FMO DATABASE

FMODB ID: 85Q7Y

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

Total energy (hartree)

FMO2-HF: Electronic energy	-3022521.870593
FMO2-HF: Nuclear repulsion	2931113.254271
FMO2-HF: Total energy	-91408.616322
FMO2-MP2: Total energy	-91681.887768

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.
-5.928	-2.243	0.347	-1.523	-2.51	0.002

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 : -0.014 / 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	15	TYR	0	0.015	-0.011	3.019	-3.317	-0.404	0.312	-1.082	-2.143	-0.002
4	A	16	ILE	0	0.022	0.039	6.382	0.257	0.257	0.000	0.000	0.000	0.000
5	A	17	PHE	0	0.016	-0.015	8.876	-0.157	-0.157	0.000	0.000	0.000	0.000
6	A	18	ALA	0	0.015	0.010	12.538	0.064	0.064	0.000	0.000	0.000	0.000
7	A	19	VAL	0	0.021	0.023	15.956	-0.021	-0.021	0.000	0.000	0.000	0.000
8	A	20	SER	0	-0.032	-0.048	19.341	0.018	0.018	0.000	0.000	0.000	0.000
9	A	21	TYR	0	0.042	0.006	21.790	-0.004	-0.004	0.000	0.000	0.000	0.000
10	A	22	ASP	-1	-0.871	-0.900	24.158	-0.048	-0.048	0.000	0.000	0.000	0.000
11	A	23	GLY	0	-0.040	-0.018	24.482	-0.003	-0.003	0.000	0.000	0.000	0.000
12	A	24	GLU	-1	-0.870	-0.916	20.126	-0.117	-0.117	0.000	0.000	0.000	0.000
13	A	25	LEU	0	-0.010	-0.002	15.375	0.009	0.009	0.000	0.000	0.000	0.000
14	A	26	PHE	0	-0.001	-0.006	14.182	-0.023	-0.023	0.000	0.000	0.000	0.000
15	A	27	LYS	1	0.929	0.985	6.117	1.311	1.311	0.000	0.000	0.000	0.000
16	A	28	GLY	0	0.049	0.015	8.575	0.038	0.038	0.000	0.000	0.000	0.000
17	A	29	SER	0	0.018	0.011	5.589	-0.262	-0.262	0.000	0.000	0.000	0.000
18	A	30	PRO	0	0.005	0.006	5.724	-0.001	-0.001	0.000	0.000	0.000	0.000
19	A	31	PRO	0	-0.024	0.017	8.651	0.018	0.018	0.000	0.000	0.000	0.000
20	A	32	GLU	-1	-0.782	-0.892	9.482	1.065	1.065	0.000	0.000	0.000	0.000
21	A	33	SER	0	-0.063	-0.049	12.730	-0.026	-0.026	0.000	0.000	0.000	0.000
22	A	34	ALA	0	0.033	0.038	15.785	-0.032	-0.032	0.000	0.000	0.000	0.000
23	A	35	GLN	0	0.016	-0.002	19.114	-0.016	-0.016	0.000	0.000	0.000	0.000
24	A	36	ALA	0	-0.020	0.002	15.195	-0.020	-0.020	0.000	0.000	0.000	0.000
25	A	37	SER	0	0.017	0.013	17.252	0.001	0.001	0.000	0.000	0.000	0.000
26	A	38	TRP	0	0.052	0.022	10.604	-0.022	-0.022	0.000	0.000	0.000	0.000
27	A	39	LEU	0	0.054	0.029	13.800	-0.026	-0.026	0.000	0.000	0.000	0.000
28	A	40	THR	0	-0.066	-0.042	15.553	-0.023	-0.023	0.000	0.000	0.000	0.000
29	A	41	SER	0	-0.106	-0.055	10.496	0.009	0.009	0.000	0.000	0.000	0.000
30	A	42	ALA	0	-0.022	0.003	10.288	-0.041	-0.041	0.000	0.000	0.000	0.000
31	A	43	THR	0	-0.033	-0.024	10.439	0.033	0.033	0.000	0.000	0.000	0.000
32	A	44	ARG	1	0.901	0.940	13.196	0.093	0.093	0.000	0.000	0.000	0.000
33	A	45	ILE	0	-0.025	-0.007	11.857	-0.001	-0.001	0.000	0.000	0.000	0.000
34	A	46	GLY	0	0.040	0.019	15.189	-0.003	-0.003	0.000	0.000	0.000	0.000
35	A	47	THR	0	-0.052	-0.042	18.650	0.015	0.015	0.000	0.000	0.000	0.000
36	A	48	LYS	1	0.892	0.925	21.821	0.112	0.112	0.000	0.000	0.000	0.000
37	A	49	GLY	0	0.039	0.022	24.404	-0.009	-0.009	0.000	0.000	0.000	0.000
38	A	50	TRP	0	0.025	-0.001	19.894	-0.001	-0.001	0.000	0.000	0.000	0.000
39	A	51	ALA	0	0.000	0.010	22.882	0.001	0.001	0.000	0.000	0.000	0.000
40	A	52	ASN	0	-0.033	-0.025	24.930	0.011	0.011	0.000	0.000	0.000	0.000
41	A	53	PHE	0	-0.010	0.012	23.052	0.003	0.003	0.000	0.000	0.000	0.000
42	A	54	SER	0	-0.055	-0.039	25.815	0.005	0.005	0.000	0.000	0.000	0.000
43	A	55	HIS	0	0.020	0.023	24.288	0.000	0.000	0.000	0.000	0.000	0.000
44	A	56	LEU	0	-0.024	-0.015	18.663	-0.012	-0.012	0.000	0.000	0.000	0.000
45	A	57	LEU	0	-0.013	-0.004	17.941	0.014	0.014	0.000	0.000	0.000	0.000
46	A	58	PHE	0	0.011	-0.002	12.993	-0.034	-0.034	0.000	0.000	0.000	0.000
47	A	59	ASN	0	0.016	0.026	15.842	0.036	0.036	0.000	0.000	0.000	0.000
48	A	60	PRO	0	-0.006	-0.001	12.963	-0.076	-0.076	0.000	0.000	0.000	0.000
49	A	61	ASP	-1	-0.878	-0.922	12.716	-0.355	-0.355	0.000	0.000	0.000	0.000
50	A	62	GLY	0	-0.025	-0.009	12.096	-0.081	-0.081	0.000	0.000	0.000	0.000
51	A	63	THR	0	-0.119	-0.070	12.867	-0.023	-0.023	0.000	0.000	0.000	0.000
52	A	64	LEU	0	-0.071	-0.026	15.875	0.015	0.015	0.000	0.000	0.000	0.000
53	A	65	TYR	0	0.072	0.010	17.299	0.026	0.026	0.000	0.000	0.000	0.000
54	A	66	GLY	0	-0.005	-0.010	20.509	0.000	0.000	0.000	0.000	0.000	0.000
55	A	67	VAL	0	-0.013	0.006	23.078	0.000	0.000	0.000	0.000	0.000	0.000
56	A	68	VAL	0	0.024	-0.004	26.673	0.002	0.002	0.000	0.000	0.000	0.000
57	A	69	ASN	0	-0.022	-0.015	28.918	0.002	0.002	0.000	0.000	0.000	0.000
58	A	70	ASP	-1	-0.800	-0.889	32.158	-0.037	-0.037	0.000	0.000	0.000	0.000
59	A	71	LYS	1	0.804	0.903	31.264	0.061	0.061	0.000	0.000	0.000	0.000
60	A	72	PHE	0	-0.013	-0.014	24.217	-0.005	-0.005	0.000	0.000	0.000	0.000
61	A	73	TYR	0	0.045	0.014	25.051	0.002	0.002	0.000	0.000	0.000	0.000
62	A	74	LYS	1	0.877	0.939	21.477	0.139	0.139	0.000	0.000	0.000	0.000
63	A	75	GLY	0	0.050	0.028	20.298	0.013	0.013	0.000	0.000	0.000	0.000
64	A	76	PRO	0	0.053	0.032	16.613	-0.026	-0.026	0.000	0.000	0.000	0.000
65	A	77	THR	0	0.040	0.019	11.404	0.005	0.005	0.000	0.000	0.000	0.000
66	A	78	PRO	0	-0.020	0.009	14.633	-0.005	-0.005	0.000	0.000	0.000	0.000
67	A	79	HIS	0	-0.026	-0.035	12.722	-0.090	-0.090	0.000	0.000	0.000	0.000
68	A	80	ARG	1	0.827	0.907	15.957	0.236	0.236	0.000	0.000	0.000	0.000
69	A	81	THR	0	0.045	0.035	18.449	0.011	0.011	0.000	0.000	0.000	0.000
70	A	82	SER	0	-0.003	-0.022	20.782	-0.003	-0.003	0.000	0.000	0.000	0.000
71	A	83	ALA	0	0.042	0.021	23.267	-0.010	-0.010	0.000	0.000	0.000	0.000
72	A	84	GLU	-1	-0.769	-0.860	24.180	-0.109	-0.109	0.000	0.000	0.000	0.000
73	A	85	GLU	-1	-0.884	-0.930	24.654	-0.140	-0.140	0.000	0.000	0.000	0.000
74	A	86	TRP	0	-0.051	-0.036	18.821	0.009	0.009	0.000	0.000	0.000	0.000
75	A	87	ILE	0	-0.036	-0.028	23.381	-0.001	-0.001	0.000	0.000	0.000	0.000
76	A	88	ALA	0	-0.047	-0.013	26.309	0.005	0.005	0.000	0.000	0.000	0.000
77	A	89	GLN	0	-0.085	-0.045	24.342	-0.010	-0.010	0.000	0.000	0.000	0.000
78	A	90	ALA	0	-0.059	-0.003	23.570	-0.011	-0.011	0.000	0.000	0.000	0.000
79	A	91	THR	0	-0.032	-0.019	24.686	0.012	0.012	0.000	0.000	0.000	0.000
80	A	92	LEU	0	-0.012	-0.005	26.527	-0.003	-0.003	0.000	0.000	0.000	0.000
81	A	93	ILE	0	-0.049	-0.032	25.034	-0.001	-0.001	0.000	0.000	0.000	0.000
82	A	94	GLY	0	0.057	0.017	29.262	0.006	0.006	0.000	0.000	0.000	0.000
83	A	95	ASP	-1	-0.830	-0.898	31.797	-0.062	-0.062	0.000	0.000	0.000	0.000
84	A	96	GLY	0	0.044	0.040	34.594	0.003	0.003	0.000	0.000	0.000	0.000
85	A	97	GLY	0	-0.031	-0.026	35.262	0.000	0.000	0.000	0.000	0.000	0.000
86	A	98	TRP	0	0.024	-0.003	28.616	0.002	0.002	0.000	0.000	0.000	0.000
87	A	99	GLY	0	-0.024	-0.023	30.446	-0.001	-0.001	0.000	0.000	0.000	0.000
88	A	100	ALA	0	-0.046	-0.021	31.904	0.004	0.004	0.000	0.000	0.000	0.000
89	A	101	PHE	0	-0.026	-0.003	29.369	0.006	0.006	0.000	0.000	0.000	0.000
90	A	102	ARG	1	0.836	0.925	29.764	-0.033	-0.033	0.000	0.000	0.000	0.000
91	A	103	PHE	0	-0.007	-0.012	25.123	0.004	0.004	0.000	0.000	0.000	0.000
92	A	104	LEU	0	0.028	0.015	24.803	-0.002	-0.002	0.000	0.000	0.000	0.000
93	A	105	PHE	0	-0.033	-0.016	20.792	-0.004	-0.004	0.000	0.000	0.000	0.000
94	A	106	PHE	0	0.063	0.025	18.248	-0.009	-0.009	0.000	0.000	0.000	0.000
95	A	107	ASP	-1	-0.767	-0.863	18.941	0.029	0.029	0.000	0.000	0.000	0.000
96	A	108	PRO	0	0.012	-0.015	14.786	-0.038	-0.038	0.000	0.000	0.000	0.000
97	A	109	HIS	0	0.010	0.017	15.852	-0.041	-0.041	0.000	0.000	0.000	0.000
98	A	110	GLY	0	-0.002	0.016	18.568	-0.030	-0.030	0.000	0.000	0.000	0.000
99	A	111	VAL	0	-0.018	-0.005	19.212	-0.007	-0.007	0.000	0.000	0.000	0.000
100	A	112	LEU	0	-0.030	-0.013	22.269	0.007	0.007	0.000	0.000	0.000	0.000
101	A	113	TYR	0	-0.028	-0.057	22.721	0.017	0.017	0.000	0.000	0.000	0.000
102	A	114	GLY	0	0.027	0.003	25.739	-0.009	-0.009	0.000	0.000	0.000	0.000
103	A	115	VAL	0	-0.048	-0.011	28.299	0.005	0.005	0.000	0.000	0.000	0.000
104	A	116	THR	0	0.048	0.009	30.681	-0.003	-0.003	0.000	0.000	0.000	0.000
105	A	117	GLU	-1	-0.860	-0.910	33.901	-0.001	-0.001	0.000	0.000	0.000	0.000
106	A	118	ASP	-1	-0.795	-0.895	35.900	0.027	0.027	0.000	0.000	0.000	0.000
107	A	119	LYS	1	0.800	0.913	35.421	0.001	0.001	0.000	0.000	0.000	0.000
108	A	120	LEU	0	-0.024	-0.017	27.949	-0.001	-0.001	0.000	0.000	0.000	0.000
109	A	121	TYR	0	0.002	-0.007	30.640	0.001	0.001	0.000	0.000	0.000	0.000
110	A	122	LYS	1	0.924	0.966	24.324	-0.016	-0.016	0.000	0.000	0.000	0.000
111	A	123	ARG	1	0.727	0.826	27.404	0.055	0.055	0.000	0.000	0.000	0.000
112	A	124	GLU	-1	-0.814	-0.908	25.227	-0.070	-0.070	0.000	0.000	0.000	0.000
113	A	125	PRO	0	-0.003	0.005	22.613	0.006	0.006	0.000	0.000	0.000	0.000
114	A	126	PRO	0	0.009	0.027	25.814	-0.003	-0.003	0.000	0.000	0.000	0.000
115	A	127	SER	0	-0.049	-0.052	26.676	-0.020	-0.020	0.000	0.000	0.000	0.000
116	A	128	SER	0	-0.010	-0.008	28.450	-0.005	-0.005	0.000	0.000	0.000	0.000
117	A	129	ASP	-1	-0.925	-0.966	31.562	-0.070	-0.070	0.000	0.000	0.000	0.000
118	A	130	GLU	-1	-0.884	-0.919	33.598	-0.061	-0.061	0.000	0.000	0.000	0.000
119	A	131	ASP	-1	-0.834	-0.872	31.246	-0.057	-0.057	0.000	0.000	0.000	0.000
120	A	132	HIS	0	0.049	0.021	33.551	-0.001	-0.001	0.000	0.000	0.000	0.000
121	A	133	TRP	0	-0.038	-0.035	27.610	0.008	0.008	0.000	0.000	0.000	0.000
122	A	134	LEU	0	0.017	-0.006	33.070	0.004	0.004	0.000	0.000	0.000	0.000
123	A	135	GLY	0	-0.054	-0.007	35.033	0.004	0.004	0.000	0.000	0.000	0.000
124	A	136	SER	0	-0.040	-0.016	34.646	-0.001	-0.001	0.000	0.000	0.000	0.000
125	A	137	ALA	0	-0.029	0.003	31.910	-0.001	-0.001	0.000	0.000	0.000	0.000
126	A	138	ASN	0	-0.043	-0.032	30.592	0.005	0.005	0.000	0.000	0.000	0.000
127	A	139	LEU	0	0.001	-0.007	32.258	0.002	0.002	0.000	0.000	0.000	0.000
128	A	140	LEU	0	-0.022	-0.013	28.343	0.002	0.002	0.000	0.000	0.000	0.000
129	A	141	GLY	0	0.006	-0.001	32.767	0.007	0.007	0.000	0.000	0.000	0.000
130	A	142	ALA	0	-0.031	-0.019	34.869	-0.004	-0.004	0.000	0.000	0.000	0.000
131	A	143	GLU	-1	-0.828	-0.902	37.326	0.023	0.023	0.000	0.000	0.000	0.000
132	A	144	GLY	0	-0.011	-0.012	36.736	0.004	0.004	0.000	0.000	0.000	0.000
133	A	145	TRP	0	0.001	-0.013	28.995	0.007	0.007	0.000	0.000	0.000	0.000
134	A	146	GLY	0	-0.026	-0.022	32.233	-0.001	-0.001	0.000	0.000	0.000	0.000
135	A	147	ASP	-1	-0.910	-0.956	34.453	0.049	0.049	0.000	0.000	0.000	0.000
136	A	148	PHE	0	-0.012	-0.006	28.215	0.004	0.004	0.000	0.000	0.000	0.000
137	A	149	GLU	-1	-0.820	-0.904	28.603	0.067	0.067	0.000	0.000	0.000	0.000
138	A	150	PHE	0	-0.019	-0.017	22.865	-0.001	-0.001	0.000	0.000	0.000	0.000
139	A	151	LEU	0	-0.002	-0.003	24.201	0.007	0.007	0.000	0.000	0.000	0.000
140	A	152	PHE	0	-0.033	-0.008	18.549	-0.011	-0.011	0.000	0.000	0.000	0.000
141	A	153	PHE	0	0.057	0.015	17.944	0.000	0.000	0.000	0.000	0.000	0.000
142	A	154	ASP	-1	-0.785	-0.862	15.522	0.304	0.304	0.000	0.000	0.000	0.000
143	A	155	PRO	0	-0.008	-0.031	11.277	-0.064	-0.064	0.000	0.000	0.000	0.000
144	A	156	GLU	-1	-0.916	-0.955	13.599	0.518	0.518	0.000	0.000	0.000	0.000
145	A	157	GLY	0	-0.012	0.011	16.521	-0.044	-0.044	0.000	0.000	0.000	0.000
146	A	158	LYS	1	0.753	0.861	19.024	-0.210	-0.210	0.000	0.000	0.000	0.000
147	A	159	LEU	0	0.007	0.011	20.483	0.005	0.005	0.000	0.000	0.000	0.000
148	A	160	TYR	0	-0.064	-0.076	19.085	0.022	0.022	0.000	0.000	0.000	0.000
149	A	161	GLY	0	0.050	0.013	23.463	-0.017	-0.017	0.000	0.000	0.000	0.000
150	A	162	VAL	0	-0.082	-0.026	25.194	0.011	0.011	0.000	0.000	0.000	0.000
151	A	163	VAL	0	0.073	0.043	27.908	-0.009	-0.009	0.000	0.000	0.000	0.000
152	A	164	ASN	0	-0.033	-0.011	31.729	0.005	0.005	0.000	0.000	0.000	0.000
153	A	165	GLY	0	0.033	0.020	30.887	0.002	0.002	0.000	0.000	0.000	0.000
154	A	166	LYS	1	0.802	0.884	29.874	-0.072	-0.072	0.000	0.000	0.000	0.000
155	A	167	LEU	0	-0.007	0.012	22.432	-0.007	-0.007	0.000	0.000	0.000	0.000
156	A	168	HIS	1	0.864	0.930	27.024	-0.099	-0.099	0.000	0.000	0.000	0.000
157	A	169	LYS	1	0.922	0.965	21.764	-0.258	-0.258	0.000	0.000	0.000	0.000
158	A	170	GLY	0	0.037	0.011	24.914	-0.004	-0.004	0.000	0.000	0.000	0.000
159	A	171	ASP	-1	-0.813	-0.890	24.661	0.141	0.141	0.000	0.000	0.000	0.000
160	A	172	PRO	0	0.025	0.029	23.821	-0.007	-0.007	0.000	0.000	0.000	0.000
161	A	173	PRO	0	-0.021	0.010	26.585	-0.001	-0.001	0.000	0.000	0.000	0.000
162	A	174	LYS	1	0.810	0.868	28.360	-0.072	-0.072	0.000	0.000	0.000	0.000
163	A	175	ASP	-1	-0.837	-0.914	31.507	0.022	0.022	0.000	0.000	0.000	0.000
164	A	176	ARG	1	0.819	0.907	34.674	-0.018	-0.018	0.000	0.000	0.000	0.000
165	A	177	HIS	0	-0.068	-0.043	37.059	-0.001	-0.001	0.000	0.000	0.000	0.000
166	A	178	ASP	-1	-0.820	-0.887	32.126	0.064	0.064	0.000	0.000	0.000	0.000
167	A	179	ALA	0	0.061	0.038	34.443	0.001	0.001	0.000	0.000	0.000	0.000
168	A	180	TRP	0	-0.063	-0.047	26.184	0.001	0.001	0.000	0.000	0.000	0.000
169	A	181	LEU	0	0.022	0.005	31.690	0.007	0.007	0.000	0.000	0.000	0.000
170	A	182	GLY	0	-0.026	-0.006	33.110	0.006	0.006	0.000	0.000	0.000	0.000
171	A	183	SER	0	-0.032	-0.018	32.675	-0.001	-0.001	0.000	0.000	0.000	0.000
172	A	184	SER	0	-0.079	-0.011	28.990	0.009	0.009	0.000	0.000	0.000	0.000
173	A	185	THR	0	-0.021	-0.019	27.075	0.002	0.002	0.000	0.000	0.000	0.000
174	A	186	LEU	0	-0.010	-0.004	28.275	0.001	0.001	0.000	0.000	0.000	0.000
175	A	187	PHE	0	0.002	-0.006	21.654	0.016	0.016	0.000	0.000	0.000	0.000
176	A	188	LYS	1	0.844	0.899	27.614	-0.200	-0.200	0.000	0.000	0.000	0.000
177	A	189	GLY	0	0.027	0.012	28.090	0.007	0.007	0.000	0.000	0.000	0.000
178	A	190	GLU	-1	-0.905	-0.959	30.238	0.086	0.086	0.000	0.000	0.000	0.000
179	A	191	LEU	0	0.035	0.023	29.465	-0.008	-0.008	0.000	0.000	0.000	0.000
180	A	192	TRP	0	-0.025	-0.024	21.927	0.008	0.008	0.000	0.000	0.000	0.000
181	A	193	GLY	0	0.055	0.035	25.908	0.002	0.002	0.000	0.000	0.000	0.000
182	A	194	ASN	0	-0.052	-0.031	28.113	-0.007	-0.007	0.000	0.000	0.000	0.000
183	A	195	PHE	0	-0.069	-0.025	22.026	0.004	0.004	0.000	0.000	0.000	0.000
184	A	196	ARG	1	0.894	0.933	23.137	-0.032	-0.032	0.000	0.000	0.000	0.000
185	A	197	HIS	0	-0.004	-0.001	18.915	-0.017	-0.017	0.000	0.000	0.000	0.000
186	A	198	LEU	0	-0.021	-0.009	19.227	0.024	0.024	0.000	0.000	0.000	0.000
187	A	199	PHE	0	-0.013	0.003	12.326	-0.022	-0.022	0.000	0.000	0.000	0.000
188	A	200	PHE	0	0.059	0.024	13.386	0.052	0.052	0.000	0.000	0.000	0.000
189	A	201	THR	0	-0.023	-0.022	7.938	-0.149	-0.149	0.000	0.000	0.000	0.000
190	A	202	SER	0	0.000	-0.019	6.243	-0.042	-0.042	0.000	0.000	0.000	0.000
191	A	203	ASN	0	-0.023	-0.015	3.413	-2.764	-1.992	0.035	-0.441	-0.367	0.004
192	A	204	GLY	0	0.064	0.032	7.742	-0.024	-0.024	0.000	0.000	0.000	0.000
193	A	205	HIS	0	-0.018	-0.016	9.110	-0.328	-0.328	0.000	0.000	0.000	0.000
194	A	206	LEU	0	0.014	0.031	12.074	-0.087	-0.087	0.000	0.000	0.000	0.000
195	A	207	CYS	0	-0.053	-0.029	12.739	0.039	0.039	0.000	0.000	0.000	0.000
196	A	208	GLY	0	0.058	0.019	15.482	-0.039	-0.039	0.000	0.000	0.000	0.000
197	A	209	ALA	0	-0.021	-0.003	18.072	0.009	0.009	0.000	0.000	0.000	0.000
198	A	210	HIS	0	0.048	0.010	20.113	-0.020	-0.020	0.000	0.000	0.000	0.000
199	A	211	ASP	-1	-0.846	-0.916	23.001	0.044	0.044	0.000	0.000	0.000	0.000
200	A	212	SER	0	-0.060	-0.026	21.503	-0.010	-0.010	0.000	0.000	0.000	0.000
201	A	213	PHE	0	-0.003	-0.008	13.289	-0.001	-0.001	0.000	0.000	0.000	0.000
202	A	214	TYR	0	-0.033	-0.040	18.335	0.013	0.013	0.000	0.000	0.000	0.000
203	A	215	LYS	1	0.775	0.860	10.661	-0.841	-0.841	0.000	0.000	0.000	0.000
204	A	216	LYS	1	0.850	0.931	15.589	-0.500	-0.500	0.000	0.000	0.000	0.000
205	A	217	SER	0	0.054	0.026	12.819	0.004	0.004	0.000	0.000	0.000	0.000
206	A	218	PRO	0	0.016	0.019	11.735	-0.154	-0.154	0.000	0.000	0.000	0.000
207	A	219	PRO	0	0.006	0.012	14.767	0.027	0.027	0.000	0.000	0.000	0.000
208	A	220	ILE	0	0.005	-0.009	15.381	-0.036	-0.036	0.000	0.000	0.000	0.000
209	A	221	GLY	0	0.013	0.017	18.762	-0.031	-0.031	0.000	0.000	0.000	0.000
210	A	222	LEU	0	-0.007	-0.024	22.490	-0.002	-0.002	0.000	0.000	0.000	0.000
211	A	223	ASP	-1	-0.807	-0.900	24.090	0.188	0.188	0.000	0.000	0.000	0.000
212	A	224	TRP	0	-0.019	-0.001	23.973	0.012	0.012	0.000	0.000	0.000	0.000
213	A	225	LEU	0	0.028	0.024	18.059	0.010	0.010	0.000	0.000	0.000	0.000
214	A	226	ALA	0	0.014	0.009	21.483	0.020	0.020	0.000	0.000	0.000	0.000
215	A	227	HIS	0	0.006	0.017	23.464	-0.029	-0.029	0.000	0.000	0.000	0.000
216	A	228	GLU	-1	-0.811	-0.908	22.939	0.169	0.169	0.000	0.000	0.000	0.000
217	A	229	SER	0	-0.079	-0.044	22.229	-0.004	-0.004	0.000	0.000	0.000	0.000
218	A	230	ASN	0	-0.041	-0.019	18.866	0.044	0.044	0.000	0.000	0.000	0.000
219	A	231	MET	0	-0.025	0.014	18.172	0.018	0.018	0.000	0.000	0.000	0.000
220	A	232	VAL	0	-0.042	-0.022	14.177	0.007	0.007	0.000	0.000	0.000	0.000
221	A	233	GLY	0	0.003	-0.012	15.907	-0.007	-0.007	0.000	0.000	0.000	0.000
222	A	234	HIS	0	-0.004	0.001	18.117	0.000	0.000	0.000	0.000	0.000	0.000
223	A	235	GLY	0	0.051	0.027	21.948	-0.011	-0.011	0.000	0.000	0.000	0.000
224	A	236	GLY	0	-0.007	-0.013	21.759	0.002	0.002	0.000	0.000	0.000	0.000
225	A	237	TRP	0	0.001	-0.015	14.083	-0.012	-0.012	0.000	0.000	0.000	0.000
226	A	238	HIS	0	0.053	0.027	21.130	-0.003	-0.003	0.000	0.000	0.000	0.000
227	A	239	MET	0	-0.059	-0.012	21.830	-0.006	-0.006	0.000	0.000	0.000	0.000
228	A	240	PHE	0	0.005	-0.006	18.137	-0.017	-0.017	0.000	0.000	0.000	0.000
229	A	241	LYS	1	0.858	0.935	21.664	0.063	0.063	0.000	0.000	0.000	0.000
230	A	242	LEU	0	-0.012	-0.006	18.688	0.009	0.009	0.000	0.000	0.000	0.000
231	A	243	LEU	0	-0.031	-0.006	15.581	-0.019	-0.019	0.000	0.000	0.000	0.000
232	A	244	ILE	0	0.021	0.019	14.406	0.025	0.025	0.000	0.000	0.000	0.000
233	A	245	SER	0	-0.027	-0.046	8.914	0.015	0.015	0.000	0.000	0.000	0.000
234	A	246	PRO	0	-0.009	0.024	8.689	0.070	0.070	0.000	0.000	0.000	0.000
235	A	247	LEU	0	0.057	0.034	9.947	0.077	0.077	0.000	0.000	0.000	0.000
236	A	248	PRO	0	-0.026	-0.011	8.527	-0.160	-0.160	0.000	0.000	0.000	0.000
237	A	249	GLN	0	-0.021	-0.007	10.338	0.104	0.104	0.000	0.000	0.000	0.000

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