FMO DATABASE

FMODB ID: 171KZ

Calculation Name: 3K7E-B-Xray372

Preferred Name: Caspase-6

Target Type: SINGLE PROTEIN

Ligand Name:

ligand 3-letter code:

PDB ID: 3K7E

Chain ID: B

ChEMBL ID: CHEMBL3308

UniProt ID: P55212

Base Structure: X-ray

Registration Date: 2023-09-20

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	206
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2550604.62026
FMO2-HF: Nuclear repulsion	2465854.459287
FMO2-HF: Total energy	-84750.160973
FMO2-MP2: Total energy	-84992.103828

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(B:32:ASP)

Summations of interaction energy for fragment #1(B:32: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.
-98.565	-95.049	1.054	-2.154	-2.416	0.007

Interaction energy analysis for fragmet #1(B:32:ASP)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.864 / q_NPA : -0.939

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	B	34	ALA	0	-0.055	-0.039	3.448	-14.344	-12.120	0.007	-1.086	-1.145	0.005
4	B	35	GLU	-1	-0.810	-0.874	2.277	31.820	33.024	1.046	-1.037	-1.213	0.002
5	B	36	LYS	1	0.907	0.943	4.200	-30.651	-30.563	0.001	-0.031	-0.058	0.000
6	B	37	TYR	0	-0.018	-0.040	7.826	0.758	0.758	0.000	0.000	0.000	0.000
7	B	38	LYS	1	0.816	0.913	7.417	-27.719	-27.719	0.000	0.000	0.000	0.000
8	B	39	MET	0	-0.052	-0.026	12.467	-1.041	-1.041	0.000	0.000	0.000	0.000
9	B	40	ASP	-1	-0.859	-0.940	14.068	17.904	17.904	0.000	0.000	0.000	0.000
10	B	41	HIS	0	-0.069	-0.024	15.781	-0.497	-0.497	0.000	0.000	0.000	0.000
11	B	42	ARG	1	0.839	0.904	19.664	-10.939	-10.939	0.000	0.000	0.000	0.000
12	B	43	ARG	1	0.779	0.852	22.718	-11.427	-11.427	0.000	0.000	0.000	0.000
13	B	44	ARG	1	0.884	0.943	18.704	-13.838	-13.838	0.000	0.000	0.000	0.000
14	B	45	GLY	0	0.055	0.016	21.404	0.490	0.490	0.000	0.000	0.000	0.000
15	B	46	ILE	0	-0.049	-0.025	24.038	-0.313	-0.313	0.000	0.000	0.000	0.000
16	B	47	ALA	0	0.015	0.009	25.646	0.414	0.414	0.000	0.000	0.000	0.000
17	B	48	LEU	0	-0.010	-0.003	27.531	-0.429	-0.429	0.000	0.000	0.000	0.000
18	B	49	ILE	0	-0.006	-0.009	29.863	0.183	0.183	0.000	0.000	0.000	0.000
19	B	50	PHE	0	-0.004	-0.007	32.561	-0.288	-0.288	0.000	0.000	0.000	0.000
20	B	51	ASN	0	-0.034	-0.035	34.532	0.136	0.136	0.000	0.000	0.000	0.000
21	B	52	HIS	1	0.818	0.898	37.344	-8.051	-8.051	0.000	0.000	0.000	0.000
22	B	53	GLU	-1	-0.819	-0.891	39.026	7.485	7.485	0.000	0.000	0.000	0.000
23	B	54	ARG	1	0.804	0.861	40.267	-7.794	-7.794	0.000	0.000	0.000	0.000
24	B	55	PHE	0	0.002	-0.011	43.674	0.107	0.107	0.000	0.000	0.000	0.000
25	B	56	PHE	0	0.001	0.027	44.471	-0.003	-0.003	0.000	0.000	0.000	0.000
26	B	57	TRP	0	0.020	-0.002	46.603	-0.091	-0.091	0.000	0.000	0.000	0.000
27	B	58	HIS	0	0.043	0.027	49.473	0.073	0.073	0.000	0.000	0.000	0.000
28	B	59	LEU	0	0.058	0.048	45.476	0.072	0.072	0.000	0.000	0.000	0.000
29	B	60	THR	0	0.073	0.035	48.845	-0.072	-0.072	0.000	0.000	0.000	0.000
30	B	61	LEU	0	0.017	-0.003	48.552	0.116	0.116	0.000	0.000	0.000	0.000
31	B	62	PRO	0	0.046	0.013	46.688	0.088	0.088	0.000	0.000	0.000	0.000
32	B	63	GLU	-1	-0.668	-0.810	43.470	7.342	7.342	0.000	0.000	0.000	0.000
33	B	64	ARG	1	0.879	0.948	43.610	-6.216	-6.216	0.000	0.000	0.000	0.000
34	B	65	ARG	1	0.862	0.935	41.957	-7.166	-7.166	0.000	0.000	0.000	0.000
35	B	66	GLY	0	0.094	0.050	41.726	0.118	0.118	0.000	0.000	0.000	0.000
36	B	67	THR	0	-0.007	-0.025	39.246	0.250	0.250	0.000	0.000	0.000	0.000
37	B	68	CYS	0	-0.111	-0.042	39.065	0.124	0.124	0.000	0.000	0.000	0.000
38	B	69	ALA	0	0.012	0.007	39.138	0.144	0.144	0.000	0.000	0.000	0.000
39	B	70	ASP	-1	-0.731	-0.847	35.360	8.866	8.866	0.000	0.000	0.000	0.000
40	B	71	ARG	1	0.920	0.944	34.563	-7.568	-7.568	0.000	0.000	0.000	0.000
41	B	72	ASP	-1	-0.808	-0.890	35.095	7.876	7.876	0.000	0.000	0.000	0.000
42	B	73	ASN	0	-0.045	-0.024	33.707	0.178	0.178	0.000	0.000	0.000	0.000
43	B	74	LEU	0	0.056	0.016	29.551	0.231	0.231	0.000	0.000	0.000	0.000
44	B	75	THR	0	-0.025	-0.028	30.571	0.267	0.267	0.000	0.000	0.000	0.000
45	B	76	ARG	1	0.929	0.987	31.899	-8.409	-8.409	0.000	0.000	0.000	0.000
46	B	77	ARG	1	0.858	0.937	28.097	-9.677	-9.677	0.000	0.000	0.000	0.000
47	B	78	PHE	0	0.025	0.005	23.668	0.357	0.357	0.000	0.000	0.000	0.000
48	B	79	SER	0	-0.011	-0.019	26.949	0.206	0.206	0.000	0.000	0.000	0.000
49	B	80	ASP	-1	-0.889	-0.949	28.161	9.923	9.923	0.000	0.000	0.000	0.000
50	B	81	LEU	0	-0.046	-0.014	22.404	0.267	0.267	0.000	0.000	0.000	0.000
51	B	82	GLY	0	0.008	0.009	23.414	0.499	0.499	0.000	0.000	0.000	0.000
52	B	83	PHE	0	-0.038	-0.029	21.198	0.149	0.149	0.000	0.000	0.000	0.000
53	B	84	GLU	-1	-0.817	-0.889	26.229	9.693	9.693	0.000	0.000	0.000	0.000
54	B	85	VAL	0	-0.010	-0.003	29.173	0.073	0.073	0.000	0.000	0.000	0.000
55	B	86	LYS	1	0.827	0.913	30.710	-9.760	-9.760	0.000	0.000	0.000	0.000
56	B	87	CYS	0	0.001	0.014	33.174	0.205	0.205	0.000	0.000	0.000	0.000
57	B	88	PHE	0	0.005	-0.015	34.353	-0.237	-0.237	0.000	0.000	0.000	0.000
58	B	89	ASN	0	0.036	0.014	37.680	0.136	0.136	0.000	0.000	0.000	0.000
59	B	90	ASP	-1	-0.679	-0.780	39.262	7.599	7.599	0.000	0.000	0.000	0.000
60	B	91	LEU	0	-0.008	-0.005	41.051	-0.107	-0.107	0.000	0.000	0.000	0.000
61	B	92	LYS	1	0.832	0.925	42.858	-7.201	-7.201	0.000	0.000	0.000	0.000
62	B	93	ALA	0	0.010	-0.005	43.418	0.122	0.122	0.000	0.000	0.000	0.000
63	B	94	GLU	-1	-0.859	-0.919	43.235	6.896	6.896	0.000	0.000	0.000	0.000
64	B	95	GLU	-1	-0.781	-0.885	41.586	7.370	7.370	0.000	0.000	0.000	0.000
65	B	96	LEU	0	-0.042	-0.018	37.528	0.204	0.204	0.000	0.000	0.000	0.000
66	B	97	LEU	0	0.017	0.017	38.306	0.263	0.263	0.000	0.000	0.000	0.000
67	B	98	LEU	0	0.047	0.020	38.572	0.209	0.209	0.000	0.000	0.000	0.000
68	B	99	LYS	1	0.854	0.915	36.526	-7.617	-7.617	0.000	0.000	0.000	0.000
69	B	100	ILE	0	-0.034	-0.016	33.248	0.294	0.294	0.000	0.000	0.000	0.000
70	B	101	HIS	0	0.038	0.028	33.309	0.325	0.325	0.000	0.000	0.000	0.000
71	B	102	GLU	-1	-0.896	-0.931	33.684	8.979	8.979	0.000	0.000	0.000	0.000
72	B	103	VAL	0	-0.042	-0.031	29.434	0.299	0.299	0.000	0.000	0.000	0.000
73	B	104	SER	0	-0.067	-0.045	29.116	0.419	0.419	0.000	0.000	0.000	0.000
74	B	105	THR	0	-0.037	-0.029	28.926	0.263	0.263	0.000	0.000	0.000	0.000
75	B	106	VAL	0	0.004	0.028	29.104	0.129	0.129	0.000	0.000	0.000	0.000
76	B	107	SER	0	0.023	0.013	26.826	0.566	0.566	0.000	0.000	0.000	0.000
77	B	108	HIS	1	0.861	0.901	23.255	-11.606	-11.606	0.000	0.000	0.000	0.000
78	B	109	ALA	0	0.049	0.031	22.088	0.569	0.569	0.000	0.000	0.000	0.000
79	B	110	ASP	-1	-0.779	-0.846	21.195	11.899	11.899	0.000	0.000	0.000	0.000
80	B	111	ALA	0	-0.003	-0.013	21.783	-0.195	-0.195	0.000	0.000	0.000	0.000
81	B	112	ASP	-1	-0.715	-0.836	17.512	15.597	15.597	0.000	0.000	0.000	0.000
82	B	113	CYS	0	-0.085	-0.038	17.252	0.815	0.815	0.000	0.000	0.000	0.000
83	B	114	PHE	0	-0.005	-0.008	19.445	-0.809	-0.809	0.000	0.000	0.000	0.000
84	B	115	VAL	0	0.018	0.026	21.709	0.491	0.491	0.000	0.000	0.000	0.000
85	B	116	CYS	0	-0.061	-0.010	24.289	-0.609	-0.609	0.000	0.000	0.000	0.000
86	B	117	VAL	0	0.023	0.003	26.901	0.250	0.250	0.000	0.000	0.000	0.000
87	B	118	PHE	0	-0.001	0.005	29.451	-0.409	-0.409	0.000	0.000	0.000	0.000
88	B	119	LEU	0	0.005	-0.006	32.162	0.087	0.087	0.000	0.000	0.000	0.000
89	B	120	SER	0	-0.075	-0.067	35.150	-0.241	-0.241	0.000	0.000	0.000	0.000
90	B	121	HIS	1	0.803	0.872	37.916	-7.456	-7.456	0.000	0.000	0.000	0.000
91	B	122	GLY	0	0.036	0.017	40.941	0.077	0.077	0.000	0.000	0.000	0.000
92	B	123	GLU	-1	-0.847	-0.903	42.354	6.522	6.522	0.000	0.000	0.000	0.000
93	B	124	GLY	0	-0.002	0.003	42.651	-0.062	-0.062	0.000	0.000	0.000	0.000
94	B	125	ASN	0	-0.012	-0.005	43.315	0.024	0.024	0.000	0.000	0.000	0.000
95	B	126	HIS	0	0.083	0.022	44.264	0.235	0.235	0.000	0.000	0.000	0.000
96	B	127	ILE	0	0.017	0.022	43.732	0.144	0.144	0.000	0.000	0.000	0.000
97	B	128	TYR	0	-0.028	-0.034	40.385	0.208	0.208	0.000	0.000	0.000	0.000
98	B	129	ALA	0	0.067	0.032	39.905	0.232	0.232	0.000	0.000	0.000	0.000
99	B	130	TYR	0	-0.026	0.008	39.094	0.273	0.273	0.000	0.000	0.000	0.000
100	B	131	ASP	-1	-0.744	-0.860	38.814	7.925	7.925	0.000	0.000	0.000	0.000
101	B	132	ALA	0	0.013	0.007	36.326	0.184	0.184	0.000	0.000	0.000	0.000
102	B	133	LYS	1	0.895	0.940	34.372	-8.007	-8.007	0.000	0.000	0.000	0.000
103	B	134	ILE	0	0.034	0.024	33.917	0.265	0.265	0.000	0.000	0.000	0.000
104	B	135	GLH	0	-0.010	-0.038	34.764	0.184	0.184	0.000	0.000	0.000	0.000
105	B	136	ILE	0	0.025	0.023	29.302	0.250	0.250	0.000	0.000	0.000	0.000
106	B	137	GLN	0	-0.020	0.001	29.832	0.222	0.222	0.000	0.000	0.000	0.000
107	B	138	THR	0	-0.028	-0.026	30.218	0.237	0.237	0.000	0.000	0.000	0.000
108	B	139	LEU	0	-0.026	-0.014	29.561	0.208	0.208	0.000	0.000	0.000	0.000
109	B	140	THR	0	-0.042	-0.040	25.661	0.338	0.338	0.000	0.000	0.000	0.000
110	B	141	GLY	0	-0.014	-0.013	25.643	0.468	0.468	0.000	0.000	0.000	0.000
111	B	142	LEU	0	-0.017	-0.011	27.093	0.219	0.219	0.000	0.000	0.000	0.000
112	B	143	PHE	0	0.006	-0.003	23.490	0.034	0.034	0.000	0.000	0.000	0.000
113	B	144	LYS	1	0.850	0.921	22.203	-11.641	-11.641	0.000	0.000	0.000	0.000
114	B	145	GLY	0	0.011	0.000	20.592	-0.240	-0.240	0.000	0.000	0.000	0.000
115	B	146	ASP	-1	-0.807	-0.888	21.372	11.171	11.171	0.000	0.000	0.000	0.000
116	B	147	LYS	1	0.801	0.905	24.627	-11.169	-11.169	0.000	0.000	0.000	0.000
117	B	148	CYS	0	-0.002	0.007	23.716	-0.173	-0.173	0.000	0.000	0.000	0.000
118	B	149	HIS	0	0.061	0.012	22.067	0.924	0.924	0.000	0.000	0.000	0.000
119	B	150	SER	0	-0.041	-0.015	21.130	0.372	0.372	0.000	0.000	0.000	0.000
120	B	151	LEU	0	0.000	0.002	19.332	0.155	0.155	0.000	0.000	0.000	0.000
121	B	152	VAL	0	0.002	0.001	16.277	0.719	0.719	0.000	0.000	0.000	0.000
122	B	153	GLY	0	0.013	0.016	13.141	0.116	0.116	0.000	0.000	0.000	0.000
123	B	154	LYS	1	0.792	0.914	13.194	-14.051	-14.051	0.000	0.000	0.000	0.000
124	B	155	PRO	0	0.026	0.001	14.401	-0.395	-0.395	0.000	0.000	0.000	0.000
125	B	156	LYS	1	0.780	0.907	16.511	-17.574	-17.574	0.000	0.000	0.000	0.000
126	B	157	ILE	0	-0.006	0.003	18.593	0.135	0.135	0.000	0.000	0.000	0.000
127	B	158	PHE	0	0.015	-0.007	21.275	-0.688	-0.688	0.000	0.000	0.000	0.000
128	B	159	ILE	0	0.002	-0.002	24.331	0.211	0.211	0.000	0.000	0.000	0.000
129	B	160	ILE	0	-0.021	-0.013	26.704	-0.443	-0.443	0.000	0.000	0.000	0.000
130	B	161	GLN	0	0.014	0.014	29.820	0.006	0.006	0.000	0.000	0.000	0.000
131	B	162	ALA	0	0.023	0.025	32.553	-0.255	-0.255	0.000	0.000	0.000	0.000
132	B	163	CYS	0	-0.007	0.016	34.297	-0.243	-0.243	0.000	0.000	0.000	0.000
133	B	202	ALA	0	0.023	0.021	20.891	-0.206	-0.206	0.000	0.000	0.000	0.000
134	B	203	GLY	0	0.045	0.016	19.473	-0.520	-0.520	0.000	0.000	0.000	0.000
135	B	204	ALA	0	0.055	0.026	14.357	0.350	0.350	0.000	0.000	0.000	0.000
136	B	205	ASP	-1	-0.799	-0.870	12.470	20.342	20.342	0.000	0.000	0.000	0.000
137	B	206	PHE	0	-0.001	0.000	14.845	-0.846	-0.846	0.000	0.000	0.000	0.000
138	B	207	LEU	0	-0.021	-0.009	16.933	0.912	0.912	0.000	0.000	0.000	0.000
139	B	208	MET	0	-0.008	0.022	18.966	-0.594	-0.594	0.000	0.000	0.000	0.000
140	B	209	CYS	0	-0.002	-0.003	22.217	0.525	0.525	0.000	0.000	0.000	0.000
141	B	210	TYR	0	0.035	0.008	24.429	-0.457	-0.457	0.000	0.000	0.000	0.000
142	B	211	SER	0	0.042	-0.001	27.975	0.127	0.127	0.000	0.000	0.000	0.000
143	B	212	VAL	0	-0.081	-0.033	30.896	-0.118	-0.118	0.000	0.000	0.000	0.000
144	B	213	ALA	0	0.046	0.025	28.979	0.184	0.184	0.000	0.000	0.000	0.000
145	B	214	GLU	-1	-0.856	-0.908	29.210	10.383	10.383	0.000	0.000	0.000	0.000
146	B	215	GLY	0	-0.031	-0.025	32.537	-0.187	-0.187	0.000	0.000	0.000	0.000
147	B	216	TYR	0	-0.128	-0.082	31.630	-0.241	-0.241	0.000	0.000	0.000	0.000
148	B	217	TYR	0	-0.023	-0.007	36.823	-0.131	-0.131	0.000	0.000	0.000	0.000
149	B	218	SER	0	-0.001	-0.014	36.642	-0.064	-0.064	0.000	0.000	0.000	0.000
150	B	219	HIS	0	0.029	0.025	39.153	-0.158	-0.158	0.000	0.000	0.000	0.000
151	B	220	ARG	1	0.653	0.775	41.674	-6.505	-6.505	0.000	0.000	0.000	0.000
152	B	221	GLU	-1	-0.752	-0.846	38.560	8.015	8.015	0.000	0.000	0.000	0.000
153	B	222	THR	0	-0.039	-0.033	41.456	-0.257	-0.257	0.000	0.000	0.000	0.000
154	B	223	VAL	0	-0.006	-0.008	42.459	0.103	0.103	0.000	0.000	0.000	0.000
155	B	224	ASN	0	-0.029	-0.021	41.095	-0.101	-0.101	0.000	0.000	0.000	0.000
156	B	225	GLY	0	0.001	0.019	38.355	0.170	0.170	0.000	0.000	0.000	0.000
157	B	226	SER	0	-0.061	-0.058	35.505	-0.004	-0.004	0.000	0.000	0.000	0.000
158	B	227	TRP	0	0.024	-0.012	35.630	0.244	0.244	0.000	0.000	0.000	0.000
159	B	228	TYR	0	0.056	0.036	26.472	0.094	0.094	0.000	0.000	0.000	0.000
160	B	229	ILE	0	0.011	0.012	30.737	0.350	0.350	0.000	0.000	0.000	0.000
161	B	230	GLN	0	0.040	0.019	31.798	0.222	0.222	0.000	0.000	0.000	0.000
162	B	231	ASP	-1	-0.724	-0.827	30.335	9.646	9.646	0.000	0.000	0.000	0.000
163	B	232	LEU	0	0.001	0.006	25.242	0.346	0.346	0.000	0.000	0.000	0.000
164	B	233	CYS	0	-0.042	-0.025	27.486	0.305	0.305	0.000	0.000	0.000	0.000
165	B	234	GLU	-1	-0.874	-0.922	29.820	9.748	9.748	0.000	0.000	0.000	0.000
166	B	235	MET	0	-0.010	-0.008	24.974	0.298	0.298	0.000	0.000	0.000	0.000
167	B	236	LEU	0	0.001	-0.005	23.284	0.386	0.386	0.000	0.000	0.000	0.000
168	B	237	GLY	0	-0.012	-0.011	25.439	0.157	0.157	0.000	0.000	0.000	0.000
169	B	238	LYS	1	0.879	0.957	27.094	-10.627	-10.627	0.000	0.000	0.000	0.000
170	B	239	TYR	0	0.041	-0.007	22.141	-0.137	-0.137	0.000	0.000	0.000	0.000
171	B	240	GLY	0	0.043	0.025	21.278	0.687	0.687	0.000	0.000	0.000	0.000
172	B	241	SER	0	-0.018	0.001	20.236	0.622	0.622	0.000	0.000	0.000	0.000
173	B	242	SER	0	-0.050	-0.033	18.973	0.247	0.247	0.000	0.000	0.000	0.000
174	B	243	LEU	0	-0.027	-0.011	17.394	0.619	0.619	0.000	0.000	0.000	0.000
175	B	244	GLU	-1	-0.790	-0.865	12.329	21.715	21.715	0.000	0.000	0.000	0.000
176	B	245	PHE	0	0.045	0.004	15.349	-1.094	-1.094	0.000	0.000	0.000	0.000
177	B	246	THR	0	-0.022	-0.040	14.987	-0.767	-0.767	0.000	0.000	0.000	0.000
178	B	247	GLU	-1	-0.846	-0.905	16.461	17.154	17.154	0.000	0.000	0.000	0.000
179	B	248	LEU	0	-0.028	-0.012	18.189	-0.972	-0.972	0.000	0.000	0.000	0.000
180	B	249	LEU	0	0.012	-0.004	19.730	-0.817	-0.817	0.000	0.000	0.000	0.000
181	B	250	THR	0	-0.042	-0.028	19.830	-0.622	-0.622	0.000	0.000	0.000	0.000
182	B	251	LEU	0	-0.052	-0.031	22.013	-0.641	-0.641	0.000	0.000	0.000	0.000
183	B	252	VAL	0	-0.020	-0.001	24.675	-0.575	-0.575	0.000	0.000	0.000	0.000
184	B	253	ASN	0	0.027	0.008	23.447	-0.691	-0.691	0.000	0.000	0.000	0.000
185	B	254	ARG	1	0.959	1.005	24.917	-12.354	-12.354	0.000	0.000	0.000	0.000
186	B	255	LYS	1	0.774	0.864	28.581	-10.041	-10.041	0.000	0.000	0.000	0.000
187	B	256	VAL	0	0.023	0.007	30.477	-0.359	-0.359	0.000	0.000	0.000	0.000
188	B	257	SER	0	-0.073	-0.057	30.045	-0.319	-0.319	0.000	0.000	0.000	0.000
189	B	258	GLN	0	-0.029	-0.008	32.070	0.022	0.022	0.000	0.000	0.000	0.000
190	B	259	ARG	1	0.750	0.868	34.594	-9.198	-9.198	0.000	0.000	0.000	0.000
191	B	275	VAL	0	0.005	-0.011	28.843	-0.078	-0.078	0.000	0.000	0.000	0.000
192	B	276	PRO	0	-0.034	0.001	27.691	0.031	0.031	0.000	0.000	0.000	0.000
193	B	277	CYS	0	-0.013	0.002	25.377	0.425	0.425	0.000	0.000	0.000	0.000
194	B	278	PHE	0	-0.006	-0.012	17.905	-0.111	-0.111	0.000	0.000	0.000	0.000
195	B	279	ALA	0	0.031	0.017	20.112	0.260	0.260	0.000	0.000	0.000	0.000
196	B	280	SER	0	0.004	-0.001	14.223	-0.276	-0.276	0.000	0.000	0.000	0.000
197	B	281	MET	0	-0.018	-0.016	14.745	-0.234	-0.234	0.000	0.000	0.000	0.000
198	B	282	LEU	0	-0.043	-0.008	11.895	0.258	0.258	0.000	0.000	0.000	0.000
199	B	283	THR	0	-0.009	-0.010	8.290	1.431	1.431	0.000	0.000	0.000	0.000
200	B	284	LYS	1	0.807	0.902	5.561	-31.806	-31.806	0.000	0.000	0.000	0.000
201	B	285	LYS	1	0.928	0.972	7.175	-37.265	-37.265	0.000	0.000	0.000	0.000
202	B	286	LEU	0	-0.012	-0.019	9.706	-0.111	-0.111	0.000	0.000	0.000	0.000
203	B	287	HIS	0	0.043	0.029	11.812	0.512	0.512	0.000	0.000	0.000	0.000
204	B	288	PHE	0	0.004	-0.006	14.949	0.101	0.101	0.000	0.000	0.000	0.000
205	B	289	PHE	0	0.014	0.011	12.799	-0.571	-0.571	0.000	0.000	0.000	0.000
206	B	290	PRO	0	0.012	0.023	18.366	-0.033	-0.033	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(B:32:ASP)