FMO DATABASE

FMODB ID: VRM21

Calculation Name: 4FBD-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4FBD

Chain ID: A

ChEMBL ID:

UniProt ID:

Base Structure: X-ray

Registration Date: 2023-06-20

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	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	204
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2137619.709568
FMO2-HF: Nuclear repulsion	2058220.024456
FMO2-HF: Total energy	-79399.685111
FMO2-MP2: Total energy	-79631.211125

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:14:ARG)

Summations of interaction energy for fragment #1(A:14:ARG)

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.
-72.099	-76.392	11.452	1.72	-8.88	-0.079

Interaction energy analysis for fragmet #1(A:14:ARG)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.867 / q_NPA : 0.945

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	16	ALA	0	0.033	0.007	2.635	6.422	-0.560	-0.213	7.939	-0.744	-0.009
4	A	17	PRO	0	0.027	-0.012	5.514	0.371	0.371	0.000	0.000	0.000	0.000
5	A	18	ALA	0	0.014	0.015	8.340	1.054	1.054	0.000	0.000	0.000	0.000
6	A	19	ASP	-1	-0.911	-0.947	6.525	-26.591	-26.591	0.000	0.000	0.000	0.000
7	A	20	LEU	0	-0.049	-0.018	6.762	-0.948	-0.948	0.000	0.000	0.000	0.000
8	A	21	PRO	0	0.031	0.015	10.306	0.934	0.934	0.000	0.000	0.000	0.000
9	A	22	LEU	0	-0.015	-0.016	7.852	-0.255	-0.255	0.000	0.000	0.000	0.000
10	A	23	GLY	0	0.076	0.027	11.863	1.281	1.281	0.000	0.000	0.000	0.000
11	A	24	LEU	0	-0.053	-0.035	14.506	-1.000	-1.000	0.000	0.000	0.000	0.000
12	A	25	ASP	-1	-0.757	-0.873	17.219	-12.989	-12.989	0.000	0.000	0.000	0.000
13	A	26	PRO	0	-0.069	-0.028	19.566	0.057	0.057	0.000	0.000	0.000	0.000
14	A	27	PHE	0	-0.048	-0.015	22.983	0.429	0.429	0.000	0.000	0.000	0.000
15	A	28	CYS	0	0.004	0.014	20.382	0.234	0.234	0.000	0.000	0.000	0.000
16	A	29	TYR	0	-0.097	-0.074	20.073	0.545	0.545	0.000	0.000	0.000	0.000
17	A	40	SER	0	0.022	-0.010	20.706	0.133	0.133	0.000	0.000	0.000	0.000
18	A	41	ARG	1	0.899	0.957	23.545	11.523	11.523	0.000	0.000	0.000	0.000
19	A	42	ILE	0	0.080	0.060	20.929	-0.022	-0.022	0.000	0.000	0.000	0.000
20	A	43	SER	0	-0.050	-0.049	24.763	0.557	0.557	0.000	0.000	0.000	0.000
21	A	44	GLY	0	0.007	0.004	27.260	-0.199	-0.199	0.000	0.000	0.000	0.000
22	A	45	VAL	0	-0.007	0.024	23.563	0.053	0.053	0.000	0.000	0.000	0.000
23	A	46	THR	0	-0.032	-0.041	25.775	-0.049	-0.049	0.000	0.000	0.000	0.000
24	A	47	LYS	1	0.915	0.942	22.559	11.532	11.532	0.000	0.000	0.000	0.000
25	A	48	GLU	-1	-0.830	-0.895	21.166	-12.232	-12.232	0.000	0.000	0.000	0.000
26	A	49	GLU	-1	-0.785	-0.879	21.243	-12.110	-12.110	0.000	0.000	0.000	0.000
27	A	50	PHE	0	-0.019	-0.012	17.579	-0.622	-0.622	0.000	0.000	0.000	0.000
28	A	51	LEU	0	0.003	-0.001	15.101	-0.790	-0.790	0.000	0.000	0.000	0.000
29	A	52	GLU	-1	-0.934	-0.961	16.488	-14.625	-14.625	0.000	0.000	0.000	0.000
30	A	53	LYS	1	0.940	0.942	17.343	11.766	11.766	0.000	0.000	0.000	0.000
31	A	54	VAL	0	-0.035	-0.011	12.837	-0.783	-0.783	0.000	0.000	0.000	0.000
32	A	55	ASN	0	-0.033	-0.025	12.664	-2.650	-2.650	0.000	0.000	0.000	0.000
33	A	56	GLU	-1	-0.784	-0.827	13.428	-16.448	-16.448	0.000	0.000	0.000	0.000
34	A	57	LEU	0	-0.023	-0.022	13.743	-0.321	-0.321	0.000	0.000	0.000	0.000
35	A	58	VAL	0	-0.038	-0.026	8.000	-0.888	-0.888	0.000	0.000	0.000	0.000
36	A	59	THR	0	-0.075	-0.052	9.498	-1.130	-1.130	0.000	0.000	0.000	0.000
37	A	60	ARG	1	0.769	0.857	11.449	16.901	16.901	0.000	0.000	0.000	0.000
38	A	61	ASP	-1	-0.900	-0.942	11.668	-22.449	-22.449	0.000	0.000	0.000	0.000
39	A	62	ALA	0	0.002	-0.006	7.690	-1.913	-1.913	0.000	0.000	0.000	0.000
40	A	63	GLY	0	-0.033	-0.009	7.468	-2.739	-2.739	0.000	0.000	0.000	0.000
41	A	64	ILE	0	-0.061	-0.025	7.821	-1.032	-1.032	0.000	0.000	0.000	0.000
42	A	65	GLU	-1	-0.802	-0.884	4.568	-39.520	-39.421	-0.001	-0.009	-0.089	0.000
43	A	66	PHE	0	0.021	0.005	2.306	1.176	2.625	1.831	-1.188	-2.092	-0.003
44	A	67	PHE	0	-0.064	-0.038	1.829	-41.325	-41.107	9.814	-4.865	-5.167	-0.066
45	A	68	GLN	0	-0.023	-0.037	3.823	7.035	7.248	0.000	-0.013	-0.200	0.000
46	A	69	GLY	0	0.024	0.015	6.056	0.691	0.691	0.000	0.000	0.000	0.000
47	A	70	TYR	0	-0.002	-0.017	9.621	1.221	1.221	0.000	0.000	0.000	0.000
48	A	71	ALA	0	0.030	0.031	11.753	1.058	1.058	0.000	0.000	0.000	0.000
49	A	72	PRO	0	-0.005	-0.004	9.779	-1.448	-1.448	0.000	0.000	0.000	0.000
50	A	73	PHE	0	0.035	0.020	9.764	-1.697	-1.697	0.000	0.000	0.000	0.000
51	A	74	CYS	0	-0.027	0.009	11.020	0.295	0.295	0.000	0.000	0.000	0.000
52	A	75	ARG	1	0.914	0.963	3.525	41.427	42.137	0.021	-0.144	-0.588	-0.001
53	A	76	HIS	1	0.815	0.907	7.012	34.356	34.356	0.000	0.000	0.000	0.000
54	A	77	LEU	0	0.034	0.033	6.518	-6.189	-6.189	0.000	0.000	0.000	0.000
55	A	78	TYR	0	-0.064	-0.047	8.353	2.525	2.525	0.000	0.000	0.000	0.000
56	A	79	ILE	0	0.057	0.037	11.050	-0.733	-0.733	0.000	0.000	0.000	0.000
57	A	80	PRO	0	0.054	0.009	13.645	0.787	0.787	0.000	0.000	0.000	0.000
58	A	81	ASN	0	-0.026	-0.014	17.256	-0.047	-0.047	0.000	0.000	0.000	0.000
59	A	82	PHE	0	-0.043	-0.025	17.263	0.897	0.897	0.000	0.000	0.000	0.000
60	A	83	VAL	0	-0.011	-0.006	21.316	0.493	0.493	0.000	0.000	0.000	0.000
61	A	84	GLY	0	0.004	0.010	23.673	0.456	0.456	0.000	0.000	0.000	0.000
62	A	85	ALA	0	0.004	0.008	22.369	0.385	0.385	0.000	0.000	0.000	0.000
63	A	86	LEU	0	0.041	0.024	23.975	-0.284	-0.284	0.000	0.000	0.000	0.000
64	A	87	PRO	0	-0.022	-0.003	22.730	-0.422	-0.422	0.000	0.000	0.000	0.000
65	A	88	GLY	0	0.010	-0.002	23.540	0.474	0.474	0.000	0.000	0.000	0.000
66	A	89	SER	0	-0.068	-0.043	23.569	0.252	0.252	0.000	0.000	0.000	0.000
67	A	90	LEU	0	0.044	0.033	26.343	-0.174	-0.174	0.000	0.000	0.000	0.000
68	A	91	PRO	0	-0.001	-0.004	26.799	-0.104	-0.104	0.000	0.000	0.000	0.000
69	A	92	ILE	0	-0.035	-0.011	28.129	0.339	0.339	0.000	0.000	0.000	0.000
70	A	93	THR	0	-0.032	-0.024	30.987	-0.116	-0.116	0.000	0.000	0.000	0.000
71	A	94	ALA	0	0.030	0.003	33.705	0.125	0.125	0.000	0.000	0.000	0.000
72	A	95	ASP	-1	-0.899	-0.941	36.917	-8.131	-8.131	0.000	0.000	0.000	0.000
73	A	96	ASN	0	-0.018	-0.026	32.421	0.136	0.136	0.000	0.000	0.000	0.000
74	A	97	GLU	-1	-0.850	-0.919	34.653	-8.979	-8.979	0.000	0.000	0.000	0.000
75	A	98	HIS	0	0.002	-0.002	36.530	-0.086	-0.086	0.000	0.000	0.000	0.000
76	A	99	LEU	0	-0.024	-0.009	37.511	0.193	0.193	0.000	0.000	0.000	0.000
77	A	100	LEU	0	-0.043	-0.007	32.906	-0.061	-0.061	0.000	0.000	0.000	0.000
78	A	101	ARG	1	0.827	0.921	36.642	8.042	8.042	0.000	0.000	0.000	0.000
79	A	102	SER	0	0.035	0.005	36.347	-0.286	-0.286	0.000	0.000	0.000	0.000
80	A	103	GLY	0	-0.006	-0.008	37.078	0.308	0.308	0.000	0.000	0.000	0.000
81	A	104	TYR	0	-0.002	0.001	36.820	-0.295	-0.295	0.000	0.000	0.000	0.000
82	A	105	ILE	0	0.030	0.018	34.132	0.157	0.157	0.000	0.000	0.000	0.000
83	A	106	ALA	0	0.035	0.025	34.435	-0.177	-0.177	0.000	0.000	0.000	0.000
84	A	107	ARG	1	0.797	0.864	26.564	11.003	11.003	0.000	0.000	0.000	0.000
85	A	108	ARG	1	0.977	0.989	28.601	10.300	10.300	0.000	0.000	0.000	0.000
86	A	109	PRO	0	-0.001	0.000	34.567	0.039	0.039	0.000	0.000	0.000	0.000
87	A	110	ASN	0	-0.013	-0.017	33.783	0.142	0.142	0.000	0.000	0.000	0.000
88	A	111	GLU	-1	-0.809	-0.857	31.064	-10.329	-10.329	0.000	0.000	0.000	0.000
89	A	112	LEU	0	0.053	0.018	35.671	0.255	0.255	0.000	0.000	0.000	0.000
90	A	113	PRO	0	-0.019	0.005	35.551	-0.300	-0.300	0.000	0.000	0.000	0.000
91	A	114	VAL	0	-0.008	-0.022	31.984	0.101	0.101	0.000	0.000	0.000	0.000
92	A	115	LEU	0	-0.034	-0.003	34.896	-0.050	-0.050	0.000	0.000	0.000	0.000
93	A	116	THR	0	-0.050	-0.019	31.044	-0.447	-0.447	0.000	0.000	0.000	0.000
94	A	117	ARG	1	0.851	0.907	30.226	10.045	10.045	0.000	0.000	0.000	0.000
95	A	118	TRP	0	-0.026	-0.025	31.619	-0.404	-0.404	0.000	0.000	0.000	0.000
96	A	119	PHE	0	0.047	0.010	30.503	0.310	0.310	0.000	0.000	0.000	0.000
97	A	120	PRO	0	-0.006	0.003	34.130	-0.194	-0.194	0.000	0.000	0.000	0.000
98	A	121	MET	0	0.055	0.029	34.319	-0.259	-0.259	0.000	0.000	0.000	0.000
99	A	122	SER	0	-0.099	-0.083	36.745	-0.065	-0.065	0.000	0.000	0.000	0.000
100	A	123	TYR	0	0.057	0.032	33.811	-0.009	-0.009	0.000	0.000	0.000	0.000
101	A	124	ALA	0	0.022	-0.002	32.487	-0.119	-0.119	0.000	0.000	0.000	0.000
102	A	125	LYS	1	0.774	0.873	33.381	7.670	7.670	0.000	0.000	0.000	0.000
103	A	126	ASP	-1	-0.848	-0.894	35.670	-8.075	-8.075	0.000	0.000	0.000	0.000
104	A	127	ALA	0	-0.031	-0.017	32.829	0.007	0.007	0.000	0.000	0.000	0.000
105	A	128	LEU	0	-0.065	-0.022	27.952	-0.391	-0.391	0.000	0.000	0.000	0.000
106	A	129	MET	0	0.019	0.006	28.225	0.338	0.338	0.000	0.000	0.000	0.000
107	A	130	PRO	0	-0.031	-0.022	25.485	-0.359	-0.359	0.000	0.000	0.000	0.000
108	A	131	ALA	0	-0.021	0.011	21.071	-0.052	-0.052	0.000	0.000	0.000	0.000
109	A	132	ALA	0	0.015	0.008	19.283	-0.064	-0.064	0.000	0.000	0.000	0.000
110	A	133	PHE	0	-0.046	-0.031	15.079	-0.566	-0.566	0.000	0.000	0.000	0.000
111	A	134	LEU	0	0.009	0.000	15.820	0.969	0.969	0.000	0.000	0.000	0.000
112	A	135	ASP	-1	-0.749	-0.841	11.239	-26.860	-26.860	0.000	0.000	0.000	0.000
113	A	136	LEU	0	0.012	0.000	11.530	1.696	1.696	0.000	0.000	0.000	0.000
114	A	137	ILE	0	-0.014	-0.016	11.288	-2.462	-2.462	0.000	0.000	0.000	0.000
115	A	138	LEU	0	0.022	0.004	7.792	1.386	1.386	0.000	0.000	0.000	0.000
116	A	139	TYR	0	0.011	-0.007	11.567	-1.356	-1.356	0.000	0.000	0.000	0.000
117	A	140	SER	0	-0.031	-0.034	11.836	-0.009	-0.009	0.000	0.000	0.000	0.000
118	A	141	ARG	1	0.888	0.936	12.721	18.095	18.095	0.000	0.000	0.000	0.000
119	A	142	GLU	-1	-0.822	-0.892	14.586	-17.319	-17.319	0.000	0.000	0.000	0.000
120	A	143	GLN	0	-0.049	-0.025	16.076	0.967	0.967	0.000	0.000	0.000	0.000
121	A	144	ILE	0	0.044	0.031	15.331	0.754	0.754	0.000	0.000	0.000	0.000
122	A	145	ALA	0	0.010	0.023	18.936	0.729	0.729	0.000	0.000	0.000	0.000
123	A	146	LYS	1	0.876	0.927	19.519	15.481	15.481	0.000	0.000	0.000	0.000
124	A	147	GLU	-1	-0.861	-0.929	19.464	-14.824	-14.824	0.000	0.000	0.000	0.000
125	A	148	THR	0	-0.007	-0.014	22.370	0.502	0.502	0.000	0.000	0.000	0.000
126	A	149	ALA	0	-0.041	-0.014	24.790	0.460	0.460	0.000	0.000	0.000	0.000
127	A	150	ALA	0	-0.005	-0.011	26.137	0.442	0.442	0.000	0.000	0.000	0.000
128	A	151	GLU	-1	-0.932	-0.953	27.000	-10.406	-10.406	0.000	0.000	0.000	0.000
129	A	152	SER	0	-0.085	-0.052	28.876	0.389	0.389	0.000	0.000	0.000	0.000
130	A	153	ASN	0	-0.104	-0.051	30.899	0.271	0.271	0.000	0.000	0.000	0.000
131	A	154	THR	0	0.007	0.016	29.751	0.311	0.311	0.000	0.000	0.000	0.000
132	A	155	ALA	0	-0.004	-0.001	29.750	-0.244	-0.244	0.000	0.000	0.000	0.000
133	A	156	VAL	0	0.001	-0.007	23.407	-0.086	-0.086	0.000	0.000	0.000	0.000
134	A	157	VAL	0	-0.015	-0.003	25.826	0.158	0.158	0.000	0.000	0.000	0.000
135	A	158	ILE	0	-0.016	-0.016	19.442	-0.342	-0.342	0.000	0.000	0.000	0.000
136	A	159	ASP	-1	-0.786	-0.884	21.373	-12.464	-12.464	0.000	0.000	0.000	0.000
137	A	160	PRO	0	-0.045	-0.032	18.422	-0.619	-0.619	0.000	0.000	0.000	0.000
138	A	161	ASN	0	-0.069	-0.051	17.261	-0.738	-0.738	0.000	0.000	0.000	0.000
139	A	162	ALA	0	0.017	0.031	17.634	-0.413	-0.413	0.000	0.000	0.000	0.000
140	A	163	PRO	0	0.026	0.007	13.470	-0.493	-0.493	0.000	0.000	0.000	0.000
141	A	164	ALA	0	0.003	0.015	9.959	0.157	0.157	0.000	0.000	0.000	0.000
142	A	165	TRP	0	-0.072	-0.049	7.070	-1.585	-1.585	0.000	0.000	0.000	0.000
143	A	166	SER	0	0.008	0.003	10.879	0.788	0.788	0.000	0.000	0.000	0.000
144	A	167	ILE	0	-0.012	-0.016	13.291	-0.438	-0.438	0.000	0.000	0.000	0.000
145	A	168	ILE	0	0.021	0.011	14.508	1.037	1.037	0.000	0.000	0.000	0.000
146	A	169	ALA	0	0.017	0.009	16.219	1.009	1.009	0.000	0.000	0.000	0.000
147	A	170	VAL	0	0.022	0.019	16.086	-1.247	-1.247	0.000	0.000	0.000	0.000
148	A	171	LYS	1	0.852	0.927	16.255	17.508	17.508	0.000	0.000	0.000	0.000
149	A	172	ALA	0	0.045	0.038	17.151	-0.861	-0.861	0.000	0.000	0.000	0.000
150	A	173	GLN	0	-0.078	-0.053	14.760	0.944	0.944	0.000	0.000	0.000	0.000
151	A	174	ASN	0	0.072	0.031	18.802	-0.297	-0.297	0.000	0.000	0.000	0.000
152	A	175	GLU	-1	-0.780	-0.858	16.429	-15.296	-15.296	0.000	0.000	0.000	0.000
153	A	176	LYS	1	0.848	0.925	9.209	29.467	29.467	0.000	0.000	0.000	0.000
154	A	177	TYR	0	0.010	-0.012	11.127	-1.493	-1.493	0.000	0.000	0.000	0.000
155	A	178	SER	0	-0.006	-0.004	11.523	0.725	0.725	0.000	0.000	0.000	0.000
156	A	179	LEU	0	-0.024	-0.001	13.333	0.341	0.341	0.000	0.000	0.000	0.000
157	A	180	PRO	0	0.007	0.026	17.039	-0.139	-0.139	0.000	0.000	0.000	0.000
158	A	181	MET	0	0.041	0.022	18.394	0.970	0.970	0.000	0.000	0.000	0.000
159	A	182	ALA	0	0.052	0.041	21.093	0.136	0.136	0.000	0.000	0.000	0.000
160	A	183	PRO	0	0.047	0.009	24.639	-0.008	-0.008	0.000	0.000	0.000	0.000
161	A	184	ILE	0	0.053	0.019	25.923	-0.065	-0.065	0.000	0.000	0.000	0.000
162	A	185	THR	0	-0.009	-0.002	24.156	0.350	0.350	0.000	0.000	0.000	0.000
163	A	186	MET	0	-0.020	-0.008	20.997	-0.116	-0.116	0.000	0.000	0.000	0.000
164	A	187	LEU	0	-0.011	0.001	24.725	0.060	0.060	0.000	0.000	0.000	0.000
165	A	188	ARG	1	0.858	0.939	28.339	9.977	9.977	0.000	0.000	0.000	0.000
166	A	189	ASN	0	-0.008	-0.013	22.937	0.379	0.379	0.000	0.000	0.000	0.000
167	A	190	THR	0	-0.080	-0.052	26.477	-0.046	-0.046	0.000	0.000	0.000	0.000
168	A	191	LEU	0	0.006	0.008	28.265	0.197	0.197	0.000	0.000	0.000	0.000
169	A	192	ILE	0	0.031	0.007	30.007	-0.025	-0.025	0.000	0.000	0.000	0.000
170	A	193	GLU	-1	-0.988	-0.980	31.919	-8.625	-8.625	0.000	0.000	0.000	0.000
171	A	194	GLU	-1	-0.802	-0.888	32.738	-9.014	-9.014	0.000	0.000	0.000	0.000
172	A	195	GLY	0	-0.004	-0.013	29.435	-0.221	-0.221	0.000	0.000	0.000	0.000
173	A	196	GLY	0	0.014	-0.005	27.111	0.111	0.111	0.000	0.000	0.000	0.000
174	A	197	SER	0	-0.059	-0.019	22.471	0.202	0.202	0.000	0.000	0.000	0.000
175	A	198	GLY	0	0.009	0.013	25.579	0.008	0.008	0.000	0.000	0.000	0.000
176	A	199	VAL	0	-0.058	-0.017	22.458	0.200	0.200	0.000	0.000	0.000	0.000
177	A	200	ALA	0	0.014	0.001	25.772	0.192	0.192	0.000	0.000	0.000	0.000
178	A	201	LEU	0	-0.006	-0.009	24.370	-0.494	-0.494	0.000	0.000	0.000	0.000
179	A	202	ASP	-1	-0.799	-0.895	18.666	-15.189	-15.189	0.000	0.000	0.000	0.000
180	A	203	ARG	1	0.975	0.959	22.283	10.644	10.644	0.000	0.000	0.000	0.000
181	A	204	GLU	-1	-0.822	-0.884	19.866	-12.619	-12.619	0.000	0.000	0.000	0.000
182	A	205	ALA	0	0.041	0.021	18.006	-0.048	-0.048	0.000	0.000	0.000	0.000
183	A	206	TYR	0	-0.022	-0.013	19.521	0.151	0.151	0.000	0.000	0.000	0.000
184	A	207	LYS	1	0.819	0.888	23.141	12.663	12.663	0.000	0.000	0.000	0.000
185	A	208	ALA	0	0.017	0.016	18.666	0.248	0.248	0.000	0.000	0.000	0.000
186	A	209	SER	0	-0.011	-0.028	20.778	0.231	0.231	0.000	0.000	0.000	0.000
187	A	210	VAL	0	0.006	-0.009	22.047	0.342	0.342	0.000	0.000	0.000	0.000
188	A	211	ALA	0	-0.050	-0.026	22.519	0.434	0.434	0.000	0.000	0.000	0.000
189	A	212	TYR	0	-0.018	-0.030	19.883	0.349	0.349	0.000	0.000	0.000	0.000
190	A	213	TRP	0	-0.032	-0.032	22.154	0.541	0.541	0.000	0.000	0.000	0.000
191	A	214	LYS	1	0.929	0.973	26.053	11.189	11.189	0.000	0.000	0.000	0.000
192	A	215	THR	0	0.005	0.006	25.231	0.213	0.213	0.000	0.000	0.000	0.000
193	A	216	HIS	1	0.834	0.925	22.305	13.050	13.050	0.000	0.000	0.000	0.000
194	A	217	ALA	0	0.017	0.018	26.929	0.116	0.116	0.000	0.000	0.000	0.000
195	A	218	ILE	0	0.016	0.003	26.333	-0.237	-0.237	0.000	0.000	0.000	0.000
196	A	219	VAL	0	0.019	0.018	28.531	0.355	0.355	0.000	0.000	0.000	0.000
197	A	220	MET	0	-0.047	-0.027	30.791	-0.095	-0.095	0.000	0.000	0.000	0.000
198	A	221	ASP	-1	-0.893	-0.943	33.577	-8.130	-8.130	0.000	0.000	0.000	0.000
199	A	222	LYS	1	0.827	0.909	36.762	7.877	7.877	0.000	0.000	0.000	0.000
200	A	223	GLU	-1	-0.740	-0.840	39.055	-7.975	-7.975	0.000	0.000	0.000	0.000
201	A	224	SER	0	-0.006	-0.007	41.411	0.060	0.060	0.000	0.000	0.000	0.000
202	A	225	SER	0	-0.007	-0.006	40.148	0.011	0.011	0.000	0.000	0.000	0.000
203	A	226	LEU	0	-0.004	0.010	41.654	-0.017	-0.017	0.000	0.000	0.000	0.000
204	A	227	GLU	-1	-0.942	-0.963	43.406	-7.314	-7.314	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:14:ARG)