FMO DATABASE

FMODB ID: 94932

Calculation Name: 1K88-B-Xray372

Preferred Name: Caspase-7

Target Type: SINGLE PROTEIN

Ligand Name:

ligand 3-letter code:

PDB ID: 1K88

Chain ID: B

ChEMBL ID: CHEMBL3468

UniProt ID: P55210

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	234
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3053880.123779
FMO2-HF: Nuclear repulsion	2958609.030463
FMO2-HF: Total energy	-95271.093317
FMO2-MP2: Total energy	-95543.083952

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:56:PRO)

Summations of interaction energy for fragment #1(B:56:PRO)

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.
-24.366	-17.149	6.263	-5.574	-7.905	0.007

Interaction energy analysis for fragmet #1(B:56:PRO)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.034 / q_NPA : 0.011

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	58	TYR	0	0.003	-0.006	2.314	-12.647	-8.889	3.861	-2.987	-4.632	0.024
4	B	59	GLN	0	0.018	0.030	2.351	-9.533	-6.146	2.404	-2.577	-3.214	-0.017
5	B	60	TYR	0	-0.004	-0.060	4.788	0.112	0.075	-0.001	-0.007	0.046	0.000
6	B	61	ASN	0	-0.008	0.001	6.213	-0.557	-0.557	0.000	0.000	0.000	0.000
7	B	62	MET	0	0.038	0.015	7.774	0.199	0.199	0.000	0.000	0.000	0.000
8	B	63	ASN	0	-0.063	-0.022	9.540	0.019	0.019	0.000	0.000	0.000	0.000
9	B	64	PHE	0	-0.031	-0.018	11.333	0.080	0.080	0.000	0.000	0.000	0.000
10	B	65	GLU	-1	-0.849	-0.896	14.728	-0.143	-0.143	0.000	0.000	0.000	0.000
11	B	66	LYS	1	0.848	0.920	17.507	0.133	0.133	0.000	0.000	0.000	0.000
12	B	67	LEU	0	0.033	0.034	14.630	0.000	0.000	0.000	0.000	0.000	0.000
13	B	68	GLY	0	0.100	0.036	16.111	0.015	0.015	0.000	0.000	0.000	0.000
14	B	69	LYS	1	0.811	0.898	18.899	0.047	0.047	0.000	0.000	0.000	0.000
15	B	70	CYS	0	-0.047	-0.013	21.751	0.008	0.008	0.000	0.000	0.000	0.000
16	B	71	ILE	0	-0.010	0.000	23.630	0.001	0.001	0.000	0.000	0.000	0.000
17	B	72	ILE	0	0.040	0.028	26.737	0.006	0.006	0.000	0.000	0.000	0.000
18	B	73	ILE	0	-0.005	-0.015	29.081	0.002	0.002	0.000	0.000	0.000	0.000
19	B	74	ASN	0	0.008	0.003	32.374	0.003	0.003	0.000	0.000	0.000	0.000
20	B	75	ASN	0	-0.006	-0.015	34.806	-0.002	-0.002	0.000	0.000	0.000	0.000
21	B	76	LYS	1	0.860	0.922	37.640	0.030	0.030	0.000	0.000	0.000	0.000
22	B	77	ASN	0	-0.061	-0.070	40.115	0.001	0.001	0.000	0.000	0.000	0.000
23	B	78	PHE	0	-0.023	-0.008	39.177	0.000	0.000	0.000	0.000	0.000	0.000
24	B	79	ASP	-1	-0.801	-0.881	45.024	-0.006	-0.006	0.000	0.000	0.000	0.000
25	B	80	LYS	1	0.984	0.979	48.281	0.005	0.005	0.000	0.000	0.000	0.000
26	B	81	VAL	0	-0.021	-0.007	50.248	0.001	0.001	0.000	0.000	0.000	0.000
27	B	82	THR	0	-0.004	-0.012	44.987	0.001	0.001	0.000	0.000	0.000	0.000
28	B	83	GLY	0	-0.001	0.010	47.145	0.001	0.001	0.000	0.000	0.000	0.000
29	B	84	MET	0	-0.037	0.004	41.965	0.000	0.000	0.000	0.000	0.000	0.000
30	B	85	GLY	0	0.009	0.001	45.172	-0.001	-0.001	0.000	0.000	0.000	0.000
31	B	86	VAL	0	-0.035	-0.021	43.678	0.000	0.000	0.000	0.000	0.000	0.000
32	B	87	ARG	1	0.901	0.958	34.843	0.018	0.018	0.000	0.000	0.000	0.000
33	B	88	ASN	0	-0.038	-0.037	39.701	-0.005	-0.005	0.000	0.000	0.000	0.000
34	B	89	GLY	0	0.082	0.045	38.389	0.001	0.001	0.000	0.000	0.000	0.000
35	B	90	THR	0	0.041	0.013	35.383	-0.003	-0.003	0.000	0.000	0.000	0.000
36	B	91	ASP	-1	-0.819	-0.890	34.902	-0.037	-0.037	0.000	0.000	0.000	0.000
37	B	92	LYS	1	0.752	0.862	33.933	0.054	0.054	0.000	0.000	0.000	0.000
38	B	93	ASP	-1	-0.690	-0.843	31.356	-0.044	-0.044	0.000	0.000	0.000	0.000
39	B	94	ALA	0	0.032	0.007	30.265	-0.006	-0.006	0.000	0.000	0.000	0.000
40	B	95	GLU	-1	-0.843	-0.905	30.467	-0.077	-0.077	0.000	0.000	0.000	0.000
41	B	96	ALA	0	0.034	0.018	28.958	-0.007	-0.007	0.000	0.000	0.000	0.000
42	B	97	LEU	0	0.046	0.005	25.351	-0.010	-0.010	0.000	0.000	0.000	0.000
43	B	98	PHE	0	-0.032	-0.018	25.629	-0.011	-0.011	0.000	0.000	0.000	0.000
44	B	99	LYS	1	0.791	0.908	26.448	0.074	0.074	0.000	0.000	0.000	0.000
45	B	100	CYS	0	0.020	0.036	22.720	-0.012	-0.012	0.000	0.000	0.000	0.000
46	B	101	PHE	0	0.048	-0.002	20.079	-0.017	-0.017	0.000	0.000	0.000	0.000
47	B	102	ARG	1	0.959	0.985	21.165	0.111	0.111	0.000	0.000	0.000	0.000
48	B	103	SER	0	-0.117	-0.077	22.311	-0.017	-0.017	0.000	0.000	0.000	0.000
49	B	104	LEU	0	-0.045	-0.017	16.668	-0.021	-0.021	0.000	0.000	0.000	0.000
50	B	105	GLY	0	0.030	0.023	17.440	-0.035	-0.035	0.000	0.000	0.000	0.000
51	B	106	PHE	0	-0.049	-0.033	17.073	0.004	0.004	0.000	0.000	0.000	0.000
52	B	107	ASP	-1	-0.860	-0.938	20.641	-0.122	-0.122	0.000	0.000	0.000	0.000
53	B	108	VAL	0	-0.068	-0.040	23.793	0.014	0.014	0.000	0.000	0.000	0.000
54	B	109	ILE	0	-0.029	-0.006	25.840	0.003	0.003	0.000	0.000	0.000	0.000
55	B	110	VAL	0	-0.014	-0.012	28.994	0.002	0.002	0.000	0.000	0.000	0.000
56	B	111	TYR	0	0.007	0.006	30.801	0.002	0.002	0.000	0.000	0.000	0.000
57	B	112	ASN	0	0.023	-0.004	34.496	-0.001	-0.001	0.000	0.000	0.000	0.000
58	B	113	ASP	-1	-0.766	-0.856	37.361	-0.018	-0.018	0.000	0.000	0.000	0.000
59	B	114	CYS	0	-0.030	-0.004	36.650	0.001	0.001	0.000	0.000	0.000	0.000
60	B	115	SER	0	0.024	0.020	38.713	0.001	0.001	0.000	0.000	0.000	0.000
61	B	116	CYS	0	-0.014	-0.011	38.556	-0.001	-0.001	0.000	0.000	0.000	0.000
62	B	117	ALA	0	0.004	0.007	38.190	0.001	0.001	0.000	0.000	0.000	0.000
63	B	118	LYS	1	0.840	0.923	36.062	0.010	0.010	0.000	0.000	0.000	0.000
64	B	119	MET	0	0.018	0.023	34.264	-0.002	-0.002	0.000	0.000	0.000	0.000
65	B	120	GLN	0	0.043	0.013	33.612	0.000	0.000	0.000	0.000	0.000	0.000
66	B	121	ASP	-1	-0.840	-0.897	34.097	-0.003	-0.003	0.000	0.000	0.000	0.000
67	B	122	LEU	0	-0.038	-0.009	31.396	0.000	0.000	0.000	0.000	0.000	0.000
68	B	123	LEU	0	0.023	0.006	27.988	-0.003	-0.003	0.000	0.000	0.000	0.000
69	B	124	LYS	1	0.803	0.899	29.249	-0.012	-0.012	0.000	0.000	0.000	0.000
70	B	125	LYS	1	0.892	0.936	30.508	0.002	0.002	0.000	0.000	0.000	0.000
71	B	126	ALA	0	0.032	0.027	26.755	-0.001	-0.001	0.000	0.000	0.000	0.000
72	B	127	SER	0	-0.078	-0.049	26.023	0.001	0.001	0.000	0.000	0.000	0.000
73	B	128	GLU	-1	-0.808	-0.893	26.946	0.017	0.017	0.000	0.000	0.000	0.000
74	B	129	GLU	-1	-0.805	-0.867	26.286	-0.042	-0.042	0.000	0.000	0.000	0.000
75	B	130	ASP	-1	-0.811	-0.895	23.723	-0.016	-0.016	0.000	0.000	0.000	0.000
76	B	131	HIS	0	-0.044	-0.030	20.166	-0.020	-0.020	0.000	0.000	0.000	0.000
77	B	132	THR	0	-0.027	-0.044	19.360	-0.005	-0.005	0.000	0.000	0.000	0.000
78	B	133	ASN	0	-0.060	-0.049	18.202	-0.004	-0.004	0.000	0.000	0.000	0.000
79	B	134	ALA	0	0.011	0.004	17.469	-0.030	-0.030	0.000	0.000	0.000	0.000
80	B	135	ALA	0	0.025	0.016	12.243	0.023	0.023	0.000	0.000	0.000	0.000
81	B	136	CYS	0	-0.094	-0.049	13.869	0.037	0.037	0.000	0.000	0.000	0.000
82	B	137	PHE	0	0.018	0.013	15.969	-0.004	-0.004	0.000	0.000	0.000	0.000
83	B	138	ALA	0	0.010	0.011	19.049	0.009	0.009	0.000	0.000	0.000	0.000
84	B	139	CYS	0	-0.076	-0.033	21.165	0.001	0.001	0.000	0.000	0.000	0.000
85	B	140	ILE	0	0.001	-0.001	23.577	0.004	0.004	0.000	0.000	0.000	0.000
86	B	141	LEU	0	0.000	0.004	26.804	-0.001	-0.001	0.000	0.000	0.000	0.000
87	B	142	LEU	0	-0.035	-0.017	29.866	0.000	0.000	0.000	0.000	0.000	0.000
88	B	143	SER	0	-0.029	-0.044	32.745	-0.001	-0.001	0.000	0.000	0.000	0.000
89	B	144	HIS	0	0.023	0.012	35.755	0.001	0.001	0.000	0.000	0.000	0.000
90	B	145	GLY	0	-0.044	-0.043	35.830	0.001	0.001	0.000	0.000	0.000	0.000
91	B	146	GLU	-1	-0.815	-0.874	36.839	0.014	0.014	0.000	0.000	0.000	0.000
92	B	147	GLU	-1	-0.779	-0.858	35.825	0.032	0.032	0.000	0.000	0.000	0.000
93	B	148	ASN	0	-0.049	-0.034	33.677	0.006	0.006	0.000	0.000	0.000	0.000
94	B	149	VAL	0	-0.010	-0.024	34.759	0.001	0.001	0.000	0.000	0.000	0.000
95	B	150	ILE	0	0.005	0.006	32.847	-0.002	-0.002	0.000	0.000	0.000	0.000
96	B	151	TYR	0	0.015	-0.010	36.041	0.001	0.001	0.000	0.000	0.000	0.000
97	B	152	GLY	0	0.031	0.024	37.853	-0.003	-0.003	0.000	0.000	0.000	0.000
98	B	153	LYS	1	0.785	0.867	39.675	0.009	0.009	0.000	0.000	0.000	0.000
99	B	154	ASP	-1	-0.793	-0.896	42.519	0.001	0.001	0.000	0.000	0.000	0.000
100	B	155	GLY	0	0.013	0.011	43.124	0.001	0.001	0.000	0.000	0.000	0.000
101	B	156	VAL	0	0.018	0.012	39.190	-0.001	-0.001	0.000	0.000	0.000	0.000
102	B	157	THR	0	0.021	0.003	36.588	0.000	0.000	0.000	0.000	0.000	0.000
103	B	158	PRO	0	-0.009	-0.007	35.166	-0.001	-0.001	0.000	0.000	0.000	0.000
104	B	159	ILE	0	0.047	0.028	29.193	0.000	0.000	0.000	0.000	0.000	0.000
105	B	160	LYS	1	0.865	0.928	29.201	-0.082	-0.082	0.000	0.000	0.000	0.000
106	B	161	ASP	-1	-0.813	-0.905	30.202	0.047	0.047	0.000	0.000	0.000	0.000
107	B	162	LEU	0	0.012	0.031	30.806	-0.003	-0.003	0.000	0.000	0.000	0.000
108	B	163	THR	0	-0.010	-0.018	26.078	0.000	0.000	0.000	0.000	0.000	0.000
109	B	164	ALA	0	-0.018	-0.022	26.357	0.006	0.006	0.000	0.000	0.000	0.000
110	B	165	HIS	0	-0.022	-0.003	28.352	0.009	0.009	0.000	0.000	0.000	0.000
111	B	166	PHE	0	0.070	0.012	23.131	0.002	0.002	0.000	0.000	0.000	0.000
112	B	167	ARG	1	0.775	0.911	23.029	-0.113	-0.113	0.000	0.000	0.000	0.000
113	B	168	GLY	0	0.112	0.045	22.759	-0.011	-0.011	0.000	0.000	0.000	0.000
114	B	169	ALA	0	-0.034	-0.021	23.402	-0.006	-0.006	0.000	0.000	0.000	0.000
115	B	170	ARG	1	0.815	0.888	26.606	-0.063	-0.063	0.000	0.000	0.000	0.000
116	B	171	CYS	0	-0.009	0.015	23.820	-0.009	-0.009	0.000	0.000	0.000	0.000
117	B	172	LYS	1	0.860	0.914	22.712	-0.074	-0.074	0.000	0.000	0.000	0.000
118	B	173	THR	0	0.028	0.020	21.212	0.013	0.013	0.000	0.000	0.000	0.000
119	B	174	LEU	0	0.015	0.004	18.499	-0.016	-0.016	0.000	0.000	0.000	0.000
120	B	175	LEU	0	-0.018	-0.003	18.462	0.022	0.022	0.000	0.000	0.000	0.000
121	B	176	GLU	-1	-0.965	-0.978	13.549	0.247	0.247	0.000	0.000	0.000	0.000
122	B	177	LYS	1	0.821	0.952	12.834	0.045	0.045	0.000	0.000	0.000	0.000
123	B	178	PRO	0	-0.039	-0.006	12.038	0.026	0.026	0.000	0.000	0.000	0.000
124	B	179	LYS	1	0.818	0.920	14.894	-0.171	-0.171	0.000	0.000	0.000	0.000
125	B	180	LEU	0	-0.005	-0.007	15.566	0.020	0.020	0.000	0.000	0.000	0.000
126	B	181	PHE	0	-0.009	-0.009	19.631	-0.016	-0.016	0.000	0.000	0.000	0.000
127	B	182	PHE	0	0.041	0.015	18.935	0.010	0.010	0.000	0.000	0.000	0.000
128	B	183	ILE	0	-0.015	-0.019	24.548	-0.002	-0.002	0.000	0.000	0.000	0.000
129	B	184	GLN	0	0.043	0.053	28.153	-0.001	-0.001	0.000	0.000	0.000	0.000
130	B	185	ALA	0	0.011	0.005	30.667	-0.002	-0.002	0.000	0.000	0.000	0.000
131	B	186	ALA	0	0.022	0.003	33.032	-0.001	-0.001	0.000	0.000	0.000	0.000
132	B	187	ARG	1	0.823	0.891	35.816	-0.020	-0.020	0.000	0.000	0.000	0.000
133	B	188	GLY	0	0.012	0.000	39.198	-0.002	-0.002	0.000	0.000	0.000	0.000
134	B	189	THR	0	0.020	0.022	41.983	0.001	0.001	0.000	0.000	0.000	0.000
135	B	204	ASP	-1	-0.801	-0.894	37.839	0.018	0.018	0.000	0.000	0.000	0.000
136	B	205	THR	0	0.001	0.005	32.971	-0.002	-0.002	0.000	0.000	0.000	0.000
137	B	206	ASP	-1	-0.797	-0.867	32.034	0.029	0.029	0.000	0.000	0.000	0.000
138	B	207	ALA	0	-0.008	-0.006	32.743	0.003	0.003	0.000	0.000	0.000	0.000
139	B	208	ASN	0	0.049	0.014	27.939	0.001	0.001	0.000	0.000	0.000	0.000
140	B	209	PRO	0	-0.013	-0.015	27.884	0.010	0.010	0.000	0.000	0.000	0.000
141	B	210	ARG	1	0.981	0.991	20.229	-0.178	-0.178	0.000	0.000	0.000	0.000
142	B	211	TYR	0	0.034	0.010	27.698	-0.002	-0.002	0.000	0.000	0.000	0.000
143	B	212	LYS	1	0.800	0.914	30.557	-0.051	-0.051	0.000	0.000	0.000	0.000
144	B	213	ILE	0	0.075	0.039	24.328	-0.005	-0.005	0.000	0.000	0.000	0.000
145	B	214	PRO	0	-0.046	-0.013	24.439	0.007	0.007	0.000	0.000	0.000	0.000
146	B	215	VAL	0	-0.023	-0.010	23.253	0.007	0.007	0.000	0.000	0.000	0.000
147	B	216	GLU	-1	-0.779	-0.891	21.904	0.132	0.132	0.000	0.000	0.000	0.000
148	B	217	ALA	0	0.051	0.024	16.863	-0.001	-0.001	0.000	0.000	0.000	0.000
149	B	218	ASP	-1	-0.747	-0.832	13.830	0.359	0.359	0.000	0.000	0.000	0.000
150	B	219	PHE	0	-0.022	0.000	16.132	-0.055	-0.055	0.000	0.000	0.000	0.000
151	B	220	LEU	0	-0.004	-0.013	15.664	0.032	0.032	0.000	0.000	0.000	0.000
152	B	221	PHE	0	0.007	-0.011	18.828	-0.024	-0.024	0.000	0.000	0.000	0.000
153	B	222	ALA	0	0.034	0.018	21.394	0.009	0.009	0.000	0.000	0.000	0.000
154	B	223	TYR	0	-0.087	-0.046	23.286	-0.012	-0.012	0.000	0.000	0.000	0.000
155	B	224	SER	0	-0.003	-0.011	27.076	0.004	0.004	0.000	0.000	0.000	0.000
156	B	225	THR	0	-0.027	-0.035	29.177	0.001	0.001	0.000	0.000	0.000	0.000
157	B	226	VAL	0	0.035	0.014	31.070	-0.001	-0.001	0.000	0.000	0.000	0.000
158	B	227	PRO	0	0.026	0.022	33.631	-0.004	-0.004	0.000	0.000	0.000	0.000
159	B	228	GLY	0	-0.036	-0.013	35.991	-0.003	-0.003	0.000	0.000	0.000	0.000
160	B	229	TYR	0	-0.071	-0.062	36.652	-0.002	-0.002	0.000	0.000	0.000	0.000
161	B	230	TYR	0	0.035	0.025	39.839	0.001	0.001	0.000	0.000	0.000	0.000
162	B	231	SER	0	-0.065	-0.054	40.500	-0.005	-0.005	0.000	0.000	0.000	0.000
163	B	232	TRP	0	0.059	0.049	42.501	0.002	0.002	0.000	0.000	0.000	0.000
164	B	233	ARG	1	0.858	0.912	43.606	0.025	0.025	0.000	0.000	0.000	0.000
165	B	234	SER	0	-0.005	0.018	43.193	0.000	0.000	0.000	0.000	0.000	0.000
166	B	235	PRO	0	0.052	0.016	38.649	0.000	0.000	0.000	0.000	0.000	0.000
167	B	236	GLY	0	0.008	0.007	40.044	0.002	0.002	0.000	0.000	0.000	0.000
168	B	237	ARG	1	0.923	0.956	37.465	0.035	0.035	0.000	0.000	0.000	0.000
169	B	238	GLY	0	0.023	0.024	34.638	-0.004	-0.004	0.000	0.000	0.000	0.000
170	B	239	SER	0	-0.048	-0.052	31.620	0.001	0.001	0.000	0.000	0.000	0.000
171	B	240	TRP	0	0.052	0.022	31.644	-0.007	-0.007	0.000	0.000	0.000	0.000
172	B	241	PHE	0	0.047	0.032	24.327	-0.007	-0.007	0.000	0.000	0.000	0.000
173	B	242	VAL	0	0.004	0.008	26.894	-0.007	-0.007	0.000	0.000	0.000	0.000
174	B	243	GLN	0	-0.003	-0.019	27.215	-0.014	-0.014	0.000	0.000	0.000	0.000
175	B	244	ALA	0	-0.012	-0.002	25.972	-0.011	-0.011	0.000	0.000	0.000	0.000
176	B	245	LEU	0	-0.003	-0.005	21.136	-0.012	-0.012	0.000	0.000	0.000	0.000
177	B	246	CYS	0	-0.055	-0.037	22.731	-0.015	-0.015	0.000	0.000	0.000	0.000
178	B	247	SER	0	-0.040	-0.036	24.041	-0.012	-0.012	0.000	0.000	0.000	0.000
179	B	248	ILE	0	-0.015	-0.002	19.408	-0.016	-0.016	0.000	0.000	0.000	0.000
180	B	249	LEU	0	0.007	0.002	17.718	-0.028	-0.028	0.000	0.000	0.000	0.000
181	B	250	GLU	-1	-0.809	-0.916	19.792	-0.202	-0.202	0.000	0.000	0.000	0.000
182	B	251	GLU	-1	-0.822	-0.874	21.100	-0.150	-0.150	0.000	0.000	0.000	0.000
183	B	252	HIS	0	0.013	-0.007	16.935	0.028	0.028	0.000	0.000	0.000	0.000
184	B	253	GLY	0	-0.006	0.002	15.669	-0.038	-0.038	0.000	0.000	0.000	0.000
185	B	254	LYS	1	0.791	0.909	14.197	0.237	0.237	0.000	0.000	0.000	0.000
186	B	255	ASP	-1	-0.834	-0.910	12.130	-0.458	-0.458	0.000	0.000	0.000	0.000
187	B	256	LEU	0	-0.054	-0.014	11.397	-0.066	-0.066	0.000	0.000	0.000	0.000
188	B	257	GLU	-1	-0.735	-0.857	8.600	0.021	0.021	0.000	0.000	0.000	0.000
189	B	258	ILE	0	0.008	-0.011	10.937	0.072	0.072	0.000	0.000	0.000	0.000
190	B	259	MET	0	-0.004	-0.005	12.995	0.022	0.022	0.000	0.000	0.000	0.000
191	B	260	GLN	0	0.020	0.029	10.079	-0.031	-0.031	0.000	0.000	0.000	0.000
192	B	261	ILE	0	-0.020	-0.005	15.009	0.015	0.015	0.000	0.000	0.000	0.000
193	B	262	LEU	0	0.026	-0.007	17.106	0.015	0.015	0.000	0.000	0.000	0.000
194	B	263	THR	0	-0.030	-0.017	17.519	0.019	0.019	0.000	0.000	0.000	0.000
195	B	264	ARG	1	0.886	0.948	18.011	0.184	0.184	0.000	0.000	0.000	0.000
196	B	265	VAL	0	-0.039	-0.004	21.115	0.003	0.003	0.000	0.000	0.000	0.000
197	B	266	ASN	0	0.003	-0.013	22.397	-0.001	-0.001	0.000	0.000	0.000	0.000
198	B	267	ASP	-1	-0.811	-0.892	23.826	-0.034	-0.034	0.000	0.000	0.000	0.000
199	B	268	ARG	1	0.759	0.863	24.849	0.101	0.101	0.000	0.000	0.000	0.000
200	B	269	VAL	0	0.001	-0.009	27.054	0.001	0.001	0.000	0.000	0.000	0.000
201	B	270	ALA	0	0.006	0.001	28.329	0.003	0.003	0.000	0.000	0.000	0.000
202	B	271	ARG	1	0.828	0.884	26.562	0.054	0.054	0.000	0.000	0.000	0.000
203	B	272	HIS	0	-0.077	-0.025	31.163	-0.006	-0.006	0.000	0.000	0.000	0.000
204	B	273	PHE	0	0.018	0.025	33.335	0.000	0.000	0.000	0.000	0.000	0.000
205	B	274	GLU	-1	-0.825	-0.929	35.132	-0.018	-0.018	0.000	0.000	0.000	0.000
206	B	275	SER	0	-0.084	-0.031	34.910	0.003	0.003	0.000	0.000	0.000	0.000
207	B	276	GLN	0	-0.010	-0.031	34.877	0.001	0.001	0.000	0.000	0.000	0.000
208	B	277	SER	0	0.031	0.025	38.736	0.001	0.001	0.000	0.000	0.000	0.000
209	B	278	ASP	-1	-0.871	-0.934	41.636	0.000	0.000	0.000	0.000	0.000	0.000
210	B	279	ASP	-1	-0.885	-0.935	45.007	-0.011	-0.011	0.000	0.000	0.000	0.000
211	B	280	PRO	0	0.008	-0.016	45.441	0.000	0.000	0.000	0.000	0.000	0.000
212	B	281	HIS	1	0.779	0.898	45.462	0.012	0.012	0.000	0.000	0.000	0.000
213	B	282	PHE	0	-0.011	-0.008	40.841	-0.002	-0.002	0.000	0.000	0.000	0.000
214	B	283	HIS	0	-0.001	0.021	41.174	0.001	0.001	0.000	0.000	0.000	0.000
215	B	284	GLU	-1	-0.814	-0.895	40.537	-0.004	-0.004	0.000	0.000	0.000	0.000
216	B	285	LYS	1	0.761	0.854	39.182	-0.010	-0.010	0.000	0.000	0.000	0.000
217	B	286	LYS	1	0.827	0.924	33.830	0.002	0.002	0.000	0.000	0.000	0.000
218	B	287	GLN	0	-0.028	-0.017	33.120	0.002	0.002	0.000	0.000	0.000	0.000
219	B	288	ILE	0	-0.029	-0.020	26.437	-0.005	-0.005	0.000	0.000	0.000	0.000
220	B	289	PRO	0	-0.002	0.013	25.283	0.004	0.004	0.000	0.000	0.000	0.000
221	B	290	CYS	0	-0.030	0.003	25.629	0.010	0.010	0.000	0.000	0.000	0.000
222	B	291	VAL	0	-0.003	-0.006	19.087	-0.006	-0.006	0.000	0.000	0.000	0.000
223	B	292	VAL	0	-0.033	-0.020	21.468	0.021	0.021	0.000	0.000	0.000	0.000
224	B	293	SER	0	0.040	0.019	14.918	-0.007	-0.007	0.000	0.000	0.000	0.000
225	B	294	MET	0	-0.048	-0.018	17.552	0.004	0.004	0.000	0.000	0.000	0.000
226	B	295	LEU	0	-0.023	0.005	12.278	0.005	0.005	0.000	0.000	0.000	0.000
227	B	296	THR	0	-0.034	-0.032	12.137	0.081	0.081	0.000	0.000	0.000	0.000
228	B	297	LYS	1	0.787	0.896	6.533	-1.966	-1.966	0.000	0.000	0.000	0.000
229	B	298	GLU	-1	-0.863	-0.906	4.724	0.323	0.432	-0.001	-0.003	-0.105	0.000
230	B	299	LEU	0	-0.039	-0.042	7.458	-0.107	-0.107	0.000	0.000	0.000	0.000
231	B	300	TYR	0	0.000	-0.017	5.352	-0.059	-0.059	0.000	0.000	0.000	0.000
232	B	301	PHE	0	-0.016	-0.029	9.648	-0.011	-0.011	0.000	0.000	0.000	0.000
233	B	302	SER	0	0.029	0.037	9.558	0.037	0.037	0.000	0.000	0.000	0.000
234	B	303	GLN	0	-0.020	-0.011	7.723	-0.149	-0.149	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(B:56:PRO)