FMO DATABASE

FMODB ID: 729JK

Calculation Name: 3V6M-D-Xray372

Preferred Name: Caspase-6

Target Type: SINGLE PROTEIN

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 3V6M

Chain ID: D

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:

Apendix: None

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
Remarks

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	204
LigandResidueName
LigandFragmentNumber	0
LigandCharge	DAS=-1
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2515131.208473
FMO2-HF: Nuclear repulsion	2431160.919226
FMO2-HF: Total energy	-83970.289247
FMO2-MP2: Total energy	-84210.075398

3D Structure Molmil

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(D:31:PHE)

Summations of interaction energy for fragment #1(D:31:PHE)

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.
1.211	3.187	-0.021	-0.773	-1.183	0

Interaction energy analysis for fragmet #1(D:31:PHE)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.033 / q_NPA : -0.035

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].
3	D	33	PRO	0	0.015	0.018	3.824	-0.176	1.800	-0.021	-0.773	-1.183
4	D	34	ALA	0	-0.050	-0.026	5.481	0.434	0.434	0.000	0.000	0.000
5	D	35	GLU	-1	-0.953	-0.975	5.208	-0.027	-0.027	0.000	0.000	0.000
6	D	36	LYS	1	0.934	0.961	7.872	0.463	0.463	0.000	0.000	0.000
7	D	37	TYR	0	-0.029	-0.058	10.816	0.004	0.004	0.000	0.000	0.000
8	D	38	LYS	1	0.843	0.904	12.635	0.179	0.179	0.000	0.000	0.000
9	D	39	MET	0	-0.047	-0.020	14.704	0.018	0.018	0.000	0.000	0.000
10	D	40	ASP	-1	-0.841	-0.899	17.853	-0.171	-0.171	0.000	0.000	0.000
11	D	41	HIS	0	-0.046	-0.014	16.997	0.012	0.012	0.000	0.000	0.000
12	D	42	ARG	1	0.979	0.985	21.904	0.077	0.077	0.000	0.000	0.000
13	D	43	ARG	1	0.948	0.975	24.937	0.085	0.085	0.000	0.000	0.000
14	D	44	ARG	1	0.879	0.943	21.660	0.129	0.129	0.000	0.000	0.000
15	D	45	GLY	0	0.003	-0.013	22.857	-0.006	-0.006	0.000	0.000	0.000
16	D	46	ILE	0	-0.021	-0.008	25.163	0.002	0.002	0.000	0.000	0.000
17	D	47	ALA	0	0.009	0.007	25.931	-0.006	-0.006	0.000	0.000	0.000
18	D	48	LEU	0	-0.020	-0.019	27.879	0.005	0.005	0.000	0.000	0.000
19	D	49	ILE	0	0.019	0.009	29.416	-0.003	-0.003	0.000	0.000	0.000
20	D	50	PHE	0	0.011	0.006	30.539	0.004	0.004	0.000	0.000	0.000
21	D	51	ASN	0	-0.005	-0.026	34.121	-0.002	-0.002	0.000	0.000	0.000
22	D	52	HIS	0	0.026	0.024	36.076	0.003	0.003	0.000	0.000	0.000
23	D	53	GLU	-1	-0.856	-0.926	39.056	-0.038	-0.038	0.000	0.000	0.000
24	D	54	ARG	1	0.920	0.962	42.169	0.034	0.034	0.000	0.000	0.000
25	D	55	PHE	0	-0.023	-0.013	39.335	-0.001	-0.001	0.000	0.000	0.000
26	D	56	PHE	0	0.013	0.010	44.875	0.001	0.001	0.000	0.000	0.000
27	D	57	TRP	0	0.055	0.011	47.121	0.000	0.000	0.000	0.000	0.000
28	D	58	HIS	0	-0.006	-0.001	49.662	0.000	0.000	0.000	0.000	0.000
29	D	59	LEU	0	-0.036	-0.005	42.548	0.000	0.000	0.000	0.000	0.000
30	D	60	THR	0	-0.057	-0.017	45.780	0.000	0.000	0.000	0.000	0.000
31	D	61	LEU	0	-0.019	0.000	41.109	-0.001	-0.001	0.000	0.000	0.000
32	D	62	PRO	0	-0.018	-0.003	43.399	0.000	0.000	0.000	0.000	0.000
33	D	63	GLU	-1	-0.812	-0.905	43.841	-0.032	-0.032	0.000	0.000	0.000
34	D	64	ARG	1	0.840	0.928	36.113	0.047	0.047	0.000	0.000	0.000
35	D	65	ARG	1	0.803	0.861	42.115	0.034	0.034	0.000	0.000	0.000
36	D	66	GLY	0	0.026	0.017	41.828	-0.001	-0.001	0.000	0.000	0.000
37	D	67	THR	0	0.053	0.028	37.655	-0.003	-0.003	0.000	0.000	0.000
38	D	68	CYS	0	-0.025	-0.014	38.014	-0.003	-0.003	0.000	0.000	0.000
39	D	69	ALA	0	0.048	0.034	39.496	-0.001	-0.001	0.000	0.000	0.000
40	D	70	ASP	-1	-0.780	-0.867	34.811	-0.060	-0.060	0.000	0.000	0.000
41	D	71	ARG	1	0.834	0.904	34.813	0.044	0.044	0.000	0.000	0.000
42	D	72	ASP	-1	-0.837	-0.903	35.164	-0.053	-0.053	0.000	0.000	0.000
43	D	73	ASN	0	-0.054	-0.035	34.861	-0.003	-0.003	0.000	0.000	0.000
44	D	74	LEU	0	0.048	0.000	29.176	-0.003	-0.003	0.000	0.000	0.000
45	D	75	THR	0	-0.010	-0.022	31.314	-0.004	-0.004	0.000	0.000	0.000
46	D	76	ARG	1	0.928	0.976	33.123	0.057	0.057	0.000	0.000	0.000
47	D	77	ARG	1	0.917	0.971	29.528	0.073	0.073	0.000	0.000	0.000
48	D	78	PHE	0	0.046	0.014	24.542	-0.005	-0.005	0.000	0.000	0.000
49	D	79	SER	0	0.008	0.005	28.760	-0.003	-0.003	0.000	0.000	0.000
50	D	80	ASP	-1	-0.924	-0.947	30.743	-0.078	-0.078	0.000	0.000	0.000
51	D	81	LEU	0	-0.075	-0.026	24.789	-0.005	-0.005	0.000	0.000	0.000
52	D	82	GLY	0	-0.018	-0.016	25.956	-0.009	-0.009	0.000	0.000	0.000
53	D	83	PHE	0	-0.052	-0.037	22.563	-0.001	-0.001	0.000	0.000	0.000
54	D	84	GLU	-1	-0.910	-0.951	28.266	-0.061	-0.061	0.000	0.000	0.000
55	D	85	VAL	0	-0.015	-0.008	30.263	-0.002	-0.002	0.000	0.000	0.000
56	D	86	LYS	1	0.916	0.961	32.003	0.062	0.062	0.000	0.000	0.000
57	D	87	CYS	0	-0.025	-0.003	33.370	-0.002	-0.002	0.000	0.000	0.000
58	D	88	PHE	0	0.025	0.001	34.032	0.002	0.002	0.000	0.000	0.000
59	D	89	ASN	0	0.010	0.021	37.457	-0.003	-0.003	0.000	0.000	0.000
60	D	90	ASP	-1	-0.758	-0.890	39.921	-0.036	-0.036	0.000	0.000	0.000
61	D	91	LEU	0	-0.058	-0.005	36.876	0.001	0.001	0.000	0.000	0.000
62	D	92	LYS	1	0.992	0.991	40.094	0.027	0.027	0.000	0.000	0.000
63	D	93	ALA	0	0.006	-0.021	38.202	-0.002	-0.002	0.000	0.000	0.000
64	D	94	GLU	-1	-0.904	-0.949	37.864	-0.028	-0.028	0.000	0.000	0.000
65	D	95	GLU	-1	-0.872	-0.939	38.658	-0.034	-0.034	0.000	0.000	0.000
66	D	96	LEU	0	-0.029	-0.014	32.839	-0.002	-0.002	0.000	0.000	0.000
67	D	97	LEU	0	0.027	-0.001	32.993	-0.003	-0.003	0.000	0.000	0.000
68	D	98	LEU	0	0.021	0.012	34.003	-0.002	-0.002	0.000	0.000	0.000
69	D	99	LYS	1	0.829	0.919	34.444	0.041	0.041	0.000	0.000	0.000
70	D	100	ILE	0	-0.020	-0.013	28.104	-0.003	-0.003	0.000	0.000	0.000
71	D	101	HIS	0	0.037	0.020	29.836	-0.004	-0.004	0.000	0.000	0.000
72	D	102	GLU	-1	-0.835	-0.888	30.569	-0.048	-0.048	0.000	0.000	0.000
73	D	103	VAL	0	-0.002	-0.010	27.623	-0.003	-0.003	0.000	0.000	0.000
74	D	104	SER	0	-0.092	-0.038	26.165	-0.005	-0.005	0.000	0.000	0.000
75	D	105	THR	0	-0.009	-0.018	26.232	-0.001	-0.001	0.000	0.000	0.000
76	D	106	VAL	0	-0.033	0.009	27.791	0.002	0.002	0.000	0.000	0.000
77	D	107	SER	0	0.004	-0.003	26.112	-0.006	-0.006	0.000	0.000	0.000
78	D	108	HIS	1	0.852	0.906	22.392	0.084	0.084	0.000	0.000	0.000
79	D	109	ALA	0	0.047	0.025	21.531	-0.009	-0.009	0.000	0.000	0.000
80	D	110	ASP	-1	-0.909	-0.946	21.523	-0.094	-0.094	0.000	0.000	0.000
81	D	111	ALA	0	-0.085	-0.059	22.409	0.002	0.002	0.000	0.000	0.000
82	D	112	ASP	-1	-0.692	-0.837	19.220	-0.151	-0.151	0.000	0.000	0.000
83	D	113	CYS	0	-0.054	-0.009	18.011	-0.012	-0.012	0.000	0.000	0.000
84	D	114	PHE	0	-0.025	-0.010	19.890	0.011	0.011	0.000	0.000	0.000
85	D	115	VAL	0	0.033	0.034	21.553	-0.007	-0.007	0.000	0.000	0.000
86	D	116	CYS	0	-0.029	0.001	24.060	0.009	0.009	0.000	0.000	0.000
87	D	117	VAL	0	-0.008	-0.009	26.019	-0.003	-0.003	0.000	0.000	0.000
88	D	118	PHE	0	-0.002	-0.001	27.385	0.005	0.005	0.000	0.000	0.000
89	D	119	LEU	0	-0.011	-0.005	31.035	-0.002	-0.002	0.000	0.000	0.000
90	D	120	SER	0	-0.003	-0.017	33.883	0.003	0.003	0.000	0.000	0.000
91	D	121	HIS	0	0.011	0.002	35.517	-0.003	-0.003	0.000	0.000	0.000
92	D	122	GLY	0	0.017	-0.015	33.759	-0.001	-0.001	0.000	0.000	0.000
93	D	123	GLU	-1	-0.843	-0.882	34.782	-0.030	-0.030	0.000	0.000	0.000
94	D	124	GLY	0	0.055	0.021	32.959	0.001	0.001	0.000	0.000	0.000
95	D	125	ASN	0	-0.016	-0.004	28.803	-0.002	-0.002	0.000	0.000	0.000
96	D	126	HIS	0	-0.005	-0.014	30.249	0.000	0.000	0.000	0.000	0.000
97	D	127	ILE	0	-0.029	-0.006	30.985	-0.002	-0.002	0.000	0.000	0.000
98	D	128	TYR	0	-0.004	-0.004	33.503	0.003	0.003	0.000	0.000	0.000
99	D	129	ALA	0	0.000	0.006	36.951	-0.002	-0.002	0.000	0.000	0.000
100	D	130	TYR	0	0.017	0.000	38.327	0.001	0.001	0.000	0.000	0.000
101	D	131	ASP	-1	-0.793	-0.919	41.899	-0.030	-0.030	0.000	0.000	0.000
102	D	132	ALA	0	0.024	0.015	40.637	0.001	0.001	0.000	0.000	0.000
103	D	133	LYS	1	0.811	0.916	36.522	0.028	0.028	0.000	0.000	0.000
104	D	134	ILE	0	0.017	0.004	32.177	0.001	0.001	0.000	0.000	0.000
105	D	135	GLU	-1	-0.898	-0.941	30.244	-0.037	-0.037	0.000	0.000	0.000
106	D	136	ILE	0	0.021	-0.003	25.743	-0.002	-0.002	0.000	0.000	0.000
107	D	137	GLN	0	0.017	0.006	22.561	-0.006	-0.006	0.000	0.000	0.000
108	D	138	THR	0	-0.031	-0.014	26.081	-0.001	-0.001	0.000	0.000	0.000
109	D	139	LEU	0	0.015	0.014	27.995	-0.001	-0.001	0.000	0.000	0.000
110	D	140	THR	0	0.020	-0.004	22.332	-0.002	-0.002	0.000	0.000	0.000
111	D	141	GLY	0	-0.004	0.001	22.921	-0.005	-0.005	0.000	0.000	0.000
112	D	142	LEU	0	0.019	0.010	23.846	0.001	0.001	0.000	0.000	0.000
113	D	143	PHE	0	0.020	-0.008	21.525	-0.001	-0.001	0.000	0.000	0.000
114	D	144	LYS	1	0.828	0.936	18.688	0.057	0.057	0.000	0.000	0.000
115	D	145	GLY	0	0.061	-0.001	17.313	0.003	0.003	0.000	0.000	0.000
116	D	146	DAS	-1	-0.888	-0.952	18.271	-0.053	-0.053	0.000	0.000	0.000
117	D	147	LYS	1	0.838	0.925	20.903	0.058	0.058	0.000	0.000	0.000
118	D	148	CYS	0	-0.034	0.019	21.657	-0.001	-0.001	0.000	0.000	0.000
119	D	149	HIS	0	0.077	0.036	18.936	-0.011	-0.011	0.000	0.000	0.000
120	D	150	SER	0	0.010	0.002	19.075	-0.009	-0.009	0.000	0.000	0.000
121	D	151	LEU	0	0.024	-0.012	18.829	-0.006	-0.006	0.000	0.000	0.000
122	D	152	VAL	0	-0.031	-0.003	13.802	-0.013	-0.013	0.000	0.000	0.000
123	D	153	GLY	0	0.011	0.015	11.774	-0.002	-0.002	0.000	0.000	0.000
124	D	154	LYS	1	0.766	0.901	12.568	0.112	0.112	0.000	0.000	0.000
125	D	155	PRO	0	0.006	0.009	14.401	0.008	0.008	0.000	0.000	0.000
126	D	156	LYS	1	0.833	0.930	15.405	0.156	0.156	0.000	0.000	0.000
127	D	157	ILE	0	0.020	0.006	18.428	-0.004	-0.004	0.000	0.000	0.000
128	D	158	PHE	0	0.008	-0.009	20.369	0.010	0.010	0.000	0.000	0.000
129	D	159	ILE	0	-0.007	0.005	22.935	-0.004	-0.004	0.000	0.000	0.000
130	D	160	ILE	0	0.015	-0.007	25.454	0.006	0.006	0.000	0.000	0.000
131	D	161	GLN	0	-0.029	0.001	27.974	-0.001	-0.001	0.000	0.000	0.000
132	D	162	ALA	0	0.014	-0.014	31.042	0.003	0.003	0.000	0.000	0.000
133	D	163	CYS	0	0.008	0.031	33.260	0.001	0.001	0.000	0.000	0.000
134	D	198	TYR	0	0.025	0.007	25.309	0.001	0.001	0.000	0.000	0.000
135	D	199	THR	0	-0.001	0.002	23.805	0.007	0.007	0.000	0.000	0.000
136	D	200	LEU	0	0.014	0.013	19.282	-0.008	-0.008	0.000	0.000	0.000
137	D	201	PRO	0	0.011	-0.010	16.447	0.006	0.006	0.000	0.000	0.000
138	D	202	ALA	0	0.032	0.021	18.292	0.004	0.004	0.000	0.000	0.000
139	D	203	GLY	0	-0.024	-0.024	15.705	0.013	0.013	0.000	0.000	0.000
140	D	204	ALA	0	0.039	0.015	10.995	-0.010	-0.010	0.000	0.000	0.000
141	D	205	ASP	-1	-0.813	-0.870	10.781	-0.237	-0.237	0.000	0.000	0.000
142	D	206	PHE	0	-0.034	-0.005	12.996	0.017	0.017	0.000	0.000	0.000
143	D	207	LEU	0	-0.006	-0.006	15.151	-0.015	-0.015	0.000	0.000	0.000
144	D	208	MET	0	-0.033	0.005	17.294	0.010	0.010	0.000	0.000	0.000
145	D	209	CYS	0	-0.019	-0.008	20.541	-0.008	-0.008	0.000	0.000	0.000
146	D	210	TYR	0	0.006	-0.022	22.109	0.009	0.009	0.000	0.000	0.000
147	D	211	SER	0	-0.016	-0.028	25.851	-0.002	-0.002	0.000	0.000	0.000
148	D	212	VAL	0	0.002	0.010	27.815	0.003	0.003	0.000	0.000	0.000
149	D	222	THR	0	0.032	0.005	41.686	0.000	0.000	0.000	0.000	0.000
150	D	223	VAL	0	0.043	0.014	42.023	-0.001	-0.001	0.000	0.000	0.000
151	D	224	ASN	0	-0.010	-0.001	41.860	0.000	0.000	0.000	0.000	0.000
152	D	225	GLY	0	0.014	0.029	38.193	-0.003	-0.003	0.000	0.000	0.000
153	D	226	SER	0	-0.051	-0.058	34.896	0.000	0.000	0.000	0.000	0.000
154	D	227	TRP	0	0.046	0.005	34.572	-0.003	-0.003	0.000	0.000	0.000
155	D	228	TYR	0	0.071	0.035	25.045	-0.001	-0.001	0.000	0.000	0.000
156	D	229	ILE	0	0.008	0.011	30.262	-0.005	-0.005	0.000	0.000	0.000
157	D	230	GLN	0	-0.038	-0.043	31.943	-0.004	-0.004	0.000	0.000	0.000
158	D	231	ASP	-1	-0.785	-0.891	30.648	-0.072	-0.072	0.000	0.000	0.000
159	D	232	LEU	0	-0.004	-0.006	25.162	-0.005	-0.005	0.000	0.000	0.000
160	D	233	CYS	0	-0.043	-0.017	28.276	-0.005	-0.005	0.000	0.000	0.000
161	D	234	GLU	-1	-0.966	-0.978	30.689	-0.072	-0.072	0.000	0.000	0.000
162	D	235	MET	0	-0.048	-0.032	26.465	-0.003	-0.003	0.000	0.000	0.000
163	D	236	LEU	0	-0.010	-0.006	24.833	-0.006	-0.006	0.000	0.000	0.000
164	D	237	GLY	0	-0.023	-0.012	27.405	-0.003	-0.003	0.000	0.000	0.000
165	D	238	LYS	1	0.916	0.969	29.383	0.080	0.080	0.000	0.000	0.000
166	D	239	TYR	0	0.035	-0.003	24.437	0.002	0.002	0.000	0.000	0.000
167	D	240	GLY	0	0.030	0.032	24.033	-0.012	-0.012	0.000	0.000	0.000
168	D	241	SER	0	-0.004	-0.001	23.196	-0.010	-0.010	0.000	0.000	0.000
169	D	242	SER	0	-0.017	-0.026	22.957	-0.004	-0.004	0.000	0.000	0.000
170	D	243	LEU	0	-0.022	-0.021	20.229	-0.013	-0.013	0.000	0.000	0.000
171	D	244	GLU	-1	-0.817	-0.855	13.892	-0.281	-0.281	0.000	0.000	0.000
172	D	245	PHE	0	0.050	-0.002	17.255	0.015	0.015	0.000	0.000	0.000
173	D	246	THR	0	-0.023	-0.045	14.505	0.013	0.013	0.000	0.000	0.000
174	D	247	GLU	-1	-0.841	-0.911	17.126	-0.210	-0.210	0.000	0.000	0.000
175	D	248	LEU	0	-0.040	-0.017	18.677	0.019	0.019	0.000	0.000	0.000
176	D	249	LEU	0	0.009	-0.010	19.092	0.014	0.014	0.000	0.000	0.000
177	D	250	THR	0	-0.018	-0.011	19.099	0.012	0.012	0.000	0.000	0.000
178	D	251	LEU	0	-0.041	-0.025	21.806	0.013	0.013	0.000	0.000	0.000
179	D	252	VAL	0	-0.021	0.006	24.729	0.010	0.010	0.000	0.000	0.000
180	D	253	ASN	0	0.023	0.010	22.625	0.011	0.011	0.000	0.000	0.000
181	D	254	ARG	1	0.974	0.994	25.138	0.106	0.106	0.000	0.000	0.000
182	D	255	LYS	1	0.882	0.941	27.875	0.080	0.080	0.000	0.000	0.000
183	D	256	VAL	0	0.002	-0.013	29.929	0.005	0.005	0.000	0.000	0.000
184	D	257	GLU	-1	-0.997	-0.989	29.729	-0.064	-0.064	0.000	0.000	0.000
185	D	258	GLN	0	-0.041	-0.016	31.714	0.006	0.006	0.000	0.000	0.000
186	D	259	ARG	1	0.818	0.937	34.080	0.063	0.063	0.000	0.000	0.000
187	D	275	VAL	0	-0.005	-0.017	27.186	0.001	0.001	0.000	0.000	0.000
188	D	276	PRO	0	-0.030	0.009	26.552	0.000	0.000	0.000	0.000	0.000
189	D	277	CYS	0	0.019	-0.002	22.954	-0.006	-0.006	0.000	0.000	0.000
190	D	278	PHE	0	-0.020	-0.006	16.086	0.001	0.001	0.000	0.000	0.000
191	D	279	ALA	0	0.036	0.019	17.656	-0.003	-0.003	0.000	0.000	0.000
192	D	280	SER	0	0.008	-0.007	12.418	0.007	0.007	0.000	0.000	0.000
193	D	281	MET	0	-0.006	0.013	11.828	-0.001	-0.001	0.000	0.000	0.000
194	D	282	LEU	0	-0.038	-0.012	10.898	-0.005	-0.005	0.000	0.000	0.000
195	D	283	THR	0	-0.030	-0.024	6.114	-0.034	-0.034	0.000	0.000	0.000
196	D	284	LYS	1	0.921	0.979	5.917	0.290	0.290	0.000	0.000	0.000
197	D	285	LYS	1	0.930	0.981	8.364	0.410	0.410	0.000	0.000	0.000
198	D	286	LEU	0	-0.016	-0.018	11.426	0.013	0.013	0.000	0.000	0.000
199	D	287	HIS	0	-0.007	-0.001	14.717	-0.024	-0.024	0.000	0.000	0.000
200	D	288	PHE	0	-0.002	-0.012	17.899	0.002	0.002	0.000	0.000	0.000
201	D	289	PHE	0	-0.011	0.010	17.343	0.008	0.008	0.000	0.000	0.000
202	D	290	PRO	0	0.030	0.006	22.336	0.001	0.001	0.000	0.000	0.000
203	D	291	LYS	1	0.807	0.905	22.341	0.126	0.126	0.000	0.000	0.000
204	D	292	SER	0	0.013	0.019	25.018	0.006	0.006	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(D:31:PHE)