FMO DATABASE

FMODB ID: K9893

Calculation Name: 1VK0-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1VK0

Chain ID: A

ChEMBL ID:

UniProt ID: Q9FNG3

Base Structure: X-ray

Registration Date: 2023-06-22

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	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	206
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2383373.835863
FMO2-HF: Nuclear repulsion	2303459.450878
FMO2-HF: Total energy	-79914.384986
FMO2-MP2: Total energy	-80152.637667

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:1:SER)

Summations of interaction energy for fragment #1(A:1: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.
-0.235	0.757	-0.004	-0.383	-0.606	0.002

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.011 / q_NPA : -0.020

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	3	SER	0	-0.008	-0.019	3.858	-0.747	0.245	-0.004	-0.383	-0.606	0.002
4	A	4	PHE	0	0.042	0.005	6.161	0.367	0.367	0.000	0.000	0.000	0.000
5	A	5	ASP	-1	-0.804	-0.870	6.936	-1.193	-1.193	0.000	0.000	0.000	0.000
6	A	6	GLY	0	0.023	0.029	9.578	0.028	0.028	0.000	0.000	0.000	0.000
7	A	7	PRO	0	0.000	0.016	13.070	-0.061	-0.061	0.000	0.000	0.000	0.000
8	A	8	LYS	1	0.864	0.934	14.134	0.475	0.475	0.000	0.000	0.000	0.000
9	A	9	PHE	0	0.041	0.022	17.552	-0.008	-0.008	0.000	0.000	0.000	0.000
10	A	10	LYS	1	0.837	0.928	21.233	0.161	0.161	0.000	0.000	0.000	0.000
11	A	11	MET	0	0.025	0.034	22.316	0.017	0.017	0.000	0.000	0.000	0.000
12	A	12	THR	0	0.015	-0.008	25.629	-0.008	-0.008	0.000	0.000	0.000	0.000
13	A	13	ASP	-1	-0.783	-0.855	25.707	-0.048	-0.048	0.000	0.000	0.000	0.000
14	A	14	GLY	0	-0.057	-0.031	26.471	-0.003	-0.003	0.000	0.000	0.000	0.000
15	A	15	SER	0	-0.072	-0.064	21.706	-0.023	-0.023	0.000	0.000	0.000	0.000
16	A	16	TYR	0	0.014	-0.020	18.942	-0.007	-0.007	0.000	0.000	0.000	0.000
17	A	17	VAL	0	0.061	0.057	18.215	-0.011	-0.011	0.000	0.000	0.000	0.000
18	A	18	GLN	0	-0.031	-0.027	10.908	-0.017	-0.017	0.000	0.000	0.000	0.000
19	A	19	THR	0	-0.018	-0.027	14.680	0.084	0.084	0.000	0.000	0.000	0.000
20	A	20	LYS	1	0.787	0.881	7.808	0.308	0.308	0.000	0.000	0.000	0.000
21	A	21	THR	0	0.038	0.022	13.412	0.069	0.069	0.000	0.000	0.000	0.000
22	A	22	ILE	0	-0.049	-0.022	11.404	-0.010	-0.010	0.000	0.000	0.000	0.000
23	A	23	ASP	-1	-0.805	-0.852	14.995	0.078	0.078	0.000	0.000	0.000	0.000
24	A	24	VAL	0	-0.036	-0.025	15.864	0.051	0.051	0.000	0.000	0.000	0.000
25	A	25	GLY	0	0.063	0.023	16.976	-0.054	-0.054	0.000	0.000	0.000	0.000
26	A	26	SER	0	0.011	-0.011	18.048	0.043	0.043	0.000	0.000	0.000	0.000
27	A	27	SER	0	-0.060	-0.025	15.851	-0.002	-0.002	0.000	0.000	0.000	0.000
28	A	28	THR	0	-0.011	0.013	12.665	0.069	0.069	0.000	0.000	0.000	0.000
29	A	29	ASP	-1	-0.782	-0.867	9.162	1.732	1.732	0.000	0.000	0.000	0.000
30	A	30	ILE	0	0.030	0.007	10.527	0.078	0.078	0.000	0.000	0.000	0.000
31	A	31	SER	0	-0.032	-0.025	11.027	0.039	0.039	0.000	0.000	0.000	0.000
32	A	32	PRO	0	0.005	0.008	6.308	-0.073	-0.073	0.000	0.000	0.000	0.000
33	A	33	TYR	0	0.028	0.006	6.820	-0.270	-0.270	0.000	0.000	0.000	0.000
34	A	34	LEU	0	0.025	0.013	10.378	-0.167	-0.167	0.000	0.000	0.000	0.000
35	A	35	SER	0	-0.064	-0.059	10.270	-0.203	-0.203	0.000	0.000	0.000	0.000
36	A	36	LEU	0	0.018	0.022	6.657	-0.156	-0.156	0.000	0.000	0.000	0.000
37	A	37	ILE	0	0.012	0.019	11.088	-0.153	-0.153	0.000	0.000	0.000	0.000
38	A	38	ARG	1	0.883	0.941	13.331	-0.944	-0.944	0.000	0.000	0.000	0.000
39	A	39	GLU	-1	-0.939	-0.969	10.666	0.798	0.798	0.000	0.000	0.000	0.000
40	A	40	ASP	-1	-0.751	-0.830	13.941	0.067	0.067	0.000	0.000	0.000	0.000
41	A	41	SER	0	0.024	-0.012	15.553	-0.049	-0.049	0.000	0.000	0.000	0.000
42	A	42	ILE	0	-0.093	-0.055	18.016	-0.034	-0.034	0.000	0.000	0.000	0.000
43	A	43	LEU	0	-0.074	-0.027	14.883	-0.027	-0.027	0.000	0.000	0.000	0.000
44	A	44	ASN	0	-0.053	-0.046	15.623	-0.040	-0.040	0.000	0.000	0.000	0.000
45	A	45	GLY	0	0.016	0.023	19.687	-0.029	-0.029	0.000	0.000	0.000	0.000
46	A	46	ASN	0	0.016	0.006	21.597	0.011	0.011	0.000	0.000	0.000	0.000
47	A	47	ARG	1	0.851	0.921	22.199	-0.278	-0.278	0.000	0.000	0.000	0.000
48	A	48	ALA	0	0.059	0.046	23.235	0.010	0.010	0.000	0.000	0.000	0.000
49	A	49	VAL	0	-0.044	-0.016	19.718	0.021	0.021	0.000	0.000	0.000	0.000
50	A	50	ILE	0	-0.001	0.016	22.204	-0.005	-0.005	0.000	0.000	0.000	0.000
51	A	51	PHE	0	-0.048	-0.044	22.370	0.022	0.022	0.000	0.000	0.000	0.000
52	A	52	ASP	-1	-0.767	-0.863	24.287	0.066	0.066	0.000	0.000	0.000	0.000
53	A	53	VAL	0	-0.026	-0.017	24.725	0.025	0.025	0.000	0.000	0.000	0.000
54	A	54	TYR	0	-0.062	-0.045	23.966	-0.017	-0.017	0.000	0.000	0.000	0.000
55	A	55	TRP	0	-0.022	-0.037	27.801	0.014	0.014	0.000	0.000	0.000	0.000
56	A	56	ASP	-1	-0.867	-0.918	30.338	0.069	0.069	0.000	0.000	0.000	0.000
57	A	57	VAL	0	-0.011	-0.009	31.789	0.006	0.006	0.000	0.000	0.000	0.000
58	A	58	GLY	0	0.011	0.022	35.572	-0.007	-0.007	0.000	0.000	0.000	0.000
59	A	59	PHE	0	0.003	-0.022	37.433	0.000	0.000	0.000	0.000	0.000	0.000
60	A	60	PRO	0	-0.070	-0.043	39.436	-0.001	-0.001	0.000	0.000	0.000	0.000
61	A	61	GLU	-1	-0.774	-0.852	40.089	0.064	0.064	0.000	0.000	0.000	0.000
62	A	62	THR	0	0.007	-0.003	39.167	-0.004	-0.004	0.000	0.000	0.000	0.000
63	A	63	GLU	-1	-0.816	-0.892	41.477	0.086	0.086	0.000	0.000	0.000	0.000
64	A	64	THR	0	-0.048	-0.053	42.525	-0.004	-0.004	0.000	0.000	0.000	0.000
65	A	65	LYS	1	0.764	0.882	44.907	-0.063	-0.063	0.000	0.000	0.000	0.000
66	A	66	THR	0	0.052	0.038	41.093	-0.005	-0.005	0.000	0.000	0.000	0.000
67	A	67	LYS	1	0.863	0.911	41.973	-0.055	-0.055	0.000	0.000	0.000	0.000
68	A	68	THR	0	0.030	0.019	38.420	-0.003	-0.003	0.000	0.000	0.000	0.000
69	A	69	SER	0	-0.019	-0.012	37.374	0.003	0.003	0.000	0.000	0.000	0.000
70	A	70	GLY	0	-0.017	0.004	36.281	0.005	0.005	0.000	0.000	0.000	0.000
71	A	71	TRP	0	-0.025	0.003	34.392	-0.002	-0.002	0.000	0.000	0.000	0.000
72	A	72	SER	0	-0.006	0.007	30.213	0.009	0.009	0.000	0.000	0.000	0.000
73	A	73	LEU	0	0.024	0.000	25.110	-0.006	-0.006	0.000	0.000	0.000	0.000
74	A	74	SER	0	-0.003	0.007	25.836	0.009	0.009	0.000	0.000	0.000	0.000
75	A	75	SER	0	-0.047	-0.040	22.419	0.001	0.001	0.000	0.000	0.000	0.000
76	A	76	VAL	0	0.009	0.018	20.489	-0.003	-0.003	0.000	0.000	0.000	0.000
77	A	77	LYS	1	0.826	0.918	20.348	-0.066	-0.066	0.000	0.000	0.000	0.000
78	A	78	LEU	0	-0.022	-0.009	17.582	0.016	0.016	0.000	0.000	0.000	0.000
79	A	79	SER	0	0.026	-0.004	18.494	-0.018	-0.018	0.000	0.000	0.000	0.000
80	A	80	THR	0	-0.047	-0.041	17.071	0.016	0.016	0.000	0.000	0.000	0.000
81	A	81	ARG	1	0.847	0.909	19.712	-0.044	-0.044	0.000	0.000	0.000	0.000
82	A	82	ASN	0	-0.030	-0.032	16.024	-0.057	-0.057	0.000	0.000	0.000	0.000
83	A	83	LEU	0	-0.031	-0.001	12.473	-0.053	-0.053	0.000	0.000	0.000	0.000
84	A	84	CYS	0	-0.031	-0.010	15.814	0.026	0.026	0.000	0.000	0.000	0.000
85	A	85	LEU	0	-0.027	-0.012	12.786	-0.025	-0.025	0.000	0.000	0.000	0.000
86	A	86	PHE	0	0.027	0.009	15.944	0.020	0.020	0.000	0.000	0.000	0.000
87	A	87	LEU	0	-0.020	-0.020	14.820	0.032	0.032	0.000	0.000	0.000	0.000
88	A	88	ARG	1	0.873	0.889	18.316	-0.064	-0.064	0.000	0.000	0.000	0.000
89	A	89	LEU	0	-0.017	-0.003	19.617	0.041	0.041	0.000	0.000	0.000	0.000
90	A	90	PRO	0	-0.014	0.008	20.585	-0.029	-0.029	0.000	0.000	0.000	0.000
91	A	91	LYS	1	0.888	0.915	23.351	-0.108	-0.108	0.000	0.000	0.000	0.000
92	A	92	PRO	0	-0.044	-0.007	25.763	-0.002	-0.002	0.000	0.000	0.000	0.000
93	A	93	PHE	0	0.065	0.018	23.847	0.020	0.020	0.000	0.000	0.000	0.000
94	A	94	HIS	0	0.030	0.005	21.362	0.000	0.000	0.000	0.000	0.000	0.000
95	A	95	ASP	-1	-0.796	-0.893	21.241	0.370	0.370	0.000	0.000	0.000	0.000
96	A	96	ASN	0	-0.013	-0.023	15.969	-0.034	-0.034	0.000	0.000	0.000	0.000
97	A	97	LEU	0	0.040	0.021	17.468	0.057	0.057	0.000	0.000	0.000	0.000
98	A	98	LYS	1	0.804	0.891	19.585	-0.362	-0.362	0.000	0.000	0.000	0.000
99	A	99	ASP	-1	-0.820	-0.882	16.068	0.712	0.712	0.000	0.000	0.000	0.000
100	A	100	LEU	0	0.029	0.022	18.132	0.011	0.011	0.000	0.000	0.000	0.000
101	A	101	TYR	0	-0.045	-0.033	19.511	-0.019	-0.019	0.000	0.000	0.000	0.000
102	A	102	ARG	1	0.790	0.852	17.927	-0.588	-0.588	0.000	0.000	0.000	0.000
103	A	103	PHE	0	-0.028	-0.009	16.858	-0.002	-0.002	0.000	0.000	0.000	0.000
104	A	104	PHE	0	0.090	0.031	20.035	-0.020	-0.020	0.000	0.000	0.000	0.000
105	A	105	ALA	0	-0.011	0.011	23.372	-0.030	-0.030	0.000	0.000	0.000	0.000
106	A	106	SER	0	-0.008	0.002	21.380	-0.021	-0.021	0.000	0.000	0.000	0.000
107	A	107	LYS	1	0.985	0.978	23.745	-0.232	-0.232	0.000	0.000	0.000	0.000
108	A	108	PHE	0	-0.075	-0.027	19.870	-0.011	-0.011	0.000	0.000	0.000	0.000
109	A	109	VAL	0	0.036	0.030	20.321	0.002	0.002	0.000	0.000	0.000	0.000
110	A	110	THR	0	0.010	0.015	23.696	0.005	0.005	0.000	0.000	0.000	0.000
111	A	111	PHE	0	-0.013	-0.004	21.455	-0.001	-0.001	0.000	0.000	0.000	0.000
112	A	112	VAL	0	0.021	0.019	26.052	-0.014	-0.014	0.000	0.000	0.000	0.000
113	A	113	GLY	0	0.051	0.022	26.914	0.006	0.006	0.000	0.000	0.000	0.000
114	A	114	VAL	0	-0.004	-0.011	29.364	-0.007	-0.007	0.000	0.000	0.000	0.000
115	A	115	GLN	0	-0.039	-0.047	32.445	0.005	0.005	0.000	0.000	0.000	0.000
116	A	116	ILE	0	0.003	0.014	29.798	0.001	0.001	0.000	0.000	0.000	0.000
117	A	117	GLU	-1	-0.834	-0.904	33.058	0.093	0.093	0.000	0.000	0.000	0.000
118	A	118	GLU	-1	-0.881	-0.931	36.282	0.082	0.082	0.000	0.000	0.000	0.000
119	A	119	ASP	-1	-0.826	-0.910	31.065	0.111	0.111	0.000	0.000	0.000	0.000
120	A	120	LEU	0	-0.038	-0.035	30.569	0.014	0.014	0.000	0.000	0.000	0.000
121	A	121	ASP	-1	-0.803	-0.864	32.922	0.121	0.121	0.000	0.000	0.000	0.000
122	A	122	LEU	0	0.048	0.026	33.646	0.005	0.005	0.000	0.000	0.000	0.000
123	A	123	LEU	0	-0.046	-0.028	27.539	0.009	0.009	0.000	0.000	0.000	0.000
124	A	124	ARG	1	0.740	0.854	30.918	-0.119	-0.119	0.000	0.000	0.000	0.000
125	A	125	GLU	-1	-0.929	-0.962	33.200	0.104	0.104	0.000	0.000	0.000	0.000
126	A	126	ASN	0	-0.035	-0.036	32.983	0.000	0.000	0.000	0.000	0.000	0.000
127	A	127	HIS	0	0.000	0.012	27.459	-0.009	-0.009	0.000	0.000	0.000	0.000
128	A	128	GLY	0	0.021	0.040	29.098	0.019	0.019	0.000	0.000	0.000	0.000
129	A	129	LEU	0	-0.076	-0.036	24.297	0.018	0.018	0.000	0.000	0.000	0.000
130	A	130	VAL	0	-0.013	-0.020	28.134	-0.016	-0.016	0.000	0.000	0.000	0.000
131	A	131	ILE	0	0.028	0.019	25.974	0.020	0.020	0.000	0.000	0.000	0.000
132	A	132	ARG	1	0.777	0.874	26.386	-0.280	-0.280	0.000	0.000	0.000	0.000
133	A	133	ASN	0	-0.059	-0.036	27.112	-0.024	-0.024	0.000	0.000	0.000	0.000
134	A	134	ALA	0	0.021	0.017	27.975	0.012	0.012	0.000	0.000	0.000	0.000
135	A	135	ILE	0	0.022	0.015	30.030	-0.008	-0.008	0.000	0.000	0.000	0.000
136	A	136	ASN	0	-0.003	-0.004	31.481	0.000	0.000	0.000	0.000	0.000	0.000
137	A	137	VAL	0	0.018	-0.008	31.159	-0.005	-0.005	0.000	0.000	0.000	0.000
138	A	138	GLY	0	0.053	0.028	33.700	-0.006	-0.006	0.000	0.000	0.000	0.000
139	A	139	LYS	1	0.799	0.891	36.712	-0.081	-0.081	0.000	0.000	0.000	0.000
140	A	140	LEU	0	0.034	0.017	33.996	-0.003	-0.003	0.000	0.000	0.000	0.000
141	A	141	ALA	0	0.022	0.007	36.391	-0.004	-0.004	0.000	0.000	0.000	0.000
142	A	142	ALA	0	-0.051	-0.016	38.151	-0.005	-0.005	0.000	0.000	0.000	0.000
143	A	143	GLU	-1	-0.958	-0.985	40.887	0.068	0.068	0.000	0.000	0.000	0.000
144	A	144	ALA	0	-0.016	-0.002	38.932	-0.003	-0.003	0.000	0.000	0.000	0.000
145	A	145	ARG	1	0.733	0.808	36.604	-0.039	-0.039	0.000	0.000	0.000	0.000
146	A	146	GLY	0	0.000	0.023	42.309	-0.004	-0.004	0.000	0.000	0.000	0.000
147	A	147	THR	0	-0.102	-0.055	43.305	-0.004	-0.004	0.000	0.000	0.000	0.000
148	A	148	LEU	0	0.043	-0.005	43.758	0.001	0.001	0.000	0.000	0.000	0.000
149	A	149	VAL	0	0.004	-0.004	43.931	0.002	0.002	0.000	0.000	0.000	0.000
150	A	150	LEU	0	0.003	-0.006	39.444	0.000	0.000	0.000	0.000	0.000	0.000
151	A	151	GLU	-1	-0.834	-0.900	39.281	0.065	0.065	0.000	0.000	0.000	0.000
152	A	152	PHE	0	-0.062	-0.013	39.918	0.003	0.003	0.000	0.000	0.000	0.000
153	A	153	LEU	0	-0.045	0.000	38.285	-0.004	-0.004	0.000	0.000	0.000	0.000
154	A	154	GLY	0	0.063	0.033	35.827	0.006	0.006	0.000	0.000	0.000	0.000
155	A	155	THR	0	-0.006	-0.039	29.820	-0.002	-0.002	0.000	0.000	0.000	0.000
156	A	156	ARG	1	0.846	0.891	32.760	0.002	0.002	0.000	0.000	0.000	0.000
157	A	157	GLU	-1	-0.795	-0.878	33.930	0.007	0.007	0.000	0.000	0.000	0.000
158	A	158	LEU	0	0.010	0.003	33.609	-0.001	-0.001	0.000	0.000	0.000	0.000
159	A	159	ALA	0	0.044	0.016	31.994	0.000	0.000	0.000	0.000	0.000	0.000
160	A	160	HIS	0	-0.106	-0.062	33.921	-0.006	-0.006	0.000	0.000	0.000	0.000
161	A	161	ARG	1	0.843	0.907	36.955	-0.017	-0.017	0.000	0.000	0.000	0.000
162	A	162	VAL	0	0.007	0.017	34.839	0.001	0.001	0.000	0.000	0.000	0.000
163	A	163	LEU	0	-0.019	-0.012	31.243	-0.001	-0.001	0.000	0.000	0.000	0.000
164	A	164	TRP	0	-0.093	-0.034	35.586	-0.006	-0.006	0.000	0.000	0.000	0.000
165	A	165	SER	0	-0.009	0.003	33.171	-0.002	-0.002	0.000	0.000	0.000	0.000
166	A	166	ASP	-1	-0.912	-0.956	33.996	-0.039	-0.039	0.000	0.000	0.000	0.000
167	A	167	LEU	0	0.011	-0.001	32.396	0.002	0.002	0.000	0.000	0.000	0.000
168	A	168	GLY	0	0.043	0.028	34.126	0.001	0.001	0.000	0.000	0.000	0.000
169	A	169	GLN	0	-0.047	-0.041	28.122	0.004	0.004	0.000	0.000	0.000	0.000
170	A	170	LEU	0	-0.019	0.000	29.285	-0.002	-0.002	0.000	0.000	0.000	0.000
171	A	171	ASP	-1	-0.784	-0.863	31.669	-0.011	-0.011	0.000	0.000	0.000	0.000
172	A	172	SER	0	-0.061	-0.024	33.476	0.003	0.003	0.000	0.000	0.000	0.000
173	A	173	ILE	0	-0.033	-0.008	28.085	0.000	0.000	0.000	0.000	0.000	0.000
174	A	174	GLH	0	-0.054	-0.070	31.766	0.003	0.003	0.000	0.000	0.000	0.000
175	A	175	ALA	0	-0.033	-0.014	34.136	0.004	0.004	0.000	0.000	0.000	0.000
176	A	176	LYS	1	0.756	0.869	31.967	0.056	0.056	0.000	0.000	0.000	0.000
177	A	177	TRP	0	0.096	0.046	28.068	-0.007	-0.007	0.000	0.000	0.000	0.000
178	A	178	GLU	-1	-0.835	-0.907	32.705	-0.018	-0.018	0.000	0.000	0.000	0.000
179	A	179	LYS	1	0.782	0.867	34.859	0.023	0.023	0.000	0.000	0.000	0.000
180	A	180	ALA	0	-0.041	0.006	30.430	-0.008	-0.008	0.000	0.000	0.000	0.000
181	A	181	GLY	0	0.011	0.012	28.076	0.004	0.004	0.000	0.000	0.000	0.000
182	A	182	PRO	0	0.010	-0.014	23.984	0.002	0.002	0.000	0.000	0.000	0.000
183	A	183	GLU	-1	-0.870	-0.946	20.434	-0.176	-0.176	0.000	0.000	0.000	0.000
184	A	184	GLU	-1	-0.764	-0.868	23.494	-0.068	-0.068	0.000	0.000	0.000	0.000
185	A	185	GLN	0	-0.029	-0.013	26.362	0.011	0.011	0.000	0.000	0.000	0.000
186	A	186	LEU	0	-0.031	-0.005	18.577	0.014	0.014	0.000	0.000	0.000	0.000
187	A	187	GLU	-1	-0.818	-0.906	22.896	-0.094	-0.094	0.000	0.000	0.000	0.000
188	A	188	ALA	0	0.010	-0.001	23.792	0.009	0.009	0.000	0.000	0.000	0.000
189	A	189	ALA	0	0.004	0.009	24.019	0.011	0.011	0.000	0.000	0.000	0.000
190	A	190	ALA	0	0.031	-0.007	20.923	0.020	0.020	0.000	0.000	0.000	0.000
191	A	191	ILE	0	-0.022	-0.011	22.639	0.008	0.008	0.000	0.000	0.000	0.000
192	A	192	GLU	-1	-0.787	-0.868	25.522	0.034	0.034	0.000	0.000	0.000	0.000
193	A	193	GLY	0	0.007	0.012	23.170	0.012	0.012	0.000	0.000	0.000	0.000
194	A	194	TRP	0	0.023	-0.001	22.845	0.012	0.012	0.000	0.000	0.000	0.000
195	A	195	LEU	0	-0.021	0.007	24.319	0.004	0.004	0.000	0.000	0.000	0.000
196	A	196	ILE	0	0.007	-0.006	27.223	0.004	0.004	0.000	0.000	0.000	0.000
197	A	197	VAL	0	-0.042	-0.015	22.627	0.011	0.011	0.000	0.000	0.000	0.000
198	A	198	ASN	0	-0.003	-0.008	25.948	0.000	0.000	0.000	0.000	0.000	0.000
199	A	199	VAL	0	-0.031	-0.004	28.638	-0.001	-0.001	0.000	0.000	0.000	0.000
200	A	200	TRP	0	0.015	-0.002	27.368	0.003	0.003	0.000	0.000	0.000	0.000
201	A	201	ASP	-1	-0.836	-0.928	26.112	0.072	0.072	0.000	0.000	0.000	0.000
202	A	202	GLN	0	-0.016	0.020	29.173	-0.004	-0.004	0.000	0.000	0.000	0.000
203	A	203	LEU	0	0.006	-0.013	33.012	0.002	0.002	0.000	0.000	0.000	0.000
204	A	204	SER	0	-0.060	-0.021	30.483	0.008	0.008	0.000	0.000	0.000	0.000
205	A	205	ASP	-1	-1.012	-0.998	31.483	0.075	0.075	0.000	0.000	0.000	0.000
206	A	206	GLU	-1	-0.833	-0.862	34.562	0.039	0.039	0.000	0.000	0.000	0.000

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