FMO DATABASE

FMODB ID: 394VL

Calculation Name: 5D1Z-C-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5D1Z

Chain ID: C

ChEMBL ID:

UniProt ID: Q2FZF0

Base Structure: X-ray

Registration Date: 2023-06-26

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	211
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2118140.581781
FMO2-HF: Nuclear repulsion	2036957.02864
FMO2-HF: Total energy	-81183.553141
FMO2-MP2: Total energy	-81421.745717

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(C:2:ASP)

Summations of interaction energy for fragment #1(C:2:ASP)

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.
-45.37	-38.164	2.315	-3.662	-5.859	0.03

Interaction energy analysis for fragmet #1(C:2:ASP)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.902 / q_NPA : -0.961

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	C	4	GLN	0	0.030	0.032	3.580	3.786	5.838	0.017	-0.803	-1.267	0.003
4	C	5	LEU	0	0.003	-0.020	5.297	-3.986	-3.943	-0.001	-0.001	-0.040	0.000
5	C	6	THR	0	-0.019	-0.005	8.540	0.018	0.018	0.000	0.000	0.000	0.000
6	C	7	GLN	0	-0.005	0.006	11.692	-0.154	-0.154	0.000	0.000	0.000	0.000
7	C	8	SER	0	-0.048	0.011	14.882	-0.212	-0.212	0.000	0.000	0.000	0.000
8	C	9	PRO	0	0.068	0.012	18.251	-0.041	-0.041	0.000	0.000	0.000	0.000
9	C	10	SER	0	0.030	0.011	17.253	0.400	0.400	0.000	0.000	0.000	0.000
10	C	11	PHE	0	-0.015	0.003	19.090	0.314	0.314	0.000	0.000	0.000	0.000
11	C	12	LEU	0	-0.007	-0.004	22.656	-0.061	-0.061	0.000	0.000	0.000	0.000
12	C	13	SER	0	-0.017	-0.020	25.525	-0.095	-0.095	0.000	0.000	0.000	0.000
13	C	14	ALA	0	-0.012	0.002	29.195	-0.125	-0.125	0.000	0.000	0.000	0.000
14	C	15	SER	0	-0.017	0.000	31.385	-0.045	-0.045	0.000	0.000	0.000	0.000
15	C	16	VAL	0	0.008	-0.010	33.859	0.191	0.191	0.000	0.000	0.000	0.000
16	C	17	ALA	0	-0.056	-0.028	35.249	-0.228	-0.228	0.000	0.000	0.000	0.000
17	C	18	ASP	-1	-0.837	-0.907	32.433	9.008	9.008	0.000	0.000	0.000	0.000
18	C	19	ARG	1	0.921	0.959	29.566	-9.887	-9.887	0.000	0.000	0.000	0.000
19	C	20	VAL	0	0.009	0.008	25.589	0.084	0.084	0.000	0.000	0.000	0.000
20	C	21	THR	0	-0.061	-0.049	23.561	-0.082	-0.082	0.000	0.000	0.000	0.000
21	C	22	ILE	0	0.012	0.034	18.587	0.016	0.016	0.000	0.000	0.000	0.000
22	C	23	THR	0	-0.033	-0.035	17.688	-0.328	-0.328	0.000	0.000	0.000	0.000
23	C	24	CYS	0	-0.051	-0.028	12.874	0.120	0.120	0.000	0.000	0.000	0.000
24	C	25	ARG	1	0.935	0.985	13.511	-16.466	-16.466	0.000	0.000	0.000	0.000
25	C	26	ALA	0	0.032	0.022	9.342	1.517	1.517	0.000	0.000	0.000	0.000
26	C	27	SER	0	0.008	-0.009	7.083	-0.547	-0.547	0.000	0.000	0.000	0.000
27	C	28	GLN	0	-0.013	0.000	6.765	-2.275	-2.275	0.000	0.000	0.000	0.000
28	C	29	ALA	0	0.017	0.011	10.314	-0.530	-0.530	0.000	0.000	0.000	0.000
29	C	30	VAL	0	-0.007	-0.008	9.180	1.651	1.651	0.000	0.000	0.000	0.000
30	C	31	ARG	1	0.959	0.977	12.006	-18.784	-18.784	0.000	0.000	0.000	0.000
31	C	32	SER	0	0.073	0.021	15.724	-0.033	-0.033	0.000	0.000	0.000	0.000
32	C	33	SER	0	-0.048	-0.005	12.367	-0.967	-0.967	0.000	0.000	0.000	0.000
33	C	34	LEU	0	-0.009	-0.022	11.742	2.050	2.050	0.000	0.000	0.000	0.000
34	C	35	ALA	0	0.012	0.009	13.818	-1.472	-1.472	0.000	0.000	0.000	0.000
35	C	36	TRP	0	0.016	0.004	15.101	1.150	1.150	0.000	0.000	0.000	0.000
36	C	37	TYR	0	-0.020	-0.035	14.126	-0.993	-0.993	0.000	0.000	0.000	0.000
37	C	38	GLN	0	0.027	0.005	18.555	-0.105	-0.105	0.000	0.000	0.000	0.000
38	C	39	GLN	0	-0.051	-0.029	17.918	0.548	0.548	0.000	0.000	0.000	0.000
39	C	40	LYS	1	0.962	0.990	20.943	-11.489	-11.489	0.000	0.000	0.000	0.000
40	C	41	PRO	0	0.021	-0.010	23.551	0.465	0.465	0.000	0.000	0.000	0.000
41	C	42	GLY	0	0.001	0.009	24.006	-0.378	-0.378	0.000	0.000	0.000	0.000
42	C	43	LYS	1	0.927	0.971	23.730	-11.619	-11.619	0.000	0.000	0.000	0.000
43	C	44	ALA	0	0.044	0.023	20.358	0.544	0.544	0.000	0.000	0.000	0.000
44	C	45	PRO	0	-0.003	-0.007	16.214	-0.579	-0.579	0.000	0.000	0.000	0.000
45	C	46	GLN	0	-0.032	-0.003	19.302	-0.762	-0.762	0.000	0.000	0.000	0.000
46	C	47	LEU	0	0.011	0.004	18.009	0.371	0.371	0.000	0.000	0.000	0.000
47	C	48	LEU	0	-0.021	-0.005	20.566	-0.744	-0.744	0.000	0.000	0.000	0.000
48	C	49	ILE	0	-0.015	-0.005	20.347	-0.564	-0.564	0.000	0.000	0.000	0.000
49	C	50	TYR	0	0.056	0.032	18.191	1.233	1.233	0.000	0.000	0.000	0.000
50	C	51	SER	0	-0.018	-0.023	18.065	-0.400	-0.400	0.000	0.000	0.000	0.000
51	C	52	ALA	0	0.001	0.014	17.838	-0.464	-0.464	0.000	0.000	0.000	0.000
52	C	53	SER	0	-0.042	-0.037	18.857	-0.198	-0.198	0.000	0.000	0.000	0.000
53	C	54	THR	0	0.040	0.035	22.339	-0.513	-0.513	0.000	0.000	0.000	0.000
54	C	55	LEU	0	-0.022	-0.008	23.133	0.518	0.518	0.000	0.000	0.000	0.000
55	C	56	GLU	-1	-0.902	-0.947	23.476	12.820	12.820	0.000	0.000	0.000	0.000
56	C	57	ASN	0	-0.005	-0.013	25.559	-0.241	-0.241	0.000	0.000	0.000	0.000
57	C	58	GLY	0	-0.031	-0.017	28.303	0.193	0.193	0.000	0.000	0.000	0.000
58	C	59	VAL	0	0.000	0.022	25.384	-0.100	-0.100	0.000	0.000	0.000	0.000
59	C	60	SER	0	-0.014	-0.008	28.786	-0.279	-0.279	0.000	0.000	0.000	0.000
60	C	61	SER	0	0.053	0.001	29.439	0.319	0.319	0.000	0.000	0.000	0.000
61	C	62	ARG	1	0.808	0.906	30.729	-10.106	-10.106	0.000	0.000	0.000	0.000
62	C	63	PHE	0	0.018	0.021	24.994	0.081	0.081	0.000	0.000	0.000	0.000
63	C	64	SER	0	-0.026	-0.012	26.014	-0.192	-0.192	0.000	0.000	0.000	0.000
64	C	65	GLY	0	0.066	0.012	22.152	0.420	0.420	0.000	0.000	0.000	0.000
65	C	66	SER	0	-0.074	-0.029	20.383	-0.281	-0.281	0.000	0.000	0.000	0.000
66	C	67	GLY	0	-0.012	0.025	19.268	0.192	0.192	0.000	0.000	0.000	0.000
67	C	68	PRO	0	0.015	0.003	18.392	-0.538	-0.538	0.000	0.000	0.000	0.000
68	C	69	GLY	0	-0.019	-0.032	16.798	-0.645	-0.645	0.000	0.000	0.000	0.000
69	C	70	THR	0	-0.004	0.000	13.717	0.873	0.873	0.000	0.000	0.000	0.000
70	C	71	GLU	-1	-0.903	-0.962	14.478	16.257	16.257	0.000	0.000	0.000	0.000
71	C	72	PHE	0	0.009	0.019	13.610	-0.802	-0.802	0.000	0.000	0.000	0.000
72	C	73	THR	0	0.002	-0.025	18.073	0.381	0.381	0.000	0.000	0.000	0.000
73	C	74	LEU	0	0.020	0.045	20.345	-0.176	-0.176	0.000	0.000	0.000	0.000
74	C	75	THR	0	-0.056	-0.040	21.935	-0.383	-0.383	0.000	0.000	0.000	0.000
75	C	76	ILE	0	0.055	0.040	25.093	0.045	0.045	0.000	0.000	0.000	0.000
76	C	77	SER	0	-0.061	-0.043	28.009	-0.195	-0.195	0.000	0.000	0.000	0.000
77	C	78	SER	0	0.006	-0.005	31.517	-0.209	-0.209	0.000	0.000	0.000	0.000
78	C	79	LEU	0	-0.002	0.015	28.546	0.069	0.069	0.000	0.000	0.000	0.000
79	C	80	GLN	0	0.067	0.037	31.980	-0.397	-0.397	0.000	0.000	0.000	0.000
80	C	81	PRO	0	0.017	-0.008	32.025	0.325	0.325	0.000	0.000	0.000	0.000
81	C	82	GLU	-1	-0.967	-0.967	31.255	9.736	9.736	0.000	0.000	0.000	0.000
82	C	83	ASP	-1	-0.813	-0.918	27.905	11.080	11.080	0.000	0.000	0.000	0.000
83	C	84	VAL	0	-0.003	0.041	26.499	0.613	0.613	0.000	0.000	0.000	0.000
84	C	85	GLY	0	-0.007	0.004	23.969	0.142	0.142	0.000	0.000	0.000	0.000
85	C	86	THR	0	-0.042	-0.019	17.613	-0.339	-0.339	0.000	0.000	0.000	0.000
86	C	87	TYR	0	-0.033	-0.038	19.209	0.057	0.057	0.000	0.000	0.000	0.000
87	C	88	TYR	0	-0.021	-0.002	13.531	0.520	0.520	0.000	0.000	0.000	0.000
88	C	90	GLN	0	0.029	0.031	10.180	-0.447	-0.447	0.000	0.000	0.000	0.000
89	C	91	GLN	0	0.047	0.028	4.974	-6.812	-6.812	0.000	0.000	0.000	0.000
90	C	92	LEU	0	-0.041	-0.034	8.664	2.279	2.279	0.000	0.000	0.000	0.000
91	C	93	ASN	0	-0.029	-0.004	8.949	-3.141	-3.141	0.000	0.000	0.000	0.000
92	C	94	THR	0	-0.041	-0.030	6.188	-0.334	-0.334	0.000	0.000	0.000	0.000
93	C	95	TYR	0	-0.006	0.017	5.972	1.898	1.898	0.000	0.000	0.000	0.000
94	C	96	PRO	0	0.056	0.033	2.514	-6.646	-3.034	2.139	-2.230	-3.521	0.023
95	C	97	PHE	0	-0.005	-0.011	4.478	2.098	2.213	-0.001	-0.012	-0.102	0.000
96	C	98	THR	0	-0.007	-0.011	3.115	-6.388	-5.004	0.161	-0.616	-0.929	0.004
97	C	99	PHE	0	0.025	-0.005	6.218	-5.908	-5.908	0.000	0.000	0.000	0.000
98	C	100	GLY	0	0.016	0.011	7.882	2.406	2.406	0.000	0.000	0.000	0.000
99	C	101	PRO	0	-0.038	-0.025	10.476	-0.149	-0.149	0.000	0.000	0.000	0.000
100	C	102	GLY	0	0.019	-0.005	12.289	-0.662	-0.662	0.000	0.000	0.000	0.000
101	C	103	THR	0	-0.027	-0.017	15.617	-0.116	-0.116	0.000	0.000	0.000	0.000
102	C	104	LYS	1	0.862	0.921	18.852	-13.625	-13.625	0.000	0.000	0.000	0.000
103	C	105	VAL	0	-0.006	-0.008	21.813	-0.270	-0.270	0.000	0.000	0.000	0.000
104	C	106	GLU	-1	-0.830	-0.888	25.005	10.130	10.130	0.000	0.000	0.000	0.000
105	C	107	ILE	0	0.023	0.010	28.279	-0.085	-0.085	0.000	0.000	0.000	0.000
106	C	108	LYS	1	0.973	0.997	31.549	-8.927	-8.927	0.000	0.000	0.000	0.000
107	C	109	ARG	1	0.861	0.913	34.232	-8.235	-8.235	0.000	0.000	0.000	0.000
108	C	110	THR	0	0.015	-0.006	37.829	0.046	0.046	0.000	0.000	0.000	0.000
109	C	111	VAL	0	-0.023	0.000	40.391	0.115	0.115	0.000	0.000	0.000	0.000
110	C	112	ALA	0	0.003	0.017	41.328	-0.198	-0.198	0.000	0.000	0.000	0.000
111	C	113	ALA	0	0.030	0.008	42.133	0.143	0.143	0.000	0.000	0.000	0.000
112	C	114	PRO	0	-0.008	0.014	41.350	0.029	0.029	0.000	0.000	0.000	0.000
113	C	115	SER	0	-0.024	-0.024	43.271	-0.151	-0.151	0.000	0.000	0.000	0.000
114	C	116	VAL	0	0.010	0.002	44.526	0.117	0.117	0.000	0.000	0.000	0.000
115	C	117	PHE	0	-0.021	-0.010	45.353	-0.208	-0.208	0.000	0.000	0.000	0.000
116	C	118	ILE	0	-0.004	0.009	45.528	0.174	0.174	0.000	0.000	0.000	0.000
117	C	119	PHE	0	-0.007	-0.014	44.061	-0.143	-0.143	0.000	0.000	0.000	0.000
118	C	120	PRO	0	0.001	-0.004	47.290	0.098	0.098	0.000	0.000	0.000	0.000
119	C	121	PRO	0	-0.031	-0.016	47.931	0.066	0.066	0.000	0.000	0.000	0.000
120	C	122	SER	0	-0.026	0.004	48.508	-0.112	-0.112	0.000	0.000	0.000	0.000
121	C	123	ASP	-1	-0.880	-0.942	50.109	5.939	5.939	0.000	0.000	0.000	0.000
122	C	124	GLU	-1	-0.967	-0.981	48.871	6.420	6.420	0.000	0.000	0.000	0.000
123	C	125	GLN	0	-0.186	-0.104	46.536	0.199	0.199	0.000	0.000	0.000	0.000
124	C	126	LEU	0	0.168	0.104	41.164	0.086	0.086	0.000	0.000	0.000	0.000
125	C	127	LYS	1	0.939	0.959	41.570	-7.335	-7.335	0.000	0.000	0.000	0.000
126	C	128	SER	0	0.054	-0.004	45.013	-0.030	-0.030	0.000	0.000	0.000	0.000
127	C	129	GLY	0	0.007	-0.121	44.850	-0.129	-0.129	0.000	0.000	0.000	0.000
128	C	130	THR	0	-0.060	0.075	41.251	0.105	0.105	0.000	0.000	0.000	0.000
129	C	131	ALA	0	0.046	0.029	44.658	0.048	0.048	0.000	0.000	0.000	0.000
130	C	132	SER	0	-0.042	0.002	42.395	0.123	0.123	0.000	0.000	0.000	0.000
131	C	133	VAL	0	0.026	0.022	44.405	-0.104	-0.104	0.000	0.000	0.000	0.000
132	C	134	VAL	0	0.020	0.018	40.792	0.101	0.101	0.000	0.000	0.000	0.000
133	C	135	CYS	0	-0.051	-0.036	41.800	-0.084	-0.084	0.000	0.000	0.000	0.000
134	C	136	LEU	0	0.004	0.018	39.682	0.212	0.212	0.000	0.000	0.000	0.000
135	C	137	LEU	0	-0.011	-0.015	39.380	-0.216	-0.216	0.000	0.000	0.000	0.000
136	C	138	ASN	0	0.012	-0.006	39.524	0.295	0.295	0.000	0.000	0.000	0.000
137	C	139	ASN	0	0.062	0.054	39.190	0.314	0.314	0.000	0.000	0.000	0.000
138	C	140	PHE	0	-0.048	0.003	36.137	-0.188	-0.188	0.000	0.000	0.000	0.000
139	C	141	TYR	0	0.037	0.025	32.777	0.162	0.162	0.000	0.000	0.000	0.000
140	C	142	PRO	0	0.012	-0.002	35.318	-0.274	-0.274	0.000	0.000	0.000	0.000
141	C	143	ARG	1	0.992	0.983	26.775	-11.066	-11.066	0.000	0.000	0.000	0.000
142	C	144	GLU	-1	-0.918	-0.955	33.899	9.216	9.216	0.000	0.000	0.000	0.000
143	C	145	ALA	0	-0.012	0.000	35.640	-0.304	-0.304	0.000	0.000	0.000	0.000
144	C	146	LYS	1	0.947	0.970	37.405	-7.915	-7.915	0.000	0.000	0.000	0.000
145	C	147	VAL	0	0.030	0.015	39.624	-0.221	-0.221	0.000	0.000	0.000	0.000
146	C	148	GLN	0	-0.015	-0.005	41.356	0.151	0.151	0.000	0.000	0.000	0.000
147	C	149	TRP	0	0.018	-0.008	41.251	-0.250	-0.250	0.000	0.000	0.000	0.000
148	C	150	LYS	1	0.856	0.917	45.647	-6.457	-6.457	0.000	0.000	0.000	0.000
149	C	151	VAL	0	0.032	0.026	49.293	0.008	0.008	0.000	0.000	0.000	0.000
150	C	152	ASP	-1	-0.877	-0.947	51.867	5.676	5.676	0.000	0.000	0.000	0.000
151	C	153	ASN	0	-0.063	-0.034	53.479	0.012	0.012	0.000	0.000	0.000	0.000
152	C	154	ALA	0	0.019	0.018	51.696	-0.015	-0.015	0.000	0.000	0.000	0.000
153	C	155	LEU	0	-0.006	-0.021	45.324	0.061	0.061	0.000	0.000	0.000	0.000
154	C	156	GLN	0	0.034	0.029	44.812	-0.085	-0.085	0.000	0.000	0.000	0.000
155	C	157	SER	0	-0.015	-0.028	41.980	0.175	0.175	0.000	0.000	0.000	0.000
156	C	158	GLY	0	0.012	0.010	39.315	-0.056	-0.056	0.000	0.000	0.000	0.000
157	C	159	ASN	0	-0.022	0.001	39.627	0.008	0.008	0.000	0.000	0.000	0.000
158	C	160	SER	0	0.031	0.013	38.809	-0.116	-0.116	0.000	0.000	0.000	0.000
159	C	161	GLN	0	-0.064	-0.017	33.175	0.049	0.049	0.000	0.000	0.000	0.000
160	C	162	GLU	-1	-0.940	-0.970	33.505	8.839	8.839	0.000	0.000	0.000	0.000
161	C	163	SER	0	-0.023	-0.016	31.535	0.406	0.406	0.000	0.000	0.000	0.000
162	C	164	VAL	0	-0.008	0.005	29.976	-0.286	-0.286	0.000	0.000	0.000	0.000
163	C	165	THR	0	0.009	0.009	30.143	0.279	0.279	0.000	0.000	0.000	0.000
164	C	166	GLU	-1	-0.901	-0.963	25.162	12.591	12.591	0.000	0.000	0.000	0.000
165	C	167	GLN	0	-0.036	-0.029	28.845	-0.011	-0.011	0.000	0.000	0.000	0.000
166	C	168	ASP	-1	-0.847	-0.924	30.607	9.241	9.241	0.000	0.000	0.000	0.000
167	C	169	SER	0	-0.041	-0.040	30.636	0.151	0.151	0.000	0.000	0.000	0.000
168	C	170	LYS	1	0.921	0.960	32.782	-8.613	-8.613	0.000	0.000	0.000	0.000
169	C	171	ASP	-1	-0.853	-0.910	36.520	8.059	8.059	0.000	0.000	0.000	0.000
170	C	172	SER	0	-0.030	-0.017	34.116	-0.074	-0.074	0.000	0.000	0.000	0.000
171	C	173	THR	0	-0.038	-0.011	35.145	0.042	0.042	0.000	0.000	0.000	0.000
172	C	174	TYR	0	-0.059	-0.045	29.776	0.390	0.390	0.000	0.000	0.000	0.000
173	C	175	SER	0	0.012	-0.030	34.546	-0.288	-0.288	0.000	0.000	0.000	0.000
174	C	176	LEU	0	-0.037	-0.021	34.713	0.300	0.300	0.000	0.000	0.000	0.000
175	C	177	SER	0	0.006	0.006	35.825	-0.356	-0.356	0.000	0.000	0.000	0.000
176	C	178	SER	0	0.046	0.024	36.372	0.198	0.198	0.000	0.000	0.000	0.000
177	C	179	THR	0	0.028	0.012	38.247	-0.278	-0.278	0.000	0.000	0.000	0.000
178	C	180	LEU	0	0.002	0.007	39.547	0.163	0.163	0.000	0.000	0.000	0.000
179	C	181	THR	0	-0.038	-0.026	39.873	-0.082	-0.082	0.000	0.000	0.000	0.000
180	C	182	LEU	0	0.027	0.007	42.686	-0.011	-0.011	0.000	0.000	0.000	0.000
181	C	183	SER	0	0.042	0.041	45.957	-0.028	-0.028	0.000	0.000	0.000	0.000
182	C	184	LYS	1	0.972	0.973	47.887	-5.986	-5.986	0.000	0.000	0.000	0.000
183	C	185	ALA	0	-0.047	-0.021	51.034	-0.115	-0.115	0.000	0.000	0.000	0.000
184	C	186	ASP	-1	-0.892	-0.946	49.249	6.319	6.319	0.000	0.000	0.000	0.000
185	C	187	TYR	0	-0.014	-0.005	50.079	-0.055	-0.055	0.000	0.000	0.000	0.000
186	C	188	GLU	-1	-0.923	-0.981	51.953	5.673	5.673	0.000	0.000	0.000	0.000
187	C	189	LYS	1	0.875	0.953	55.202	-5.647	-5.647	0.000	0.000	0.000	0.000
188	C	190	HIS	0	0.017	0.012	54.186	-0.041	-0.041	0.000	0.000	0.000	0.000
189	C	191	LYS	1	0.885	0.957	55.937	-5.321	-5.321	0.000	0.000	0.000	0.000
190	C	192	VAL	0	-0.001	-0.003	54.950	0.009	0.009	0.000	0.000	0.000	0.000
191	C	193	TYR	0	0.020	0.007	49.592	0.097	0.097	0.000	0.000	0.000	0.000
192	C	194	ALA	0	-0.010	-0.007	50.438	0.000	0.000	0.000	0.000	0.000	0.000
193	C	196	GLU	-1	-0.903	-0.954	47.104	6.503	6.503	0.000	0.000	0.000	0.000
194	C	197	VAL	0	0.032	0.021	42.471	0.195	0.195	0.000	0.000	0.000	0.000
195	C	198	THR	0	-0.043	-0.026	42.880	-0.181	-0.181	0.000	0.000	0.000	0.000
196	C	199	HIS	0	0.009	-0.026	38.736	-0.014	-0.014	0.000	0.000	0.000	0.000
197	C	200	GLN	0	0.035	0.014	38.682	0.019	0.019	0.000	0.000	0.000	0.000
198	C	201	GLY	0	0.010	0.007	42.972	-0.124	-0.124	0.000	0.000	0.000	0.000
199	C	202	LEU	0	-0.061	-0.028	44.851	-0.125	-0.125	0.000	0.000	0.000	0.000
200	C	203	SER	0	0.000	0.006	47.366	0.045	0.045	0.000	0.000	0.000	0.000
201	C	204	SER	0	-0.007	-0.011	50.133	-0.120	-0.120	0.000	0.000	0.000	0.000
202	C	205	PRO	0	0.005	0.014	47.944	0.032	0.032	0.000	0.000	0.000	0.000
203	C	206	VAL	0	0.004	0.022	47.333	-0.152	-0.152	0.000	0.000	0.000	0.000
204	C	207	THR	0	0.010	-0.013	48.356	0.150	0.150	0.000	0.000	0.000	0.000
205	C	208	LYS	1	0.916	0.967	48.820	-6.479	-6.479	0.000	0.000	0.000	0.000
206	C	209	SER	0	-0.054	-0.041	50.242	0.052	0.052	0.000	0.000	0.000	0.000
207	C	210	PHE	0	0.052	0.045	49.532	-0.053	-0.053	0.000	0.000	0.000	0.000
208	C	211	ASN	0	0.043	-0.005	54.626	0.080	0.080	0.000	0.000	0.000	0.000
209	C	212	ARG	1	0.960	0.976	55.933	-5.496	-5.496	0.000	0.000	0.000	0.000
210	C	213	GLY	0	0.015	0.021	57.715	-0.082	-0.082	0.000	0.000	0.000	0.000
211	C	214	GLU	-1	-0.979	-0.968	58.615	5.160	5.160	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(C:2:ASP)