-0.522	-0.522	0.000	0.000	0.000	0.000
255	A	256	GLN	0	-0.020	-0.025	19.486	-0.397	-0.397	0.000	0.000	0.000	0.000
256	A	257	THR	0	-0.075	-0.049	13.936	-0.046	-0.046	0.000	0.000	0.000	0.000
257	A	258	GLY	0	-0.046	-0.038	19.055	-0.394	-0.394	0.000	0.000	0.000	0.000
258	A	259	ILE	0	0.004	0.018	21.580	-0.436	-0.436	0.000	0.000	0.000	0.000
259	A	260	ALA	0	-0.021	0.009	23.352	-0.448	-0.448	0.000	0.000	0.000	0.000
260	A	261	VAL	0	0.056	0.049	23.425	0.417	0.417	0.000	0.000	0.000	0.000
261	A	262	LEU	0	0.084	0.040	21.443	-0.147	-0.147	0.000	0.000	0.000	0.000
262	A	263	ASP	-1	-0.012	-0.009	24.067	-0.087	-0.087	0.000	0.000	0.000	0.000
263	A	264	MET	0	-0.893	-0.925	27.251	9.046	9.046	0.000	0.000	0.000	0.000
264	A	265	CYS	0	0.074	0.048	21.264	-0.249	-0.249	0.000	0.000	0.000	0.000
265	A	266	ALA	0	-0.080	-0.044	25.135	-0.023	-0.023	0.000	0.000	0.000	0.000
266	A	267	SER	0	-0.014	0.008	26.827	-0.196	-0.196	0.000	0.000	0.000	0.000
267	A	268	LEU	0	0.031	0.007	26.759	-0.244	-0.244	0.000	0.000	0.000	0.000
268	A	269	LYS	1	-0.036	-0.016	23.624	-0.100	-0.100	0.000	0.000	0.000	0.000
269	A	270	GLU	-1	0.971	0.985	27.094	-7.889	-7.889	0.000	0.000	0.000	0.000
270	A	271	LEU	0	-0.889	-0.929	30.574	7.803	7.803	0.000	0.000	0.000	0.000
271	A	272	LEU	0	-0.008	-0.005	26.018	-0.141	-0.141	0.000	0.000	0.000	0.000
272	A	273	GLN	0	-0.053	-0.020	27.332	-0.108	-0.108	0.000	0.000	0.000	0.000
273	A	274	ASN	0	-0.100	-0.050	30.704	-0.100	-0.100	0.000	0.000	0.000	0.000
274	A	275	GLY	0	-0.017	-0.012	33.589	-0.297	-0.297	0.000	0.000	0.000	0.000
275	A	276	MET	0	0.008	0.020	31.491	-0.119	-0.119	0.000	0.000	0.000	0.000
276	A	277	ASN	0	-0.008	-0.008	25.590	0.019	0.019	0.000	0.000	0.000	0.000
277	A	278	GLY	0	-0.044	-0.016	31.009	0.077	0.077	0.000	0.000	0.000	0.000
278	A	279	ARG	1	0.021	0.009	33.004	-0.116	-0.116	0.000	0.000	0.000	0.000
279	A	280	THR	0	0.850	0.939	29.798	-8.269	-8.269	0.000	0.000	0.000	0.000
280	A	281	ILE	0	-0.014	-0.015	25.267	-0.020	-0.020	0.000	0.000	0.000	0.000
281	A	282	LEU	0	-0.001	0.011	21.349	-0.116	-0.116	0.000	0.000	0.000	0.000
282	A	283	GLY	0	-0.040	-0.020	16.868	0.266	0.266	0.000	0.000	0.000	0.000
283	A	284	SER	0	-0.046	-0.013	19.875	0.294	0.294	0.000	0.000	0.000	0.000
284	A	285	ALA	0	0.020	0.015	21.092	-0.136	-0.136	0.000	0.000	0.000	0.000
285	A	286	LEU	0	0.036	-0.001	23.116	-0.170	-0.170	0.000	0.000	0.000	0.000
286	A	287	LEU	0	-0.051	-0.019	24.104	-0.377	-0.377	0.000	0.000	0.000	0.000
287	A	288	GLU	-1	-0.002	-0.007	22.721	0.290	0.290	0.000	0.000	0.000	0.000
288	A	289	ASP	-1	-0.843	-0.908	17.700	12.608	12.608	0.000	0.000	0.000	0.000
289	A	290	GLU	-1	-0.744	-0.829	17.929	12.374	12.374	0.000	0.000	0.000	0.000
290	A	291	PHE	0	-0.761	-0.852	14.405	14.457	14.457	0.000	0.000	0.000	0.000
291	A	292	THR	0	-0.054	-0.024	10.633	1.002	1.002	0.000	0.000	0.000	0.000
292	A	293	PRO	0	0.023	0.005	9.601	-0.536	-0.536	0.000	0.000	0.000	0.000
293	A	294	PHE	0	0.035	-0.004	11.212	0.496	0.496	0.000	0.000	0.000	0.000
294	A	295	ASP	-1	0.035	0.014	8.013	0.339	0.339	0.000	0.000	0.000	0.000
295	A	296	VAL	0	-0.766	-0.824	6.606	23.393	23.393	0.000	0.000	0.000	0.000
296	A	297	VAL	0	0.002	0.004	7.692	0.740	0.740	0.000	0.000	0.000	0.000
297	A	298	ARG	1	0.030	0.018	9.036	0.127	0.127	0.000	0.000	0.000	0.000
298	A	299	GLN	0	0.863	0.940	2.198	-31.116	-30.376	1.808	-0.608	-1.940	0.002
299	A	300	CYS	0	-0.015	-0.016	6.101	-0.096	-0.096	0.000	0.000	0.000	0.000
300	A	301	SER	0	-0.077	-0.044	7.913	-0.915	-0.915	0.000	0.000	0.000	0.000
301	A	302	GLY	0	-0.062	-0.048	8.786	-0.146	-0.146	0.000	0.000	0.000	0.000
302	A	303	VAL	0	-0.021	0.002	6.420	0.488	0.488	0.000	0.000	0.000	0.000
303	A	304	THR	0	-0.032	-0.017	3.045	-4.283	-0.025	0.295	-2.038	-2.516	0.002
306	A	2	LIG	0	-0.023	-0.040	28.431	0.039	0.039	0.000	0.000	0.000	0.000
307	A	3	LIG	0	-0.012	-0.030	18.096	-0.144	-0.144	0.000	0.000	0.000	0.000
308	A	601	HOH	0	-0.019	-0.026	18.283	-0.199	-0.199	0.000	0.000	0.000	0.000
309	A	610	HOH	0	-0.007	-0.024	16.489	-0.025	-0.025	0.000	0.000	0.000	0.000
310	A	629	HOH	0	-0.004	-0.009	19.537	-0.173	-0.173	0.000	0.000	0.000	0.000
311	A	635	HOH	0	-0.027	-0.046	15.975	0.232	0.232	0.000	0.000	0.000	0.000
312	A	640	HOH	0	-0.022	-0.019	14.281	0.110	0.110	0.000	0.000	0.000	0.000
313	A	646	HOH	0	-0.021	-0.029	23.372	0.071	0.071	0.000	0.000	0.000	0.000
314	A	648	HOH	0	-0.029	-0.025	26.433	0.057	0.057	0.000	0.000	0.000	0.000
315	A	650	HOH	0	0.000	0.002	5.555	0.891	0.891	0.000	0.000	0.000	0.000
316	A	658	HOH	0	-0.026	-0.035	15.918	-0.350	-0.350	0.000	0.000	0.000	0.000
317	A	659	HOH	0	-0.011	-0.011	7.220	0.432	0.432	0.000	0.000	0.000	0.000
318	A	664	HOH	0	-0.031	-0.025	27.137	-0.140	-0.140	0.000	0.000	0.000	0.000
319	A	666	HOH	0	0.006	-0.007	28.124	0.136	0.136	0.000	0.000	0.000	0.000
320	A	676	HOH	0	-0.037	-0.035	28.665	-0.005	-0.005	0.000	0.000	0.000	0.000
321	A	692	HOH	0	-0.015	-0.008	31.968	0.046	0.046	0.000	0.000	0.000	0.000
322	A	698	HOH	0	-0.007	-0.024	10.322	0.151	0.151	0.000	0.000	0.000	0.000
323	A	699	HOH	0	-0.005	-0.047	30.517	-0.054	-0.054	0.000	0.000	0.000	0.000
324	A	706	HOH	0	0.034	0.019	33.975	0.114	0.114	0.000	0.000	0.000	0.000
325	A	707	HOH	0	-0.024	-0.040	33.529	-0.080	-0.080	0.000	0.000	0.000	0.000
326	A	708	HOH	0	-0.004	-0.008	29.759	0.075	0.075	0.000	0.000	0.000	0.000
327	A	710	HOH	0	-0.016	-0.017	11.382	0.139	0.139	0.000	0.000	0.000	0.000
328	A	711	HOH	0	-0.012	-0.024	21.040	0.094	0.094	0.000	0.000	0.000	0.000
329	A	722	HOH	0	-0.028	-0.022	37.962	0.102	0.102	0.000	0.000	0.000	0.000
330	A	740	HOH	0	-0.006	-0.008	8.314	-0.391	-0.391	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #305(A:1:LIG )