FMO DATABASE

FMODB ID: 7GYQK

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

Total energy (hartree)

FMO2-HF: Electronic energy	-2548017.255146
FMO2-HF: Nuclear repulsion	2465126.050035
FMO2-HF: Total energy	-82891.205112
FMO2-MP2: Total energy	-83136.826768

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.
-157.098	-154.487	0.058	-0.869	-1.8	-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 : 0.946 / q_NPA : 0.955

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	0.026	0.025	3.822	1.413	3.051	-0.023	-0.711	-0.905	-0.001
4	A	9	VAL	0	0.001	0.000	6.765	-0.431	-0.431	0.000	0.000	0.000	0.000
5	A	10	PRO	0	-0.027	-0.015	10.343	-0.008	-0.008	0.000	0.000	0.000	0.000
6	A	11	ILE	0	0.069	0.035	12.436	0.560	0.560	0.000	0.000	0.000	0.000
7	A	12	GLU	-1	-0.650	-0.716	14.826	-11.689	-11.689	0.000	0.000	0.000	0.000
8	A	13	SER	0	-0.020	-0.008	18.618	0.041	0.041	0.000	0.000	0.000	0.000
9	A	14	ASN	0	-0.041	-0.043	20.965	0.739	0.739	0.000	0.000	0.000	0.000
10	A	15	PRO	0	0.057	0.019	22.197	-0.360	-0.360	0.000	0.000	0.000	0.000
11	A	16	GLU	-1	-0.927	-0.964	23.600	-11.208	-11.208	0.000	0.000	0.000	0.000
12	A	17	VAL	0	0.072	0.040	17.865	-0.181	-0.181	0.000	0.000	0.000	0.000
13	A	18	PHE	0	-0.028	-0.018	17.715	-0.459	-0.459	0.000	0.000	0.000	0.000
14	A	19	THR	0	0.022	0.006	20.134	-0.146	-0.146	0.000	0.000	0.000	0.000
15	A	20	ASN	0	-0.053	-0.007	19.655	-0.347	-0.347	0.000	0.000	0.000	0.000
16	A	21	PHE	0	0.014	-0.011	13.286	-0.207	-0.207	0.000	0.000	0.000	0.000
17	A	22	ALA	0	-0.019	-0.001	18.082	-0.201	-0.201	0.000	0.000	0.000	0.000
18	A	23	HIS	0	-0.052	-0.038	20.330	0.172	0.172	0.000	0.000	0.000	0.000
19	A	24	LYS	1	0.870	0.955	16.844	14.709	14.709	0.000	0.000	0.000	0.000
20	A	25	LEU	0	-0.028	-0.014	15.185	-0.280	-0.280	0.000	0.000	0.000	0.000
21	A	26	GLY	0	0.044	0.000	19.130	-0.012	-0.012	0.000	0.000	0.000	0.000
22	A	27	LEU	0	-0.070	-0.006	22.539	0.416	0.416	0.000	0.000	0.000	0.000
23	A	28	LYS	1	0.892	0.956	24.472	9.349	9.349	0.000	0.000	0.000	0.000
24	A	29	ASN	0	0.014	-0.018	27.880	-0.204	-0.204	0.000	0.000	0.000	0.000
25	A	30	GLU	-1	-0.979	-0.974	29.440	-8.024	-8.024	0.000	0.000	0.000	0.000
26	A	31	TRP	0	-0.030	-0.005	28.204	0.192	0.192	0.000	0.000	0.000	0.000
27	A	32	ALA	0	0.028	0.013	26.414	-0.204	-0.204	0.000	0.000	0.000	0.000
28	A	33	TYR	0	0.010	-0.010	21.409	-0.039	-0.039	0.000	0.000	0.000	0.000
29	A	34	PHE	0	-0.026	-0.021	25.887	0.158	0.158	0.000	0.000	0.000	0.000
30	A	35	ASP	-1	-0.852	-0.932	27.512	-9.962	-9.962	0.000	0.000	0.000	0.000
31	A	36	ILE	0	-0.060	-0.022	28.539	0.314	0.314	0.000	0.000	0.000	0.000
32	A	37	TYR	0	0.026	0.000	29.919	-0.059	-0.059	0.000	0.000	0.000	0.000
33	A	38	SER	0	0.002	-0.007	32.280	0.162	0.162	0.000	0.000	0.000	0.000
34	A	39	LEU	0	-0.021	0.000	31.068	0.048	0.048	0.000	0.000	0.000	0.000
35	A	40	THR	0	-0.053	-0.044	34.567	0.042	0.042	0.000	0.000	0.000	0.000
36	A	41	GLU	-1	-0.877	-0.945	38.231	-6.973	-6.973	0.000	0.000	0.000	0.000
37	A	42	PRO	0	-0.019	0.002	39.779	-0.064	-0.064	0.000	0.000	0.000	0.000
38	A	43	GLU	-1	-0.905	-0.980	41.665	-6.548	-6.548	0.000	0.000	0.000	0.000
39	A	44	LEU	0	0.029	0.024	37.325	-0.066	-0.066	0.000	0.000	0.000	0.000
40	A	45	LEU	0	-0.063	-0.019	35.416	-0.155	-0.155	0.000	0.000	0.000	0.000
41	A	46	ALA	0	0.010	0.006	38.099	-0.022	-0.022	0.000	0.000	0.000	0.000
42	A	47	PHE	0	-0.093	-0.038	37.401	0.081	0.081	0.000	0.000	0.000	0.000
43	A	48	LEU	0	-0.013	-0.004	31.873	-0.218	-0.218	0.000	0.000	0.000	0.000
44	A	49	PRO	0	-0.006	0.003	32.905	0.202	0.202	0.000	0.000	0.000	0.000
45	A	50	ARG	1	0.854	0.947	34.147	7.585	7.585	0.000	0.000	0.000	0.000
46	A	51	PRO	0	-0.036	-0.036	34.102	0.113	0.113	0.000	0.000	0.000	0.000
47	A	52	VAL	0	0.004	-0.004	29.630	-0.179	-0.179	0.000	0.000	0.000	0.000
48	A	53	LYS	1	0.953	0.952	28.878	8.773	8.773	0.000	0.000	0.000	0.000
49	A	54	ALA	0	0.028	0.022	24.431	-0.193	-0.193	0.000	0.000	0.000	0.000
50	A	55	ILE	0	-0.011	0.004	25.716	0.169	0.169	0.000	0.000	0.000	0.000
51	A	56	VAL	0	-0.021	-0.007	19.863	-0.315	-0.315	0.000	0.000	0.000	0.000
52	A	57	LEU	0	-0.002	-0.006	22.081	0.412	0.412	0.000	0.000	0.000	0.000
53	A	58	LEU	0	-0.031	-0.018	18.399	-0.605	-0.605	0.000	0.000	0.000	0.000
54	A	59	PHE	0	0.016	0.004	20.755	0.498	0.498	0.000	0.000	0.000	0.000
55	A	60	PRO	0	0.048	0.021	20.654	-0.696	-0.696	0.000	0.000	0.000	0.000
56	A	61	ILE	0	-0.075	-0.021	17.105	0.098	0.098	0.000	0.000	0.000	0.000
57	A	62	ASN	0	0.004	0.002	20.315	-0.399	-0.399	0.000	0.000	0.000	0.000
58	A	78	ASP	-1	-0.959	-0.991	28.309	-9.620	-9.620	0.000	0.000	0.000	0.000
59	A	79	VAL	0	0.045	0.036	24.501	0.148	0.148	0.000	0.000	0.000	0.000
60	A	80	ILE	0	-0.027	-0.011	20.080	-0.358	-0.358	0.000	0.000	0.000	0.000
61	A	81	TRP	0	-0.045	-0.017	16.728	-0.288	-0.288	0.000	0.000	0.000	0.000
62	A	82	PHE	0	0.019	-0.002	13.886	-0.290	-0.290	0.000	0.000	0.000	0.000
63	A	83	LYS	1	0.863	0.953	11.962	20.128	20.128	0.000	0.000	0.000	0.000
64	A	84	GLN	0	-0.048	-0.032	9.035	0.478	0.478	0.000	0.000	0.000	0.000
65	A	85	SER	0	-0.052	-0.045	6.789	0.478	0.478	0.000	0.000	0.000	0.000
66	A	86	VAL	0	-0.035	-0.007	3.097	-6.029	-5.443	0.082	-0.105	-0.563	-0.001
67	A	87	LYS	1	0.844	0.907	4.377	30.474	30.644	-0.001	-0.023	-0.145	0.000
68	A	88	ASN	0	0.019	-0.004	6.237	-0.189	-0.189	0.000	0.000	0.000	0.000
69	A	89	ALA	0	0.014	0.017	7.018	1.488	1.488	0.000	0.000	0.000	0.000
70	A	90	CYS	0	-0.046	0.013	9.033	0.840	0.840	0.000	0.000	0.000	0.000
71	A	91	GLY	0	0.103	0.038	12.388	0.695	0.695	0.000	0.000	0.000	0.000
72	A	92	LEU	0	0.018	0.012	9.730	0.596	0.596	0.000	0.000	0.000	0.000
73	A	93	TYR	0	0.042	0.004	8.526	-0.643	-0.643	0.000	0.000	0.000	0.000
74	A	94	ALA	0	0.009	0.039	13.725	0.690	0.690	0.000	0.000	0.000	0.000
75	A	95	ILE	0	0.028	0.024	15.928	0.721	0.721	0.000	0.000	0.000	0.000
76	A	96	LEU	0	-0.004	-0.003	13.053	0.512	0.512	0.000	0.000	0.000	0.000
77	A	97	HIS	0	-0.021	-0.008	16.283	0.334	0.334	0.000	0.000	0.000	0.000
78	A	98	SER	0	0.033	-0.001	19.422	0.672	0.672	0.000	0.000	0.000	0.000
79	A	99	LEU	0	0.003	0.003	19.858	0.554	0.554	0.000	0.000	0.000	0.000
80	A	100	SER	0	0.007	-0.014	19.403	0.301	0.301	0.000	0.000	0.000	0.000
81	A	101	ASN	0	-0.064	-0.019	22.009	0.410	0.410	0.000	0.000	0.000	0.000
82	A	102	ASN	0	0.032	0.014	24.863	0.718	0.718	0.000	0.000	0.000	0.000
83	A	103	GLN	0	0.061	0.024	24.877	-0.067	-0.067	0.000	0.000	0.000	0.000
84	A	104	SER	0	-0.021	-0.007	26.721	0.145	0.145	0.000	0.000	0.000	0.000
85	A	105	LEU	0	-0.042	-0.025	27.086	0.285	0.285	0.000	0.000	0.000	0.000
86	A	106	LEU	0	0.005	0.013	22.597	-0.111	-0.111	0.000	0.000	0.000	0.000
87	A	107	GLU	-1	-0.893	-0.958	25.933	-9.012	-9.012	0.000	0.000	0.000	0.000
88	A	108	PRO	0	-0.058	-0.031	26.431	-0.360	-0.360	0.000	0.000	0.000	0.000
89	A	109	GLY	0	-0.014	0.007	26.442	0.141	0.141	0.000	0.000	0.000	0.000
90	A	110	SER	0	-0.030	0.006	22.867	-0.319	-0.319	0.000	0.000	0.000	0.000
91	A	111	ASP	-1	-0.861	-0.944	18.052	-14.338	-14.338	0.000	0.000	0.000	0.000
92	A	112	LEU	0	-0.038	-0.026	17.647	-0.480	-0.480	0.000	0.000	0.000	0.000
93	A	113	ASP	-1	-0.835	-0.922	19.837	-10.830	-10.830	0.000	0.000	0.000	0.000
94	A	114	ASN	0	-0.029	-0.025	21.700	0.474	0.474	0.000	0.000	0.000	0.000
95	A	115	PHE	0	-0.060	-0.020	15.928	-0.107	-0.107	0.000	0.000	0.000	0.000
96	A	116	LEU	0	-0.012	-0.010	19.878	-0.098	-0.098	0.000	0.000	0.000	0.000
97	A	117	LYS	1	0.917	0.960	22.053	10.433	10.433	0.000	0.000	0.000	0.000
98	A	118	SER	0	-0.005	0.012	21.524	0.260	0.260	0.000	0.000	0.000	0.000
99	A	119	GLN	0	0.020	0.025	18.347	-0.106	-0.106	0.000	0.000	0.000	0.000
100	A	120	SER	0	-0.040	-0.013	22.652	0.192	0.192	0.000	0.000	0.000	0.000
101	A	121	ASP	-1	-0.987	-0.975	26.164	-10.242	-10.242	0.000	0.000	0.000	0.000
102	A	122	THR	0	-0.078	-0.053	23.655	0.128	0.128	0.000	0.000	0.000	0.000
103	A	123	SER	0	-0.093	-0.041	25.983	0.146	0.146	0.000	0.000	0.000	0.000
104	A	124	SER	0	0.018	-0.008	20.458	0.257	0.257	0.000	0.000	0.000	0.000
105	A	125	SER	0	0.001	-0.005	18.582	0.269	0.269	0.000	0.000	0.000	0.000
106	A	126	LYS	1	0.928	0.940	21.732	10.242	10.242	0.000	0.000	0.000	0.000
107	A	127	ASN	0	-0.043	-0.018	22.603	0.062	0.062	0.000	0.000	0.000	0.000
108	A	128	ARG	1	0.966	1.002	19.587	13.518	13.518	0.000	0.000	0.000	0.000
109	A	129	PHE	0	0.055	0.025	15.884	-0.184	-0.184	0.000	0.000	0.000	0.000
110	A	130	ASP	-1	-0.884	-0.967	13.749	-17.819	-17.819	0.000	0.000	0.000	0.000
111	A	131	ASP	-1	-0.885	-0.928	13.058	-18.702	-18.702	0.000	0.000	0.000	0.000
112	A	132	VAL	0	0.019	0.004	9.878	-1.015	-1.015	0.000	0.000	0.000	0.000
113	A	133	THR	0	-0.011	-0.018	11.443	-1.408	-1.408	0.000	0.000	0.000	0.000
114	A	134	THR	0	0.029	0.018	12.392	0.498	0.498	0.000	0.000	0.000	0.000
115	A	135	ASP	-1	-0.843	-0.919	7.557	-29.221	-29.221	0.000	0.000	0.000	0.000
116	A	136	GLN	0	-0.045	-0.027	8.561	-3.432	-3.432	0.000	0.000	0.000	0.000
117	A	137	PHE	0	0.037	0.025	10.454	0.128	0.128	0.000	0.000	0.000	0.000
118	A	138	VAL	0	0.018	0.013	7.825	0.357	0.357	0.000	0.000	0.000	0.000
119	A	139	LEU	0	-0.032	-0.034	3.927	-1.338	-1.121	0.000	-0.030	-0.187	0.000
120	A	140	ASN	0	-0.048	-0.023	7.440	-1.226	-1.226	0.000	0.000	0.000	0.000
121	A	141	VAL	0	0.113	0.080	10.771	0.862	0.862	0.000	0.000	0.000	0.000
122	A	142	ILE	0	-0.042	-0.008	5.822	0.554	0.554	0.000	0.000	0.000	0.000
123	A	143	LYS	1	0.865	0.922	6.873	28.247	28.247	0.000	0.000	0.000	0.000
124	A	144	GLU	-1	-0.942	-0.959	9.483	-16.508	-16.508	0.000	0.000	0.000	0.000
125	A	145	ASN	0	-0.055	-0.061	11.997	2.112	2.112	0.000	0.000	0.000	0.000
126	A	146	VAL	0	0.010	0.000	8.875	0.276	0.276	0.000	0.000	0.000	0.000
127	A	147	GLN	0	-0.029	-0.016	11.383	0.209	0.209	0.000	0.000	0.000	0.000
128	A	148	THR	0	0.070	0.037	14.606	0.288	0.288	0.000	0.000	0.000	0.000
129	A	149	PHE	0	-0.055	-0.034	10.159	0.058	0.058	0.000	0.000	0.000	0.000
130	A	150	SER	0	-0.031	-0.021	13.083	0.051	0.051	0.000	0.000	0.000	0.000
131	A	151	THR	0	-0.050	0.004	15.265	0.637	0.637	0.000	0.000	0.000	0.000
132	A	152	GLY	0	0.037	0.018	18.610	-0.303	-0.303	0.000	0.000	0.000	0.000
133	A	153	GLN	0	-0.105	-0.066	21.400	0.226	0.226	0.000	0.000	0.000	0.000
134	A	154	SER	0	-0.085	-0.088	20.864	0.139	0.139	0.000	0.000	0.000	0.000
135	A	155	GLU	-1	-0.942	-0.977	19.764	-12.049	-12.049	0.000	0.000	0.000	0.000
136	A	156	ALA	0	-0.025	-0.006	14.682	-0.280	-0.280	0.000	0.000	0.000	0.000
137	A	157	PRO	0	0.020	0.013	13.863	-0.055	-0.055	0.000	0.000	0.000	0.000
138	A	158	GLU	-1	-0.912	-0.960	11.038	-19.211	-19.211	0.000	0.000	0.000	0.000
139	A	159	ALA	0	-0.029	-0.005	6.582	-0.404	-0.404	0.000	0.000	0.000	0.000
140	A	160	THR	0	-0.042	-0.033	7.225	-1.100	-1.100	0.000	0.000	0.000	0.000
141	A	161	ALA	0	0.004	-0.001	8.646	-0.532	-0.532	0.000	0.000	0.000	0.000
142	A	162	ASP	-1	-0.878	-0.935	11.582	-21.729	-21.729	0.000	0.000	0.000	0.000
143	A	163	THR	0	0.041	0.011	13.232	0.975	0.975	0.000	0.000	0.000	0.000
144	A	164	ASN	0	-0.036	-0.018	15.784	0.362	0.362	0.000	0.000	0.000	0.000
145	A	165	LEU	0	0.012	0.024	17.267	0.691	0.691	0.000	0.000	0.000	0.000
146	A	166	HIS	0	-0.065	-0.060	14.613	-1.560	-1.560	0.000	0.000	0.000	0.000
147	A	167	TYR	0	0.012	-0.037	15.288	0.887	0.887	0.000	0.000	0.000	0.000
148	A	168	ILE	0	-0.020	0.004	17.355	-0.540	-0.540	0.000	0.000	0.000	0.000
149	A	169	THR	0	-0.038	-0.022	19.720	0.143	0.143	0.000	0.000	0.000	0.000
150	A	170	TYR	0	-0.032	-0.032	21.940	-0.034	-0.034	0.000	0.000	0.000	0.000
151	A	171	VAL	0	0.030	-0.001	24.531	-0.043	-0.043	0.000	0.000	0.000	0.000
152	A	172	GLU	-1	-0.924	-0.965	27.265	-9.101	-9.101	0.000	0.000	0.000	0.000
153	A	173	GLU	-1	-0.923	-0.965	27.129	-10.200	-10.200	0.000	0.000	0.000	0.000
154	A	174	ASN	0	-0.077	-0.034	30.245	0.600	0.600	0.000	0.000	0.000	0.000
155	A	175	GLY	0	-0.005	-0.005	33.228	0.069	0.069	0.000	0.000	0.000	0.000
156	A	176	GLY	0	-0.067	0.016	32.436	0.187	0.187	0.000	0.000	0.000	0.000
157	A	177	ILE	0	0.058	0.035	29.933	-0.131	-0.131	0.000	0.000	0.000	0.000
158	A	178	PHE	0	0.020	0.003	25.658	0.022	0.022	0.000	0.000	0.000	0.000
159	A	179	GLU	-1	-0.708	-0.798	23.224	-11.357	-11.357	0.000	0.000	0.000	0.000
160	A	180	LEU	0	-0.055	-0.043	20.059	-0.247	-0.247	0.000	0.000	0.000	0.000
161	A	181	ASP	-1	-0.702	-0.843	16.688	-16.013	-16.013	0.000	0.000	0.000	0.000
162	A	182	GLY	0	0.044	0.031	13.999	-0.106	-0.106	0.000	0.000	0.000	0.000
163	A	183	ARG	1	0.856	0.911	10.964	20.786	20.786	0.000	0.000	0.000	0.000
164	A	184	ASN	0	0.039	0.038	14.699	-0.021	-0.021	0.000	0.000	0.000	0.000
165	A	185	LEU	0	0.007	-0.025	14.819	-0.286	-0.286	0.000	0.000	0.000	0.000
166	A	186	SER	0	-0.044	-0.011	17.839	-0.195	-0.195	0.000	0.000	0.000	0.000
167	A	187	GLY	0	0.003	0.010	19.856	0.489	0.489	0.000	0.000	0.000	0.000
168	A	188	PRO	0	-0.023	-0.014	20.934	0.044	0.044	0.000	0.000	0.000	0.000
169	A	189	LEU	0	-0.019	0.006	22.856	0.241	0.241	0.000	0.000	0.000	0.000
170	A	190	TYR	0	-0.032	-0.013	25.709	0.282	0.282	0.000	0.000	0.000	0.000
171	A	191	LEU	0	-0.013	-0.027	28.629	0.055	0.055	0.000	0.000	0.000	0.000
172	A	192	GLY	0	0.004	0.005	31.183	0.285	0.285	0.000	0.000	0.000	0.000
173	A	193	LYS	1	0.869	0.916	33.759	7.608	7.608	0.000	0.000	0.000	0.000
174	A	194	SER	0	0.009	-0.032	35.201	-0.055	-0.055	0.000	0.000	0.000	0.000
175	A	195	ASP	-1	-0.885	-0.943	36.512	-7.095	-7.095	0.000	0.000	0.000	0.000
176	A	196	PRO	0	-0.074	-0.050	39.446	-0.031	-0.031	0.000	0.000	0.000	0.000
177	A	197	THR	0	-0.069	-0.019	41.229	0.100	0.100	0.000	0.000	0.000	0.000
178	A	198	ALA	0	0.022	0.027	37.560	0.051	0.051	0.000	0.000	0.000	0.000
179	A	199	THR	0	-0.055	-0.026	39.064	-0.111	-0.111	0.000	0.000	0.000	0.000
180	A	200	ASP	-1	-0.798	-0.910	33.976	-8.170	-8.170	0.000	0.000	0.000	0.000
181	A	201	LEU	0	0.038	0.019	28.256	0.107	0.107	0.000	0.000	0.000	0.000
182	A	202	ILE	0	-0.020	-0.005	32.236	-0.053	-0.053	0.000	0.000	0.000	0.000
183	A	203	GLU	-1	-0.988	-0.997	34.161	-7.085	-7.085	0.000	0.000	0.000	0.000
184	A	204	GLN	0	0.050	0.030	33.705	0.167	0.167	0.000	0.000	0.000	0.000
185	A	205	GLU	-1	-0.891	-0.958	34.781	-7.662	-7.662	0.000	0.000	0.000	0.000
186	A	206	LEU	0	-0.025	-0.010	33.346	-0.087	-0.087	0.000	0.000	0.000	0.000
187	A	207	VAL	0	0.018	0.016	29.263	-0.239	-0.239	0.000	0.000	0.000	0.000
188	A	208	ARG	1	0.965	0.983	31.305	7.586	7.586	0.000	0.000	0.000	0.000
189	A	209	VAL	0	0.017	0.012	33.463	-0.076	-0.076	0.000	0.000	0.000	0.000
190	A	210	ARG	1	0.821	0.915	25.868	10.439	10.439	0.000	0.000	0.000	0.000
191	A	211	VAL	0	0.036	-0.001	27.779	-0.188	-0.188	0.000	0.000	0.000	0.000
192	A	212	ALA	0	-0.020	-0.017	29.797	-0.110	-0.110	0.000	0.000	0.000	0.000
193	A	213	SER	0	-0.046	-0.023	31.258	0.015	0.015	0.000	0.000	0.000	0.000
194	A	214	TYR	0	-0.045	-0.030	25.068	-0.130	-0.130	0.000	0.000	0.000	0.000
195	A	215	MET	0	-0.021	-0.021	28.831	-0.064	-0.064	0.000	0.000	0.000	0.000
196	A	216	GLU	-1	-0.950	-0.956	30.827	-8.053	-8.053	0.000	0.000	0.000	0.000
197	A	217	ASN	0	0.008	0.001	28.513	-0.195	-0.195	0.000	0.000	0.000	0.000
198	A	218	ALA	0	0.008	0.000	29.105	-0.043	-0.043	0.000	0.000	0.000	0.000
199	A	219	ASN	0	-0.039	-0.042	30.045	-0.017	-0.017	0.000	0.000	0.000	0.000
200	A	220	GLU	-1	-0.995	-0.979	33.048	-8.351	-8.351	0.000	0.000	0.000	0.000
201	A	221	GLU	-1	-1.006	-0.994	27.659	-10.311	-10.311	0.000	0.000	0.000	0.000
202	A	222	ASP	-1	-0.958	-0.954	31.602	-8.445	-8.445	0.000	0.000	0.000	0.000
203	A	223	VAL	0	-0.086	-0.040	26.690	-0.192	-0.192	0.000	0.000	0.000	0.000
204	A	224	LEU	0	0.013	-0.015	29.313	0.106	0.106	0.000	0.000	0.000	0.000
205	A	225	ASN	0	-0.067	-0.033	23.634	0.191	0.191	0.000	0.000	0.000	0.000
206	A	226	PHE	0	0.056	0.014	24.671	-0.381	-0.381	0.000	0.000	0.000	0.000
207	A	227	ALA	0	-0.006	0.009	23.476	0.260	0.260	0.000	0.000	0.000	0.000
208	A	228	MET	0	-0.009	-0.004	24.538	-0.192	-0.192	0.000	0.000	0.000	0.000
209	A	229	LEU	0	-0.002	0.013	21.690	0.175	0.175	0.000	0.000	0.000	0.000
210	A	230	GLY	0	0.005	0.005	25.491	-0.140	-0.140	0.000	0.000	0.000	0.000
211	A	231	LEU	0	-0.026	0.008	24.131	-0.009	-0.009	0.000	0.000	0.000	0.000
212	A	232	GLY	0	0.041	0.004	27.060	0.195	0.195	0.000	0.000	0.000	0.000
213	A	233	PRO	0	-0.023	-0.002	30.156	-0.185	-0.185	0.000	0.000	0.000	0.000
214	A	234	ASN	0	-0.028	-0.016	29.860	0.068	0.068	0.000	0.000	0.000	0.000

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