FMO DATABASE

FMODB ID: YZ582

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

Total energy (hartree)

FMO2-HF: Electronic energy	-2544411.23033
FMO2-HF: Nuclear repulsion	2459662.940895
FMO2-HF: Total energy	-84748.289434
FMO2-MP2: Total energy	-84990.320566

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.
-82.172	-79.028	0.126	-1.335	-1.935	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 : -0.851 / q_NPA : -0.937

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	-0.079	-0.057	3.745	-12.432	-10.546	-0.010	-0.860	-1.017	0.004
4	B	35	GLU	-1	-0.844	-0.913	2.832	34.138	35.323	0.136	-0.459	-0.861	0.001
5	B	36	LYS	1	0.898	0.955	4.460	-29.176	-29.103	0.000	-0.016	-0.057	0.000
6	B	37	TYR	0	0.005	-0.013	8.150	1.002	1.002	0.000	0.000	0.000	0.000
7	B	38	LYS	1	0.809	0.894	6.829	-29.010	-29.010	0.000	0.000	0.000	0.000
8	B	39	MET	0	-0.041	-0.032	12.484	-1.086	-1.086	0.000	0.000	0.000	0.000
9	B	40	ASP	-1	-0.926	-0.940	15.380	16.679	16.679	0.000	0.000	0.000	0.000
10	B	41	HIS	0	-0.026	0.012	15.904	-0.303	-0.303	0.000	0.000	0.000	0.000
11	B	42	ARG	1	0.846	0.903	20.010	-10.899	-10.899	0.000	0.000	0.000	0.000
12	B	43	ARG	1	0.804	0.865	23.393	-11.221	-11.221	0.000	0.000	0.000	0.000
13	B	44	ARG	1	0.874	0.965	19.061	-13.248	-13.248	0.000	0.000	0.000	0.000
14	B	45	GLY	0	0.049	0.004	21.793	0.495	0.495	0.000	0.000	0.000	0.000
15	B	46	ILE	0	-0.038	-0.009	24.383	-0.325	-0.325	0.000	0.000	0.000	0.000
16	B	47	ALA	0	0.000	0.023	26.344	0.327	0.327	0.000	0.000	0.000	0.000
17	B	48	LEU	0	-0.027	-0.014	27.889	-0.432	-0.432	0.000	0.000	0.000	0.000
18	B	49	ILE	0	0.007	0.002	30.158	0.163	0.163	0.000	0.000	0.000	0.000
19	B	50	PHE	0	-0.024	-0.014	32.792	-0.301	-0.301	0.000	0.000	0.000	0.000
20	B	51	ASN	0	-0.040	-0.045	34.671	0.139	0.139	0.000	0.000	0.000	0.000
21	B	52	HIS	1	0.781	0.892	37.654	-7.909	-7.909	0.000	0.000	0.000	0.000
22	B	53	GLU	-1	-0.870	-0.939	39.340	7.201	7.201	0.000	0.000	0.000	0.000
23	B	54	ARG	1	0.831	0.902	41.241	-7.530	-7.530	0.000	0.000	0.000	0.000
24	B	55	PHE	0	-0.009	-0.017	43.989	0.092	0.092	0.000	0.000	0.000	0.000
25	B	56	PHE	0	-0.001	0.036	44.847	-0.006	-0.006	0.000	0.000	0.000	0.000
26	B	57	TRP	0	0.028	-0.002	46.883	-0.057	-0.057	0.000	0.000	0.000	0.000
27	B	58	HIS	0	0.016	0.017	49.872	0.070	0.070	0.000	0.000	0.000	0.000
28	B	59	LEU	0	0.054	0.037	45.596	0.073	0.073	0.000	0.000	0.000	0.000
29	B	60	THR	0	0.049	0.016	48.852	-0.064	-0.064	0.000	0.000	0.000	0.000
30	B	61	LEU	0	0.039	-0.002	48.946	0.101	0.101	0.000	0.000	0.000	0.000
31	B	62	PRO	0	0.015	0.001	46.910	0.081	0.081	0.000	0.000	0.000	0.000
32	B	63	GLU	-1	-0.730	-0.843	44.241	7.178	7.178	0.000	0.000	0.000	0.000
33	B	64	ARG	1	0.943	0.978	44.070	-6.106	-6.106	0.000	0.000	0.000	0.000
34	B	65	ARG	1	0.940	0.957	42.512	-6.946	-6.946	0.000	0.000	0.000	0.000
35	B	66	GLY	0	0.071	0.040	42.672	0.110	0.110	0.000	0.000	0.000	0.000
36	B	67	THR	0	0.021	0.010	39.599	0.221	0.221	0.000	0.000	0.000	0.000
37	B	68	CYS	0	-0.106	-0.055	39.523	0.132	0.132	0.000	0.000	0.000	0.000
38	B	69	ALA	0	-0.009	0.011	39.876	0.102	0.102	0.000	0.000	0.000	0.000
39	B	70	ASP	-1	-0.764	-0.887	35.836	8.497	8.497	0.000	0.000	0.000	0.000
40	B	71	ARG	1	0.955	0.981	35.254	-7.444	-7.444	0.000	0.000	0.000	0.000
41	B	72	ASP	-1	-0.909	-0.945	35.619	7.805	7.805	0.000	0.000	0.000	0.000
42	B	73	ASN	0	-0.066	-0.036	34.646	0.193	0.193	0.000	0.000	0.000	0.000
43	B	74	LEU	0	0.048	-0.008	30.145	0.234	0.234	0.000	0.000	0.000	0.000
44	B	75	THR	0	-0.032	-0.034	31.001	0.305	0.305	0.000	0.000	0.000	0.000
45	B	76	ARG	1	0.948	0.979	32.137	-8.123	-8.123	0.000	0.000	0.000	0.000
46	B	77	ARG	1	0.936	0.972	28.739	-9.325	-9.325	0.000	0.000	0.000	0.000
47	B	78	PHE	0	0.028	0.004	24.406	0.323	0.323	0.000	0.000	0.000	0.000
48	B	79	SER	0	0.010	0.006	27.304	0.250	0.250	0.000	0.000	0.000	0.000
49	B	80	ASP	-1	-0.938	-0.947	28.631	9.725	9.725	0.000	0.000	0.000	0.000
50	B	81	LEU	0	-0.044	-0.015	22.863	0.308	0.308	0.000	0.000	0.000	0.000
51	B	82	GLY	0	0.010	-0.001	23.759	0.547	0.547	0.000	0.000	0.000	0.000
52	B	83	PHE	0	-0.041	-0.031	21.827	0.139	0.139	0.000	0.000	0.000	0.000
53	B	84	GLU	-1	-0.875	-0.923	26.907	9.691	9.691	0.000	0.000	0.000	0.000
54	B	85	VAL	0	-0.018	-0.020	29.930	0.039	0.039	0.000	0.000	0.000	0.000
55	B	86	LYS	1	0.910	0.965	31.644	-9.352	-9.352	0.000	0.000	0.000	0.000
56	B	87	CYS	0	0.016	0.021	33.730	0.161	0.161	0.000	0.000	0.000	0.000
57	B	88	PHE	0	-0.011	-0.018	34.078	-0.219	-0.219	0.000	0.000	0.000	0.000
58	B	89	ASN	0	0.063	0.027	37.914	0.149	0.149	0.000	0.000	0.000	0.000
59	B	90	ASP	-1	-0.673	-0.792	40.031	7.527	7.527	0.000	0.000	0.000	0.000
60	B	91	LEU	0	-0.033	-0.015	41.556	-0.121	-0.121	0.000	0.000	0.000	0.000
61	B	92	LYS	1	0.825	0.922	43.193	-7.043	-7.043	0.000	0.000	0.000	0.000
62	B	93	ALA	0	0.029	0.006	43.475	0.155	0.155	0.000	0.000	0.000	0.000
63	B	94	GLU	-1	-0.885	-0.932	44.100	6.740	6.740	0.000	0.000	0.000	0.000
64	B	95	GLU	-1	-0.776	-0.892	42.379	7.174	7.174	0.000	0.000	0.000	0.000
65	B	96	LEU	0	-0.030	-0.015	37.646	0.184	0.184	0.000	0.000	0.000	0.000
66	B	97	LEU	0	0.031	0.023	38.776	0.255	0.255	0.000	0.000	0.000	0.000
67	B	98	LEU	0	0.085	0.033	38.803	0.225	0.225	0.000	0.000	0.000	0.000
68	B	99	LYS	1	0.890	0.946	37.246	-7.424	-7.424	0.000	0.000	0.000	0.000
69	B	100	ILE	0	-0.043	-0.022	33.981	0.272	0.272	0.000	0.000	0.000	0.000
70	B	101	HIS	0	0.018	0.003	33.870	0.413	0.413	0.000	0.000	0.000	0.000
71	B	102	GLU	-1	-0.935	-0.950	34.603	8.697	8.697	0.000	0.000	0.000	0.000
72	B	103	VAL	0	-0.050	-0.034	29.679	0.287	0.287	0.000	0.000	0.000	0.000
73	B	104	SER	0	-0.085	-0.046	29.626	0.338	0.338	0.000	0.000	0.000	0.000
74	B	105	THR	0	-0.022	-0.020	29.363	0.292	0.292	0.000	0.000	0.000	0.000
75	B	106	VAL	0	0.001	0.030	29.226	0.167	0.167	0.000	0.000	0.000	0.000
76	B	107	SER	0	0.000	-0.006	27.415	0.512	0.512	0.000	0.000	0.000	0.000
77	B	108	HIS	1	0.911	0.933	23.553	-11.246	-11.246	0.000	0.000	0.000	0.000
78	B	109	ALA	0	0.053	0.025	22.423	0.543	0.543	0.000	0.000	0.000	0.000
79	B	110	ASP	-1	-0.817	-0.873	21.803	11.563	11.563	0.000	0.000	0.000	0.000
80	B	111	ALA	0	-0.023	-0.018	22.078	-0.111	-0.111	0.000	0.000	0.000	0.000
81	B	112	ASP	-1	-0.734	-0.861	17.689	15.182	15.182	0.000	0.000	0.000	0.000
82	B	113	CYS	0	-0.069	-0.031	17.762	0.657	0.657	0.000	0.000	0.000	0.000
83	B	114	PHE	0	-0.008	-0.007	19.873	-0.739	-0.739	0.000	0.000	0.000	0.000
84	B	115	VAL	0	0.024	0.024	22.207	0.405	0.405	0.000	0.000	0.000	0.000
85	B	116	CYS	0	-0.042	-0.010	24.626	-0.592	-0.592	0.000	0.000	0.000	0.000
86	B	117	VAL	0	0.012	0.002	27.349	0.206	0.206	0.000	0.000	0.000	0.000
87	B	118	PHE	0	-0.009	-0.003	29.790	-0.346	-0.346	0.000	0.000	0.000	0.000
88	B	119	LEU	0	0.035	0.006	32.297	0.066	0.066	0.000	0.000	0.000	0.000
89	B	120	SER	0	-0.068	-0.061	35.264	-0.215	-0.215	0.000	0.000	0.000	0.000
90	B	121	HIS	1	0.833	0.908	38.133	-7.285	-7.285	0.000	0.000	0.000	0.000
91	B	122	GLY	0	0.034	0.012	40.665	0.105	0.105	0.000	0.000	0.000	0.000
92	B	123	GLU	-1	-0.902	-0.950	42.225	6.399	6.399	0.000	0.000	0.000	0.000
93	B	124	GLY	0	-0.015	-0.016	43.173	-0.025	-0.025	0.000	0.000	0.000	0.000
94	B	125	ASN	0	0.012	0.017	44.131	0.057	0.057	0.000	0.000	0.000	0.000
95	B	126	HIS	0	0.110	0.023	44.633	0.250	0.250	0.000	0.000	0.000	0.000
96	B	127	ILE	0	0.008	0.012	43.919	0.159	0.159	0.000	0.000	0.000	0.000
97	B	128	TYR	0	-0.036	-0.025	41.007	0.195	0.195	0.000	0.000	0.000	0.000
98	B	129	ALA	0	0.053	0.020	40.229	0.204	0.204	0.000	0.000	0.000	0.000
99	B	130	TYR	0	-0.065	-0.040	39.110	0.297	0.297	0.000	0.000	0.000	0.000
100	B	131	ASP	-1	-0.761	-0.869	39.309	7.709	7.709	0.000	0.000	0.000	0.000
101	B	132	ALA	0	0.015	0.012	36.459	0.179	0.179	0.000	0.000	0.000	0.000
102	B	133	LYS	1	0.964	0.982	34.631	-7.749	-7.749	0.000	0.000	0.000	0.000
103	B	134	ILE	0	0.018	0.017	34.231	0.264	0.264	0.000	0.000	0.000	0.000
104	B	135	GLH	0	-0.011	-0.051	35.073	0.230	0.230	0.000	0.000	0.000	0.000
105	B	136	ILE	0	0.033	0.024	29.576	0.218	0.218	0.000	0.000	0.000	0.000
106	B	137	GLN	0	-0.017	0.030	30.306	0.287	0.287	0.000	0.000	0.000	0.000
107	B	138	THR	0	-0.036	-0.015	30.344	0.246	0.246	0.000	0.000	0.000	0.000
108	B	139	LEU	0	0.000	-0.002	29.982	0.225	0.225	0.000	0.000	0.000	0.000
109	B	140	THR	0	-0.043	-0.060	25.971	0.266	0.266	0.000	0.000	0.000	0.000
110	B	141	GLY	0	-0.028	-0.013	26.162	0.428	0.428	0.000	0.000	0.000	0.000
111	B	142	LEU	0	-0.030	-0.021	27.646	0.171	0.171	0.000	0.000	0.000	0.000
112	B	143	PHE	0	0.025	0.000	23.714	0.074	0.074	0.000	0.000	0.000	0.000
113	B	144	LYS	1	0.897	0.957	22.664	-11.308	-11.308	0.000	0.000	0.000	0.000
114	B	145	GLY	0	0.002	-0.006	20.826	-0.233	-0.233	0.000	0.000	0.000	0.000
115	B	146	ASP	-1	-0.902	-0.960	21.678	10.809	10.809	0.000	0.000	0.000	0.000
116	B	147	LYS	1	0.852	0.947	24.768	-10.466	-10.466	0.000	0.000	0.000	0.000
117	B	148	CYS	0	-0.017	0.003	23.882	-0.241	-0.241	0.000	0.000	0.000	0.000
118	B	149	HIS	0	0.103	0.032	22.445	0.930	0.930	0.000	0.000	0.000	0.000
119	B	150	SER	0	-0.040	-0.012	21.430	0.430	0.430	0.000	0.000	0.000	0.000
120	B	151	LEU	0	0.015	-0.004	20.179	0.330	0.330	0.000	0.000	0.000	0.000
121	B	152	VAL	0	0.011	0.023	16.813	0.709	0.709	0.000	0.000	0.000	0.000
122	B	153	GLY	0	-0.015	0.002	13.880	0.134	0.134	0.000	0.000	0.000	0.000
123	B	154	LYS	1	0.770	0.891	13.692	-13.585	-13.585	0.000	0.000	0.000	0.000
124	B	155	PRO	0	0.020	0.006	14.650	-0.409	-0.409	0.000	0.000	0.000	0.000
125	B	156	LYS	1	0.864	0.952	16.836	-16.321	-16.321	0.000	0.000	0.000	0.000
126	B	157	ILE	0	0.002	-0.002	18.953	0.212	0.212	0.000	0.000	0.000	0.000
127	B	158	PHE	0	0.005	-0.009	21.601	-0.624	-0.624	0.000	0.000	0.000	0.000
128	B	159	ILE	0	0.011	0.002	24.668	0.211	0.211	0.000	0.000	0.000	0.000
129	B	160	ILE	0	0.012	-0.001	26.861	-0.428	-0.428	0.000	0.000	0.000	0.000
130	B	161	GLN	0	-0.002	-0.007	29.760	0.037	0.037	0.000	0.000	0.000	0.000
131	B	162	ALA	0	0.009	0.025	32.876	-0.219	-0.219	0.000	0.000	0.000	0.000
132	B	163	CYS	0	-0.001	0.011	34.563	-0.238	-0.238	0.000	0.000	0.000	0.000
133	B	202	ALA	0	0.043	0.027	20.862	-0.072	-0.072	0.000	0.000	0.000	0.000
134	B	203	GLY	0	-0.010	-0.029	19.964	-0.586	-0.586	0.000	0.000	0.000	0.000
135	B	204	ALA	0	0.052	0.026	14.490	0.217	0.217	0.000	0.000	0.000	0.000
136	B	205	ASP	-1	-0.836	-0.917	12.712	20.371	20.371	0.000	0.000	0.000	0.000
137	B	206	PHE	0	-0.038	0.003	15.196	-0.754	-0.754	0.000	0.000	0.000	0.000
138	B	207	LEU	0	-0.012	-0.003	17.474	0.670	0.670	0.000	0.000	0.000	0.000
139	B	208	MET	0	-0.039	-0.008	19.285	-0.592	-0.592	0.000	0.000	0.000	0.000
140	B	209	CYS	0	0.004	0.007	22.729	0.385	0.385	0.000	0.000	0.000	0.000
141	B	210	TYR	0	0.026	0.008	24.611	-0.466	-0.466	0.000	0.000	0.000	0.000
142	B	211	SER	0	0.043	-0.007	28.014	0.029	0.029	0.000	0.000	0.000	0.000
143	B	212	VAL	0	-0.078	-0.034	31.011	-0.074	-0.074	0.000	0.000	0.000	0.000
144	B	213	ALA	0	0.026	0.024	29.550	0.122	0.122	0.000	0.000	0.000	0.000
145	B	214	GLU	-1	-0.834	-0.898	29.781	10.043	10.043	0.000	0.000	0.000	0.000
146	B	215	GLY	0	-0.037	-0.029	32.991	-0.116	-0.116	0.000	0.000	0.000	0.000
147	B	216	TYR	0	-0.143	-0.090	32.054	-0.275	-0.275	0.000	0.000	0.000	0.000
148	B	217	TYR	0	-0.015	-0.005	37.256	-0.122	-0.122	0.000	0.000	0.000	0.000
149	B	218	SER	0	0.011	0.004	37.273	-0.044	-0.044	0.000	0.000	0.000	0.000
150	B	219	HIS	0	0.029	0.026	39.671	-0.161	-0.161	0.000	0.000	0.000	0.000
151	B	220	ARG	1	0.739	0.854	42.181	-6.392	-6.392	0.000	0.000	0.000	0.000
152	B	221	GLU	-1	-0.781	-0.885	39.125	7.800	7.800	0.000	0.000	0.000	0.000
153	B	222	THR	0	0.000	0.004	41.674	-0.268	-0.268	0.000	0.000	0.000	0.000
154	B	223	VAL	0	-0.001	-0.008	43.311	0.057	0.057	0.000	0.000	0.000	0.000
155	B	224	ASN	0	-0.036	-0.031	41.343	-0.134	-0.134	0.000	0.000	0.000	0.000
156	B	225	GLY	0	0.024	0.048	39.035	0.183	0.183	0.000	0.000	0.000	0.000
157	B	226	SER	0	-0.023	-0.007	36.173	-0.016	-0.016	0.000	0.000	0.000	0.000
158	B	227	TRP	0	0.013	-0.009	35.650	0.208	0.208	0.000	0.000	0.000	0.000
159	B	228	TYR	0	0.071	0.044	26.625	0.091	0.091	0.000	0.000	0.000	0.000
160	B	229	ILE	0	0.009	0.012	31.407	0.334	0.334	0.000	0.000	0.000	0.000
161	B	230	GLN	0	-0.032	-0.045	32.615	0.174	0.174	0.000	0.000	0.000	0.000
162	B	231	ASP	-1	-0.813	-0.919	31.036	9.385	9.385	0.000	0.000	0.000	0.000
163	B	232	LEU	0	-0.022	-0.005	25.832	0.296	0.296	0.000	0.000	0.000	0.000
164	B	233	CYS	0	-0.035	-0.015	28.042	0.306	0.306	0.000	0.000	0.000	0.000
165	B	234	GLU	-1	-0.954	-0.966	30.023	9.424	9.424	0.000	0.000	0.000	0.000
166	B	235	MET	0	-0.055	-0.040	25.781	0.206	0.206	0.000	0.000	0.000	0.000
167	B	236	LEU	0	0.005	0.008	24.061	0.316	0.316	0.000	0.000	0.000	0.000
168	B	237	GLY	0	-0.030	-0.014	25.976	0.177	0.177	0.000	0.000	0.000	0.000
169	B	238	LYS	1	0.885	0.961	27.596	-10.052	-10.052	0.000	0.000	0.000	0.000
170	B	239	TYR	0	0.020	-0.023	22.695	-0.054	-0.054	0.000	0.000	0.000	0.000
171	B	240	GLY	0	0.029	0.027	21.814	0.626	0.626	0.000	0.000	0.000	0.000
172	B	241	SER	0	0.002	0.000	20.734	0.536	0.536	0.000	0.000	0.000	0.000
173	B	242	SER	0	-0.047	-0.028	19.232	0.480	0.480	0.000	0.000	0.000	0.000
174	B	243	LEU	0	-0.009	-0.006	17.660	0.764	0.764	0.000	0.000	0.000	0.000
175	B	244	GLU	-1	-0.784	-0.834	12.573	20.187	20.187	0.000	0.000	0.000	0.000
176	B	245	PHE	0	0.062	0.001	15.624	-0.834	-0.834	0.000	0.000	0.000	0.000
177	B	246	THR	0	-0.042	-0.070	15.382	-0.734	-0.734	0.000	0.000	0.000	0.000
178	B	247	GLU	-1	-0.901	-0.956	16.638	16.330	16.330	0.000	0.000	0.000	0.000
179	B	248	LEU	0	-0.039	-0.013	18.444	-0.903	-0.903	0.000	0.000	0.000	0.000
180	B	249	LEU	0	-0.001	-0.014	20.078	-0.770	-0.770	0.000	0.000	0.000	0.000
181	B	250	THR	0	0.015	0.013	20.082	-0.683	-0.683	0.000	0.000	0.000	0.000
182	B	251	LEU	0	-0.043	-0.027	22.572	-0.609	-0.609	0.000	0.000	0.000	0.000
183	B	252	VAL	0	-0.014	-0.004	25.137	-0.563	-0.563	0.000	0.000	0.000	0.000
184	B	253	ASN	0	0.022	0.007	24.314	-0.586	-0.586	0.000	0.000	0.000	0.000
185	B	254	ARG	1	0.940	0.982	25.167	-12.016	-12.016	0.000	0.000	0.000	0.000
186	B	255	LYS	1	0.933	0.950	29.040	-10.182	-10.182	0.000	0.000	0.000	0.000
187	B	256	VAL	0	0.033	0.020	30.726	-0.328	-0.328	0.000	0.000	0.000	0.000
188	B	257	SER	0	-0.108	-0.038	31.133	-0.297	-0.297	0.000	0.000	0.000	0.000
189	B	258	GLN	0	-0.037	-0.014	32.816	-0.129	-0.129	0.000	0.000	0.000	0.000
190	B	259	ARG	1	0.867	0.959	35.338	-8.786	-8.786	0.000	0.000	0.000	0.000
191	B	275	VAL	0	-0.008	-0.020	29.270	-0.061	-0.061	0.000	0.000	0.000	0.000
192	B	276	PRO	0	-0.011	0.014	27.712	0.018	0.018	0.000	0.000	0.000	0.000
193	B	277	CYS	0	-0.012	0.001	25.411	0.378	0.378	0.000	0.000	0.000	0.000
194	B	278	PHE	0	-0.009	-0.018	17.905	-0.086	-0.086	0.000	0.000	0.000	0.000
195	B	279	ALA	0	0.035	0.029	20.570	0.351	0.351	0.000	0.000	0.000	0.000
196	B	280	SER	0	-0.007	-0.013	14.472	-0.105	-0.105	0.000	0.000	0.000	0.000
197	B	281	MET	0	0.002	-0.005	15.075	-0.091	-0.091	0.000	0.000	0.000	0.000
198	B	282	LEU	0	-0.020	-0.005	12.545	0.306	0.306	0.000	0.000	0.000	0.000
199	B	283	THR	0	-0.031	-0.016	8.414	1.055	1.055	0.000	0.000	0.000	0.000
200	B	284	LYS	1	0.898	0.960	6.760	-25.743	-25.743	0.000	0.000	0.000	0.000
201	B	285	LYS	1	0.916	0.978	7.918	-32.041	-32.041	0.000	0.000	0.000	0.000
202	B	286	LEU	0	0.001	-0.001	10.316	-0.101	-0.101	0.000	0.000	0.000	0.000
203	B	287	HIS	0	0.042	0.032	11.722	0.500	0.500	0.000	0.000	0.000	0.000
204	B	288	PHE	0	0.022	0.000	15.262	0.002	0.002	0.000	0.000	0.000	0.000
205	B	289	PHE	0	0.020	0.012	13.583	-0.602	-0.602	0.000	0.000	0.000	0.000
206	B	290	PRO	0	0.036	0.021	18.942	0.116	0.116	0.000	0.000	0.000	0.000

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