FMO DATABASE

FMODB ID: G6N81

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

Total energy (hartree)

FMO2-HF: Electronic energy	-2340357.12318
FMO2-HF: Nuclear repulsion	2257431.387675
FMO2-HF: Total energy	-82925.735505
FMO2-MP2: Total energy	-83159.757761

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.
-7.944	-8.611	14.243	-6.424	-7.154	0.032

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 : 0.085 / 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].	q(I=>J)Charge transfer value from I to J fragmens [e].
3	B	3	GLU	-1	-0.852	-0.925	3.600	0.157	2.223	-0.003	-0.904	-1.160	0.001
4	B	4	ALA	0	0.034	0.014	2.697	-0.719	0.191	0.418	-0.372	-0.956	-0.002
5	B	5	ARG	1	0.978	0.983	3.584	-0.260	0.818	0.056	-0.271	-0.864	0.000
6	B	6	LYS	1	0.972	0.990	6.057	0.582	0.582	0.000	0.000	0.000	0.000
7	B	7	ARG	1	0.769	0.849	6.943	0.588	0.588	0.000	0.000	0.000	0.000
8	B	8	MET	0	-0.019	0.017	6.256	0.181	0.181	0.000	0.000	0.000	0.000
9	B	9	VAL	0	0.017	0.000	9.776	0.072	0.072	0.000	0.000	0.000	0.000
10	B	10	LYS	1	0.824	0.899	11.868	0.178	0.178	0.000	0.000	0.000	0.000
11	B	11	ARG	1	0.751	0.852	13.322	0.098	0.098	0.000	0.000	0.000	0.000
12	B	12	ALA	0	0.015	0.003	14.194	0.032	0.032	0.000	0.000	0.000	0.000
13	B	13	VAL	0	0.011	0.014	15.979	0.020	0.020	0.000	0.000	0.000	0.000
14	B	14	GLN	0	-0.016	0.000	17.972	0.000	0.000	0.000	0.000	0.000	0.000
15	B	15	GLU	-1	-0.713	-0.839	19.117	-0.010	-0.010	0.000	0.000	0.000	0.000
16	B	16	ILE	0	0.015	0.016	19.997	0.009	0.009	0.000	0.000	0.000	0.000
17	B	17	LYS	1	0.775	0.864	23.326	0.028	0.028	0.000	0.000	0.000	0.000
18	B	18	ASP	-1	-0.815	-0.918	26.963	-0.029	-0.029	0.000	0.000	0.000	0.000
19	B	19	GLY	0	-0.002	0.007	29.831	0.003	0.003	0.000	0.000	0.000	0.000
20	B	20	MET	0	-0.089	-0.008	26.420	0.002	0.002	0.000	0.000	0.000	0.000
21	B	21	ASN	0	0.005	-0.001	28.898	-0.004	-0.004	0.000	0.000	0.000	0.000
22	B	22	VAL	0	-0.019	-0.019	22.544	0.004	0.004	0.000	0.000	0.000	0.000
23	B	23	ASN	0	-0.028	-0.010	21.493	0.003	0.003	0.000	0.000	0.000	0.000
24	B	24	LEU	0	-0.010	-0.006	17.709	0.005	0.005	0.000	0.000	0.000	0.000
25	B	25	GLY	0	0.037	0.020	17.096	-0.004	-0.004	0.000	0.000	0.000	0.000
26	B	26	ILE	0	0.026	0.005	13.992	-0.012	-0.012	0.000	0.000	0.000	0.000
27	B	27	GLY	0	-0.027	-0.010	10.984	0.042	0.042	0.000	0.000	0.000	0.000
28	B	28	MET	0	-0.040	-0.032	7.819	-0.045	-0.045	0.000	0.000	0.000	0.000
29	B	29	PRO	0	0.014	0.004	10.442	-0.054	-0.054	0.000	0.000	0.000	0.000
30	B	30	THR	0	0.055	0.035	13.925	-0.022	-0.022	0.000	0.000	0.000	0.000
31	B	31	LEU	0	-0.017	-0.011	9.136	-0.029	-0.029	0.000	0.000	0.000	0.000
32	B	32	VAL	0	-0.003	-0.002	13.707	-0.005	-0.005	0.000	0.000	0.000	0.000
33	B	33	ALA	0	0.042	0.019	15.834	0.006	0.006	0.000	0.000	0.000	0.000
34	B	34	ASN	0	-0.078	-0.033	15.691	0.015	0.015	0.000	0.000	0.000	0.000
35	B	35	GLU	-1	-0.857	-0.921	15.324	-0.145	-0.145	0.000	0.000	0.000	0.000
36	B	36	ILE	0	0.012	0.005	18.510	0.002	0.002	0.000	0.000	0.000	0.000
37	B	37	PRO	0	-0.024	-0.017	21.673	0.001	0.001	0.000	0.000	0.000	0.000
38	B	38	ASP	-1	-0.849	-0.925	24.357	-0.054	-0.054	0.000	0.000	0.000	0.000
39	B	39	GLY	0	-0.067	-0.030	27.703	0.004	0.004	0.000	0.000	0.000	0.000
40	B	40	VAL	0	-0.086	-0.040	25.157	0.003	0.003	0.000	0.000	0.000	0.000
41	B	41	HIS	0	-0.010	0.003	27.175	-0.003	-0.003	0.000	0.000	0.000	0.000
42	B	42	VAL	0	-0.013	-0.013	24.873	0.003	0.003	0.000	0.000	0.000	0.000
43	B	43	MET	0	-0.004	0.008	28.233	-0.004	-0.004	0.000	0.000	0.000	0.000
44	B	44	LEU	0	0.009	0.003	22.364	0.004	0.004	0.000	0.000	0.000	0.000
45	B	45	GLN	0	-0.007	-0.013	25.329	0.000	0.000	0.000	0.000	0.000	0.000
46	B	46	SER	0	0.018	-0.010	23.796	-0.001	-0.001	0.000	0.000	0.000	0.000
47	B	47	GLU	-1	-0.847	-0.934	22.035	0.008	0.008	0.000	0.000	0.000	0.000
48	B	48	ASN	0	-0.069	-0.020	25.053	0.003	0.003	0.000	0.000	0.000	0.000
49	B	49	GLY	0	0.000	0.008	27.003	0.000	0.000	0.000	0.000	0.000	0.000
50	B	50	LEU	0	0.020	0.025	26.828	-0.001	-0.001	0.000	0.000	0.000	0.000
51	B	51	LEU	0	-0.027	-0.015	28.284	0.001	0.001	0.000	0.000	0.000	0.000
52	B	52	GLY	0	0.035	-0.003	28.229	0.001	0.001	0.000	0.000	0.000	0.000
53	B	53	ILE	0	-0.041	-0.023	22.306	-0.002	-0.002	0.000	0.000	0.000	0.000
54	B	54	GLY	0	0.028	0.017	25.555	-0.001	-0.001	0.000	0.000	0.000	0.000
55	B	55	PRO	0	-0.025	-0.021	22.391	-0.003	-0.003	0.000	0.000	0.000	0.000
56	B	56	TYR	0	-0.062	-0.044	16.702	-0.003	-0.003	0.000	0.000	0.000	0.000
57	B	57	PRO	0	0.014	0.039	22.625	0.000	0.000	0.000	0.000	0.000	0.000
58	B	58	LEU	0	-0.055	-0.024	25.077	-0.006	-0.006	0.000	0.000	0.000	0.000
59	B	59	GLU	-1	-0.940	-0.978	25.353	-0.070	-0.070	0.000	0.000	0.000	0.000
60	B	60	GLY	0	-0.030	-0.019	27.489	0.003	0.003	0.000	0.000	0.000	0.000
61	B	61	THR	0	-0.106	-0.060	29.457	0.005	0.005	0.000	0.000	0.000	0.000
62	B	62	GLU	-1	-0.892	-0.941	26.353	-0.055	-0.055	0.000	0.000	0.000	0.000
63	B	63	ASP	-1	-0.804	-0.909	28.119	-0.027	-0.027	0.000	0.000	0.000	0.000
64	B	64	ALA	0	-0.077	-0.034	27.948	-0.003	-0.003	0.000	0.000	0.000	0.000
65	B	65	ASP	-1	-0.930	-0.954	29.031	-0.019	-0.019	0.000	0.000	0.000	0.000
66	B	66	LEU	0	-0.049	-0.013	27.867	0.002	0.002	0.000	0.000	0.000	0.000
67	B	67	ILE	0	-0.020	-0.010	24.102	-0.006	-0.006	0.000	0.000	0.000	0.000
68	B	68	ASN	0	0.011	-0.006	18.915	0.011	0.011	0.000	0.000	0.000	0.000
69	B	69	ALA	0	0.048	0.028	19.971	0.002	0.002	0.000	0.000	0.000	0.000
70	B	70	GLY	0	-0.076	-0.051	17.737	0.011	0.011	0.000	0.000	0.000	0.000
71	B	71	LYS	1	0.803	0.897	18.488	-0.001	-0.001	0.000	0.000	0.000	0.000
72	B	72	GLU	-1	-0.842	-0.885	16.067	-0.120	-0.120	0.000	0.000	0.000	0.000
73	B	73	THR	0	0.001	-0.005	20.708	0.006	0.006	0.000	0.000	0.000	0.000
74	B	74	ILE	0	-0.052	-0.038	21.991	-0.010	-0.010	0.000	0.000	0.000	0.000
75	B	75	THR	0	0.016	0.006	24.507	0.004	0.004	0.000	0.000	0.000	0.000
76	B	76	GLU	-1	-0.862	-0.892	27.015	-0.027	-0.027	0.000	0.000	0.000	0.000
77	B	77	VAL	0	0.000	-0.010	28.082	-0.003	-0.003	0.000	0.000	0.000	0.000
78	B	78	THR	0	-0.014	-0.027	31.005	0.003	0.003	0.000	0.000	0.000	0.000
79	B	79	GLY	0	-0.006	0.002	34.106	0.000	0.000	0.000	0.000	0.000	0.000
80	B	80	ALA	0	-0.029	0.002	31.677	0.001	0.001	0.000	0.000	0.000	0.000
81	B	81	SER	0	-0.046	-0.017	32.837	0.002	0.002	0.000	0.000	0.000	0.000
82	B	82	TYR	0	0.001	-0.036	30.655	0.000	0.000	0.000	0.000	0.000	0.000
83	B	83	PHE	0	-0.035	-0.016	30.304	0.001	0.001	0.000	0.000	0.000	0.000
84	B	84	ASP	-1	-0.804	-0.894	33.140	0.002	0.002	0.000	0.000	0.000	0.000
85	B	85	SER	0	0.035	-0.013	30.604	0.001	0.001	0.000	0.000	0.000	0.000
86	B	86	ALA	0	-0.058	-0.022	31.706	0.003	0.003	0.000	0.000	0.000	0.000
87	B	87	GLU	-1	-0.872	-0.943	34.221	0.005	0.005	0.000	0.000	0.000	0.000
88	B	88	SER	0	-0.059	-0.041	28.554	0.000	0.000	0.000	0.000	0.000	0.000
89	B	89	PHE	0	-0.026	-0.031	25.717	0.002	0.002	0.000	0.000	0.000	0.000
90	B	90	ALA	0	-0.008	0.012	30.741	0.003	0.003	0.000	0.000	0.000	0.000
91	B	91	MET	0	0.007	0.005	31.008	0.000	0.000	0.000	0.000	0.000	0.000
92	B	92	ILE	0	-0.035	-0.015	26.316	0.001	0.001	0.000	0.000	0.000	0.000
93	B	93	ARG	1	0.825	0.885	29.649	-0.025	-0.025	0.000	0.000	0.000	0.000
94	B	94	GLY	0	-0.016	0.003	31.659	0.001	0.001	0.000	0.000	0.000	0.000
95	B	95	GLY	0	-0.001	0.017	31.822	-0.001	-0.001	0.000	0.000	0.000	0.000
96	B	96	HIS	0	-0.022	-0.016	32.832	-0.004	-0.004	0.000	0.000	0.000	0.000
97	B	97	ILE	0	-0.028	-0.009	26.232	-0.003	-0.003	0.000	0.000	0.000	0.000
98	B	98	ASP	-1	-0.780	-0.896	28.333	-0.002	-0.002	0.000	0.000	0.000	0.000
99	B	99	LEU	0	-0.050	-0.022	21.642	0.002	0.002	0.000	0.000	0.000	0.000
100	B	100	ALA	0	0.038	0.021	21.873	-0.003	-0.003	0.000	0.000	0.000	0.000
101	B	101	ILE	0	-0.002	0.010	15.895	0.006	0.006	0.000	0.000	0.000	0.000
102	B	102	LEU	0	0.015	0.001	16.138	-0.002	-0.002	0.000	0.000	0.000	0.000
103	B	103	GLY	0	0.058	0.034	12.011	0.006	0.006	0.000	0.000	0.000	0.000
104	B	104	GLY	0	0.039	0.001	11.349	-0.048	-0.048	0.000	0.000	0.000	0.000
105	B	105	MET	0	-0.149	-0.066	10.845	0.164	0.164	0.000	0.000	0.000	0.000
106	B	106	GLU	-1	-0.696	-0.834	12.507	0.400	0.400	0.000	0.000	0.000	0.000
107	B	107	VAL	0	-0.003	-0.005	15.269	-0.036	-0.036	0.000	0.000	0.000	0.000
108	B	108	SER	0	-0.018	-0.032	18.058	0.009	0.009	0.000	0.000	0.000	0.000
109	B	109	GLU	-1	-0.745	-0.866	21.308	0.091	0.091	0.000	0.000	0.000	0.000
110	B	110	GLN	0	-0.043	-0.023	23.585	-0.020	-0.020	0.000	0.000	0.000	0.000
111	B	111	GLY	0	0.060	0.042	22.517	-0.011	-0.011	0.000	0.000	0.000	0.000
112	B	112	ASP	-1	-0.839	-0.881	22.788	0.102	0.102	0.000	0.000	0.000	0.000
113	B	113	LEU	0	0.020	0.007	16.386	0.018	0.018	0.000	0.000	0.000	0.000
114	B	114	ALA	0	0.047	0.040	17.257	-0.021	-0.021	0.000	0.000	0.000	0.000
115	B	115	ASN	0	-0.041	-0.024	14.277	0.040	0.040	0.000	0.000	0.000	0.000
116	B	116	TRP	0	0.066	0.028	15.030	-0.012	-0.012	0.000	0.000	0.000	0.000
117	B	117	MET	0	-0.047	-0.024	16.778	-0.021	-0.021	0.000	0.000	0.000	0.000
118	B	118	ILE	0	0.030	0.017	12.444	0.029	0.029	0.000	0.000	0.000	0.000
119	B	119	PRO	0	0.024	0.012	16.582	-0.026	-0.026	0.000	0.000	0.000	0.000
120	B	120	GLY	0	0.022	0.008	18.848	0.015	0.015	0.000	0.000	0.000	0.000
121	B	121	LYS	1	0.954	0.964	13.190	-0.299	-0.299	0.000	0.000	0.000	0.000
122	B	122	MET	0	0.001	0.003	14.127	-0.011	-0.011	0.000	0.000	0.000	0.000
123	B	123	VAL	0	-0.001	-0.006	17.140	-0.015	-0.015	0.000	0.000	0.000	0.000
124	B	124	LYS	1	0.896	0.964	15.908	-0.072	-0.072	0.000	0.000	0.000	0.000
125	B	125	GLY	0	0.064	0.029	19.181	-0.013	-0.013	0.000	0.000	0.000	0.000
126	B	126	MET	0	0.002	-0.006	19.217	0.005	0.005	0.000	0.000	0.000	0.000
127	B	127	GLY	0	-0.001	0.002	20.681	-0.002	-0.002	0.000	0.000	0.000	0.000
128	B	128	GLY	0	0.096	0.032	22.064	0.001	0.001	0.000	0.000	0.000	0.000
129	B	129	ALA	0	-0.015	0.001	19.285	-0.001	-0.001	0.000	0.000	0.000	0.000
130	B	130	MET	0	-0.006	-0.011	21.308	-0.001	-0.001	0.000	0.000	0.000	0.000
131	B	131	ASP	-1	-0.791	-0.851	24.112	0.033	0.033	0.000	0.000	0.000	0.000
132	B	132	LEU	0	0.001	-0.005	22.163	-0.002	-0.002	0.000	0.000	0.000	0.000
133	B	133	VAL	0	-0.045	-0.035	20.978	-0.002	-0.002	0.000	0.000	0.000	0.000
134	B	134	ASN	0	-0.067	-0.052	23.974	0.001	0.001	0.000	0.000	0.000	0.000
135	B	135	GLY	0	0.009	0.024	27.289	-0.003	-0.003	0.000	0.000	0.000	0.000
136	B	136	ALA	0	-0.031	-0.005	25.455	-0.004	-0.004	0.000	0.000	0.000	0.000
137	B	137	LYS	1	0.809	0.912	27.605	0.001	0.001	0.000	0.000	0.000	0.000
138	B	138	ARG	1	0.821	0.918	22.401	-0.005	-0.005	0.000	0.000	0.000	0.000
139	B	139	ILE	0	0.009	0.018	21.433	-0.001	-0.001	0.000	0.000	0.000	0.000
140	B	140	VAL	0	0.004	-0.006	16.999	0.002	0.002	0.000	0.000	0.000	0.000
141	B	141	VAL	0	-0.009	-0.002	14.420	0.007	0.007	0.000	0.000	0.000	0.000
142	B	142	ILE	0	0.000	0.005	11.371	-0.017	-0.017	0.000	0.000	0.000	0.000
143	B	143	MET	0	-0.083	-0.036	9.984	0.087	0.087	0.000	0.000	0.000	0.000
144	B	144	GLU	-1	-0.795	-0.873	4.423	5.876	7.359	0.050	-0.736	-0.797	-0.005
145	B	145	HIS	0	0.047	0.023	7.517	0.038	0.038	0.000	0.000	0.000	0.000
146	B	146	VAL	0	0.025	0.015	8.695	-0.094	-0.094	0.000	0.000	0.000	0.000
147	B	147	ASN	0	-0.020	-0.006	7.704	0.566	0.566	0.000	0.000	0.000	0.000
148	B	148	LYS	1	0.732	0.798	2.245	-13.080	-19.284	13.722	-4.141	-3.377	0.038
149	B	149	HIS	0	-0.023	-0.011	7.734	-0.176	-0.176	0.000	0.000	0.000	0.000
150	B	150	GLY	0	0.020	0.023	10.730	-0.140	-0.140	0.000	0.000	0.000	0.000
151	B	151	GLU	-1	-0.921	-0.947	12.039	0.262	0.262	0.000	0.000	0.000	0.000
152	B	152	SER	0	-0.023	-0.035	12.090	0.143	0.143	0.000	0.000	0.000	0.000
153	B	153	LYS	1	0.786	0.884	8.288	-1.010	-1.010	0.000	0.000	0.000	0.000
154	B	154	VAL	0	0.016	0.002	13.520	-0.038	-0.038	0.000	0.000	0.000	0.000
155	B	155	LYS	1	0.845	0.920	16.170	-0.363	-0.363	0.000	0.000	0.000	0.000
156	B	156	LYS	1	0.830	0.896	19.725	-0.111	-0.111	0.000	0.000	0.000	0.000
157	B	157	THR	0	-0.041	-0.019	22.678	-0.017	-0.017	0.000	0.000	0.000	0.000
158	B	158	CYS	0	-0.046	-0.005	18.678	0.010	0.010	0.000	0.000	0.000	0.000
159	B	159	SER	0	-0.056	-0.057	17.973	-0.019	-0.019	0.000	0.000	0.000	0.000
160	B	160	LEU	0	-0.064	-0.035	14.476	-0.008	-0.008	0.000	0.000	0.000	0.000
161	B	161	PRO	0	-0.029	-0.034	19.025	-0.014	-0.014	0.000	0.000	0.000	0.000
162	B	162	LEU	0	0.021	0.015	19.858	0.012	0.012	0.000	0.000	0.000	0.000
163	B	163	THR	0	-0.040	-0.052	18.473	-0.003	-0.003	0.000	0.000	0.000	0.000
164	B	164	GLY	0	0.045	0.015	21.438	-0.016	-0.016	0.000	0.000	0.000	0.000
165	B	165	GLN	0	-0.043	-0.021	23.421	0.008	0.008	0.000	0.000	0.000	0.000
166	B	166	LYS	1	0.868	0.924	25.846	-0.077	-0.077	0.000	0.000	0.000	0.000
167	B	167	VAL	0	0.017	0.031	22.632	-0.006	-0.006	0.000	0.000	0.000	0.000
168	B	168	VAL	0	-0.059	-0.022	19.325	-0.006	-0.006	0.000	0.000	0.000	0.000
169	B	169	HIS	0	0.041	0.026	22.500	-0.007	-0.007	0.000	0.000	0.000	0.000
170	B	170	ARG	1	0.711	0.826	18.580	0.002	0.002	0.000	0.000	0.000	0.000
171	B	171	LEU	0	-0.014	0.010	14.021	0.012	0.012	0.000	0.000	0.000	0.000
172	B	172	ILE	0	-0.025	-0.007	12.597	-0.022	-0.022	0.000	0.000	0.000	0.000
173	B	173	THR	0	0.031	-0.006	10.287	0.017	0.017	0.000	0.000	0.000	0.000
174	B	174	ASP	-1	-0.885	-0.949	5.824	-0.485	-0.485	0.000	0.000	0.000	0.000
175	B	175	LEU	0	-0.016	-0.008	8.162	-0.091	-0.091	0.000	0.000	0.000	0.000
176	B	176	ALA	0	0.014	-0.008	10.864	0.008	0.008	0.000	0.000	0.000	0.000
177	B	177	VAL	0	-0.009	0.006	13.928	0.007	0.007	0.000	0.000	0.000	0.000
178	B	178	PHE	0	0.049	0.008	15.542	-0.002	-0.002	0.000	0.000	0.000	0.000
179	B	179	ASP	-1	-0.747	-0.839	19.636	0.011	0.011	0.000	0.000	0.000	0.000
180	B	180	PHE	0	-0.023	-0.019	19.794	0.005	0.005	0.000	0.000	0.000	0.000
181	B	181	VAL	0	-0.002	-0.004	24.942	-0.005	-0.005	0.000	0.000	0.000	0.000
182	B	182	ASN	0	-0.042	-0.035	28.744	0.000	0.000	0.000	0.000	0.000	0.000
183	B	183	GLY	0	0.023	0.020	28.197	0.000	0.000	0.000	0.000	0.000	0.000
184	B	184	ARG	1	0.920	0.977	27.565	-0.028	-0.028	0.000	0.000	0.000	0.000
185	B	185	MET	0	0.041	0.039	19.620	-0.001	-0.001	0.000	0.000	0.000	0.000
186	B	186	THR	0	-0.061	-0.042	23.488	-0.005	-0.005	0.000	0.000	0.000	0.000
187	B	187	LEU	0	-0.001	0.016	18.008	-0.001	-0.001	0.000	0.000	0.000	0.000
188	B	188	THR	0	-0.048	-0.032	20.022	-0.006	-0.006	0.000	0.000	0.000	0.000
189	B	189	GLU	-1	-0.806	-0.879	18.191	-0.053	-0.053	0.000	0.000	0.000	0.000
190	B	190	LEU	0	0.006	-0.004	15.736	0.011	0.011	0.000	0.000	0.000	0.000
191	B	191	GLN	0	-0.017	0.014	10.949	-0.047	-0.047	0.000	0.000	0.000	0.000
192	B	192	ASP	-1	-0.834	-0.914	12.535	-0.188	-0.188	0.000	0.000	0.000	0.000
193	B	193	GLY	0	-0.054	-0.014	12.205	0.022	0.022	0.000	0.000	0.000	0.000
194	B	194	VAL	0	-0.002	0.027	11.592	0.007	0.007	0.000	0.000	0.000	0.000
195	B	195	THR	0	0.013	-0.002	14.442	0.020	0.020	0.000	0.000	0.000	0.000
196	B	196	ILE	0	0.030	-0.004	17.444	0.003	0.003	0.000	0.000	0.000	0.000
197	B	197	GLU	-1	-0.931	-0.959	19.912	0.015	0.015	0.000	0.000	0.000	0.000
198	B	198	GLU	-1	-0.796	-0.877	12.318	-0.134	-0.134	0.000	0.000	0.000	0.000
199	B	199	VAL	0	-0.027	-0.020	15.152	0.016	0.016	0.000	0.000	0.000	0.000
200	B	200	TYR	0	-0.008	0.004	16.694	0.025	0.025	0.000	0.000	0.000	0.000
201	B	201	GLU	-1	-0.953	-0.974	16.997	0.028	0.028	0.000	0.000	0.000	0.000
202	B	202	LYS	1	0.799	0.890	11.150	0.107	0.107	0.000	0.000	0.000	0.000
203	B	203	THR	0	-0.055	-0.054	15.015	0.056	0.056	0.000	0.000	0.000	0.000
204	B	204	GLU	-1	-0.749	-0.823	16.985	0.272	0.272	0.000	0.000	0.000	0.000
205	B	205	ALA	0	-0.093	-0.037	19.902	-0.014	-0.014	0.000	0.000	0.000	0.000
206	B	206	ASP	-1	-0.825	-0.922	21.816	0.070	0.070	0.000	0.000	0.000	0.000
207	B	207	PHE	0	-0.012	-0.036	20.259	0.002	0.002	0.000	0.000	0.000	0.000
208	B	208	ALA	0	-0.050	-0.009	24.457	-0.005	-0.005	0.000	0.000	0.000	0.000
209	B	209	VAL	0	0.043	0.018	23.527	0.001	0.001	0.000	0.000	0.000	0.000
210	B	210	SER	0	-0.014	-0.014	24.551	0.002	0.002	0.000	0.000	0.000	0.000
211	B	211	GLN	0	-0.002	-0.001	26.450	-0.002	-0.002	0.000	0.000	0.000	0.000
212	B	212	SER	0	-0.062	-0.039	27.242	-0.003	-0.003	0.000	0.000	0.000	0.000
213	B	213	VAL	0	-0.030	-0.007	20.789	-0.004	-0.004	0.000	0.000	0.000	0.000

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