FMO DATABASE

FMODB ID: V53L1

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	OptHSide
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	-2544977.365424
FMO2-HF: Nuclear repulsion	2460227.793671
FMO2-HF: Total energy	-84749.571753
FMO2-MP2: Total energy	-84991.595311

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.
-94.115	-91.028	0.15	-1.356	-1.879	0.005

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 : -0.881 / q_NPA : -0.950

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	-0.069	-0.040	3.751	-12.653	-10.673	-0.010	-0.877	-1.093	0.004
4	B	35	GLU	-1	-0.806	-0.885	2.781	30.511	31.534	0.160	-0.461	-0.721	0.001
5	B	36	LYS	1	0.919	0.958	4.480	-30.627	-30.543	0.000	-0.018	-0.065	0.000
6	B	37	TYR	0	-0.005	-0.036	8.170	0.764	0.764	0.000	0.000	0.000	0.000
7	B	38	LYS	1	0.822	0.908	7.335	-28.485	-28.485	0.000	0.000	0.000	0.000
8	B	39	MET	0	-0.045	-0.029	12.500	-1.089	-1.089	0.000	0.000	0.000	0.000
9	B	40	ASP	-1	-0.888	-0.929	14.429	17.274	17.274	0.000	0.000	0.000	0.000
10	B	41	HIS	0	-0.043	-0.009	16.163	-0.285	-0.285	0.000	0.000	0.000	0.000
11	B	42	ARG	1	0.832	0.901	20.023	-10.862	-10.862	0.000	0.000	0.000	0.000
12	B	43	ARG	1	0.783	0.842	23.451	-11.195	-11.195	0.000	0.000	0.000	0.000
13	B	44	ARG	1	0.862	0.936	19.079	-13.709	-13.709	0.000	0.000	0.000	0.000
14	B	45	GLY	0	0.051	0.008	21.814	0.513	0.513	0.000	0.000	0.000	0.000
15	B	46	ILE	0	-0.046	-0.015	24.404	-0.349	-0.349	0.000	0.000	0.000	0.000
16	B	47	ALA	0	0.014	0.028	26.298	0.345	0.345	0.000	0.000	0.000	0.000
17	B	48	LEU	0	-0.026	-0.013	27.913	-0.438	-0.438	0.000	0.000	0.000	0.000
18	B	49	ILE	0	0.013	-0.003	30.137	0.168	0.168	0.000	0.000	0.000	0.000
19	B	50	PHE	0	-0.008	-0.002	32.775	-0.304	-0.304	0.000	0.000	0.000	0.000
20	B	51	ASN	0	-0.045	-0.050	34.668	0.139	0.139	0.000	0.000	0.000	0.000
21	B	52	HIS	1	0.799	0.892	37.701	-8.000	-8.000	0.000	0.000	0.000	0.000
22	B	53	GLU	-1	-0.828	-0.899	39.376	7.385	7.385	0.000	0.000	0.000	0.000
23	B	54	ARG	1	0.814	0.877	40.934	-7.677	-7.677	0.000	0.000	0.000	0.000
24	B	55	PHE	0	-0.004	-0.015	44.065	0.101	0.101	0.000	0.000	0.000	0.000
25	B	56	PHE	0	0.014	0.035	44.427	-0.006	-0.006	0.000	0.000	0.000	0.000
26	B	57	TRP	0	0.019	-0.004	46.951	-0.061	-0.061	0.000	0.000	0.000	0.000
27	B	58	HIS	0	0.023	0.017	49.957	0.065	0.065	0.000	0.000	0.000	0.000
28	B	59	LEU	0	0.049	0.043	45.647	0.075	0.075	0.000	0.000	0.000	0.000
29	B	60	THR	0	0.066	0.026	49.145	-0.067	-0.067	0.000	0.000	0.000	0.000
30	B	61	LEU	0	0.033	-0.003	49.021	0.107	0.107	0.000	0.000	0.000	0.000
31	B	62	PRO	0	0.026	0.005	47.048	0.084	0.084	0.000	0.000	0.000	0.000
32	B	63	GLU	-1	-0.703	-0.830	44.147	7.297	7.297	0.000	0.000	0.000	0.000
33	B	64	ARG	1	0.921	0.981	44.136	-6.169	-6.169	0.000	0.000	0.000	0.000
34	B	65	ARG	1	0.940	0.954	42.515	-7.030	-7.030	0.000	0.000	0.000	0.000
35	B	66	GLY	0	0.074	0.045	42.711	0.113	0.113	0.000	0.000	0.000	0.000
36	B	67	THR	0	-0.006	-0.019	39.670	0.250	0.250	0.000	0.000	0.000	0.000
37	B	68	CYS	0	-0.092	-0.036	39.559	0.138	0.138	0.000	0.000	0.000	0.000
38	B	69	ALA	0	-0.022	0.006	39.899	0.105	0.105	0.000	0.000	0.000	0.000
39	B	70	ASP	-1	-0.723	-0.860	35.991	8.734	8.734	0.000	0.000	0.000	0.000
40	B	71	ARG	1	0.887	0.924	35.278	-7.500	-7.500	0.000	0.000	0.000	0.000
41	B	72	ASP	-1	-0.847	-0.912	35.642	7.879	7.879	0.000	0.000	0.000	0.000
42	B	73	ASN	0	-0.052	-0.030	34.376	0.214	0.214	0.000	0.000	0.000	0.000
43	B	74	LEU	0	0.061	0.009	30.164	0.231	0.231	0.000	0.000	0.000	0.000
44	B	75	THR	0	-0.022	-0.020	31.023	0.315	0.315	0.000	0.000	0.000	0.000
45	B	76	ARG	1	0.940	0.989	32.157	-8.253	-8.253	0.000	0.000	0.000	0.000
46	B	77	ARG	1	0.919	0.971	28.725	-9.537	-9.537	0.000	0.000	0.000	0.000
47	B	78	PHE	0	0.026	0.003	24.230	0.329	0.329	0.000	0.000	0.000	0.000
48	B	79	SER	0	-0.001	-0.015	27.324	0.236	0.236	0.000	0.000	0.000	0.000
49	B	80	ASP	-1	-0.950	-0.957	28.610	9.829	9.829	0.000	0.000	0.000	0.000
50	B	81	LEU	0	-0.052	-0.022	23.010	0.305	0.305	0.000	0.000	0.000	0.000
51	B	82	GLY	0	-0.013	-0.013	23.777	0.503	0.503	0.000	0.000	0.000	0.000
52	B	83	PHE	0	-0.033	-0.030	21.618	0.118	0.118	0.000	0.000	0.000	0.000
53	B	84	GLU	-1	-0.823	-0.889	26.927	9.577	9.577	0.000	0.000	0.000	0.000
54	B	85	VAL	0	-0.026	-0.024	29.950	0.062	0.062	0.000	0.000	0.000	0.000
55	B	86	LYS	1	0.843	0.922	31.447	-9.668	-9.668	0.000	0.000	0.000	0.000
56	B	87	CYS	0	-0.017	0.011	33.674	0.139	0.139	0.000	0.000	0.000	0.000
57	B	88	PHE	0	-0.004	-0.015	34.440	-0.233	-0.233	0.000	0.000	0.000	0.000
58	B	89	ASN	0	0.053	0.019	37.894	0.116	0.116	0.000	0.000	0.000	0.000
59	B	90	ASP	-1	-0.690	-0.791	39.893	7.594	7.594	0.000	0.000	0.000	0.000
60	B	91	LEU	0	-0.025	-0.008	41.548	-0.126	-0.126	0.000	0.000	0.000	0.000
61	B	92	LYS	1	0.832	0.919	43.203	-7.099	-7.099	0.000	0.000	0.000	0.000
62	B	93	ALA	0	0.029	0.012	43.431	0.158	0.158	0.000	0.000	0.000	0.000
63	B	94	GLU	-1	-0.882	-0.934	44.049	6.788	6.788	0.000	0.000	0.000	0.000
64	B	95	GLU	-1	-0.784	-0.894	42.307	7.242	7.242	0.000	0.000	0.000	0.000
65	B	96	LEU	0	-0.029	-0.009	37.592	0.187	0.187	0.000	0.000	0.000	0.000
66	B	97	LEU	0	0.025	0.018	38.710	0.261	0.261	0.000	0.000	0.000	0.000
67	B	98	LEU	0	0.080	0.033	38.715	0.228	0.228	0.000	0.000	0.000	0.000
68	B	99	LYS	1	0.894	0.944	37.156	-7.497	-7.497	0.000	0.000	0.000	0.000
69	B	100	ILE	0	-0.046	-0.020	33.681	0.277	0.277	0.000	0.000	0.000	0.000
70	B	101	HIS	0	0.017	0.003	33.778	0.363	0.363	0.000	0.000	0.000	0.000
71	B	102	GLU	-1	-0.939	-0.960	34.480	8.771	8.771	0.000	0.000	0.000	0.000
72	B	103	VAL	0	-0.050	-0.032	29.605	0.289	0.289	0.000	0.000	0.000	0.000
73	B	104	SER	0	-0.071	-0.039	29.516	0.337	0.337	0.000	0.000	0.000	0.000
74	B	105	THR	0	-0.020	-0.015	29.231	0.289	0.289	0.000	0.000	0.000	0.000
75	B	106	VAL	0	0.011	0.035	29.154	0.175	0.175	0.000	0.000	0.000	0.000
76	B	107	SER	0	0.020	0.009	27.143	0.537	0.537	0.000	0.000	0.000	0.000
77	B	108	HIS	1	0.858	0.899	23.544	-11.385	-11.385	0.000	0.000	0.000	0.000
78	B	109	ALA	0	0.054	0.023	22.287	0.532	0.532	0.000	0.000	0.000	0.000
79	B	110	ASP	-1	-0.794	-0.847	21.820	11.580	11.580	0.000	0.000	0.000	0.000
80	B	111	ALA	0	-0.004	-0.008	22.097	-0.111	-0.111	0.000	0.000	0.000	0.000
81	B	112	ASP	-1	-0.693	-0.831	17.760	15.385	15.385	0.000	0.000	0.000	0.000
82	B	113	CYS	0	-0.076	-0.039	17.784	0.726	0.726	0.000	0.000	0.000	0.000
83	B	114	PHE	0	-0.017	-0.009	19.831	-0.771	-0.771	0.000	0.000	0.000	0.000
84	B	115	VAL	0	0.029	0.027	22.163	0.435	0.435	0.000	0.000	0.000	0.000
85	B	116	CYS	0	-0.050	-0.011	24.592	-0.587	-0.587	0.000	0.000	0.000	0.000
86	B	117	VAL	0	0.022	0.001	27.370	0.215	0.215	0.000	0.000	0.000	0.000
87	B	118	PHE	0	0.002	0.004	29.812	-0.374	-0.374	0.000	0.000	0.000	0.000
88	B	119	LEU	0	0.015	-0.001	32.340	0.069	0.069	0.000	0.000	0.000	0.000
89	B	120	SER	0	-0.080	-0.070	35.319	-0.228	-0.228	0.000	0.000	0.000	0.000
90	B	121	HIS	1	0.793	0.870	38.208	-7.407	-7.407	0.000	0.000	0.000	0.000
91	B	122	GLY	0	0.027	0.012	40.775	0.110	0.110	0.000	0.000	0.000	0.000
92	B	123	GLU	-1	-0.861	-0.906	42.349	6.466	6.466	0.000	0.000	0.000	0.000
93	B	124	GLY	0	-0.014	-0.010	43.321	-0.019	-0.019	0.000	0.000	0.000	0.000
94	B	125	ASN	0	-0.003	-0.004	44.245	0.022	0.022	0.000	0.000	0.000	0.000
95	B	126	HIS	0	0.102	0.025	44.761	0.251	0.251	0.000	0.000	0.000	0.000
96	B	127	ILE	0	0.007	0.012	44.024	0.164	0.164	0.000	0.000	0.000	0.000
97	B	128	TYR	0	-0.019	-0.016	40.761	0.194	0.194	0.000	0.000	0.000	0.000
98	B	129	ALA	0	0.059	0.023	40.332	0.213	0.213	0.000	0.000	0.000	0.000
99	B	130	TYR	0	-0.049	-0.030	39.209	0.280	0.280	0.000	0.000	0.000	0.000
100	B	131	ASP	-1	-0.753	-0.855	39.389	7.826	7.826	0.000	0.000	0.000	0.000
101	B	132	ALA	0	0.021	0.015	36.598	0.182	0.182	0.000	0.000	0.000	0.000
102	B	133	LYS	1	0.948	0.978	34.719	-7.901	-7.901	0.000	0.000	0.000	0.000
103	B	134	ILE	0	0.015	0.016	34.300	0.262	0.262	0.000	0.000	0.000	0.000
104	B	135	GLH	0	-0.017	-0.056	35.107	0.192	0.192	0.000	0.000	0.000	0.000
105	B	136	ILE	0	0.009	0.014	29.778	0.228	0.228	0.000	0.000	0.000	0.000
106	B	137	GLN	0	-0.014	0.005	30.340	0.243	0.243	0.000	0.000	0.000	0.000
107	B	138	THR	0	-0.012	-0.008	30.363	0.259	0.259	0.000	0.000	0.000	0.000
108	B	139	LEU	0	-0.012	-0.004	30.094	0.223	0.223	0.000	0.000	0.000	0.000
109	B	140	THR	0	-0.042	-0.034	25.990	0.321	0.321	0.000	0.000	0.000	0.000
110	B	141	GLY	0	-0.010	-0.009	26.150	0.442	0.442	0.000	0.000	0.000	0.000
111	B	142	LEU	0	-0.039	-0.020	27.606	0.165	0.165	0.000	0.000	0.000	0.000
112	B	143	PHE	0	0.016	-0.008	23.747	0.063	0.063	0.000	0.000	0.000	0.000
113	B	144	LYS	1	0.889	0.951	22.606	-11.484	-11.484	0.000	0.000	0.000	0.000
114	B	145	GLY	0	0.011	0.000	20.735	-0.248	-0.248	0.000	0.000	0.000	0.000
115	B	146	ASP	-1	-0.839	-0.907	21.587	10.883	10.883	0.000	0.000	0.000	0.000
116	B	147	LYS	1	0.793	0.890	24.677	-10.855	-10.855	0.000	0.000	0.000	0.000
117	B	148	CYS	0	-0.018	0.005	23.936	-0.215	-0.215	0.000	0.000	0.000	0.000
118	B	149	HIS	0	0.095	0.031	22.273	0.904	0.904	0.000	0.000	0.000	0.000
119	B	150	SER	0	-0.046	-0.013	21.242	0.367	0.367	0.000	0.000	0.000	0.000
120	B	151	LEU	0	0.027	0.007	20.029	0.294	0.294	0.000	0.000	0.000	0.000
121	B	152	VAL	0	0.001	0.019	16.767	0.775	0.775	0.000	0.000	0.000	0.000
122	B	153	GLY	0	-0.004	0.009	13.745	0.094	0.094	0.000	0.000	0.000	0.000
123	B	154	LYS	1	0.799	0.920	13.545	-13.817	-13.817	0.000	0.000	0.000	0.000
124	B	155	PRO	0	0.023	0.011	14.503	-0.446	-0.446	0.000	0.000	0.000	0.000
125	B	156	LYS	1	0.815	0.928	16.781	-17.068	-17.068	0.000	0.000	0.000	0.000
126	B	157	ILE	0	-0.007	-0.004	19.116	0.250	0.250	0.000	0.000	0.000	0.000
127	B	158	PHE	0	0.015	-0.004	21.616	-0.680	-0.680	0.000	0.000	0.000	0.000
128	B	159	ILE	0	0.008	-0.003	24.697	0.219	0.219	0.000	0.000	0.000	0.000
129	B	160	ILE	0	-0.001	-0.009	26.928	-0.449	-0.449	0.000	0.000	0.000	0.000
130	B	161	GLN	0	0.019	0.017	29.848	0.025	0.025	0.000	0.000	0.000	0.000
131	B	162	ALA	0	0.005	0.015	32.976	-0.230	-0.230	0.000	0.000	0.000	0.000
132	B	163	CYS	0	0.010	0.022	34.688	-0.265	-0.265	0.000	0.000	0.000	0.000
133	B	202	ALA	0	-0.001	-0.006	20.891	-0.173	-0.173	0.000	0.000	0.000	0.000
134	B	203	GLY	0	0.054	0.022	19.996	-0.622	-0.622	0.000	0.000	0.000	0.000
135	B	204	ALA	0	0.045	0.024	14.518	0.285	0.285	0.000	0.000	0.000	0.000
136	B	205	ASP	-1	-0.823	-0.891	12.531	20.757	20.757	0.000	0.000	0.000	0.000
137	B	206	PHE	0	-0.018	-0.001	15.199	-0.812	-0.812	0.000	0.000	0.000	0.000
138	B	207	LEU	0	-0.014	-0.006	17.420	0.719	0.719	0.000	0.000	0.000	0.000
139	B	208	MET	0	-0.029	0.003	19.365	-0.593	-0.593	0.000	0.000	0.000	0.000
140	B	209	CYS	0	0.002	0.007	22.834	0.410	0.410	0.000	0.000	0.000	0.000
141	B	210	TYR	0	0.027	0.005	24.734	-0.433	-0.433	0.000	0.000	0.000	0.000
142	B	211	SER	0	0.051	0.003	28.157	0.062	0.062	0.000	0.000	0.000	0.000
143	B	212	VAL	0	-0.080	-0.037	31.156	-0.081	-0.081	0.000	0.000	0.000	0.000
144	B	213	ALA	0	0.020	0.023	29.481	0.128	0.128	0.000	0.000	0.000	0.000
145	B	214	GLU	-1	-0.834	-0.892	29.653	10.240	10.240	0.000	0.000	0.000	0.000
146	B	215	GLY	0	-0.034	-0.029	32.906	-0.117	-0.117	0.000	0.000	0.000	0.000
147	B	216	TYR	0	-0.150	-0.098	32.135	-0.282	-0.282	0.000	0.000	0.000	0.000
148	B	217	TYR	0	-0.009	-0.002	37.394	-0.121	-0.121	0.000	0.000	0.000	0.000
149	B	218	SER	0	0.008	-0.003	37.312	-0.049	-0.049	0.000	0.000	0.000	0.000
150	B	219	HIS	0	0.035	0.031	39.713	-0.151	-0.151	0.000	0.000	0.000	0.000
151	B	220	ARG	1	0.680	0.801	42.262	-6.461	-6.461	0.000	0.000	0.000	0.000
152	B	221	GLU	-1	-0.784	-0.875	39.362	7.890	7.890	0.000	0.000	0.000	0.000
153	B	222	THR	0	-0.014	-0.021	41.886	-0.267	-0.267	0.000	0.000	0.000	0.000
154	B	223	VAL	0	0.000	-0.002	43.405	0.057	0.057	0.000	0.000	0.000	0.000
155	B	224	ASN	0	-0.035	-0.028	41.453	-0.124	-0.124	0.000	0.000	0.000	0.000
156	B	225	GLY	0	0.013	0.028	39.060	0.183	0.183	0.000	0.000	0.000	0.000
157	B	226	SER	0	-0.062	-0.044	36.208	-0.028	-0.028	0.000	0.000	0.000	0.000
158	B	227	TRP	0	0.036	-0.001	35.956	0.215	0.215	0.000	0.000	0.000	0.000
159	B	228	TYR	0	0.068	0.042	26.962	0.087	0.087	0.000	0.000	0.000	0.000
160	B	229	ILE	0	0.011	0.010	31.364	0.348	0.348	0.000	0.000	0.000	0.000
161	B	230	GLN	0	0.027	0.013	32.638	0.197	0.197	0.000	0.000	0.000	0.000
162	B	231	ASP	-1	-0.748	-0.850	31.063	9.478	9.478	0.000	0.000	0.000	0.000
163	B	232	LEU	0	-0.003	0.010	25.911	0.287	0.287	0.000	0.000	0.000	0.000
164	B	233	CYS	0	-0.032	-0.017	28.063	0.321	0.321	0.000	0.000	0.000	0.000
165	B	234	GLU	-1	-0.895	-0.936	30.042	9.634	9.634	0.000	0.000	0.000	0.000
166	B	235	MET	0	-0.016	-0.019	25.782	0.239	0.239	0.000	0.000	0.000	0.000
167	B	236	LEU	0	0.006	0.010	24.041	0.322	0.322	0.000	0.000	0.000	0.000
168	B	237	GLY	0	-0.025	-0.018	25.993	0.171	0.171	0.000	0.000	0.000	0.000
169	B	238	LYS	1	0.885	0.962	27.479	-10.344	-10.344	0.000	0.000	0.000	0.000
170	B	239	TYR	0	0.025	-0.021	22.732	-0.125	-0.125	0.000	0.000	0.000	0.000
171	B	240	GLY	0	0.031	0.025	21.828	0.652	0.652	0.000	0.000	0.000	0.000
172	B	241	SER	0	-0.007	-0.002	20.750	0.598	0.598	0.000	0.000	0.000	0.000
173	B	242	SER	0	-0.047	-0.027	19.244	0.440	0.440	0.000	0.000	0.000	0.000
174	B	243	LEU	0	-0.007	-0.007	17.671	0.733	0.733	0.000	0.000	0.000	0.000
175	B	244	GLU	-1	-0.780	-0.847	12.664	20.880	20.880	0.000	0.000	0.000	0.000
176	B	245	PHE	0	0.063	0.005	15.642	-0.906	-0.906	0.000	0.000	0.000	0.000
177	B	246	THR	0	-0.022	-0.039	15.462	-0.785	-0.785	0.000	0.000	0.000	0.000
178	B	247	GLU	-1	-0.892	-0.941	16.608	16.858	16.858	0.000	0.000	0.000	0.000
179	B	248	LEU	0	-0.043	-0.020	18.463	-0.943	-0.943	0.000	0.000	0.000	0.000
180	B	249	LEU	0	-0.010	-0.014	19.988	-0.802	-0.802	0.000	0.000	0.000	0.000
181	B	250	THR	0	-0.004	-0.007	20.234	-0.675	-0.675	0.000	0.000	0.000	0.000
182	B	251	LEU	0	-0.039	-0.024	22.628	-0.626	-0.626	0.000	0.000	0.000	0.000
183	B	252	VAL	0	-0.017	-0.001	25.137	-0.597	-0.597	0.000	0.000	0.000	0.000
184	B	253	ASN	0	0.029	0.012	23.896	-0.657	-0.657	0.000	0.000	0.000	0.000
185	B	254	ARG	1	0.943	0.998	25.133	-12.264	-12.264	0.000	0.000	0.000	0.000
186	B	255	LYS	1	0.798	0.875	29.098	-9.995	-9.995	0.000	0.000	0.000	0.000
187	B	256	VAL	0	0.025	0.012	30.883	-0.354	-0.354	0.000	0.000	0.000	0.000
188	B	257	SER	0	-0.096	-0.058	30.587	-0.323	-0.323	0.000	0.000	0.000	0.000
189	B	258	GLN	0	-0.029	-0.010	32.823	-0.061	-0.061	0.000	0.000	0.000	0.000
190	B	259	ARG	1	0.769	0.876	35.292	-9.041	-9.041	0.000	0.000	0.000	0.000
191	B	275	VAL	0	-0.012	-0.022	29.260	-0.060	-0.060	0.000	0.000	0.000	0.000
192	B	276	PRO	0	-0.008	0.014	27.912	0.022	0.022	0.000	0.000	0.000	0.000
193	B	277	CYS	0	-0.017	-0.002	25.449	0.398	0.398	0.000	0.000	0.000	0.000
194	B	278	PHE	0	0.001	-0.010	18.176	-0.129	-0.129	0.000	0.000	0.000	0.000
195	B	279	ALA	0	0.028	0.026	20.671	0.380	0.380	0.000	0.000	0.000	0.000
196	B	280	SER	0	0.009	-0.007	14.848	-0.202	-0.202	0.000	0.000	0.000	0.000
197	B	281	MET	0	-0.001	-0.007	15.176	-0.098	-0.098	0.000	0.000	0.000	0.000
198	B	282	LEU	0	-0.025	0.002	12.545	0.330	0.330	0.000	0.000	0.000	0.000
199	B	283	THR	0	-0.018	-0.016	8.504	1.182	1.182	0.000	0.000	0.000	0.000
200	B	284	LYS	1	0.809	0.909	5.944	-29.762	-29.762	0.000	0.000	0.000	0.000
201	B	285	LYS	1	0.909	0.964	7.655	-34.411	-34.411	0.000	0.000	0.000	0.000
202	B	286	LEU	0	0.006	-0.011	10.339	-0.162	-0.162	0.000	0.000	0.000	0.000
203	B	287	HIS	0	0.031	0.030	12.185	0.609	0.609	0.000	0.000	0.000	0.000
204	B	288	PHE	0	0.013	-0.007	15.279	-0.012	-0.012	0.000	0.000	0.000	0.000
205	B	289	PHE	0	0.012	0.012	13.417	-0.615	-0.615	0.000	0.000	0.000	0.000
206	B	290	PRO	0	0.037	0.029	18.953	0.119	0.119	0.000	0.000	0.000	0.000

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