FMO DATABASE

FMODB ID: 1745Z

Calculation Name: 3CDK-B-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3CDK

Chain ID: B

ChEMBL ID:

UniProt ID: P42315

Base Structure: X-ray

Registration Date: 2023-06-21

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	OptHSide
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	213
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2339124.869901
FMO2-HF: Nuclear repulsion	2256199.940377
FMO2-HF: Total energy	-82924.929524
FMO2-MP2: Total energy	-83159.035469

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:1:MET)

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

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.
-5.693	1.713	1.766	-3.618	-5.552	-1.7347234759768E-18

Interaction energy analysis for fragmet #1(B:1:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.060 / q_NPA : 0.005

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	3	GLU	-1	-0.861	-0.921	3.290	-1.632	1.542	-0.016	-1.492	-1.666	-0.001
4	B	4	ALA	0	0.016	0.015	2.647	-0.296	0.494	0.434	-0.377	-0.847	0.000
5	B	5	ARG	1	1.026	0.993	3.248	0.393	1.279	0.059	-0.207	-0.737	0.000
6	B	6	LYS	1	0.970	0.995	6.001	0.572	0.572	0.000	0.000	0.000	0.000
7	B	7	ARG	1	0.789	0.867	6.989	0.747	0.747	0.000	0.000	0.000	0.000
8	B	8	MET	0	-0.034	0.001	6.076	0.140	0.140	0.000	0.000	0.000	0.000
9	B	9	VAL	0	0.027	0.004	9.932	0.067	0.067	0.000	0.000	0.000	0.000
10	B	10	LYS	1	0.858	0.923	11.964	0.166	0.166	0.000	0.000	0.000	0.000
11	B	11	ARG	1	0.720	0.823	13.427	0.126	0.126	0.000	0.000	0.000	0.000
12	B	12	ALA	0	0.018	0.014	14.470	0.027	0.027	0.000	0.000	0.000	0.000
13	B	13	VAL	0	0.033	0.027	16.258	0.017	0.017	0.000	0.000	0.000	0.000
14	B	14	GLN	0	-0.041	-0.021	18.206	0.001	0.001	0.000	0.000	0.000	0.000
15	B	15	GLU	-1	-0.767	-0.871	19.517	-0.042	-0.042	0.000	0.000	0.000	0.000
16	B	16	ILE	0	-0.010	-0.003	20.668	0.008	0.008	0.000	0.000	0.000	0.000
17	B	17	LYS	1	0.879	0.928	23.733	0.041	0.041	0.000	0.000	0.000	0.000
18	B	18	ASP	-1	-0.826	-0.932	27.182	-0.028	-0.028	0.000	0.000	0.000	0.000
19	B	19	GLY	0	-0.011	-0.002	29.782	0.002	0.002	0.000	0.000	0.000	0.000
20	B	20	MET	0	-0.096	-0.006	26.554	0.001	0.001	0.000	0.000	0.000	0.000
21	B	21	ASN	0	0.023	0.016	28.502	-0.001	-0.001	0.000	0.000	0.000	0.000
22	B	22	VAL	0	-0.035	-0.036	22.242	0.001	0.001	0.000	0.000	0.000	0.000
23	B	23	ASN	0	-0.023	-0.003	21.492	0.002	0.002	0.000	0.000	0.000	0.000
24	B	24	LEU	0	-0.011	0.000	17.640	0.001	0.001	0.000	0.000	0.000	0.000
25	B	25	GLY	0	0.051	0.033	16.874	0.002	0.002	0.000	0.000	0.000	0.000
26	B	26	ILE	0	0.029	-0.002	13.578	-0.011	-0.011	0.000	0.000	0.000	0.000
27	B	27	GLY	0	-0.031	-0.011	10.702	0.019	0.019	0.000	0.000	0.000	0.000
28	B	28	MET	0	-0.027	-0.032	7.985	-0.056	-0.056	0.000	0.000	0.000	0.000
29	B	29	PRO	0	0.012	0.003	10.168	-0.031	-0.031	0.000	0.000	0.000	0.000
30	B	30	THR	0	0.047	0.035	13.754	-0.011	-0.011	0.000	0.000	0.000	0.000
31	B	31	LEU	0	-0.030	-0.018	9.218	-0.017	-0.017	0.000	0.000	0.000	0.000
32	B	32	VAL	0	-0.018	-0.015	13.602	-0.001	-0.001	0.000	0.000	0.000	0.000
33	B	33	ALA	0	0.037	0.020	16.063	0.005	0.005	0.000	0.000	0.000	0.000
34	B	34	ASN	0	-0.037	-0.018	15.463	0.016	0.016	0.000	0.000	0.000	0.000
35	B	35	GLU	-1	-0.909	-0.939	15.552	-0.098	-0.098	0.000	0.000	0.000	0.000
36	B	36	ILE	0	0.007	0.003	18.597	-0.003	-0.003	0.000	0.000	0.000	0.000
37	B	37	PRO	0	-0.020	-0.015	21.736	0.003	0.003	0.000	0.000	0.000	0.000
38	B	38	ASP	-1	-0.836	-0.921	24.223	-0.037	-0.037	0.000	0.000	0.000	0.000
39	B	39	GLY	0	-0.106	-0.050	27.701	0.003	0.003	0.000	0.000	0.000	0.000
40	B	40	VAL	0	-0.087	-0.041	25.528	0.003	0.003	0.000	0.000	0.000	0.000
41	B	41	HIS	0	0.006	0.017	27.713	-0.001	-0.001	0.000	0.000	0.000	0.000
42	B	42	VAL	0	-0.004	0.012	25.167	0.001	0.001	0.000	0.000	0.000	0.000
43	B	43	MET	0	0.005	0.010	28.123	0.000	0.000	0.000	0.000	0.000	0.000
44	B	44	LEU	0	0.010	-0.004	22.175	0.000	0.000	0.000	0.000	0.000	0.000
45	B	45	GLN	0	-0.034	-0.040	25.211	0.001	0.001	0.000	0.000	0.000	0.000
46	B	46	SER	0	0.042	0.000	23.923	-0.003	-0.003	0.000	0.000	0.000	0.000
47	B	47	GLU	-1	-0.871	-0.932	21.955	-0.008	-0.008	0.000	0.000	0.000	0.000
48	B	48	ASN	0	-0.089	-0.035	25.077	0.002	0.002	0.000	0.000	0.000	0.000
49	B	49	GLY	0	-0.011	-0.012	27.265	0.001	0.001	0.000	0.000	0.000	0.000
50	B	50	LEU	0	0.022	0.016	26.993	0.000	0.000	0.000	0.000	0.000	0.000
51	B	51	LEU	0	-0.035	-0.006	28.104	-0.001	-0.001	0.000	0.000	0.000	0.000
52	B	52	GLY	0	0.031	-0.004	28.102	0.001	0.001	0.000	0.000	0.000	0.000
53	B	53	ILE	0	-0.021	-0.012	22.300	0.000	0.000	0.000	0.000	0.000	0.000
54	B	54	GLY	0	0.021	0.014	25.354	-0.001	-0.001	0.000	0.000	0.000	0.000
55	B	55	PRO	0	-0.026	-0.019	22.189	-0.002	-0.002	0.000	0.000	0.000	0.000
56	B	56	TYR	0	-0.065	-0.049	16.801	-0.001	-0.001	0.000	0.000	0.000	0.000
57	B	57	PRO	0	0.014	0.042	22.884	0.001	0.001	0.000	0.000	0.000	0.000
58	B	58	LEU	0	-0.052	-0.031	25.353	-0.001	-0.001	0.000	0.000	0.000	0.000
59	B	59	GLU	-1	-0.933	-0.976	25.382	-0.019	-0.019	0.000	0.000	0.000	0.000
60	B	60	GLY	0	-0.046	-0.027	27.451	0.002	0.002	0.000	0.000	0.000	0.000
61	B	61	THR	0	-0.102	-0.055	29.592	0.002	0.002	0.000	0.000	0.000	0.000
62	B	62	GLU	-1	-0.892	-0.939	26.492	-0.021	-0.021	0.000	0.000	0.000	0.000
63	B	63	ASP	-1	-0.849	-0.931	28.462	-0.012	-0.012	0.000	0.000	0.000	0.000
64	B	64	ALA	0	-0.064	-0.035	28.675	-0.001	-0.001	0.000	0.000	0.000	0.000
65	B	65	ASP	-1	-0.968	-0.967	29.536	-0.010	-0.010	0.000	0.000	0.000	0.000
66	B	66	LEU	0	-0.031	-0.013	27.723	0.000	0.000	0.000	0.000	0.000	0.000
67	B	67	ILE	0	-0.005	-0.018	23.777	-0.002	-0.002	0.000	0.000	0.000	0.000
68	B	68	ASN	0	0.022	0.004	18.737	0.006	0.006	0.000	0.000	0.000	0.000
69	B	69	ALA	0	0.069	0.033	19.965	0.002	0.002	0.000	0.000	0.000	0.000
70	B	70	GLY	0	-0.088	-0.057	17.591	0.006	0.006	0.000	0.000	0.000	0.000
71	B	71	LYS	1	0.798	0.901	18.439	0.007	0.007	0.000	0.000	0.000	0.000
72	B	72	GLU	-1	-0.829	-0.875	15.989	-0.074	-0.074	0.000	0.000	0.000	0.000
73	B	73	THR	0	0.030	0.029	20.741	0.003	0.003	0.000	0.000	0.000	0.000
74	B	74	ILE	0	-0.041	-0.025	21.804	-0.005	-0.005	0.000	0.000	0.000	0.000
75	B	75	THR	0	0.007	-0.002	24.317	0.004	0.004	0.000	0.000	0.000	0.000
76	B	76	GLU	-1	-0.879	-0.900	26.895	-0.018	-0.018	0.000	0.000	0.000	0.000
77	B	77	VAL	0	-0.008	-0.006	27.709	0.000	0.000	0.000	0.000	0.000	0.000
78	B	78	THR	0	-0.016	-0.037	30.492	0.002	0.002	0.000	0.000	0.000	0.000
79	B	79	GLY	0	-0.013	-0.005	33.602	-0.001	-0.001	0.000	0.000	0.000	0.000
80	B	80	ALA	0	-0.018	0.010	31.642	0.001	0.001	0.000	0.000	0.000	0.000
81	B	81	SER	0	-0.022	-0.011	32.816	0.002	0.002	0.000	0.000	0.000	0.000
82	B	82	TYR	0	-0.002	-0.032	30.535	-0.001	-0.001	0.000	0.000	0.000	0.000
83	B	83	PHE	0	-0.032	-0.010	30.435	0.001	0.001	0.000	0.000	0.000	0.000
84	B	84	ASP	-1	-0.806	-0.900	33.295	-0.003	-0.003	0.000	0.000	0.000	0.000
85	B	85	SER	0	0.040	-0.009	30.630	0.000	0.000	0.000	0.000	0.000	0.000
86	B	86	ALA	0	-0.061	-0.027	31.719	0.001	0.001	0.000	0.000	0.000	0.000
87	B	87	GLU	-1	-0.871	-0.942	34.379	-0.004	-0.004	0.000	0.000	0.000	0.000
88	B	88	SER	0	-0.043	-0.023	28.404	-0.001	-0.001	0.000	0.000	0.000	0.000
89	B	89	PHE	0	-0.032	-0.043	25.616	0.000	0.000	0.000	0.000	0.000	0.000
90	B	90	ALA	0	0.000	0.022	30.754	0.001	0.001	0.000	0.000	0.000	0.000
91	B	91	MET	0	0.023	0.024	30.802	0.000	0.000	0.000	0.000	0.000	0.000
92	B	92	ILE	0	-0.052	-0.021	26.095	0.000	0.000	0.000	0.000	0.000	0.000
93	B	93	ARG	1	0.864	0.913	29.333	-0.005	-0.005	0.000	0.000	0.000	0.000
94	B	94	GLY	0	-0.054	-0.015	31.353	0.001	0.001	0.000	0.000	0.000	0.000
95	B	95	GLY	0	0.027	0.029	31.370	0.000	0.000	0.000	0.000	0.000	0.000
96	B	96	HIS	0	-0.040	-0.032	32.315	-0.002	-0.002	0.000	0.000	0.000	0.000
97	B	97	ILE	0	-0.020	0.000	25.688	-0.002	-0.002	0.000	0.000	0.000	0.000
98	B	98	ASP	-1	-0.777	-0.901	28.328	-0.015	-0.015	0.000	0.000	0.000	0.000
99	B	99	LEU	0	-0.040	-0.016	21.767	0.000	0.000	0.000	0.000	0.000	0.000
100	B	100	ALA	0	0.045	0.029	21.459	-0.002	-0.002	0.000	0.000	0.000	0.000
101	B	101	ILE	0	-0.008	0.005	15.865	0.002	0.002	0.000	0.000	0.000	0.000
102	B	102	LEU	0	0.005	-0.009	15.836	0.000	0.000	0.000	0.000	0.000	0.000
103	B	103	GLY	0	0.062	0.031	11.817	0.002	0.002	0.000	0.000	0.000	0.000
104	B	104	GLY	0	0.031	0.001	11.146	-0.023	-0.023	0.000	0.000	0.000	0.000
105	B	105	MET	0	-0.116	-0.058	10.669	0.081	0.081	0.000	0.000	0.000	0.000
106	B	106	GLU	-1	-0.712	-0.839	12.075	0.222	0.222	0.000	0.000	0.000	0.000
107	B	107	VAL	0	-0.013	-0.004	14.821	-0.022	-0.022	0.000	0.000	0.000	0.000
108	B	108	SER	0	-0.012	-0.027	17.491	0.006	0.006	0.000	0.000	0.000	0.000
109	B	109	GLU	-1	-0.785	-0.902	20.882	0.028	0.028	0.000	0.000	0.000	0.000
110	B	110	GLN	0	-0.042	-0.025	23.493	-0.010	-0.010	0.000	0.000	0.000	0.000
111	B	111	GLY	0	0.038	0.027	22.097	-0.005	-0.005	0.000	0.000	0.000	0.000
112	B	112	ASP	-1	-0.846	-0.889	22.124	0.042	0.042	0.000	0.000	0.000	0.000
113	B	113	LEU	0	0.003	-0.001	15.800	0.010	0.010	0.000	0.000	0.000	0.000
114	B	114	ALA	0	0.058	0.038	17.160	-0.009	-0.009	0.000	0.000	0.000	0.000
115	B	115	ASN	0	-0.091	-0.047	14.045	0.023	0.023	0.000	0.000	0.000	0.000
116	B	116	TRP	0	0.073	0.029	14.989	-0.006	-0.006	0.000	0.000	0.000	0.000
117	B	117	MET	0	-0.046	-0.016	16.998	-0.007	-0.007	0.000	0.000	0.000	0.000
118	B	118	ILE	0	0.011	0.005	12.524	0.013	0.013	0.000	0.000	0.000	0.000
119	B	119	PRO	0	0.014	0.013	16.775	-0.012	-0.012	0.000	0.000	0.000	0.000
120	B	120	GLY	0	0.022	0.014	19.394	0.007	0.007	0.000	0.000	0.000	0.000
121	B	121	LYS	1	0.978	0.976	13.071	-0.166	-0.166	0.000	0.000	0.000	0.000
122	B	122	MET	0	-0.070	-0.057	14.489	-0.008	-0.008	0.000	0.000	0.000	0.000
123	B	123	VAL	0	0.058	0.038	17.404	-0.006	-0.006	0.000	0.000	0.000	0.000
124	B	124	LYS	1	0.934	0.988	15.830	-0.028	-0.028	0.000	0.000	0.000	0.000
125	B	125	GLY	0	0.041	0.015	19.204	-0.007	-0.007	0.000	0.000	0.000	0.000
126	B	126	MET	0	0.003	-0.006	19.022	0.003	0.003	0.000	0.000	0.000	0.000
127	B	127	GLY	0	-0.029	-0.011	20.588	-0.002	-0.002	0.000	0.000	0.000	0.000
128	B	128	GLY	0	0.108	0.044	21.825	0.001	0.001	0.000	0.000	0.000	0.000
129	B	129	ALA	0	-0.007	-0.001	18.931	-0.001	-0.001	0.000	0.000	0.000	0.000
130	B	130	MET	0	0.006	-0.004	20.934	-0.001	-0.001	0.000	0.000	0.000	0.000
131	B	131	ASP	-1	-0.852	-0.898	23.750	0.009	0.009	0.000	0.000	0.000	0.000
132	B	132	LEU	0	0.058	0.014	21.980	-0.001	-0.001	0.000	0.000	0.000	0.000
133	B	133	VAL	0	-0.097	-0.043	20.856	-0.001	-0.001	0.000	0.000	0.000	0.000
134	B	134	ASN	0	-0.073	-0.059	23.723	0.000	0.000	0.000	0.000	0.000	0.000
135	B	135	GLY	0	0.016	0.031	26.958	-0.001	-0.001	0.000	0.000	0.000	0.000
136	B	136	ALA	0	-0.027	-0.006	24.921	-0.002	-0.002	0.000	0.000	0.000	0.000
137	B	137	LYS	1	0.815	0.925	27.049	0.014	0.014	0.000	0.000	0.000	0.000
138	B	138	ARG	1	0.823	0.906	22.580	0.029	0.029	0.000	0.000	0.000	0.000
139	B	139	ILE	0	0.001	0.004	20.806	-0.002	-0.002	0.000	0.000	0.000	0.000
140	B	140	VAL	0	-0.001	-0.005	17.366	-0.001	-0.001	0.000	0.000	0.000	0.000
141	B	141	VAL	0	0.020	0.016	14.210	0.003	0.003	0.000	0.000	0.000	0.000
142	B	142	ILE	0	-0.028	0.002	11.602	-0.015	-0.015	0.000	0.000	0.000	0.000
143	B	143	MET	0	-0.085	-0.044	9.673	0.044	0.044	0.000	0.000	0.000	0.000
144	B	144	GLU	-1	-0.809	-0.889	4.041	3.241	5.102	0.140	-0.942	-1.059	-0.008
145	B	145	HIS	0	0.061	0.025	7.797	-0.008	-0.008	0.000	0.000	0.000	0.000
146	B	146	VAL	0	0.018	0.013	8.496	-0.056	-0.056	0.000	0.000	0.000	0.000
147	B	147	ASN	0	-0.033	-0.010	7.101	0.473	0.473	0.000	0.000	0.000	0.000
148	B	148	LYS	1	0.785	0.852	2.968	-7.886	-7.191	1.149	-0.600	-1.243	0.009
149	B	149	HIS	0	-0.010	-0.013	7.591	-0.143	-0.143	0.000	0.000	0.000	0.000
150	B	150	GLY	0	0.018	0.023	10.111	-0.103	-0.103	0.000	0.000	0.000	0.000
151	B	151	GLU	-1	-0.909	-0.940	11.407	0.106	0.106	0.000	0.000	0.000	0.000
152	B	152	SER	0	-0.042	-0.043	11.773	0.102	0.102	0.000	0.000	0.000	0.000
153	B	153	LYS	1	0.818	0.901	7.962	-0.593	-0.593	0.000	0.000	0.000	0.000
154	B	154	VAL	0	-0.003	0.003	13.417	-0.022	-0.022	0.000	0.000	0.000	0.000
155	B	155	LYS	1	0.863	0.925	15.903	-0.192	-0.192	0.000	0.000	0.000	0.000
156	B	156	LYS	1	0.870	0.944	19.346	-0.037	-0.037	0.000	0.000	0.000	0.000
157	B	157	THR	0	0.010	-0.005	22.682	-0.007	-0.007	0.000	0.000	0.000	0.000
158	B	158	CYS	0	-0.060	-0.009	18.475	0.005	0.005	0.000	0.000	0.000	0.000
159	B	159	SER	0	-0.076	-0.063	17.853	-0.010	-0.010	0.000	0.000	0.000	0.000
160	B	160	LEU	0	-0.049	-0.028	14.486	-0.002	-0.002	0.000	0.000	0.000	0.000
161	B	161	PRO	0	-0.022	-0.024	19.118	-0.009	-0.009	0.000	0.000	0.000	0.000
162	B	162	LEU	0	0.034	0.019	19.729	0.008	0.008	0.000	0.000	0.000	0.000
163	B	163	THR	0	-0.039	-0.057	18.321	0.000	0.000	0.000	0.000	0.000	0.000
164	B	164	GLY	0	0.044	0.016	21.090	-0.008	-0.008	0.000	0.000	0.000	0.000
165	B	165	GLN	0	-0.044	-0.016	23.225	0.003	0.003	0.000	0.000	0.000	0.000
166	B	166	LYS	1	0.868	0.924	25.235	-0.027	-0.027	0.000	0.000	0.000	0.000
167	B	167	VAL	0	0.007	0.005	21.975	-0.003	-0.003	0.000	0.000	0.000	0.000
168	B	168	VAL	0	-0.050	-0.014	19.240	-0.004	-0.004	0.000	0.000	0.000	0.000
169	B	169	HIS	0	0.054	0.044	22.198	-0.004	-0.004	0.000	0.000	0.000	0.000
170	B	170	ARG	1	0.761	0.844	18.857	0.039	0.039	0.000	0.000	0.000	0.000
171	B	171	LEU	0	-0.034	-0.013	14.217	0.008	0.008	0.000	0.000	0.000	0.000
172	B	172	ILE	0	-0.033	-0.007	12.683	-0.015	-0.015	0.000	0.000	0.000	0.000
173	B	173	THR	0	0.020	-0.009	10.495	0.006	0.006	0.000	0.000	0.000	0.000
174	B	174	ASP	-1	-0.889	-0.961	6.389	-0.381	-0.381	0.000	0.000	0.000	0.000
175	B	175	LEU	0	-0.023	-0.018	8.680	-0.097	-0.097	0.000	0.000	0.000	0.000
176	B	176	ALA	0	0.036	0.008	11.461	0.004	0.004	0.000	0.000	0.000	0.000
177	B	177	VAL	0	-0.012	0.015	14.346	0.007	0.007	0.000	0.000	0.000	0.000
178	B	178	PHE	0	0.039	0.001	15.587	0.002	0.002	0.000	0.000	0.000	0.000
179	B	179	ASP	-1	-0.757	-0.836	19.640	-0.030	-0.030	0.000	0.000	0.000	0.000
180	B	180	PHE	0	-0.013	-0.015	20.119	0.004	0.004	0.000	0.000	0.000	0.000
181	B	181	VAL	0	-0.025	-0.015	25.235	-0.002	-0.002	0.000	0.000	0.000	0.000
182	B	182	ASN	0	-0.033	-0.027	29.006	0.000	0.000	0.000	0.000	0.000	0.000
183	B	183	GLY	0	0.011	0.010	28.472	0.000	0.000	0.000	0.000	0.000	0.000
184	B	184	ARG	1	0.946	0.995	27.589	0.009	0.009	0.000	0.000	0.000	0.000
185	B	185	MET	0	0.066	0.049	19.813	0.000	0.000	0.000	0.000	0.000	0.000
186	B	186	THR	0	-0.065	-0.045	23.615	-0.001	-0.001	0.000	0.000	0.000	0.000
187	B	187	LEU	0	-0.026	0.006	18.333	-0.001	-0.001	0.000	0.000	0.000	0.000
188	B	188	THR	0	-0.003	-0.026	20.378	-0.001	-0.001	0.000	0.000	0.000	0.000
189	B	189	GLU	-1	-0.791	-0.842	18.528	-0.087	-0.087	0.000	0.000	0.000	0.000
190	B	190	LEU	0	-0.010	-0.003	16.195	0.007	0.007	0.000	0.000	0.000	0.000
191	B	191	GLN	0	-0.035	-0.008	11.317	-0.049	-0.049	0.000	0.000	0.000	0.000
192	B	192	ASP	-1	-0.828	-0.904	12.063	-0.251	-0.251	0.000	0.000	0.000	0.000
193	B	193	GLY	0	-0.081	-0.031	11.721	0.025	0.025	0.000	0.000	0.000	0.000
194	B	194	VAL	0	-0.005	0.025	11.787	0.020	0.020	0.000	0.000	0.000	0.000
195	B	195	THR	0	0.031	0.004	14.480	0.027	0.027	0.000	0.000	0.000	0.000
196	B	196	ILE	0	0.027	-0.007	17.603	-0.003	-0.003	0.000	0.000	0.000	0.000
197	B	197	GLU	-1	-0.918	-0.950	19.962	-0.040	-0.040	0.000	0.000	0.000	0.000
198	B	198	GLU	-1	-0.799	-0.873	12.144	-0.264	-0.264	0.000	0.000	0.000	0.000
199	B	199	VAL	0	-0.004	-0.011	15.305	0.010	0.010	0.000	0.000	0.000	0.000
200	B	200	TYR	0	-0.005	0.014	17.072	0.020	0.020	0.000	0.000	0.000	0.000
201	B	201	GLU	-1	-0.939	-0.961	17.480	-0.053	-0.053	0.000	0.000	0.000	0.000
202	B	202	LYS	1	0.780	0.869	10.700	0.260	0.260	0.000	0.000	0.000	0.000
203	B	203	THR	0	-0.082	-0.069	15.164	0.042	0.042	0.000	0.000	0.000	0.000
204	B	204	GLU	-1	-0.777	-0.842	16.970	0.133	0.133	0.000	0.000	0.000	0.000
205	B	205	ALA	0	-0.104	-0.057	19.525	-0.008	-0.008	0.000	0.000	0.000	0.000
206	B	206	ASP	-1	-0.785	-0.885	21.505	0.012	0.012	0.000	0.000	0.000	0.000
207	B	207	PHE	0	-0.037	-0.046	20.373	0.000	0.000	0.000	0.000	0.000	0.000
208	B	208	ALA	0	-0.044	-0.011	24.528	-0.003	-0.003	0.000	0.000	0.000	0.000
209	B	209	VAL	0	0.029	0.013	23.930	-0.001	-0.001	0.000	0.000	0.000	0.000
210	B	210	SER	0	-0.049	-0.029	25.005	0.005	0.005	0.000	0.000	0.000	0.000
211	B	211	GLN	0	-0.007	0.001	26.844	-0.002	-0.002	0.000	0.000	0.000	0.000
212	B	212	SER	0	-0.042	-0.014	27.733	0.000	0.000	0.000	0.000	0.000	0.000
213	B	213	VAL	0	-0.012	-0.027	21.263	-0.002	-0.002	0.000	0.000	0.000	0.000

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