FMO DATABASE

FMODB ID: R52R8

Calculation Name: 2YVS-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2YVS

Chain ID: A

ChEMBL ID:

UniProt ID: Q5SM78

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	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	219
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2544352.214172
FMO2-HF: Nuclear repulsion	2462086.912256
FMO2-HF: Total energy	-82265.301916
FMO2-MP2: Total energy	-82513.784606

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.
-19.501	-11.806	21.009	-8.234	-20.471	-0.027

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 : -0.014 / q_NPA : -0.012

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	VAL	0	0.005	-0.009	3.077	0.672	2.606	0.023	-0.691	-1.266	0.000
4	A	4	HIS	0	-0.007	0.010	5.076	-0.281	-0.201	-0.001	-0.008	-0.070	0.000
5	A	5	ALA	0	0.020	-0.012	8.750	0.153	0.153	0.000	0.000	0.000	0.000
6	A	6	ALA	0	-0.005	-0.010	10.406	0.028	0.028	0.000	0.000	0.000	0.000
7	A	7	ASP	-1	-0.902	-0.938	12.467	0.037	0.037	0.000	0.000	0.000	0.000
8	A	8	GLN	0	-0.084	-0.044	11.616	0.016	0.016	0.000	0.000	0.000	0.000
9	A	9	TYR	0	-0.011	-0.005	8.259	0.092	0.092	0.000	0.000	0.000	0.000
10	A	10	LEU	0	0.002	-0.008	2.414	-1.256	-0.710	2.385	-0.629	-2.302	0.001
11	A	11	VAL	0	0.004	0.015	4.098	-0.118	0.186	-0.001	-0.075	-0.228	0.000
12	A	12	ALA	0	0.023	0.005	2.413	-3.723	-2.227	4.340	-2.444	-3.392	-0.021
13	A	13	PRO	0	0.085	0.037	2.485	-1.102	-0.413	0.790	-0.093	-1.385	0.000
14	A	14	GLY	0	-0.031	-0.027	5.636	0.267	0.267	0.000	0.000	0.000	0.000
15	A	15	GLU	-1	-0.998	-1.017	7.313	-0.708	-0.708	0.000	0.000	0.000	0.000
16	A	16	ALA	0	0.000	0.035	2.529	-0.477	-0.090	0.565	-0.232	-0.720	-0.001
17	A	17	ASP	-1	-0.868	-0.966	4.448	-0.029	0.074	-0.001	-0.008	-0.094	0.000
18	A	18	LEU	0	-0.060	-0.057	4.157	-0.413	-0.288	-0.001	-0.030	-0.094	0.000
19	A	19	LEU	0	-0.010	-0.024	6.071	0.474	0.474	0.000	0.000	0.000	0.000
20	A	20	GLU	-1	-0.867	-0.883	2.151	-5.112	-3.312	1.792	-1.505	-2.088	-0.016
21	A	21	VAL	0	-0.021	-0.018	2.491	-0.938	0.456	3.406	-1.465	-3.336	-0.001
22	A	22	HIS	0	-0.046	-0.034	3.126	2.509	1.921	0.046	0.924	-0.382	0.000
23	A	23	ALA	0	-0.014	-0.001	6.142	0.100	0.100	0.000	0.000	0.000	0.000
24	A	24	ARG	1	0.892	0.955	2.165	-5.996	-6.699	7.667	-1.947	-5.018	0.011
25	A	25	LEU	0	0.006	0.001	5.249	-0.870	-0.742	-0.001	-0.031	-0.096	0.000
26	A	26	ALA	0	0.011	0.034	7.394	-0.713	-0.713	0.000	0.000	0.000	0.000
27	A	27	GLY	0	-0.012	-0.007	10.499	-0.049	-0.049	0.000	0.000	0.000	0.000
28	A	28	THR	0	-0.029	-0.038	8.659	-0.166	-0.166	0.000	0.000	0.000	0.000
29	A	29	GLY	0	-0.058	-0.018	12.059	-0.140	-0.140	0.000	0.000	0.000	0.000
30	A	30	LEU	0	-0.026	-0.015	10.216	-0.158	-0.158	0.000	0.000	0.000	0.000
31	A	31	PHE	0	-0.006	0.001	10.519	0.209	0.209	0.000	0.000	0.000	0.000
32	A	32	PRO	0	0.050	0.036	7.551	-0.100	-0.100	0.000	0.000	0.000	0.000
33	A	33	PRO	0	-0.034	-0.016	9.608	-0.256	-0.256	0.000	0.000	0.000	0.000
34	A	34	PHE	0	0.014	-0.030	6.120	-0.142	-0.142	0.000	0.000	0.000	0.000
35	A	35	PRO	0	0.028	0.029	11.442	0.136	0.136	0.000	0.000	0.000	0.000
36	A	36	PRO	0	-0.004	0.010	10.877	0.031	0.031	0.000	0.000	0.000	0.000
37	A	37	VAL	0	0.002	-0.013	11.588	-0.093	-0.093	0.000	0.000	0.000	0.000
38	A	38	GLU	-1	-0.771	-0.873	8.335	0.015	0.015	0.000	0.000	0.000	0.000
39	A	39	LEU	0	-0.003	-0.016	11.216	-0.012	-0.012	0.000	0.000	0.000	0.000
40	A	40	PRO	0	0.023	0.008	11.864	-0.036	-0.036	0.000	0.000	0.000	0.000
41	A	41	GLY	0	-0.015	-0.021	12.657	0.043	0.043	0.000	0.000	0.000	0.000
42	A	42	GLY	0	0.105	0.082	8.388	-0.039	-0.039	0.000	0.000	0.000	0.000
43	A	43	VAL	0	-0.003	-0.012	5.473	0.167	0.167	0.000	0.000	0.000	0.000
44	A	44	GLY	0	0.002	-0.006	8.334	0.033	0.033	0.000	0.000	0.000	0.000
45	A	45	GLY	0	-0.028	-0.012	10.697	0.012	0.012	0.000	0.000	0.000	0.000
46	A	46	LEU	0	-0.006	0.004	10.409	0.001	0.001	0.000	0.000	0.000	0.000
47	A	47	VAL	0	0.000	-0.002	11.166	-0.001	-0.001	0.000	0.000	0.000	0.000
48	A	48	ALA	0	-0.005	-0.006	13.875	-0.027	-0.027	0.000	0.000	0.000	0.000
49	A	49	ARG	1	0.936	0.993	13.446	-0.166	-0.166	0.000	0.000	0.000	0.000
50	A	50	GLY	0	0.013	0.002	17.003	-0.005	-0.005	0.000	0.000	0.000	0.000
51	A	51	GLY	0	-0.039	-0.012	14.970	0.015	0.015	0.000	0.000	0.000	0.000
52	A	52	PHE	0	0.010	-0.006	14.525	-0.052	-0.052	0.000	0.000	0.000	0.000
53	A	53	ALA	0	0.019	0.000	16.181	0.058	0.058	0.000	0.000	0.000	0.000
54	A	54	GLN	0	-0.042	0.002	17.758	0.024	0.024	0.000	0.000	0.000	0.000
55	A	55	THR	0	-0.015	-0.016	19.250	-0.032	-0.032	0.000	0.000	0.000	0.000
56	A	56	PHE	0	-0.063	-0.022	16.084	-0.026	-0.026	0.000	0.000	0.000	0.000
57	A	57	PHE	0	0.032	-0.009	21.295	0.001	0.001	0.000	0.000	0.000	0.000
58	A	58	PHE	0	0.039	0.014	13.021	-0.004	-0.004	0.000	0.000	0.000	0.000
59	A	59	PRO	0	0.052	0.020	16.794	0.038	0.038	0.000	0.000	0.000	0.000
60	A	60	ALA	0	-0.014	0.005	17.131	-0.008	-0.008	0.000	0.000	0.000	0.000
61	A	61	GLU	-1	-0.793	-0.864	13.960	0.528	0.528	0.000	0.000	0.000	0.000
62	A	62	VAL	0	-0.005	0.014	12.046	0.120	0.120	0.000	0.000	0.000	0.000
63	A	63	LEU	0	-0.004	-0.014	11.771	-0.097	-0.097	0.000	0.000	0.000	0.000
64	A	64	GLY	0	0.011	-0.010	12.036	-0.089	-0.089	0.000	0.000	0.000	0.000
65	A	65	LEU	0	-0.024	0.023	11.182	0.088	0.088	0.000	0.000	0.000	0.000
66	A	66	THR	0	0.025	0.017	11.258	-0.031	-0.031	0.000	0.000	0.000	0.000
67	A	67	PHE	0	0.014	0.022	12.539	-0.016	-0.016	0.000	0.000	0.000	0.000
68	A	68	ARG	1	0.983	1.000	15.199	0.229	0.229	0.000	0.000	0.000	0.000
69	A	69	THR	0	-0.008	-0.016	17.540	0.014	0.014	0.000	0.000	0.000	0.000
70	A	70	PRO	0	0.039	0.006	21.075	-0.018	-0.018	0.000	0.000	0.000	0.000
71	A	71	LYS	1	0.830	0.911	23.545	0.081	0.081	0.000	0.000	0.000	0.000
72	A	72	GLY	0	0.013	0.018	21.968	-0.001	-0.001	0.000	0.000	0.000	0.000
73	A	73	ARG	1	0.887	0.955	21.139	0.105	0.105	0.000	0.000	0.000	0.000
74	A	74	ARG	1	0.882	0.927	13.954	0.415	0.415	0.000	0.000	0.000	0.000
75	A	75	VAL	0	-0.025	-0.011	17.434	0.005	0.005	0.000	0.000	0.000	0.000
76	A	76	ARG	1	0.931	0.975	10.517	0.436	0.436	0.000	0.000	0.000	0.000
77	A	77	ALA	0	0.001	-0.010	15.110	0.020	0.020	0.000	0.000	0.000	0.000
78	A	78	GLY	0	-0.029	-0.023	14.932	0.008	0.008	0.000	0.000	0.000	0.000
79	A	79	GLY	0	0.019	-0.007	13.726	-0.046	-0.046	0.000	0.000	0.000	0.000
80	A	80	VAL	0	-0.019	-0.020	12.899	-0.005	-0.005	0.000	0.000	0.000	0.000
81	A	81	VAL	0	0.012	0.018	15.751	-0.024	-0.024	0.000	0.000	0.000	0.000
82	A	82	VAL	0	0.055	0.028	17.710	-0.021	-0.021	0.000	0.000	0.000	0.000
83	A	83	LYS	1	0.891	0.955	17.675	-0.011	-0.011	0.000	0.000	0.000	0.000
84	A	84	ASN	0	-0.023	-0.013	19.439	-0.013	-0.013	0.000	0.000	0.000	0.000
85	A	85	VAL	0	0.044	0.022	23.175	0.008	0.008	0.000	0.000	0.000	0.000
86	A	86	GLN	0	-0.056	-0.026	23.268	-0.008	-0.008	0.000	0.000	0.000	0.000
87	A	87	GLY	0	0.090	0.043	24.135	0.008	0.008	0.000	0.000	0.000	0.000
88	A	88	TYR	0	-0.038	-0.021	24.279	-0.006	-0.006	0.000	0.000	0.000	0.000
89	A	89	ASP	-1	-0.781	-0.869	20.672	0.086	0.086	0.000	0.000	0.000	0.000
90	A	90	LEU	0	0.026	-0.002	19.914	0.007	0.007	0.000	0.000	0.000	0.000
91	A	91	VAL	0	-0.011	0.001	15.592	-0.009	-0.009	0.000	0.000	0.000	0.000
92	A	92	ARG	1	0.823	0.873	17.209	-0.155	-0.155	0.000	0.000	0.000	0.000
93	A	93	LEU	0	-0.050	0.013	20.128	0.000	0.000	0.000	0.000	0.000	0.000
94	A	94	PHE	0	0.000	0.000	15.211	-0.005	-0.005	0.000	0.000	0.000	0.000
95	A	95	VAL	0	-0.004	0.008	15.659	0.008	0.008	0.000	0.000	0.000	0.000
96	A	96	GLY	0	0.023	0.014	18.062	-0.006	-0.006	0.000	0.000	0.000	0.000
97	A	97	SER	0	-0.091	-0.056	19.660	-0.024	-0.024	0.000	0.000	0.000	0.000
98	A	98	PHE	0	0.001	-0.027	19.660	-0.018	-0.018	0.000	0.000	0.000	0.000
99	A	99	GLY	0	0.029	0.029	19.127	-0.012	-0.012	0.000	0.000	0.000	0.000
100	A	100	LEU	0	-0.039	-0.001	19.961	-0.022	-0.022	0.000	0.000	0.000	0.000
101	A	101	LEU	0	0.010	-0.017	21.159	-0.012	-0.012	0.000	0.000	0.000	0.000
102	A	102	GLY	0	-0.020	-0.009	19.644	-0.019	-0.019	0.000	0.000	0.000	0.000
103	A	103	ARG	1	0.951	0.978	10.694	0.430	0.430	0.000	0.000	0.000	0.000
104	A	104	ALA	0	0.006	0.007	11.762	-0.031	-0.031	0.000	0.000	0.000	0.000
105	A	105	GLU	-1	-0.843	-0.919	10.905	-0.471	-0.471	0.000	0.000	0.000	0.000
106	A	106	GLU	-1	-0.876	-0.941	6.219	-1.039	-1.039	0.000	0.000	0.000	0.000
107	A	107	VAL	0	-0.018	-0.005	6.870	0.051	0.051	0.000	0.000	0.000	0.000
108	A	108	VAL	0	0.011	0.008	6.622	0.122	0.122	0.000	0.000	0.000	0.000
109	A	109	LEU	0	-0.018	-0.017	7.503	-0.107	-0.107	0.000	0.000	0.000	0.000
110	A	110	ARG	1	0.948	0.975	9.032	-0.406	-0.406	0.000	0.000	0.000	0.000
111	A	111	LEU	0	-0.017	0.006	7.332	0.148	0.148	0.000	0.000	0.000	0.000
112	A	112	ARG	1	0.757	0.846	11.415	-0.750	-0.750	0.000	0.000	0.000	0.000
113	A	113	PRO	0	0.035	0.022	14.018	0.096	0.096	0.000	0.000	0.000	0.000
114	A	114	GLY	0	-0.029	-0.029	16.111	-0.057	-0.057	0.000	0.000	0.000	0.000
115	A	115	ARG	1	0.914	0.954	16.977	-0.435	-0.435	0.000	0.000	0.000	0.000
116	A	116	ALA	0	0.032	0.024	19.335	-0.029	-0.029	0.000	0.000	0.000	0.000
117	A	117	GLN	0	0.050	0.016	14.425	0.030	0.030	0.000	0.000	0.000	0.000
118	A	118	ALA	0	0.016	-0.003	18.983	-0.038	-0.038	0.000	0.000	0.000	0.000
119	A	119	PHE	0	-0.011	0.008	16.456	0.029	0.029	0.000	0.000	0.000	0.000
120	A	120	LEU	0	0.022	0.032	19.440	-0.015	-0.015	0.000	0.000	0.000	0.000
121	A	121	ARG	1	0.856	0.924	22.566	-0.163	-0.163	0.000	0.000	0.000	0.000
122	A	122	ARG	1	0.911	0.961	24.743	-0.177	-0.177	0.000	0.000	0.000	0.000
123	A	123	PRO	0	0.068	0.040	28.251	0.004	0.004	0.000	0.000	0.000	0.000
124	A	124	PHE	0	-0.035	-0.009	28.655	0.003	0.003	0.000	0.000	0.000	0.000
125	A	125	SER	0	0.018	-0.001	30.438	-0.006	-0.006	0.000	0.000	0.000	0.000
126	A	126	GLY	0	0.035	0.018	32.295	-0.008	-0.008	0.000	0.000	0.000	0.000
127	A	127	SER	0	-0.069	-0.029	32.087	-0.003	-0.003	0.000	0.000	0.000	0.000
128	A	128	PHE	0	0.003	0.000	25.224	0.005	0.005	0.000	0.000	0.000	0.000
129	A	129	PRO	0	-0.008	0.015	28.789	-0.006	-0.006	0.000	0.000	0.000	0.000
130	A	130	ARG	1	0.961	0.968	29.695	-0.142	-0.142	0.000	0.000	0.000	0.000
131	A	131	LEU	0	-0.010	-0.004	27.506	-0.006	-0.006	0.000	0.000	0.000	0.000
132	A	132	VAL	0	-0.016	0.015	29.894	0.004	0.004	0.000	0.000	0.000	0.000
133	A	133	PRO	0	0.023	-0.004	27.080	-0.008	-0.008	0.000	0.000	0.000	0.000
134	A	134	THR	0	0.020	0.003	25.124	-0.001	-0.001	0.000	0.000	0.000	0.000
135	A	135	PRO	0	-0.002	0.015	21.958	0.016	0.016	0.000	0.000	0.000	0.000
136	A	136	ARG	1	0.889	0.953	18.163	-0.504	-0.504	0.000	0.000	0.000	0.000
137	A	137	PHE	0	-0.003	-0.005	14.614	0.024	0.024	0.000	0.000	0.000	0.000
138	A	138	LEU	0	-0.004	-0.013	19.348	-0.012	-0.012	0.000	0.000	0.000	0.000
139	A	139	PHE	0	-0.032	-0.020	17.759	0.001	0.001	0.000	0.000	0.000	0.000
140	A	140	ALA	0	0.037	0.026	22.239	0.002	0.002	0.000	0.000	0.000	0.000
141	A	141	LEU	0	-0.028	-0.029	20.340	0.001	0.001	0.000	0.000	0.000	0.000
142	A	142	GLU	-1	-0.915	-0.952	23.958	0.093	0.093	0.000	0.000	0.000	0.000
143	A	143	ASP	-1	-0.900	-0.942	24.398	0.140	0.140	0.000	0.000	0.000	0.000
144	A	144	GLU	-1	-0.949	-0.984	27.108	0.064	0.064	0.000	0.000	0.000	0.000
145	A	145	GLU	-1	-0.964	-0.980	29.140	0.117	0.117	0.000	0.000	0.000	0.000
146	A	146	GLY	0	0.050	0.031	30.007	-0.005	-0.005	0.000	0.000	0.000	0.000
147	A	147	PRO	0	-0.037	-0.018	28.316	0.009	0.009	0.000	0.000	0.000	0.000
148	A	148	TRP	0	0.043	0.024	25.384	0.009	0.009	0.000	0.000	0.000	0.000
149	A	149	LEU	0	-0.042	-0.034	25.464	0.004	0.004	0.000	0.000	0.000	0.000
150	A	150	TYR	0	0.051	0.010	20.233	-0.001	-0.001	0.000	0.000	0.000	0.000
151	A	151	ALA	0	-0.002	-0.004	21.457	0.000	0.000	0.000	0.000	0.000	0.000
152	A	152	TYR	0	-0.037	-0.011	13.801	0.043	0.043	0.000	0.000	0.000	0.000
153	A	153	HIS	0	0.033	0.012	18.806	0.029	0.029	0.000	0.000	0.000	0.000
154	A	154	PHE	0	0.035	0.012	14.933	0.017	0.017	0.000	0.000	0.000	0.000
155	A	155	GLY	0	0.008	-0.002	18.674	-0.027	-0.027	0.000	0.000	0.000	0.000
156	A	156	HIS	0	0.021	0.012	20.277	0.030	0.030	0.000	0.000	0.000	0.000
157	A	157	PRO	0	0.065	0.014	23.080	-0.006	-0.006	0.000	0.000	0.000	0.000
158	A	158	LYS	1	0.988	0.993	24.655	-0.191	-0.191	0.000	0.000	0.000	0.000
159	A	159	GLU	-1	-0.965	-0.985	24.413	0.243	0.243	0.000	0.000	0.000	0.000
160	A	160	VAL	0	-0.054	-0.034	21.290	-0.009	-0.009	0.000	0.000	0.000	0.000
161	A	161	GLU	-1	-0.921	-0.950	24.447	0.223	0.223	0.000	0.000	0.000	0.000
162	A	162	ARG	1	0.993	0.991	27.602	-0.200	-0.200	0.000	0.000	0.000	0.000
163	A	163	PHE	0	-0.027	-0.008	23.136	-0.007	-0.007	0.000	0.000	0.000	0.000
164	A	164	ARG	1	0.888	0.932	21.702	-0.335	-0.335	0.000	0.000	0.000	0.000
165	A	165	GLU	-1	-0.945	-0.954	27.439	0.154	0.154	0.000	0.000	0.000	0.000
166	A	166	ALA	0	-0.022	-0.003	30.342	-0.010	-0.010	0.000	0.000	0.000	0.000
167	A	167	PHE	0	-0.111	-0.054	25.812	-0.009	-0.009	0.000	0.000	0.000	0.000
168	A	168	GLY	0	0.062	0.043	29.208	-0.012	-0.012	0.000	0.000	0.000	0.000
169	A	169	GLY	0	-0.044	-0.035	28.253	0.014	0.014	0.000	0.000	0.000	0.000
170	A	170	GLU	-1	-0.852	-0.906	25.736	0.168	0.168	0.000	0.000	0.000	0.000
171	A	171	GLU	-1	-0.875	-0.955	21.671	0.340	0.340	0.000	0.000	0.000	0.000
172	A	172	ALA	0	0.003	0.003	20.348	-0.019	-0.019	0.000	0.000	0.000	0.000
173	A	173	ARG	1	0.943	0.954	17.809	-0.200	-0.200	0.000	0.000	0.000	0.000
174	A	174	PRO	0	-0.009	-0.015	12.627	-0.016	-0.016	0.000	0.000	0.000	0.000
175	A	175	LEU	0	-0.012	0.015	14.456	-0.046	-0.046	0.000	0.000	0.000	0.000
176	A	176	ASP	-1	-0.737	-0.865	13.571	0.071	0.071	0.000	0.000	0.000	0.000
177	A	177	LEU	0	0.006	-0.014	14.671	-0.019	-0.019	0.000	0.000	0.000	0.000
178	A	178	ARG	1	0.880	0.927	11.007	0.088	0.088	0.000	0.000	0.000	0.000
179	A	179	PRO	0	-0.007	-0.009	16.219	-0.012	-0.012	0.000	0.000	0.000	0.000
180	A	180	ARG	1	0.870	0.928	19.389	-0.104	-0.104	0.000	0.000	0.000	0.000
181	A	181	PHE	0	-0.074	-0.025	18.552	0.006	0.006	0.000	0.000	0.000	0.000
182	A	182	PRO	0	0.044	0.029	19.313	-0.012	-0.012	0.000	0.000	0.000	0.000
183	A	183	ARG	1	0.835	0.908	20.648	-0.020	-0.020	0.000	0.000	0.000	0.000
184	A	184	GLY	0	-0.002	0.002	18.793	-0.007	-0.007	0.000	0.000	0.000	0.000
185	A	185	LEU	0	-0.040	-0.030	16.543	0.010	0.010	0.000	0.000	0.000	0.000
186	A	186	GLY	0	0.007	0.020	19.481	0.007	0.007	0.000	0.000	0.000	0.000
187	A	187	LEU	0	-0.048	-0.036	22.625	0.016	0.016	0.000	0.000	0.000	0.000
188	A	188	GLY	0	0.021	-0.008	25.347	-0.012	-0.012	0.000	0.000	0.000	0.000
189	A	189	GLU	-1	-0.963	-0.981	27.788	0.062	0.062	0.000	0.000	0.000	0.000
190	A	190	GLY	0	-0.001	-0.003	26.159	-0.005	-0.005	0.000	0.000	0.000	0.000
191	A	191	PRO	0	0.010	0.001	23.897	0.005	0.005	0.000	0.000	0.000	0.000
192	A	192	LEU	0	0.014	0.021	18.608	0.012	0.012	0.000	0.000	0.000	0.000
193	A	193	TRP	0	-0.012	0.001	23.284	-0.010	-0.010	0.000	0.000	0.000	0.000
194	A	194	ASP	-1	-0.746	-0.850	20.140	0.235	0.235	0.000	0.000	0.000	0.000
195	A	195	LEU	0	-0.029	-0.026	23.085	-0.016	-0.016	0.000	0.000	0.000	0.000
196	A	196	ARG	1	0.792	0.911	19.242	-0.214	-0.214	0.000	0.000	0.000	0.000
197	A	197	PHE	0	-0.022	-0.011	21.284	-0.020	-0.020	0.000	0.000	0.000	0.000
198	A	198	ARG	1	0.950	0.992	24.297	-0.072	-0.072	0.000	0.000	0.000	0.000
199	A	199	TYR	0	-0.060	-0.065	19.660	-0.010	-0.010	0.000	0.000	0.000	0.000
200	A	200	GLN	0	0.009	0.001	23.508	-0.003	-0.003	0.000	0.000	0.000	0.000
201	A	201	ASP	-1	-0.752	-0.861	22.734	0.004	0.004	0.000	0.000	0.000	0.000
202	A	202	GLY	0	-0.030	-0.014	22.950	-0.003	-0.003	0.000	0.000	0.000	0.000
203	A	203	GLY	0	-0.035	0.004	24.478	-0.003	-0.003	0.000	0.000	0.000	0.000
204	A	204	ALA	0	0.011	0.003	25.122	-0.007	-0.007	0.000	0.000	0.000	0.000
205	A	205	SER	0	0.038	0.011	24.299	0.011	0.011	0.000	0.000	0.000	0.000
206	A	206	PRO	0	-0.010	0.001	24.066	-0.004	-0.004	0.000	0.000	0.000	0.000
207	A	207	PRO	0	-0.009	0.000	27.225	-0.008	-0.008	0.000	0.000	0.000	0.000
208	A	208	PRO	0	0.021	0.003	27.409	0.006	0.006	0.000	0.000	0.000	0.000
209	A	209	PRO	0	0.035	0.031	29.092	-0.004	-0.004	0.000	0.000	0.000	0.000
210	A	210	PRO	0	0.087	0.012	31.834	-0.005	-0.005	0.000	0.000	0.000	0.000
211	A	211	ALA	0	-0.032	-0.027	32.092	-0.006	-0.006	0.000	0.000	0.000	0.000
212	A	212	PHE	0	0.066	-0.016	24.050	-0.007	-0.007	0.000	0.000	0.000	0.000
213	A	213	LEU	0	0.033	0.027	28.877	-0.009	-0.009	0.000	0.000	0.000	0.000
214	A	214	ARG	1	0.927	0.966	30.913	-0.001	-0.001	0.000	0.000	0.000	0.000
215	A	215	LEU	0	-0.023	0.024	25.928	-0.007	-0.007	0.000	0.000	0.000	0.000
216	A	216	ALA	0	0.059	0.038	26.606	-0.009	-0.009	0.000	0.000	0.000	0.000
217	A	217	ARG	1	0.880	0.966	27.308	0.055	0.055	0.000	0.000	0.000	0.000
218	A	218	VAL	0	-0.007	-0.021	28.517	-0.011	-0.011	0.000	0.000	0.000	0.000
219	A	219	LEU	0	0.051	0.036	22.930	-0.006	-0.006	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

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