FMO DATABASE

FMODB ID: 98LK2

Calculation Name: 3MGK-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3MGK

Chain ID: A

ChEMBL ID:

UniProt ID: Q97FB4

Base Structure: X-ray

Registration Date: 2023-09-22

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	199
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2371071.885287
FMO2-HF: Nuclear repulsion	2292810.810312
FMO2-HF: Total energy	-78261.074974
FMO2-MP2: Total energy	-78493.078883

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(A:2:SER)

Summations of interaction energy for fragment #1(A:2:SER)

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.
-7.529	-5.045	6.155	-3.705	-4.933	-0.03

Interaction energy analysis for fragmet #1(A:2:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.010 / q_NPA : -0.009

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	A	4	ARG	1	0.913	0.962	3.826	0.090	1.974	-0.024	-1.021	-0.839	0.002
4	A	5	ILE	0	-0.047	-0.026	7.087	-0.237	-0.237	0.000	0.000	0.000	0.000
5	A	6	ASP	-1	-0.775	-0.890	9.530	-0.018	-0.018	0.000	0.000	0.000	0.000
6	A	7	VAL	0	-0.026	-0.018	13.008	-0.023	-0.023	0.000	0.000	0.000	0.000
7	A	8	LEU	0	-0.011	-0.003	15.407	0.027	0.027	0.000	0.000	0.000	0.000
8	A	9	LEU	0	-0.023	-0.005	18.719	-0.004	-0.004	0.000	0.000	0.000	0.000
9	A	10	PHE	0	-0.023	-0.024	21.785	0.010	0.010	0.000	0.000	0.000	0.000
10	A	11	ASN	0	0.018	-0.007	25.352	-0.002	-0.002	0.000	0.000	0.000	0.000
11	A	12	LYS	1	0.932	0.952	28.716	0.041	0.041	0.000	0.000	0.000	0.000
12	A	13	PHE	0	0.045	0.039	23.310	-0.001	-0.001	0.000	0.000	0.000	0.000
13	A	14	GLU	-1	-0.844	-0.935	25.328	-0.065	-0.065	0.000	0.000	0.000	0.000
14	A	15	THR	0	-0.001	-0.046	24.021	-0.006	-0.006	0.000	0.000	0.000	0.000
15	A	16	LEU	0	-0.018	-0.006	22.483	-0.006	-0.006	0.000	0.000	0.000	0.000
16	A	17	ASP	-1	-0.807	-0.920	21.688	-0.117	-0.117	0.000	0.000	0.000	0.000
17	A	18	VAL	0	0.003	0.001	18.378	-0.018	-0.018	0.000	0.000	0.000	0.000
18	A	19	PHE	0	0.007	-0.034	18.088	-0.014	-0.014	0.000	0.000	0.000	0.000
19	A	20	GLY	0	0.023	0.026	18.964	-0.006	-0.006	0.000	0.000	0.000	0.000
20	A	21	PRO	0	0.006	-0.004	15.154	-0.015	-0.015	0.000	0.000	0.000	0.000
21	A	22	VAL	0	-0.021	-0.006	14.184	-0.039	-0.039	0.000	0.000	0.000	0.000
22	A	23	GLU	-1	-0.920	-0.940	14.155	-0.199	-0.199	0.000	0.000	0.000	0.000
23	A	24	ILE	0	-0.010	-0.016	12.662	-0.022	-0.022	0.000	0.000	0.000	0.000
24	A	25	PHE	0	0.030	0.004	8.900	-0.034	-0.034	0.000	0.000	0.000	0.000
25	A	26	GLY	0	-0.007	0.009	9.554	-0.059	-0.059	0.000	0.000	0.000	0.000
26	A	27	ASN	0	-0.044	-0.030	11.855	0.058	0.058	0.000	0.000	0.000	0.000
27	A	28	LEU	0	-0.050	-0.022	7.182	-0.003	-0.003	0.000	0.000	0.000	0.000
28	A	29	GLN	0	-0.057	-0.043	6.657	-0.196	-0.196	0.000	0.000	0.000	0.000
29	A	30	ASP	-1	-0.910	-0.933	5.950	-0.034	-0.034	0.000	0.000	0.000	0.000
30	A	31	ASP	-1	-1.005	-0.995	2.370	-6.761	-5.531	0.765	-0.842	-1.152	-0.005
31	A	32	PHE	0	-0.036	-0.047	2.225	-0.668	-1.803	5.403	-1.727	-2.541	-0.027
32	A	33	GLU	-1	-0.914	-0.938	4.936	0.792	0.877	-0.001	-0.007	-0.077	0.000
33	A	34	LEU	0	-0.049	-0.038	7.531	-0.261	-0.261	0.000	0.000	0.000	0.000
34	A	35	ASN	0	0.006	-0.006	10.820	0.069	0.069	0.000	0.000	0.000	0.000
35	A	36	PHE	0	-0.007	0.008	13.038	-0.047	-0.047	0.000	0.000	0.000	0.000
36	A	37	ILE	0	0.028	0.011	15.832	0.017	0.017	0.000	0.000	0.000	0.000
37	A	38	SER	0	-0.031	-0.039	18.544	-0.011	-0.011	0.000	0.000	0.000	0.000
38	A	39	SER	0	-0.029	-0.024	21.983	0.002	0.002	0.000	0.000	0.000	0.000
39	A	40	ASP	-1	-0.929	-0.956	24.330	-0.015	-0.015	0.000	0.000	0.000	0.000
40	A	41	GLY	0	-0.021	0.003	22.736	0.006	0.006	0.000	0.000	0.000	0.000
41	A	42	GLY	0	0.026	0.010	23.362	-0.002	-0.002	0.000	0.000	0.000	0.000
42	A	43	LEU	0	-0.041	-0.022	24.324	-0.005	-0.005	0.000	0.000	0.000	0.000
43	A	44	VAL	0	0.008	0.019	24.278	-0.001	-0.001	0.000	0.000	0.000	0.000
44	A	45	GLU	-1	-0.901	-0.965	26.282	-0.036	-0.036	0.000	0.000	0.000	0.000
45	A	46	SER	0	0.001	0.018	26.441	0.001	0.001	0.000	0.000	0.000	0.000
46	A	47	SER	0	-0.041	-0.038	28.069	0.007	0.007	0.000	0.000	0.000	0.000
47	A	48	GLN	0	-0.070	-0.018	28.879	0.001	0.001	0.000	0.000	0.000	0.000
48	A	49	LYS	1	0.913	0.959	31.072	0.037	0.037	0.000	0.000	0.000	0.000
49	A	50	VAL	0	0.027	0.037	25.249	0.003	0.003	0.000	0.000	0.000	0.000
50	A	51	ARG	1	0.900	0.951	27.446	0.025	0.025	0.000	0.000	0.000	0.000
51	A	52	VAL	0	0.043	0.034	20.905	0.001	0.001	0.000	0.000	0.000	0.000
52	A	53	GLU	-1	-0.938	-0.974	21.664	0.008	0.008	0.000	0.000	0.000	0.000
53	A	54	THR	0	-0.059	-0.016	19.766	-0.003	-0.003	0.000	0.000	0.000	0.000
54	A	55	SER	0	0.038	0.015	17.336	0.008	0.008	0.000	0.000	0.000	0.000
55	A	56	LEU	0	0.015	0.003	19.609	-0.010	-0.010	0.000	0.000	0.000	0.000
56	A	57	TYR	0	-0.004	0.001	14.301	0.006	0.006	0.000	0.000	0.000	0.000
57	A	58	THR	0	0.000	-0.005	14.424	0.003	0.003	0.000	0.000	0.000	0.000
58	A	59	ARG	1	0.946	0.967	13.833	0.006	0.006	0.000	0.000	0.000	0.000
59	A	60	ASP	-1	-0.782	-0.890	8.810	0.091	0.091	0.000	0.000	0.000	0.000
60	A	61	GLU	-1	-1.007	-1.013	11.013	-0.038	-0.038	0.000	0.000	0.000	0.000
61	A	62	ASN	0	-0.110	-0.048	7.878	0.034	0.034	0.000	0.000	0.000	0.000
62	A	63	ILE	0	0.020	0.027	3.382	-0.601	-0.181	0.012	-0.108	-0.324	0.000
63	A	64	GLU	-1	-0.879	-0.939	5.009	0.353	0.353	0.000	0.000	0.000	0.000
64	A	65	LYS	1	0.872	0.944	6.137	-0.042	-0.042	0.000	0.000	0.000	0.000
65	A	66	ILE	0	0.011	0.012	6.313	0.034	0.034	0.000	0.000	0.000	0.000
66	A	67	LEU	0	0.018	0.029	9.745	0.058	0.058	0.000	0.000	0.000	0.000
67	A	68	PHE	0	0.001	-0.005	13.348	-0.002	-0.002	0.000	0.000	0.000	0.000
68	A	69	VAL	0	0.005	-0.019	14.981	0.030	0.030	0.000	0.000	0.000	0.000
69	A	70	PRO	0	0.017	0.016	18.759	-0.002	-0.002	0.000	0.000	0.000	0.000
70	A	71	GLY	0	0.032	0.004	21.190	0.009	0.009	0.000	0.000	0.000	0.000
71	A	72	GLY	0	0.077	0.035	24.866	0.001	0.001	0.000	0.000	0.000	0.000
72	A	73	SER	0	-0.070	-0.056	27.920	0.003	0.003	0.000	0.000	0.000	0.000
73	A	74	GLY	0	0.018	0.018	29.191	0.003	0.003	0.000	0.000	0.000	0.000
74	A	75	THR	0	-0.001	0.007	26.310	0.003	0.003	0.000	0.000	0.000	0.000
75	A	76	ARG	1	0.861	0.934	28.978	0.052	0.052	0.000	0.000	0.000	0.000
76	A	77	GLU	-1	-0.918	-0.969	32.653	-0.031	-0.031	0.000	0.000	0.000	0.000
77	A	78	LYS	1	0.938	0.981	27.128	0.044	0.044	0.000	0.000	0.000	0.000
78	A	79	VAL	0	-0.010	-0.006	29.074	-0.001	-0.001	0.000	0.000	0.000	0.000
79	A	80	ASN	0	-0.030	-0.024	30.397	0.001	0.001	0.000	0.000	0.000	0.000
80	A	81	ASP	-1	-0.807	-0.854	29.695	-0.029	-0.029	0.000	0.000	0.000	0.000
81	A	82	ASP	-1	-0.836	-0.931	29.615	-0.029	-0.029	0.000	0.000	0.000	0.000
82	A	83	ASN	0	-0.002	-0.020	29.036	0.000	0.000	0.000	0.000	0.000	0.000
83	A	84	PHE	0	-0.091	-0.040	23.894	-0.004	-0.004	0.000	0.000	0.000	0.000
84	A	85	ILE	0	0.010	-0.006	24.993	-0.006	-0.006	0.000	0.000	0.000	0.000
85	A	86	ASN	0	-0.001	-0.007	24.886	-0.004	-0.004	0.000	0.000	0.000	0.000
86	A	87	PHE	0	-0.025	0.006	20.452	-0.002	-0.002	0.000	0.000	0.000	0.000
87	A	88	ILE	0	0.021	0.007	20.260	-0.006	-0.006	0.000	0.000	0.000	0.000
88	A	89	GLY	0	0.041	0.025	20.050	-0.010	-0.010	0.000	0.000	0.000	0.000
89	A	90	ASN	0	-0.077	-0.049	20.752	0.000	0.000	0.000	0.000	0.000	0.000
90	A	91	MET	0	0.018	0.008	16.754	-0.003	-0.003	0.000	0.000	0.000	0.000
91	A	92	VAL	0	-0.046	-0.011	16.200	-0.020	-0.020	0.000	0.000	0.000	0.000
92	A	93	LYS	1	0.872	0.928	16.513	0.024	0.024	0.000	0.000	0.000	0.000
93	A	94	GLU	-1	-0.937	-0.959	14.394	-0.037	-0.037	0.000	0.000	0.000	0.000
94	A	95	SER	0	-0.073	-0.038	12.036	-0.037	-0.037	0.000	0.000	0.000	0.000
95	A	96	LYS	1	0.892	0.966	7.374	-0.006	-0.006	0.000	0.000	0.000	0.000
96	A	97	TYR	0	-0.014	-0.024	7.626	0.074	0.074	0.000	0.000	0.000	0.000
97	A	98	ILE	0	-0.010	0.006	11.606	-0.004	-0.004	0.000	0.000	0.000	0.000
98	A	99	ILE	0	0.043	0.018	11.329	0.012	0.012	0.000	0.000	0.000	0.000
99	A	100	SER	0	0.013	0.012	15.429	0.016	0.016	0.000	0.000	0.000	0.000
100	A	101	VAL	0	0.014	0.020	18.513	-0.006	-0.006	0.000	0.000	0.000	0.000
101	A	102	CYS	0	-0.026	0.013	21.010	0.015	0.015	0.000	0.000	0.000	0.000
102	A	103	THR	0	-0.038	-0.055	24.670	-0.001	-0.001	0.000	0.000	0.000	0.000
103	A	104	GLY	0	0.052	0.058	22.240	0.006	0.006	0.000	0.000	0.000	0.000
104	A	105	SER	0	-0.028	-0.039	22.843	0.003	0.003	0.000	0.000	0.000	0.000
105	A	106	ALA	0	0.002	-0.012	23.816	0.006	0.006	0.000	0.000	0.000	0.000
106	A	107	LEU	0	-0.023	-0.007	23.660	0.007	0.007	0.000	0.000	0.000	0.000
107	A	108	LEU	0	0.024	0.016	19.001	0.004	0.004	0.000	0.000	0.000	0.000
108	A	109	SER	0	-0.019	-0.010	22.928	0.006	0.006	0.000	0.000	0.000	0.000
109	A	110	LYS	1	0.987	1.014	26.112	0.045	0.045	0.000	0.000	0.000	0.000
110	A	111	ALA	0	-0.003	-0.002	23.563	0.005	0.005	0.000	0.000	0.000	0.000
111	A	112	GLY	0	-0.023	-0.020	25.445	0.001	0.001	0.000	0.000	0.000	0.000
112	A	113	ILE	0	-0.019	-0.008	19.878	0.002	0.002	0.000	0.000	0.000	0.000
113	A	114	LEU	0	-0.062	-0.031	21.617	-0.004	-0.004	0.000	0.000	0.000	0.000
114	A	115	ASN	0	0.049	0.036	24.405	-0.001	-0.001	0.000	0.000	0.000	0.000
115	A	116	GLY	0	-0.017	0.000	26.474	0.001	0.001	0.000	0.000	0.000	0.000
116	A	117	LYS	1	0.913	0.955	21.137	0.060	0.060	0.000	0.000	0.000	0.000
117	A	118	ARG	1	0.880	0.955	22.239	0.078	0.078	0.000	0.000	0.000	0.000
118	A	119	ALA	0	0.013	0.009	23.179	-0.010	-0.010	0.000	0.000	0.000	0.000
119	A	120	THR	0	-0.008	-0.017	23.695	0.009	0.009	0.000	0.000	0.000	0.000
120	A	121	THR	0	0.049	0.036	24.858	-0.002	-0.002	0.000	0.000	0.000	0.000
121	A	122	ASN	0	0.020	0.000	26.504	-0.001	-0.001	0.000	0.000	0.000	0.000
122	A	123	LYS	1	0.792	0.892	27.885	0.089	0.089	0.000	0.000	0.000	0.000
123	A	124	ARG	1	0.916	0.952	31.602	0.060	0.060	0.000	0.000	0.000	0.000
124	A	125	SER	0	-0.031	-0.017	30.682	0.005	0.005	0.000	0.000	0.000	0.000
125	A	126	PHE	0	0.075	0.047	29.749	0.001	0.001	0.000	0.000	0.000	0.000
126	A	127	LYS	1	0.936	1.012	32.535	0.036	0.036	0.000	0.000	0.000	0.000
127	A	128	TRP	0	0.023	0.012	30.127	0.000	0.000	0.000	0.000	0.000	0.000
128	A	129	VAL	0	0.017	0.000	28.144	0.001	0.001	0.000	0.000	0.000	0.000
129	A	130	THR	0	-0.069	-0.080	30.945	0.002	0.002	0.000	0.000	0.000	0.000
130	A	131	GLU	-1	-0.885	-0.950	32.655	-0.036	-0.036	0.000	0.000	0.000	0.000
131	A	132	GLN	0	-0.092	-0.034	31.996	0.002	0.002	0.000	0.000	0.000	0.000
132	A	133	ASN	0	-0.031	-0.025	29.138	0.005	0.005	0.000	0.000	0.000	0.000
133	A	134	GLU	-1	-0.932	-0.962	32.363	-0.034	-0.034	0.000	0.000	0.000	0.000
134	A	135	ASP	-1	-0.920	-0.949	31.623	-0.033	-0.033	0.000	0.000	0.000	0.000
135	A	136	VAL	0	-0.056	-0.017	26.722	-0.002	-0.002	0.000	0.000	0.000	0.000
136	A	137	LEU	0	-0.013	-0.004	28.186	0.003	0.003	0.000	0.000	0.000	0.000
137	A	138	TRP	0	-0.027	-0.022	26.102	-0.009	-0.009	0.000	0.000	0.000	0.000
138	A	139	VAL	0	-0.001	0.001	26.862	0.004	0.004	0.000	0.000	0.000	0.000
139	A	140	LYS	1	0.874	0.932	28.821	0.049	0.049	0.000	0.000	0.000	0.000
140	A	141	GLU	-1	-0.901	-0.975	30.849	-0.057	-0.057	0.000	0.000	0.000	0.000
141	A	142	ALA	0	0.034	0.057	25.359	-0.002	-0.002	0.000	0.000	0.000	0.000
142	A	143	ARG	1	0.770	0.903	23.690	0.128	0.128	0.000	0.000	0.000	0.000
143	A	144	TRP	0	0.032	-0.006	18.257	-0.002	-0.002	0.000	0.000	0.000	0.000
144	A	145	VAL	0	-0.014	0.004	21.108	0.008	0.008	0.000	0.000	0.000	0.000
145	A	146	LYS	1	0.896	0.968	14.885	0.144	0.144	0.000	0.000	0.000	0.000
146	A	147	ASP	-1	-0.882	-0.960	18.864	-0.055	-0.055	0.000	0.000	0.000	0.000
147	A	148	GLY	0	0.032	0.023	17.688	0.000	0.000	0.000	0.000	0.000	0.000
148	A	149	ASN	0	-0.034	-0.020	13.002	0.000	0.000	0.000	0.000	0.000	0.000
149	A	150	ILE	0	0.034	0.015	14.166	-0.034	-0.034	0.000	0.000	0.000	0.000
150	A	151	TYR	0	-0.080	-0.089	13.525	0.012	0.012	0.000	0.000	0.000	0.000
151	A	152	THR	0	0.005	0.010	17.020	0.002	0.002	0.000	0.000	0.000	0.000
152	A	153	SER	0	0.084	0.016	19.741	0.003	0.003	0.000	0.000	0.000	0.000
153	A	154	SER	0	-0.041	-0.014	21.723	0.012	0.012	0.000	0.000	0.000	0.000
154	A	155	GLY	0	-0.018	-0.022	24.699	0.000	0.000	0.000	0.000	0.000	0.000
155	A	156	VAL	0	0.057	0.021	23.881	-0.007	-0.007	0.000	0.000	0.000	0.000
156	A	157	SER	0	0.043	0.023	23.001	-0.006	-0.006	0.000	0.000	0.000	0.000
157	A	158	ALA	0	-0.030	-0.006	22.556	-0.009	-0.009	0.000	0.000	0.000	0.000
158	A	159	GLY	0	0.019	0.013	20.002	-0.013	-0.013	0.000	0.000	0.000	0.000
159	A	160	ILE	0	0.045	0.034	18.274	-0.022	-0.022	0.000	0.000	0.000	0.000
160	A	161	ASP	-1	-0.700	-0.832	17.847	-0.182	-0.182	0.000	0.000	0.000	0.000
161	A	162	MET	0	0.004	0.006	15.666	-0.003	-0.003	0.000	0.000	0.000	0.000
162	A	163	THR	0	-0.062	-0.023	12.739	-0.023	-0.023	0.000	0.000	0.000	0.000
163	A	164	LEU	0	0.033	0.018	13.199	-0.065	-0.065	0.000	0.000	0.000	0.000
164	A	165	GLY	0	0.020	0.015	14.312	-0.027	-0.027	0.000	0.000	0.000	0.000
165	A	166	PHE	0	-0.013	-0.010	8.067	0.012	0.012	0.000	0.000	0.000	0.000
166	A	167	ILE	0	0.006	0.001	8.737	-0.053	-0.053	0.000	0.000	0.000	0.000
167	A	168	GLU	-1	-0.908	-0.963	10.450	-0.280	-0.280	0.000	0.000	0.000	0.000
168	A	169	ASP	-1	-0.854	-0.882	12.295	-0.214	-0.214	0.000	0.000	0.000	0.000
169	A	170	LEU	0	-0.092	-0.037	5.496	0.064	0.064	0.000	0.000	0.000	0.000
170	A	171	ILE	0	-0.008	-0.010	4.834	0.026	0.026	0.000	0.000	0.000	0.000
171	A	172	GLY	0	-0.018	0.010	8.225	0.065	0.065	0.000	0.000	0.000	0.000
172	A	173	LYS	1	0.887	0.934	11.798	0.126	0.126	0.000	0.000	0.000	0.000
173	A	174	GLU	-1	-0.933	-0.974	14.420	-0.231	-0.231	0.000	0.000	0.000	0.000
174	A	175	LYS	1	1.042	1.024	8.236	0.895	0.895	0.000	0.000	0.000	0.000
175	A	176	ALA	0	0.010	0.020	12.592	0.002	0.002	0.000	0.000	0.000	0.000
176	A	177	LEU	0	-0.036	-0.034	14.448	0.036	0.036	0.000	0.000	0.000	0.000
177	A	178	GLU	-1	-0.947	-0.976	13.585	-0.364	-0.364	0.000	0.000	0.000	0.000
178	A	179	ILE	0	0.044	0.039	11.766	0.034	0.034	0.000	0.000	0.000	0.000
179	A	180	SER	0	-0.077	-0.025	16.005	0.047	0.047	0.000	0.000	0.000	0.000
180	A	181	ARG	1	0.918	0.946	18.992	0.226	0.226	0.000	0.000	0.000	0.000
181	A	182	SER	0	-0.038	-0.022	17.753	0.014	0.014	0.000	0.000	0.000	0.000
182	A	183	ILE	0	-0.025	-0.007	17.638	0.018	0.018	0.000	0.000	0.000	0.000
183	A	184	GLU	-1	-1.007	-0.993	20.640	-0.097	-0.097	0.000	0.000	0.000	0.000
184	A	185	TYR	0	-0.089	-0.051	20.557	0.017	0.017	0.000	0.000	0.000	0.000
185	A	186	PHE	0	-0.067	-0.044	22.659	-0.007	-0.007	0.000	0.000	0.000	0.000
186	A	187	TRP	0	0.031	0.014	17.397	-0.001	-0.001	0.000	0.000	0.000	0.000
187	A	188	ASN	0	-0.124	-0.072	22.556	0.016	0.016	0.000	0.000	0.000	0.000
188	A	189	GLU	-1	-0.833	-0.942	21.075	-0.164	-0.164	0.000	0.000	0.000	0.000
189	A	190	ASP	-1	-0.860	-0.921	22.458	-0.095	-0.095	0.000	0.000	0.000	0.000
190	A	191	SER	0	0.029	0.018	21.754	-0.001	-0.001	0.000	0.000	0.000	0.000
191	A	192	ASN	0	-0.040	-0.035	23.715	0.003	0.003	0.000	0.000	0.000	0.000
192	A	193	TYR	0	-0.020	-0.001	27.171	0.006	0.006	0.000	0.000	0.000	0.000
193	A	194	ASP	-1	-0.815	-0.932	28.349	-0.090	-0.090	0.000	0.000	0.000	0.000
194	A	195	PRO	0	-0.017	-0.002	29.818	0.007	0.007	0.000	0.000	0.000	0.000
195	A	196	PHE	0	0.006	-0.019	29.756	0.006	0.006	0.000	0.000	0.000	0.000
196	A	197	SER	0	-0.036	-0.035	31.959	0.003	0.003	0.000	0.000	0.000	0.000
197	A	198	LYS	1	0.911	0.957	33.976	0.062	0.062	0.000	0.000	0.000	0.000
198	A	199	ILE	0	-0.011	0.010	35.555	0.003	0.003	0.000	0.000	0.000	0.000
199	A	200	TYR	0	0.040	0.048	34.467	0.004	0.004	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:2:SER)