FMO DATABASE

FMODB ID: LZ1L9

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

Total energy (hartree)

FMO2-HF: Electronic energy	-2494619.619251
FMO2-HF: Nuclear repulsion	2411124.80512
FMO2-HF: Total energy	-83494.814131
FMO2-MP2: Total energy	-83733.272264

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.
-136.237	-129.231	11.482	-9.037	-9.451	0.098

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 : -0.805 / q_NPA : -0.916

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	-0.063	-0.083	1.860	-38.734	-35.543	9.687	-7.156	-5.722	0.081
4	F	35	GLU	-1	-0.900	-0.942	2.412	32.897	36.247	1.718	-1.722	-3.346	0.013
5	F	36	LYS	1	0.938	0.965	3.601	-51.179	-50.714	0.077	-0.159	-0.383	0.004
6	F	37	TYR	0	-0.011	-0.036	7.006	0.058	0.058	0.000	0.000	0.000	0.000
7	F	38	LYS	1	0.823	0.897	9.662	-23.511	-23.511	0.000	0.000	0.000	0.000
8	F	39	MET	0	-0.011	0.003	11.497	-1.785	-1.785	0.000	0.000	0.000	0.000
9	F	40	ASP	-1	-0.827	-0.888	14.187	20.218	20.218	0.000	0.000	0.000	0.000
10	F	41	HIS	0	-0.037	-0.010	15.360	-0.983	-0.983	0.000	0.000	0.000	0.000
11	F	42	ARG	1	0.884	0.935	18.719	-11.985	-11.985	0.000	0.000	0.000	0.000
12	F	43	ARG	1	0.878	0.925	22.264	-12.288	-12.288	0.000	0.000	0.000	0.000
13	F	44	ARG	1	0.868	0.944	16.915	-15.832	-15.832	0.000	0.000	0.000	0.000
14	F	45	GLY	0	0.047	0.003	20.929	0.497	0.497	0.000	0.000	0.000	0.000
15	F	46	ILE	0	-0.037	-0.013	23.608	-0.269	-0.269	0.000	0.000	0.000	0.000
16	F	47	ALA	0	-0.002	-0.003	25.541	0.444	0.444	0.000	0.000	0.000	0.000
17	F	48	LEU	0	0.000	-0.002	27.379	-0.434	-0.434	0.000	0.000	0.000	0.000
18	F	49	ILE	0	0.003	0.008	30.132	0.209	0.209	0.000	0.000	0.000	0.000
19	F	50	PHE	0	-0.012	-0.012	32.466	-0.329	-0.329	0.000	0.000	0.000	0.000
20	F	51	ASN	0	0.019	0.000	35.535	0.190	0.190	0.000	0.000	0.000	0.000
21	F	52	HIS	0	0.013	0.009	37.836	-0.095	-0.095	0.000	0.000	0.000	0.000
22	F	53	GLU	-1	-0.916	-0.961	40.866	7.278	7.278	0.000	0.000	0.000	0.000
23	F	54	ARG	1	0.951	0.990	43.650	-6.487	-6.487	0.000	0.000	0.000	0.000
24	F	55	PHE	0	-0.031	-0.022	42.055	0.127	0.127	0.000	0.000	0.000	0.000
25	F	56	PHE	0	0.022	-0.002	47.608	-0.172	-0.172	0.000	0.000	0.000	0.000
26	F	57	TRP	0	0.032	-0.002	50.154	0.009	0.009	0.000	0.000	0.000	0.000
27	F	58	HIS	0	-0.054	-0.019	53.006	0.019	0.019	0.000	0.000	0.000	0.000
28	F	59	LEU	0	-0.014	0.010	45.976	-0.001	-0.001	0.000	0.000	0.000	0.000
29	F	60	THR	0	-0.058	-0.019	49.381	0.001	0.001	0.000	0.000	0.000	0.000
30	F	61	LEU	0	-0.013	0.008	44.332	0.055	0.055	0.000	0.000	0.000	0.000
31	F	62	PRO	0	-0.023	-0.010	46.341	-0.089	-0.089	0.000	0.000	0.000	0.000
32	F	63	GLU	-1	-0.898	-0.957	46.371	6.680	6.680	0.000	0.000	0.000	0.000
33	F	64	ARG	1	0.829	0.920	37.602	-8.247	-8.247	0.000	0.000	0.000	0.000
34	F	65	ARG	1	0.969	0.971	43.211	-6.639	-6.639	0.000	0.000	0.000	0.000
35	F	66	GLY	0	0.028	0.020	41.953	0.096	0.096	0.000	0.000	0.000	0.000
36	F	67	THR	0	0.035	0.008	38.568	0.306	0.306	0.000	0.000	0.000	0.000
37	F	68	CYS	0	-0.006	0.001	38.151	0.260	0.260	0.000	0.000	0.000	0.000
38	F	69	ALA	0	0.035	0.028	38.678	0.128	0.128	0.000	0.000	0.000	0.000
39	F	70	ASP	-1	-0.766	-0.878	34.897	9.259	9.259	0.000	0.000	0.000	0.000
40	F	71	ARG	1	0.838	0.911	34.047	-7.842	-7.842	0.000	0.000	0.000	0.000
41	F	72	ASP	-1	-0.846	-0.911	34.188	8.621	8.621	0.000	0.000	0.000	0.000
42	F	73	ASN	0	-0.025	-0.009	32.708	0.348	0.348	0.000	0.000	0.000	0.000
43	F	74	LEU	0	0.052	-0.005	28.735	0.345	0.345	0.000	0.000	0.000	0.000
44	F	75	THR	0	0.006	-0.002	29.479	0.378	0.378	0.000	0.000	0.000	0.000
45	F	76	ARG	1	0.901	0.949	30.675	-9.308	-9.308	0.000	0.000	0.000	0.000
46	F	77	ARG	1	0.895	0.956	26.807	-10.573	-10.573	0.000	0.000	0.000	0.000
47	F	78	PHE	0	0.058	0.015	23.211	0.462	0.462	0.000	0.000	0.000	0.000
48	F	79	SER	0	0.009	0.014	25.694	0.316	0.316	0.000	0.000	0.000	0.000
49	F	80	ASP	-1	-0.908	-0.935	26.635	11.220	11.220	0.000	0.000	0.000	0.000
50	F	81	LEU	0	-0.056	-0.016	20.863	0.523	0.523	0.000	0.000	0.000	0.000
51	F	82	GLY	0	-0.049	-0.035	21.939	0.807	0.807	0.000	0.000	0.000	0.000
52	F	83	PHE	0	-0.052	-0.038	20.874	0.108	0.108	0.000	0.000	0.000	0.000
53	F	84	GLU	-1	-0.908	-0.950	25.561	9.946	9.946	0.000	0.000	0.000	0.000
54	F	85	VAL	0	-0.015	-0.013	28.705	0.142	0.142	0.000	0.000	0.000	0.000
55	F	86	LYS	1	0.902	0.959	30.511	-9.980	-9.980	0.000	0.000	0.000	0.000
56	F	87	CYS	0	-0.031	-0.009	33.291	0.195	0.195	0.000	0.000	0.000	0.000
57	F	88	PHE	0	0.019	0.000	34.499	-0.210	-0.210	0.000	0.000	0.000	0.000
58	F	89	ASN	0	0.038	0.021	38.323	0.257	0.257	0.000	0.000	0.000	0.000
59	F	90	ASP	-1	-0.780	-0.887	41.041	7.244	7.244	0.000	0.000	0.000	0.000
60	F	91	LEU	0	-0.032	0.012	38.613	-0.115	-0.115	0.000	0.000	0.000	0.000
61	F	92	LYS	1	1.001	0.989	42.279	-6.498	-6.498	0.000	0.000	0.000	0.000
62	F	93	ALA	0	0.001	-0.020	41.247	0.174	0.174	0.000	0.000	0.000	0.000
63	F	94	GLU	-1	-0.919	-0.956	40.710	7.029	7.029	0.000	0.000	0.000	0.000
64	F	95	GLU	-1	-0.856	-0.931	41.244	7.306	7.306	0.000	0.000	0.000	0.000
65	F	96	LEU	0	-0.014	-0.003	35.527	0.214	0.214	0.000	0.000	0.000	0.000
66	F	97	LEU	0	0.016	-0.005	36.061	0.308	0.308	0.000	0.000	0.000	0.000
67	F	98	LEU	0	0.032	0.013	36.532	0.241	0.241	0.000	0.000	0.000	0.000
68	F	99	LYS	1	0.861	0.935	35.965	-8.332	-8.332	0.000	0.000	0.000	0.000
69	F	100	ILE	0	-0.054	-0.024	30.554	0.307	0.307	0.000	0.000	0.000	0.000
70	F	101	HIS	0	0.019	-0.005	31.978	0.412	0.412	0.000	0.000	0.000	0.000
71	F	102	GLU	-1	-0.824	-0.895	33.042	8.942	8.942	0.000	0.000	0.000	0.000
72	F	103	VAL	0	-0.006	-0.011	28.829	0.278	0.278	0.000	0.000	0.000	0.000
73	F	104	SER	0	-0.104	-0.041	28.304	0.433	0.433	0.000	0.000	0.000	0.000
74	F	105	THR	0	-0.014	-0.013	28.537	0.287	0.287	0.000	0.000	0.000	0.000
75	F	106	VAL	0	-0.030	0.008	28.706	-0.055	-0.055	0.000	0.000	0.000	0.000
76	F	107	SER	0	0.015	0.008	26.508	0.458	0.458	0.000	0.000	0.000	0.000
77	F	108	HIS	1	0.868	0.904	22.789	-12.179	-12.179	0.000	0.000	0.000	0.000
78	F	109	ALA	0	0.057	0.029	21.690	0.681	0.681	0.000	0.000	0.000	0.000
79	F	110	ASP	-1	-0.830	-0.878	20.760	12.659	12.659	0.000	0.000	0.000	0.000
80	F	111	ALA	0	-0.010	-0.016	21.369	-0.191	-0.191	0.000	0.000	0.000	0.000
81	F	112	ASP	-1	-0.699	-0.834	16.843	17.796	17.796	0.000	0.000	0.000	0.000
82	F	113	CYS	0	-0.053	-0.006	17.165	0.763	0.763	0.000	0.000	0.000	0.000
83	F	114	PHE	0	-0.028	-0.020	19.415	-0.769	-0.769	0.000	0.000	0.000	0.000
84	F	115	VAL	0	0.032	0.025	22.216	0.431	0.431	0.000	0.000	0.000	0.000
85	F	116	CYS	0	-0.040	-0.008	24.505	-0.641	-0.641	0.000	0.000	0.000	0.000
86	F	117	VAL	0	-0.008	-0.007	27.763	0.195	0.195	0.000	0.000	0.000	0.000
87	F	118	PHE	0	-0.013	-0.012	29.984	-0.328	-0.328	0.000	0.000	0.000	0.000
88	F	119	LEU	0	-0.005	-0.001	32.944	0.134	0.134	0.000	0.000	0.000	0.000
89	F	120	SER	0	0.017	-0.015	35.700	-0.316	-0.316	0.000	0.000	0.000	0.000
90	F	121	HIS	0	-0.006	-0.010	38.334	0.243	0.243	0.000	0.000	0.000	0.000
91	F	122	GLY	0	0.026	-0.012	37.298	0.101	0.101	0.000	0.000	0.000	0.000
92	F	123	GLU	-1	-0.851	-0.886	38.325	7.445	7.445	0.000	0.000	0.000	0.000
93	F	124	GLY	0	0.052	0.020	37.270	-0.021	-0.021	0.000	0.000	0.000	0.000
94	F	125	ASN	0	-0.004	0.001	33.214	0.042	0.042	0.000	0.000	0.000	0.000
95	F	126	HIS	0	-0.006	-0.010	34.486	0.082	0.082	0.000	0.000	0.000	0.000
96	F	127	ILE	0	-0.027	-0.009	34.395	0.088	0.088	0.000	0.000	0.000	0.000
97	F	128	TYR	0	-0.004	-0.001	36.938	-0.190	-0.190	0.000	0.000	0.000	0.000
98	F	129	ALA	0	-0.006	0.024	39.928	0.152	0.152	0.000	0.000	0.000	0.000
99	F	130	TYR	0	0.011	-0.011	41.295	-0.175	-0.175	0.000	0.000	0.000	0.000
100	F	131	ASP	-1	-0.791	-0.913	44.779	6.935	6.935	0.000	0.000	0.000	0.000
101	F	132	ALA	0	0.017	0.008	44.007	-0.120	-0.120	0.000	0.000	0.000	0.000
102	F	133	LYS	1	0.813	0.914	40.463	-7.339	-7.339	0.000	0.000	0.000	0.000
103	F	134	ILE	0	0.025	0.010	35.719	-0.079	-0.079	0.000	0.000	0.000	0.000
104	F	135	GLU	-1	-0.912	-0.950	34.441	8.723	8.723	0.000	0.000	0.000	0.000
105	F	136	ILE	0	0.021	0.003	29.540	0.128	0.128	0.000	0.000	0.000	0.000
106	F	137	GLN	0	0.018	0.008	27.065	0.419	0.419	0.000	0.000	0.000	0.000
107	F	138	THR	0	-0.032	-0.021	29.968	0.180	0.180	0.000	0.000	0.000	0.000
108	F	139	LEU	0	0.030	0.020	31.308	0.047	0.047	0.000	0.000	0.000	0.000
109	F	140	THR	0	0.013	-0.005	25.865	0.144	0.144	0.000	0.000	0.000	0.000
110	F	141	GLY	0	0.001	-0.010	26.236	0.449	0.449	0.000	0.000	0.000	0.000
111	F	142	LEU	0	-0.034	-0.012	27.437	0.113	0.113	0.000	0.000	0.000	0.000
112	F	143	PHE	0	-0.005	-0.023	24.026	0.089	0.089	0.000	0.000	0.000	0.000
113	F	144	LYS	1	0.865	0.943	22.513	-10.820	-10.820	0.000	0.000	0.000	0.000
114	F	145	GLY	0	0.054	0.007	20.973	-0.173	-0.173	0.000	0.000	0.000	0.000
115	F	146	ASP	-1	-0.895	-0.935	21.796	11.448	11.448	0.000	0.000	0.000	0.000
116	F	147	LYS	1	0.917	0.979	24.913	-10.579	-10.579	0.000	0.000	0.000	0.000
117	F	148	CYS	0	-0.046	-0.019	24.414	-0.163	-0.163	0.000	0.000	0.000	0.000
118	F	149	HIS	0	0.105	0.046	22.661	0.538	0.538	0.000	0.000	0.000	0.000
119	F	150	SER	0	-0.023	-0.006	21.390	0.572	0.572	0.000	0.000	0.000	0.000
120	F	151	LEU	0	0.022	-0.009	20.052	0.401	0.401	0.000	0.000	0.000	0.000
121	F	152	VAL	0	-0.019	0.002	16.587	0.648	0.648	0.000	0.000	0.000	0.000
122	F	153	GLY	0	0.004	0.015	14.021	0.295	0.295	0.000	0.000	0.000	0.000
123	F	154	LYS	1	0.762	0.895	13.555	-14.513	-14.513	0.000	0.000	0.000	0.000
124	F	155	PRO	0	0.010	0.007	14.468	-0.755	-0.755	0.000	0.000	0.000	0.000
125	F	156	LYS	1	0.831	0.928	16.854	-16.587	-16.587	0.000	0.000	0.000	0.000
126	F	157	ILE	0	0.021	0.015	18.483	0.101	0.101	0.000	0.000	0.000	0.000
127	F	158	PHE	0	0.006	-0.010	22.043	-0.606	-0.606	0.000	0.000	0.000	0.000
128	F	159	ILE	0	0.013	0.011	24.744	0.208	0.208	0.000	0.000	0.000	0.000
129	F	160	ILE	0	-0.004	-0.010	27.407	-0.413	-0.413	0.000	0.000	0.000	0.000
130	F	161	GLN	0	-0.023	-0.003	30.682	0.108	0.108	0.000	0.000	0.000	0.000
131	F	162	ALA	0	0.012	-0.014	33.366	-0.226	-0.226	0.000	0.000	0.000	0.000
132	F	163	CYS	0	0.006	0.030	36.236	0.019	0.019	0.000	0.000	0.000	0.000
133	F	198	TYR	0	-0.002	-0.008	25.636	0.039	0.039	0.000	0.000	0.000	0.000
134	F	199	THR	0	0.018	0.011	28.427	-0.308	-0.308	0.000	0.000	0.000	0.000
135	F	200	LEU	0	0.021	0.018	24.186	0.330	0.330	0.000	0.000	0.000	0.000
136	F	201	PRO	0	0.010	-0.011	20.673	-0.305	-0.305	0.000	0.000	0.000	0.000
137	F	202	ALA	0	0.003	0.007	22.785	-0.005	-0.005	0.000	0.000	0.000	0.000
138	F	203	GLY	0	0.014	0.001	20.236	-0.301	-0.301	0.000	0.000	0.000	0.000
139	F	204	ALA	0	0.019	0.001	14.777	0.259	0.259	0.000	0.000	0.000	0.000
140	F	205	ASP	-1	-0.817	-0.888	13.127	20.250	20.250	0.000	0.000	0.000	0.000
141	F	206	PHE	0	-0.010	0.004	15.748	-0.497	-0.497	0.000	0.000	0.000	0.000
142	F	207	LEU	0	-0.032	-0.018	18.290	0.578	0.578	0.000	0.000	0.000	0.000
143	F	208	MET	0	-0.034	-0.001	19.990	-0.451	-0.451	0.000	0.000	0.000	0.000
144	F	209	CYS	0	-0.014	0.004	23.339	0.447	0.447	0.000	0.000	0.000	0.000
145	F	210	TYR	0	0.001	-0.033	25.420	-0.513	-0.513	0.000	0.000	0.000	0.000
146	F	211	SER	0	-0.012	-0.023	28.775	0.154	0.154	0.000	0.000	0.000	0.000
147	F	212	VAL	0	0.004	0.012	31.038	-0.214	-0.214	0.000	0.000	0.000	0.000
148	F	222	THR	0	0.035	0.005	42.008	-0.025	-0.025	0.000	0.000	0.000	0.000
149	F	223	VAL	0	0.022	-0.004	42.082	0.108	0.108	0.000	0.000	0.000	0.000
150	F	224	ASN	0	-0.008	-0.001	40.663	-0.058	-0.058	0.000	0.000	0.000	0.000
151	F	225	GLY	0	0.036	0.046	37.695	0.234	0.234	0.000	0.000	0.000	0.000
152	F	226	SER	0	-0.061	-0.044	35.489	-0.037	-0.037	0.000	0.000	0.000	0.000
153	F	227	TRP	0	0.034	-0.002	35.022	0.220	0.220	0.000	0.000	0.000	0.000
154	F	228	TYR	0	0.072	0.037	26.454	0.124	0.124	0.000	0.000	0.000	0.000
155	F	229	ILE	0	0.008	0.011	30.540	0.399	0.399	0.000	0.000	0.000	0.000
156	F	230	GLN	0	-0.017	-0.031	31.067	0.306	0.306	0.000	0.000	0.000	0.000
157	F	231	ASP	-1	-0.781	-0.889	29.888	10.259	10.259	0.000	0.000	0.000	0.000
158	F	232	LEU	0	-0.005	0.000	24.569	0.453	0.453	0.000	0.000	0.000	0.000
159	F	233	CYS	0	-0.036	-0.014	26.596	0.415	0.415	0.000	0.000	0.000	0.000
160	F	234	GLU	-1	-0.966	-0.979	28.186	10.510	10.510	0.000	0.000	0.000	0.000
161	F	235	MET	0	-0.046	-0.030	24.177	0.338	0.338	0.000	0.000	0.000	0.000
162	F	236	LEU	0	0.011	0.007	22.630	0.543	0.543	0.000	0.000	0.000	0.000
163	F	237	GLY	0	-0.041	-0.020	24.076	0.311	0.311	0.000	0.000	0.000	0.000
164	F	238	LYS	1	0.919	0.968	25.283	-11.342	-11.342	0.000	0.000	0.000	0.000
165	F	239	TYR	0	0.033	-0.003	20.574	-0.107	-0.107	0.000	0.000	0.000	0.000
166	F	240	GLY	0	0.043	0.037	19.658	0.980	0.980	0.000	0.000	0.000	0.000
167	F	241	SER	0	-0.014	-0.005	18.822	0.847	0.847	0.000	0.000	0.000	0.000
168	F	242	SER	0	-0.025	-0.029	16.897	0.572	0.572	0.000	0.000	0.000	0.000
169	F	243	LEU	0	-0.035	-0.034	15.245	1.346	1.346	0.000	0.000	0.000	0.000
170	F	244	GLU	-1	-0.765	-0.831	11.348	23.858	23.858	0.000	0.000	0.000	0.000
171	F	245	PHE	0	0.029	-0.009	14.212	-1.474	-1.474	0.000	0.000	0.000	0.000
172	F	246	THR	0	-0.023	-0.041	15.005	-1.305	-1.305	0.000	0.000	0.000	0.000
173	F	247	GLU	-1	-0.836	-0.906	15.001	20.637	20.637	0.000	0.000	0.000	0.000
174	F	248	LEU	0	-0.041	-0.016	17.741	-1.179	-1.179	0.000	0.000	0.000	0.000
175	F	249	LEU	0	-0.003	-0.016	20.147	-1.023	-1.023	0.000	0.000	0.000	0.000
176	F	250	THR	0	-0.020	-0.022	19.606	-0.824	-0.824	0.000	0.000	0.000	0.000
177	F	251	LEU	0	-0.050	-0.025	21.661	-0.779	-0.779	0.000	0.000	0.000	0.000
178	F	252	VAL	0	-0.020	-0.003	24.064	-0.650	-0.650	0.000	0.000	0.000	0.000
179	F	253	ASN	0	0.022	0.012	24.455	-0.752	-0.752	0.000	0.000	0.000	0.000
180	F	254	ARG	1	0.974	0.997	23.950	-13.100	-13.100	0.000	0.000	0.000	0.000
181	F	255	LYS	1	0.875	0.945	28.082	-11.043	-11.043	0.000	0.000	0.000	0.000
182	F	256	VAL	0	0.000	-0.017	30.119	-0.405	-0.405	0.000	0.000	0.000	0.000
183	F	257	GLU	-1	-1.000	-0.991	30.930	9.987	9.987	0.000	0.000	0.000	0.000
184	F	258	GLN	0	-0.012	0.010	32.402	-0.129	-0.129	0.000	0.000	0.000	0.000
185	F	259	ARG	1	0.786	0.905	34.247	-9.595	-9.595	0.000	0.000	0.000	0.000
186	F	275	VAL	0	-0.005	-0.016	29.504	-0.093	-0.093	0.000	0.000	0.000	0.000
187	F	276	PRO	0	-0.027	0.012	28.476	0.023	0.023	0.000	0.000	0.000	0.000
188	F	277	CYS	0	0.010	-0.010	26.230	0.406	0.406	0.000	0.000	0.000	0.000
189	F	278	PHE	0	-0.006	0.002	18.567	-0.063	-0.063	0.000	0.000	0.000	0.000
190	F	279	ALA	0	0.017	0.009	21.366	0.126	0.126	0.000	0.000	0.000	0.000
191	F	280	SER	0	0.020	-0.001	15.305	-0.042	-0.042	0.000	0.000	0.000	0.000
192	F	281	MET	0	-0.010	0.017	16.010	-0.083	-0.083	0.000	0.000	0.000	0.000
193	F	282	LEU	0	-0.034	-0.009	13.095	0.134	0.134	0.000	0.000	0.000	0.000
194	F	283	THR	0	-0.031	-0.026	9.175	0.873	0.873	0.000	0.000	0.000	0.000
195	F	284	LYS	1	0.900	0.970	6.818	-28.499	-28.499	0.000	0.000	0.000	0.000
196	F	285	LYS	1	0.878	0.982	5.830	-50.456	-50.456	0.000	0.000	0.000	0.000
197	F	286	LEU	0	-0.018	-0.018	9.592	0.542	0.542	0.000	0.000	0.000	0.000
198	F	287	HIS	0	-0.016	-0.003	10.624	1.514	1.514	0.000	0.000	0.000	0.000
199	F	288	PHE	0	0.008	-0.007	13.687	-0.240	-0.240	0.000	0.000	0.000	0.000
200	F	289	PHE	0	-0.012	0.007	11.009	-0.542	-0.542	0.000	0.000	0.000	0.000
201	F	290	PRO	0	0.024	0.012	16.506	-0.236	-0.236	0.000	0.000	0.000	0.000
202	F	291	LYS	1	0.747	0.845	17.356	-16.145	-16.145	0.000	0.000	0.000	0.000
203	F	292	SER	0	0.003	0.015	19.825	-0.793	-0.793	0.000	0.000	0.000	0.000

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