FMO DATABASE

FMODB ID: G6VR1

Calculation Name: 5C2M-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5C2M

Chain ID: A

ChEMBL ID:

UniProt ID: A7SDD2

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	OptHSide
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	237
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3019015.222053
FMO2-HF: Nuclear repulsion	2927607.488994
FMO2-HF: Total energy	-91407.733059
FMO2-MP2: Total energy	-91681.246785

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:13:PHE)

Summations of interaction energy for fragment #1(A:13:PHE)

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.
-4.255	-0.958	0.234	-1.431	-2.099	0

Interaction energy analysis for fragmet #1(A:13:PHE)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.007 / q_NPA : -0.016

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	15	TYR	0	-0.008	-0.027	3.051	-2.565	0.481	0.233	-1.301	-1.977	-0.001
4	A	16	ILE	0	0.030	0.037	6.548	0.097	0.097	0.000	0.000	0.000	0.000
5	A	17	PHE	0	0.020	-0.013	9.128	-0.067	-0.067	0.000	0.000	0.000	0.000
6	A	18	ALA	0	0.021	0.014	12.576	0.041	0.041	0.000	0.000	0.000	0.000
7	A	19	VAL	0	0.010	0.013	15.821	-0.015	-0.015	0.000	0.000	0.000	0.000
8	A	20	SER	0	-0.008	-0.038	19.179	0.014	0.014	0.000	0.000	0.000	0.000
9	A	21	TYR	0	0.014	0.005	21.529	-0.007	-0.007	0.000	0.000	0.000	0.000
10	A	22	ASP	-1	-0.845	-0.890	24.039	-0.029	-0.029	0.000	0.000	0.000	0.000
11	A	23	GLY	0	-0.078	-0.041	23.951	-0.005	-0.005	0.000	0.000	0.000	0.000
12	A	24	GLU	-1	-0.857	-0.912	19.952	-0.081	-0.081	0.000	0.000	0.000	0.000
13	A	25	LEU	0	-0.008	0.007	15.372	0.006	0.006	0.000	0.000	0.000	0.000
14	A	26	PHE	0	0.007	-0.013	14.043	-0.016	-0.016	0.000	0.000	0.000	0.000
15	A	27	LYS	1	0.953	0.996	6.458	0.930	0.930	0.000	0.000	0.000	0.000
16	A	28	GLY	0	0.039	0.008	8.272	0.055	0.055	0.000	0.000	0.000	0.000
17	A	29	SER	0	0.008	0.003	5.421	-0.161	-0.161	0.000	0.000	0.000	0.000
18	A	30	PRO	0	0.006	0.010	5.887	-0.001	-0.001	0.000	0.000	0.000	0.000
19	A	31	PRO	0	-0.019	0.016	8.906	0.079	0.079	0.000	0.000	0.000	0.000
20	A	32	GLU	-1	-0.798	-0.904	9.406	0.861	0.861	0.000	0.000	0.000	0.000
21	A	33	SER	0	-0.030	-0.017	12.632	-0.019	-0.019	0.000	0.000	0.000	0.000
22	A	34	ALA	0	0.040	0.033	15.358	-0.027	-0.027	0.000	0.000	0.000	0.000
23	A	35	GLN	0	-0.002	-0.014	18.766	-0.020	-0.020	0.000	0.000	0.000	0.000
24	A	36	ALA	0	-0.032	0.004	15.442	-0.015	-0.015	0.000	0.000	0.000	0.000
25	A	37	SER	0	0.038	0.034	17.396	-0.003	-0.003	0.000	0.000	0.000	0.000
26	A	38	TRP	0	0.012	-0.019	10.547	-0.010	-0.010	0.000	0.000	0.000	0.000
27	A	39	LEU	0	0.053	0.018	13.950	-0.008	-0.008	0.000	0.000	0.000	0.000
28	A	40	THR	0	-0.051	-0.018	15.734	-0.015	-0.015	0.000	0.000	0.000	0.000
29	A	41	SER	0	-0.091	-0.043	10.864	0.006	0.006	0.000	0.000	0.000	0.000
30	A	42	ALA	0	-0.030	0.003	10.912	0.014	0.014	0.000	0.000	0.000	0.000
31	A	43	THR	0	-0.019	-0.008	10.120	0.000	0.000	0.000	0.000	0.000	0.000
32	A	44	ARG	1	0.895	0.936	12.846	0.061	0.061	0.000	0.000	0.000	0.000
33	A	45	ILE	0	-0.018	-0.009	12.233	-0.006	-0.006	0.000	0.000	0.000	0.000
34	A	46	GLY	0	0.048	0.025	15.483	-0.011	-0.011	0.000	0.000	0.000	0.000
35	A	47	THR	0	-0.058	-0.047	18.766	0.016	0.016	0.000	0.000	0.000	0.000
36	A	48	LYS	1	0.919	0.945	21.838	0.098	0.098	0.000	0.000	0.000	0.000
37	A	49	GLY	0	0.032	0.009	24.304	-0.010	-0.010	0.000	0.000	0.000	0.000
38	A	50	TRP	0	0.036	0.006	20.188	-0.002	-0.002	0.000	0.000	0.000	0.000
39	A	51	ALA	0	-0.004	0.015	22.943	-0.001	-0.001	0.000	0.000	0.000	0.000
40	A	52	ASN	0	-0.042	-0.025	24.913	0.010	0.010	0.000	0.000	0.000	0.000
41	A	53	PHE	0	-0.004	0.015	23.208	0.002	0.002	0.000	0.000	0.000	0.000
42	A	54	SER	0	-0.052	-0.048	26.082	0.005	0.005	0.000	0.000	0.000	0.000
43	A	55	HIS	0	0.011	0.020	24.247	-0.001	-0.001	0.000	0.000	0.000	0.000
44	A	56	LEU	0	-0.018	-0.010	18.568	-0.010	-0.010	0.000	0.000	0.000	0.000
45	A	57	LEU	0	-0.001	-0.003	18.297	0.011	0.011	0.000	0.000	0.000	0.000
46	A	58	PHE	0	0.017	-0.001	12.833	-0.026	-0.026	0.000	0.000	0.000	0.000
47	A	59	ASN	0	0.035	0.037	16.016	0.027	0.027	0.000	0.000	0.000	0.000
48	A	60	PRO	0	0.012	0.014	13.385	-0.076	-0.076	0.000	0.000	0.000	0.000
49	A	61	ASP	-1	-0.904	-0.935	12.822	-0.394	-0.394	0.000	0.000	0.000	0.000
50	A	62	GLY	0	-0.037	-0.025	12.273	-0.080	-0.080	0.000	0.000	0.000	0.000
51	A	63	THR	0	-0.114	-0.064	12.902	-0.012	-0.012	0.000	0.000	0.000	0.000
52	A	64	LEU	0	-0.064	-0.025	15.852	0.010	0.010	0.000	0.000	0.000	0.000
53	A	65	TYR	0	0.066	0.004	17.469	0.024	0.024	0.000	0.000	0.000	0.000
54	A	66	GLY	0	-0.010	-0.010	20.921	0.001	0.001	0.000	0.000	0.000	0.000
55	A	67	VAL	0	-0.003	0.009	23.308	0.002	0.002	0.000	0.000	0.000	0.000
56	A	68	VAL	0	0.023	-0.004	26.797	0.003	0.003	0.000	0.000	0.000	0.000
57	A	69	ASN	0	-0.034	-0.026	28.795	0.002	0.002	0.000	0.000	0.000	0.000
58	A	70	ASP	-1	-0.799	-0.894	31.986	-0.045	-0.045	0.000	0.000	0.000	0.000
59	A	71	LYS	1	0.822	0.913	31.295	0.065	0.065	0.000	0.000	0.000	0.000
60	A	72	PHE	0	-0.022	-0.008	24.170	-0.005	-0.005	0.000	0.000	0.000	0.000
61	A	73	TYR	0	0.048	0.015	25.190	0.002	0.002	0.000	0.000	0.000	0.000
62	A	74	LYS	1	0.934	0.976	21.522	0.163	0.163	0.000	0.000	0.000	0.000
63	A	75	GLY	0	0.047	0.021	20.297	0.014	0.014	0.000	0.000	0.000	0.000
64	A	76	PRO	0	0.044	0.029	16.701	-0.026	-0.026	0.000	0.000	0.000	0.000
65	A	77	THR	0	0.045	0.019	11.980	0.022	0.022	0.000	0.000	0.000	0.000
66	A	78	PRO	0	-0.020	0.009	15.124	-0.007	-0.007	0.000	0.000	0.000	0.000
67	A	79	HIS	0	-0.023	-0.023	13.270	-0.079	-0.079	0.000	0.000	0.000	0.000
68	A	80	ARG	1	0.807	0.895	16.003	0.176	0.176	0.000	0.000	0.000	0.000
69	A	81	THR	0	0.039	0.026	18.718	0.005	0.005	0.000	0.000	0.000	0.000
70	A	82	SER	0	0.003	-0.021	21.144	-0.001	-0.001	0.000	0.000	0.000	0.000
71	A	83	ALA	0	0.040	0.022	23.339	-0.010	-0.010	0.000	0.000	0.000	0.000
72	A	84	GLU	-1	-0.782	-0.870	24.242	-0.095	-0.095	0.000	0.000	0.000	0.000
73	A	85	GLU	-1	-0.881	-0.934	24.912	-0.133	-0.133	0.000	0.000	0.000	0.000
74	A	86	TRP	0	-0.084	-0.054	19.097	0.009	0.009	0.000	0.000	0.000	0.000
75	A	87	ILE	0	-0.011	-0.014	23.644	-0.004	-0.004	0.000	0.000	0.000	0.000
76	A	88	ALA	0	-0.059	-0.014	26.406	0.002	0.002	0.000	0.000	0.000	0.000
77	A	89	GLN	0	-0.084	-0.055	24.655	-0.009	-0.009	0.000	0.000	0.000	0.000
78	A	90	ALA	0	-0.046	0.019	23.993	-0.010	-0.010	0.000	0.000	0.000	0.000
79	A	91	THR	0	-0.033	-0.026	24.845	0.009	0.009	0.000	0.000	0.000	0.000
80	A	92	LEU	0	-0.003	0.001	26.583	-0.004	-0.004	0.000	0.000	0.000	0.000
81	A	93	ILE	0	-0.068	-0.040	25.057	-0.001	-0.001	0.000	0.000	0.000	0.000
82	A	94	GLY	0	0.050	0.012	29.213	0.005	0.005	0.000	0.000	0.000	0.000
83	A	95	ASP	-1	-0.827	-0.893	31.601	-0.065	-0.065	0.000	0.000	0.000	0.000
84	A	96	GLY	0	0.030	0.027	34.391	0.003	0.003	0.000	0.000	0.000	0.000
85	A	97	GLY	0	-0.026	-0.021	35.329	-0.001	-0.001	0.000	0.000	0.000	0.000
86	A	98	TRP	0	0.007	-0.004	28.604	0.001	0.001	0.000	0.000	0.000	0.000
87	A	99	GLY	0	-0.029	-0.032	30.708	0.000	0.000	0.000	0.000	0.000	0.000
88	A	100	ALA	0	-0.024	-0.011	32.020	0.003	0.003	0.000	0.000	0.000	0.000
89	A	101	PHE	0	-0.041	-0.006	29.354	0.005	0.005	0.000	0.000	0.000	0.000
90	A	102	ARG	1	0.875	0.947	29.928	-0.015	-0.015	0.000	0.000	0.000	0.000
91	A	103	PHE	0	-0.031	-0.020	25.397	0.003	0.003	0.000	0.000	0.000	0.000
92	A	104	LEU	0	0.047	0.019	24.874	-0.001	-0.001	0.000	0.000	0.000	0.000
93	A	105	PHE	0	-0.059	-0.037	20.803	-0.007	-0.007	0.000	0.000	0.000	0.000
94	A	106	PHE	0	0.054	0.028	18.505	0.003	0.003	0.000	0.000	0.000	0.000
95	A	107	ASP	-1	-0.802	-0.893	19.026	-0.017	-0.017	0.000	0.000	0.000	0.000
96	A	108	PRO	0	0.007	-0.016	15.190	-0.036	-0.036	0.000	0.000	0.000	0.000
97	A	109	HIS	0	-0.027	-0.003	16.250	-0.037	-0.037	0.000	0.000	0.000	0.000
98	A	110	GLY	0	-0.003	0.018	18.851	-0.019	-0.019	0.000	0.000	0.000	0.000
99	A	111	VAL	0	-0.007	-0.001	19.688	0.001	0.001	0.000	0.000	0.000	0.000
100	A	112	LEU	0	-0.043	-0.018	22.597	0.005	0.005	0.000	0.000	0.000	0.000
101	A	113	TYR	0	-0.028	-0.043	23.544	0.019	0.019	0.000	0.000	0.000	0.000
102	A	114	GLY	0	0.036	0.007	25.793	-0.008	-0.008	0.000	0.000	0.000	0.000
103	A	115	VAL	0	-0.055	-0.016	28.401	0.005	0.005	0.000	0.000	0.000	0.000
104	A	116	THR	0	0.039	0.012	30.883	-0.002	-0.002	0.000	0.000	0.000	0.000
105	A	117	GLU	-1	-0.892	-0.939	34.038	-0.010	-0.010	0.000	0.000	0.000	0.000
106	A	118	ASP	-1	-0.762	-0.871	35.909	0.014	0.014	0.000	0.000	0.000	0.000
107	A	119	LYS	1	0.799	0.909	35.416	0.011	0.011	0.000	0.000	0.000	0.000
108	A	120	LEU	0	-0.012	-0.002	28.062	-0.003	-0.003	0.000	0.000	0.000	0.000
109	A	121	TYR	0	0.025	0.003	30.926	0.003	0.003	0.000	0.000	0.000	0.000
110	A	122	LYS	1	0.962	0.984	25.846	0.004	0.004	0.000	0.000	0.000	0.000
111	A	123	ARG	1	0.745	0.827	27.460	0.069	0.069	0.000	0.000	0.000	0.000
112	A	124	GLU	-1	-0.841	-0.912	24.958	-0.100	-0.100	0.000	0.000	0.000	0.000
113	A	125	PRO	0	0.007	0.021	23.056	0.008	0.008	0.000	0.000	0.000	0.000
114	A	126	PRO	0	0.024	0.026	26.237	0.000	0.000	0.000	0.000	0.000	0.000
115	A	127	SER	0	-0.093	-0.067	26.601	-0.020	-0.020	0.000	0.000	0.000	0.000
116	A	128	SER	0	0.050	0.022	28.502	-0.005	-0.005	0.000	0.000	0.000	0.000
117	A	129	ASP	-1	-0.916	-0.951	31.496	-0.075	-0.075	0.000	0.000	0.000	0.000
118	A	130	GLU	-1	-0.931	-0.963	33.725	-0.062	-0.062	0.000	0.000	0.000	0.000
119	A	131	ASP	-1	-0.852	-0.876	31.787	-0.066	-0.066	0.000	0.000	0.000	0.000
120	A	132	HIS	0	0.023	-0.002	33.950	-0.003	-0.003	0.000	0.000	0.000	0.000
121	A	133	TRP	0	-0.016	-0.024	28.031	0.007	0.007	0.000	0.000	0.000	0.000
122	A	134	LEU	0	0.001	-0.022	33.315	0.003	0.003	0.000	0.000	0.000	0.000
123	A	135	GLY	0	-0.042	0.003	35.341	0.004	0.004	0.000	0.000	0.000	0.000
124	A	136	SER	0	-0.021	-0.006	34.994	0.001	0.001	0.000	0.000	0.000	0.000
125	A	137	ALA	0	-0.039	0.000	32.272	-0.001	-0.001	0.000	0.000	0.000	0.000
126	A	138	ASN	0	-0.042	-0.032	30.899	0.006	0.006	0.000	0.000	0.000	0.000
127	A	139	LEU	0	-0.014	-0.010	32.581	0.001	0.001	0.000	0.000	0.000	0.000
128	A	140	LEU	0	-0.044	-0.035	28.863	0.002	0.002	0.000	0.000	0.000	0.000
129	A	141	GLY	0	0.016	0.003	33.312	0.006	0.006	0.000	0.000	0.000	0.000
130	A	142	ALA	0	-0.044	-0.030	35.233	-0.004	-0.004	0.000	0.000	0.000	0.000
131	A	143	GLU	-1	-0.961	-0.971	37.678	0.014	0.014	0.000	0.000	0.000	0.000
132	A	144	GLY	0	0.035	0.012	36.976	0.003	0.003	0.000	0.000	0.000	0.000
133	A	145	TRP	0	0.006	-0.012	29.269	0.005	0.005	0.000	0.000	0.000	0.000
134	A	146	GLY	0	-0.059	-0.038	32.247	-0.001	-0.001	0.000	0.000	0.000	0.000
135	A	147	ASP	-1	-0.939	-0.973	34.435	0.031	0.031	0.000	0.000	0.000	0.000
136	A	148	PHE	0	-0.034	-0.004	28.452	0.006	0.006	0.000	0.000	0.000	0.000
137	A	149	GLU	-1	-0.845	-0.931	28.598	0.046	0.046	0.000	0.000	0.000	0.000
138	A	150	PHE	0	-0.018	-0.018	23.018	-0.002	-0.002	0.000	0.000	0.000	0.000
139	A	151	LEU	0	0.006	-0.002	24.173	0.007	0.007	0.000	0.000	0.000	0.000
140	A	152	PHE	0	-0.027	0.001	18.593	-0.012	-0.012	0.000	0.000	0.000	0.000
141	A	153	PHE	0	0.061	0.018	18.485	0.013	0.013	0.000	0.000	0.000	0.000
142	A	154	ASP	-1	-0.788	-0.873	16.127	0.210	0.210	0.000	0.000	0.000	0.000
143	A	155	PRO	0	0.001	-0.019	11.937	-0.052	-0.052	0.000	0.000	0.000	0.000
144	A	156	GLU	-1	-0.914	-0.958	14.039	0.382	0.382	0.000	0.000	0.000	0.000
145	A	157	GLY	0	-0.026	0.002	16.906	-0.033	-0.033	0.000	0.000	0.000	0.000
146	A	158	LYS	1	0.758	0.870	19.416	-0.157	-0.157	0.000	0.000	0.000	0.000
147	A	159	LEU	0	-0.008	0.003	20.802	-0.001	-0.001	0.000	0.000	0.000	0.000
148	A	160	TYR	0	-0.069	-0.074	19.596	0.021	0.021	0.000	0.000	0.000	0.000
149	A	161	GLY	0	0.039	0.006	23.676	-0.015	-0.015	0.000	0.000	0.000	0.000
150	A	162	VAL	0	-0.076	-0.035	25.192	0.011	0.011	0.000	0.000	0.000	0.000
151	A	163	VAL	0	0.076	0.049	27.899	-0.009	-0.009	0.000	0.000	0.000	0.000
152	A	164	ASN	0	-0.027	-0.012	31.692	0.005	0.005	0.000	0.000	0.000	0.000
153	A	165	GLY	0	0.009	0.012	30.507	0.003	0.003	0.000	0.000	0.000	0.000
154	A	166	LYS	1	0.844	0.912	29.940	-0.061	-0.061	0.000	0.000	0.000	0.000
155	A	167	LEU	0	0.018	0.022	22.459	-0.007	-0.007	0.000	0.000	0.000	0.000
156	A	168	HIS	1	0.855	0.932	27.108	-0.072	-0.072	0.000	0.000	0.000	0.000
157	A	169	LYS	1	0.991	0.997	22.197	-0.210	-0.210	0.000	0.000	0.000	0.000
158	A	170	GLY	0	0.041	0.012	25.389	-0.001	-0.001	0.000	0.000	0.000	0.000
159	A	171	ASP	-1	-0.831	-0.904	25.090	0.106	0.106	0.000	0.000	0.000	0.000
160	A	172	PRO	0	0.022	0.026	24.145	-0.004	-0.004	0.000	0.000	0.000	0.000
161	A	173	PRO	0	-0.002	0.013	27.000	0.001	0.001	0.000	0.000	0.000	0.000
162	A	174	LYS	1	0.840	0.896	27.579	-0.049	-0.049	0.000	0.000	0.000	0.000
163	A	175	ASP	-1	-0.819	-0.908	31.766	0.009	0.009	0.000	0.000	0.000	0.000
164	A	176	ARG	1	0.942	0.978	34.985	-0.004	-0.004	0.000	0.000	0.000	0.000
165	A	177	HIS	0	-0.084	-0.060	37.361	0.000	0.000	0.000	0.000	0.000	0.000
166	A	178	ASP	-1	-0.832	-0.885	32.852	0.041	0.041	0.000	0.000	0.000	0.000
167	A	179	ALA	0	-0.001	-0.007	35.500	-0.001	-0.001	0.000	0.000	0.000	0.000
168	A	180	TRP	0	-0.055	-0.035	26.739	0.002	0.002	0.000	0.000	0.000	0.000
169	A	181	LEU	0	0.027	0.008	31.690	0.007	0.007	0.000	0.000	0.000	0.000
170	A	182	GLY	0	-0.003	0.005	33.523	0.006	0.006	0.000	0.000	0.000	0.000
171	A	183	SER	0	-0.013	0.004	33.075	0.001	0.001	0.000	0.000	0.000	0.000
172	A	184	SER	0	-0.092	-0.027	29.427	0.008	0.008	0.000	0.000	0.000	0.000
173	A	185	THR	0	-0.033	-0.028	27.529	0.003	0.003	0.000	0.000	0.000	0.000
174	A	186	LEU	0	-0.014	-0.002	28.220	0.002	0.002	0.000	0.000	0.000	0.000
175	A	187	PHE	0	-0.011	-0.010	21.562	0.012	0.012	0.000	0.000	0.000	0.000
176	A	188	LYS	1	0.847	0.901	27.504	-0.173	-0.173	0.000	0.000	0.000	0.000
177	A	189	GLY	0	0.029	0.014	27.866	0.007	0.007	0.000	0.000	0.000	0.000
178	A	190	GLU	-1	-0.899	-0.959	29.927	0.068	0.068	0.000	0.000	0.000	0.000
179	A	191	LEU	0	0.025	0.013	29.520	-0.006	-0.006	0.000	0.000	0.000	0.000
180	A	192	TRP	0	-0.025	-0.025	21.887	0.003	0.003	0.000	0.000	0.000	0.000
181	A	193	GLY	0	0.061	0.036	26.181	0.000	0.000	0.000	0.000	0.000	0.000
182	A	194	ASN	0	-0.065	-0.032	28.285	-0.008	-0.008	0.000	0.000	0.000	0.000
183	A	195	PHE	0	-0.067	-0.020	22.131	0.004	0.004	0.000	0.000	0.000	0.000
184	A	196	ARG	1	0.910	0.944	23.439	-0.027	-0.027	0.000	0.000	0.000	0.000
185	A	197	HIS	0	-0.022	-0.014	19.014	-0.017	-0.017	0.000	0.000	0.000	0.000
186	A	198	LEU	0	0.004	-0.007	19.229	0.021	0.021	0.000	0.000	0.000	0.000
187	A	199	PHE	0	-0.014	0.010	12.627	-0.019	-0.019	0.000	0.000	0.000	0.000
188	A	200	PHE	0	0.059	0.023	13.518	0.045	0.045	0.000	0.000	0.000	0.000
189	A	201	THR	0	-0.035	-0.021	7.963	-0.075	-0.075	0.000	0.000	0.000	0.000
190	A	202	SER	0	0.031	-0.001	6.632	-0.069	-0.069	0.000	0.000	0.000	0.000
191	A	203	ASN	0	-0.048	-0.034	3.945	-1.697	-1.446	0.001	-0.130	-0.122	0.001
192	A	204	GLY	0	0.055	0.031	8.320	0.071	0.071	0.000	0.000	0.000	0.000
193	A	205	HIS	0	-0.021	-0.016	8.991	-0.205	-0.205	0.000	0.000	0.000	0.000
194	A	206	LEU	0	-0.006	0.015	12.176	-0.080	-0.080	0.000	0.000	0.000	0.000
195	A	207	CYS	0	-0.041	-0.021	13.000	0.035	0.035	0.000	0.000	0.000	0.000
196	A	208	GLY	0	0.052	0.020	15.728	-0.033	-0.033	0.000	0.000	0.000	0.000
197	A	209	ALA	0	-0.031	-0.010	18.341	0.012	0.012	0.000	0.000	0.000	0.000
198	A	210	HIS	0	0.053	0.013	20.349	-0.018	-0.018	0.000	0.000	0.000	0.000
199	A	211	ASP	-1	-0.850	-0.921	23.106	0.046	0.046	0.000	0.000	0.000	0.000
200	A	212	SER	0	-0.032	-0.011	21.652	-0.004	-0.004	0.000	0.000	0.000	0.000
201	A	213	PHE	0	0.000	-0.005	13.350	-0.005	-0.005	0.000	0.000	0.000	0.000
202	A	214	TYR	0	-0.010	-0.002	18.318	0.014	0.014	0.000	0.000	0.000	0.000
203	A	215	LYS	1	0.803	0.868	10.469	-0.700	-0.700	0.000	0.000	0.000	0.000
204	A	216	LYS	1	0.855	0.947	15.538	-0.405	-0.405	0.000	0.000	0.000	0.000
205	A	217	SER	0	0.042	0.020	12.505	-0.003	-0.003	0.000	0.000	0.000	0.000
206	A	218	PRO	0	0.015	0.013	12.185	-0.119	-0.119	0.000	0.000	0.000	0.000
207	A	219	PRO	0	0.013	0.011	15.063	0.032	0.032	0.000	0.000	0.000	0.000
208	A	220	ILE	0	0.005	-0.005	15.138	-0.021	-0.021	0.000	0.000	0.000	0.000
209	A	221	GLY	0	-0.001	0.008	18.750	-0.026	-0.026	0.000	0.000	0.000	0.000
210	A	222	LEU	0	-0.007	-0.026	22.463	-0.004	-0.004	0.000	0.000	0.000	0.000
211	A	223	ASP	-1	-0.857	-0.908	24.164	0.164	0.164	0.000	0.000	0.000	0.000
212	A	224	TRP	0	-0.008	-0.005	23.980	0.008	0.008	0.000	0.000	0.000	0.000
213	A	225	LEU	0	0.037	0.026	18.229	0.012	0.012	0.000	0.000	0.000	0.000
214	A	226	ALA	0	-0.006	0.019	21.697	0.018	0.018	0.000	0.000	0.000	0.000
215	A	227	HIS	0	-0.005	0.006	23.063	-0.023	-0.023	0.000	0.000	0.000	0.000
216	A	228	GLU	-1	-0.819	-0.937	22.915	0.151	0.151	0.000	0.000	0.000	0.000
217	A	229	SER	0	-0.050	-0.029	22.006	0.000	0.000	0.000	0.000	0.000	0.000
218	A	230	ASN	0	-0.068	-0.040	18.652	0.049	0.049	0.000	0.000	0.000	0.000
219	A	231	MET	0	-0.007	0.023	18.048	0.011	0.011	0.000	0.000	0.000	0.000
220	A	232	VAL	0	-0.031	-0.017	14.118	0.013	0.013	0.000	0.000	0.000	0.000
221	A	233	GLY	0	-0.013	-0.015	16.098	-0.003	-0.003	0.000	0.000	0.000	0.000
222	A	234	HIS	0	-0.009	0.000	18.352	-0.007	-0.007	0.000	0.000	0.000	0.000
223	A	235	GLY	0	0.030	0.011	22.152	-0.008	-0.008	0.000	0.000	0.000	0.000
224	A	236	GLY	0	-0.003	-0.015	21.993	0.003	0.003	0.000	0.000	0.000	0.000
225	A	237	TRP	0	-0.002	-0.010	14.382	-0.011	-0.011	0.000	0.000	0.000	0.000
226	A	238	HIS	0	0.026	0.019	21.514	-0.005	-0.005	0.000	0.000	0.000	0.000
227	A	239	MET	0	-0.035	-0.009	21.354	-0.006	-0.006	0.000	0.000	0.000	0.000
228	A	240	PHE	0	0.000	-0.007	17.633	-0.015	-0.015	0.000	0.000	0.000	0.000
229	A	241	LYS	1	0.861	0.943	21.385	0.060	0.060	0.000	0.000	0.000	0.000
230	A	242	LEU	0	-0.015	-0.010	18.653	0.006	0.006	0.000	0.000	0.000	0.000
231	A	243	LEU	0	-0.019	0.001	15.742	-0.010	-0.010	0.000	0.000	0.000	0.000
232	A	244	ILE	0	0.016	0.014	14.547	0.017	0.017	0.000	0.000	0.000	0.000
233	A	245	SER	0	-0.024	-0.044	9.461	-0.017	-0.017	0.000	0.000	0.000	0.000
234	A	246	PRO	0	0.002	0.033	9.202	0.073	0.073	0.000	0.000	0.000	0.000
235	A	247	LEU	0	0.038	0.029	10.389	0.007	0.007	0.000	0.000	0.000	0.000
236	A	248	PRO	0	-0.007	-0.007	8.609	-0.143	-0.143	0.000	0.000	0.000	0.000
237	A	249	GLN	0	0.011	0.010	10.564	0.138	0.138	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:13:PHE)