FMO DATABASE

FMODB ID: VQ9J1

Calculation Name: 1GPP-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1GPP

Chain ID: A

ChEMBL ID:

UniProt ID: P17255

Base Structure: X-ray

Registration Date: 2023-09-23

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	217
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2475498.484235
FMO2-HF: Nuclear repulsion	2388656.226868
FMO2-HF: Total energy	-86842.257367
FMO2-MP2: Total energy	-87093.437881

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.
-27.268	-20.323	5.164	-5.761	-6.349	0.018

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 : -0.015 / q_NPA : -0.024

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	1	CYS	0	-0.049	-0.024	3.945	-0.858	0.654	0.039	-0.749	-0.802	0.002
4	A	2	PHE	0	0.023	0.002	5.789	0.299	0.299	0.000	0.000	0.000	0.000
5	A	3	ALA	0	0.083	0.036	9.312	0.108	0.108	0.000	0.000	0.000	0.000
6	A	4	LYS	1	0.987	0.998	12.482	0.274	0.274	0.000	0.000	0.000	0.000
7	A	5	GLY	0	0.003	0.005	13.998	-0.005	-0.005	0.000	0.000	0.000	0.000
8	A	6	THR	0	-0.095	-0.055	11.765	0.025	0.025	0.000	0.000	0.000	0.000
9	A	7	ASN	0	0.007	0.007	13.281	0.061	0.061	0.000	0.000	0.000	0.000
10	A	8	VAL	0	0.010	0.002	10.270	-0.104	-0.104	0.000	0.000	0.000	0.000
11	A	9	LEU	0	-0.031	-0.007	13.490	0.059	0.059	0.000	0.000	0.000	0.000
12	A	10	MET	0	0.035	0.029	12.871	0.067	0.067	0.000	0.000	0.000	0.000
13	A	11	ALA	0	-0.037	-0.042	15.916	-0.046	-0.046	0.000	0.000	0.000	0.000
14	A	12	ASP	-1	-0.865	-0.920	17.577	0.206	0.206	0.000	0.000	0.000	0.000
15	A	13	GLY	0	-0.050	-0.023	19.604	-0.030	-0.030	0.000	0.000	0.000	0.000
16	A	14	SER	0	-0.059	-0.025	19.948	-0.051	-0.051	0.000	0.000	0.000	0.000
17	A	15	ILE	0	-0.032	-0.041	17.390	-0.001	-0.001	0.000	0.000	0.000	0.000
18	A	16	GLU	-1	-0.819	-0.912	14.377	0.135	0.135	0.000	0.000	0.000	0.000
19	A	17	CYS	0	-0.050	-0.009	14.469	-0.075	-0.075	0.000	0.000	0.000	0.000
20	A	18	ILE	0	0.011	-0.004	7.106	0.101	0.101	0.000	0.000	0.000	0.000
21	A	19	GLU	-1	-0.880	-0.951	10.456	-0.197	-0.197	0.000	0.000	0.000	0.000
22	A	20	ASN	0	-0.050	-0.032	12.280	0.073	0.073	0.000	0.000	0.000	0.000
23	A	21	ILE	0	-0.030	0.012	9.719	0.102	0.102	0.000	0.000	0.000	0.000
24	A	22	GLU	-1	-0.941	-0.975	11.239	0.565	0.565	0.000	0.000	0.000	0.000
25	A	23	VAL	0	-0.029	-0.028	9.859	0.167	0.167	0.000	0.000	0.000	0.000
26	A	24	GLY	0	0.019	0.012	11.661	-0.216	-0.216	0.000	0.000	0.000	0.000
27	A	25	ASN	0	-0.029	-0.004	12.330	-0.196	-0.196	0.000	0.000	0.000	0.000
28	A	26	LYS	1	0.963	0.965	12.545	-0.684	-0.684	0.000	0.000	0.000	0.000
29	A	27	VAL	0	0.053	0.038	9.882	-0.154	-0.154	0.000	0.000	0.000	0.000
30	A	28	MET	0	-0.038	-0.017	12.962	0.070	0.070	0.000	0.000	0.000	0.000
31	A	29	GLY	0	0.066	0.022	12.660	-0.059	-0.059	0.000	0.000	0.000	0.000
32	A	30	LYS	1	0.928	0.957	12.726	0.030	0.030	0.000	0.000	0.000	0.000
33	A	31	ASP	-1	-0.856	-0.932	14.841	0.233	0.233	0.000	0.000	0.000	0.000
34	A	32	GLY	0	-0.066	-0.040	17.050	-0.003	-0.003	0.000	0.000	0.000	0.000
35	A	33	ARG	1	0.880	0.954	16.879	-0.275	-0.275	0.000	0.000	0.000	0.000
36	A	34	PRO	0	0.036	0.005	15.530	0.007	0.007	0.000	0.000	0.000	0.000
37	A	35	ARG	1	0.787	0.909	10.169	-0.605	-0.605	0.000	0.000	0.000	0.000
38	A	36	GLU	-1	-0.945	-0.958	11.537	1.289	1.289	0.000	0.000	0.000	0.000
39	A	37	VAL	0	0.008	0.014	7.185	0.691	0.691	0.000	0.000	0.000	0.000
40	A	38	ILE	0	0.042	0.012	6.995	-0.447	-0.447	0.000	0.000	0.000	0.000
41	A	39	LYS	1	0.904	0.943	4.748	-8.491	-8.387	-0.001	-0.012	-0.090	0.000
42	A	40	LEU	0	0.007	0.014	5.634	0.495	0.495	0.000	0.000	0.000	0.000
43	A	41	PRO	0	-0.045	-0.002	2.395	-1.408	-0.901	1.243	-0.662	-1.089	0.002
44	A	42	ARG	1	0.961	0.972	5.411	-0.807	-0.807	0.000	0.000	0.000	0.000
45	A	43	GLY	0	0.007	0.013	8.072	0.177	0.177	0.000	0.000	0.000	0.000
46	A	44	SER	0	0.020	0.029	10.295	-0.064	-0.064	0.000	0.000	0.000	0.000
47	A	45	GLU	-1	-0.857	-0.917	8.912	-2.228	-2.228	0.000	0.000	0.000	0.000
48	A	46	THR	0	0.017	0.012	12.503	0.052	0.052	0.000	0.000	0.000	0.000
49	A	47	MET	0	-0.002	0.018	11.126	-0.287	-0.287	0.000	0.000	0.000	0.000
50	A	48	TYR	0	0.022	-0.002	13.361	0.130	0.130	0.000	0.000	0.000	0.000
51	A	49	SER	0	-0.015	0.005	14.445	-0.079	-0.079	0.000	0.000	0.000	0.000
52	A	50	VAL	0	0.039	0.019	14.042	0.035	0.035	0.000	0.000	0.000	0.000
53	A	51	VAL	0	-0.026	-0.024	17.202	0.052	0.052	0.000	0.000	0.000	0.000
54	A	52	GLN	0	0.048	0.024	20.710	-0.001	-0.001	0.000	0.000	0.000	0.000
55	A	53	LYS	1	0.842	0.944	22.227	0.427	0.427	0.000	0.000	0.000	0.000
56	A	54	SER	0	-0.001	-0.008	25.235	0.005	0.005	0.000	0.000	0.000	0.000
57	A	67	MET	0	-0.004	-0.016	31.047	0.004	0.004	0.000	0.000	0.000	0.000
58	A	68	PRO	0	-0.040	-0.017	27.883	0.006	0.006	0.000	0.000	0.000	0.000
59	A	69	GLU	-1	-0.911	-0.951	25.998	-0.244	-0.244	0.000	0.000	0.000	0.000
60	A	70	LEU	0	-0.051	-0.023	24.191	-0.010	-0.010	0.000	0.000	0.000	0.000
61	A	71	LEU	0	0.002	0.006	19.600	-0.011	-0.011	0.000	0.000	0.000	0.000
62	A	72	LYS	1	0.937	0.955	18.755	0.373	0.373	0.000	0.000	0.000	0.000
63	A	73	PHE	0	-0.002	-0.001	11.259	0.059	0.059	0.000	0.000	0.000	0.000
64	A	74	THR	0	-0.004	-0.001	14.098	0.048	0.048	0.000	0.000	0.000	0.000
65	A	75	CYS	0	-0.006	0.018	9.016	0.043	0.043	0.000	0.000	0.000	0.000
66	A	76	ASN	0	0.103	0.038	6.449	-0.087	-0.087	0.000	0.000	0.000	0.000
67	A	77	ALA	0	-0.010	-0.015	9.634	-0.144	-0.144	0.000	0.000	0.000	0.000
68	A	78	THR	0	-0.056	-0.055	7.059	-0.083	-0.083	0.000	0.000	0.000	0.000
69	A	79	HIS	0	0.027	0.039	5.565	-1.567	-1.567	0.000	0.000	0.000	0.000
70	A	80	GLU	-1	-0.895	-0.949	5.516	-2.242	-2.242	0.000	0.000	0.000	0.000
71	A	81	LEU	0	-0.047	-0.030	7.173	0.063	0.063	0.000	0.000	0.000	0.000
72	A	82	VAL	0	0.040	0.024	9.114	0.047	0.047	0.000	0.000	0.000	0.000
73	A	83	VAL	0	-0.048	-0.028	11.231	0.168	0.168	0.000	0.000	0.000	0.000
74	A	84	ARG	1	0.905	0.952	14.667	0.420	0.420	0.000	0.000	0.000	0.000
75	A	85	THR	0	-0.001	-0.006	17.913	-0.022	-0.022	0.000	0.000	0.000	0.000
76	A	86	PRO	0	-0.015	0.021	20.889	0.020	0.020	0.000	0.000	0.000	0.000
77	A	87	ARG	1	0.928	0.957	24.080	0.214	0.214	0.000	0.000	0.000	0.000
78	A	88	SER	0	-0.051	-0.029	25.838	0.032	0.032	0.000	0.000	0.000	0.000
79	A	89	VAL	0	0.015	0.012	28.504	0.000	0.000	0.000	0.000	0.000	0.000
80	A	90	ARG	1	0.925	0.965	31.803	0.220	0.220	0.000	0.000	0.000	0.000
81	A	91	ARG	1	0.928	0.971	34.451	0.128	0.128	0.000	0.000	0.000	0.000
82	A	92	LEU	0	-0.056	-0.029	36.177	-0.004	-0.004	0.000	0.000	0.000	0.000
83	A	93	SER	0	0.077	0.059	39.875	0.002	0.002	0.000	0.000	0.000	0.000
84	A	94	ARG	1	0.846	0.907	36.566	0.169	0.169	0.000	0.000	0.000	0.000
85	A	95	THR	0	0.050	0.026	43.861	0.006	0.006	0.000	0.000	0.000	0.000
86	A	96	ILE	0	-0.012	-0.005	43.012	-0.004	-0.004	0.000	0.000	0.000	0.000
87	A	97	LYS	1	0.942	0.959	45.627	0.117	0.117	0.000	0.000	0.000	0.000
88	A	98	GLY	0	0.027	0.015	49.752	0.004	0.004	0.000	0.000	0.000	0.000
89	A	99	VAL	0	0.005	0.024	48.137	0.004	0.004	0.000	0.000	0.000	0.000
90	A	100	GLU	-1	-0.911	-0.956	47.198	-0.105	-0.105	0.000	0.000	0.000	0.000
91	A	101	TYR	0	-0.030	-0.019	43.002	0.003	0.003	0.000	0.000	0.000	0.000
92	A	102	PHE	0	0.042	0.016	42.062	-0.004	-0.004	0.000	0.000	0.000	0.000
93	A	103	GLU	-1	-0.786	-0.855	36.644	-0.172	-0.172	0.000	0.000	0.000	0.000
94	A	104	VAL	0	-0.055	-0.047	34.483	-0.001	-0.001	0.000	0.000	0.000	0.000
95	A	105	ILE	0	-0.016	-0.005	30.832	-0.003	-0.003	0.000	0.000	0.000	0.000
96	A	106	THR	0	-0.031	-0.036	29.190	0.002	0.002	0.000	0.000	0.000	0.000
97	A	107	PHE	0	-0.021	0.007	24.315	-0.014	-0.014	0.000	0.000	0.000	0.000
98	A	108	GLU	-1	-0.849	-0.916	24.402	-0.205	-0.205	0.000	0.000	0.000	0.000
99	A	109	MET	0	0.008	0.012	17.118	-0.040	-0.040	0.000	0.000	0.000	0.000
100	A	110	GLY	0	0.016	0.001	20.514	0.050	0.050	0.000	0.000	0.000	0.000
101	A	111	GLN	0	0.025	0.020	19.354	-0.026	-0.026	0.000	0.000	0.000	0.000
102	A	112	LYS	1	0.839	0.912	19.438	0.533	0.533	0.000	0.000	0.000	0.000
103	A	113	LYS	1	0.950	1.008	19.322	0.308	0.308	0.000	0.000	0.000	0.000
104	A	114	ALA	0	0.037	0.017	17.842	0.020	0.020	0.000	0.000	0.000	0.000
105	A	115	PRO	0	-0.016	-0.026	19.936	0.043	0.043	0.000	0.000	0.000	0.000
106	A	116	ASP	-1	-0.795	-0.878	17.120	-0.641	-0.641	0.000	0.000	0.000	0.000
107	A	117	GLY	0	-0.090	-0.057	20.773	0.035	0.035	0.000	0.000	0.000	0.000
108	A	118	ARG	1	0.807	0.869	13.184	0.994	0.994	0.000	0.000	0.000	0.000
109	A	119	ILE	0	-0.023	-0.011	17.424	0.002	0.002	0.000	0.000	0.000	0.000
110	A	120	VAL	0	0.026	0.019	13.939	-0.043	-0.043	0.000	0.000	0.000	0.000
111	A	121	GLU	-1	-0.915	-0.956	14.481	-0.471	-0.471	0.000	0.000	0.000	0.000
112	A	122	LEU	0	-0.023	-0.022	15.148	-0.092	-0.092	0.000	0.000	0.000	0.000
113	A	123	VAL	0	0.026	0.017	17.562	0.077	0.077	0.000	0.000	0.000	0.000
114	A	124	LYS	1	0.863	0.918	20.488	0.352	0.352	0.000	0.000	0.000	0.000
115	A	125	GLU	-1	-0.872	-0.936	23.846	-0.258	-0.258	0.000	0.000	0.000	0.000
116	A	126	VAL	0	-0.019	0.012	27.385	0.000	0.000	0.000	0.000	0.000	0.000
117	A	127	SER	0	-0.051	-0.061	29.909	0.008	0.008	0.000	0.000	0.000	0.000
118	A	128	LYS	1	0.941	0.964	33.655	0.137	0.137	0.000	0.000	0.000	0.000
119	A	129	SER	0	0.005	-0.002	36.594	-0.001	-0.001	0.000	0.000	0.000	0.000
120	A	130	TYR	0	0.020	0.014	37.747	0.005	0.005	0.000	0.000	0.000	0.000
121	A	131	PRO	0	0.045	0.009	43.192	-0.003	-0.003	0.000	0.000	0.000	0.000
122	A	132	VAL	0	0.030	0.011	46.739	0.003	0.003	0.000	0.000	0.000	0.000
123	A	133	SER	0	-0.005	-0.014	48.354	0.002	0.002	0.000	0.000	0.000	0.000
124	A	134	GLU	-1	-1.022	-1.008	47.973	-0.070	-0.070	0.000	0.000	0.000	0.000
125	A	135	GLY	0	0.033	0.052	49.347	0.002	0.002	0.000	0.000	0.000	0.000
126	A	136	PRO	0	-0.057	-0.041	45.718	-0.004	-0.004	0.000	0.000	0.000	0.000
127	A	137	GLU	-1	-0.868	-0.943	44.246	-0.079	-0.079	0.000	0.000	0.000	0.000
128	A	138	ARG	1	1.035	1.021	42.732	0.074	0.074	0.000	0.000	0.000	0.000
129	A	139	ALA	0	-0.010	-0.010	40.188	-0.006	-0.006	0.000	0.000	0.000	0.000
130	A	140	ASN	0	-0.014	-0.016	39.210	-0.013	-0.013	0.000	0.000	0.000	0.000
131	A	141	GLU	-1	-0.830	-0.912	39.311	-0.083	-0.083	0.000	0.000	0.000	0.000
132	A	142	LEU	0	-0.054	0.002	33.954	-0.003	-0.003	0.000	0.000	0.000	0.000
133	A	143	VAL	0	-0.038	-0.027	34.927	-0.009	-0.009	0.000	0.000	0.000	0.000
134	A	144	GLU	-1	-0.926	-0.955	34.408	-0.097	-0.097	0.000	0.000	0.000	0.000
135	A	145	SER	0	-0.029	-0.038	34.205	-0.003	-0.003	0.000	0.000	0.000	0.000
136	A	146	TYR	0	-0.029	-0.055	26.568	0.000	0.000	0.000	0.000	0.000	0.000
137	A	147	ARG	1	0.930	0.954	29.808	0.130	0.130	0.000	0.000	0.000	0.000
138	A	148	LYS	1	0.934	1.010	30.681	0.104	0.104	0.000	0.000	0.000	0.000
139	A	149	ALA	0	-0.096	-0.041	28.339	0.009	0.009	0.000	0.000	0.000	0.000
140	A	150	SER	0	-0.026	-0.024	24.224	-0.005	-0.005	0.000	0.000	0.000	0.000
141	A	151	ASN	0	0.051	0.023	22.918	-0.014	-0.014	0.000	0.000	0.000	0.000
142	A	152	LYS	1	0.969	1.006	18.289	0.196	0.196	0.000	0.000	0.000	0.000
143	A	153	ALA	0	0.049	0.015	24.128	-0.006	-0.006	0.000	0.000	0.000	0.000
144	A	154	TYR	0	-0.056	-0.032	19.049	0.008	0.008	0.000	0.000	0.000	0.000
145	A	155	PHE	0	-0.008	-0.004	18.663	0.029	0.029	0.000	0.000	0.000	0.000
146	A	156	GLU	-1	-0.885	-0.958	14.400	-0.363	-0.363	0.000	0.000	0.000	0.000
147	A	157	TRP	0	-0.009	-0.028	13.309	0.031	0.031	0.000	0.000	0.000	0.000
148	A	158	THR	0	0.015	0.009	8.440	0.166	0.166	0.000	0.000	0.000	0.000
149	A	159	ILE	0	-0.014	0.003	10.546	0.148	0.148	0.000	0.000	0.000	0.000
150	A	160	GLU	-1	-0.772	-0.869	8.137	-2.068	-2.068	0.000	0.000	0.000	0.000
151	A	161	ALA	0	0.014	0.007	10.149	0.382	0.382	0.000	0.000	0.000	0.000
152	A	162	ARG	1	0.857	0.917	11.184	1.589	1.589	0.000	0.000	0.000	0.000
153	A	163	ASP	-1	-0.802	-0.881	13.255	-0.958	-0.958	0.000	0.000	0.000	0.000
154	A	164	LEU	0	-0.015	-0.003	15.157	0.139	0.139	0.000	0.000	0.000	0.000
155	A	165	SER	0	-0.020	-0.012	16.610	0.090	0.090	0.000	0.000	0.000	0.000
156	A	166	LEU	0	-0.023	-0.003	17.089	0.100	0.100	0.000	0.000	0.000	0.000
157	A	167	LEU	0	-0.009	0.009	17.920	0.070	0.070	0.000	0.000	0.000	0.000
158	A	168	GLY	0	0.031	0.019	21.195	0.026	0.026	0.000	0.000	0.000	0.000
159	A	169	SER	0	0.033	0.005	24.341	-0.020	-0.020	0.000	0.000	0.000	0.000
160	A	170	HIS	0	-0.083	-0.065	26.306	-0.004	-0.004	0.000	0.000	0.000	0.000
161	A	171	VAL	0	0.033	0.022	21.245	0.003	0.003	0.000	0.000	0.000	0.000
162	A	172	ARG	1	0.910	0.962	20.327	0.581	0.581	0.000	0.000	0.000	0.000
163	A	173	LYS	1	0.938	0.970	22.251	0.272	0.272	0.000	0.000	0.000	0.000
164	A	174	ALA	0	-0.019	-0.013	24.248	0.008	0.008	0.000	0.000	0.000	0.000
165	A	175	THR	0	-0.005	-0.001	17.675	0.007	0.007	0.000	0.000	0.000	0.000
166	A	176	TYR	0	-0.088	-0.024	19.369	0.007	0.007	0.000	0.000	0.000	0.000
167	A	177	GLN	0	0.071	0.038	13.661	-0.134	-0.134	0.000	0.000	0.000	0.000
168	A	178	THR	0	0.008	-0.026	15.783	0.111	0.111	0.000	0.000	0.000	0.000
169	A	179	TYR	0	0.035	0.024	16.525	-0.043	-0.043	0.000	0.000	0.000	0.000
170	A	180	ALA	0	-0.003	-0.006	17.992	0.024	0.024	0.000	0.000	0.000	0.000
171	A	181	PRO	0	-0.029	0.008	19.818	0.033	0.033	0.000	0.000	0.000	0.000
172	A	182	ILE	0	0.013	-0.012	23.083	0.012	0.012	0.000	0.000	0.000	0.000
173	A	183	GLY	0	-0.006	0.025	25.039	-0.013	-0.013	0.000	0.000	0.000	0.000
174	A	410	ALA	0	0.002	-0.003	27.805	0.014	0.014	0.000	0.000	0.000	0.000
175	A	411	ALA	0	-0.027	-0.036	29.459	0.001	0.001	0.000	0.000	0.000	0.000
176	A	412	PHE	0	-0.027	-0.015	27.982	0.010	0.010	0.000	0.000	0.000	0.000
177	A	413	ALA	0	0.040	0.048	24.243	0.017	0.017	0.000	0.000	0.000	0.000
178	A	414	ARG	1	0.930	0.957	19.304	-0.002	-0.002	0.000	0.000	0.000	0.000
179	A	415	GLU	-1	-0.866	-0.917	22.451	-0.100	-0.100	0.000	0.000	0.000	0.000
180	A	416	CYS	0	-0.036	-0.023	18.660	-0.027	-0.027	0.000	0.000	0.000	0.000
181	A	417	ARG	1	0.872	0.927	21.171	0.172	0.172	0.000	0.000	0.000	0.000
182	A	418	GLY	0	0.036	0.012	20.696	-0.039	-0.039	0.000	0.000	0.000	0.000
183	A	419	PHE	0	-0.036	-0.023	16.947	0.044	0.044	0.000	0.000	0.000	0.000
184	A	420	TYR	0	0.039	0.029	20.345	-0.050	-0.050	0.000	0.000	0.000	0.000
185	A	421	PHE	0	0.012	-0.006	16.646	0.011	0.011	0.000	0.000	0.000	0.000
186	A	422	GLU	-1	-0.897	-0.950	20.964	-0.486	-0.486	0.000	0.000	0.000	0.000
187	A	423	LEU	0	0.007	0.005	14.769	-0.027	-0.027	0.000	0.000	0.000	0.000
188	A	424	GLN	0	-0.053	-0.018	18.652	0.070	0.070	0.000	0.000	0.000	0.000
189	A	425	GLU	-1	-0.931	-0.958	17.280	-0.762	-0.762	0.000	0.000	0.000	0.000
190	A	426	LEU	0	-0.067	-0.039	16.853	0.103	0.103	0.000	0.000	0.000	0.000
191	A	427	LYS	1	0.968	0.975	18.851	0.470	0.470	0.000	0.000	0.000	0.000
192	A	428	GLU	-1	-0.930	-0.975	15.868	-0.608	-0.608	0.000	0.000	0.000	0.000
193	A	429	ASP	-1	-0.881	-0.921	14.894	-0.490	-0.490	0.000	0.000	0.000	0.000
194	A	430	ASP	-1	-0.940	-0.980	13.148	-0.581	-0.581	0.000	0.000	0.000	0.000
195	A	431	TYR	0	-0.072	-0.047	5.657	-0.221	-0.221	0.000	0.000	0.000	0.000
196	A	432	TYR	0	-0.006	-0.023	8.233	0.268	0.268	0.000	0.000	0.000	0.000
197	A	433	GLY	0	0.047	0.003	3.951	-0.558	-0.530	-0.001	-0.016	-0.010	0.000
198	A	434	ILE	0	-0.060	-0.017	3.501	1.096	1.493	0.003	-0.115	-0.285	0.000
199	A	435	THR	0	-0.030	-0.026	2.286	-12.981	-9.225	3.858	-3.953	-3.661	0.013
200	A	436	LEU	0	0.004	-0.004	3.839	-4.200	-3.806	0.023	-0.179	-0.238	0.001
201	A	437	SER	0	0.004	0.002	5.935	1.080	1.080	0.000	0.000	0.000	0.000
202	A	438	ASP	-1	-0.849	-0.922	7.026	2.789	2.789	0.000	0.000	0.000	0.000
203	A	439	ASP	-1	-0.942	-0.963	9.166	0.831	0.831	0.000	0.000	0.000	0.000
204	A	440	SER	0	-0.138	-0.078	10.657	-0.297	-0.297	0.000	0.000	0.000	0.000
205	A	441	ASP	-1	-0.850	-0.908	9.136	0.378	0.378	0.000	0.000	0.000	0.000
206	A	442	HIS	0	0.036	0.005	4.403	-1.211	-1.041	-0.001	-0.025	-0.145	0.000
207	A	443	GLN	0	-0.024	-0.023	6.609	-0.095	-0.095	0.000	0.000	0.000	0.000
208	A	444	PHE	0	-0.019	-0.013	6.720	0.204	0.204	0.000	0.000	0.000	0.000
209	A	445	LEU	0	-0.034	-0.001	11.275	-0.240	-0.240	0.000	0.000	0.000	0.000
210	A	446	LEU	0	0.038	0.022	10.945	0.069	0.069	0.000	0.000	0.000	0.000
211	A	447	ALA	0	0.029	0.011	14.191	0.068	0.068	0.000	0.000	0.000	0.000
212	A	448	ASN	0	-0.026	-0.008	17.062	0.038	0.038	0.000	0.000	0.000	0.000
213	A	449	GLN	0	-0.004	-0.029	17.911	0.033	0.033	0.000	0.000	0.000	0.000
214	A	450	VAL	0	-0.009	-0.002	13.931	0.025	0.025	0.000	0.000	0.000	0.000
215	A	451	VAL	0	-0.001	0.005	12.108	0.029	0.029	0.000	0.000	0.000	0.000
216	A	452	VAL	0	-0.055	-0.016	9.023	-0.218	-0.218	0.000	0.000	0.000	0.000
217	A	453	HIS	0	0.046	0.022	4.096	0.961	1.038	0.001	-0.050	-0.029	0.000

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