FMO DATABASE

FMODB ID: MV5MZ

Calculation Name: 3V6M-F-Xray372

Preferred Name: Caspase-6

Target Type: SINGLE PROTEIN

Ligand Name:

ligand 3-letter code:

PDB ID: 3V6M

Chain ID: F

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	203
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2506553.386137
FMO2-HF: Nuclear repulsion	2423056.878362
FMO2-HF: Total energy	-83496.507775
FMO2-MP2: Total energy	-83734.902805

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(F:32:ASP)

Summations of interaction energy for fragment #1(F: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.
-141.037	-136.996	15.673	-8.941	-10.773	0.104

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.818 / q_NPA : -0.921

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	F	34	ALA	0	-0.032	-0.026	1.821	-35.989	-34.826	12.762	-7.560	-6.365	0.081
4	F	35	GLU	-1	-0.799	-0.868	2.272	27.157	29.738	2.769	-1.468	-3.882	0.016
5	F	36	LYS	1	0.846	0.919	3.421	-54.770	-54.473	0.142	0.087	-0.526	0.007
6	F	37	TYR	0	0.008	-0.021	6.905	-0.436	-0.436	0.000	0.000	0.000	0.000
7	F	38	LYS	1	0.813	0.893	9.772	-23.282	-23.282	0.000	0.000	0.000	0.000
8	F	39	MET	0	-0.005	0.001	11.869	-1.837	-1.837	0.000	0.000	0.000	0.000
9	F	40	ASP	-1	-0.810	-0.890	13.916	20.807	20.807	0.000	0.000	0.000	0.000
10	F	41	HIS	0	-0.043	-0.008	15.355	-1.049	-1.049	0.000	0.000	0.000	0.000
11	F	42	ARG	1	0.869	0.912	18.691	-12.048	-12.048	0.000	0.000	0.000	0.000
12	F	43	ARG	1	0.801	0.885	21.982	-12.336	-12.336	0.000	0.000	0.000	0.000
13	F	44	ARG	1	0.852	0.922	16.818	-16.139	-16.139	0.000	0.000	0.000	0.000
14	F	45	GLY	0	0.043	0.004	20.480	0.570	0.570	0.000	0.000	0.000	0.000
15	F	46	ILE	0	-0.046	-0.014	23.246	-0.252	-0.252	0.000	0.000	0.000	0.000
16	F	47	ALA	0	0.018	0.007	25.348	0.442	0.442	0.000	0.000	0.000	0.000
17	F	48	LEU	0	0.005	0.008	27.149	-0.410	-0.410	0.000	0.000	0.000	0.000
18	F	49	ILE	0	-0.008	-0.010	29.679	0.259	0.259	0.000	0.000	0.000	0.000
19	F	50	PHE	0	0.032	0.018	32.269	-0.348	-0.348	0.000	0.000	0.000	0.000
20	F	51	ASN	0	0.021	0.013	35.077	0.269	0.269	0.000	0.000	0.000	0.000
21	F	52	HIS	0	0.019	0.006	37.564	-0.059	-0.059	0.000	0.000	0.000	0.000
22	F	53	GLU	-1	-0.789	-0.891	40.890	7.629	7.629	0.000	0.000	0.000	0.000
23	F	54	ARG	1	0.808	0.909	43.402	-6.706	-6.706	0.000	0.000	0.000	0.000
24	F	55	PHE	0	0.020	0.000	41.839	0.134	0.134	0.000	0.000	0.000	0.000
25	F	56	PHE	0	0.052	0.015	47.482	-0.166	-0.166	0.000	0.000	0.000	0.000
26	F	57	TRP	0	0.002	-0.004	50.322	0.006	0.006	0.000	0.000	0.000	0.000
27	F	58	HIS	0	0.008	0.004	53.158	0.069	0.069	0.000	0.000	0.000	0.000
28	F	59	LEU	0	-0.012	0.011	46.075	0.001	0.001	0.000	0.000	0.000	0.000
29	F	60	THR	0	-0.049	-0.023	49.367	0.022	0.022	0.000	0.000	0.000	0.000
30	F	61	LEU	0	0.000	0.024	44.530	0.031	0.031	0.000	0.000	0.000	0.000
31	F	62	PRO	0	0.019	0.007	46.135	-0.110	-0.110	0.000	0.000	0.000	0.000
32	F	63	GLU	-1	-0.861	-0.933	46.248	6.707	6.707	0.000	0.000	0.000	0.000
33	F	64	ARG	1	0.777	0.905	37.043	-8.393	-8.393	0.000	0.000	0.000	0.000
34	F	65	ARG	1	0.889	0.928	42.137	-6.535	-6.535	0.000	0.000	0.000	0.000
35	F	66	GLY	0	0.052	0.029	41.444	0.010	0.010	0.000	0.000	0.000	0.000
36	F	67	THR	0	-0.034	-0.016	37.948	0.298	0.298	0.000	0.000	0.000	0.000
37	F	68	CYS	0	-0.037	-0.015	37.758	0.226	0.226	0.000	0.000	0.000	0.000
38	F	69	ALA	0	0.037	0.025	38.197	0.152	0.152	0.000	0.000	0.000	0.000
39	F	70	ASP	-1	-0.790	-0.870	34.454	9.429	9.429	0.000	0.000	0.000	0.000
40	F	71	ARG	1	0.816	0.854	33.466	-7.944	-7.944	0.000	0.000	0.000	0.000
41	F	72	ASP	-1	-0.801	-0.847	33.613	8.720	8.720	0.000	0.000	0.000	0.000
42	F	73	ASN	0	-0.019	-0.001	32.782	0.267	0.267	0.000	0.000	0.000	0.000
43	F	74	LEU	0	0.045	0.008	28.266	0.358	0.358	0.000	0.000	0.000	0.000
44	F	75	THR	0	-0.010	-0.025	29.209	0.331	0.331	0.000	0.000	0.000	0.000
45	F	76	ARG	1	0.885	0.951	30.356	-9.359	-9.359	0.000	0.000	0.000	0.000
46	F	77	ARG	1	0.841	0.920	26.579	-10.872	-10.872	0.000	0.000	0.000	0.000
47	F	78	PHE	0	0.014	0.001	22.992	0.542	0.542	0.000	0.000	0.000	0.000
48	F	79	SER	0	0.001	-0.015	25.441	0.311	0.311	0.000	0.000	0.000	0.000
49	F	80	ASP	-1	-0.871	-0.928	26.222	11.313	11.313	0.000	0.000	0.000	0.000
50	F	81	LEU	0	-0.045	-0.009	20.586	0.509	0.509	0.000	0.000	0.000	0.000
51	F	82	GLY	0	-0.002	-0.001	21.532	0.802	0.802	0.000	0.000	0.000	0.000
52	F	83	PHE	0	-0.041	-0.033	20.405	0.118	0.118	0.000	0.000	0.000	0.000
53	F	84	GLU	-1	-0.828	-0.900	25.088	10.391	10.391	0.000	0.000	0.000	0.000
54	F	85	VAL	0	-0.011	-0.018	28.128	-0.026	-0.026	0.000	0.000	0.000	0.000
55	F	86	LYS	1	0.838	0.920	29.935	-10.319	-10.319	0.000	0.000	0.000	0.000
56	F	87	CYS	0	-0.014	0.003	32.811	0.164	0.164	0.000	0.000	0.000	0.000
57	F	88	PHE	0	0.013	0.000	34.582	-0.229	-0.229	0.000	0.000	0.000	0.000
58	F	89	ASN	0	0.030	0.019	37.777	0.258	0.258	0.000	0.000	0.000	0.000
59	F	90	ASP	-1	-0.796	-0.921	40.618	7.368	7.368	0.000	0.000	0.000	0.000
60	F	91	LEU	0	-0.046	0.013	38.587	-0.147	-0.147	0.000	0.000	0.000	0.000
61	F	92	LYS	1	0.931	0.947	42.360	-6.765	-6.765	0.000	0.000	0.000	0.000
62	F	93	ALA	0	0.015	-0.010	41.131	0.194	0.194	0.000	0.000	0.000	0.000
63	F	94	GLU	-1	-0.909	-0.953	40.610	7.060	7.060	0.000	0.000	0.000	0.000
64	F	95	GLU	-1	-0.809	-0.892	41.158	7.235	7.235	0.000	0.000	0.000	0.000
65	F	96	LEU	0	-0.024	-0.012	35.406	0.189	0.189	0.000	0.000	0.000	0.000
66	F	97	LEU	0	0.017	0.005	36.105	0.305	0.305	0.000	0.000	0.000	0.000
67	F	98	LEU	0	0.019	0.010	36.498	0.240	0.240	0.000	0.000	0.000	0.000
68	F	99	LYS	1	0.827	0.895	35.875	-8.210	-8.210	0.000	0.000	0.000	0.000
69	F	100	ILE	0	-0.008	0.000	30.324	0.311	0.311	0.000	0.000	0.000	0.000
70	F	101	HIS	0	0.031	0.013	31.772	0.352	0.352	0.000	0.000	0.000	0.000
71	F	102	GLU	-1	-0.809	-0.850	32.717	8.886	8.886	0.000	0.000	0.000	0.000
72	F	103	VAL	0	0.015	-0.003	28.521	0.275	0.275	0.000	0.000	0.000	0.000
73	F	104	SER	0	-0.072	-0.034	28.153	0.450	0.450	0.000	0.000	0.000	0.000
74	F	105	THR	0	-0.029	-0.024	28.685	0.214	0.214	0.000	0.000	0.000	0.000
75	F	106	VAL	0	-0.015	0.007	28.641	-0.027	-0.027	0.000	0.000	0.000	0.000
76	F	107	SER	0	-0.003	-0.002	26.166	0.557	0.557	0.000	0.000	0.000	0.000
77	F	108	HIS	1	0.900	0.935	22.468	-12.416	-12.416	0.000	0.000	0.000	0.000
78	F	109	ALA	0	0.052	0.032	21.455	0.691	0.691	0.000	0.000	0.000	0.000
79	F	110	ASP	-1	-0.813	-0.876	20.548	12.904	12.904	0.000	0.000	0.000	0.000
80	F	111	ALA	0	-0.005	-0.011	21.121	-0.132	-0.132	0.000	0.000	0.000	0.000
81	F	112	ASP	-1	-0.716	-0.842	16.239	17.972	17.972	0.000	0.000	0.000	0.000
82	F	113	CYS	0	-0.076	-0.026	16.921	0.743	0.743	0.000	0.000	0.000	0.000
83	F	114	PHE	0	-0.016	-0.013	19.198	-0.821	-0.821	0.000	0.000	0.000	0.000
84	F	115	VAL	0	0.024	0.031	21.915	0.492	0.492	0.000	0.000	0.000	0.000
85	F	116	CYS	0	-0.042	-0.008	24.342	-0.643	-0.643	0.000	0.000	0.000	0.000
86	F	117	VAL	0	-0.011	-0.005	27.581	0.144	0.144	0.000	0.000	0.000	0.000
87	F	118	PHE	0	0.015	-0.004	29.629	-0.328	-0.328	0.000	0.000	0.000	0.000
88	F	119	LEU	0	-0.022	-0.004	32.300	0.089	0.089	0.000	0.000	0.000	0.000
89	F	120	SER	0	0.033	-0.010	35.345	-0.333	-0.333	0.000	0.000	0.000	0.000
90	F	121	HIS	0	0.019	-0.003	38.095	0.237	0.237	0.000	0.000	0.000	0.000
91	F	122	GLY	0	0.016	-0.007	37.447	0.140	0.140	0.000	0.000	0.000	0.000
92	F	123	GLU	-1	-0.819	-0.884	38.206	7.439	7.439	0.000	0.000	0.000	0.000
93	F	124	GLY	0	0.054	0.035	36.711	0.000	0.000	0.000	0.000	0.000	0.000
94	F	125	ASN	0	-0.031	-0.013	33.707	0.110	0.110	0.000	0.000	0.000	0.000
95	F	126	HIS	0	-0.030	-0.020	34.481	0.057	0.057	0.000	0.000	0.000	0.000
96	F	127	ILE	0	-0.020	-0.008	34.528	0.070	0.070	0.000	0.000	0.000	0.000
97	F	128	TYR	0	0.005	-0.005	36.936	-0.196	-0.196	0.000	0.000	0.000	0.000
98	F	129	ALA	0	0.001	0.032	39.590	0.186	0.186	0.000	0.000	0.000	0.000
99	F	130	TYR	0	-0.014	-0.022	41.412	-0.160	-0.160	0.000	0.000	0.000	0.000
100	F	131	ASP	-1	-0.798	-0.917	44.772	6.984	6.984	0.000	0.000	0.000	0.000
101	F	132	ALA	0	0.025	0.017	44.156	-0.130	-0.130	0.000	0.000	0.000	0.000
102	F	133	LYS	1	0.805	0.905	40.484	-7.412	-7.412	0.000	0.000	0.000	0.000
103	F	134	ILE	0	0.012	0.003	35.950	-0.081	-0.081	0.000	0.000	0.000	0.000
104	F	135	GLU	-1	-0.851	-0.911	34.400	8.924	8.924	0.000	0.000	0.000	0.000
105	F	136	ILE	0	0.019	0.007	29.527	0.164	0.164	0.000	0.000	0.000	0.000
106	F	137	GLN	0	0.060	0.026	26.728	0.424	0.424	0.000	0.000	0.000	0.000
107	F	138	THR	0	-0.053	-0.039	30.011	0.109	0.109	0.000	0.000	0.000	0.000
108	F	139	LEU	0	-0.013	0.006	31.242	-0.029	-0.029	0.000	0.000	0.000	0.000
109	F	140	THR	0	0.008	-0.012	25.788	0.117	0.117	0.000	0.000	0.000	0.000
110	F	141	GLY	0	0.022	0.001	26.237	0.396	0.396	0.000	0.000	0.000	0.000
111	F	142	LEU	0	-0.033	-0.009	27.372	0.136	0.136	0.000	0.000	0.000	0.000
112	F	143	PHE	0	0.028	-0.005	23.939	0.028	0.028	0.000	0.000	0.000	0.000
113	F	144	LYS	1	0.854	0.936	22.558	-10.962	-10.962	0.000	0.000	0.000	0.000
114	F	145	GLY	0	0.028	0.006	20.740	-0.181	-0.181	0.000	0.000	0.000	0.000
115	F	146	ASP	-1	-0.829	-0.915	21.598	11.649	11.649	0.000	0.000	0.000	0.000
116	F	147	LYS	1	0.852	0.928	24.798	-10.914	-10.914	0.000	0.000	0.000	0.000
117	F	148	CYS	0	-0.070	-0.028	24.228	-0.215	-0.215	0.000	0.000	0.000	0.000
118	F	149	HIS	0	0.067	0.032	22.450	0.668	0.668	0.000	0.000	0.000	0.000
119	F	150	SER	0	-0.048	-0.023	21.153	0.592	0.592	0.000	0.000	0.000	0.000
120	F	151	LEU	0	0.013	-0.001	19.602	0.334	0.334	0.000	0.000	0.000	0.000
121	F	152	VAL	0	0.010	0.015	16.375	0.518	0.518	0.000	0.000	0.000	0.000
122	F	153	GLY	0	0.017	0.020	13.647	0.258	0.258	0.000	0.000	0.000	0.000
123	F	154	LYS	1	0.787	0.909	13.425	-14.932	-14.932	0.000	0.000	0.000	0.000
124	F	155	PRO	0	0.002	0.003	14.407	-0.803	-0.803	0.000	0.000	0.000	0.000
125	F	156	LYS	1	0.778	0.894	16.826	-17.152	-17.152	0.000	0.000	0.000	0.000
126	F	157	ILE	0	-0.001	0.003	18.333	-0.084	-0.084	0.000	0.000	0.000	0.000
127	F	158	PHE	0	0.030	-0.003	21.801	-0.667	-0.667	0.000	0.000	0.000	0.000
128	F	159	ILE	0	-0.012	-0.008	24.011	0.286	0.286	0.000	0.000	0.000	0.000
129	F	160	ILE	0	0.001	0.002	27.203	-0.417	-0.417	0.000	0.000	0.000	0.000
130	F	161	GLN	0	-0.022	-0.012	30.637	0.062	0.062	0.000	0.000	0.000	0.000
131	F	162	ALA	0	0.031	0.002	33.324	-0.253	-0.253	0.000	0.000	0.000	0.000
132	F	163	CYS	0	-0.018	0.000	36.232	0.046	0.046	0.000	0.000	0.000	0.000
133	F	198	TYR	0	0.055	0.038	25.412	0.033	0.033	0.000	0.000	0.000	0.000
134	F	199	THR	0	-0.073	-0.056	28.056	-0.363	-0.363	0.000	0.000	0.000	0.000
135	F	200	LEU	0	0.040	0.026	24.149	0.353	0.353	0.000	0.000	0.000	0.000
136	F	201	PRO	0	0.000	-0.018	20.512	-0.325	-0.325	0.000	0.000	0.000	0.000
137	F	202	ALA	0	0.019	0.018	22.640	-0.024	-0.024	0.000	0.000	0.000	0.000
138	F	203	GLY	0	0.007	0.000	20.102	-0.329	-0.329	0.000	0.000	0.000	0.000
139	F	204	ALA	0	0.029	0.006	14.693	0.301	0.301	0.000	0.000	0.000	0.000
140	F	205	ASP	-1	-0.794	-0.885	13.351	19.632	19.632	0.000	0.000	0.000	0.000
141	F	206	PHE	0	-0.020	0.004	15.714	-0.356	-0.356	0.000	0.000	0.000	0.000
142	F	207	LEU	0	-0.036	-0.016	17.727	0.691	0.691	0.000	0.000	0.000	0.000
143	F	208	MET	0	-0.019	0.022	20.054	-0.396	-0.396	0.000	0.000	0.000	0.000
144	F	209	CYS	0	-0.012	-0.009	22.948	0.462	0.462	0.000	0.000	0.000	0.000
145	F	210	TYR	0	0.023	-0.010	25.298	-0.575	-0.575	0.000	0.000	0.000	0.000
146	F	211	SER	0	0.039	0.000	28.864	0.175	0.175	0.000	0.000	0.000	0.000
147	F	212	VAL	0	-0.050	-0.013	30.847	-0.398	-0.398	0.000	0.000	0.000	0.000
148	F	222	THR	0	0.018	-0.006	41.529	-0.031	-0.031	0.000	0.000	0.000	0.000
149	F	223	VAL	0	0.017	0.001	41.428	0.143	0.143	0.000	0.000	0.000	0.000
150	F	224	ASN	0	-0.014	-0.002	40.226	-0.040	-0.040	0.000	0.000	0.000	0.000
151	F	225	GLY	0	0.019	0.025	37.271	0.242	0.242	0.000	0.000	0.000	0.000
152	F	226	SER	0	-0.052	-0.057	35.074	-0.050	-0.050	0.000	0.000	0.000	0.000
153	F	227	TRP	0	0.002	-0.013	34.565	0.268	0.268	0.000	0.000	0.000	0.000
154	F	228	TYR	0	0.081	0.040	26.355	0.097	0.097	0.000	0.000	0.000	0.000
155	F	229	ILE	0	0.023	0.022	29.798	0.454	0.454	0.000	0.000	0.000	0.000
156	F	230	GLN	0	0.014	0.002	30.606	0.312	0.312	0.000	0.000	0.000	0.000
157	F	231	ASP	-1	-0.748	-0.860	29.070	10.483	10.483	0.000	0.000	0.000	0.000
158	F	232	LEU	0	0.010	0.007	24.165	0.451	0.451	0.000	0.000	0.000	0.000
159	F	233	CYS	0	-0.033	-0.019	26.087	0.431	0.431	0.000	0.000	0.000	0.000
160	F	234	GLU	-1	-0.826	-0.886	27.963	10.885	10.885	0.000	0.000	0.000	0.000
161	F	235	MET	0	-0.023	-0.011	23.373	0.355	0.355	0.000	0.000	0.000	0.000
162	F	236	LEU	0	0.013	-0.003	21.773	0.623	0.623	0.000	0.000	0.000	0.000
163	F	237	GLY	0	-0.023	-0.018	23.459	0.294	0.294	0.000	0.000	0.000	0.000
164	F	238	LYS	1	0.816	0.905	24.840	-11.386	-11.386	0.000	0.000	0.000	0.000
165	F	239	TYR	0	0.037	0.002	19.937	-0.016	-0.016	0.000	0.000	0.000	0.000
166	F	240	GLY	0	0.036	0.024	18.964	0.980	0.980	0.000	0.000	0.000	0.000
167	F	241	SER	0	-0.026	-0.011	18.160	0.948	0.948	0.000	0.000	0.000	0.000
168	F	242	SER	0	-0.015	-0.021	15.830	0.477	0.477	0.000	0.000	0.000	0.000
169	F	243	LEU	0	0.019	0.012	14.398	1.541	1.541	0.000	0.000	0.000	0.000
170	F	244	GLU	-1	-0.797	-0.864	11.258	25.063	25.063	0.000	0.000	0.000	0.000
171	F	245	PHE	0	0.025	-0.011	13.790	-1.679	-1.679	0.000	0.000	0.000	0.000
172	F	246	THR	0	-0.010	-0.032	14.589	-1.336	-1.336	0.000	0.000	0.000	0.000
173	F	247	GLU	-1	-0.830	-0.897	14.764	20.917	20.917	0.000	0.000	0.000	0.000
174	F	248	LEU	0	-0.028	-0.010	17.445	-1.240	-1.240	0.000	0.000	0.000	0.000
175	F	249	LEU	0	0.002	-0.011	19.737	-1.054	-1.054	0.000	0.000	0.000	0.000
176	F	250	THR	0	-0.030	-0.026	19.497	-0.872	-0.872	0.000	0.000	0.000	0.000
177	F	251	LEU	0	-0.061	-0.026	21.265	-0.751	-0.751	0.000	0.000	0.000	0.000
178	F	252	VAL	0	-0.034	-0.013	23.732	-0.669	-0.669	0.000	0.000	0.000	0.000
179	F	253	ASN	0	0.015	0.000	24.001	-0.776	-0.776	0.000	0.000	0.000	0.000
180	F	254	ARG	1	1.000	1.007	23.546	-13.350	-13.350	0.000	0.000	0.000	0.000
181	F	255	LYS	1	0.749	0.857	27.839	-11.116	-11.116	0.000	0.000	0.000	0.000
182	F	256	VAL	0	-0.009	-0.012	29.777	-0.417	-0.417	0.000	0.000	0.000	0.000
183	F	257	GLU	-1	-0.949	-0.972	29.565	10.670	10.670	0.000	0.000	0.000	0.000
184	F	258	GLN	0	-0.073	-0.024	32.046	-0.138	-0.138	0.000	0.000	0.000	0.000
185	F	259	ARG	1	0.798	0.906	33.465	-9.764	-9.764	0.000	0.000	0.000	0.000
186	F	275	VAL	0	0.001	-0.010	29.376	-0.094	-0.094	0.000	0.000	0.000	0.000
187	F	276	PRO	0	-0.028	0.009	28.304	-0.004	-0.004	0.000	0.000	0.000	0.000
188	F	277	CYS	0	-0.015	-0.014	26.323	0.424	0.424	0.000	0.000	0.000	0.000
189	F	278	PHE	0	-0.007	-0.009	18.745	-0.047	-0.047	0.000	0.000	0.000	0.000
190	F	279	ALA	0	0.024	0.017	21.345	0.122	0.122	0.000	0.000	0.000	0.000
191	F	280	SER	0	0.000	-0.010	15.599	-0.030	-0.030	0.000	0.000	0.000	0.000
192	F	281	MET	0	0.011	0.012	15.807	-0.219	-0.219	0.000	0.000	0.000	0.000
193	F	282	LEU	0	-0.045	-0.010	12.839	0.201	0.201	0.000	0.000	0.000	0.000
194	F	283	THR	0	-0.016	-0.016	9.450	1.026	1.026	0.000	0.000	0.000	0.000
195	F	284	LYS	1	0.782	0.886	6.087	-32.202	-32.202	0.000	0.000	0.000	0.000
196	F	285	LYS	1	0.867	0.929	6.427	-46.120	-46.120	0.000	0.000	0.000	0.000
197	F	286	LEU	0	-0.020	-0.018	9.212	0.192	0.192	0.000	0.000	0.000	0.000
198	F	287	HIS	0	0.049	0.031	9.990	3.000	3.000	0.000	0.000	0.000	0.000
199	F	288	PHE	0	-0.005	-0.015	13.578	0.002	0.002	0.000	0.000	0.000	0.000
200	F	289	PHE	0	0.020	0.017	10.391	-0.894	-0.894	0.000	0.000	0.000	0.000
201	F	290	PRO	0	0.000	0.005	16.213	-0.236	-0.236	0.000	0.000	0.000	0.000
202	F	291	LYS	1	0.791	0.892	17.441	-16.110	-16.110	0.000	0.000	0.000	0.000
203	F	292	SER	0	0.011	0.016	19.332	-0.761	-0.761	0.000	0.000	0.000	0.000

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