FMO DATABASE

FMODB ID: YV6Q2

Calculation Name: 1VL5-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1VL5

Chain ID: A

ChEMBL ID:

UniProt ID: Q9KAF6

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	230
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2931342.297697
FMO2-HF: Nuclear repulsion	2838608.98383
FMO2-HF: Total energy	-92733.313867
FMO2-MP2: Total energy	-93004.314736

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:28:GLY)

Summations of interaction energy for fragment #1(A:28:GLY)

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.
-3.097	-0.622	0.219	-0.973	-1.72	0

Interaction energy analysis for fragmet #1(A:28:GLY)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.042 / q_NPA : 0.007

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	30	ASP	-1	-0.863	-0.952	3.782	-4.327	-2.975	0.009	-0.516	-0.846	0.001
4	A	31	LEU	0	0.025	-0.002	5.048	0.534	0.568	-0.001	-0.008	-0.024	0.000
5	A	32	ALA	0	0.037	0.027	6.592	0.359	0.359	0.000	0.000	0.000	0.000
6	A	33	LYS	1	0.905	0.962	4.548	1.350	1.426	-0.001	-0.017	-0.058	0.000
7	A	34	LEU	0	-0.002	-0.005	6.701	0.573	0.573	0.000	0.000	0.000	0.000
8	A	35	MET	0	0.003	0.006	9.740	0.262	0.262	0.000	0.000	0.000	0.000
9	A	36	GLN	0	-0.014	0.000	8.823	0.096	0.096	0.000	0.000	0.000	0.000
10	A	37	ILE	0	-0.016	-0.002	9.367	0.144	0.144	0.000	0.000	0.000	0.000
11	A	38	ALA	0	0.023	0.025	12.236	0.132	0.132	0.000	0.000	0.000	0.000
12	A	39	ALA	0	-0.022	-0.004	14.929	0.081	0.081	0.000	0.000	0.000	0.000
13	A	40	LEU	0	-0.026	-0.009	16.763	0.045	0.045	0.000	0.000	0.000	0.000
14	A	41	LYS	1	0.835	0.883	19.079	0.242	0.242	0.000	0.000	0.000	0.000
15	A	42	GLY	0	0.033	0.036	22.510	0.016	0.016	0.000	0.000	0.000	0.000
16	A	43	ASN	0	-0.030	-0.022	23.922	-0.003	-0.003	0.000	0.000	0.000	0.000
17	A	44	GLU	-1	-0.794	-0.886	21.956	-0.269	-0.269	0.000	0.000	0.000	0.000
18	A	45	GLU	-1	-0.831	-0.922	24.745	-0.173	-0.173	0.000	0.000	0.000	0.000
19	A	46	VAL	0	-0.005	-0.014	19.655	0.007	0.007	0.000	0.000	0.000	0.000
20	A	47	LEU	0	0.014	0.022	22.698	0.009	0.009	0.000	0.000	0.000	0.000
21	A	48	ASP	-1	-0.828	-0.925	17.678	-0.443	-0.443	0.000	0.000	0.000	0.000
22	A	49	VAL	0	0.024	-0.015	19.953	0.028	0.028	0.000	0.000	0.000	0.000
23	A	50	ALA	0	-0.019	-0.003	19.145	-0.022	-0.022	0.000	0.000	0.000	0.000
24	A	51	THR	0	-0.048	-0.021	18.722	-0.024	-0.024	0.000	0.000	0.000	0.000
25	A	52	GLY	0	0.033	0.009	18.186	-0.041	-0.041	0.000	0.000	0.000	0.000
26	A	53	GLY	0	-0.027	-0.022	17.791	0.015	0.015	0.000	0.000	0.000	0.000
27	A	54	GLY	0	0.042	0.020	18.308	-0.001	-0.001	0.000	0.000	0.000	0.000
28	A	55	HIS	0	-0.076	-0.056	12.741	-0.031	-0.031	0.000	0.000	0.000	0.000
29	A	56	VAL	0	0.030	0.010	12.826	-0.098	-0.098	0.000	0.000	0.000	0.000
30	A	57	ALA	0	0.052	0.024	15.068	-0.008	-0.008	0.000	0.000	0.000	0.000
31	A	58	ASN	0	-0.024	0.001	16.121	0.058	0.058	0.000	0.000	0.000	0.000
32	A	59	ALA	0	-0.032	-0.013	13.831	0.001	0.001	0.000	0.000	0.000	0.000
33	A	60	PHE	0	0.041	-0.005	13.903	-0.001	-0.001	0.000	0.000	0.000	0.000
34	A	61	ALA	0	-0.009	0.010	17.798	0.032	0.032	0.000	0.000	0.000	0.000
35	A	62	PRO	0	0.020	0.013	18.906	0.036	0.036	0.000	0.000	0.000	0.000
36	A	63	PHE	0	-0.041	-0.014	16.392	0.017	0.017	0.000	0.000	0.000	0.000
37	A	64	VAL	0	-0.039	-0.013	20.227	0.014	0.014	0.000	0.000	0.000	0.000
38	A	65	LYS	1	0.880	0.961	22.955	0.192	0.192	0.000	0.000	0.000	0.000
39	A	66	LYS	1	0.839	0.896	25.748	0.178	0.178	0.000	0.000	0.000	0.000
40	A	67	VAL	0	0.014	0.018	21.104	-0.010	-0.010	0.000	0.000	0.000	0.000
41	A	68	VAL	0	-0.040	-0.011	24.257	0.018	0.018	0.000	0.000	0.000	0.000
42	A	69	ALA	0	-0.005	0.003	22.563	-0.018	-0.018	0.000	0.000	0.000	0.000
43	A	70	PHE	0	0.020	0.001	22.951	0.022	0.022	0.000	0.000	0.000	0.000
44	A	71	ASP	-1	-0.765	-0.893	21.959	-0.213	-0.213	0.000	0.000	0.000	0.000
45	A	72	LEU	0	0.010	0.011	24.897	0.012	0.012	0.000	0.000	0.000	0.000
46	A	73	THR	0	-0.028	-0.017	27.146	0.007	0.007	0.000	0.000	0.000	0.000
47	A	74	GLU	-1	-0.828	-0.925	27.994	-0.139	-0.139	0.000	0.000	0.000	0.000
48	A	75	ASP	-1	-0.926	-0.962	28.504	-0.109	-0.109	0.000	0.000	0.000	0.000
49	A	76	ILE	0	-0.044	-0.017	22.850	-0.007	-0.007	0.000	0.000	0.000	0.000
50	A	77	LEU	0	-0.005	-0.001	24.503	-0.020	-0.020	0.000	0.000	0.000	0.000
51	A	78	LYS	1	0.904	0.954	26.281	0.102	0.102	0.000	0.000	0.000	0.000
52	A	79	VAL	0	-0.016	0.000	21.962	-0.006	-0.006	0.000	0.000	0.000	0.000
53	A	80	ALA	0	0.001	0.009	21.570	-0.017	-0.017	0.000	0.000	0.000	0.000
54	A	81	ARG	1	0.894	0.938	22.567	0.138	0.138	0.000	0.000	0.000	0.000
55	A	82	ALA	0	-0.001	0.015	25.049	-0.004	-0.004	0.000	0.000	0.000	0.000
56	A	83	PHE	0	0.003	-0.001	16.306	-0.019	-0.019	0.000	0.000	0.000	0.000
57	A	84	ILE	0	-0.043	-0.026	20.338	-0.014	-0.014	0.000	0.000	0.000	0.000
58	A	85	GLU	-1	-0.895	-0.953	22.251	-0.178	-0.178	0.000	0.000	0.000	0.000
59	A	86	GLY	0	-0.004	0.007	24.257	0.011	0.011	0.000	0.000	0.000	0.000
60	A	87	ASN	0	-0.115	-0.064	19.114	0.007	0.007	0.000	0.000	0.000	0.000
61	A	88	GLY	0	-0.023	0.002	22.806	-0.008	-0.008	0.000	0.000	0.000	0.000
62	A	89	HIS	0	-0.017	-0.003	19.818	0.021	0.021	0.000	0.000	0.000	0.000
63	A	90	GLN	0	0.006	-0.011	24.952	0.003	0.003	0.000	0.000	0.000	0.000
64	A	91	GLN	0	-0.063	-0.024	23.990	0.012	0.012	0.000	0.000	0.000	0.000
65	A	92	VAL	0	0.008	-0.004	23.145	-0.011	-0.011	0.000	0.000	0.000	0.000
66	A	93	GLU	-1	-0.904	-0.937	26.302	-0.134	-0.134	0.000	0.000	0.000	0.000
67	A	94	TYR	0	0.026	0.008	24.011	-0.008	-0.008	0.000	0.000	0.000	0.000
68	A	95	VAL	0	-0.006	-0.005	27.332	0.014	0.014	0.000	0.000	0.000	0.000
69	A	96	GLN	0	0.030	0.010	27.683	-0.011	-0.011	0.000	0.000	0.000	0.000
70	A	97	GLY	0	-0.038	-0.040	28.536	0.008	0.008	0.000	0.000	0.000	0.000
71	A	98	ASP	-1	-0.891	-0.949	27.552	-0.104	-0.104	0.000	0.000	0.000	0.000
72	A	99	ALA	0	0.015	0.002	23.780	-0.003	-0.003	0.000	0.000	0.000	0.000
73	A	101	GLN	0	-0.017	0.002	29.085	0.007	0.007	0.000	0.000	0.000	0.000
74	A	102	MET	0	-0.038	-0.012	25.109	-0.010	-0.010	0.000	0.000	0.000	0.000
75	A	103	PRO	0	-0.003	0.014	29.964	0.006	0.006	0.000	0.000	0.000	0.000
76	A	104	PHE	0	-0.036	-0.031	27.542	-0.004	-0.004	0.000	0.000	0.000	0.000
77	A	105	THR	0	0.035	0.008	32.239	0.005	0.005	0.000	0.000	0.000	0.000
78	A	106	ASP	-1	-0.823	-0.913	32.144	-0.089	-0.089	0.000	0.000	0.000	0.000
79	A	107	GLU	-1	-0.978	-0.978	30.778	-0.088	-0.088	0.000	0.000	0.000	0.000
80	A	108	ARG	1	0.905	0.958	29.533	0.149	0.149	0.000	0.000	0.000	0.000
81	A	109	PHE	0	-0.015	-0.019	25.091	-0.006	-0.006	0.000	0.000	0.000	0.000
82	A	110	HIS	0	0.012	0.010	24.316	0.002	0.002	0.000	0.000	0.000	0.000
83	A	111	ILE	0	-0.021	-0.007	18.554	-0.001	-0.001	0.000	0.000	0.000	0.000
84	A	112	VAL	0	0.035	0.037	20.563	0.008	0.008	0.000	0.000	0.000	0.000
85	A	113	THR	0	-0.006	-0.007	15.756	-0.015	-0.015	0.000	0.000	0.000	0.000
86	A	114	CYS	0	0.003	0.014	15.979	0.039	0.039	0.000	0.000	0.000	0.000
87	A	115	ARG	1	0.935	0.962	6.709	1.416	1.416	0.000	0.000	0.000	0.000
88	A	116	ILE	0	-0.074	-0.037	10.261	0.012	0.012	0.000	0.000	0.000	0.000
89	A	117	ALA	0	0.046	0.027	13.239	0.046	0.046	0.000	0.000	0.000	0.000
90	A	118	ALA	0	0.069	0.023	16.555	0.034	0.034	0.000	0.000	0.000	0.000
91	A	119	HIS	1	0.790	0.887	14.857	0.130	0.130	0.000	0.000	0.000	0.000
92	A	120	HIS	1	0.829	0.902	18.226	0.119	0.119	0.000	0.000	0.000	0.000
93	A	121	PHE	0	-0.008	0.012	20.662	0.005	0.005	0.000	0.000	0.000	0.000
94	A	122	PRO	0	0.073	0.043	23.277	0.011	0.011	0.000	0.000	0.000	0.000
95	A	123	ASN	0	-0.034	-0.034	26.296	0.007	0.007	0.000	0.000	0.000	0.000
96	A	124	PRO	0	0.015	0.018	21.933	-0.008	-0.008	0.000	0.000	0.000	0.000
97	A	125	ALA	0	0.095	0.029	23.850	-0.010	-0.010	0.000	0.000	0.000	0.000
98	A	126	SER	0	0.023	0.015	25.857	-0.002	-0.002	0.000	0.000	0.000	0.000
99	A	127	PHE	0	0.026	0.021	19.675	-0.009	-0.009	0.000	0.000	0.000	0.000
100	A	128	VAL	0	-0.019	-0.006	21.672	-0.013	-0.013	0.000	0.000	0.000	0.000
101	A	129	SER	0	0.072	0.026	24.154	-0.004	-0.004	0.000	0.000	0.000	0.000
102	A	130	GLU	-1	-0.822	-0.893	27.252	-0.093	-0.093	0.000	0.000	0.000	0.000
103	A	131	ALA	0	-0.010	-0.016	23.023	-0.008	-0.008	0.000	0.000	0.000	0.000
104	A	132	TYR	0	0.043	0.020	25.083	-0.007	-0.007	0.000	0.000	0.000	0.000
105	A	133	ARG	1	0.763	0.875	26.915	0.093	0.093	0.000	0.000	0.000	0.000
106	A	134	VAL	0	-0.012	-0.002	26.426	0.001	0.001	0.000	0.000	0.000	0.000
107	A	135	LEU	0	-0.026	0.016	22.956	-0.009	-0.009	0.000	0.000	0.000	0.000
108	A	136	LYS	1	0.879	0.944	27.301	0.149	0.149	0.000	0.000	0.000	0.000
109	A	137	LYS	1	0.920	0.954	27.874	0.075	0.075	0.000	0.000	0.000	0.000
110	A	138	GLY	0	0.006	-0.003	26.826	-0.003	-0.003	0.000	0.000	0.000	0.000
111	A	139	GLY	0	-0.037	-0.002	24.464	-0.015	-0.015	0.000	0.000	0.000	0.000
112	A	140	GLN	0	-0.019	-0.018	17.755	-0.002	-0.002	0.000	0.000	0.000	0.000
113	A	141	LEU	0	0.022	0.019	18.270	-0.017	-0.017	0.000	0.000	0.000	0.000
114	A	142	LEU	0	-0.025	-0.015	13.818	-0.011	-0.011	0.000	0.000	0.000	0.000
115	A	143	LEU	0	-0.001	0.001	14.741	-0.028	-0.028	0.000	0.000	0.000	0.000
116	A	144	VAL	0	-0.011	-0.014	8.763	-0.032	-0.032	0.000	0.000	0.000	0.000
117	A	145	ASP	-1	-0.733	-0.864	10.860	-0.127	-0.127	0.000	0.000	0.000	0.000
118	A	146	ASN	0	-0.056	-0.022	10.271	0.056	0.056	0.000	0.000	0.000	0.000
119	A	147	SER	0	-0.023	-0.021	11.528	-0.044	-0.044	0.000	0.000	0.000	0.000
120	A	148	ALA	0	0.011	0.023	13.371	0.059	0.059	0.000	0.000	0.000	0.000
121	A	149	PRO	0	-0.080	-0.061	15.640	0.016	0.016	0.000	0.000	0.000	0.000
122	A	150	GLU	-1	-0.723	-0.848	17.205	0.152	0.152	0.000	0.000	0.000	0.000
123	A	151	ASN	0	-0.017	-0.004	20.027	-0.028	-0.028	0.000	0.000	0.000	0.000
124	A	152	ASP	-1	-0.759	-0.895	21.529	0.135	0.135	0.000	0.000	0.000	0.000
125	A	153	ALA	0	0.014	0.023	23.867	-0.006	-0.006	0.000	0.000	0.000	0.000
126	A	154	PHE	0	-0.022	-0.035	19.105	0.011	0.011	0.000	0.000	0.000	0.000
127	A	155	ASP	-1	-0.781	-0.844	19.299	0.144	0.144	0.000	0.000	0.000	0.000
128	A	156	VAL	0	0.053	0.019	20.355	-0.008	-0.008	0.000	0.000	0.000	0.000
129	A	157	PHE	0	-0.024	-0.005	19.695	-0.010	-0.010	0.000	0.000	0.000	0.000
130	A	158	TYR	0	-0.001	-0.003	13.083	-0.003	-0.003	0.000	0.000	0.000	0.000
131	A	159	ASN	0	0.048	0.011	18.607	-0.029	-0.029	0.000	0.000	0.000	0.000
132	A	160	TYR	0	-0.014	0.006	20.074	-0.015	-0.015	0.000	0.000	0.000	0.000
133	A	161	VAL	0	0.022	0.001	18.560	-0.013	-0.013	0.000	0.000	0.000	0.000
134	A	162	GLU	-1	-0.944	-0.981	15.431	0.128	0.128	0.000	0.000	0.000	0.000
135	A	163	LYS	1	0.840	0.938	18.940	-0.034	-0.034	0.000	0.000	0.000	0.000
136	A	164	GLU	-1	-0.942	-0.969	22.349	0.043	0.043	0.000	0.000	0.000	0.000
137	A	165	ARG	1	0.858	0.944	15.867	-0.026	-0.026	0.000	0.000	0.000	0.000
138	A	166	ASP	-1	-0.825	-0.916	19.734	-0.066	-0.066	0.000	0.000	0.000	0.000
139	A	167	DTY	0	0.032	0.019	21.717	0.001	0.001	0.000	0.000	0.000	0.000
140	A	168	SER	0	-0.042	-0.039	22.299	-0.004	-0.004	0.000	0.000	0.000	0.000
141	A	169	HIS	0	-0.039	-0.018	17.269	-0.031	-0.031	0.000	0.000	0.000	0.000
142	A	170	HIS	0	-0.029	-0.011	21.250	0.013	0.013	0.000	0.000	0.000	0.000
143	A	171	ARG	1	0.773	0.856	20.518	-0.062	-0.062	0.000	0.000	0.000	0.000
144	A	172	ALA	0	-0.025	-0.001	15.358	-0.025	-0.025	0.000	0.000	0.000	0.000
145	A	173	TRP	0	0.039	0.016	17.243	0.031	0.031	0.000	0.000	0.000	0.000
146	A	174	LYS	1	0.781	0.883	16.503	-0.123	-0.123	0.000	0.000	0.000	0.000
147	A	175	LYS	1	0.855	0.890	12.555	-0.434	-0.434	0.000	0.000	0.000	0.000
148	A	176	SER	0	-0.029	-0.051	16.653	-0.034	-0.034	0.000	0.000	0.000	0.000
149	A	177	ASP	-1	-0.780	-0.892	20.147	0.060	0.060	0.000	0.000	0.000	0.000
150	A	178	TRP	0	0.019	-0.010	16.107	-0.033	-0.033	0.000	0.000	0.000	0.000
151	A	179	LEU	0	-0.019	-0.009	18.402	-0.017	-0.017	0.000	0.000	0.000	0.000
152	A	180	LYS	1	0.964	0.988	20.911	-0.066	-0.066	0.000	0.000	0.000	0.000
153	A	181	MET	0	0.023	0.015	20.933	-0.012	-0.012	0.000	0.000	0.000	0.000
154	A	182	LEU	0	-0.065	-0.028	18.420	-0.016	-0.016	0.000	0.000	0.000	0.000
155	A	183	GLU	-1	-0.928	-0.963	23.042	0.007	0.007	0.000	0.000	0.000	0.000
156	A	184	GLU	-1	-0.966	-0.986	25.832	-0.002	-0.002	0.000	0.000	0.000	0.000
157	A	185	ALA	0	-0.056	-0.022	25.837	-0.003	-0.003	0.000	0.000	0.000	0.000
158	A	186	GLY	0	-0.019	-0.005	27.626	-0.007	-0.007	0.000	0.000	0.000	0.000
159	A	187	PHE	0	-0.085	-0.048	22.826	-0.011	-0.011	0.000	0.000	0.000	0.000
160	A	188	GLU	-1	-0.918	-0.960	24.108	-0.032	-0.032	0.000	0.000	0.000	0.000
161	A	189	LEU	0	-0.067	-0.041	16.547	-0.021	-0.021	0.000	0.000	0.000	0.000
162	A	190	GLU	-1	-0.824	-0.897	18.414	-0.136	-0.136	0.000	0.000	0.000	0.000
163	A	191	GLU	-1	-0.874	-0.925	13.417	-0.186	-0.186	0.000	0.000	0.000	0.000
164	A	192	LEU	0	-0.002	-0.009	12.201	-0.054	-0.054	0.000	0.000	0.000	0.000
165	A	193	HIS	0	-0.057	-0.034	8.215	0.182	0.182	0.000	0.000	0.000	0.000
166	A	194	CYS	0	-0.022	-0.016	8.376	-0.214	-0.214	0.000	0.000	0.000	0.000
167	A	195	PHE	0	-0.022	-0.020	3.029	-1.211	-0.460	0.213	-0.395	-0.568	-0.001
168	A	196	HIS	0	-0.004	-0.024	4.777	-0.800	-0.779	-0.001	-0.004	-0.016	0.000
169	A	197	LYS	1	0.916	0.966	4.172	0.251	0.492	0.000	-0.033	-0.208	0.000
170	A	198	THR	0	0.024	0.008	6.453	-0.208	-0.208	0.000	0.000	0.000	0.000
171	A	199	PHE	0	-0.061	-0.019	9.424	-0.043	-0.043	0.000	0.000	0.000	0.000
172	A	200	ILE	0	0.080	0.040	11.999	0.019	0.019	0.000	0.000	0.000	0.000
173	A	201	PHE	0	-0.010	-0.016	14.913	-0.039	-0.039	0.000	0.000	0.000	0.000
174	A	202	GLU	-1	-0.727	-0.869	17.780	0.061	0.061	0.000	0.000	0.000	0.000
175	A	203	ASP	-1	-0.821	-0.910	15.447	0.061	0.061	0.000	0.000	0.000	0.000
176	A	204	TRP	0	-0.121	-0.082	13.742	-0.030	-0.030	0.000	0.000	0.000	0.000
177	A	205	CYS	0	-0.016	-0.008	16.060	-0.029	-0.029	0.000	0.000	0.000	0.000
178	A	206	ASP	-1	-0.785	-0.886	19.774	0.010	0.010	0.000	0.000	0.000	0.000
179	A	207	ARG	1	0.855	0.944	12.412	-0.027	-0.027	0.000	0.000	0.000	0.000
180	A	208	MET	0	-0.058	-0.019	18.621	-0.027	-0.027	0.000	0.000	0.000	0.000
181	A	209	ASN	0	-0.060	-0.020	20.945	0.004	0.004	0.000	0.000	0.000	0.000
182	A	210	VAL	0	0.012	0.017	22.161	0.003	0.003	0.000	0.000	0.000	0.000
183	A	211	THR	0	0.043	0.028	24.881	0.003	0.003	0.000	0.000	0.000	0.000
184	A	212	THR	0	0.021	-0.019	27.368	0.008	0.008	0.000	0.000	0.000	0.000
185	A	213	GLU	-1	-0.880	-0.941	28.688	0.035	0.035	0.000	0.000	0.000	0.000
186	A	214	LYS	1	0.928	0.983	26.083	-0.033	-0.033	0.000	0.000	0.000	0.000
187	A	215	LYS	1	0.790	0.875	23.220	-0.031	-0.031	0.000	0.000	0.000	0.000
188	A	216	GLN	0	-0.041	-0.019	25.515	0.011	0.011	0.000	0.000	0.000	0.000
189	A	217	GLU	-1	-0.892	-0.938	28.156	0.064	0.064	0.000	0.000	0.000	0.000
190	A	218	LEU	0	0.014	0.006	21.200	0.011	0.011	0.000	0.000	0.000	0.000
191	A	219	SER	0	0.021	0.002	23.670	0.021	0.021	0.000	0.000	0.000	0.000
192	A	220	ASP	-1	-0.872	-0.924	24.672	0.103	0.103	0.000	0.000	0.000	0.000
193	A	221	PHE	0	0.002	-0.013	24.025	0.007	0.007	0.000	0.000	0.000	0.000
194	A	222	ILE	0	-0.007	-0.006	20.172	0.010	0.010	0.000	0.000	0.000	0.000
195	A	223	LYS	1	0.986	1.002	24.003	-0.111	-0.111	0.000	0.000	0.000	0.000
196	A	224	SER	0	-0.090	-0.014	25.719	0.004	0.004	0.000	0.000	0.000	0.000
197	A	225	LYS	1	0.816	0.928	24.363	-0.138	-0.138	0.000	0.000	0.000	0.000
198	A	226	PRO	0	0.070	0.031	26.741	0.005	0.005	0.000	0.000	0.000	0.000
199	A	227	THR	0	0.059	0.016	25.093	0.014	0.014	0.000	0.000	0.000	0.000
200	A	228	GLU	-1	-0.904	-0.936	23.475	0.205	0.205	0.000	0.000	0.000	0.000
201	A	229	TYR	0	0.027	-0.011	21.486	0.030	0.030	0.000	0.000	0.000	0.000
202	A	230	TYR	0	-0.009	-0.039	19.881	0.037	0.037	0.000	0.000	0.000	0.000
203	A	231	GLN	0	-0.005	-0.001	19.093	0.037	0.037	0.000	0.000	0.000	0.000
204	A	232	LYS	1	0.887	0.965	15.520	-0.381	-0.381	0.000	0.000	0.000	0.000
205	A	233	PHE	0	-0.050	-0.037	14.750	0.071	0.071	0.000	0.000	0.000	0.000
206	A	234	LYS	1	0.834	0.919	13.583	-0.547	-0.547	0.000	0.000	0.000	0.000
207	A	235	ILE	0	0.012	0.019	16.096	0.021	0.021	0.000	0.000	0.000	0.000
208	A	236	VAL	0	0.000	0.019	17.111	-0.008	-0.008	0.000	0.000	0.000	0.000
209	A	237	VAL	0	-0.027	-0.016	19.621	-0.012	-0.012	0.000	0.000	0.000	0.000
210	A	238	GLU	-1	-0.930	-0.967	21.559	0.194	0.194	0.000	0.000	0.000	0.000
211	A	239	ASP	-1	-0.904	-0.951	24.655	0.109	0.109	0.000	0.000	0.000	0.000
212	A	240	GLY	0	-0.062	-0.029	27.401	-0.009	-0.009	0.000	0.000	0.000	0.000
213	A	241	ARG	1	0.851	0.925	24.014	-0.096	-0.096	0.000	0.000	0.000	0.000
214	A	242	VAL	0	-0.016	-0.014	19.311	0.016	0.016	0.000	0.000	0.000	0.000
215	A	243	TYR	0	0.051	0.034	16.676	-0.016	-0.016	0.000	0.000	0.000	0.000
216	A	244	SER	0	-0.019	-0.021	14.249	0.022	0.022	0.000	0.000	0.000	0.000
217	A	245	PHE	0	0.044	0.027	13.796	-0.005	-0.005	0.000	0.000	0.000	0.000
218	A	246	ARG	1	0.905	0.966	9.154	-1.161	-1.161	0.000	0.000	0.000	0.000
219	A	247	GLY	0	0.041	0.012	9.904	-0.116	-0.116	0.000	0.000	0.000	0.000
220	A	248	GLU	-1	-0.829	-0.882	8.432	0.848	0.848	0.000	0.000	0.000	0.000
221	A	249	SER	0	-0.048	-0.019	6.202	-0.269	-0.269	0.000	0.000	0.000	0.000
222	A	250	ILE	0	0.000	-0.007	7.797	0.227	0.227	0.000	0.000	0.000	0.000
223	A	251	LEU	0	0.007	0.008	7.670	-0.229	-0.229	0.000	0.000	0.000	0.000
224	A	252	MET	0	-0.017	-0.004	10.273	0.141	0.141	0.000	0.000	0.000	0.000
225	A	253	LYS	1	0.850	0.923	13.944	0.251	0.251	0.000	0.000	0.000	0.000
226	A	254	ALA	0	0.027	0.010	16.124	0.051	0.051	0.000	0.000	0.000	0.000
227	A	255	ARG	1	0.778	0.879	19.756	0.143	0.143	0.000	0.000	0.000	0.000
228	A	256	LYS	1	0.837	0.920	22.830	0.122	0.122	0.000	0.000	0.000	0.000
229	A	257	PRO	0	0.041	0.031	26.151	-0.009	-0.009	0.000	0.000	0.000	0.000
230	A	258	THR	0	-0.021	-0.008	28.424	0.000	0.000	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:28:GLY)