FMO DATABASE

FMODB ID: R87V8

Calculation Name: 1GZ0-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1GZ0

Chain ID: A

ChEMBL ID:

UniProt ID: P63177

Base Structure: X-ray

Registration Date: 2023-09-24

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	242
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2830510.47845
FMO2-HF: Nuclear repulsion	2736862.084616
FMO2-HF: Total energy	-93648.393834
FMO2-MP2: Total energy	-93918.3601

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.
-4.312	2.161	2.713	-3.839	-5.347	-0.004

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 : -0.056 / q_NPA : -0.044

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	MET	0	-0.016	-0.004	2.756	1.704	3.577	0.051	-0.782	-1.142	0.001
4	A	5	ILE	0	-0.001	0.019	6.131	-0.281	-0.281	0.000	0.000	0.000	0.000
5	A	6	TYR	0	0.049	0.005	9.460	0.062	0.062	0.000	0.000	0.000	0.000
6	A	7	GLY	0	0.002	0.006	12.616	0.000	0.000	0.000	0.000	0.000	0.000
7	A	8	ILE	0	0.018	-0.005	15.275	0.060	0.060	0.000	0.000	0.000	0.000
8	A	9	HIS	0	0.017	-0.005	17.912	0.047	0.047	0.000	0.000	0.000	0.000
9	A	10	ALA	0	0.021	0.017	12.949	0.016	0.016	0.000	0.000	0.000	0.000
10	A	11	VAL	0	-0.014	-0.001	12.689	0.097	0.097	0.000	0.000	0.000	0.000
11	A	12	GLN	0	0.012	-0.016	14.145	0.022	0.022	0.000	0.000	0.000	0.000
12	A	13	ALA	0	0.037	0.037	15.579	0.014	0.014	0.000	0.000	0.000	0.000
13	A	14	LEU	0	-0.007	-0.011	9.140	0.027	0.027	0.000	0.000	0.000	0.000
14	A	15	LEU	0	-0.028	-0.023	13.744	0.038	0.038	0.000	0.000	0.000	0.000
15	A	16	GLU	-1	-0.962	-0.972	16.057	0.323	0.323	0.000	0.000	0.000	0.000
16	A	17	ARG	1	0.909	0.963	15.713	-0.461	-0.461	0.000	0.000	0.000	0.000
17	A	18	ALA	0	0.012	0.015	11.799	0.008	0.008	0.000	0.000	0.000	0.000
18	A	19	PRO	0	0.057	0.029	11.879	0.178	0.178	0.000	0.000	0.000	0.000
19	A	20	GLU	-1	-0.880	-0.938	11.259	1.151	1.151	0.000	0.000	0.000	0.000
20	A	21	ARG	1	0.799	0.894	7.147	-1.284	-1.284	0.000	0.000	0.000	0.000
21	A	22	PHE	0	-0.010	-0.010	7.107	0.663	0.663	0.000	0.000	0.000	0.000
22	A	23	GLN	0	-0.089	-0.028	4.024	1.555	1.948	0.003	-0.077	-0.319	0.000
23	A	24	GLU	-1	-0.859	-0.943	7.271	-0.218	-0.218	0.000	0.000	0.000	0.000
24	A	25	VAL	0	0.018	0.025	8.275	0.174	0.174	0.000	0.000	0.000	0.000
25	A	26	PHE	0	-0.033	-0.007	6.957	-0.126	-0.126	0.000	0.000	0.000	0.000
26	A	27	ILE	0	0.040	0.016	12.196	-0.001	-0.001	0.000	0.000	0.000	0.000
27	A	28	LEU	0	-0.035	0.007	15.813	-0.035	-0.035	0.000	0.000	0.000	0.000
28	A	29	LYS	1	0.937	0.984	18.627	0.066	0.066	0.000	0.000	0.000	0.000
29	A	30	GLY	0	-0.020	-0.017	20.545	-0.017	-0.017	0.000	0.000	0.000	0.000
30	A	31	ARG	1	0.850	0.924	20.592	-0.062	-0.062	0.000	0.000	0.000	0.000
31	A	32	GLU	-1	-0.869	-0.917	23.868	0.097	0.097	0.000	0.000	0.000	0.000
32	A	33	ASP	-1	-0.777	-0.894	23.725	0.047	0.047	0.000	0.000	0.000	0.000
33	A	34	LYS	1	0.914	0.966	25.004	-0.073	-0.073	0.000	0.000	0.000	0.000
34	A	35	ARG	1	0.884	0.917	23.775	-0.057	-0.057	0.000	0.000	0.000	0.000
35	A	36	LEU	0	0.030	0.008	19.128	0.011	0.011	0.000	0.000	0.000	0.000
36	A	37	LEU	0	0.093	0.073	21.202	0.031	0.031	0.000	0.000	0.000	0.000
37	A	38	PRO	0	-0.040	-0.017	22.931	0.015	0.015	0.000	0.000	0.000	0.000
38	A	39	LEU	0	-0.030	-0.002	16.413	0.019	0.019	0.000	0.000	0.000	0.000
39	A	40	ILE	0	-0.008	-0.034	18.567	0.037	0.037	0.000	0.000	0.000	0.000
40	A	41	HIS	0	0.070	0.034	19.553	0.025	0.025	0.000	0.000	0.000	0.000
41	A	42	ALA	0	-0.016	0.019	19.775	0.010	0.010	0.000	0.000	0.000	0.000
42	A	43	LEU	0	0.000	-0.008	14.077	0.038	0.038	0.000	0.000	0.000	0.000
43	A	44	GLU	-1	-0.893	-0.959	17.294	0.256	0.256	0.000	0.000	0.000	0.000
44	A	45	SER	0	-0.092	-0.058	19.498	-0.008	-0.008	0.000	0.000	0.000	0.000
45	A	46	GLN	0	-0.049	-0.028	16.287	0.045	0.045	0.000	0.000	0.000	0.000
46	A	47	GLY	0	-0.011	0.021	17.345	0.034	0.034	0.000	0.000	0.000	0.000
47	A	48	VAL	0	-0.049	-0.023	11.844	0.073	0.073	0.000	0.000	0.000	0.000
48	A	49	VAL	0	0.000	-0.001	11.970	-0.096	-0.096	0.000	0.000	0.000	0.000
49	A	50	ILE	0	-0.002	-0.004	12.368	0.077	0.077	0.000	0.000	0.000	0.000
50	A	51	GLN	0	-0.039	-0.025	12.031	-0.094	-0.094	0.000	0.000	0.000	0.000
51	A	52	LEU	0	-0.021	-0.002	14.071	-0.010	-0.010	0.000	0.000	0.000	0.000
52	A	53	ALA	0	0.051	0.010	13.951	-0.045	-0.045	0.000	0.000	0.000	0.000
53	A	54	ASN	0	-0.011	0.006	16.074	0.012	0.012	0.000	0.000	0.000	0.000
54	A	55	ARG	1	0.977	0.972	17.071	0.083	0.083	0.000	0.000	0.000	0.000
55	A	56	GLN	0	0.085	0.053	17.545	-0.011	-0.011	0.000	0.000	0.000	0.000
56	A	57	TYR	0	-0.012	-0.016	10.000	-0.099	-0.099	0.000	0.000	0.000	0.000
57	A	58	LEU	0	-0.017	-0.025	12.127	-0.060	-0.060	0.000	0.000	0.000	0.000
58	A	59	ASP	-1	-0.860	-0.929	14.055	-0.175	-0.175	0.000	0.000	0.000	0.000
59	A	60	GLU	-1	-0.918	-0.956	13.606	-0.511	-0.511	0.000	0.000	0.000	0.000
60	A	61	LYS	1	0.983	0.998	7.509	1.077	1.077	0.000	0.000	0.000	0.000
61	A	62	SER	0	-0.150	-0.106	9.966	0.070	0.070	0.000	0.000	0.000	0.000
62	A	63	ASP	-1	-0.945	-0.970	12.061	-0.626	-0.626	0.000	0.000	0.000	0.000
63	A	64	GLY	0	-0.005	0.019	14.984	0.057	0.057	0.000	0.000	0.000	0.000
64	A	65	ALA	0	0.024	0.029	15.192	0.034	0.034	0.000	0.000	0.000	0.000
65	A	66	VAL	0	-0.049	-0.032	17.149	0.014	0.014	0.000	0.000	0.000	0.000
66	A	67	HIS	0	0.064	0.029	14.970	0.083	0.083	0.000	0.000	0.000	0.000
67	A	68	GLN	0	-0.068	-0.033	16.637	0.061	0.061	0.000	0.000	0.000	0.000
68	A	69	GLY	0	-0.054	-0.070	17.842	0.019	0.019	0.000	0.000	0.000	0.000
69	A	70	ILE	0	-0.009	-0.003	13.770	0.005	0.005	0.000	0.000	0.000	0.000
70	A	71	ILE	0	0.019	-0.006	8.738	-0.027	-0.027	0.000	0.000	0.000	0.000
71	A	72	ALA	0	-0.012	0.013	8.573	-0.048	-0.048	0.000	0.000	0.000	0.000
72	A	73	ARG	1	0.909	0.955	2.732	-3.757	-2.530	0.666	-0.631	-1.263	0.005
73	A	74	VAL	0	0.021	-0.006	4.353	-0.378	-0.169	-0.001	-0.029	-0.179	0.000
74	A	75	LYS	1	0.867	0.950	2.816	-2.859	-1.075	0.591	-1.295	-1.079	-0.012
75	A	76	PRO	0	0.039	0.003	2.306	-2.344	-1.416	1.404	-1.024	-1.308	0.002
76	A	77	GLY	0	-0.022	0.007	5.373	-0.204	-0.145	-0.001	-0.001	-0.057	0.000
77	A	78	ARG	1	0.863	0.932	9.009	-0.715	-0.715	0.000	0.000	0.000	0.000
78	A	79	GLN	0	0.058	0.035	10.155	-0.181	-0.181	0.000	0.000	0.000	0.000
79	A	80	TYR	0	-0.053	-0.024	13.443	-0.008	-0.008	0.000	0.000	0.000	0.000
80	A	81	GLN	0	-0.034	-0.033	16.679	-0.071	-0.071	0.000	0.000	0.000	0.000
81	A	82	GLU	-1	-0.751	-0.887	18.961	0.134	0.134	0.000	0.000	0.000	0.000
82	A	83	ASN	0	-0.031	-0.030	21.840	-0.023	-0.023	0.000	0.000	0.000	0.000
83	A	84	ASP	-1	-0.799	-0.893	18.346	0.407	0.407	0.000	0.000	0.000	0.000
84	A	85	LEU	0	0.020	0.017	21.814	0.016	0.016	0.000	0.000	0.000	0.000
85	A	86	PRO	0	0.028	0.000	23.934	0.003	0.003	0.000	0.000	0.000	0.000
86	A	87	ASP	-1	-0.892	-0.931	23.278	0.265	0.265	0.000	0.000	0.000	0.000
87	A	88	LEU	0	-0.040	-0.016	20.997	0.005	0.005	0.000	0.000	0.000	0.000
88	A	89	ILE	0	-0.004	-0.007	23.406	-0.003	-0.003	0.000	0.000	0.000	0.000
89	A	90	ALA	0	0.035	0.028	26.934	-0.007	-0.007	0.000	0.000	0.000	0.000
90	A	91	SER	0	-0.126	-0.055	23.938	0.004	0.004	0.000	0.000	0.000	0.000
91	A	92	LEU	0	-0.052	-0.042	24.341	0.008	0.008	0.000	0.000	0.000	0.000
92	A	93	ASP	-1	-0.934	-0.958	27.654	0.172	0.172	0.000	0.000	0.000	0.000
93	A	94	GLN	0	-0.018	-0.024	30.320	-0.024	-0.024	0.000	0.000	0.000	0.000
94	A	95	PRO	0	-0.028	-0.004	28.821	0.003	0.003	0.000	0.000	0.000	0.000
95	A	96	PHE	0	-0.033	0.005	28.502	-0.019	-0.019	0.000	0.000	0.000	0.000
96	A	97	LEU	0	0.002	-0.023	26.046	0.015	0.015	0.000	0.000	0.000	0.000
97	A	98	LEU	0	0.023	0.033	26.537	-0.016	-0.016	0.000	0.000	0.000	0.000
98	A	99	ILE	0	-0.015	-0.004	26.993	0.011	0.011	0.000	0.000	0.000	0.000
99	A	100	LEU	0	-0.025	-0.014	25.926	-0.011	-0.011	0.000	0.000	0.000	0.000
100	A	101	ASP	-1	-0.809	-0.926	28.583	0.061	0.061	0.000	0.000	0.000	0.000
101	A	102	GLY	0	0.069	0.033	30.085	-0.005	-0.005	0.000	0.000	0.000	0.000
102	A	103	VAL	0	0.013	0.012	26.441	-0.008	-0.008	0.000	0.000	0.000	0.000
103	A	104	THR	0	0.001	-0.010	26.776	0.004	0.004	0.000	0.000	0.000	0.000
104	A	105	ASP	-1	-0.825	-0.913	26.517	-0.004	-0.004	0.000	0.000	0.000	0.000
105	A	106	PRO	0	-0.045	-0.037	21.956	0.012	0.012	0.000	0.000	0.000	0.000
106	A	107	HIS	0	0.028	0.019	23.325	0.013	0.013	0.000	0.000	0.000	0.000
107	A	108	ASN	0	0.032	0.006	25.589	0.015	0.015	0.000	0.000	0.000	0.000
108	A	109	LEU	0	-0.014	0.003	20.770	0.011	0.011	0.000	0.000	0.000	0.000
109	A	110	GLY	0	0.038	0.018	21.756	0.021	0.021	0.000	0.000	0.000	0.000
110	A	111	ALA	0	0.020	0.010	22.697	0.019	0.019	0.000	0.000	0.000	0.000
111	A	112	CYS	0	-0.046	-0.023	25.915	0.007	0.007	0.000	0.000	0.000	0.000
112	A	113	LEU	0	0.021	0.013	19.058	0.009	0.009	0.000	0.000	0.000	0.000
113	A	114	ARG	1	0.942	0.973	22.787	-0.104	-0.104	0.000	0.000	0.000	0.000
114	A	115	SER	0	-0.009	-0.014	23.661	0.008	0.008	0.000	0.000	0.000	0.000
115	A	116	ALA	0	0.021	0.009	24.158	-0.001	-0.001	0.000	0.000	0.000	0.000
116	A	117	ASP	-1	-0.906	-0.950	21.175	0.300	0.300	0.000	0.000	0.000	0.000
117	A	118	ALA	0	-0.043	-0.015	23.562	0.000	0.000	0.000	0.000	0.000	0.000
118	A	119	ALA	0	-0.047	-0.019	26.490	-0.004	-0.004	0.000	0.000	0.000	0.000
119	A	120	GLY	0	0.009	0.009	25.639	-0.005	-0.005	0.000	0.000	0.000	0.000
120	A	121	VAL	0	-0.088	-0.044	24.548	0.001	0.001	0.000	0.000	0.000	0.000
121	A	122	HIS	0	0.038	0.013	23.449	0.016	0.016	0.000	0.000	0.000	0.000
122	A	123	ALA	0	-0.004	-0.021	22.016	0.032	0.032	0.000	0.000	0.000	0.000
123	A	124	VAL	0	-0.013	0.012	22.095	-0.029	-0.029	0.000	0.000	0.000	0.000
124	A	125	ILE	0	0.021	0.012	22.689	0.013	0.013	0.000	0.000	0.000	0.000
125	A	126	VAL	0	-0.017	-0.006	22.972	-0.019	-0.019	0.000	0.000	0.000	0.000
126	A	127	PRO	0	-0.005	-0.004	24.943	0.007	0.007	0.000	0.000	0.000	0.000
127	A	128	LYS	1	0.933	0.949	19.642	-0.095	-0.095	0.000	0.000	0.000	0.000
128	A	129	ASP	-1	-0.949	-0.960	23.832	0.025	0.025	0.000	0.000	0.000	0.000
129	A	130	ARG	1	0.906	0.935	26.525	0.000	0.000	0.000	0.000	0.000	0.000
130	A	131	SER	0	0.060	0.033	24.529	0.003	0.003	0.000	0.000	0.000	0.000
131	A	132	ALA	0	0.024	0.013	23.530	-0.012	-0.012	0.000	0.000	0.000	0.000
132	A	133	GLN	0	-0.022	0.005	18.431	0.028	0.028	0.000	0.000	0.000	0.000
133	A	134	LEU	0	0.034	0.026	14.538	-0.019	-0.019	0.000	0.000	0.000	0.000
134	A	135	ASN	0	0.021	0.008	15.505	-0.011	-0.011	0.000	0.000	0.000	0.000
135	A	136	ALA	0	0.058	0.008	15.953	0.034	0.034	0.000	0.000	0.000	0.000
136	A	137	THR	0	0.003	-0.012	16.826	0.027	0.027	0.000	0.000	0.000	0.000
137	A	138	ALA	0	0.033	0.042	18.904	0.020	0.020	0.000	0.000	0.000	0.000
138	A	139	LYS	1	1.007	0.992	11.321	-0.080	-0.080	0.000	0.000	0.000	0.000
139	A	140	LYS	1	0.939	0.974	17.357	0.092	0.092	0.000	0.000	0.000	0.000
140	A	141	VAL	0	-0.024	-0.013	19.322	0.016	0.016	0.000	0.000	0.000	0.000
141	A	142	ALA	0	-0.008	-0.003	18.739	0.007	0.007	0.000	0.000	0.000	0.000
142	A	143	CYS	0	-0.102	-0.052	20.158	0.014	0.014	0.000	0.000	0.000	0.000
143	A	144	GLY	0	0.052	0.031	16.309	0.012	0.012	0.000	0.000	0.000	0.000
144	A	145	ALA	0	0.063	0.037	16.479	0.053	0.053	0.000	0.000	0.000	0.000
145	A	146	ALA	0	-0.082	-0.043	14.941	0.013	0.013	0.000	0.000	0.000	0.000
146	A	147	GLU	-1	-0.897	-0.943	10.725	0.789	0.789	0.000	0.000	0.000	0.000
147	A	148	SER	0	-0.021	0.005	13.830	0.099	0.099	0.000	0.000	0.000	0.000
148	A	149	VAL	0	-0.006	0.004	16.835	0.010	0.010	0.000	0.000	0.000	0.000
149	A	150	PRO	0	-0.008	0.018	16.994	-0.005	-0.005	0.000	0.000	0.000	0.000
150	A	151	LEU	0	-0.006	-0.010	17.629	-0.052	-0.052	0.000	0.000	0.000	0.000
151	A	152	ILE	0	0.000	0.001	18.441	0.013	0.013	0.000	0.000	0.000	0.000
152	A	153	ARG	1	0.855	0.896	18.445	-0.136	-0.136	0.000	0.000	0.000	0.000
153	A	154	VAL	0	0.002	0.010	21.722	0.008	0.008	0.000	0.000	0.000	0.000
154	A	155	THR	0	-0.046	-0.006	24.814	-0.019	-0.019	0.000	0.000	0.000	0.000
155	A	156	ASN	0	-0.006	-0.011	26.862	-0.014	-0.014	0.000	0.000	0.000	0.000
156	A	157	LEU	0	0.016	0.001	29.072	0.008	0.008	0.000	0.000	0.000	0.000
157	A	158	ALA	0	0.082	0.039	30.988	0.006	0.006	0.000	0.000	0.000	0.000
158	A	159	ARG	1	0.824	0.912	27.865	-0.105	-0.105	0.000	0.000	0.000	0.000
159	A	160	THR	0	0.071	0.027	27.596	0.002	0.002	0.000	0.000	0.000	0.000
160	A	161	MET	0	-0.020	0.000	30.576	0.005	0.005	0.000	0.000	0.000	0.000
161	A	162	ARG	1	0.967	0.986	33.338	-0.075	-0.075	0.000	0.000	0.000	0.000
162	A	163	MET	0	0.017	0.031	28.147	0.004	0.004	0.000	0.000	0.000	0.000
163	A	164	LEU	0	-0.008	-0.022	28.856	0.005	0.005	0.000	0.000	0.000	0.000
164	A	165	GLN	0	-0.012	-0.019	32.763	0.001	0.001	0.000	0.000	0.000	0.000
165	A	166	GLU	-1	-1.017	-0.999	35.580	0.100	0.100	0.000	0.000	0.000	0.000
166	A	167	GLU	-1	-0.943	-0.960	31.687	0.154	0.154	0.000	0.000	0.000	0.000
167	A	168	ASN	0	-0.068	-0.038	34.641	0.002	0.002	0.000	0.000	0.000	0.000
168	A	169	ILE	0	-0.043	-0.039	30.772	0.003	0.003	0.000	0.000	0.000	0.000
169	A	170	TRP	0	-0.026	-0.006	35.046	-0.005	-0.005	0.000	0.000	0.000	0.000
170	A	171	ILE	0	-0.023	-0.027	34.654	0.007	0.007	0.000	0.000	0.000	0.000
171	A	172	VAL	0	0.009	0.018	36.351	-0.008	-0.008	0.000	0.000	0.000	0.000
172	A	173	GLY	0	0.045	-0.004	36.368	0.006	0.006	0.000	0.000	0.000	0.000
173	A	174	THR	0	-0.036	-0.031	36.687	-0.006	-0.006	0.000	0.000	0.000	0.000
174	A	175	ALA	0	-0.021	-0.028	39.219	-0.001	-0.001	0.000	0.000	0.000	0.000
175	A	176	GLY	0	0.017	0.011	41.913	0.000	0.000	0.000	0.000	0.000	0.000
176	A	177	GLU	-1	-0.942	-0.980	44.278	0.042	0.042	0.000	0.000	0.000	0.000
177	A	178	ALA	0	-0.028	0.009	44.531	0.001	0.001	0.000	0.000	0.000	0.000
178	A	179	ASP	-1	-0.893	-0.950	46.655	0.050	0.050	0.000	0.000	0.000	0.000
179	A	180	HIS	1	0.763	0.858	45.026	-0.063	-0.063	0.000	0.000	0.000	0.000
180	A	181	THR	0	-0.019	-0.027	45.576	0.002	0.002	0.000	0.000	0.000	0.000
181	A	182	LEU	0	0.019	0.007	39.093	0.002	0.002	0.000	0.000	0.000	0.000
182	A	183	TYR	0	-0.035	-0.024	41.433	0.002	0.002	0.000	0.000	0.000	0.000
183	A	184	GLN	0	-0.047	-0.001	44.747	0.000	0.000	0.000	0.000	0.000	0.000
184	A	185	SER	0	0.026	-0.003	41.976	0.000	0.000	0.000	0.000	0.000	0.000
185	A	186	LYS	1	0.928	0.966	42.433	-0.074	-0.074	0.000	0.000	0.000	0.000
186	A	187	MET	0	0.015	0.019	36.245	0.002	0.002	0.000	0.000	0.000	0.000
187	A	188	THR	0	-0.006	-0.002	36.802	0.008	0.008	0.000	0.000	0.000	0.000
188	A	189	GLY	0	0.020	0.014	37.070	-0.003	-0.003	0.000	0.000	0.000	0.000
189	A	190	ARG	1	0.873	0.942	31.926	-0.151	-0.151	0.000	0.000	0.000	0.000
190	A	191	LEU	0	0.024	0.021	33.191	-0.008	-0.008	0.000	0.000	0.000	0.000
191	A	192	ALA	0	0.016	0.021	31.497	0.014	0.014	0.000	0.000	0.000	0.000
192	A	193	LEU	0	-0.013	0.002	31.636	-0.010	-0.010	0.000	0.000	0.000	0.000
193	A	194	VAL	0	-0.006	-0.013	31.658	0.006	0.006	0.000	0.000	0.000	0.000
194	A	195	MET	0	0.004	0.004	31.825	-0.006	-0.006	0.000	0.000	0.000	0.000
195	A	196	GLY	0	0.013	-0.004	32.532	0.003	0.003	0.000	0.000	0.000	0.000
196	A	197	ALA	0	-0.046	-0.024	33.509	0.000	0.000	0.000	0.000	0.000	0.000
197	A	198	GLU	-1	-0.904	-0.969	34.417	0.031	0.031	0.000	0.000	0.000	0.000
198	A	199	GLY	0	-0.029	-0.001	36.675	-0.001	-0.001	0.000	0.000	0.000	0.000
199	A	200	GLU	-1	-0.977	-0.994	36.400	0.022	0.022	0.000	0.000	0.000	0.000
200	A	201	GLY	0	0.013	0.028	37.670	0.001	0.001	0.000	0.000	0.000	0.000
201	A	202	MET	0	-0.024	-0.009	35.622	0.002	0.002	0.000	0.000	0.000	0.000
202	A	203	ARG	1	0.913	0.957	31.374	-0.060	-0.060	0.000	0.000	0.000	0.000
203	A	204	ARG	1	0.898	0.908	37.782	-0.034	-0.034	0.000	0.000	0.000	0.000
204	A	205	LEU	0	0.005	-0.003	36.667	0.002	0.002	0.000	0.000	0.000	0.000
205	A	206	THR	0	0.009	0.000	34.457	0.004	0.004	0.000	0.000	0.000	0.000
206	A	207	ARG	1	0.973	1.000	36.943	-0.039	-0.039	0.000	0.000	0.000	0.000
207	A	208	GLU	-1	-0.867	-0.923	39.800	0.045	0.045	0.000	0.000	0.000	0.000
208	A	209	HIS	0	-0.098	-0.055	37.393	0.001	0.001	0.000	0.000	0.000	0.000
209	A	210	CYS	0	-0.035	0.004	38.081	0.007	0.007	0.000	0.000	0.000	0.000
210	A	211	ASP	-1	-0.808	-0.870	39.247	0.088	0.088	0.000	0.000	0.000	0.000
211	A	212	GLU	-1	-0.810	-0.870	40.818	0.072	0.072	0.000	0.000	0.000	0.000
212	A	213	LEU	0	-0.018	-0.018	40.963	0.002	0.002	0.000	0.000	0.000	0.000
213	A	214	ILE	0	-0.016	0.000	38.651	-0.002	-0.002	0.000	0.000	0.000	0.000
214	A	215	SER	0	0.044	0.033	41.948	0.000	0.000	0.000	0.000	0.000	0.000
215	A	216	ILE	0	0.028	-0.005	38.454	0.002	0.002	0.000	0.000	0.000	0.000
216	A	217	PRO	0	-0.020	-0.001	42.994	-0.003	-0.003	0.000	0.000	0.000	0.000
217	A	218	MET	0	0.022	0.007	42.907	0.000	0.000	0.000	0.000	0.000	0.000
218	A	219	ALA	0	-0.005	0.010	47.193	-0.002	-0.002	0.000	0.000	0.000	0.000
219	A	220	GLY	0	0.055	0.004	49.953	-0.001	-0.001	0.000	0.000	0.000	0.000
220	A	221	SER	0	-0.048	-0.020	49.627	0.001	0.001	0.000	0.000	0.000	0.000
221	A	222	VAL	0	0.008	-0.001	49.217	-0.001	-0.001	0.000	0.000	0.000	0.000
222	A	223	SER	0	-0.067	-0.020	46.171	-0.002	-0.002	0.000	0.000	0.000	0.000
223	A	224	SER	0	0.021	0.016	41.972	0.001	0.001	0.000	0.000	0.000	0.000
224	A	225	LEU	0	0.032	-0.006	38.634	0.001	0.001	0.000	0.000	0.000	0.000
225	A	226	ASN	0	0.067	0.040	33.006	0.006	0.006	0.000	0.000	0.000	0.000
226	A	227	VAL	0	0.062	0.026	31.094	0.005	0.005	0.000	0.000	0.000	0.000
227	A	228	SER	0	-0.054	-0.031	29.354	0.009	0.009	0.000	0.000	0.000	0.000
228	A	229	VAL	0	0.018	0.013	31.259	0.008	0.008	0.000	0.000	0.000	0.000
229	A	230	ALA	0	0.008	0.014	34.228	0.004	0.004	0.000	0.000	0.000	0.000
230	A	231	THR	0	0.017	-0.014	29.291	0.003	0.003	0.000	0.000	0.000	0.000
231	A	232	GLY	0	0.041	0.031	31.737	0.007	0.007	0.000	0.000	0.000	0.000
232	A	233	ILE	0	-0.003	-0.003	32.582	0.004	0.004	0.000	0.000	0.000	0.000
233	A	234	CYS	0	-0.008	0.003	34.930	-0.001	-0.001	0.000	0.000	0.000	0.000
234	A	235	LEU	0	0.021	-0.004	28.721	0.003	0.003	0.000	0.000	0.000	0.000
235	A	236	PHE	0	0.005	-0.023	30.065	0.005	0.005	0.000	0.000	0.000	0.000
236	A	237	GLU	-1	-0.785	-0.863	34.675	0.084	0.084	0.000	0.000	0.000	0.000
237	A	238	ALA	0	0.016	-0.011	34.154	0.000	0.000	0.000	0.000	0.000	0.000
238	A	239	VAL	0	-0.025	-0.010	31.894	0.001	0.001	0.000	0.000	0.000	0.000
239	A	240	ARG	1	0.865	0.940	34.649	-0.084	-0.084	0.000	0.000	0.000	0.000
240	A	241	GLN	0	-0.066	-0.052	38.198	0.001	0.001	0.000	0.000	0.000	0.000
241	A	242	ARG	1	0.796	0.920	31.576	-0.151	-0.151	0.000	0.000	0.000	0.000
242	A	243	SER	0	-0.056	-0.005	36.217	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)