FMO DATABASE

FMODB ID: 17YJZ

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

Total energy (hartree)

FMO2-HF: Electronic energy	-2400521.543419
FMO2-HF: Nuclear repulsion	2318744.232278
FMO2-HF: Total energy	-81777.311141
FMO2-MP2: Total energy	-82021.781838

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.
-9.252	-1.738	5.608	-4.358	-8.763	-0.02

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 : -0.003 / q_NPA : -0.019

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	0.029	0.019	3.009	-1.036	1.213	0.105	-0.948	-1.406	0.000
4	A	4	LYS	1	0.771	0.868	2.985	-1.414	0.342	0.181	-0.975	-0.961	-0.010
5	A	5	VAL	0	0.023	0.021	5.693	-0.005	-0.005	0.000	0.000	0.000	0.000
6	A	6	TYR	0	-0.019	-0.007	9.104	-0.167	-0.167	0.000	0.000	0.000	0.000
7	A	7	LEU	0	-0.020	-0.008	12.267	0.045	0.045	0.000	0.000	0.000	0.000
8	A	8	VAL	0	0.019	-0.018	15.354	-0.039	-0.039	0.000	0.000	0.000	0.000
9	A	9	GLY	0	0.006	0.021	18.078	0.018	0.018	0.000	0.000	0.000	0.000
10	A	10	ALA	0	-0.008	-0.029	21.782	-0.008	-0.008	0.000	0.000	0.000	0.000
11	A	11	GLY	0	0.001	0.019	24.158	-0.001	-0.001	0.000	0.000	0.000	0.000
12	A	12	PHE	0	0.003	-0.017	27.157	0.006	0.006	0.000	0.000	0.000	0.000
13	A	13	GLY	0	0.018	0.000	30.348	0.005	0.005	0.000	0.000	0.000	0.000
14	A	14	GLY	0	0.025	0.030	30.016	0.001	0.001	0.000	0.000	0.000	0.000
15	A	15	PRO	0	0.023	-0.013	28.036	-0.003	-0.003	0.000	0.000	0.000	0.000
16	A	16	GLU	-1	-0.948	-0.957	28.396	-0.043	-0.043	0.000	0.000	0.000	0.000
17	A	17	HIS	0	-0.008	-0.004	29.726	-0.007	-0.007	0.000	0.000	0.000	0.000
18	A	18	LEU	0	-0.052	-0.005	23.234	-0.004	-0.004	0.000	0.000	0.000	0.000
19	A	19	THR	0	0.020	0.010	22.324	-0.008	-0.008	0.000	0.000	0.000	0.000
20	A	20	LEU	0	0.092	0.018	23.432	-0.002	-0.002	0.000	0.000	0.000	0.000
21	A	21	LYS	1	0.873	0.948	14.938	0.278	0.278	0.000	0.000	0.000	0.000
22	A	22	ALA	0	0.011	0.000	18.631	-0.013	-0.013	0.000	0.000	0.000	0.000
23	A	23	LEU	0	0.043	0.024	19.646	0.003	0.003	0.000	0.000	0.000	0.000
24	A	24	ARG	1	0.996	1.011	13.774	0.325	0.325	0.000	0.000	0.000	0.000
25	A	25	VAL	0	-0.078	-0.049	14.199	-0.014	-0.014	0.000	0.000	0.000	0.000
26	A	26	LEU	0	-0.009	-0.009	16.002	0.008	0.008	0.000	0.000	0.000	0.000
27	A	27	GLU	-1	-0.915	-0.944	18.605	-0.102	-0.102	0.000	0.000	0.000	0.000
28	A	28	VAL	0	-0.065	-0.041	13.457	-0.008	-0.008	0.000	0.000	0.000	0.000
29	A	29	ALA	0	-0.067	-0.025	12.994	-0.014	-0.014	0.000	0.000	0.000	0.000
30	A	30	GLU	-1	-0.790	-0.892	10.584	-0.108	-0.108	0.000	0.000	0.000	0.000
31	A	31	VAL	0	0.003	0.009	13.765	0.030	0.030	0.000	0.000	0.000	0.000
32	A	32	VAL	0	0.015	0.001	14.517	0.001	0.001	0.000	0.000	0.000	0.000
33	A	33	LEU	0	-0.009	0.005	14.999	0.000	0.000	0.000	0.000	0.000	0.000
34	A	34	HIS	0	0.018	-0.007	18.003	-0.008	-0.008	0.000	0.000	0.000	0.000
35	A	35	ASP	-1	-0.802	-0.900	21.228	0.030	0.030	0.000	0.000	0.000	0.000
36	A	36	ARG	1	0.932	0.951	23.992	-0.052	-0.052	0.000	0.000	0.000	0.000
37	A	37	LEU	0	-0.026	-0.009	27.134	-0.002	-0.002	0.000	0.000	0.000	0.000
38	A	38	VAL	0	0.016	0.025	24.002	-0.005	-0.005	0.000	0.000	0.000	0.000
39	A	39	HIS	0	0.072	0.050	27.407	0.003	0.003	0.000	0.000	0.000	0.000
40	A	40	PRO	0	0.052	0.004	28.261	-0.001	-0.001	0.000	0.000	0.000	0.000
41	A	41	GLY	0	0.013	0.000	29.037	0.000	0.000	0.000	0.000	0.000	0.000
42	A	42	VAL	0	-0.008	0.002	24.129	-0.005	-0.005	0.000	0.000	0.000	0.000
43	A	43	LEU	0	-0.008	-0.013	23.859	-0.003	-0.003	0.000	0.000	0.000	0.000
44	A	44	ALA	0	-0.025	-0.009	24.553	0.000	0.000	0.000	0.000	0.000	0.000
45	A	45	LEU	0	-0.024	-0.012	24.082	-0.002	-0.002	0.000	0.000	0.000	0.000
46	A	46	ALA	0	-0.055	-0.017	20.289	-0.011	-0.011	0.000	0.000	0.000	0.000
47	A	47	LYS	1	0.931	0.965	20.194	0.072	0.072	0.000	0.000	0.000	0.000
48	A	48	GLY	0	0.024	0.031	17.657	-0.001	-0.001	0.000	0.000	0.000	0.000
49	A	49	GLU	-1	-0.992	-1.000	17.887	0.124	0.124	0.000	0.000	0.000	0.000
50	A	50	LEU	0	-0.023	-0.012	18.777	0.012	0.012	0.000	0.000	0.000	0.000
51	A	51	VAL	0	0.011	0.004	18.284	0.006	0.006	0.000	0.000	0.000	0.000
52	A	52	PRO	0	-0.013	0.002	20.694	0.001	0.001	0.000	0.000	0.000	0.000
53	A	53	VAL	0	-0.038	-0.013	19.271	0.002	0.002	0.000	0.000	0.000	0.000
54	A	61	LYS	1	0.963	0.962	26.013	-0.019	-0.019	0.000	0.000	0.000	0.000
55	A	62	THR	0	-0.012	-0.017	21.426	0.001	0.001	0.000	0.000	0.000	0.000
56	A	63	PRO	0	0.031	0.024	21.634	-0.004	-0.004	0.000	0.000	0.000	0.000
57	A	64	GLN	0	0.017	-0.008	16.589	0.000	0.000	0.000	0.000	0.000	0.000
58	A	65	GLU	-1	-0.861	-0.945	17.126	0.082	0.082	0.000	0.000	0.000	0.000
59	A	66	ALA	0	-0.007	0.001	16.122	0.029	0.029	0.000	0.000	0.000	0.000
60	A	67	ILE	0	-0.006	0.003	15.948	0.040	0.040	0.000	0.000	0.000	0.000
61	A	68	THR	0	0.028	-0.003	12.071	0.046	0.046	0.000	0.000	0.000	0.000
62	A	69	ALA	0	0.006	0.014	11.602	0.083	0.083	0.000	0.000	0.000	0.000
63	A	70	ARG	1	0.948	0.990	11.358	-0.236	-0.236	0.000	0.000	0.000	0.000
64	A	71	LEU	0	0.013	0.005	10.681	0.090	0.090	0.000	0.000	0.000	0.000
65	A	72	ILE	0	-0.005	-0.007	6.146	0.248	0.248	0.000	0.000	0.000	0.000
66	A	73	ALA	0	-0.036	-0.023	6.933	0.556	0.556	0.000	0.000	0.000	0.000
67	A	74	LEU	0	0.030	0.006	8.319	0.188	0.188	0.000	0.000	0.000	0.000
68	A	75	ALA	0	0.017	0.017	4.540	-0.215	-0.066	0.004	-0.040	-0.113	0.000
69	A	76	ARG	1	0.911	0.943	3.956	-0.715	0.393	0.135	-0.378	-0.865	-0.001
70	A	77	GLU	-1	-0.947	-0.957	4.957	-0.154	-0.143	0.000	0.017	-0.029	0.000
71	A	78	GLY	0	-0.055	-0.019	4.381	-0.441	-0.382	-0.001	-0.011	-0.047	0.000
72	A	79	ARG	1	0.904	0.942	5.390	-0.665	-0.663	-0.001	-0.001	0.001	0.000
73	A	80	VAL	0	-0.037	-0.008	7.010	0.142	0.142	0.000	0.000	0.000	0.000
74	A	81	VAL	0	0.001	-0.005	8.792	0.047	0.047	0.000	0.000	0.000	0.000
75	A	82	ALA	0	0.007	-0.009	11.229	-0.031	-0.031	0.000	0.000	0.000	0.000
76	A	83	ARG	1	0.786	0.916	13.904	-0.039	-0.039	0.000	0.000	0.000	0.000
77	A	84	LEU	0	-0.019	-0.009	16.166	-0.027	-0.027	0.000	0.000	0.000	0.000
78	A	85	LYS	1	0.794	0.908	18.444	0.002	0.002	0.000	0.000	0.000	0.000
79	A	86	GLY	0	0.012	0.029	22.211	-0.010	-0.010	0.000	0.000	0.000	0.000
80	A	87	GLY	0	-0.031	-0.010	25.330	0.000	0.000	0.000	0.000	0.000	0.000
81	A	88	ASP	-1	-0.787	-0.914	23.145	-0.082	-0.082	0.000	0.000	0.000	0.000
82	A	89	PRO	0	-0.012	-0.012	18.912	0.009	0.009	0.000	0.000	0.000	0.000
83	A	90	MET	0	0.005	-0.018	17.599	0.013	0.013	0.000	0.000	0.000	0.000
84	A	91	VAL	0	-0.032	0.000	21.429	0.000	0.000	0.000	0.000	0.000	0.000
85	A	92	PHE	0	0.035	0.013	24.989	0.007	0.007	0.000	0.000	0.000	0.000
86	A	93	GLY	0	0.053	0.014	23.329	0.000	0.000	0.000	0.000	0.000	0.000
87	A	94	ARG	1	0.948	0.970	19.772	-0.006	-0.006	0.000	0.000	0.000	0.000
88	A	95	GLY	0	0.067	0.023	18.107	0.009	0.009	0.000	0.000	0.000	0.000
89	A	96	GLY	0	-0.010	-0.002	16.798	-0.001	-0.001	0.000	0.000	0.000	0.000
90	A	97	GLU	-1	-0.924	-0.971	16.524	-0.017	-0.017	0.000	0.000	0.000	0.000
91	A	98	GLU	-1	-0.761	-0.864	14.076	0.065	0.065	0.000	0.000	0.000	0.000
92	A	99	ALA	0	0.030	0.011	12.248	0.023	0.023	0.000	0.000	0.000	0.000
93	A	100	LEU	0	-0.019	-0.015	11.659	-0.032	-0.032	0.000	0.000	0.000	0.000
94	A	101	ALA	0	-0.006	0.001	11.483	-0.048	-0.048	0.000	0.000	0.000	0.000
95	A	102	LEU	0	0.012	0.007	7.870	-0.028	-0.028	0.000	0.000	0.000	0.000
96	A	103	ARG	1	0.937	0.972	6.801	0.329	0.329	0.000	0.000	0.000	0.000
97	A	104	ARG	1	0.945	0.962	7.963	-0.017	-0.017	0.000	0.000	0.000	0.000
98	A	105	ALA	0	-0.017	0.019	6.081	-0.028	-0.028	0.000	0.000	0.000	0.000
99	A	106	GLY	0	-0.003	-0.001	4.219	-0.547	-0.387	0.000	-0.051	-0.109	0.000
100	A	107	ILE	0	-0.025	-0.015	2.296	-3.562	-2.021	2.613	-1.262	-2.892	-0.011
101	A	108	PRO	0	-0.003	-0.004	2.772	-1.867	-1.388	2.572	-0.709	-2.342	0.002
102	A	109	PHE	0	-0.009	-0.014	5.784	0.262	0.262	0.000	0.000	0.000	0.000
103	A	110	GLU	-1	-0.837	-0.900	8.999	-0.711	-0.711	0.000	0.000	0.000	0.000
104	A	111	VAL	0	0.024	0.008	12.172	0.060	0.060	0.000	0.000	0.000	0.000
105	A	112	VAL	0	-0.052	-0.031	15.581	-0.033	-0.033	0.000	0.000	0.000	0.000
106	A	113	PRO	0	0.010	-0.004	18.057	0.019	0.019	0.000	0.000	0.000	0.000
107	A	114	GLY	0	0.016	0.017	21.696	-0.002	-0.002	0.000	0.000	0.000	0.000
108	A	115	VAL	0	0.019	0.042	24.402	0.001	0.001	0.000	0.000	0.000	0.000
109	A	116	THR	0	0.021	-0.009	27.581	0.007	0.007	0.000	0.000	0.000	0.000
110	A	117	SER	0	0.063	0.003	29.149	0.000	0.000	0.000	0.000	0.000	0.000
111	A	118	ALA	0	0.029	0.024	31.142	0.002	0.002	0.000	0.000	0.000	0.000
112	A	119	VAL	0	0.017	-0.001	32.676	0.001	0.001	0.000	0.000	0.000	0.000
113	A	120	GLY	0	0.007	-0.007	32.074	0.000	0.000	0.000	0.000	0.000	0.000
114	A	121	ALA	0	0.032	0.026	33.037	0.000	0.000	0.000	0.000	0.000	0.000
115	A	122	LEU	0	0.015	-0.004	35.356	0.001	0.001	0.000	0.000	0.000	0.000
116	A	123	SER	0	0.014	0.008	35.702	0.000	0.000	0.000	0.000	0.000	0.000
117	A	124	ALA	0	-0.017	0.015	35.608	0.000	0.000	0.000	0.000	0.000	0.000
118	A	125	LEU	0	-0.053	-0.041	37.549	0.001	0.001	0.000	0.000	0.000	0.000
119	A	126	GLY	0	0.014	0.020	40.340	0.001	0.001	0.000	0.000	0.000	0.000
120	A	127	LEU	0	-0.035	-0.017	41.206	0.001	0.001	0.000	0.000	0.000	0.000
121	A	128	PRO	0	-0.014	0.010	40.807	-0.002	-0.002	0.000	0.000	0.000	0.000
122	A	129	LEU	0	0.046	0.019	37.242	0.002	0.002	0.000	0.000	0.000	0.000
123	A	130	THR	0	-0.039	-0.005	40.862	0.001	0.001	0.000	0.000	0.000	0.000
124	A	131	HIS	0	0.070	0.021	43.444	0.000	0.000	0.000	0.000	0.000	0.000
125	A	132	ARG	1	0.991	0.999	46.695	0.030	0.030	0.000	0.000	0.000	0.000
126	A	133	GLY	0	-0.010	-0.012	49.407	0.001	0.001	0.000	0.000	0.000	0.000
127	A	134	LEU	0	-0.059	-0.009	48.740	0.001	0.001	0.000	0.000	0.000	0.000
128	A	135	ALA	0	0.017	0.003	44.358	0.001	0.001	0.000	0.000	0.000	0.000
129	A	136	ARG	1	0.915	0.960	44.128	0.032	0.032	0.000	0.000	0.000	0.000
130	A	137	SER	0	-0.012	-0.006	40.068	-0.002	-0.002	0.000	0.000	0.000	0.000
131	A	138	PHE	0	0.035	0.008	34.309	0.002	0.002	0.000	0.000	0.000	0.000
132	A	139	ALA	0	0.010	0.014	35.950	-0.003	-0.003	0.000	0.000	0.000	0.000
133	A	140	VAL	0	-0.003	-0.008	32.310	0.002	0.002	0.000	0.000	0.000	0.000
134	A	141	ALA	0	-0.007	0.002	33.027	-0.002	-0.002	0.000	0.000	0.000	0.000
135	A	142	THR	0	-0.002	0.000	30.468	0.001	0.001	0.000	0.000	0.000	0.000
136	A	143	GLY	0	0.057	0.026	33.844	-0.001	-0.001	0.000	0.000	0.000	0.000
137	A	144	HIS	0	-0.046	-0.034	31.516	0.002	0.002	0.000	0.000	0.000	0.000
138	A	145	ASP	-1	-0.906	-0.935	32.557	-0.011	-0.011	0.000	0.000	0.000	0.000
139	A	146	PRO	0	-0.018	-0.023	35.728	-0.002	-0.002	0.000	0.000	0.000	0.000
140	A	147	ALA	0	-0.010	0.006	38.759	0.000	0.000	0.000	0.000	0.000	0.000
141	A	148	LEU	0	-0.038	-0.016	34.357	-0.001	-0.001	0.000	0.000	0.000	0.000
142	A	149	PRO	0	-0.014	-0.011	38.527	0.000	0.000	0.000	0.000	0.000	0.000
143	A	150	LEU	0	0.060	0.046	38.197	-0.001	-0.001	0.000	0.000	0.000	0.000
144	A	151	PRO	0	0.021	0.024	36.427	-0.001	-0.001	0.000	0.000	0.000	0.000
145	A	152	ARG	1	0.955	0.965	38.715	0.027	0.027	0.000	0.000	0.000	0.000
146	A	153	ALA	0	-0.005	0.004	39.639	-0.002	-0.002	0.000	0.000	0.000	0.000
147	A	154	ASP	-1	-0.854	-0.918	41.778	-0.030	-0.030	0.000	0.000	0.000	0.000
148	A	155	THR	0	-0.030	-0.031	41.072	0.002	0.002	0.000	0.000	0.000	0.000
149	A	156	LEU	0	-0.024	-0.004	38.413	-0.002	-0.002	0.000	0.000	0.000	0.000
150	A	157	VAL	0	0.004	-0.002	36.173	0.001	0.001	0.000	0.000	0.000	0.000
151	A	158	LEU	0	-0.010	-0.015	36.470	-0.001	-0.001	0.000	0.000	0.000	0.000
152	A	159	LEU	0	-0.018	-0.024	30.807	0.001	0.001	0.000	0.000	0.000	0.000
153	A	160	MET	0	-0.063	-0.035	32.247	0.002	0.002	0.000	0.000	0.000	0.000
154	A	161	PRO	0	0.013	0.022	36.029	0.001	0.001	0.000	0.000	0.000	0.000
155	A	162	LEU	0	0.019	-0.006	38.430	0.001	0.001	0.000	0.000	0.000	0.000
156	A	163	HIS	0	-0.011	0.013	39.943	-0.001	-0.001	0.000	0.000	0.000	0.000
157	A	164	THR	0	0.044	0.005	43.710	0.001	0.001	0.000	0.000	0.000	0.000
158	A	165	LEU	0	0.027	0.019	46.223	-0.001	-0.001	0.000	0.000	0.000	0.000
159	A	166	GLY	0	0.005	0.004	45.742	0.000	0.000	0.000	0.000	0.000	0.000
160	A	167	GLY	0	0.029	-0.017	45.843	-0.001	-0.001	0.000	0.000	0.000	0.000
161	A	168	LEU	0	-0.017	-0.008	41.981	-0.001	-0.001	0.000	0.000	0.000	0.000
162	A	169	LYS	1	0.935	0.970	44.892	0.009	0.009	0.000	0.000	0.000	0.000
163	A	170	GLU	-1	-0.879	-0.935	47.779	-0.011	-0.011	0.000	0.000	0.000	0.000
164	A	171	ARG	1	0.978	0.986	42.882	0.013	0.013	0.000	0.000	0.000	0.000
165	A	172	LEU	0	-0.035	-0.005	42.946	-0.001	-0.001	0.000	0.000	0.000	0.000
166	A	173	LEU	0	0.057	0.036	45.989	-0.001	-0.001	0.000	0.000	0.000	0.000
167	A	174	GLU	-1	-0.975	-0.969	45.545	-0.017	-0.017	0.000	0.000	0.000	0.000
168	A	175	ARG	1	0.659	0.800	41.601	0.022	0.022	0.000	0.000	0.000	0.000
169	A	176	PHE	0	-0.040	-0.026	43.704	-0.001	-0.001	0.000	0.000	0.000	0.000
170	A	177	PRO	0	0.042	0.048	49.004	0.001	0.001	0.000	0.000	0.000	0.000
171	A	178	PRO	0	0.060	0.012	51.924	0.000	0.000	0.000	0.000	0.000	0.000
172	A	179	GLU	-1	-0.807	-0.914	53.724	-0.016	-0.016	0.000	0.000	0.000	0.000
173	A	180	THR	0	-0.109	-0.030	48.652	-0.001	-0.001	0.000	0.000	0.000	0.000
174	A	181	PRO	0	-0.010	-0.002	49.807	0.001	0.001	0.000	0.000	0.000	0.000
175	A	182	LEU	0	0.045	0.006	45.594	-0.001	-0.001	0.000	0.000	0.000	0.000
176	A	183	ALA	0	0.009	0.007	44.539	0.001	0.001	0.000	0.000	0.000	0.000
177	A	184	LEU	0	-0.030	-0.010	43.138	0.000	0.000	0.000	0.000	0.000	0.000
178	A	185	LEU	0	0.023	0.003	40.213	0.000	0.000	0.000	0.000	0.000	0.000
179	A	186	ALA	0	0.013	-0.001	39.319	0.000	0.000	0.000	0.000	0.000	0.000
180	A	187	ARG	1	0.860	0.938	36.426	0.006	0.006	0.000	0.000	0.000	0.000
181	A	188	VAL	0	0.070	0.037	36.703	0.000	0.000	0.000	0.000	0.000	0.000
182	A	189	GLY	0	-0.016	-0.005	35.682	-0.001	-0.001	0.000	0.000	0.000	0.000
183	A	190	TRP	0	-0.124	-0.059	30.651	0.002	0.002	0.000	0.000	0.000	0.000
184	A	191	PRO	0	0.043	0.015	36.898	0.000	0.000	0.000	0.000	0.000	0.000
185	A	192	GLY	0	0.018	-0.005	39.753	0.001	0.001	0.000	0.000	0.000	0.000
186	A	193	GLU	-1	-0.880	-0.920	40.241	-0.020	-0.020	0.000	0.000	0.000	0.000
187	A	194	ALA	0	-0.008	-0.008	41.684	0.001	0.001	0.000	0.000	0.000	0.000
188	A	195	VAL	0	0.006	0.004	43.191	-0.001	-0.001	0.000	0.000	0.000	0.000
189	A	196	ARG	1	0.855	0.945	45.481	0.010	0.010	0.000	0.000	0.000	0.000
190	A	197	LEU	0	-0.013	-0.014	47.225	-0.001	-0.001	0.000	0.000	0.000	0.000
191	A	198	GLY	0	0.047	0.023	49.907	0.001	0.001	0.000	0.000	0.000	0.000
192	A	199	ARG	1	0.868	0.924	51.336	0.014	0.014	0.000	0.000	0.000	0.000
193	A	200	VAL	0	-0.018	-0.008	48.161	0.001	0.001	0.000	0.000	0.000	0.000
194	A	201	GLU	-1	-0.937	-0.986	50.350	-0.012	-0.012	0.000	0.000	0.000	0.000
195	A	202	ASP	-1	-0.819	-0.887	52.077	-0.012	-0.012	0.000	0.000	0.000	0.000
196	A	203	LEU	0	-0.091	-0.020	46.649	0.001	0.001	0.000	0.000	0.000	0.000
197	A	204	PRO	0	0.020	-0.021	48.477	0.000	0.000	0.000	0.000	0.000	0.000
198	A	205	GLY	0	0.068	0.042	49.421	0.000	0.000	0.000	0.000	0.000	0.000
199	A	206	LEU	0	-0.004	-0.003	48.907	0.000	0.000	0.000	0.000	0.000	0.000
200	A	207	GLY	0	-0.019	-0.018	46.749	-0.001	-0.001	0.000	0.000	0.000	0.000
201	A	208	GLU	-1	-0.919	-0.959	47.188	-0.004	-0.004	0.000	0.000	0.000	0.000
202	A	209	GLY	0	0.044	0.020	46.799	0.000	0.000	0.000	0.000	0.000	0.000
203	A	210	LEU	0	-0.109	-0.068	43.462	0.000	0.000	0.000	0.000	0.000	0.000
204	A	211	PRO	0	-0.002	0.006	41.378	0.001	0.001	0.000	0.000	0.000	0.000
205	A	212	SER	0	-0.009	0.016	37.431	0.000	0.000	0.000	0.000	0.000	0.000
206	A	213	PRO	0	-0.018	-0.025	33.184	0.001	0.001	0.000	0.000	0.000	0.000
207	A	214	ALA	0	0.035	-0.003	36.221	-0.001	-0.001	0.000	0.000	0.000	0.000
208	A	215	LEU	0	-0.053	-0.021	34.518	0.000	0.000	0.000	0.000	0.000	0.000
209	A	216	LEU	0	0.030	0.032	38.296	0.001	0.001	0.000	0.000	0.000	0.000
210	A	217	VAL	0	0.007	-0.001	39.874	-0.002	-0.002	0.000	0.000	0.000	0.000
211	A	218	VAL	0	0.010	0.015	42.106	0.001	0.001	0.000	0.000	0.000	0.000
212	A	219	GLY	0	0.090	0.030	44.277	-0.002	-0.002	0.000	0.000	0.000	0.000
213	A	220	LYS	1	0.971	0.971	46.854	0.023	0.023	0.000	0.000	0.000	0.000
214	A	221	VAL	0	0.000	0.008	44.202	0.001	0.001	0.000	0.000	0.000	0.000
215	A	222	VAL	0	-0.002	0.004	45.192	0.000	0.000	0.000	0.000	0.000	0.000
216	A	223	GLY	0	-0.030	-0.015	47.670	0.001	0.001	0.000	0.000	0.000	0.000
217	A	224	LEU	0	0.007	-0.005	48.227	0.001	0.001	0.000	0.000	0.000	0.000
218	A	225	TYR	0	-0.018	-0.040	43.150	0.000	0.000	0.000	0.000	0.000	0.000
219	A	226	GLY	0	0.004	0.016	48.462	0.000	0.000	0.000	0.000	0.000	0.000
220	A	227	GLU	-1	-0.959	-0.980	51.520	-0.021	-0.021	0.000	0.000	0.000	0.000
221	A	228	LEU	0	-0.042	-0.030	46.303	-0.001	-0.001	0.000	0.000	0.000	0.000
222	A	229	LEU	0	-0.040	-0.001	44.962	-0.001	-0.001	0.000	0.000	0.000	0.000
223	A	230	PRO	0	-0.028	-0.017	46.331	0.000	0.000	0.000	0.000	0.000	0.000
224	A	231	LYS	1	0.910	0.968	41.062	0.027	0.027	0.000	0.000	0.000	0.000
225	A	232	ASP	-1	-0.893	-0.955	46.131	-0.024	-0.024	0.000	0.000	0.000	0.000
226	A	233	HIS	0	-0.012	-0.014	47.273	0.000	0.000	0.000	0.000	0.000	0.000
227	A	234	GLY	0	0.001	0.015	49.292	0.001	0.001	0.000	0.000	0.000	0.000
228	A	235	LEU	0	-0.069	-0.022	49.925	0.001	0.001	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

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