FMO DATABASE

FMODB ID: G5Q41

Calculation Name: 3RMG-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3RMG

Chain ID: A

ChEMBL ID:

UniProt ID: Q8A2P4

Base Structure: X-ray

Registration Date: 2023-09-20

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	315
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4516901.665035
FMO2-HF: Nuclear repulsion	4396163.626141
FMO2-HF: Total energy	-120738.038894
FMO2-MP2: Total energy	-121094.26233

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.
1.526	2.99	-0.005	-0.616	-0.843	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 : 0.001 / q_NPA : -0.017

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	ASP	-1	-0.854	-0.930	3.807	-0.700	0.764	-0.005	-0.616	-0.843	0.002
4	A	2	SER	0	0.028	0.000	5.710	0.560	0.560	0.000	0.000	0.000	0.000
5	A	3	ILE	0	-0.002	-0.008	8.295	0.015	0.015	0.000	0.000	0.000	0.000
6	A	4	SER	0	0.026	0.028	9.355	0.159	0.159	0.000	0.000	0.000	0.000
7	A	5	LEU	0	0.011	-0.007	7.523	0.080	0.080	0.000	0.000	0.000	0.000
8	A	6	ILE	0	-0.037	-0.007	11.539	0.032	0.032	0.000	0.000	0.000	0.000
9	A	7	LYS	1	0.929	0.958	14.175	0.101	0.101	0.000	0.000	0.000	0.000
10	A	8	THR	0	0.039	0.033	12.947	-0.001	-0.001	0.000	0.000	0.000	0.000
11	A	9	PRO	0	-0.041	-0.015	15.222	-0.001	-0.001	0.000	0.000	0.000	0.000
12	A	10	ILE	0	-0.064	-0.027	18.338	0.020	0.020	0.000	0.000	0.000	0.000
13	A	11	GLU	-1	-0.920	-0.961	18.086	-0.292	-0.292	0.000	0.000	0.000	0.000
14	A	12	ALA	0	0.053	0.038	20.279	-0.002	-0.002	0.000	0.000	0.000	0.000
15	A	13	GLU	-1	-0.824	-0.925	23.543	-0.031	-0.031	0.000	0.000	0.000	0.000
16	A	14	LEU	0	-0.044	-0.044	19.589	0.013	0.013	0.000	0.000	0.000	0.000
17	A	15	GLU	-1	-0.989	-0.982	22.888	-0.169	-0.169	0.000	0.000	0.000	0.000
18	A	16	ASP	-1	-0.905	-0.952	25.422	-0.058	-0.058	0.000	0.000	0.000	0.000
19	A	17	PHE	0	-0.052	-0.039	26.108	0.008	0.008	0.000	0.000	0.000	0.000
20	A	18	LYS	1	0.900	0.936	23.107	0.097	0.097	0.000	0.000	0.000	0.000
21	A	19	ALA	0	-0.005	0.008	27.881	0.001	0.001	0.000	0.000	0.000	0.000
22	A	20	LEU	0	-0.048	-0.013	30.909	0.004	0.004	0.000	0.000	0.000	0.000
23	A	21	PHE	0	-0.051	-0.016	29.822	0.006	0.006	0.000	0.000	0.000	0.000
24	A	22	ASP	-1	-0.868	-0.964	31.235	-0.048	-0.048	0.000	0.000	0.000	0.000
25	A	23	THR	0	0.073	0.004	34.114	0.000	0.000	0.000	0.000	0.000	0.000
26	A	24	PRO	0	-0.109	-0.007	37.532	0.003	0.003	0.000	0.000	0.000	0.000
27	A	25	LEU	0	0.052	0.026	40.562	0.001	0.001	0.000	0.000	0.000	0.000
28	A	26	SER	0	-0.027	-0.058	43.863	-0.003	-0.003	0.000	0.000	0.000	0.000
29	A	27	ASP	-1	-0.864	-0.888	45.196	-0.009	-0.009	0.000	0.000	0.000	0.000
30	A	28	SER	0	0.015	0.033	45.951	-0.001	-0.001	0.000	0.000	0.000	0.000
31	A	29	ASN	0	-0.042	-0.026	46.607	0.003	0.003	0.000	0.000	0.000	0.000
32	A	30	ALA	0	0.063	0.035	46.326	-0.002	-0.002	0.000	0.000	0.000	0.000
33	A	31	LEU	0	-0.020	-0.004	45.980	-0.002	-0.002	0.000	0.000	0.000	0.000
34	A	32	LEU	0	0.024	-0.002	43.722	-0.001	-0.001	0.000	0.000	0.000	0.000
35	A	33	ASP	-1	-0.860	-0.939	42.048	-0.032	-0.032	0.000	0.000	0.000	0.000
36	A	34	SER	0	-0.045	-0.013	40.676	-0.003	-0.003	0.000	0.000	0.000	0.000
37	A	35	VAL	0	0.054	0.007	40.068	-0.002	-0.002	0.000	0.000	0.000	0.000
38	A	36	ILE	0	0.065	0.056	37.410	0.001	0.001	0.000	0.000	0.000	0.000
39	A	37	THR	0	-0.063	-0.059	36.646	-0.002	-0.002	0.000	0.000	0.000	0.000
40	A	38	HIS	0	0.017	0.021	35.600	-0.008	-0.008	0.000	0.000	0.000	0.000
41	A	39	ILE	0	-0.080	-0.031	34.227	-0.004	-0.004	0.000	0.000	0.000	0.000
42	A	40	ARG	1	0.870	0.966	30.892	0.020	0.020	0.000	0.000	0.000	0.000
43	A	41	LYS	1	0.876	0.936	30.457	0.042	0.042	0.000	0.000	0.000	0.000
44	A	42	ARG	1	0.842	0.946	27.601	0.029	0.029	0.000	0.000	0.000	0.000
45	A	43	ASN	0	0.023	0.001	26.613	0.015	0.015	0.000	0.000	0.000	0.000
46	A	44	GLY	0	0.046	0.015	23.322	-0.015	-0.015	0.000	0.000	0.000	0.000
47	A	46	LYS	1	0.876	0.939	14.125	-0.028	-0.028	0.000	0.000	0.000	0.000
48	A	47	MET	0	0.041	0.027	20.895	0.008	0.008	0.000	0.000	0.000	0.000
49	A	48	MET	0	0.027	0.014	19.262	0.010	0.010	0.000	0.000	0.000	0.000
50	A	49	ARG	1	0.996	1.057	21.817	-0.073	-0.073	0.000	0.000	0.000	0.000
51	A	50	PRO	0	0.044	0.031	24.394	0.008	0.008	0.000	0.000	0.000	0.000
52	A	51	ILE	0	-0.002	-0.004	18.087	-0.005	-0.005	0.000	0.000	0.000	0.000
53	A	52	LEU	0	-0.005	0.012	21.742	0.015	0.015	0.000	0.000	0.000	0.000
54	A	53	VAL	0	-0.016	-0.007	22.885	0.005	0.005	0.000	0.000	0.000	0.000
55	A	54	LEU	0	0.007	-0.003	23.077	0.001	0.001	0.000	0.000	0.000	0.000
56	A	55	LEU	0	-0.021	-0.021	17.841	0.004	0.004	0.000	0.000	0.000	0.000
57	A	56	VAL	0	0.010	0.000	21.947	0.010	0.010	0.000	0.000	0.000	0.000
58	A	57	ALA	0	0.026	0.021	24.653	0.000	0.000	0.000	0.000	0.000	0.000
59	A	58	ARG	1	0.858	0.926	21.653	-0.030	-0.030	0.000	0.000	0.000	0.000
60	A	59	LEU	0	-0.072	-0.028	21.756	0.009	0.009	0.000	0.000	0.000	0.000
61	A	60	TYR	0	0.001	0.006	24.648	0.004	0.004	0.000	0.000	0.000	0.000
62	A	61	GLY	0	0.011	0.008	27.813	-0.008	-0.008	0.000	0.000	0.000	0.000
63	A	62	ALA	0	-0.049	-0.018	27.261	0.001	0.001	0.000	0.000	0.000	0.000
64	A	63	VAL	0	0.046	0.018	26.415	0.007	0.007	0.000	0.000	0.000	0.000
65	A	64	THR	0	0.021	0.019	29.249	-0.012	-0.012	0.000	0.000	0.000	0.000
66	A	65	PRO	0	0.038	-0.010	32.379	0.001	0.001	0.000	0.000	0.000	0.000
67	A	66	ALA	0	0.037	0.023	34.559	0.000	0.000	0.000	0.000	0.000	0.000
68	A	67	THR	0	0.007	-0.002	28.703	0.002	0.002	0.000	0.000	0.000	0.000
69	A	68	LEU	0	0.011	0.001	28.635	0.005	0.005	0.000	0.000	0.000	0.000
70	A	69	HIS	0	0.055	0.049	31.473	0.001	0.001	0.000	0.000	0.000	0.000
71	A	70	ALA	0	0.044	0.028	32.562	0.002	0.002	0.000	0.000	0.000	0.000
72	A	71	ALA	0	-0.001	-0.002	28.740	0.004	0.004	0.000	0.000	0.000	0.000
73	A	72	VAL	0	-0.013	-0.007	30.772	0.001	0.001	0.000	0.000	0.000	0.000
74	A	73	SER	0	-0.041	-0.027	32.654	0.003	0.003	0.000	0.000	0.000	0.000
75	A	74	LEU	0	0.017	0.001	31.849	0.001	0.001	0.000	0.000	0.000	0.000
76	A	75	GLU	-1	-0.874	-0.942	27.950	0.050	0.050	0.000	0.000	0.000	0.000
77	A	76	LEU	0	-0.086	-0.010	31.619	-0.004	-0.004	0.000	0.000	0.000	0.000
78	A	77	LEU	0	0.032	0.024	34.963	-0.001	-0.001	0.000	0.000	0.000	0.000
79	A	78	HIS	0	-0.004	-0.010	29.496	0.004	0.004	0.000	0.000	0.000	0.000
80	A	79	THR	0	-0.074	-0.072	32.805	-0.003	-0.003	0.000	0.000	0.000	0.000
81	A	80	ALA	0	-0.014	-0.011	34.169	-0.003	-0.003	0.000	0.000	0.000	0.000
82	A	81	SER	0	-0.026	-0.007	35.921	0.001	0.001	0.000	0.000	0.000	0.000
83	A	82	LEU	0	0.003	-0.004	31.090	0.001	0.001	0.000	0.000	0.000	0.000
84	A	83	VAL	0	-0.031	-0.012	35.819	-0.003	-0.003	0.000	0.000	0.000	0.000
85	A	84	HIS	0	-0.045	-0.024	38.256	-0.003	-0.003	0.000	0.000	0.000	0.000
86	A	85	ASH	0	-0.134	-0.132	37.745	0.002	0.002	0.000	0.000	0.000	0.000
87	A	86	ASP	-1	-0.895	-0.935	37.171	0.023	0.023	0.000	0.000	0.000	0.000
88	A	87	VAL	0	-0.127	-0.061	39.915	-0.002	-0.002	0.000	0.000	0.000	0.000
89	A	88	VAL	0	-0.107	-0.025	41.906	-0.003	-0.003	0.000	0.000	0.000	0.000
90	A	89	ASP	-1	-0.948	-0.969	40.095	0.038	0.038	0.000	0.000	0.000	0.000
91	A	99	SER	0	0.011	0.002	51.002	-0.001	-0.001	0.000	0.000	0.000	0.000
92	A	100	VAL	0	0.073	0.017	52.200	0.001	0.001	0.000	0.000	0.000	0.000
93	A	101	ASN	0	0.012	-0.008	48.125	0.000	0.000	0.000	0.000	0.000	0.000
94	A	102	ALA	0	0.024	0.015	47.405	0.000	0.000	0.000	0.000	0.000	0.000
95	A	103	ILE	0	0.046	0.037	47.771	0.000	0.000	0.000	0.000	0.000	0.000
96	A	104	PHE	0	0.009	-0.006	46.881	0.000	0.000	0.000	0.000	0.000	0.000
97	A	105	ASN	0	-0.006	0.023	41.817	-0.004	-0.004	0.000	0.000	0.000	0.000
98	A	106	ASN	0	0.090	0.004	45.853	-0.003	-0.003	0.000	0.000	0.000	0.000
99	A	107	LYS	1	0.818	0.940	46.940	0.005	0.005	0.000	0.000	0.000	0.000
100	A	108	VAL	0	0.012	-0.012	44.945	0.001	0.001	0.000	0.000	0.000	0.000
101	A	109	SER	0	0.018	0.022	42.195	0.001	0.001	0.000	0.000	0.000	0.000
102	A	110	VAL	0	0.126	0.069	43.101	0.001	0.001	0.000	0.000	0.000	0.000
103	A	111	LEU	0	0.007	0.000	45.361	0.001	0.001	0.000	0.000	0.000	0.000
104	A	112	ALA	0	-0.066	-0.026	41.427	-0.001	-0.001	0.000	0.000	0.000	0.000
105	A	113	GLY	0	0.044	0.009	40.705	0.000	0.000	0.000	0.000	0.000	0.000
106	A	114	ASP	-1	-0.848	-0.935	41.770	0.020	0.020	0.000	0.000	0.000	0.000
107	A	115	TYR	0	-0.086	-0.072	41.576	0.000	0.000	0.000	0.000	0.000	0.000
108	A	116	LEU	0	-0.016	-0.008	36.631	0.000	0.000	0.000	0.000	0.000	0.000
109	A	117	LEU	0	0.059	0.042	39.593	0.002	0.002	0.000	0.000	0.000	0.000
110	A	118	ALA	0	0.010	0.009	41.345	0.003	0.003	0.000	0.000	0.000	0.000
111	A	119	THR	0	-0.036	-0.027	38.835	-0.001	-0.001	0.000	0.000	0.000	0.000
112	A	120	SER	0	-0.018	-0.043	37.867	0.001	0.001	0.000	0.000	0.000	0.000
113	A	121	LEU	0	-0.014	0.005	38.984	0.003	0.003	0.000	0.000	0.000	0.000
114	A	122	VAL	0	0.007	0.012	41.701	0.001	0.001	0.000	0.000	0.000	0.000
115	A	123	HIS	1	0.855	0.912	36.749	0.000	0.000	0.000	0.000	0.000	0.000
116	A	124	ALA	0	0.050	0.021	38.580	0.001	0.001	0.000	0.000	0.000	0.000
117	A	125	GLU	-1	-0.959	-0.971	39.538	0.014	0.014	0.000	0.000	0.000	0.000
118	A	126	GLN	0	0.051	0.022	39.736	0.000	0.000	0.000	0.000	0.000	0.000
119	A	127	THR	0	-0.097	-0.050	36.749	-0.001	-0.001	0.000	0.000	0.000	0.000
120	A	128	ASN	0	-0.081	-0.046	39.123	0.001	0.001	0.000	0.000	0.000	0.000
121	A	129	ASN	0	0.043	0.016	38.193	0.002	0.002	0.000	0.000	0.000	0.000
122	A	130	TYR	0	0.049	0.012	41.325	0.001	0.001	0.000	0.000	0.000	0.000
123	A	131	GLU	-1	-0.914	-0.946	39.675	0.065	0.065	0.000	0.000	0.000	0.000
124	A	132	ILE	0	0.027	0.032	35.587	0.003	0.003	0.000	0.000	0.000	0.000
125	A	133	ILE	0	0.014	0.017	38.706	0.001	0.001	0.000	0.000	0.000	0.000
126	A	134	ARG	1	0.918	0.954	41.673	-0.052	-0.052	0.000	0.000	0.000	0.000
127	A	135	LEU	0	-0.017	0.004	34.538	0.000	0.000	0.000	0.000	0.000	0.000
128	A	136	VAL	0	0.011	-0.007	36.583	0.003	0.003	0.000	0.000	0.000	0.000
129	A	137	SER	0	-0.051	-0.022	38.792	0.000	0.000	0.000	0.000	0.000	0.000
130	A	138	SER	0	-0.029	-0.018	41.140	0.002	0.002	0.000	0.000	0.000	0.000
131	A	139	LEU	0	-0.004	-0.002	34.863	0.003	0.003	0.000	0.000	0.000	0.000
132	A	140	GLY	0	0.034	0.008	39.154	0.001	0.001	0.000	0.000	0.000	0.000
133	A	141	GLN	0	-0.032	-0.021	40.852	0.002	0.002	0.000	0.000	0.000	0.000
134	A	142	LYS	1	0.956	0.987	36.954	-0.093	-0.093	0.000	0.000	0.000	0.000
135	A	143	LEU	0	-0.041	-0.025	35.653	0.002	0.002	0.000	0.000	0.000	0.000
136	A	144	ALA	0	0.002	0.005	39.720	-0.001	-0.001	0.000	0.000	0.000	0.000
137	A	145	GLU	-1	-0.955	-0.975	43.119	0.058	0.058	0.000	0.000	0.000	0.000
138	A	146	GLY	0	-0.003	-0.002	41.538	0.000	0.000	0.000	0.000	0.000	0.000
139	A	147	GLU	-1	-0.841	-0.874	39.446	0.058	0.058	0.000	0.000	0.000	0.000
140	A	148	LEU	0	0.001	0.020	42.146	-0.003	-0.003	0.000	0.000	0.000	0.000
141	A	149	LEU	0	-0.042	-0.033	43.635	-0.002	-0.002	0.000	0.000	0.000	0.000
142	A	150	GLN	0	-0.013	-0.016	39.888	-0.001	-0.001	0.000	0.000	0.000	0.000
143	A	151	LEU	0	0.002	0.015	44.018	-0.001	-0.001	0.000	0.000	0.000	0.000
144	A	152	SER	0	-0.015	-0.010	46.718	-0.003	-0.003	0.000	0.000	0.000	0.000
145	A	153	ASN	0	-0.067	-0.033	44.793	0.003	0.003	0.000	0.000	0.000	0.000
146	A	154	VAL	0	0.014	0.019	48.241	-0.002	-0.002	0.000	0.000	0.000	0.000
147	A	155	SER	0	-0.047	-0.034	49.796	-0.001	-0.001	0.000	0.000	0.000	0.000
148	A	156	ASN	0	0.002	0.013	46.203	0.000	0.000	0.000	0.000	0.000	0.000
149	A	157	HIS	0	-0.028	-0.026	39.749	0.008	0.008	0.000	0.000	0.000	0.000
150	A	158	SER	0	-0.023	-0.023	39.624	0.001	0.001	0.000	0.000	0.000	0.000
151	A	159	PHE	0	0.047	0.026	40.383	-0.003	-0.003	0.000	0.000	0.000	0.000
152	A	160	SER	0	0.014	0.024	39.613	0.004	0.004	0.000	0.000	0.000	0.000
153	A	161	GLU	-1	-0.741	-0.823	33.510	0.176	0.176	0.000	0.000	0.000	0.000
154	A	162	GLU	-1	-0.910	-0.955	36.054	0.134	0.134	0.000	0.000	0.000	0.000
155	A	163	VAL	0	-0.011	-0.010	37.803	-0.001	-0.001	0.000	0.000	0.000	0.000
156	A	164	TYR	0	-0.038	-0.062	29.955	0.003	0.003	0.000	0.000	0.000	0.000
157	A	165	PHE	0	-0.025	-0.039	29.474	0.003	0.003	0.000	0.000	0.000	0.000
158	A	166	ASP	-1	-0.909	-0.950	34.075	0.108	0.108	0.000	0.000	0.000	0.000
159	A	167	VAL	0	0.031	0.019	35.745	-0.004	-0.004	0.000	0.000	0.000	0.000
160	A	168	ILE	0	-0.002	0.002	29.773	-0.003	-0.003	0.000	0.000	0.000	0.000
161	A	169	ARG	1	0.893	0.941	32.341	-0.162	-0.162	0.000	0.000	0.000	0.000
162	A	170	LYS	1	0.859	0.936	33.778	-0.098	-0.098	0.000	0.000	0.000	0.000
163	A	171	LYS	1	1.030	1.013	34.132	-0.091	-0.091	0.000	0.000	0.000	0.000
164	A	172	THR	0	-0.026	-0.013	28.087	-0.006	-0.006	0.000	0.000	0.000	0.000
165	A	173	ALA	0	0.010	0.003	28.983	0.004	0.004	0.000	0.000	0.000	0.000
166	A	174	ALA	0	0.005	0.017	30.003	0.003	0.003	0.000	0.000	0.000	0.000
167	A	175	LEU	0	0.022	0.023	29.985	-0.002	-0.002	0.000	0.000	0.000	0.000
168	A	176	PHE	0	-0.024	-0.018	23.191	-0.005	-0.005	0.000	0.000	0.000	0.000
169	A	177	ALA	0	-0.007	0.001	28.140	0.004	0.004	0.000	0.000	0.000	0.000
170	A	178	ALA	0	0.041	0.026	30.164	-0.003	-0.003	0.000	0.000	0.000	0.000
171	A	179	CYS	0	-0.058	-0.040	27.713	-0.010	-0.010	0.000	0.000	0.000	0.000
172	A	180	ALA	0	0.008	0.006	26.669	-0.006	-0.006	0.000	0.000	0.000	0.000
173	A	181	GLU	-1	-0.905	-0.964	28.239	0.098	0.098	0.000	0.000	0.000	0.000
174	A	182	ALA	0	0.021	-0.001	31.829	-0.007	-0.007	0.000	0.000	0.000	0.000
175	A	183	ALA	0	-0.033	-0.008	27.938	-0.009	-0.009	0.000	0.000	0.000	0.000
176	A	184	ALA	0	0.025	0.042	29.980	-0.008	-0.008	0.000	0.000	0.000	0.000
177	A	185	LEU	0	0.069	0.025	31.335	-0.008	-0.008	0.000	0.000	0.000	0.000
178	A	186	SER	0	-0.128	-0.056	31.595	-0.010	-0.010	0.000	0.000	0.000	0.000
179	A	187	VAL	0	-0.034	-0.024	30.037	-0.009	-0.009	0.000	0.000	0.000	0.000
180	A	188	GLN	0	-0.098	-0.045	33.328	-0.001	-0.001	0.000	0.000	0.000	0.000
181	A	189	VAL	0	-0.029	0.009	31.714	-0.002	-0.002	0.000	0.000	0.000	0.000
182	A	190	GLY	0	0.032	0.014	34.889	-0.005	-0.005	0.000	0.000	0.000	0.000
183	A	191	GLU	-1	-0.923	-0.981	35.463	0.087	0.087	0.000	0.000	0.000	0.000
184	A	192	GLU	-1	-0.910	-0.961	33.730	0.119	0.119	0.000	0.000	0.000	0.000
185	A	193	GLU	-1	-0.834	-0.908	31.144	0.127	0.127	0.000	0.000	0.000	0.000
186	A	194	VAL	0	0.035	0.019	30.981	0.011	0.011	0.000	0.000	0.000	0.000
187	A	195	ALA	0	-0.033	-0.018	32.455	0.006	0.006	0.000	0.000	0.000	0.000
188	A	196	PHE	0	-0.044	-0.033	24.780	0.013	0.013	0.000	0.000	0.000	0.000
189	A	197	ALA	0	-0.012	-0.006	27.648	0.019	0.019	0.000	0.000	0.000	0.000
190	A	198	ARG	1	0.900	0.947	28.107	-0.131	-0.131	0.000	0.000	0.000	0.000
191	A	199	LEU	0	-0.030	-0.009	28.874	0.004	0.004	0.000	0.000	0.000	0.000
192	A	200	LEU	0	0.053	0.029	22.190	0.017	0.017	0.000	0.000	0.000	0.000
193	A	201	GLY	0	0.007	-0.001	25.133	0.017	0.017	0.000	0.000	0.000	0.000
194	A	202	GLU	-1	-0.893	-0.945	26.529	0.162	0.162	0.000	0.000	0.000	0.000
195	A	203	TYR	0	0.005	-0.018	24.632	0.000	0.000	0.000	0.000	0.000	0.000
196	A	204	ILE	0	0.006	0.003	21.195	0.018	0.018	0.000	0.000	0.000	0.000
197	A	205	GLY	0	0.000	-0.009	23.446	0.004	0.004	0.000	0.000	0.000	0.000
198	A	206	ILE	0	-0.018	-0.013	26.081	-0.010	-0.010	0.000	0.000	0.000	0.000
199	A	207	CYS	0	-0.057	-0.016	21.211	0.012	0.012	0.000	0.000	0.000	0.000
200	A	208	PHE	0	-0.004	-0.010	21.225	-0.001	-0.001	0.000	0.000	0.000	0.000
201	A	209	GLN	0	0.001	0.002	23.208	-0.015	-0.015	0.000	0.000	0.000	0.000
202	A	210	ILE	0	0.040	0.022	24.944	-0.008	-0.008	0.000	0.000	0.000	0.000
203	A	211	LYS	1	0.876	0.939	18.919	-0.351	-0.351	0.000	0.000	0.000	0.000
204	A	212	ASP	-1	-0.888	-0.951	23.064	0.134	0.134	0.000	0.000	0.000	0.000
205	A	213	ASP	-1	-0.835	-0.873	25.298	0.133	0.133	0.000	0.000	0.000	0.000
206	A	214	ILE	0	-0.019	-0.017	23.443	-0.008	-0.008	0.000	0.000	0.000	0.000
207	A	215	PHE	0	-0.051	-0.024	19.775	-0.006	-0.006	0.000	0.000	0.000	0.000
208	A	216	ASP	-1	-0.789	-0.896	25.306	0.078	0.078	0.000	0.000	0.000	0.000
209	A	217	TYR	0	-0.046	-0.035	28.113	-0.011	-0.011	0.000	0.000	0.000	0.000
210	A	218	PHE	0	-0.036	-0.046	25.201	0.005	0.005	0.000	0.000	0.000	0.000
211	A	219	ASP	-1	-0.872	-0.920	27.649	0.058	0.058	0.000	0.000	0.000	0.000
212	A	220	SER	0	-0.062	-0.010	24.064	-0.006	-0.006	0.000	0.000	0.000	0.000
213	A	221	LYS	1	1.019	0.965	23.780	0.024	0.024	0.000	0.000	0.000	0.000
214	A	222	LYS	1	0.876	0.943	23.905	0.050	0.050	0.000	0.000	0.000	0.000
215	A	223	ILE	0	0.037	0.024	24.403	-0.006	-0.006	0.000	0.000	0.000	0.000
216	A	224	GLY	0	-0.040	-0.023	26.730	-0.007	-0.007	0.000	0.000	0.000	0.000
217	A	225	LYS	1	0.845	0.945	29.454	-0.099	-0.099	0.000	0.000	0.000	0.000
218	A	226	PRO	0	-0.032	-0.008	30.573	-0.001	-0.001	0.000	0.000	0.000	0.000
219	A	227	THR	0	-0.010	-0.006	31.200	0.008	0.008	0.000	0.000	0.000	0.000
220	A	228	GLY	0	0.081	-0.004	32.026	-0.005	-0.005	0.000	0.000	0.000	0.000
221	A	229	ASN	0	-0.083	-0.058	33.237	-0.007	-0.007	0.000	0.000	0.000	0.000
222	A	230	ASP	-1	-0.798	-0.895	31.750	0.097	0.097	0.000	0.000	0.000	0.000
223	A	231	MET	0	-0.009	-0.001	35.006	-0.003	-0.003	0.000	0.000	0.000	0.000
224	A	232	LEU	0	-0.024	-0.007	37.654	-0.004	-0.004	0.000	0.000	0.000	0.000
225	A	233	GLU	-1	-0.917	-0.953	36.947	0.050	0.050	0.000	0.000	0.000	0.000
226	A	234	GLY	0	-0.011	0.007	39.940	-0.001	-0.001	0.000	0.000	0.000	0.000
227	A	235	LYS	1	0.868	0.927	35.289	-0.073	-0.073	0.000	0.000	0.000	0.000
228	A	236	LEU	0	0.023	0.006	36.449	0.001	0.001	0.000	0.000	0.000	0.000
229	A	237	THR	0	0.042	0.039	31.098	0.005	0.005	0.000	0.000	0.000	0.000
230	A	238	LEU	0	0.006	-0.001	28.454	0.001	0.001	0.000	0.000	0.000	0.000
231	A	239	PRO	0	-0.029	-0.003	28.492	0.001	0.001	0.000	0.000	0.000	0.000
232	A	240	ALA	0	0.076	0.036	31.034	-0.002	-0.002	0.000	0.000	0.000	0.000
233	A	241	LEU	0	-0.022	-0.012	34.594	-0.002	-0.002	0.000	0.000	0.000	0.000
234	A	242	TYR	0	-0.008	0.004	32.208	0.000	0.000	0.000	0.000	0.000	0.000
235	A	243	ALA	0	0.054	0.039	34.473	-0.002	-0.002	0.000	0.000	0.000	0.000
236	A	244	LEU	0	-0.004	0.013	35.854	-0.006	-0.006	0.000	0.000	0.000	0.000
237	A	245	ASN	0	0.024	0.028	37.315	-0.011	-0.011	0.000	0.000	0.000	0.000
238	A	246	THR	0	-0.068	-0.038	35.494	-0.005	-0.005	0.000	0.000	0.000	0.000
239	A	247	THR	0	-0.098	-0.070	37.772	-0.007	-0.007	0.000	0.000	0.000	0.000
240	A	248	LYS	1	0.834	0.915	40.368	-0.115	-0.115	0.000	0.000	0.000	0.000
241	A	249	ASP	-1	-0.857	-0.911	42.703	0.074	0.074	0.000	0.000	0.000	0.000
242	A	250	ALA	0	0.037	0.000	44.613	0.000	0.000	0.000	0.000	0.000	0.000
243	A	251	TRP	0	-0.013	0.003	40.563	-0.002	-0.002	0.000	0.000	0.000	0.000
244	A	252	ALA	0	0.029	0.012	41.047	-0.001	-0.001	0.000	0.000	0.000	0.000
245	A	253	GLU	-1	-0.939	-0.975	42.956	0.082	0.082	0.000	0.000	0.000	0.000
246	A	254	GLN	0	-0.050	-0.022	44.717	-0.002	-0.002	0.000	0.000	0.000	0.000
247	A	255	ILE	0	-0.028	-0.012	42.289	-0.003	-0.003	0.000	0.000	0.000	0.000
248	A	256	ALA	0	0.025	0.011	41.404	-0.001	-0.001	0.000	0.000	0.000	0.000
249	A	257	PHE	0	-0.036	-0.013	42.778	-0.001	-0.001	0.000	0.000	0.000	0.000
250	A	258	LYS	1	0.906	0.946	45.542	-0.050	-0.050	0.000	0.000	0.000	0.000
251	A	259	VAL	0	-0.010	0.006	39.520	-0.003	-0.003	0.000	0.000	0.000	0.000
252	A	260	LYS	1	0.858	0.938	42.916	-0.062	-0.062	0.000	0.000	0.000	0.000
253	A	261	GLU	-1	-0.994	-0.968	43.968	0.050	0.050	0.000	0.000	0.000	0.000
254	A	262	GLY	0	0.060	0.041	45.073	-0.003	-0.003	0.000	0.000	0.000	0.000
255	A	263	THR	0	-0.069	-0.045	46.125	-0.003	-0.003	0.000	0.000	0.000	0.000
256	A	264	ALA	0	-0.070	-0.016	43.236	-0.002	-0.002	0.000	0.000	0.000	0.000
257	A	265	THR	0	0.016	-0.006	44.728	-0.002	-0.002	0.000	0.000	0.000	0.000
258	A	266	PRO	0	0.076	0.014	41.040	0.004	0.004	0.000	0.000	0.000	0.000
259	A	267	ASP	-1	-0.909	-0.948	40.129	0.040	0.040	0.000	0.000	0.000	0.000
260	A	268	GLU	-1	-0.904	-0.991	40.888	0.057	0.057	0.000	0.000	0.000	0.000
261	A	269	ILE	0	0.053	0.029	36.974	0.005	0.005	0.000	0.000	0.000	0.000
262	A	270	VAL	0	0.011	0.014	35.702	0.007	0.007	0.000	0.000	0.000	0.000
263	A	271	ARG	1	0.954	0.987	36.326	-0.051	-0.051	0.000	0.000	0.000	0.000
264	A	272	LEU	0	0.029	0.030	37.875	0.005	0.005	0.000	0.000	0.000	0.000
265	A	273	ILE	0	-0.002	0.030	32.000	0.010	0.010	0.000	0.000	0.000	0.000
266	A	274	GLU	-1	-0.986	-1.005	33.243	0.090	0.090	0.000	0.000	0.000	0.000
267	A	275	PHE	0	-0.017	-0.016	34.210	0.006	0.006	0.000	0.000	0.000	0.000
268	A	276	THR	0	-0.023	-0.026	31.438	0.009	0.009	0.000	0.000	0.000	0.000
269	A	277	LYS	1	0.824	0.930	28.363	-0.112	-0.112	0.000	0.000	0.000	0.000
270	A	278	ASP	-1	-0.888	-0.931	30.881	0.127	0.127	0.000	0.000	0.000	0.000
271	A	279	ASN	0	-0.070	-0.038	33.081	-0.003	-0.003	0.000	0.000	0.000	0.000
272	A	280	GLY	0	0.005	-0.001	29.828	0.003	0.003	0.000	0.000	0.000	0.000
273	A	281	GLY	0	0.004	-0.004	29.867	0.011	0.011	0.000	0.000	0.000	0.000
274	A	282	ILE	0	0.022	-0.003	24.195	0.009	0.009	0.000	0.000	0.000	0.000
275	A	283	GLU	-1	-0.876	-0.936	24.509	0.248	0.248	0.000	0.000	0.000	0.000
276	A	284	TYR	0	-0.135	-0.134	25.226	0.033	0.033	0.000	0.000	0.000	0.000
277	A	285	ALA	0	0.043	0.033	26.195	0.009	0.009	0.000	0.000	0.000	0.000
278	A	286	CYS	0	0.005	-0.018	21.477	0.020	0.020	0.000	0.000	0.000	0.000
279	A	287	ARG	1	0.942	0.976	22.177	-0.235	-0.235	0.000	0.000	0.000	0.000
280	A	288	THR	0	0.002	0.012	24.266	0.010	0.010	0.000	0.000	0.000	0.000
281	A	289	ILE	0	-0.020	-0.015	20.261	0.006	0.006	0.000	0.000	0.000	0.000
282	A	290	GLU	-1	-0.895	-0.945	17.726	0.649	0.649	0.000	0.000	0.000	0.000
283	A	291	GLN	0	-0.038	-0.022	21.331	0.003	0.003	0.000	0.000	0.000	0.000
284	A	292	TYR	0	-0.011	-0.016	24.367	-0.009	-0.009	0.000	0.000	0.000	0.000
285	A	293	LYS	1	0.918	0.959	13.998	-0.891	-0.891	0.000	0.000	0.000	0.000
286	A	294	LYS	1	0.897	0.959	20.436	-0.389	-0.389	0.000	0.000	0.000	0.000
287	A	295	LYS	1	0.909	0.965	21.558	-0.271	-0.271	0.000	0.000	0.000	0.000
288	A	296	ALA	0	0.014	0.011	21.126	-0.017	-0.017	0.000	0.000	0.000	0.000
289	A	297	PHE	0	-0.036	-0.030	14.706	-0.010	-0.010	0.000	0.000	0.000	0.000
290	A	298	ASP	-1	-0.889	-0.953	20.264	0.394	0.394	0.000	0.000	0.000	0.000
291	A	299	LEU	0	-0.048	-0.020	23.362	-0.022	-0.022	0.000	0.000	0.000	0.000
292	A	300	LEU	0	-0.011	-0.020	18.829	-0.017	-0.017	0.000	0.000	0.000	0.000
293	A	301	ALA	0	-0.042	-0.003	21.756	-0.003	-0.003	0.000	0.000	0.000	0.000
294	A	302	ALA	0	-0.023	-0.002	22.597	-0.015	-0.015	0.000	0.000	0.000	0.000
295	A	303	LEU	0	-0.041	-0.012	22.742	-0.027	-0.027	0.000	0.000	0.000	0.000
296	A	304	PRO	0	-0.001	0.014	22.833	0.027	0.027	0.000	0.000	0.000	0.000
297	A	305	ASP	-1	-0.816	-0.930	15.763	0.549	0.549	0.000	0.000	0.000	0.000
298	A	306	SER	0	-0.012	-0.005	17.842	-0.054	-0.054	0.000	0.000	0.000	0.000
299	A	307	ASN	0	0.039	0.005	15.392	0.083	0.083	0.000	0.000	0.000	0.000
300	A	308	ILE	0	0.039	0.028	15.992	0.036	0.036	0.000	0.000	0.000	0.000
301	A	309	CYS	0	0.019	0.017	17.803	0.049	0.049	0.000	0.000	0.000	0.000
302	A	310	LEU	0	-0.011	-0.003	10.359	0.067	0.067	0.000	0.000	0.000	0.000
303	A	311	ALA	0	0.028	0.023	13.271	0.137	0.137	0.000	0.000	0.000	0.000
304	A	312	LEU	0	0.018	0.002	14.743	0.038	0.038	0.000	0.000	0.000	0.000
305	A	313	ARG	1	0.886	0.950	12.884	-0.770	-0.770	0.000	0.000	0.000	0.000
306	A	314	THR	0	-0.013	-0.003	9.571	0.170	0.170	0.000	0.000	0.000	0.000
307	A	315	TYR	0	-0.079	-0.108	12.110	-0.018	-0.018	0.000	0.000	0.000	0.000
308	A	316	LEU	0	-0.006	-0.006	15.112	-0.023	-0.023	0.000	0.000	0.000	0.000
309	A	317	ASP	-1	-0.823	-0.918	11.371	1.223	1.223	0.000	0.000	0.000	0.000
310	A	318	TYR	0	-0.023	-0.019	10.722	-0.114	-0.114	0.000	0.000	0.000	0.000
311	A	319	VAL	0	-0.042	-0.026	13.216	-0.081	-0.081	0.000	0.000	0.000	0.000
312	A	320	VAL	0	0.015	0.008	15.833	-0.034	-0.034	0.000	0.000	0.000	0.000
313	A	321	ALA	0	-0.009	-0.011	12.254	-0.036	-0.036	0.000	0.000	0.000	0.000
314	A	322	ARG	1	0.891	0.971	14.228	-0.214	-0.214	0.000	0.000	0.000	0.000
315	A	323	GLU	-1	-0.984	-0.991	15.871	0.329	0.329	0.000	0.000	0.000	0.000

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