FMO DATABASE

FMODB ID: Z287N

Calculation Name: 6XBH-A-Xray160

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: 2020-09-23

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
LigandFragmentNumber	0
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

Ligand Interaction

Ligand binding energy (frag 1-303 : 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.
-115.4025	-128.4465	98.1098	-44.0610	-41.0048	0.0348

Interactive mode: IFIE and PIEDA for fragment #1(A:2:GLY )

Summations of interaction energy for fragment #1(A:2: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.
-88.968	-86.399	0.442	-1.504	-1.506	-0.013

Interaction energy analysis for fragmet #1(A:2:GLY )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.826 / q_NPA : 0.901

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	4	ARG	1	0.957	0.985	3.885	44.744	45.842	-0.011	-0.505	-0.582	-0.002
4	A	5	LYS	1	0.882	0.936	6.110	25.880	25.880	0.000	0.000	0.000	0.000
5	A	6	MET	0	-0.002	0.015	8.062	1.658	1.658	0.000	0.000	0.000	0.000
6	A	7	ALA	0	0.059	0.046	11.535	0.980	0.980	0.000	0.000	0.000	0.000
7	A	8	PHE	0	-0.002	-0.013	14.847	-0.800	-0.800	0.000	0.000	0.000	0.000
8	A	9	PRO	0	-0.006	-0.010	16.673	0.282	0.282	0.000	0.000	0.000	0.000
9	A	10	SER	0	0.027	-0.018	18.722	0.225	0.225	0.000	0.000	0.000	0.000
10	A	11	GLY	0	0.024	0.027	21.807	0.626	0.626	0.000	0.000	0.000	0.000
11	A	12	LYS	1	0.869	0.927	24.337	12.999	12.999	0.000	0.000	0.000	0.000
12	A	13	VAL	0	0.051	0.026	25.040	0.495	0.495	0.000	0.000	0.000	0.000
13	A	14	GLU	-1	-0.856	-0.908	23.315	-12.873	-12.873	0.000	0.000	0.000	0.000
14	A	15	GLY	0	-0.073	-0.028	27.562	0.362	0.362	0.000	0.000	0.000	0.000
15	A	16	CYS	0	-0.017	-0.004	30.252	0.444	0.444	0.000	0.000	0.000	0.000
16	A	17	MET	0	-0.053	0.011	28.870	0.151	0.151	0.000	0.000	0.000	0.000
17	A	18	VAL	0	-0.003	-0.001	32.078	0.165	0.165	0.000	0.000	0.000	0.000
18	A	19	GLN	0	0.026	0.014	35.035	-0.333	-0.333	0.000	0.000	0.000	0.000
19	A	20	VAL	0	-0.012	-0.018	37.099	0.235	0.235	0.000	0.000	0.000	0.000
20	A	21	THR	0	0.041	0.023	39.578	-0.188	-0.188	0.000	0.000	0.000	0.000
21	A	22	CYS	0	-0.053	-0.014	42.218	0.205	0.205	0.000	0.000	0.000	0.000
22	A	23	GLY	0	0.021	0.014	44.846	-0.020	-0.020	0.000	0.000	0.000	0.000
23	A	24	THR	0	0.001	-0.015	44.548	0.016	0.016	0.000	0.000	0.000	0.000
24	A	25	THR	0	-0.020	0.012	40.080	-0.160	-0.160	0.000	0.000	0.000	0.000
25	A	26	THR	0	-0.008	-0.013	37.214	0.123	0.123	0.000	0.000	0.000	0.000
26	A	27	LEU	0	-0.050	-0.019	35.291	-0.178	-0.178	0.000	0.000	0.000	0.000
27	A	28	ASN	0	-0.032	-0.026	31.369	0.125	0.125	0.000	0.000	0.000	0.000
28	A	29	GLY	0	0.012	0.003	34.241	0.120	0.120	0.000	0.000	0.000	0.000
29	A	30	LEU	0	-0.006	0.000	30.729	-0.216	-0.216	0.000	0.000	0.000	0.000
30	A	31	TRP	0	-0.019	-0.015	34.191	0.212	0.212	0.000	0.000	0.000	0.000
31	A	32	LEU	0	-0.005	-0.002	32.291	-0.285	-0.285	0.000	0.000	0.000	0.000
32	A	33	ASP	-1	-0.786	-0.895	36.376	-8.228	-8.228	0.000	0.000	0.000	0.000
33	A	34	ASP	-1	-0.864	-0.907	39.435	-7.272	-7.272	0.000	0.000	0.000	0.000
34	A	35	VAL	0	0.003	-0.001	40.209	0.216	0.216	0.000	0.000	0.000	0.000
35	A	36	VAL	0	-0.015	-0.014	37.730	-0.279	-0.279	0.000	0.000	0.000	0.000
36	A	37	TYR	0	0.010	0.012	35.954	0.247	0.247	0.000	0.000	0.000	0.000
37	A	38	CYS	0	0.006	-0.007	36.224	-0.182	-0.182	0.000	0.000	0.000	0.000
38	A	39	PRO	0	0.029	0.015	35.003	0.160	0.160	0.000	0.000	0.000	0.000
39	A	40	ARG	1	0.841	0.891	37.727	7.631	7.631	0.000	0.000	0.000	0.000
40	A	41	HIS	0	-0.058	-0.047	35.994	0.342	0.342	0.000	0.000	0.000	0.000
41	A	42	VAL	0	0.006	0.009	40.140	0.104	0.104	0.000	0.000	0.000	0.000
42	A	43	ILE	0	-0.049	-0.028	41.608	0.156	0.156	0.000	0.000	0.000	0.000
43	A	44	CYS	0	-0.070	-0.022	43.744	0.178	0.178	0.000	0.000	0.000	0.000
44	A	45	THR	0	-0.059	-0.043	45.341	-0.022	-0.022	0.000	0.000	0.000	0.000
45	A	46	SER	0	0.025	-0.015	45.657	-0.099	-0.099	0.000	0.000	0.000	0.000
46	A	47	GLU	-1	-0.932	-0.959	46.648	-6.438	-6.438	0.000	0.000	0.000	0.000
47	A	48	ASP	-1	-0.843	-0.900	47.790	-6.695	-6.695	0.000	0.000	0.000	0.000
48	A	49	MET	0	0.048	0.024	42.239	-0.126	-0.126	0.000	0.000	0.000	0.000
49	A	50	LEU	0	-0.008	0.009	44.204	-0.146	-0.146	0.000	0.000	0.000	0.000
50	A	51	ASN	0	-0.056	-0.050	45.886	-0.165	-0.165	0.000	0.000	0.000	0.000
51	A	52	PRO	0	0.035	0.043	44.713	0.173	0.173	0.000	0.000	0.000	0.000
52	A	53	ASN	0	-0.019	0.000	47.991	-0.125	-0.125	0.000	0.000	0.000	0.000
53	A	54	TYR	0	0.033	-0.026	42.564	0.041	0.041	0.000	0.000	0.000	0.000
54	A	55	GLU	-1	-0.873	-0.936	48.236	-6.716	-6.716	0.000	0.000	0.000	0.000
55	A	56	ASP	-1	-0.853	-0.923	51.053	-5.845	-5.845	0.000	0.000	0.000	0.000
56	A	57	LEU	0	-0.054	-0.032	48.000	0.071	0.071	0.000	0.000	0.000	0.000
57	A	58	LEU	0	-0.020	-0.017	47.324	0.000	0.000	0.000	0.000	0.000	0.000
58	A	59	ILE	0	-0.013	0.005	50.192	0.047	0.047	0.000	0.000	0.000	0.000
59	A	60	ARG	1	0.891	0.951	53.287	5.725	5.725	0.000	0.000	0.000	0.000
60	A	61	LYS	1	0.842	0.947	48.048	6.672	6.672	0.000	0.000	0.000	0.000
61	A	62	SER	0	0.024	0.010	51.951	0.117	0.117	0.000	0.000	0.000	0.000
62	A	63	ASN	0	0.039	0.014	49.744	-0.168	-0.168	0.000	0.000	0.000	0.000
63	A	64	HIS	0	-0.001	-0.004	49.308	-0.146	-0.146	0.000	0.000	0.000	0.000
64	A	65	ASN	0	-0.043	-0.018	49.596	0.043	0.043	0.000	0.000	0.000	0.000
65	A	66	PHE	0	0.042	0.024	44.389	-0.117	-0.117	0.000	0.000	0.000	0.000
66	A	67	LEU	0	-0.029	-0.006	44.664	0.088	0.088	0.000	0.000	0.000	0.000
67	A	68	VAL	0	0.038	0.016	40.002	-0.174	-0.174	0.000	0.000	0.000	0.000
68	A	69	GLN	0	-0.012	-0.003	39.936	0.181	0.181	0.000	0.000	0.000	0.000
69	A	70	ALA	0	0.053	0.027	37.082	-0.263	-0.263	0.000	0.000	0.000	0.000
70	A	71	GLY	0	0.006	-0.002	36.438	0.050	0.050	0.000	0.000	0.000	0.000
71	A	72	ASN	0	-0.027	-0.017	37.060	0.032	0.032	0.000	0.000	0.000	0.000
72	A	73	VAL	0	-0.001	0.005	40.546	0.183	0.183	0.000	0.000	0.000	0.000
73	A	74	GLN	0	0.015	0.017	41.579	-0.126	-0.126	0.000	0.000	0.000	0.000
74	A	75	LEU	0	-0.014	-0.007	40.301	0.107	0.107	0.000	0.000	0.000	0.000
75	A	76	ARG	1	0.832	0.903	44.082	6.484	6.484	0.000	0.000	0.000	0.000
76	A	77	VAL	0	0.050	0.031	44.938	-0.035	-0.035	0.000	0.000	0.000	0.000
77	A	78	ILE	0	-0.064	-0.047	47.418	0.179	0.179	0.000	0.000	0.000	0.000
78	A	79	GLY	0	-0.008	-0.004	48.581	0.157	0.157	0.000	0.000	0.000	0.000
79	A	80	HIS	0	-0.022	-0.015	46.823	-0.136	-0.136	0.000	0.000	0.000	0.000
80	A	81	SER	0	-0.041	-0.009	46.131	0.132	0.132	0.000	0.000	0.000	0.000
81	A	82	MET	0	0.014	0.038	44.069	-0.222	-0.222	0.000	0.000	0.000	0.000
82	A	83	GLN	0	-0.018	0.001	40.731	0.203	0.203	0.000	0.000	0.000	0.000
83	A	84	ASN	0	-0.024	-0.012	40.481	-0.064	-0.064	0.000	0.000	0.000	0.000
84	A	85	CYS	0	-0.005	0.010	38.549	0.190	0.190	0.000	0.000	0.000	0.000
85	A	86	VAL	0	-0.013	0.006	36.568	-0.151	-0.151	0.000	0.000	0.000	0.000
86	A	87	LEU	0	-0.002	-0.006	39.622	0.272	0.272	0.000	0.000	0.000	0.000
87	A	88	LYS	1	0.885	0.932	40.386	7.454	7.454	0.000	0.000	0.000	0.000
88	A	89	LEU	0	0.008	-0.006	41.935	0.253	0.253	0.000	0.000	0.000	0.000
89	A	90	LYS	1	0.845	0.920	43.051	6.853	6.853	0.000	0.000	0.000	0.000
90	A	91	VAL	0	0.025	0.002	41.931	0.127	0.127	0.000	0.000	0.000	0.000
91	A	92	ASP	-1	-0.854	-0.918	45.227	-6.800	-6.800	0.000	0.000	0.000	0.000
92	A	93	THR	0	-0.038	-0.016	42.400	0.096	0.096	0.000	0.000	0.000	0.000
93	A	94	ALA	0	0.034	0.004	41.258	-0.122	-0.122	0.000	0.000	0.000	0.000
94	A	95	ASN	0	-0.036	-0.023	34.204	0.104	0.104	0.000	0.000	0.000	0.000
95	A	96	PRO	0	-0.006	0.004	37.400	-0.098	-0.098	0.000	0.000	0.000	0.000
96	A	97	LYS	1	0.911	0.957	31.876	9.603	9.603	0.000	0.000	0.000	0.000
97	A	98	THR	0	0.011	0.006	32.386	-0.357	-0.357	0.000	0.000	0.000	0.000
98	A	99	PRO	0	-0.058	-0.010	29.387	0.039	0.039	0.000	0.000	0.000	0.000
99	A	100	LYS	1	0.903	0.929	30.215	10.506	10.506	0.000	0.000	0.000	0.000
100	A	101	TYR	0	-0.067	-0.054	29.892	-0.551	-0.551	0.000	0.000	0.000	0.000
101	A	102	LYS	1	0.926	0.961	28.234	11.504	11.504	0.000	0.000	0.000	0.000
102	A	103	PHE	0	0.017	0.017	30.954	-0.380	-0.380	0.000	0.000	0.000	0.000
103	A	104	VAL	0	-0.016	-0.013	27.672	0.165	0.165	0.000	0.000	0.000	0.000
104	A	105	ARG	1	0.832	0.900	30.518	9.422	9.422	0.000	0.000	0.000	0.000
105	A	106	ILE	0	-0.020	-0.008	24.704	-0.002	-0.002	0.000	0.000	0.000	0.000
106	A	107	GLN	0	0.042	0.008	26.804	0.443	0.443	0.000	0.000	0.000	0.000
107	A	108	PRO	0	0.005	0.006	25.879	-0.489	-0.489	0.000	0.000	0.000	0.000
108	A	109	GLY	0	0.040	0.012	22.416	0.044	0.044	0.000	0.000	0.000	0.000
109	A	110	GLN	0	-0.020	-0.008	20.989	-1.048	-1.048	0.000	0.000	0.000	0.000
110	A	111	THR	0	-0.036	-0.046	16.808	0.567	0.567	0.000	0.000	0.000	0.000
111	A	112	PHE	0	-0.012	0.001	19.559	0.613	0.613	0.000	0.000	0.000	0.000
112	A	113	SER	0	0.012	0.010	17.884	-0.984	-0.984	0.000	0.000	0.000	0.000
113	A	114	VAL	0	0.014	0.013	19.800	0.914	0.914	0.000	0.000	0.000	0.000
114	A	115	LEU	0	0.015	0.014	21.121	-0.659	-0.659	0.000	0.000	0.000	0.000
115	A	116	ALA	0	0.041	0.036	23.038	0.701	0.701	0.000	0.000	0.000	0.000
116	A	117	CYS	0	-0.037	0.002	24.872	-0.191	-0.191	0.000	0.000	0.000	0.000
117	A	118	TYR	0	0.052	0.028	26.307	0.164	0.164	0.000	0.000	0.000	0.000
118	A	119	ASN	0	0.000	-0.007	31.077	-0.185	-0.185	0.000	0.000	0.000	0.000
119	A	120	GLY	0	0.001	-0.003	33.207	0.159	0.159	0.000	0.000	0.000	0.000
120	A	121	SER	0	-0.062	-0.015	30.505	-0.031	-0.031	0.000	0.000	0.000	0.000
121	A	122	PRO	0	-0.002	-0.025	25.548	-0.168	-0.168	0.000	0.000	0.000	0.000
122	A	123	SER	0	-0.064	-0.038	24.944	0.011	0.011	0.000	0.000	0.000	0.000
123	A	124	GLY	0	0.002	-0.005	20.928	-0.434	-0.434	0.000	0.000	0.000	0.000
124	A	125	VAL	0	-0.012	0.002	17.325	0.518	0.518	0.000	0.000	0.000	0.000
125	A	126	TYR	0	-0.023	-0.009	16.167	-1.067	-1.067	0.000	0.000	0.000	0.000
126	A	127	GLN	0	0.043	0.023	14.324	1.343	1.343	0.000	0.000	0.000	0.000
127	A	128	CYS	0	-0.059	-0.012	16.346	-0.082	-0.082	0.000	0.000	0.000	0.000
128	A	129	ALA	0	0.046	0.013	18.234	-0.006	-0.006	0.000	0.000	0.000	0.000
129	A	130	MET	0	0.009	0.039	20.177	0.496	0.496	0.000	0.000	0.000	0.000
130	A	131	ARG	1	0.716	0.825	19.821	14.606	14.606	0.000	0.000	0.000	0.000
131	A	132	PRO	0	0.025	0.012	23.730	0.453	0.453	0.000	0.000	0.000	0.000
132	A	133	ASN	0	-0.051	0.001	26.902	0.149	0.149	0.000	0.000	0.000	0.000
133	A	134	PHE	0	0.007	-0.001	28.276	0.402	0.402	0.000	0.000	0.000	0.000
134	A	135	THR	0	-0.001	-0.003	27.379	0.181	0.181	0.000	0.000	0.000	0.000
135	A	136	ILE	0	-0.005	-0.010	23.444	-0.425	-0.425	0.000	0.000	0.000	0.000
136	A	137	LYS	1	0.879	0.942	21.131	14.510	14.510	0.000	0.000	0.000	0.000
137	A	138	GLY	0	0.019	0.022	21.072	-0.771	-0.771	0.000	0.000	0.000	0.000
138	A	139	SER	0	-0.041	-0.027	21.131	0.251	0.251	0.000	0.000	0.000	0.000
139	A	140	PHE	0	-0.008	-0.016	23.115	-0.183	-0.183	0.000	0.000	0.000	0.000
140	A	141	LEU	0	0.047	0.036	26.690	0.229	0.229	0.000	0.000	0.000	0.000
141	A	142	ASN	0	0.058	0.019	29.488	0.026	0.026	0.000	0.000	0.000	0.000
142	A	143	GLY	0	0.028	0.024	32.416	-0.106	-0.106	0.000	0.000	0.000	0.000
143	A	144	SER	0	0.026	0.016	28.529	0.004	0.004	0.000	0.000	0.000	0.000
144	A	145	CYS	-1	0.051	-0.050	30.275	-0.229	-0.229	0.000	0.000	0.000	0.000
145	A	146	GLY	0	-0.006	0.038	32.506	0.139	0.139	0.000	0.000	0.000	0.000
146	A	147	SER	0	-0.031	0.003	30.411	-0.260	-0.260	0.000	0.000	0.000	0.000
147	A	148	VAL	0	-0.051	-0.020	26.969	-0.129	-0.129	0.000	0.000	0.000	0.000
148	A	149	GLY	0	-0.020	-0.021	27.120	0.128	0.128	0.000	0.000	0.000	0.000
149	A	150	PHE	0	-0.028	-0.022	24.188	-0.570	-0.570	0.000	0.000	0.000	0.000
150	A	151	ASN	0	-0.050	-0.039	21.241	0.581	0.581	0.000	0.000	0.000	0.000
151	A	152	ILE	0	0.041	0.006	20.731	-1.454	-1.454	0.000	0.000	0.000	0.000
152	A	153	ASP	-1	-0.055	-0.018	20.917	0.768	0.768	0.000	0.000	0.000	0.000
153	A	154	TYR	0	-0.901	-0.962	21.400	-13.018	-13.018	0.000	0.000	0.000	0.000
154	A	155	ASP	-1	0.019	0.014	22.818	0.760	0.760	0.000	0.000	0.000	0.000
155	A	156	CYS	0	-0.765	-0.883	23.747	-11.159	-11.159	0.000	0.000	0.000	0.000
156	A	157	VAL	0	-0.065	-0.020	26.384	0.495	0.495	0.000	0.000	0.000	0.000
157	A	158	SER	0	0.010	0.011	25.539	-0.550	-0.550	0.000	0.000	0.000	0.000
158	A	159	PHE	0	-0.001	0.000	25.894	0.744	0.744	0.000	0.000	0.000	0.000
159	A	160	CYS	0	0.084	0.036	26.406	-0.596	-0.596	0.000	0.000	0.000	0.000
160	A	161	TYR	0	-0.029	0.015	25.644	0.156	0.156	0.000	0.000	0.000	0.000
161	A	162	MET	0	-0.010	0.024	26.597	0.183	0.183	0.000	0.000	0.000	0.000
162	A	163	HIS	0	0.048	0.046	28.668	-0.009	-0.009	0.000	0.000	0.000	0.000
163	A	164	HIS	0	-0.010	-0.010	28.507	0.100	0.100	0.000	0.000	0.000	0.000
164	A	165	MET	0	-0.022	-0.011	30.435	0.473	0.473	0.000	0.000	0.000	0.000
165	A	166	GLU	-1	-0.006	-0.002	32.305	0.381	0.381	0.000	0.000	0.000	0.000
166	A	167	LEU	0	-0.810	-0.879	29.639	-11.037	-11.037	0.000	0.000	0.000	0.000
167	A	168	PRO	0	-0.005	-0.008	31.224	0.408	0.408	0.000	0.000	0.000	0.000
168	A	169	THR	0	0.007	-0.012	32.471	-0.136	-0.136	0.000	0.000	0.000	0.000
169	A	170	GLY	0	-0.031	-0.020	29.832	0.045	0.045	0.000	0.000	0.000	0.000
170	A	171	VAL	0	0.020	0.022	28.836	-0.325	-0.325	0.000	0.000	0.000	0.000
171	A	172	HIS	0	-0.055	-0.011	25.826	-0.431	-0.431	0.000	0.000	0.000	0.000
172	A	173	ALA	0	-0.025	-0.025	25.900	0.125	0.125	0.000	0.000	0.000	0.000
173	A	174	GLY	0	0.043	0.018	28.574	-0.154	-0.154	0.000	0.000	0.000	0.000
174	A	175	THR	0	0.016	-0.010	30.875	0.128	0.128	0.000	0.000	0.000	0.000
175	A	176	ASP	-1	-0.028	-0.001	31.914	0.076	0.076	0.000	0.000	0.000	0.000
176	A	177	LEU	0	-0.736	-0.850	31.587	-9.689	-9.689	0.000	0.000	0.000	0.000
177	A	178	GLU	-1	-0.023	-0.025	30.748	0.182	0.182	0.000	0.000	0.000	0.000
178	A	179	GLY	0	-0.906	-0.932	34.335	-8.129	-8.129	0.000	0.000	0.000	0.000
179	A	180	ASN	0	0.016	0.012	36.307	0.285	0.285	0.000	0.000	0.000	0.000
180	A	181	PHE	0	-0.029	-0.023	36.795	0.167	0.167	0.000	0.000	0.000	0.000
181	A	182	TYR	0	0.052	0.009	34.286	-0.327	-0.327	0.000	0.000	0.000	0.000
182	A	183	GLY	0	-0.073	-0.024	29.712	0.056	0.056	0.000	0.000	0.000	0.000
183	A	184	PRO	0	0.055	0.019	32.680	-0.098	-0.098	0.000	0.000	0.000	0.000
184	A	185	PHE	0	-0.067	-0.031	34.012	0.166	0.166	0.000	0.000	0.000	0.000
185	A	186	VAL	0	-0.008	-0.004	31.768	0.209	0.209	0.000	0.000	0.000	0.000
186	A	187	ASP	-1	0.055	0.035	37.111	0.103	0.103	0.000	0.000	0.000	0.000
187	A	188	ARG	1	-0.691	-0.756	38.931	-7.998	-7.998	0.000	0.000	0.000	0.000
188	A	189	GLN	0	0.877	0.926	40.094	7.319	7.319	0.000	0.000	0.000	0.000
189	A	190	THR	0	0.047	0.049	39.277	-0.293	-0.293	0.000	0.000	0.000	0.000
190	A	191	ALA	0	-0.038	-0.030	40.712	0.237	0.237	0.000	0.000	0.000	0.000
191	A	192	GLN	0	0.012	0.002	39.248	-0.235	-0.235	0.000	0.000	0.000	0.000
192	A	193	ALA	0	-0.009	-0.009	37.210	0.115	0.115	0.000	0.000	0.000	0.000
193	A	194	ALA	0	0.006	0.006	36.359	-0.222	-0.222	0.000	0.000	0.000	0.000
194	A	195	GLY	0	0.012	0.015	31.496	0.034	0.034	0.000	0.000	0.000	0.000
195	A	196	THR	0	0.002	-0.005	33.144	0.150	0.150	0.000	0.000	0.000	0.000
196	A	197	ASP	-1	0.003	-0.008	30.351	-0.135	-0.135	0.000	0.000	0.000	0.000
197	A	198	THR	0	-0.805	-0.893	24.992	-12.951	-12.951	0.000	0.000	0.000	0.000
198	A	199	THR	0	-0.015	-0.009	26.030	0.217	0.217	0.000	0.000	0.000	0.000
199	A	200	ILE	0	-0.002	0.000	19.731	-0.436	-0.436	0.000	0.000	0.000	0.000
200	A	201	THR	0	-0.042	-0.006	19.811	0.540	0.540	0.000	0.000	0.000	0.000
201	A	202	VAL	0	0.028	-0.016	19.440	-1.093	-1.093	0.000	0.000	0.000	0.000
202	A	203	ASN	0	0.010	0.000	19.253	-0.777	-0.777	0.000	0.000	0.000	0.000
203	A	204	VAL	0	0.030	0.009	16.451	-0.444	-0.444	0.000	0.000	0.000	0.000
204	A	205	LEU	0	0.013	0.020	15.009	-1.718	-1.718	0.000	0.000	0.000	0.000
205	A	206	ALA	0	-0.023	-0.016	14.552	-1.390	-1.390	0.000	0.000	0.000	0.000
206	A	207	TRP	0	0.020	0.018	14.431	-0.871	-0.871	0.000	0.000	0.000	0.000
207	A	208	LEU	0	-0.010	-0.002	8.384	-0.840	-0.840	0.000	0.000	0.000	0.000
208	A	209	TYR	0	0.014	0.001	10.029	-2.731	-2.731	0.000	0.000	0.000	0.000
209	A	210	ALA	0	-0.016	-0.036	11.436	-0.861	-0.861	0.000	0.000	0.000	0.000
210	A	211	ALA	0	0.022	0.014	7.800	-1.040	-1.040	0.000	0.000	0.000	0.000
211	A	212	VAL	0	-0.007	-0.007	6.827	-4.969	-4.969	0.000	0.000	0.000	0.000
212	A	213	ILE	0	-0.026	-0.005	7.842	-1.877	-1.877	0.000	0.000	0.000	0.000
213	A	214	ASN	0	-0.017	-0.004	7.391	0.279	0.279	0.000	0.000	0.000	0.000
214	A	215	GLY	0	-0.131	-0.068	2.798	-19.553	-18.300	0.451	-0.914	-0.790	-0.010
215	A	216	ASP	-1	0.000	0.004	5.746	-3.840	-3.840	0.000	0.000	0.000	0.000
216	A	217	ARG	1	-0.889	-0.945	6.813	-32.041	-32.041	0.000	0.000	0.000	0.000
217	A	218	TRP	0	1.005	0.978	8.839	22.382	22.382	0.000	0.000	0.000	0.000
218	A	219	PHE	0	-0.017	-0.009	11.563	3.364	3.364	0.000	0.000	0.000	0.000
219	A	220	LEU	0	0.008	-0.004	10.871	1.466	1.466	0.000	0.000	0.000	0.000
220	A	221	ASN	0	-0.019	0.003	14.782	0.706	0.706	0.000	0.000	0.000	0.000
221	A	222	ARG	1	-0.005	-0.009	17.610	0.654	0.654	0.000	0.000	0.000	0.000
222	A	223	PHE	0	0.956	0.981	21.411	11.084	11.084	0.000	0.000	0.000	0.000
223	A	224	THR	0	-0.067	-0.026	24.123	0.647	0.647	0.000	0.000	0.000	0.000
224	A	225	THR	0	0.074	0.025	24.264	-0.377	-0.377	0.000	0.000	0.000	0.000
225	A	226	THR	0	-0.049	-0.023	25.377	0.437	0.437	0.000	0.000	0.000	0.000
226	A	227	LEU	0	0.013	-0.022	28.052	-0.005	-0.005	0.000	0.000	0.000	0.000
227	A	228	ASN	0	0.072	0.023	26.966	-0.161	-0.161	0.000	0.000	0.000	0.000
228	A	229	ASP	-1	0.004	0.003	29.418	-0.180	-0.180	0.000	0.000	0.000	0.000
229	A	230	PHE	0	-0.860	-0.898	30.555	-9.708	-9.708	0.000	0.000	0.000	0.000
230	A	231	ASN	0	-0.022	-0.016	22.719	-0.086	-0.086	0.000	0.000	0.000	0.000
231	A	232	LEU	0	0.020	-0.003	27.872	-0.507	-0.507	0.000	0.000	0.000	0.000
232	A	233	VAL	0	-0.012	0.010	29.434	0.104	0.104	0.000	0.000	0.000	0.000
233	A	234	ALA	0	-0.034	-0.017	26.149	0.119	0.119	0.000	0.000	0.000	0.000
234	A	235	MET	0	0.010	-0.001	26.090	-0.175	-0.175	0.000	0.000	0.000	0.000
235	A	236	LYS	1	0.023	0.007	27.045	-0.078	-0.078	0.000	0.000	0.000	0.000
236	A	237	TYR	0	0.880	0.955	29.409	10.569	10.569	0.000	0.000	0.000	0.000
237	A	238	ASN	0	-0.011	-0.011	24.937	0.314	0.314	0.000	0.000	0.000	0.000
238	A	239	TYR	0	-0.030	0.000	25.668	-0.406	-0.406	0.000	0.000	0.000	0.000
239	A	240	GLU	-1	0.043	0.010	19.410	-0.769	-0.769	0.000	0.000	0.000	0.000
240	A	241	PRO	0	-0.861	-0.911	24.330	-12.460	-12.460	0.000	0.000	0.000	0.000
241	A	242	LEU	0	-0.026	-0.009	25.727	-0.326	-0.326	0.000	0.000	0.000	0.000
242	A	243	THR	0	-0.011	-0.003	22.682	-0.220	-0.220	0.000	0.000	0.000	0.000
243	A	244	GLN	0	0.040	-0.004	26.400	0.527	0.527	0.000	0.000	0.000	0.000
244	A	245	ASP	-1	-0.009	-0.037	26.982	-0.332	-0.332	0.000	0.000	0.000	0.000
245	A	246	HIS	0	-0.843	-0.910	27.610	-10.985	-10.985	0.000	0.000	0.000	0.000
246	A	247	VAL	0	-0.002	0.005	23.277	-0.367	-0.367	0.000	0.000	0.000	0.000
247	A	248	ASP	-1	-0.031	-0.016	22.898	-0.702	-0.702	0.000	0.000	0.000	0.000
248	A	249	ILE	0	-0.833	-0.912	23.450	-11.975	-11.975	0.000	0.000	0.000	0.000
249	A	250	LEU	0	-0.045	-0.021	20.737	-0.439	-0.439	0.000	0.000	0.000	0.000
250	A	251	GLY	0	-0.060	-0.027	17.567	-0.888	-0.888	0.000	0.000	0.000	0.000
251	A	252	PRO	0	0.052	0.039	19.241	-0.616	-0.616	0.000	0.000	0.000	0.000
252	A	253	LEU	0	-0.006	-0.014	17.716	-0.207	-0.207	0.000	0.000	0.000	0.000
253	A	254	SER	0	0.005	0.027	13.019	-0.557	-0.557	0.000	0.000	0.000	0.000
254	A	255	ALA	0	-0.033	-0.022	16.099	-0.273	-0.273	0.000	0.000	0.000	0.000
255	A	256	GLN	0	-0.020	-0.025	18.816	0.042	0.042	0.000	0.000	0.000	0.000
256	A	257	THR	0	-0.075	-0.049	13.463	-1.051	-1.051	0.000	0.000	0.000	0.000
257	A	258	GLY	0	-0.046	-0.038	13.037	-0.209	-0.209	0.000	0.000	0.000	0.000
258	A	259	ILE	0	0.004	0.018	15.694	0.101	0.101	0.000	0.000	0.000	0.000
259	A	260	ALA	0	-0.021	0.009	15.718	0.604	0.604	0.000	0.000	0.000	0.000
260	A	261	VAL	0	0.056	0.049	19.525	-0.288	-0.288	0.000	0.000	0.000	0.000
261	A	262	LEU	0	0.084	0.040	20.700	-0.267	-0.267	0.000	0.000	0.000	0.000
262	A	263	ASP	-1	-0.012	-0.009	21.851	-0.235	-0.235	0.000	0.000	0.000	0.000
263	A	264	MET	0	-0.893	-0.925	20.821	-14.620	-14.620	0.000	0.000	0.000	0.000
264	A	265	CYS	0	0.074	0.048	14.642	-0.278	-0.278	0.000	0.000	0.000	0.000
265	A	266	ALA	0	-0.080	-0.044	19.427	-0.194	-0.194	0.000	0.000	0.000	0.000
266	A	267	SER	0	-0.014	0.008	21.967	0.253	0.253	0.000	0.000	0.000	0.000
267	A	268	LEU	0	0.031	0.007	17.824	0.097	0.097	0.000	0.000	0.000	0.000
268	A	269	LYS	1	-0.036	-0.016	17.849	-0.140	-0.140	0.000	0.000	0.000	0.000
269	A	270	GLU	-1	0.971	0.985	19.677	11.446	11.446	0.000	0.000	0.000	0.000
270	A	271	LEU	0	-0.889	-0.929	21.332	-13.614	-13.614	0.000	0.000	0.000	0.000
271	A	272	LEU	0	-0.008	-0.005	15.749	0.093	0.093	0.000	0.000	0.000	0.000
272	A	273	GLN	0	-0.053	-0.020	19.892	0.162	0.162	0.000	0.000	0.000	0.000
273	A	274	ASN	0	-0.100	-0.050	22.429	0.364	0.364	0.000	0.000	0.000	0.000
274	A	275	GLY	0	-0.017	-0.012	22.688	0.853	0.853	0.000	0.000	0.000	0.000
275	A	276	MET	0	0.008	0.020	20.527	0.062	0.062	0.000	0.000	0.000	0.000
276	A	277	ASN	0	-0.008	-0.008	12.691	-0.009	-0.009	0.000	0.000	0.000	0.000
277	A	278	GLY	0	-0.044	-0.016	17.512	-0.809	-0.809	0.000	0.000	0.000	0.000
278	A	279	ARG	1	0.021	0.009	18.287	0.193	0.193	0.000	0.000	0.000	0.000
279	A	280	THR	0	0.850	0.939	14.050	17.189	17.189	0.000	0.000	0.000	0.000
280	A	281	ILE	0	-0.014	-0.015	9.990	0.615	0.615	0.000	0.000	0.000	0.000
281	A	282	LEU	0	-0.001	0.011	8.807	0.046	0.046	0.000	0.000	0.000	0.000
282	A	283	GLY	0	-0.040	-0.020	3.459	-2.745	-2.527	0.002	-0.085	-0.134	-0.001
283	A	284	SER	0	-0.046	-0.013	5.636	-1.199	-1.199	0.000	0.000	0.000	0.000
284	A	285	ALA	0	0.020	0.015	7.386	2.820	2.820	0.000	0.000	0.000	0.000
285	A	286	LEU	0	0.036	-0.001	10.391	0.111	0.111	0.000	0.000	0.000	0.000
286	A	287	LEU	0	-0.051	-0.019	13.481	1.923	1.923	0.000	0.000	0.000	0.000
287	A	288	GLU	-1	-0.002	-0.007	13.280	-1.788	-1.788	0.000	0.000	0.000	0.000
288	A	289	ASP	-1	-0.843	-0.908	10.766	-23.149	-23.149	0.000	0.000	0.000	0.000
289	A	290	GLU	-1	-0.744	-0.829	13.753	-17.215	-17.215	0.000	0.000	0.000	0.000
290	A	291	PHE	0	-0.761	-0.852	14.590	-18.072	-18.072	0.000	0.000	0.000	0.000
291	A	292	THR	0	-0.054	-0.024	8.768	-1.153	-1.153	0.000	0.000	0.000	0.000
292	A	293	PRO	0	0.023	0.005	14.028	0.560	0.560	0.000	0.000	0.000	0.000
293	A	294	PHE	0	0.035	-0.004	15.124	-1.536	-1.536	0.000	0.000	0.000	0.000
294	A	295	ASP	-1	0.035	0.014	15.532	-0.925	-0.925	0.000	0.000	0.000	0.000
295	A	296	VAL	0	-0.766	-0.824	13.398	-20.238	-20.238	0.000	0.000	0.000	0.000
296	A	297	VAL	0	0.002	0.004	10.141	-2.126	-2.126	0.000	0.000	0.000	0.000
297	A	298	ARG	1	0.030	0.018	11.201	-1.660	-1.660	0.000	0.000	0.000	0.000
298	A	299	GLN	0	0.863	0.940	13.037	19.617	19.617	0.000	0.000	0.000	0.000
299	A	300	CYS	0	-0.015	-0.016	6.395	-6.243	-6.243	0.000	0.000	0.000	0.000
300	A	301	SER	0	-0.077	-0.044	8.528	-4.064	-4.064	0.000	0.000	0.000	0.000
301	A	302	GLY	0	-0.062	-0.048	9.528	0.983	0.983	0.000	0.000	0.000	0.000
302	A	303	VAL	0	-0.021	0.002	11.815	1.171	1.171	0.000	0.000	0.000	0.000
303	A	304	THR	0	-0.032	-0.017	12.668	1.375	1.375	0.000	0.000	0.000	0.000
304	A	305	PHE	-1	-0.025	-0.012	15.158	-0.948	-0.948	0.000	0.000	0.000	0.000
305	A	1	LIG	0	-0.967	-0.978	16.148	-13.858	-13.858	0.000	0.000	0.000	0.000
306	A	2	LIG	0	-0.023	-0.040	20.241	-0.283	-0.283	0.000	0.000	0.000	0.000
307	A	3	LIG	0	-0.012	-0.030	18.983	0.452	0.452	0.000	0.000	0.000	0.000
308	A	601	HOH	0	-0.019	-0.026	20.822	0.255	0.255	0.000	0.000	0.000	0.000
309	A	610	HOH	0	-0.007	-0.024	26.843	0.071	0.071	0.000	0.000	0.000	0.000
310	A	629	HOH	0	-0.004	-0.009	31.061	0.133	0.133	0.000	0.000	0.000	0.000
311	A	635	HOH	0	-0.027	-0.046	13.828	-0.145	-0.145	0.000	0.000	0.000	0.000
312	A	640	HOH	0	-0.022	-0.019	20.103	-0.088	-0.088	0.000	0.000	0.000	0.000
313	A	646	HOH	0	-0.021	-0.029	30.454	-0.009	-0.009	0.000	0.000	0.000	0.000
314	A	648	HOH	0	-0.029	-0.025	33.846	0.001	0.001	0.000	0.000	0.000	0.000
315	A	650	HOH	0	0.000	0.002	14.652	-0.037	-0.037	0.000	0.000	0.000	0.000
316	A	658	HOH	0	-0.026	-0.035	31.244	0.125	0.125	0.000	0.000	0.000	0.000
317	A	659	HOH	0	-0.011	-0.011	18.330	-0.365	-0.365	0.000	0.000	0.000	0.000
318	A	664	HOH	0	-0.031	-0.025	32.183	0.076	0.076	0.000	0.000	0.000	0.000
319	A	666	HOH	0	0.006	-0.007	39.319	-0.030	-0.030	0.000	0.000	0.000	0.000
320	A	676	HOH	0	-0.037	-0.035	38.338	0.032	0.032	0.000	0.000	0.000	0.000
321	A	692	HOH	0	-0.015	-0.008	44.888	-0.007	-0.007	0.000	0.000	0.000	0.000
322	A	698	HOH	0	-0.007	-0.024	25.277	-0.130	-0.130	0.000	0.000	0.000	0.000
323	A	699	HOH	0	-0.005	-0.047	40.807	-0.009	-0.009	0.000	0.000	0.000	0.000
324	A	706	HOH	0	0.034	0.019	48.966	-0.044	-0.044	0.000	0.000	0.000	0.000
325	A	707	HOH	0	-0.024	-0.040	42.850	0.052	0.052	0.000	0.000	0.000	0.000
326	A	708	HOH	0	-0.004	-0.008	39.262	0.006	0.006	0.000	0.000	0.000	0.000
327	A	710	HOH	0	-0.016	-0.017	12.560	0.668	0.668	0.000	0.000	0.000	0.000
328	A	711	HOH	0	-0.012	-0.024	23.357	-0.273	-0.273	0.000	0.000	0.000	0.000
329	A	722	HOH	0	-0.028	-0.022	51.599	-0.049	-0.049	0.000	0.000	0.000	0.000
330	A	740	HOH	0	-0.006	-0.008	12.154	-1.131	-1.131	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:2:GLY )