FMO DATABASE

FMODB ID: 98R92

Calculation Name: 3E3M-A-Xray372

Preferred Name:
Warning: Undefined array key "pref_name" in /home/FMODBwui_src/fmodbwui/detail.php on line 446

Target Type:
Warning: Undefined array key "target_type" in /home/FMODBwui_src/fmodbwui/detail.php on line 447

Ligand Name:
Warning: Undefined variable $Ligand in /home/FMODBwui_src/fmodbwui/detail.php on line 448

Warning: Trying to access array offset on value of type null in /home/FMODBwui_src/fmodbwui/detail.php on line 448

Warning: Trying to access array offset on value of type null in /home/FMODBwui_src/fmodbwui/detail.php on line 448

ligand 3-letter code:
Warning: Undefined variable $Ligand in /home/FMODBwui_src/fmodbwui/detail.php on line 449

Warning: Trying to access array offset on value of type null in /home/FMODBwui_src/fmodbwui/detail.php on line 449

Warning: Trying to access array offset on value of type null in /home/FMODBwui_src/fmodbwui/detail.php on line 449

PDB ID: 3E3M

Chain ID: A

ChEMBL ID:
Warning: Undefined array key "chembl_id" in /home/FMODBwui_src/fmodbwui/detail.php on line 452

Warning: Undefined array key "chembl_id" in /home/FMODBwui_src/fmodbwui/detail.php on line 452

UniProt ID: Q5LKY7

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:

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	270
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3628193.472623
FMO2-HF: Nuclear repulsion	3524144.084466
FMO2-HF: Total energy	-104049.388156
FMO2-MP2: Total energy	-104355.542677

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:69:GLY)

Summations of interaction energy for fragment #1(A:69: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.
-3.026	1.524	1.181	-2.473	-3.258	-0.003

Interaction energy analysis for fragmet #1(A:69:GLY)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.076 / q_NPA : 0.044

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	71	VAL	0	0.022	0.025	3.787	-0.093	2.115	-0.022	-1.248	-0.938	0.005
4	A	72	GLY	0	0.026	0.007	6.981	0.058	0.058	0.000	0.000	0.000	0.000
5	A	73	LEU	0	-0.014	-0.002	10.093	0.089	0.089	0.000	0.000	0.000	0.000
6	A	74	LEU	0	-0.023	-0.002	13.433	0.039	0.039	0.000	0.000	0.000	0.000
7	A	75	LEU	0	0.027	-0.006	16.669	0.015	0.015	0.000	0.000	0.000	0.000
8	A	76	PRO	0	-0.002	0.030	19.692	0.012	0.012	0.000	0.000	0.000	0.000
9	A	77	SER	0	0.004	-0.013	22.787	0.023	0.023	0.000	0.000	0.000	0.000
10	A	78	LEU	0	0.016	0.004	20.011	-0.034	-0.034	0.000	0.000	0.000	0.000
11	A	79	ASN	0	0.003	0.005	23.470	-0.003	-0.003	0.000	0.000	0.000	0.000
12	A	80	ASN	0	0.056	0.021	24.734	0.005	0.005	0.000	0.000	0.000	0.000
13	A	81	LEU	0	0.077	0.039	24.421	-0.027	-0.027	0.000	0.000	0.000	0.000
14	A	82	HIS	1	0.863	0.947	24.458	0.236	0.236	0.000	0.000	0.000	0.000
15	A	83	PHE	0	0.023	0.018	20.697	-0.021	-0.021	0.000	0.000	0.000	0.000
16	A	84	ALA	0	0.038	0.029	19.770	-0.055	-0.055	0.000	0.000	0.000	0.000
17	A	85	GLN	0	0.027	-0.010	19.883	-0.032	-0.032	0.000	0.000	0.000	0.000
18	A	86	THR	0	-0.027	-0.016	17.400	-0.014	-0.014	0.000	0.000	0.000	0.000
19	A	87	ALA	0	0.040	0.012	15.759	-0.061	-0.061	0.000	0.000	0.000	0.000
20	A	88	GLN	0	-0.003	0.023	15.175	-0.111	-0.111	0.000	0.000	0.000	0.000
21	A	89	SER	0	0.005	-0.002	16.156	-0.059	-0.059	0.000	0.000	0.000	0.000
22	A	90	LEU	0	-0.027	-0.009	12.013	-0.016	-0.016	0.000	0.000	0.000	0.000
23	A	91	THR	0	-0.024	-0.030	11.325	-0.213	-0.213	0.000	0.000	0.000	0.000
24	A	92	ASP	-1	-0.889	-0.930	11.449	-0.855	-0.855	0.000	0.000	0.000	0.000
25	A	93	VAL	0	-0.095	-0.047	12.265	-0.009	-0.009	0.000	0.000	0.000	0.000
26	A	94	LEU	0	-0.028	-0.024	7.793	0.052	0.052	0.000	0.000	0.000	0.000
27	A	95	GLU	-1	-0.912	-0.947	7.741	-1.703	-1.703	0.000	0.000	0.000	0.000
28	A	96	GLN	0	-0.067	-0.022	8.983	0.044	0.044	0.000	0.000	0.000	0.000
29	A	97	GLY	0	-0.029	-0.019	8.566	0.229	0.229	0.000	0.000	0.000	0.000
30	A	98	GLY	0	-0.036	-0.008	5.590	0.104	0.104	0.000	0.000	0.000	0.000
31	A	99	LEU	0	-0.060	-0.025	2.297	-2.984	-2.138	0.915	-0.510	-1.252	-0.003
32	A	100	GLN	0	0.045	0.017	4.112	1.252	1.548	-0.001	-0.069	-0.226	0.000
33	A	101	LEU	0	0.002	0.006	5.993	-0.381	-0.381	0.000	0.000	0.000	0.000
34	A	102	LEU	0	-0.033	-0.017	7.318	0.274	0.274	0.000	0.000	0.000	0.000
35	A	103	LEU	0	0.018	0.000	10.175	0.076	0.076	0.000	0.000	0.000	0.000
36	A	104	GLY	0	0.005	0.002	13.659	0.067	0.067	0.000	0.000	0.000	0.000
37	A	105	TYR	0	-0.017	-0.012	16.063	-0.003	-0.003	0.000	0.000	0.000	0.000
38	A	106	THR	0	0.062	0.001	19.735	0.031	0.031	0.000	0.000	0.000	0.000
39	A	107	ALA	0	-0.025	-0.011	22.076	0.027	0.027	0.000	0.000	0.000	0.000
40	A	108	TYR	0	0.031	-0.009	25.005	0.006	0.006	0.000	0.000	0.000	0.000
41	A	109	SER	0	0.008	0.038	25.770	0.012	0.012	0.000	0.000	0.000	0.000
42	A	110	PRO	0	0.090	0.034	24.658	-0.015	-0.015	0.000	0.000	0.000	0.000
43	A	111	GLU	-1	-0.862	-0.937	24.449	-0.105	-0.105	0.000	0.000	0.000	0.000
44	A	112	ARG	1	0.913	0.963	21.564	0.164	0.164	0.000	0.000	0.000	0.000
45	A	113	GLU	-1	-0.842	-0.921	20.067	-0.242	-0.242	0.000	0.000	0.000	0.000
46	A	114	GLU	-1	-0.832	-0.903	19.531	-0.079	-0.079	0.000	0.000	0.000	0.000
47	A	115	GLN	0	-0.018	-0.016	19.928	-0.001	-0.001	0.000	0.000	0.000	0.000
48	A	116	LEU	0	-0.027	-0.015	16.541	0.008	0.008	0.000	0.000	0.000	0.000
49	A	117	VAL	0	0.003	0.009	15.327	-0.024	-0.024	0.000	0.000	0.000	0.000
50	A	118	GLU	-1	-0.892	-0.930	15.174	0.058	0.058	0.000	0.000	0.000	0.000
51	A	119	THR	0	-0.037	-0.022	15.116	0.025	0.025	0.000	0.000	0.000	0.000
52	A	120	MET	0	-0.016	-0.006	10.253	-0.006	-0.006	0.000	0.000	0.000	0.000
53	A	121	LEU	0	0.036	0.008	10.375	0.025	0.025	0.000	0.000	0.000	0.000
54	A	122	ARG	1	0.830	0.906	11.200	-0.023	-0.023	0.000	0.000	0.000	0.000
55	A	123	ARG	1	0.899	0.957	8.302	0.173	0.173	0.000	0.000	0.000	0.000
56	A	124	ARG	1	0.832	0.917	6.761	-0.500	-0.500	0.000	0.000	0.000	0.000
57	A	125	PRO	0	0.015	0.036	5.466	0.429	0.429	0.000	0.000	0.000	0.000
58	A	126	GLU	-1	-0.865	-0.961	2.824	0.805	2.005	0.289	-0.646	-0.842	-0.005
59	A	127	ALA	0	0.006	0.000	5.504	0.220	0.220	0.000	0.000	0.000	0.000
60	A	128	MET	0	-0.025	-0.009	8.773	-0.211	-0.211	0.000	0.000	0.000	0.000
61	A	129	VAL	0	0.021	0.010	11.553	0.081	0.081	0.000	0.000	0.000	0.000
62	A	130	LEU	0	-0.016	-0.013	14.084	-0.007	-0.007	0.000	0.000	0.000	0.000
63	A	131	SER	0	-0.040	-0.028	17.419	0.018	0.018	0.000	0.000	0.000	0.000
64	A	132	TYR	0	-0.030	-0.016	20.336	0.022	0.022	0.000	0.000	0.000	0.000
65	A	133	ASP	-1	-0.795	-0.901	23.088	-0.210	-0.210	0.000	0.000	0.000	0.000
66	A	134	GLY	0	0.059	0.049	25.529	0.014	0.014	0.000	0.000	0.000	0.000
67	A	135	HIS	1	0.727	0.822	21.076	0.189	0.189	0.000	0.000	0.000	0.000
68	A	136	THR	0	0.062	0.018	24.981	0.007	0.007	0.000	0.000	0.000	0.000
69	A	137	GLU	-1	-0.852	-0.950	25.359	-0.066	-0.066	0.000	0.000	0.000	0.000
70	A	138	GLN	0	-0.019	0.001	22.710	0.008	0.008	0.000	0.000	0.000	0.000
71	A	139	THR	0	0.023	0.006	20.022	0.004	0.004	0.000	0.000	0.000	0.000
72	A	140	ILE	0	0.009	0.015	20.618	-0.006	-0.006	0.000	0.000	0.000	0.000
73	A	141	ARG	1	0.911	0.958	21.587	0.028	0.028	0.000	0.000	0.000	0.000
74	A	142	LEU	0	-0.065	-0.034	18.186	0.023	0.023	0.000	0.000	0.000	0.000
75	A	143	LEU	0	-0.005	-0.005	15.956	0.012	0.012	0.000	0.000	0.000	0.000
76	A	144	GLN	0	-0.011	-0.012	17.484	0.012	0.012	0.000	0.000	0.000	0.000
77	A	145	ARG	1	0.910	0.962	18.333	-0.034	-0.034	0.000	0.000	0.000	0.000
78	A	146	ALA	0	-0.023	0.011	13.672	0.046	0.046	0.000	0.000	0.000	0.000
79	A	147	SER	0	-0.033	-0.024	13.957	-0.009	-0.009	0.000	0.000	0.000	0.000
80	A	148	ILE	0	-0.026	-0.002	8.823	0.068	0.068	0.000	0.000	0.000	0.000
81	A	149	PRO	0	-0.001	0.005	9.974	-0.002	-0.002	0.000	0.000	0.000	0.000
82	A	150	ILE	0	0.029	0.022	12.048	-0.084	-0.084	0.000	0.000	0.000	0.000
83	A	151	VAL	0	-0.012	-0.013	13.760	0.036	0.036	0.000	0.000	0.000	0.000
84	A	152	GLU	-1	-0.761	-0.855	16.289	-0.236	-0.236	0.000	0.000	0.000	0.000
85	A	153	ILE	0	0.016	-0.001	17.463	0.015	0.015	0.000	0.000	0.000	0.000
86	A	154	TRP	0	-0.030	-0.044	20.541	0.042	0.042	0.000	0.000	0.000	0.000
87	A	155	GLU	-1	-0.769	-0.889	23.853	-0.150	-0.150	0.000	0.000	0.000	0.000
88	A	156	LYS	1	0.813	0.920	24.555	0.169	0.169	0.000	0.000	0.000	0.000
89	A	157	PRO	0	0.017	0.016	23.736	0.015	0.015	0.000	0.000	0.000	0.000
90	A	158	ALA	0	-0.011	-0.008	27.042	0.004	0.004	0.000	0.000	0.000	0.000
91	A	159	HIS	0	-0.018	-0.018	27.640	0.007	0.007	0.000	0.000	0.000	0.000
92	A	160	PRO	0	-0.034	0.009	22.906	-0.003	-0.003	0.000	0.000	0.000	0.000
93	A	161	ILE	0	-0.006	-0.008	19.183	0.017	0.017	0.000	0.000	0.000	0.000
94	A	162	GLY	0	0.007	-0.003	18.512	0.021	0.021	0.000	0.000	0.000	0.000
95	A	163	HIS	0	-0.007	0.011	15.855	0.013	0.013	0.000	0.000	0.000	0.000
96	A	164	THR	0	-0.012	-0.031	19.233	-0.009	-0.009	0.000	0.000	0.000	0.000
97	A	165	VAL	0	0.015	0.012	18.252	0.005	0.005	0.000	0.000	0.000	0.000
98	A	166	GLY	0	0.028	0.010	21.201	-0.015	-0.015	0.000	0.000	0.000	0.000
99	A	167	PHE	0	-0.048	-0.021	24.353	0.014	0.014	0.000	0.000	0.000	0.000
100	A	168	SER	0	0.028	0.028	28.062	0.000	0.000	0.000	0.000	0.000	0.000
101	A	169	ASN	0	0.027	-0.014	28.174	0.005	0.005	0.000	0.000	0.000	0.000
102	A	170	GLU	-1	-0.767	-0.848	31.883	-0.098	-0.098	0.000	0.000	0.000	0.000
103	A	171	ARG	1	0.972	0.975	33.228	0.136	0.136	0.000	0.000	0.000	0.000
104	A	172	ALA	0	-0.008	0.005	33.240	0.004	0.004	0.000	0.000	0.000	0.000
105	A	173	ALA	0	0.022	0.014	35.310	0.003	0.003	0.000	0.000	0.000	0.000
106	A	174	TYR	0	-0.085	-0.052	37.722	0.005	0.005	0.000	0.000	0.000	0.000
107	A	175	ASP	-1	-0.869	-0.955	37.733	-0.109	-0.109	0.000	0.000	0.000	0.000
108	A	176	MET	0	-0.049	-0.015	39.079	0.006	0.006	0.000	0.000	0.000	0.000
109	A	177	THR	0	0.007	-0.016	40.846	0.005	0.005	0.000	0.000	0.000	0.000
110	A	178	ASN	0	0.041	0.012	43.232	0.007	0.007	0.000	0.000	0.000	0.000
111	A	179	ALA	0	-0.048	-0.014	43.362	0.004	0.004	0.000	0.000	0.000	0.000
112	A	180	LEU	0	0.001	-0.007	43.898	0.003	0.003	0.000	0.000	0.000	0.000
113	A	181	LEU	0	0.019	0.008	46.953	0.004	0.004	0.000	0.000	0.000	0.000
114	A	182	ALA	0	-0.056	-0.025	48.390	0.004	0.004	0.000	0.000	0.000	0.000
115	A	183	ARG	1	0.800	0.903	45.945	0.091	0.091	0.000	0.000	0.000	0.000
116	A	184	GLY	0	-0.018	0.002	50.998	0.001	0.001	0.000	0.000	0.000	0.000
117	A	185	PHE	0	-0.042	-0.001	49.682	0.002	0.002	0.000	0.000	0.000	0.000
118	A	186	ARG	1	0.933	0.956	51.660	0.055	0.055	0.000	0.000	0.000	0.000
119	A	187	LYS	1	0.898	0.960	52.063	0.055	0.055	0.000	0.000	0.000	0.000
120	A	188	ILE	0	0.064	0.027	46.025	-0.002	-0.002	0.000	0.000	0.000	0.000
121	A	189	VAL	0	0.022	0.020	46.653	0.001	0.001	0.000	0.000	0.000	0.000
122	A	190	PHE	0	-0.005	-0.001	37.665	-0.005	-0.005	0.000	0.000	0.000	0.000
123	A	191	LEU	0	0.013	0.011	41.045	0.003	0.003	0.000	0.000	0.000	0.000
124	A	192	GLY	0	-0.001	-0.034	38.605	-0.008	-0.008	0.000	0.000	0.000	0.000
125	A	193	GLU	-1	-0.811	-0.906	33.873	-0.140	-0.140	0.000	0.000	0.000	0.000
126	A	194	LYS	1	0.928	0.968	37.973	0.079	0.079	0.000	0.000	0.000	0.000
127	A	195	ASP	-1	-0.907	-0.960	36.005	-0.091	-0.091	0.000	0.000	0.000	0.000
128	A	196	ASP	-1	-0.789	-0.874	33.574	-0.114	-0.114	0.000	0.000	0.000	0.000
129	A	197	ASP	-1	-0.889	-0.922	33.548	-0.093	-0.093	0.000	0.000	0.000	0.000
130	A	198	TRP	0	-0.068	-0.045	29.975	-0.006	-0.006	0.000	0.000	0.000	0.000
131	A	199	THR	0	-0.039	-0.026	29.136	-0.014	-0.014	0.000	0.000	0.000	0.000
132	A	200	ARG	1	0.827	0.883	26.028	0.239	0.239	0.000	0.000	0.000	0.000
133	A	201	GLY	0	0.016	0.012	30.230	0.005	0.005	0.000	0.000	0.000	0.000
134	A	202	ALA	0	0.052	0.038	33.462	0.008	0.008	0.000	0.000	0.000	0.000
135	A	203	ALA	0	-0.013	-0.007	32.322	0.008	0.008	0.000	0.000	0.000	0.000
136	A	204	ARG	1	0.800	0.881	29.797	0.180	0.180	0.000	0.000	0.000	0.000
137	A	205	ARG	1	0.832	0.899	35.908	0.105	0.105	0.000	0.000	0.000	0.000
138	A	206	ALA	0	-0.035	-0.017	37.255	0.006	0.006	0.000	0.000	0.000	0.000
139	A	207	GLY	0	0.023	0.013	37.908	0.005	0.005	0.000	0.000	0.000	0.000
140	A	208	PHE	0	0.003	-0.002	39.173	0.004	0.004	0.000	0.000	0.000	0.000
141	A	209	LYS	1	0.919	0.951	41.924	0.079	0.079	0.000	0.000	0.000	0.000
142	A	210	ARG	1	0.740	0.866	38.637	0.096	0.096	0.000	0.000	0.000	0.000
143	A	211	ALA	0	0.049	0.025	43.270	0.004	0.004	0.000	0.000	0.000	0.000
144	A	212	MET	0	-0.028	-0.001	44.965	0.003	0.003	0.000	0.000	0.000	0.000
145	A	213	ARG	1	0.935	0.970	43.329	0.073	0.073	0.000	0.000	0.000	0.000
146	A	214	GLU	-1	-0.868	-0.921	44.709	-0.071	-0.071	0.000	0.000	0.000	0.000
147	A	215	ALA	0	-0.028	0.003	48.814	0.002	0.002	0.000	0.000	0.000	0.000
148	A	216	GLY	0	-0.027	-0.006	51.044	0.002	0.002	0.000	0.000	0.000	0.000
149	A	217	LEU	0	-0.074	-0.035	50.995	0.002	0.002	0.000	0.000	0.000	0.000
150	A	218	ASN	0	0.051	0.019	51.588	-0.001	-0.001	0.000	0.000	0.000	0.000
151	A	219	PRO	0	-0.005	-0.014	46.808	-0.002	-0.002	0.000	0.000	0.000	0.000
152	A	220	ASP	-1	-1.016	-1.005	46.880	-0.065	-0.065	0.000	0.000	0.000	0.000
153	A	221	GLN	0	-0.006	0.002	47.831	0.005	0.005	0.000	0.000	0.000	0.000
154	A	222	GLU	-1	-0.806	-0.898	43.157	-0.086	-0.086	0.000	0.000	0.000	0.000
155	A	223	ILE	0	0.045	0.037	44.773	0.003	0.003	0.000	0.000	0.000	0.000
156	A	224	ARG	1	0.796	0.884	40.885	0.076	0.076	0.000	0.000	0.000	0.000
157	A	225	LEU	0	-0.025	-0.026	41.085	0.006	0.006	0.000	0.000	0.000	0.000
158	A	226	GLY	0	0.051	0.025	38.698	-0.005	-0.005	0.000	0.000	0.000	0.000
159	A	227	ALA	0	0.029	0.012	34.459	0.005	0.005	0.000	0.000	0.000	0.000
160	A	228	PRO	0	-0.045	0.021	30.891	-0.006	-0.006	0.000	0.000	0.000	0.000
161	A	229	PRO	0	-0.110	-0.049	29.440	-0.004	-0.004	0.000	0.000	0.000	0.000
162	A	230	LEU	0	0.033	-0.014	32.012	0.004	0.004	0.000	0.000	0.000	0.000
163	A	231	SER	0	-0.022	-0.017	34.735	-0.008	-0.008	0.000	0.000	0.000	0.000
164	A	232	ILE	0	-0.027	-0.030	36.071	0.005	0.005	0.000	0.000	0.000	0.000
165	A	233	GLU	-1	-0.923	-0.964	38.490	-0.096	-0.096	0.000	0.000	0.000	0.000
166	A	234	ASP	-1	-0.786	-0.899	37.788	-0.108	-0.108	0.000	0.000	0.000	0.000
167	A	235	GLY	0	-0.012	-0.012	40.440	0.005	0.005	0.000	0.000	0.000	0.000
168	A	236	VAL	0	-0.056	-0.024	42.133	0.005	0.005	0.000	0.000	0.000	0.000
169	A	237	ALA	0	-0.002	0.001	44.150	0.005	0.005	0.000	0.000	0.000	0.000
170	A	238	ALA	0	-0.012	-0.008	43.895	0.004	0.004	0.000	0.000	0.000	0.000
171	A	239	ALA	0	0.001	0.010	45.933	0.003	0.003	0.000	0.000	0.000	0.000
172	A	240	GLU	-1	-0.775	-0.901	48.588	-0.066	-0.066	0.000	0.000	0.000	0.000
173	A	241	LEU	0	-0.028	-0.009	46.419	0.003	0.003	0.000	0.000	0.000	0.000
174	A	242	ILE	0	0.018	0.004	45.716	0.002	0.002	0.000	0.000	0.000	0.000
175	A	243	LEU	0	-0.030	-0.012	50.082	0.002	0.002	0.000	0.000	0.000	0.000
176	A	244	GLN	0	-0.052	-0.022	53.277	0.004	0.004	0.000	0.000	0.000	0.000
177	A	245	GLU	-1	-0.941	-0.962	50.869	-0.060	-0.060	0.000	0.000	0.000	0.000
178	A	246	TYR	0	-0.025	-0.019	49.444	0.002	0.002	0.000	0.000	0.000	0.000
179	A	247	PRO	0	0.022	0.026	54.035	-0.002	-0.002	0.000	0.000	0.000	0.000
180	A	248	ASP	-1	-0.958	-0.978	56.563	-0.052	-0.052	0.000	0.000	0.000	0.000
181	A	249	THR	0	-0.117	-0.079	49.964	-0.001	-0.001	0.000	0.000	0.000	0.000
182	A	250	ASP	-1	-0.799	-0.910	52.205	-0.068	-0.068	0.000	0.000	0.000	0.000
183	A	251	CYS	0	-0.077	-0.029	47.158	-0.004	-0.004	0.000	0.000	0.000	0.000
184	A	252	ILE	0	0.043	0.035	44.226	0.001	0.001	0.000	0.000	0.000	0.000
185	A	253	PHE	0	-0.062	-0.021	38.215	-0.005	-0.005	0.000	0.000	0.000	0.000
186	A	254	CYS	0	-0.030	-0.006	39.508	0.002	0.002	0.000	0.000	0.000	0.000
187	A	255	VAL	0	0.035	0.026	34.372	-0.007	-0.007	0.000	0.000	0.000	0.000
188	A	256	SER	0	-0.015	-0.023	33.166	-0.014	-0.014	0.000	0.000	0.000	0.000
189	A	257	ASP	-1	-0.725	-0.848	34.695	-0.152	-0.152	0.000	0.000	0.000	0.000
190	A	258	MET	0	-0.028	0.004	32.646	0.003	0.003	0.000	0.000	0.000	0.000
191	A	259	PRO	0	0.016	0.018	36.064	0.006	0.006	0.000	0.000	0.000	0.000
192	A	260	ALA	0	0.058	0.021	38.800	0.007	0.007	0.000	0.000	0.000	0.000
193	A	261	PHE	0	-0.022	-0.020	38.936	0.006	0.006	0.000	0.000	0.000	0.000
194	A	262	GLY	0	0.017	0.009	40.418	0.005	0.005	0.000	0.000	0.000	0.000
195	A	263	LEU	0	0.020	0.010	42.134	0.005	0.005	0.000	0.000	0.000	0.000
196	A	264	LEU	0	0.006	0.001	43.783	0.005	0.005	0.000	0.000	0.000	0.000
197	A	265	SER	0	-0.059	-0.028	44.346	0.006	0.006	0.000	0.000	0.000	0.000
198	A	266	ARG	1	0.864	0.928	46.149	0.075	0.075	0.000	0.000	0.000	0.000
199	A	267	LEU	0	0.021	0.002	48.235	0.004	0.004	0.000	0.000	0.000	0.000
200	A	268	LYS	1	0.875	0.938	46.513	0.096	0.096	0.000	0.000	0.000	0.000
201	A	269	SER	0	-0.103	-0.037	50.344	0.003	0.003	0.000	0.000	0.000	0.000
202	A	270	ILE	0	-0.040	-0.028	52.101	0.003	0.003	0.000	0.000	0.000	0.000
203	A	271	GLY	0	-0.006	0.014	54.176	0.003	0.003	0.000	0.000	0.000	0.000
204	A	272	VAL	0	-0.023	-0.003	52.858	0.002	0.002	0.000	0.000	0.000	0.000
205	A	273	ALA	0	-0.009	-0.002	52.927	-0.003	-0.003	0.000	0.000	0.000	0.000
206	A	274	VAL	0	-0.038	0.025	47.737	0.000	0.000	0.000	0.000	0.000	0.000
207	A	275	PRO	0	-0.022	-0.031	49.890	-0.001	-0.001	0.000	0.000	0.000	0.000
208	A	276	GLU	-1	-0.974	-1.009	51.492	-0.068	-0.068	0.000	0.000	0.000	0.000
209	A	277	GLN	0	-0.035	-0.010	54.677	0.003	0.003	0.000	0.000	0.000	0.000
210	A	278	VAL	0	0.022	0.008	49.354	0.000	0.000	0.000	0.000	0.000	0.000
211	A	279	SER	0	0.019	0.001	48.030	-0.002	-0.002	0.000	0.000	0.000	0.000
212	A	280	VAL	0	-0.001	0.001	43.059	0.000	0.000	0.000	0.000	0.000	0.000
213	A	281	VAL	0	-0.002	0.018	40.565	-0.003	-0.003	0.000	0.000	0.000	0.000
214	A	282	GLY	0	0.024	0.017	38.341	0.002	0.002	0.000	0.000	0.000	0.000
215	A	283	PHE	0	0.023	-0.022	31.113	-0.002	-0.002	0.000	0.000	0.000	0.000
216	A	284	GLY	0	-0.050	-0.028	31.509	-0.006	-0.006	0.000	0.000	0.000	0.000
217	A	285	ASN	0	0.056	0.035	31.206	-0.006	-0.006	0.000	0.000	0.000	0.000
218	A	286	PHE	0	-0.006	-0.018	28.341	-0.017	-0.017	0.000	0.000	0.000	0.000
219	A	287	GLU	-1	-0.921	-0.957	31.780	-0.192	-0.192	0.000	0.000	0.000	0.000
220	A	288	VAL	0	0.037	0.010	33.655	0.008	0.008	0.000	0.000	0.000	0.000
221	A	289	SER	0	-0.029	-0.024	35.669	0.010	0.010	0.000	0.000	0.000	0.000
222	A	290	ARG	1	0.888	0.933	31.188	0.199	0.199	0.000	0.000	0.000	0.000
223	A	291	PHE	0	0.018	0.020	35.252	0.003	0.003	0.000	0.000	0.000	0.000
224	A	292	ALA	0	-0.046	0.004	40.261	0.005	0.005	0.000	0.000	0.000	0.000
225	A	293	SER	0	-0.003	0.020	42.424	0.001	0.001	0.000	0.000	0.000	0.000
226	A	294	PRO	0	0.054	0.003	46.114	0.002	0.002	0.000	0.000	0.000	0.000
227	A	295	GLU	-1	-0.898	-0.951	41.590	-0.125	-0.125	0.000	0.000	0.000	0.000
228	A	296	ILE	0	-0.039	-0.030	39.917	0.003	0.003	0.000	0.000	0.000	0.000
229	A	297	SER	0	0.007	0.011	39.996	-0.007	-0.007	0.000	0.000	0.000	0.000
230	A	298	THR	0	-0.006	-0.029	36.167	-0.005	-0.005	0.000	0.000	0.000	0.000
231	A	299	VAL	0	0.003	0.021	33.364	0.003	0.003	0.000	0.000	0.000	0.000
232	A	300	ARG	1	0.914	0.957	32.252	0.156	0.156	0.000	0.000	0.000	0.000
233	A	301	VAL	0	-0.020	-0.008	27.951	0.001	0.001	0.000	0.000	0.000	0.000
234	A	302	ASP	-1	-0.846	-0.939	25.830	-0.285	-0.285	0.000	0.000	0.000	0.000
235	A	303	PRO	0	-0.011	-0.011	23.342	-0.017	-0.017	0.000	0.000	0.000	0.000
236	A	304	ILE	0	0.027	0.025	21.337	-0.041	-0.041	0.000	0.000	0.000	0.000
237	A	305	ALA	0	0.028	0.016	20.629	-0.047	-0.047	0.000	0.000	0.000	0.000
238	A	306	ILE	0	0.024	0.012	19.899	-0.019	-0.019	0.000	0.000	0.000	0.000
239	A	307	GLY	0	0.005	0.005	17.351	-0.030	-0.030	0.000	0.000	0.000	0.000
240	A	308	ARG	1	0.919	0.943	16.151	0.288	0.288	0.000	0.000	0.000	0.000
241	A	309	GLU	-1	-0.880	-0.942	16.606	-0.388	-0.388	0.000	0.000	0.000	0.000
242	A	310	THR	0	-0.026	-0.012	13.743	0.023	0.023	0.000	0.000	0.000	0.000
243	A	311	GLY	0	0.049	0.013	12.246	-0.045	-0.045	0.000	0.000	0.000	0.000
244	A	312	SER	0	-0.006	-0.014	12.300	-0.045	-0.045	0.000	0.000	0.000	0.000
245	A	313	LEU	0	-0.081	-0.038	14.445	0.047	0.047	0.000	0.000	0.000	0.000
246	A	314	ILE	0	0.000	-0.008	8.651	0.072	0.072	0.000	0.000	0.000	0.000
247	A	315	LEU	0	0.040	0.016	8.036	0.060	0.060	0.000	0.000	0.000	0.000
248	A	316	ARG	1	0.919	0.969	10.959	0.474	0.474	0.000	0.000	0.000	0.000
249	A	317	LEU	0	-0.091	-0.048	12.304	0.087	0.087	0.000	0.000	0.000	0.000
250	A	318	LEU	0	-0.050	-0.012	6.312	0.031	0.031	0.000	0.000	0.000	0.000
251	A	319	ASP	-1	-0.996	-0.970	10.364	0.026	0.026	0.000	0.000	0.000	0.000
252	A	328	ALA	0	-0.026	-0.018	20.320	0.001	0.001	0.000	0.000	0.000	0.000
253	A	329	GLN	0	-0.028	-0.017	19.544	0.008	0.008	0.000	0.000	0.000	0.000
254	A	330	HIS	0	0.055	0.044	21.032	-0.034	-0.034	0.000	0.000	0.000	0.000
255	A	331	ILE	0	0.000	0.012	19.330	0.020	0.020	0.000	0.000	0.000	0.000
256	A	332	THR	0	-0.005	-0.009	23.322	-0.003	-0.003	0.000	0.000	0.000	0.000
257	A	333	LEU	0	0.005	0.002	22.959	0.005	0.005	0.000	0.000	0.000	0.000
258	A	334	PRO	0	-0.045	-0.032	27.288	0.001	0.001	0.000	0.000	0.000	0.000
259	A	335	PRO	0	0.010	0.009	30.717	-0.003	-0.003	0.000	0.000	0.000	0.000
260	A	336	VAL	0	-0.014	0.007	32.255	0.010	0.010	0.000	0.000	0.000	0.000
261	A	337	LEU	0	-0.022	-0.007	35.419	-0.005	-0.005	0.000	0.000	0.000	0.000
262	A	338	GLU	-1	-0.912	-0.963	36.874	-0.142	-0.142	0.000	0.000	0.000	0.000
263	A	339	PHE	0	0.017	-0.001	39.610	0.000	0.000	0.000	0.000	0.000	0.000
264	A	340	ARG	1	0.877	0.918	36.459	0.142	0.142	0.000	0.000	0.000	0.000
265	A	341	PRO	0	0.074	0.020	44.396	0.002	0.002	0.000	0.000	0.000	0.000
266	A	342	SER	0	-0.021	0.002	44.441	0.002	0.002	0.000	0.000	0.000	0.000
267	A	343	LEU	0	-0.007	-0.005	45.476	0.002	0.002	0.000	0.000	0.000	0.000
268	A	344	LYS	1	1.014	0.994	47.901	0.066	0.066	0.000	0.000	0.000	0.000
269	A	345	ASN	0	-0.058	-0.039	51.180	0.001	0.001	0.000	0.000	0.000	0.000
270	A	346	GLU	-1	-0.903	-0.925	47.058	-0.088	-0.088	0.000	0.000	0.000	0.000

Top

Graph

Overview

Highlights

Manual

Support

Interactive mode: IFIE and PIEDA for fragment #1(A:69:GLY)