FMO DATABASE

FMODB ID: 66ZKZ

Calculation Name: 1CMX-A-Xray372

Preferred Name:

Target Type:

Ligand Name: amino-acetaldehyde

ligand 3-letter code: GLZ

PDB ID: 1CMX

Chain ID: A

ChEMBL ID:

UniProt ID: P0CG48

Base Structure: X-ray

Registration Date: 2023-03-13

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	OptAll
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	214
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2551874.058027
FMO2-HF: Nuclear repulsion	2468980.321941
FMO2-HF: Total energy	-82893.736086
FMO2-MP2: Total energy	-83139.12873

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:6:ARG)

Summations of interaction energy for fragment #1(A:6:ARG)

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.
-160.876	-158.288	0.663	-1.075	-2.175	-0.002

Interaction energy analysis for fragmet #1(A:6:ARG)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.949 / q_NPA : 0.953

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	8	VAL	0	0.011	0.015	3.863	1.474	3.161	-0.018	-0.820	-0.849	-0.001
4	A	9	VAL	0	0.040	0.026	7.007	-0.294	-0.294	0.000	0.000	0.000	0.000
5	A	10	PRO	0	-0.032	-0.011	10.711	-0.270	-0.270	0.000	0.000	0.000	0.000
6	A	11	ILE	0	0.021	0.017	12.476	0.647	0.647	0.000	0.000	0.000	0.000
7	A	12	GLU	-1	-0.668	-0.777	14.939	-11.480	-11.480	0.000	0.000	0.000	0.000
8	A	13	SER	0	0.003	0.008	18.710	-0.079	-0.079	0.000	0.000	0.000	0.000
9	A	14	ASN	0	-0.026	-0.031	20.885	0.730	0.730	0.000	0.000	0.000	0.000
10	A	15	PRO	0	0.066	0.028	22.271	-0.382	-0.382	0.000	0.000	0.000	0.000
11	A	16	GLU	-1	-0.877	-0.912	23.219	-11.510	-11.510	0.000	0.000	0.000	0.000
12	A	17	VAL	0	0.039	0.023	17.867	-0.206	-0.206	0.000	0.000	0.000	0.000
13	A	18	PHE	0	-0.020	-0.019	17.400	-0.582	-0.582	0.000	0.000	0.000	0.000
14	A	19	THR	0	0.018	-0.006	20.141	-0.161	-0.161	0.000	0.000	0.000	0.000
15	A	20	ASN	0	-0.109	-0.048	20.083	-0.343	-0.343	0.000	0.000	0.000	0.000
16	A	21	PHE	0	0.011	-0.015	13.311	-0.250	-0.250	0.000	0.000	0.000	0.000
17	A	22	ALA	0	-0.004	0.008	18.045	-0.212	-0.212	0.000	0.000	0.000	0.000
18	A	23	HIS	0	-0.029	-0.026	20.391	0.256	0.256	0.000	0.000	0.000	0.000
19	A	24	LYS	1	0.798	0.893	16.739	14.936	14.936	0.000	0.000	0.000	0.000
20	A	25	LEU	0	-0.021	-0.012	15.201	-0.309	-0.309	0.000	0.000	0.000	0.000
21	A	26	GLY	0	0.015	-0.016	19.012	-0.037	-0.037	0.000	0.000	0.000	0.000
22	A	27	LEU	0	-0.064	-0.010	22.748	0.405	0.405	0.000	0.000	0.000	0.000
23	A	28	LYS	1	0.894	0.926	24.732	9.316	9.316	0.000	0.000	0.000	0.000
24	A	29	ASN	0	-0.044	-0.034	27.649	0.032	0.032	0.000	0.000	0.000	0.000
25	A	30	GLU	-1	-0.950	-0.965	29.643	-8.165	-8.165	0.000	0.000	0.000	0.000
26	A	31	TRP	0	-0.037	-0.022	28.544	0.206	0.206	0.000	0.000	0.000	0.000
27	A	32	ALA	0	0.021	0.021	26.378	-0.269	-0.269	0.000	0.000	0.000	0.000
28	A	33	TYR	0	-0.003	-0.018	21.391	-0.090	-0.090	0.000	0.000	0.000	0.000
29	A	34	PHE	0	-0.002	-0.001	26.042	0.178	0.178	0.000	0.000	0.000	0.000
30	A	35	ASP	-1	-0.868	-0.941	27.885	-9.811	-9.811	0.000	0.000	0.000	0.000
31	A	36	ILE	0	-0.046	-0.025	28.192	0.328	0.328	0.000	0.000	0.000	0.000
32	A	37	TYR	0	0.012	-0.007	30.072	-0.049	-0.049	0.000	0.000	0.000	0.000
33	A	38	SER	0	-0.034	-0.042	32.065	0.087	0.087	0.000	0.000	0.000	0.000
34	A	39	LEU	0	0.006	0.003	30.835	-0.039	-0.039	0.000	0.000	0.000	0.000
35	A	40	THR	0	-0.041	-0.030	34.593	0.045	0.045	0.000	0.000	0.000	0.000
36	A	41	GLU	-1	-0.853	-0.901	38.173	-7.135	-7.135	0.000	0.000	0.000	0.000
37	A	42	PRO	0	-0.038	-0.015	39.893	-0.053	-0.053	0.000	0.000	0.000	0.000
38	A	43	GLU	-1	-0.901	-0.959	41.869	-6.500	-6.500	0.000	0.000	0.000	0.000
39	A	44	LEU	0	-0.006	-0.012	37.159	-0.042	-0.042	0.000	0.000	0.000	0.000
40	A	45	LEU	0	-0.012	0.000	34.900	-0.182	-0.182	0.000	0.000	0.000	0.000
41	A	46	ALA	0	-0.008	0.005	37.818	-0.017	-0.017	0.000	0.000	0.000	0.000
42	A	47	PHE	0	-0.116	-0.053	37.722	0.049	0.049	0.000	0.000	0.000	0.000
43	A	48	LEU	0	0.015	0.011	31.388	-0.208	-0.208	0.000	0.000	0.000	0.000
44	A	49	PRO	0	-0.024	-0.003	33.079	0.173	0.173	0.000	0.000	0.000	0.000
45	A	50	ARG	1	0.810	0.878	33.863	7.598	7.598	0.000	0.000	0.000	0.000
46	A	51	PRO	0	-0.040	-0.034	34.002	0.125	0.125	0.000	0.000	0.000	0.000
47	A	52	VAL	0	-0.008	-0.015	29.320	-0.177	-0.177	0.000	0.000	0.000	0.000
48	A	53	LYS	1	0.778	0.882	29.053	9.487	9.487	0.000	0.000	0.000	0.000
49	A	54	ALA	0	0.021	0.018	24.391	-0.233	-0.233	0.000	0.000	0.000	0.000
50	A	55	ILE	0	0.001	0.012	25.648	0.174	0.174	0.000	0.000	0.000	0.000
51	A	56	VAL	0	-0.023	-0.008	19.693	-0.353	-0.353	0.000	0.000	0.000	0.000
52	A	57	LEU	0	-0.010	-0.002	21.739	0.463	0.463	0.000	0.000	0.000	0.000
53	A	58	LEU	0	-0.025	-0.009	18.243	-0.667	-0.667	0.000	0.000	0.000	0.000
54	A	59	PHE	0	0.037	0.014	20.377	0.488	0.488	0.000	0.000	0.000	0.000
55	A	60	PRO	0	0.043	0.024	20.531	-0.769	-0.769	0.000	0.000	0.000	0.000
56	A	61	ILE	0	-0.077	-0.024	17.193	0.131	0.131	0.000	0.000	0.000	0.000
57	A	62	ASN	0	-0.108	-0.058	20.519	-0.436	-0.436	0.000	0.000	0.000	0.000
58	A	78	ASP	-1	-0.947	-0.988	27.824	-9.748	-9.748	0.000	0.000	0.000	0.000
59	A	79	VAL	0	0.050	0.030	24.203	0.189	0.189	0.000	0.000	0.000	0.000
60	A	80	ILE	0	-0.034	-0.001	19.967	-0.367	-0.367	0.000	0.000	0.000	0.000
61	A	81	TRP	0	-0.036	-0.032	16.431	-0.259	-0.259	0.000	0.000	0.000	0.000
62	A	82	PHE	0	-0.007	-0.011	13.831	-0.414	-0.414	0.000	0.000	0.000	0.000
63	A	83	LYS	1	0.843	0.916	11.697	19.742	19.742	0.000	0.000	0.000	0.000
64	A	84	GLN	0	-0.023	-0.020	8.515	0.597	0.597	0.000	0.000	0.000	0.000
65	A	85	SER	0	-0.048	-0.045	7.048	0.638	0.638	0.000	0.000	0.000	0.000
66	A	86	VAL	0	-0.052	-0.020	2.464	-7.246	-6.890	0.677	-0.130	-0.902	-0.001
67	A	87	LYS	1	0.822	0.893	4.302	29.661	29.910	-0.001	-0.071	-0.177	0.000
68	A	88	ASN	0	0.002	-0.021	6.340	0.265	0.265	0.000	0.000	0.000	0.000
69	A	89	ALA	0	0.007	0.008	6.853	1.638	1.638	0.000	0.000	0.000	0.000
70	A	90	CYS	0	-0.055	-0.010	8.845	0.618	0.618	0.000	0.000	0.000	0.000
71	A	91	GLY	0	0.098	0.050	12.039	0.765	0.765	0.000	0.000	0.000	0.000
72	A	92	LEU	0	0.030	0.016	10.245	0.577	0.577	0.000	0.000	0.000	0.000
73	A	93	TYR	0	0.025	0.001	8.077	-0.464	-0.464	0.000	0.000	0.000	0.000
74	A	94	ALA	0	0.026	0.034	13.468	0.653	0.653	0.000	0.000	0.000	0.000
75	A	95	ILE	0	0.039	0.043	16.239	0.706	0.706	0.000	0.000	0.000	0.000
76	A	96	LEU	0	-0.005	-0.005	12.934	0.513	0.513	0.000	0.000	0.000	0.000
77	A	97	HIS	0	-0.007	0.010	15.868	0.644	0.644	0.000	0.000	0.000	0.000
78	A	98	SER	0	0.000	-0.001	19.181	0.708	0.708	0.000	0.000	0.000	0.000
79	A	99	LEU	0	0.014	0.014	19.483	0.509	0.509	0.000	0.000	0.000	0.000
80	A	100	SER	0	-0.006	-0.026	19.355	0.277	0.277	0.000	0.000	0.000	0.000
81	A	101	ASN	0	-0.073	-0.041	22.073	0.468	0.468	0.000	0.000	0.000	0.000
82	A	102	ASN	0	0.017	-0.005	24.849	0.765	0.765	0.000	0.000	0.000	0.000
83	A	103	GLN	0	0.054	0.019	24.478	0.103	0.103	0.000	0.000	0.000	0.000
84	A	104	SER	0	-0.044	-0.015	26.627	0.147	0.147	0.000	0.000	0.000	0.000
85	A	105	LEU	0	-0.010	0.002	26.923	0.246	0.246	0.000	0.000	0.000	0.000
86	A	106	LEU	0	-0.007	0.004	22.670	-0.141	-0.141	0.000	0.000	0.000	0.000
87	A	107	GLU	-1	-0.843	-0.901	26.229	-8.882	-8.882	0.000	0.000	0.000	0.000
88	A	108	PRO	0	-0.048	-0.028	26.603	-0.388	-0.388	0.000	0.000	0.000	0.000
89	A	109	GLY	0	-0.012	0.003	26.302	0.159	0.159	0.000	0.000	0.000	0.000
90	A	110	SER	0	-0.017	0.002	22.949	-0.348	-0.348	0.000	0.000	0.000	0.000
91	A	111	ASP	-1	-0.865	-0.947	18.294	-13.799	-13.799	0.000	0.000	0.000	0.000
92	A	112	LEU	0	-0.018	-0.007	17.544	-0.559	-0.559	0.000	0.000	0.000	0.000
93	A	113	ASP	-1	-0.773	-0.862	19.801	-10.819	-10.819	0.000	0.000	0.000	0.000
94	A	114	ASN	0	-0.051	-0.033	21.382	0.472	0.472	0.000	0.000	0.000	0.000
95	A	115	PHE	0	-0.043	-0.016	15.731	-0.138	-0.138	0.000	0.000	0.000	0.000
96	A	116	LEU	0	-0.003	-0.011	19.716	-0.064	-0.064	0.000	0.000	0.000	0.000
97	A	117	LYS	1	0.879	0.919	21.766	10.669	10.669	0.000	0.000	0.000	0.000
98	A	118	SER	0	-0.004	0.012	21.186	0.136	0.136	0.000	0.000	0.000	0.000
99	A	119	GLN	0	-0.032	0.018	17.387	0.220	0.220	0.000	0.000	0.000	0.000
100	A	120	SER	0	-0.044	-0.036	22.266	0.149	0.149	0.000	0.000	0.000	0.000
101	A	121	ASP	-1	-0.935	-0.951	25.830	-10.462	-10.462	0.000	0.000	0.000	0.000
102	A	122	THR	0	-0.075	-0.056	23.401	0.124	0.124	0.000	0.000	0.000	0.000
103	A	123	SER	0	-0.102	-0.049	25.843	0.116	0.116	0.000	0.000	0.000	0.000
104	A	124	SER	0	-0.038	-0.020	20.496	0.182	0.182	0.000	0.000	0.000	0.000
105	A	125	SER	0	0.002	-0.029	18.517	0.141	0.141	0.000	0.000	0.000	0.000
106	A	126	LYS	1	0.957	0.966	21.652	10.318	10.318	0.000	0.000	0.000	0.000
107	A	127	ASN	0	-0.040	-0.016	22.757	0.255	0.255	0.000	0.000	0.000	0.000
108	A	128	ARG	1	0.872	0.942	19.094	14.968	14.968	0.000	0.000	0.000	0.000
109	A	129	PHE	0	0.075	0.034	15.701	-0.355	-0.355	0.000	0.000	0.000	0.000
110	A	130	ASP	-1	-0.802	-0.894	13.991	-18.531	-18.531	0.000	0.000	0.000	0.000
111	A	131	ASP	-1	-0.778	-0.846	13.872	-19.399	-19.399	0.000	0.000	0.000	0.000
112	A	132	VAL	0	0.039	-0.009	9.705	-0.746	-0.746	0.000	0.000	0.000	0.000
113	A	133	THR	0	-0.014	-0.007	11.278	-1.608	-1.608	0.000	0.000	0.000	0.000
114	A	134	THR	0	0.023	0.000	12.172	0.392	0.392	0.000	0.000	0.000	0.000
115	A	135	ASP	-1	-0.859	-0.897	7.554	-30.783	-30.783	0.000	0.000	0.000	0.000
116	A	136	GLN	0	-0.027	-0.020	8.547	-2.528	-2.528	0.000	0.000	0.000	0.000
117	A	137	PHE	0	0.018	0.022	10.172	0.183	0.183	0.000	0.000	0.000	0.000
118	A	138	VAL	0	0.052	0.021	7.822	0.263	0.263	0.000	0.000	0.000	0.000
119	A	139	LEU	0	-0.005	-0.015	3.586	-1.097	-0.801	0.005	-0.054	-0.247	0.000
120	A	140	ASN	0	-0.083	-0.052	7.419	0.162	0.162	0.000	0.000	0.000	0.000
121	A	141	VAL	0	0.082	0.056	10.821	0.736	0.736	0.000	0.000	0.000	0.000
122	A	142	ILE	0	-0.007	0.002	5.694	0.602	0.602	0.000	0.000	0.000	0.000
123	A	143	LYS	1	0.822	0.900	7.283	27.334	27.334	0.000	0.000	0.000	0.000
124	A	144	GLU	-1	-0.890	-0.933	9.468	-15.434	-15.434	0.000	0.000	0.000	0.000
125	A	145	ASN	0	-0.019	-0.007	12.126	1.777	1.777	0.000	0.000	0.000	0.000
126	A	146	VAL	0	0.000	-0.003	9.036	0.283	0.283	0.000	0.000	0.000	0.000
127	A	147	GLN	0	-0.004	-0.012	11.489	0.129	0.129	0.000	0.000	0.000	0.000
128	A	148	THR	0	0.059	0.038	14.948	0.195	0.195	0.000	0.000	0.000	0.000
129	A	149	PHE	0	-0.047	-0.019	10.373	-0.110	-0.110	0.000	0.000	0.000	0.000
130	A	150	SER	0	-0.041	-0.020	13.297	-0.295	-0.295	0.000	0.000	0.000	0.000
131	A	151	THR	0	-0.019	0.004	15.376	0.509	0.509	0.000	0.000	0.000	0.000
132	A	152	GLY	0	0.017	-0.002	18.775	-0.332	-0.332	0.000	0.000	0.000	0.000
133	A	153	GLN	0	-0.083	-0.045	21.335	0.462	0.462	0.000	0.000	0.000	0.000
134	A	154	SER	0	-0.092	-0.062	21.534	0.195	0.195	0.000	0.000	0.000	0.000
135	A	155	GLU	-1	-0.954	-0.981	19.658	-12.089	-12.089	0.000	0.000	0.000	0.000
136	A	156	ALA	0	0.000	0.003	14.987	-0.281	-0.281	0.000	0.000	0.000	0.000
137	A	157	PRO	0	0.008	0.003	14.032	-0.167	-0.167	0.000	0.000	0.000	0.000
138	A	158	GLU	-1	-0.864	-0.914	11.002	-19.938	-19.938	0.000	0.000	0.000	0.000
139	A	159	ALA	0	-0.015	-0.013	6.918	-0.358	-0.358	0.000	0.000	0.000	0.000
140	A	160	THR	0	-0.087	-0.064	7.797	-1.996	-1.996	0.000	0.000	0.000	0.000
141	A	161	ALA	0	0.026	0.030	8.768	-0.743	-0.743	0.000	0.000	0.000	0.000
142	A	162	ASP	-1	-0.858	-0.925	11.206	-23.358	-23.358	0.000	0.000	0.000	0.000
143	A	163	THR	0	-0.001	-0.007	12.923	1.204	1.204	0.000	0.000	0.000	0.000
144	A	164	ASN	0	-0.045	-0.023	15.372	0.780	0.780	0.000	0.000	0.000	0.000
145	A	165	LEU	0	0.013	0.023	17.692	0.486	0.486	0.000	0.000	0.000	0.000
146	A	166	HIS	0	-0.027	-0.034	13.841	-1.516	-1.516	0.000	0.000	0.000	0.000
147	A	167	TYR	0	0.011	-0.033	14.973	0.923	0.923	0.000	0.000	0.000	0.000
148	A	168	ILE	0	-0.050	-0.011	16.702	-0.698	-0.698	0.000	0.000	0.000	0.000
149	A	169	THR	0	-0.013	-0.020	19.324	0.241	0.241	0.000	0.000	0.000	0.000
150	A	170	TYR	0	-0.041	-0.037	21.588	0.053	0.053	0.000	0.000	0.000	0.000
151	A	171	VAL	0	0.003	-0.015	24.320	-0.014	-0.014	0.000	0.000	0.000	0.000
152	A	172	GLU	-1	-0.818	-0.903	27.060	-9.225	-9.225	0.000	0.000	0.000	0.000
153	A	173	GLU	-1	-0.886	-0.942	27.257	-10.102	-10.102	0.000	0.000	0.000	0.000
154	A	174	ASN	0	-0.078	-0.025	30.126	0.553	0.553	0.000	0.000	0.000	0.000
155	A	175	GLY	0	-0.027	-0.020	33.023	0.195	0.195	0.000	0.000	0.000	0.000
156	A	176	GLY	0	-0.061	-0.020	32.060	0.168	0.168	0.000	0.000	0.000	0.000
157	A	177	ILE	0	0.033	0.021	29.670	-0.100	-0.100	0.000	0.000	0.000	0.000
158	A	178	PHE	0	0.002	-0.013	25.376	-0.001	-0.001	0.000	0.000	0.000	0.000
159	A	179	GLU	-1	-0.699	-0.792	22.973	-11.336	-11.336	0.000	0.000	0.000	0.000
160	A	180	LEU	0	-0.055	-0.033	20.029	-0.305	-0.305	0.000	0.000	0.000	0.000
161	A	181	ASP	-1	-0.691	-0.844	16.217	-16.563	-16.563	0.000	0.000	0.000	0.000
162	A	182	GLY	0	0.033	0.037	13.761	0.024	0.024	0.000	0.000	0.000	0.000
163	A	183	ARG	1	0.820	0.899	10.188	21.256	21.256	0.000	0.000	0.000	0.000
164	A	184	ASN	0	0.018	0.003	14.233	-0.034	-0.034	0.000	0.000	0.000	0.000
165	A	185	LEU	0	-0.049	-0.032	13.521	-0.066	-0.066	0.000	0.000	0.000	0.000
166	A	186	SER	0	-0.043	-0.024	17.038	-0.259	-0.259	0.000	0.000	0.000	0.000
167	A	187	GLY	0	0.008	0.019	19.399	0.483	0.483	0.000	0.000	0.000	0.000
168	A	188	PRO	0	-0.025	0.007	20.458	-0.067	-0.067	0.000	0.000	0.000	0.000
169	A	189	LEU	0	-0.008	0.001	22.467	0.308	0.308	0.000	0.000	0.000	0.000
170	A	190	TYR	0	-0.033	-0.018	25.201	0.318	0.318	0.000	0.000	0.000	0.000
171	A	191	LEU	0	0.004	-0.005	27.903	0.038	0.038	0.000	0.000	0.000	0.000
172	A	192	GLY	0	0.001	0.003	30.910	0.299	0.299	0.000	0.000	0.000	0.000
173	A	193	LYS	1	0.890	0.935	33.440	7.565	7.565	0.000	0.000	0.000	0.000
174	A	194	SER	0	0.027	-0.006	34.490	-0.027	-0.027	0.000	0.000	0.000	0.000
175	A	195	ASP	-1	-0.849	-0.905	36.245	-6.938	-6.938	0.000	0.000	0.000	0.000
176	A	196	PRO	0	-0.052	-0.034	39.024	-0.099	-0.099	0.000	0.000	0.000	0.000
177	A	197	THR	0	-0.084	-0.061	41.121	0.153	0.153	0.000	0.000	0.000	0.000
178	A	198	ALA	0	-0.037	0.003	37.709	0.078	0.078	0.000	0.000	0.000	0.000
179	A	199	THR	0	-0.065	-0.068	39.103	-0.064	-0.064	0.000	0.000	0.000	0.000
180	A	200	ASP	-1	-0.744	-0.840	33.697	-8.328	-8.328	0.000	0.000	0.000	0.000
181	A	201	LEU	0	0.035	0.018	28.057	0.124	0.124	0.000	0.000	0.000	0.000
182	A	202	ILE	0	0.023	0.013	31.540	-0.071	-0.071	0.000	0.000	0.000	0.000
183	A	203	GLU	-1	-0.845	-0.887	33.835	-7.221	-7.221	0.000	0.000	0.000	0.000
184	A	204	GLN	0	0.007	0.019	33.442	0.187	0.187	0.000	0.000	0.000	0.000
185	A	205	GLU	-1	-0.847	-0.924	34.386	-7.771	-7.771	0.000	0.000	0.000	0.000
186	A	206	LEU	0	-0.037	-0.009	33.123	-0.088	-0.088	0.000	0.000	0.000	0.000
187	A	207	VAL	0	0.023	0.010	28.824	-0.224	-0.224	0.000	0.000	0.000	0.000
188	A	208	ARG	1	0.835	0.915	31.018	7.579	7.579	0.000	0.000	0.000	0.000
189	A	209	VAL	0	0.016	0.004	33.159	-0.072	-0.072	0.000	0.000	0.000	0.000
190	A	210	ARG	1	0.816	0.897	25.377	10.692	10.692	0.000	0.000	0.000	0.000
191	A	211	VAL	0	0.050	0.010	27.500	-0.202	-0.202	0.000	0.000	0.000	0.000
192	A	212	ALA	0	0.014	-0.002	29.400	-0.102	-0.102	0.000	0.000	0.000	0.000
193	A	213	SER	0	-0.062	-0.030	30.493	0.084	0.084	0.000	0.000	0.000	0.000
194	A	214	TYR	0	-0.064	-0.040	24.473	-0.157	-0.157	0.000	0.000	0.000	0.000
195	A	215	MET	0	-0.027	-0.014	28.595	-0.023	-0.023	0.000	0.000	0.000	0.000
196	A	216	GLU	-1	-0.871	-0.916	30.693	-7.966	-7.966	0.000	0.000	0.000	0.000
197	A	217	ASN	0	-0.065	-0.045	28.884	-0.215	-0.215	0.000	0.000	0.000	0.000
198	A	218	ALA	0	0.014	-0.002	28.555	-0.065	-0.065	0.000	0.000	0.000	0.000
199	A	219	ASN	0	-0.074	-0.051	29.946	-0.013	-0.013	0.000	0.000	0.000	0.000
200	A	220	GLU	-1	-0.947	-0.955	32.831	-8.510	-8.510	0.000	0.000	0.000	0.000
201	A	221	GLU	-1	-0.914	-0.954	26.815	-10.794	-10.794	0.000	0.000	0.000	0.000
202	A	222	ASP	-1	-0.947	-0.957	30.808	-8.484	-8.484	0.000	0.000	0.000	0.000
203	A	223	VAL	0	-0.069	-0.025	26.732	-0.103	-0.103	0.000	0.000	0.000	0.000
204	A	224	LEU	0	0.012	-0.008	28.714	-0.080	-0.080	0.000	0.000	0.000	0.000
205	A	225	ASN	0	-0.060	-0.020	23.595	0.240	0.240	0.000	0.000	0.000	0.000
206	A	226	PHE	0	0.048	-0.004	24.375	-0.461	-0.461	0.000	0.000	0.000	0.000
207	A	227	ALA	0	-0.008	0.006	23.428	0.258	0.258	0.000	0.000	0.000	0.000
208	A	228	MET	0	-0.014	-0.005	24.247	-0.244	-0.244	0.000	0.000	0.000	0.000
209	A	229	LEU	0	-0.005	0.014	21.636	0.230	0.230	0.000	0.000	0.000	0.000
210	A	230	GLY	0	0.026	0.001	25.403	-0.163	-0.163	0.000	0.000	0.000	0.000
211	A	231	LEU	0	-0.052	-0.013	24.084	0.055	0.055	0.000	0.000	0.000	0.000
212	A	232	GLY	0	0.052	0.011	26.919	0.179	0.179	0.000	0.000	0.000	0.000
213	A	233	PRO	0	0.019	0.024	30.157	-0.168	-0.168	0.000	0.000	0.000	0.000
214	A	234	ASN	0	-0.069	-0.044	31.022	-0.022	-0.022	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

Interactive mode: IFIE and PIEDA for fragment #1(A:6:ARG)