FMO DATABASE

FMODB ID: 857JY

Calculation Name: 1VE2-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1VE2

Chain ID: A

ChEMBL ID:

UniProt ID: Q53WA2

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	228
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2405454.693529
FMO2-HF: Nuclear repulsion	2323676.24185
FMO2-HF: Total energy	-81778.45168
FMO2-MP2: Total energy	-82022.920584

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:MET)

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

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.
-10.494	-3.649	10.874	-6.198	-11.519	-0.021

Interaction energy analysis for fragmet #1(A:1:MET)

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 : 0.011

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	3	GLY	0	0.006	0.019	2.127	-1.541	1.468	1.294	-1.865	-2.439	-0.001
4	A	4	LYS	1	0.797	0.875	3.000	0.047	1.182	0.220	-0.563	-0.793	-0.009
5	A	5	VAL	0	0.021	0.016	5.679	-0.147	-0.147	0.000	0.000	0.000	0.000
6	A	6	TYR	0	0.015	0.003	8.886	-0.156	-0.156	0.000	0.000	0.000	0.000
7	A	7	LEU	0	0.012	0.003	12.488	0.019	0.019	0.000	0.000	0.000	0.000
8	A	8	VAL	0	0.001	-0.024	15.020	-0.055	-0.055	0.000	0.000	0.000	0.000
9	A	9	GLY	0	-0.011	0.011	18.264	0.016	0.016	0.000	0.000	0.000	0.000
10	A	10	ALA	0	-0.015	-0.028	21.988	-0.018	-0.018	0.000	0.000	0.000	0.000
11	A	11	GLY	0	0.044	0.042	24.199	-0.013	-0.013	0.000	0.000	0.000	0.000
12	A	12	PHE	0	-0.029	-0.029	27.327	0.011	0.011	0.000	0.000	0.000	0.000
13	A	13	GLY	0	0.031	0.016	30.208	0.003	0.003	0.000	0.000	0.000	0.000
14	A	14	GLY	0	0.009	0.016	30.168	0.002	0.002	0.000	0.000	0.000	0.000
15	A	15	PRO	0	0.025	-0.009	27.871	0.001	0.001	0.000	0.000	0.000	0.000
16	A	16	GLU	-1	-0.895	-0.932	28.397	-0.013	-0.013	0.000	0.000	0.000	0.000
17	A	17	HIS	0	-0.054	-0.030	29.730	-0.004	-0.004	0.000	0.000	0.000	0.000
18	A	18	LEU	0	-0.045	-0.009	23.187	0.006	0.006	0.000	0.000	0.000	0.000
19	A	19	THR	0	0.018	0.008	22.546	-0.016	-0.016	0.000	0.000	0.000	0.000
20	A	20	LEU	0	0.065	0.013	23.378	-0.002	-0.002	0.000	0.000	0.000	0.000
21	A	21	LYS	1	0.803	0.901	15.460	0.081	0.081	0.000	0.000	0.000	0.000
22	A	22	ALA	0	0.020	0.003	18.743	-0.009	-0.009	0.000	0.000	0.000	0.000
23	A	23	LEU	0	0.046	0.025	19.658	0.001	0.001	0.000	0.000	0.000	0.000
24	A	24	ARG	1	0.988	0.999	14.428	0.278	0.278	0.000	0.000	0.000	0.000
25	A	25	VAL	0	-0.073	-0.037	14.318	-0.034	-0.034	0.000	0.000	0.000	0.000
26	A	26	LEU	0	0.004	-0.001	15.987	0.005	0.005	0.000	0.000	0.000	0.000
27	A	27	GLU	-1	-0.839	-0.902	18.554	-0.136	-0.136	0.000	0.000	0.000	0.000
28	A	28	VAL	0	-0.051	-0.033	13.414	-0.032	-0.032	0.000	0.000	0.000	0.000
29	A	29	ALA	0	-0.071	-0.020	12.632	-0.042	-0.042	0.000	0.000	0.000	0.000
30	A	30	GLU	-1	-0.687	-0.839	9.872	-0.313	-0.313	0.000	0.000	0.000	0.000
31	A	31	VAL	0	-0.001	0.004	12.793	0.028	0.028	0.000	0.000	0.000	0.000
32	A	32	VAL	0	0.019	0.002	13.815	0.034	0.034	0.000	0.000	0.000	0.000
33	A	33	LEU	0	0.009	0.018	13.819	-0.019	-0.019	0.000	0.000	0.000	0.000
34	A	34	HIS	0	0.012	-0.002	17.218	0.002	0.002	0.000	0.000	0.000	0.000
35	A	35	ASP	-1	-0.757	-0.863	20.587	0.166	0.166	0.000	0.000	0.000	0.000
36	A	36	ARG	1	0.820	0.890	23.433	-0.144	-0.144	0.000	0.000	0.000	0.000
37	A	37	LEU	0	0.015	0.010	26.694	-0.009	-0.009	0.000	0.000	0.000	0.000
38	A	38	VAL	0	-0.015	0.006	23.111	-0.006	-0.006	0.000	0.000	0.000	0.000
39	A	39	HIS	0	0.084	0.052	26.587	-0.003	-0.003	0.000	0.000	0.000	0.000
40	A	40	PRO	0	0.031	-0.002	27.881	-0.001	-0.001	0.000	0.000	0.000	0.000
41	A	41	GLY	0	0.016	0.010	28.717	-0.004	-0.004	0.000	0.000	0.000	0.000
42	A	42	VAL	0	-0.009	-0.004	23.726	-0.008	-0.008	0.000	0.000	0.000	0.000
43	A	43	LEU	0	-0.015	-0.017	23.565	-0.003	-0.003	0.000	0.000	0.000	0.000
44	A	44	ALA	0	-0.029	-0.014	24.287	-0.003	-0.003	0.000	0.000	0.000	0.000
45	A	45	LEU	0	-0.014	-0.003	24.149	-0.011	-0.011	0.000	0.000	0.000	0.000
46	A	46	ALA	0	-0.050	-0.015	19.855	-0.013	-0.013	0.000	0.000	0.000	0.000
47	A	47	LYS	1	0.827	0.900	19.345	0.111	0.111	0.000	0.000	0.000	0.000
48	A	48	GLY	0	0.016	0.021	16.778	-0.023	-0.023	0.000	0.000	0.000	0.000
49	A	49	GLU	-1	-0.983	-1.000	16.680	0.175	0.175	0.000	0.000	0.000	0.000
50	A	50	LEU	0	0.001	0.006	17.748	0.039	0.039	0.000	0.000	0.000	0.000
51	A	51	VAL	0	0.007	0.004	17.343	0.001	0.001	0.000	0.000	0.000	0.000
52	A	52	PRO	0	0.038	0.039	20.129	0.017	0.017	0.000	0.000	0.000	0.000
53	A	53	VAL	0	-0.063	-0.059	19.013	-0.010	-0.010	0.000	0.000	0.000	0.000
54	A	61	LYS	1	1.008	1.003	25.803	-0.128	-0.128	0.000	0.000	0.000	0.000
55	A	62	THR	0	-0.029	-0.008	20.932	-0.004	-0.004	0.000	0.000	0.000	0.000
56	A	63	PRO	0	0.045	0.026	21.134	0.001	0.001	0.000	0.000	0.000	0.000
57	A	64	GLN	0	0.004	-0.010	16.751	-0.014	-0.014	0.000	0.000	0.000	0.000
58	A	65	GLU	-1	-0.851	-0.943	16.869	0.287	0.287	0.000	0.000	0.000	0.000
59	A	66	ALA	0	0.008	0.008	15.815	0.055	0.055	0.000	0.000	0.000	0.000
60	A	67	ILE	0	0.005	0.010	15.722	0.050	0.050	0.000	0.000	0.000	0.000
61	A	68	THR	0	0.030	-0.003	12.298	0.073	0.073	0.000	0.000	0.000	0.000
62	A	69	ALA	0	0.004	0.008	11.466	0.158	0.158	0.000	0.000	0.000	0.000
63	A	70	ARG	1	0.852	0.914	11.311	-0.397	-0.397	0.000	0.000	0.000	0.000
64	A	71	LEU	0	0.014	0.003	9.948	0.093	0.093	0.000	0.000	0.000	0.000
65	A	72	ILE	0	-0.002	-0.006	6.259	0.408	0.408	0.000	0.000	0.000	0.000
66	A	73	ALA	0	-0.023	-0.012	6.504	0.658	0.658	0.000	0.000	0.000	0.000
67	A	74	LEU	0	0.004	0.009	7.965	0.133	0.133	0.000	0.000	0.000	0.000
68	A	75	ALA	0	0.024	0.008	3.582	-0.660	-0.248	0.162	-0.140	-0.434	0.000
69	A	76	ARG	1	0.873	0.916	3.630	-2.372	-0.806	0.314	-0.654	-1.226	-0.005
70	A	77	GLU	-1	-0.811	-0.872	5.081	-0.311	-0.286	0.000	0.003	-0.027	0.000
71	A	78	GLY	0	-0.012	0.014	3.863	-0.551	-0.432	0.001	-0.031	-0.089	0.000
72	A	79	ARG	1	0.865	0.923	4.945	-0.847	-0.827	-0.001	-0.002	-0.016	0.000
73	A	80	VAL	0	-0.031	-0.007	6.148	0.228	0.228	0.000	0.000	0.000	0.000
74	A	81	VAL	0	-0.003	0.002	8.276	0.022	0.022	0.000	0.000	0.000	0.000
75	A	82	ALA	0	-0.002	-0.015	10.722	0.025	0.025	0.000	0.000	0.000	0.000
76	A	83	ARG	1	0.748	0.862	13.494	-0.233	-0.233	0.000	0.000	0.000	0.000
77	A	84	LEU	0	-0.016	0.003	15.554	-0.022	-0.022	0.000	0.000	0.000	0.000
78	A	85	LYS	1	0.771	0.859	18.265	-0.217	-0.217	0.000	0.000	0.000	0.000
79	A	86	GLY	0	0.026	0.018	21.705	-0.018	-0.018	0.000	0.000	0.000	0.000
80	A	87	GLY	0	-0.008	0.000	25.362	0.005	0.005	0.000	0.000	0.000	0.000
81	A	88	ASP	-1	-0.787	-0.923	23.126	0.066	0.066	0.000	0.000	0.000	0.000
82	A	89	PRO	0	-0.037	0.002	18.218	0.012	0.012	0.000	0.000	0.000	0.000
83	A	90	MET	0	-0.030	-0.024	17.342	0.044	0.044	0.000	0.000	0.000	0.000
84	A	91	VAL	0	-0.016	0.001	21.416	-0.003	-0.003	0.000	0.000	0.000	0.000
85	A	92	PHE	0	0.024	0.015	24.961	0.001	0.001	0.000	0.000	0.000	0.000
86	A	93	GLY	0	0.057	0.021	22.889	0.013	0.013	0.000	0.000	0.000	0.000
87	A	94	ARG	1	0.858	0.901	20.077	-0.176	-0.176	0.000	0.000	0.000	0.000
88	A	95	GLY	0	0.058	0.029	18.218	0.031	0.031	0.000	0.000	0.000	0.000
89	A	96	GLY	0	-0.004	-0.002	16.877	0.031	0.031	0.000	0.000	0.000	0.000
90	A	97	GLU	-1	-0.816	-0.887	16.495	0.225	0.225	0.000	0.000	0.000	0.000
91	A	98	GLU	-1	-0.751	-0.843	14.107	0.360	0.360	0.000	0.000	0.000	0.000
92	A	99	ALA	0	0.031	0.015	12.288	0.101	0.101	0.000	0.000	0.000	0.000
93	A	100	LEU	0	-0.023	-0.014	11.703	0.045	0.045	0.000	0.000	0.000	0.000
94	A	101	ALA	0	-0.015	-0.003	11.566	-0.003	-0.003	0.000	0.000	0.000	0.000
95	A	102	LEU	0	0.023	0.006	7.805	0.053	0.053	0.000	0.000	0.000	0.000
96	A	103	ARG	1	0.895	0.959	6.860	-0.304	-0.304	0.000	0.000	0.000	0.000
97	A	104	ARG	1	0.959	0.971	8.009	-0.323	-0.323	0.000	0.000	0.000	0.000
98	A	105	ALA	0	-0.011	0.013	6.262	-0.060	-0.060	0.000	0.000	0.000	0.000
99	A	106	GLY	0	0.011	0.015	4.313	-0.390	-0.246	-0.001	-0.038	-0.105	0.000
100	A	107	ILE	0	-0.021	-0.008	2.448	-3.472	-1.050	1.607	-1.252	-2.777	-0.006
101	A	108	PRO	0	0.023	0.002	2.259	-0.993	-3.120	7.279	-1.634	-3.516	0.000
102	A	109	PHE	0	-0.044	-0.024	5.311	0.071	0.191	-0.001	-0.022	-0.097	0.000
103	A	110	GLU	-1	-0.805	-0.882	8.781	-0.518	-0.518	0.000	0.000	0.000	0.000
104	A	111	VAL	0	0.022	0.012	12.172	0.076	0.076	0.000	0.000	0.000	0.000
105	A	112	VAL	0	-0.038	-0.019	15.835	-0.064	-0.064	0.000	0.000	0.000	0.000
106	A	113	PRO	0	0.033	0.010	18.483	0.016	0.016	0.000	0.000	0.000	0.000
107	A	114	GLY	0	0.012	0.012	21.942	-0.014	-0.014	0.000	0.000	0.000	0.000
108	A	115	VAL	0	0.013	0.026	24.763	0.005	0.005	0.000	0.000	0.000	0.000
109	A	116	THR	0	0.042	0.005	27.232	0.005	0.005	0.000	0.000	0.000	0.000
110	A	117	SER	0	0.031	-0.009	28.203	-0.006	-0.006	0.000	0.000	0.000	0.000
111	A	118	ALA	0	0.020	0.026	30.524	0.000	0.000	0.000	0.000	0.000	0.000
112	A	119	VAL	0	0.033	0.014	32.650	-0.003	-0.003	0.000	0.000	0.000	0.000
113	A	120	GLY	0	0.013	0.021	31.944	-0.005	-0.005	0.000	0.000	0.000	0.000
114	A	121	ALA	0	0.033	0.016	32.962	-0.004	-0.004	0.000	0.000	0.000	0.000
115	A	122	LEU	0	0.009	-0.003	34.990	-0.003	-0.003	0.000	0.000	0.000	0.000
116	A	123	SER	0	-0.019	-0.023	35.588	-0.004	-0.004	0.000	0.000	0.000	0.000
117	A	124	ALA	0	-0.017	0.002	35.630	-0.003	-0.003	0.000	0.000	0.000	0.000
118	A	125	LEU	0	-0.032	-0.025	37.676	-0.002	-0.002	0.000	0.000	0.000	0.000
119	A	126	GLY	0	0.033	0.038	40.498	-0.001	-0.001	0.000	0.000	0.000	0.000
120	A	127	LEU	0	-0.039	-0.018	41.216	0.000	0.000	0.000	0.000	0.000	0.000
121	A	128	PRO	0	0.010	0.015	40.684	0.002	0.002	0.000	0.000	0.000	0.000
122	A	129	LEU	0	0.043	0.014	37.181	0.002	0.002	0.000	0.000	0.000	0.000
123	A	130	THR	0	-0.038	-0.013	40.967	0.001	0.001	0.000	0.000	0.000	0.000
124	A	131	HIS	0	0.062	0.016	43.429	-0.003	-0.003	0.000	0.000	0.000	0.000
125	A	132	ARG	1	1.000	1.006	46.842	0.004	0.004	0.000	0.000	0.000	0.000
126	A	133	GLY	0	0.005	-0.002	49.699	0.000	0.000	0.000	0.000	0.000	0.000
127	A	134	LEU	0	-0.077	-0.021	48.840	0.001	0.001	0.000	0.000	0.000	0.000
128	A	135	ALA	0	0.030	0.000	44.468	0.002	0.002	0.000	0.000	0.000	0.000
129	A	136	ARG	1	0.885	0.943	43.888	-0.013	-0.013	0.000	0.000	0.000	0.000
130	A	137	SER	0	-0.039	-0.037	39.945	0.000	0.000	0.000	0.000	0.000	0.000
131	A	138	PHE	0	0.016	-0.005	34.601	0.000	0.000	0.000	0.000	0.000	0.000
132	A	139	ALA	0	0.010	0.012	36.080	0.001	0.001	0.000	0.000	0.000	0.000
133	A	140	VAL	0	0.006	-0.010	32.508	-0.001	-0.001	0.000	0.000	0.000	0.000
134	A	141	ALA	0	0.011	0.009	32.926	0.004	0.004	0.000	0.000	0.000	0.000
135	A	142	THR	0	-0.027	-0.016	30.529	0.000	0.000	0.000	0.000	0.000	0.000
136	A	143	GLY	0	0.059	0.034	33.977	-0.002	-0.002	0.000	0.000	0.000	0.000
137	A	144	HIS	0	-0.035	-0.021	32.256	0.001	0.001	0.000	0.000	0.000	0.000
138	A	145	ASP	-1	-0.905	-0.934	32.750	0.084	0.084	0.000	0.000	0.000	0.000
139	A	146	PRO	0	0.009	-0.004	35.900	-0.003	-0.003	0.000	0.000	0.000	0.000
140	A	147	ALA	0	0.012	0.011	38.511	-0.004	-0.004	0.000	0.000	0.000	0.000
141	A	148	LEU	0	-0.013	-0.004	34.355	-0.002	-0.002	0.000	0.000	0.000	0.000
142	A	149	PRO	0	-0.023	-0.016	38.684	-0.002	-0.002	0.000	0.000	0.000	0.000
143	A	150	LEU	0	0.050	0.041	38.384	0.002	0.002	0.000	0.000	0.000	0.000
144	A	151	PRO	0	0.025	0.019	36.155	-0.002	-0.002	0.000	0.000	0.000	0.000
145	A	152	ARG	1	0.900	0.941	38.818	-0.032	-0.032	0.000	0.000	0.000	0.000
146	A	153	ALA	0	0.016	0.018	39.874	0.001	0.001	0.000	0.000	0.000	0.000
147	A	154	ASP	-1	-0.830	-0.886	42.007	0.016	0.016	0.000	0.000	0.000	0.000
148	A	155	THR	0	-0.006	-0.015	41.604	-0.001	-0.001	0.000	0.000	0.000	0.000
149	A	156	LEU	0	-0.032	-0.010	38.346	0.002	0.002	0.000	0.000	0.000	0.000
150	A	157	VAL	0	0.011	0.005	36.185	-0.001	-0.001	0.000	0.000	0.000	0.000
151	A	158	LEU	0	-0.018	-0.011	36.328	0.004	0.004	0.000	0.000	0.000	0.000
152	A	159	LEU	0	0.012	-0.008	30.250	-0.002	-0.002	0.000	0.000	0.000	0.000
153	A	160	MET	0	-0.052	-0.037	32.263	0.006	0.006	0.000	0.000	0.000	0.000
154	A	161	PRO	0	0.006	0.021	35.700	0.002	0.002	0.000	0.000	0.000	0.000
155	A	162	LEU	0	0.027	-0.004	38.767	0.000	0.000	0.000	0.000	0.000	0.000
156	A	163	HIS	0	-0.030	0.002	39.656	-0.002	-0.002	0.000	0.000	0.000	0.000
157	A	164	THR	0	-0.022	-0.037	43.465	-0.001	-0.001	0.000	0.000	0.000	0.000
158	A	165	LEU	0	-0.002	-0.001	46.122	0.000	0.000	0.000	0.000	0.000	0.000
159	A	166	GLY	0	0.017	0.010	45.898	0.001	0.001	0.000	0.000	0.000	0.000
160	A	167	GLY	0	-0.008	-0.002	46.340	-0.001	-0.001	0.000	0.000	0.000	0.000
161	A	168	LEU	0	-0.032	-0.019	41.663	0.001	0.001	0.000	0.000	0.000	0.000
162	A	169	LYS	1	0.875	0.930	44.657	-0.029	-0.029	0.000	0.000	0.000	0.000
163	A	170	GLU	-1	-0.807	-0.902	47.798	0.030	0.030	0.000	0.000	0.000	0.000
164	A	171	ARG	1	0.857	0.907	42.361	-0.045	-0.045	0.000	0.000	0.000	0.000
165	A	172	LEU	0	-0.021	-0.003	42.807	0.000	0.000	0.000	0.000	0.000	0.000
166	A	173	LEU	0	0.060	0.032	45.994	-0.002	-0.002	0.000	0.000	0.000	0.000
167	A	174	GLU	-1	-0.855	-0.889	45.420	0.037	0.037	0.000	0.000	0.000	0.000
168	A	175	ARG	1	0.628	0.787	41.693	-0.037	-0.037	0.000	0.000	0.000	0.000
169	A	176	PHE	0	-0.013	-0.012	43.620	-0.001	-0.001	0.000	0.000	0.000	0.000
170	A	177	PRO	0	0.028	0.033	48.998	0.001	0.001	0.000	0.000	0.000	0.000
171	A	178	PRO	0	0.067	0.037	52.158	0.000	0.000	0.000	0.000	0.000	0.000
172	A	179	GLU	-1	-0.801	-0.902	53.459	0.017	0.017	0.000	0.000	0.000	0.000
173	A	180	THR	0	-0.112	-0.058	48.837	-0.001	-0.001	0.000	0.000	0.000	0.000
174	A	181	PRO	0	-0.015	-0.010	49.731	0.001	0.001	0.000	0.000	0.000	0.000
175	A	182	LEU	0	0.024	-0.001	45.714	0.001	0.001	0.000	0.000	0.000	0.000
176	A	183	ALA	0	0.007	0.007	44.160	-0.002	-0.002	0.000	0.000	0.000	0.000
177	A	184	LEU	0	-0.027	-0.002	42.671	0.003	0.003	0.000	0.000	0.000	0.000
178	A	185	LEU	0	0.020	0.002	39.587	-0.002	-0.002	0.000	0.000	0.000	0.000
179	A	186	ALA	0	0.014	0.001	38.834	0.004	0.004	0.000	0.000	0.000	0.000
180	A	187	ARG	1	0.794	0.894	35.322	-0.040	-0.040	0.000	0.000	0.000	0.000
181	A	188	VAL	0	0.048	0.023	36.419	-0.002	-0.002	0.000	0.000	0.000	0.000
182	A	189	GLY	0	0.012	0.009	35.310	0.003	0.003	0.000	0.000	0.000	0.000
183	A	190	TRP	0	-0.100	-0.055	30.368	-0.001	-0.001	0.000	0.000	0.000	0.000
184	A	191	PRO	0	0.043	0.014	36.578	-0.001	-0.001	0.000	0.000	0.000	0.000
185	A	192	GLY	0	0.034	0.009	39.013	0.004	0.004	0.000	0.000	0.000	0.000
186	A	193	GLU	-1	-0.873	-0.917	39.776	0.017	0.017	0.000	0.000	0.000	0.000
187	A	194	ALA	0	-0.013	-0.009	41.081	-0.002	-0.002	0.000	0.000	0.000	0.000
188	A	195	VAL	0	-0.010	-0.004	42.517	0.003	0.003	0.000	0.000	0.000	0.000
189	A	196	ARG	1	0.804	0.895	44.874	-0.027	-0.027	0.000	0.000	0.000	0.000
190	A	197	LEU	0	-0.002	-0.011	46.751	0.001	0.001	0.000	0.000	0.000	0.000
191	A	198	GLY	0	0.051	0.022	49.340	-0.001	-0.001	0.000	0.000	0.000	0.000
192	A	199	ARG	1	0.842	0.932	51.131	-0.015	-0.015	0.000	0.000	0.000	0.000
193	A	200	VAL	0	-0.021	-0.014	48.086	0.001	0.001	0.000	0.000	0.000	0.000
194	A	201	GLU	-1	-0.885	-0.974	50.341	0.019	0.019	0.000	0.000	0.000	0.000
195	A	202	ASP	-1	-0.830	-0.897	52.024	0.019	0.019	0.000	0.000	0.000	0.000
196	A	203	LEU	0	-0.070	-0.012	46.730	0.001	0.001	0.000	0.000	0.000	0.000
197	A	204	PRO	0	0.021	-0.011	48.094	-0.001	-0.001	0.000	0.000	0.000	0.000
198	A	205	GLY	0	0.032	0.023	49.093	0.001	0.001	0.000	0.000	0.000	0.000
199	A	206	LEU	0	0.006	0.002	48.595	0.000	0.000	0.000	0.000	0.000	0.000
200	A	207	GLY	0	-0.009	-0.020	46.230	0.000	0.000	0.000	0.000	0.000	0.000
201	A	208	GLU	-1	-0.809	-0.887	45.989	0.034	0.034	0.000	0.000	0.000	0.000
202	A	209	GLY	0	0.032	0.015	46.708	-0.002	-0.002	0.000	0.000	0.000	0.000
203	A	210	LEU	0	-0.046	-0.007	42.731	-0.002	-0.002	0.000	0.000	0.000	0.000
204	A	211	PRO	0	0.018	0.008	40.725	0.003	0.003	0.000	0.000	0.000	0.000
205	A	212	SER	0	-0.017	0.002	36.771	0.003	0.003	0.000	0.000	0.000	0.000
206	A	213	PRO	0	0.014	-0.007	32.386	-0.001	-0.001	0.000	0.000	0.000	0.000
207	A	214	ALA	0	0.020	0.000	35.397	-0.004	-0.004	0.000	0.000	0.000	0.000
208	A	215	LEU	0	-0.040	-0.005	34.170	0.005	0.005	0.000	0.000	0.000	0.000
209	A	216	LEU	0	0.029	0.023	37.923	-0.002	-0.002	0.000	0.000	0.000	0.000
210	A	217	VAL	0	-0.004	-0.008	39.624	0.002	0.002	0.000	0.000	0.000	0.000
211	A	218	VAL	0	0.018	0.017	41.939	-0.002	-0.002	0.000	0.000	0.000	0.000
212	A	219	GLY	0	0.093	0.040	44.153	0.001	0.001	0.000	0.000	0.000	0.000
213	A	220	LYS	1	0.947	0.972	46.641	-0.013	-0.013	0.000	0.000	0.000	0.000
214	A	221	VAL	0	-0.026	-0.007	44.045	-0.001	-0.001	0.000	0.000	0.000	0.000
215	A	222	VAL	0	0.007	0.014	44.820	-0.001	-0.001	0.000	0.000	0.000	0.000
216	A	223	GLY	0	-0.009	0.002	47.352	0.000	0.000	0.000	0.000	0.000	0.000
217	A	224	LEU	0	0.017	0.003	48.101	-0.001	-0.001	0.000	0.000	0.000	0.000
218	A	225	TYR	0	-0.016	-0.041	42.648	0.000	0.000	0.000	0.000	0.000	0.000
219	A	226	GLY	0	-0.008	-0.002	48.153	0.000	0.000	0.000	0.000	0.000	0.000
220	A	227	GLU	-1	-0.968	-0.976	51.276	0.001	0.001	0.000	0.000	0.000	0.000
221	A	228	LEU	0	-0.048	-0.031	46.307	-0.001	-0.001	0.000	0.000	0.000	0.000
222	A	229	LEU	0	-0.012	0.006	44.711	0.000	0.000	0.000	0.000	0.000	0.000
223	A	230	PRO	0	-0.041	-0.028	46.582	0.000	0.000	0.000	0.000	0.000	0.000
224	A	231	LYS	1	0.863	0.950	41.127	-0.003	-0.003	0.000	0.000	0.000	0.000
225	A	232	ASP	-1	-0.852	-0.929	46.475	-0.010	-0.010	0.000	0.000	0.000	0.000
226	A	233	HIS	0	-0.042	-0.031	47.437	0.001	0.001	0.000	0.000	0.000	0.000
227	A	234	GLY	0	0.001	0.014	49.404	0.000	0.000	0.000	0.000	0.000	0.000
228	A	235	LEU	0	-0.069	-0.026	49.993	-0.001	-0.001	0.000	0.000	0.000	0.000

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