FMO DATABASE

FMODB ID: 7J88K

Calculation Name: 2YVS-A-Xray317

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: 2021-09-07

Reference: C. Watanabe, S. Koyama, K. Kamisaka, D. Takaya, T. Honma et. al., Interaction energy analysis of Apo structure dataset on FMODB, To be pubulished.

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. 1.20200129

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	219
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-2544019.88083
FMO2-HF: Nuclear repulsion	2461754.932074
FMO2-HF: Total energy	-82264.948756
FMO2-MP2: Total energy	-82513.414069

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.
-20.16	-12.459	21.091	-8.372	-20.421	-0.029

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 : -0.016 / 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	0.002	-0.010	3.077	0.696	2.585	0.028	-0.677	-1.240	0.000
4	A	4	HIS	0	-0.005	0.011	5.076	-0.269	-0.191	0.000	-0.008	-0.069	0.000
5	A	5	ALA	0	0.018	-0.013	8.750	0.153	0.153	0.000	0.000	0.000	0.000
6	A	6	ALA	0	-0.007	-0.010	10.406	0.020	0.020	0.000	0.000	0.000	0.000
7	A	7	ASP	-1	-0.902	-0.938	12.467	0.045	0.045	0.000	0.000	0.000	0.000
8	A	8	GLN	0	-0.086	-0.045	11.616	0.015	0.015	0.000	0.000	0.000	0.000
9	A	9	TYR	0	-0.012	-0.005	8.259	0.090	0.090	0.000	0.000	0.000	0.000
10	A	10	LEU	0	0.003	-0.009	2.413	-1.218	-0.675	2.387	-0.631	-2.299	0.000
11	A	11	VAL	0	0.006	0.016	4.098	-0.141	0.162	0.000	-0.076	-0.227	0.000
12	A	12	ALA	0	0.023	0.003	2.413	-3.838	-2.273	4.349	-2.511	-3.403	-0.022
13	A	13	PRO	0	0.085	0.037	2.485	-1.103	-0.413	0.824	-0.138	-1.376	0.000
14	A	14	GLY	0	-0.028	-0.025	5.635	0.258	0.258	0.000	0.000	0.000	0.000
15	A	15	GLU	-1	-0.996	-1.015	7.312	-0.754	-0.754	0.000	0.000	0.000	0.000
16	A	16	ALA	0	-0.007	0.031	2.529	-0.498	-0.114	0.569	-0.234	-0.720	-0.001
17	A	17	ASP	-1	-0.867	-0.967	4.448	-0.047	0.053	0.000	-0.008	-0.092	0.000
18	A	18	LEU	0	-0.059	-0.056	4.158	-0.424	-0.294	0.000	-0.032	-0.099	0.000
19	A	19	LEU	0	-0.008	-0.024	6.071	0.477	0.477	0.000	0.000	0.000	0.000
20	A	20	GLU	-1	-0.868	-0.884	2.152	-5.269	-3.472	1.789	-1.508	-2.078	-0.016
21	A	21	VAL	0	-0.022	-0.018	2.491	-0.893	0.498	3.428	-1.486	-3.333	-0.001
22	A	22	HIS	0	-0.044	-0.033	3.127	2.560	1.967	0.048	0.922	-0.377	0.000
23	A	23	ALA	0	-0.015	-0.001	6.142	0.107	0.107	0.000	0.000	0.000	0.000
24	A	24	ARG	1	0.889	0.955	2.165	-6.374	-7.078	7.669	-1.954	-5.011	0.011
25	A	25	LEU	0	0.003	0.000	5.248	-0.885	-0.757	0.000	-0.031	-0.097	0.000
26	A	26	ALA	0	0.018	0.037	7.394	-0.742	-0.742	0.000	0.000	0.000	0.000
27	A	27	GLY	0	-0.015	-0.009	10.499	-0.052	-0.052	0.000	0.000	0.000	0.000
28	A	28	THR	0	-0.031	-0.039	8.659	-0.168	-0.168	0.000	0.000	0.000	0.000
29	A	29	GLY	0	-0.058	-0.018	12.059	-0.143	-0.143	0.000	0.000	0.000	0.000
30	A	30	LEU	0	-0.029	-0.015	10.216	-0.157	-0.157	0.000	0.000	0.000	0.000
31	A	31	PHE	0	-0.003	0.001	10.519	0.214	0.214	0.000	0.000	0.000	0.000
32	A	32	PRO	0	0.050	0.037	7.551	-0.095	-0.095	0.000	0.000	0.000	0.000
33	A	33	PRO	0	-0.035	-0.015	9.608	-0.265	-0.265	0.000	0.000	0.000	0.000
34	A	34	PHE	0	0.015	-0.029	6.121	-0.146	-0.146	0.000	0.000	0.000	0.000
35	A	35	PRO	0	0.030	0.029	11.443	0.134	0.134	0.000	0.000	0.000	0.000
36	A	36	PRO	0	-0.004	0.011	10.878	0.027	0.027	0.000	0.000	0.000	0.000
37	A	37	VAL	0	0.003	-0.014	11.589	-0.094	-0.094	0.000	0.000	0.000	0.000
38	A	38	GLU	-1	-0.771	-0.873	8.336	-0.038	-0.038	0.000	0.000	0.000	0.000
39	A	39	LEU	0	-0.005	-0.017	11.216	-0.009	-0.009	0.000	0.000	0.000	0.000
40	A	40	PRO	0	0.024	0.007	11.865	-0.042	-0.042	0.000	0.000	0.000	0.000
41	A	41	GLY	0	-0.015	-0.021	12.658	0.044	0.044	0.000	0.000	0.000	0.000
42	A	42	GLY	0	0.105	0.082	8.389	-0.041	-0.041	0.000	0.000	0.000	0.000
43	A	43	VAL	0	-0.007	-0.014	5.474	0.189	0.189	0.000	0.000	0.000	0.000
44	A	44	GLY	0	0.010	-0.004	8.335	0.040	0.040	0.000	0.000	0.000	0.000
45	A	45	GLY	0	-0.027	-0.011	10.696	0.019	0.019	0.000	0.000	0.000	0.000
46	A	46	LEU	0	-0.012	0.001	10.410	0.010	0.010	0.000	0.000	0.000	0.000
47	A	47	VAL	0	0.000	-0.003	11.167	0.006	0.006	0.000	0.000	0.000	0.000
48	A	48	ALA	0	0.008	0.001	13.874	-0.025	-0.025	0.000	0.000	0.000	0.000
49	A	49	ARG	1	0.930	0.991	13.447	-0.137	-0.137	0.000	0.000	0.000	0.000
50	A	50	GLY	0	0.013	0.003	17.004	-0.002	-0.002	0.000	0.000	0.000	0.000
51	A	51	GLY	0	-0.040	-0.012	14.971	0.018	0.018	0.000	0.000	0.000	0.000
52	A	52	PHE	0	0.009	-0.007	14.526	-0.052	-0.052	0.000	0.000	0.000	0.000
53	A	53	ALA	0	0.017	-0.003	16.182	0.058	0.058	0.000	0.000	0.000	0.000
54	A	54	GLN	0	-0.037	0.005	17.759	0.025	0.025	0.000	0.000	0.000	0.000
55	A	55	THR	0	-0.020	-0.018	19.251	-0.033	-0.033	0.000	0.000	0.000	0.000
56	A	56	PHE	0	-0.065	-0.024	16.085	-0.025	-0.025	0.000	0.000	0.000	0.000
57	A	57	PHE	0	0.033	-0.009	21.296	0.001	0.001	0.000	0.000	0.000	0.000
58	A	58	PHE	0	0.037	0.014	13.022	-0.002	-0.002	0.000	0.000	0.000	0.000
59	A	59	PRO	0	0.055	0.021	16.795	0.037	0.037	0.000	0.000	0.000	0.000
60	A	60	ALA	0	-0.013	0.006	17.132	-0.008	-0.008	0.000	0.000	0.000	0.000
61	A	61	GLU	-1	-0.798	-0.867	13.961	0.518	0.518	0.000	0.000	0.000	0.000
62	A	62	VAL	0	-0.002	0.015	12.047	0.119	0.119	0.000	0.000	0.000	0.000
63	A	63	LEU	0	-0.004	-0.014	11.770	-0.096	-0.096	0.000	0.000	0.000	0.000
64	A	64	GLY	0	0.012	-0.010	12.036	-0.087	-0.087	0.000	0.000	0.000	0.000
65	A	65	LEU	0	-0.027	0.021	11.182	0.084	0.084	0.000	0.000	0.000	0.000
66	A	66	THR	0	0.025	0.017	11.258	-0.029	-0.029	0.000	0.000	0.000	0.000
67	A	67	PHE	0	0.012	0.020	12.539	-0.019	-0.019	0.000	0.000	0.000	0.000
68	A	68	ARG	1	0.971	0.995	15.199	0.239	0.239	0.000	0.000	0.000	0.000
69	A	69	THR	0	0.022	-0.004	17.540	0.011	0.011	0.000	0.000	0.000	0.000
70	A	70	PRO	0	0.009	-0.010	21.075	-0.018	-0.018	0.000	0.000	0.000	0.000
71	A	71	LYS	1	0.833	0.912	23.545	0.087	0.087	0.000	0.000	0.000	0.000
72	A	72	GLY	0	-0.004	0.010	21.968	-0.001	-0.001	0.000	0.000	0.000	0.000
73	A	73	ARG	1	0.820	0.924	21.139	0.108	0.108	0.000	0.000	0.000	0.000
74	A	74	ARG	1	0.872	0.922	13.954	0.417	0.417	0.000	0.000	0.000	0.000
75	A	75	VAL	0	-0.003	0.002	17.463	0.005	0.005	0.000	0.000	0.000	0.000
76	A	76	ARG	1	0.919	0.968	10.517	0.436	0.436	0.000	0.000	0.000	0.000
77	A	77	ALA	0	0.006	-0.008	15.111	0.024	0.024	0.000	0.000	0.000	0.000
78	A	78	GLY	0	-0.033	-0.026	14.932	0.008	0.008	0.000	0.000	0.000	0.000
79	A	79	GLY	0	0.019	-0.008	13.727	-0.045	-0.045	0.000	0.000	0.000	0.000
80	A	80	VAL	0	-0.023	-0.021	12.900	-0.002	-0.002	0.000	0.000	0.000	0.000
81	A	81	VAL	0	0.007	0.015	15.751	-0.023	-0.023	0.000	0.000	0.000	0.000
82	A	82	VAL	0	0.054	0.028	17.710	-0.022	-0.022	0.000	0.000	0.000	0.000
83	A	83	LYS	1	0.893	0.957	17.675	-0.008	-0.008	0.000	0.000	0.000	0.000
84	A	84	ASN	0	-0.019	-0.011	19.439	-0.012	-0.012	0.000	0.000	0.000	0.000
85	A	85	VAL	0	0.040	0.019	23.175	0.009	0.009	0.000	0.000	0.000	0.000
86	A	86	GLN	0	-0.057	-0.026	23.269	-0.008	-0.008	0.000	0.000	0.000	0.000
87	A	87	GLY	0	0.088	0.041	24.136	0.008	0.008	0.000	0.000	0.000	0.000
88	A	88	TYR	0	-0.038	-0.021	24.280	-0.006	-0.006	0.000	0.000	0.000	0.000
89	A	89	ASP	-1	-0.784	-0.871	20.673	0.077	0.077	0.000	0.000	0.000	0.000
90	A	90	LEU	0	0.036	0.004	19.915	0.007	0.007	0.000	0.000	0.000	0.000
91	A	91	VAL	0	-0.012	0.001	15.594	-0.008	-0.008	0.000	0.000	0.000	0.000
92	A	92	ARG	1	0.813	0.867	17.210	-0.144	-0.144	0.000	0.000	0.000	0.000
93	A	93	LEU	0	-0.046	0.015	20.129	0.000	0.000	0.000	0.000	0.000	0.000
94	A	94	PHE	0	0.008	0.005	15.210	-0.003	-0.003	0.000	0.000	0.000	0.000
95	A	95	VAL	0	-0.008	0.006	15.660	0.009	0.009	0.000	0.000	0.000	0.000
96	A	96	GLY	0	0.019	0.011	18.063	-0.004	-0.004	0.000	0.000	0.000	0.000
97	A	97	SER	0	-0.089	-0.054	19.659	-0.023	-0.023	0.000	0.000	0.000	0.000
98	A	98	PHE	0	-0.006	-0.032	19.659	-0.018	-0.018	0.000	0.000	0.000	0.000
99	A	99	GLY	0	0.026	0.027	19.126	-0.013	-0.013	0.000	0.000	0.000	0.000
100	A	100	LEU	0	-0.045	-0.004	19.960	-0.021	-0.021	0.000	0.000	0.000	0.000
101	A	101	LEU	0	0.019	-0.013	21.158	-0.010	-0.010	0.000	0.000	0.000	0.000
102	A	102	GLY	0	-0.007	0.001	19.643	-0.019	-0.019	0.000	0.000	0.000	0.000
103	A	103	ARG	1	0.937	0.970	10.693	0.461	0.461	0.000	0.000	0.000	0.000
104	A	104	ALA	0	0.006	0.008	11.761	-0.029	-0.029	0.000	0.000	0.000	0.000
105	A	105	GLU	-1	-0.844	-0.919	10.905	-0.494	-0.494	0.000	0.000	0.000	0.000
106	A	106	GLU	-1	-0.879	-0.943	6.219	-1.059	-1.059	0.000	0.000	0.000	0.000
107	A	107	VAL	0	-0.025	-0.007	6.871	0.075	0.075	0.000	0.000	0.000	0.000
108	A	108	VAL	0	0.014	0.008	6.622	0.116	0.116	0.000	0.000	0.000	0.000
109	A	109	LEU	0	-0.017	-0.016	7.503	-0.088	-0.088	0.000	0.000	0.000	0.000
110	A	110	ARG	1	0.949	0.975	9.032	-0.393	-0.393	0.000	0.000	0.000	0.000
111	A	111	LEU	0	-0.017	0.006	7.332	0.152	0.152	0.000	0.000	0.000	0.000
112	A	112	ARG	1	0.755	0.845	11.415	-0.742	-0.742	0.000	0.000	0.000	0.000
113	A	113	PRO	0	0.035	0.022	14.018	0.094	0.094	0.000	0.000	0.000	0.000
114	A	114	GLY	0	-0.030	-0.029	16.111	-0.059	-0.059	0.000	0.000	0.000	0.000
115	A	115	ARG	1	0.911	0.953	16.977	-0.437	-0.437	0.000	0.000	0.000	0.000
116	A	116	ALA	0	0.030	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	0.028	0.028	0.000	0.000	0.000	0.000
118	A	118	ALA	0	0.016	-0.004	18.983	-0.039	-0.039	0.000	0.000	0.000	0.000
119	A	119	PHE	0	-0.004	0.010	16.457	0.028	0.028	0.000	0.000	0.000	0.000
120	A	120	LEU	0	0.018	0.031	19.440	-0.016	-0.016	0.000	0.000	0.000	0.000
121	A	121	ARG	1	0.852	0.922	22.567	-0.157	-0.157	0.000	0.000	0.000	0.000
122	A	122	ARG	1	0.915	0.961	24.743	-0.172	-0.172	0.000	0.000	0.000	0.000
123	A	123	PRO	0	0.062	0.038	28.251	0.003	0.003	0.000	0.000	0.000	0.000
124	A	124	PHE	0	-0.034	-0.008	28.655	0.003	0.003	0.000	0.000	0.000	0.000
125	A	125	SER	0	0.020	-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	32.296	-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	0.005	0.001	25.224	0.006	0.006	0.000	0.000	0.000	0.000
129	A	129	PRO	0	-0.009	0.014	28.790	-0.006	-0.006	0.000	0.000	0.000	0.000
130	A	130	ARG	1	0.962	0.969	29.696	-0.137	-0.137	0.000	0.000	0.000	0.000
131	A	131	LEU	0	-0.009	-0.003	27.507	-0.005	-0.005	0.000	0.000	0.000	0.000
132	A	132	VAL	0	-0.017	0.014	29.894	0.004	0.004	0.000	0.000	0.000	0.000
133	A	133	PRO	0	0.027	-0.004	27.080	-0.008	-0.008	0.000	0.000	0.000	0.000
134	A	134	THR	0	0.015	0.002	25.087	-0.001	-0.001	0.000	0.000	0.000	0.000
135	A	135	PRO	0	-0.005	0.014	21.959	0.017	0.017	0.000	0.000	0.000	0.000
136	A	136	ARG	1	0.890	0.953	18.164	-0.493	-0.493	0.000	0.000	0.000	0.000
137	A	137	PHE	0	-0.002	-0.003	14.615	0.022	0.022	0.000	0.000	0.000	0.000
138	A	138	LEU	0	-0.006	-0.014	19.349	-0.013	-0.013	0.000	0.000	0.000	0.000
139	A	139	PHE	0	-0.026	-0.018	17.760	0.000	0.000	0.000	0.000	0.000	0.000
140	A	140	ALA	0	0.030	0.023	22.240	0.002	0.002	0.000	0.000	0.000	0.000
141	A	141	LEU	0	-0.024	-0.028	20.340	0.000	0.000	0.000	0.000	0.000	0.000
142	A	142	GLU	-1	-0.916	-0.952	23.959	0.086	0.086	0.000	0.000	0.000	0.000
143	A	143	ASP	-1	-0.900	-0.942	24.399	0.129	0.129	0.000	0.000	0.000	0.000
144	A	144	GLU	-1	-0.950	-0.984	27.109	0.058	0.058	0.000	0.000	0.000	0.000
145	A	145	GLU	-1	-0.966	-0.980	29.141	0.112	0.112	0.000	0.000	0.000	0.000
146	A	146	GLY	0	0.051	0.031	30.007	-0.004	-0.004	0.000	0.000	0.000	0.000
147	A	147	PRO	0	-0.035	-0.017	28.316	0.008	0.008	0.000	0.000	0.000	0.000
148	A	148	TRP	0	0.044	0.024	25.384	0.010	0.010	0.000	0.000	0.000	0.000
149	A	149	LEU	0	-0.044	-0.035	25.465	0.004	0.004	0.000	0.000	0.000	0.000
150	A	150	TYR	0	0.050	0.010	20.233	0.000	0.000	0.000	0.000	0.000	0.000
151	A	151	ALA	0	0.001	-0.003	21.458	0.001	0.001	0.000	0.000	0.000	0.000
152	A	152	TYR	0	-0.036	-0.011	13.802	0.043	0.043	0.000	0.000	0.000	0.000
153	A	153	HIS	0	0.031	0.012	18.807	0.028	0.028	0.000	0.000	0.000	0.000
154	A	154	PHE	0	0.035	0.012	14.934	0.018	0.018	0.000	0.000	0.000	0.000
155	A	155	GLY	0	0.007	-0.003	18.674	-0.028	-0.028	0.000	0.000	0.000	0.000
156	A	156	HIS	0	0.027	0.013	20.277	0.029	0.029	0.000	0.000	0.000	0.000
157	A	157	PRO	0	0.062	0.013	23.080	-0.007	-0.007	0.000	0.000	0.000	0.000
158	A	158	LYS	1	0.988	0.994	24.655	-0.191	-0.191	0.000	0.000	0.000	0.000
159	A	159	GLU	-1	-0.965	-0.985	24.412	0.239	0.239	0.000	0.000	0.000	0.000
160	A	160	VAL	0	-0.055	-0.033	21.291	-0.009	-0.009	0.000	0.000	0.000	0.000
161	A	161	GLU	-1	-0.922	-0.951	24.447	0.219	0.219	0.000	0.000	0.000	0.000
162	A	162	ARG	1	0.994	0.992	27.602	-0.198	-0.198	0.000	0.000	0.000	0.000
163	A	163	PHE	0	-0.028	-0.008	23.136	-0.008	-0.008	0.000	0.000	0.000	0.000
164	A	164	ARG	1	0.890	0.933	21.702	-0.330	-0.330	0.000	0.000	0.000	0.000
165	A	165	GLU	-1	-0.948	-0.954	27.439	0.150	0.150	0.000	0.000	0.000	0.000
166	A	166	ALA	0	-0.022	-0.003	30.343	-0.011	-0.011	0.000	0.000	0.000	0.000
167	A	167	PHE	0	-0.111	-0.054	25.813	-0.009	-0.009	0.000	0.000	0.000	0.000
168	A	168	GLY	0	0.063	0.044	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	0.013	0.013	0.000	0.000	0.000	0.000
170	A	170	GLU	-1	-0.851	-0.906	25.736	0.163	0.163	0.000	0.000	0.000	0.000
171	A	171	GLU	-1	-0.877	-0.955	21.672	0.334	0.334	0.000	0.000	0.000	0.000
172	A	172	ALA	0	0.003	0.003	20.349	-0.019	-0.019	0.000	0.000	0.000	0.000
173	A	173	ARG	1	0.941	0.953	17.809	-0.191	-0.191	0.000	0.000	0.000	0.000
174	A	174	PRO	0	-0.010	-0.015	12.627	-0.016	-0.016	0.000	0.000	0.000	0.000
175	A	175	LEU	0	-0.009	0.016	14.457	-0.047	-0.047	0.000	0.000	0.000	0.000
176	A	176	ASP	-1	-0.738	-0.865	13.571	0.044	0.044	0.000	0.000	0.000	0.000
177	A	177	LEU	0	0.005	-0.015	14.671	-0.017	-0.017	0.000	0.000	0.000	0.000
178	A	178	ARG	1	0.879	0.927	11.006	0.118	0.118	0.000	0.000	0.000	0.000
179	A	179	PRO	0	-0.005	-0.008	16.220	-0.011	-0.011	0.000	0.000	0.000	0.000
180	A	180	ARG	1	0.869	0.927	19.390	-0.093	-0.093	0.000	0.000	0.000	0.000
181	A	181	PHE	0	-0.072	-0.025	18.553	0.006	0.006	0.000	0.000	0.000	0.000
182	A	182	PRO	0	0.040	0.028	19.313	-0.015	-0.015	0.000	0.000	0.000	0.000
183	A	183	ARG	1	0.835	0.908	20.649	-0.011	-0.011	0.000	0.000	0.000	0.000
184	A	184	GLY	0	0.002	0.004	18.794	-0.007	-0.007	0.000	0.000	0.000	0.000
185	A	185	LEU	0	-0.040	-0.030	16.544	0.012	0.012	0.000	0.000	0.000	0.000
186	A	186	GLY	0	0.008	0.021	19.482	0.006	0.006	0.000	0.000	0.000	0.000
187	A	187	LEU	0	-0.047	-0.035	22.626	0.017	0.017	0.000	0.000	0.000	0.000
188	A	188	GLY	0	0.024	-0.007	25.348	-0.012	-0.012	0.000	0.000	0.000	0.000
189	A	189	GLU	-1	-0.968	-0.983	27.789	0.056	0.056	0.000	0.000	0.000	0.000
190	A	190	GLY	0	-0.001	-0.003	26.160	-0.004	-0.004	0.000	0.000	0.000	0.000
191	A	191	PRO	0	0.006	-0.001	23.898	0.005	0.005	0.000	0.000	0.000	0.000
192	A	192	LEU	0	0.011	0.020	18.609	0.012	0.012	0.000	0.000	0.000	0.000
193	A	193	TRP	0	-0.008	0.002	23.285	-0.009	-0.009	0.000	0.000	0.000	0.000
194	A	194	ASP	-1	-0.745	-0.850	20.141	0.221	0.221	0.000	0.000	0.000	0.000
195	A	195	LEU	0	-0.030	-0.027	23.086	-0.016	-0.016	0.000	0.000	0.000	0.000
196	A	196	ARG	1	0.787	0.910	19.243	-0.199	-0.199	0.000	0.000	0.000	0.000
197	A	197	PHE	0	-0.016	-0.009	21.285	-0.019	-0.019	0.000	0.000	0.000	0.000
198	A	198	ARG	1	0.948	0.991	24.298	-0.064	-0.064	0.000	0.000	0.000	0.000
199	A	199	TYR	0	-0.057	-0.063	19.661	-0.010	-0.010	0.000	0.000	0.000	0.000
200	A	200	GLN	0	0.006	-0.001	23.509	-0.003	-0.003	0.000	0.000	0.000	0.000
201	A	201	ASP	-1	-0.749	-0.861	22.735	-0.009	-0.009	0.000	0.000	0.000	0.000
202	A	202	GLY	0	-0.034	-0.015	22.951	-0.002	-0.002	0.000	0.000	0.000	0.000
203	A	203	GLY	0	-0.036	0.004	24.480	-0.002	-0.002	0.000	0.000	0.000	0.000
204	A	204	ALA	0	0.012	0.003	25.123	-0.007	-0.007	0.000	0.000	0.000	0.000
205	A	205	SER	0	0.045	0.014	24.298	0.010	0.010	0.000	0.000	0.000	0.000
206	A	206	PRO	0	-0.016	-0.001	24.067	-0.003	-0.003	0.000	0.000	0.000	0.000
207	A	207	PRO	0	-0.009	0.000	27.226	-0.008	-0.008	0.000	0.000	0.000	0.000
208	A	208	PRO	0	0.025	0.005	27.408	0.006	0.006	0.000	0.000	0.000	0.000
209	A	209	PRO	0	0.031	0.028	29.091	-0.003	-0.003	0.000	0.000	0.000	0.000
210	A	210	PRO	0	0.082	0.010	31.833	-0.006	-0.006	0.000	0.000	0.000	0.000
211	A	211	ALA	0	-0.033	-0.027	32.093	-0.006	-0.006	0.000	0.000	0.000	0.000
212	A	212	PHE	0	0.067	-0.015	24.051	-0.007	-0.007	0.000	0.000	0.000	0.000
213	A	213	LEU	0	0.030	0.026	28.877	-0.009	-0.009	0.000	0.000	0.000	0.000
214	A	214	ARG	1	0.918	0.962	30.912	0.003	0.003	0.000	0.000	0.000	0.000
215	A	215	LEU	0	-0.021	0.024	25.928	-0.007	-0.007	0.000	0.000	0.000	0.000
216	A	216	ALA	0	0.059	0.040	26.607	-0.009	-0.009	0.000	0.000	0.000	0.000
217	A	217	ARG	1	0.869	0.958	27.308	0.061	0.061	0.000	0.000	0.000	0.000
218	A	218	VAL	0	-0.037	-0.038	28.516	-0.010	-0.010	0.000	0.000	0.000	0.000
219	A	219	LEU	-1	-0.758	-0.867	22.962	-0.121	-0.121	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

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