FMO DATABASE

FMODB ID: K3833

Calculation Name: 1VRR-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1VRR

Chain ID: A

ChEMBL ID:

UniProt ID: Q84AF2

Base Structure: X-ray

Registration Date: 2023-03-13

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	203
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2305041.890761
FMO2-HF: Nuclear repulsion	2224443.759713
FMO2-HF: Total energy	-80598.131048
FMO2-MP2: Total energy	-80835.755965

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.
-33.53	-26.915	36.785	-15.685	-27.715	-0.109

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 : -0.070 / q_NPA : -0.039

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	ILE	0	0.043	0.022	3.835	-0.384	1.500	-0.004	-0.895	-0.985	0.002
4	A	4	VAL	0	-0.086	-0.047	6.190	-0.073	-0.073	0.000	0.000	0.000	0.000
5	A	5	GLU	-1	-0.854	-0.922	8.392	0.087	0.087	0.000	0.000	0.000	0.000
6	A	6	VAL	0	-0.006	0.000	10.098	0.051	0.051	0.000	0.000	0.000	0.000
7	A	7	TYR	0	-0.031	-0.010	12.759	-0.031	-0.031	0.000	0.000	0.000	0.000
8	A	8	SER	0	-0.046	-0.034	16.211	0.020	0.020	0.000	0.000	0.000	0.000
9	A	9	HIS	0	0.006	0.000	18.486	0.002	0.002	0.000	0.000	0.000	0.000
10	A	10	LEU	0	-0.038	-0.029	21.356	-0.006	-0.006	0.000	0.000	0.000	0.000
11	A	11	ASN	0	-0.028	-0.010	22.799	-0.001	-0.001	0.000	0.000	0.000	0.000
12	A	12	GLY	0	0.080	0.042	20.008	-0.010	-0.010	0.000	0.000	0.000	0.000
13	A	13	LEU	0	-0.005	-0.008	14.888	-0.009	-0.009	0.000	0.000	0.000	0.000
14	A	14	GLU	-1	-0.796	-0.887	18.153	-0.029	-0.029	0.000	0.000	0.000	0.000
15	A	15	TYR	0	-0.053	-0.041	21.199	-0.010	-0.010	0.000	0.000	0.000	0.000
16	A	16	ILE	0	0.030	0.013	16.012	-0.007	-0.007	0.000	0.000	0.000	0.000
17	A	17	GLN	0	-0.035	-0.025	16.315	0.003	0.003	0.000	0.000	0.000	0.000
18	A	18	VAL	0	-0.040	-0.010	20.034	-0.006	-0.006	0.000	0.000	0.000	0.000
19	A	19	HIS	0	-0.084	-0.044	22.930	0.003	0.003	0.000	0.000	0.000	0.000
20	A	20	LEU	0	-0.038	-0.012	19.897	-0.001	-0.001	0.000	0.000	0.000	0.000
21	A	21	PRO	0	0.050	0.028	18.613	-0.019	-0.019	0.000	0.000	0.000	0.000
22	A	22	HIS	0	-0.008	-0.003	16.950	-0.037	-0.037	0.000	0.000	0.000	0.000
23	A	23	ILE	0	0.011	0.008	15.037	-0.057	-0.057	0.000	0.000	0.000	0.000
24	A	24	TRP	0	0.021	0.011	11.216	-0.031	-0.031	0.000	0.000	0.000	0.000
25	A	25	GLU	-1	-0.880	-0.947	11.999	-0.382	-0.382	0.000	0.000	0.000	0.000
26	A	26	GLU	-1	-0.784	-0.872	10.958	-0.461	-0.461	0.000	0.000	0.000	0.000
27	A	27	ILE	0	0.005	-0.005	8.977	-0.177	-0.177	0.000	0.000	0.000	0.000
28	A	28	GLN	0	-0.071	-0.046	7.413	-0.271	-0.271	0.000	0.000	0.000	0.000
29	A	29	GLU	-1	-0.852	-0.915	6.237	-1.330	-1.330	0.000	0.000	0.000	0.000
30	A	30	ILE	0	-0.013	-0.005	6.118	-0.632	-0.632	0.000	0.000	0.000	0.000
31	A	31	ILE	0	0.010	0.016	2.320	-2.016	-0.958	1.233	-0.699	-1.592	-0.002
32	A	32	VAL	0	-0.009	-0.002	1.927	-13.738	-15.253	11.478	-5.348	-4.615	-0.058
33	A	33	SER	0	-0.051	-0.016	2.941	3.291	3.455	0.284	0.440	-0.889	-0.003
34	A	34	ILE	0	-0.046	-0.021	2.272	0.426	2.536	1.493	-0.955	-2.648	-0.002
35	A	35	ASP	-1	-0.818	-0.906	1.860	-11.803	-14.331	11.365	-4.509	-4.328	-0.047
36	A	36	ALA	0	0.055	0.009	2.358	-0.018	0.531	2.450	-0.826	-2.173	0.000
37	A	37	GLU	-1	-0.861	-0.912	4.035	0.243	0.413	0.004	-0.061	-0.112	0.000
38	A	38	ALA	0	-0.020	-0.005	7.315	0.181	0.181	0.000	0.000	0.000	0.000
39	A	39	CYS	0	-0.037	-0.009	6.195	0.297	0.297	0.000	0.000	0.000	0.000
40	A	40	ARG	1	0.742	0.872	8.202	0.102	0.102	0.000	0.000	0.000	0.000
41	A	41	THR	0	0.009	-0.005	9.344	-0.007	-0.007	0.000	0.000	0.000	0.000
42	A	42	LYS	1	0.864	0.943	11.810	-0.190	-0.190	0.000	0.000	0.000	0.000
43	A	43	GLU	-1	-0.789	-0.887	13.628	0.069	0.069	0.000	0.000	0.000	0.000
44	A	44	SER	0	-0.019	-0.029	15.982	0.009	0.009	0.000	0.000	0.000	0.000
45	A	45	LYS	1	0.829	0.887	17.347	-0.100	-0.100	0.000	0.000	0.000	0.000
46	A	46	GLU	-1	-0.735	-0.809	16.439	0.174	0.174	0.000	0.000	0.000	0.000
47	A	47	LYS	1	1.000	0.986	20.891	-0.081	-0.081	0.000	0.000	0.000	0.000
48	A	48	THR	0	-0.059	-0.032	20.594	-0.005	-0.005	0.000	0.000	0.000	0.000
49	A	49	LYS	1	0.868	0.939	14.211	-0.175	-0.175	0.000	0.000	0.000	0.000
50	A	50	GLN	0	-0.009	-0.001	19.210	0.002	0.002	0.000	0.000	0.000	0.000
51	A	51	GLY	0	0.031	0.019	20.602	-0.006	-0.006	0.000	0.000	0.000	0.000
52	A	52	GLN	0	0.001	0.008	14.315	-0.003	-0.003	0.000	0.000	0.000	0.000
53	A	53	ILE	0	0.010	0.003	12.795	0.012	0.012	0.000	0.000	0.000	0.000
54	A	54	LEU	0	-0.055	-0.018	10.930	-0.011	-0.011	0.000	0.000	0.000	0.000
55	A	55	TYR	0	0.044	-0.012	5.854	0.004	0.004	0.000	0.000	0.000	0.000
56	A	56	SER	0	-0.009	-0.011	8.049	0.051	0.051	0.000	0.000	0.000	0.000
57	A	57	PRO	0	0.015	0.001	7.971	0.165	0.165	0.000	0.000	0.000	0.000
58	A	58	VAL	0	-0.038	-0.007	9.033	0.091	0.091	0.000	0.000	0.000	0.000
59	A	59	ALA	0	0.071	0.040	9.659	0.029	0.029	0.000	0.000	0.000	0.000
60	A	60	LEU	0	-0.004	-0.003	3.486	-0.701	-0.096	0.360	-0.164	-0.802	0.001
61	A	61	ASN	0	-0.035	-0.029	6.695	0.022	0.022	0.000	0.000	0.000	0.000
62	A	62	GLU	-1	-0.914	-0.955	9.300	0.007	0.007	0.000	0.000	0.000	0.000
63	A	63	ALA	0	0.015	0.011	6.414	-0.154	-0.154	0.000	0.000	0.000	0.000
64	A	64	PHE	0	-0.004	-0.023	3.336	-1.570	-0.758	0.429	-0.295	-0.946	0.001
65	A	65	LYS	1	0.808	0.888	8.207	-0.282	-0.282	0.000	0.000	0.000	0.000
66	A	66	GLU	-1	-0.903	-0.951	10.766	-0.720	-0.720	0.000	0.000	0.000	0.000
67	A	67	LYS	1	0.858	0.932	6.809	1.925	1.925	0.000	0.000	0.000	0.000
68	A	68	LEU	0	-0.017	-0.004	10.184	0.004	0.004	0.000	0.000	0.000	0.000
69	A	69	GLU	-1	-0.846	-0.919	12.588	0.001	0.001	0.000	0.000	0.000	0.000
70	A	70	ALA	0	-0.045	-0.015	13.796	0.012	0.012	0.000	0.000	0.000	0.000
71	A	71	LYS	1	0.773	0.888	11.775	0.553	0.553	0.000	0.000	0.000	0.000
72	A	72	GLY	0	-0.006	0.000	15.348	0.028	0.028	0.000	0.000	0.000	0.000
73	A	73	TRP	0	-0.081	-0.056	14.405	0.070	0.070	0.000	0.000	0.000	0.000
74	A	74	LYS	1	0.882	0.931	17.445	0.004	0.004	0.000	0.000	0.000	0.000
75	A	75	GLU	-1	-0.850	-0.898	19.755	0.064	0.064	0.000	0.000	0.000	0.000
76	A	76	SER	0	-0.054	-0.020	20.626	-0.021	-0.021	0.000	0.000	0.000	0.000
77	A	77	ARG	1	0.956	0.973	22.546	-0.056	-0.056	0.000	0.000	0.000	0.000
78	A	78	THR	0	-0.008	-0.003	25.232	-0.012	-0.012	0.000	0.000	0.000	0.000
79	A	79	ASN	0	0.020	0.006	28.174	0.012	0.012	0.000	0.000	0.000	0.000
80	A	80	TYR	0	-0.001	-0.001	27.987	-0.004	-0.004	0.000	0.000	0.000	0.000
81	A	81	TYR	0	-0.063	-0.047	33.495	0.003	0.003	0.000	0.000	0.000	0.000
82	A	82	VAL	0	-0.011	0.002	33.331	0.000	0.000	0.000	0.000	0.000	0.000
83	A	83	THR	0	0.006	-0.017	36.470	-0.002	-0.002	0.000	0.000	0.000	0.000
84	A	84	ALA	0	0.022	0.007	38.758	0.002	0.002	0.000	0.000	0.000	0.000
85	A	85	ASP	-1	-0.842	-0.910	40.716	0.030	0.030	0.000	0.000	0.000	0.000
86	A	86	PRO	0	0.045	0.007	39.658	0.000	0.000	0.000	0.000	0.000	0.000
87	A	87	LYS	1	0.803	0.883	40.768	-0.025	-0.025	0.000	0.000	0.000	0.000
88	A	88	LEU	0	0.006	0.019	43.084	-0.001	-0.001	0.000	0.000	0.000	0.000
89	A	89	ILE	0	0.023	0.026	36.381	0.000	0.000	0.000	0.000	0.000	0.000
90	A	90	ARG	1	0.929	0.963	38.409	-0.036	-0.036	0.000	0.000	0.000	0.000
91	A	91	GLU	-1	-0.842	-0.920	40.442	0.024	0.024	0.000	0.000	0.000	0.000
92	A	92	THR	0	-0.027	-0.025	40.163	-0.001	-0.001	0.000	0.000	0.000	0.000
93	A	93	LEU	0	-0.038	-0.014	34.884	0.000	0.000	0.000	0.000	0.000	0.000
94	A	94	SER	0	-0.027	0.000	36.457	0.001	0.001	0.000	0.000	0.000	0.000
95	A	95	LEU	0	-0.016	0.002	38.830	-0.003	-0.003	0.000	0.000	0.000	0.000
96	A	96	GLU	-1	-0.847	-0.933	36.652	0.020	0.020	0.000	0.000	0.000	0.000
97	A	97	PRO	0	-0.010	-0.007	34.364	0.000	0.000	0.000	0.000	0.000	0.000
98	A	98	GLU	-1	-0.785	-0.873	37.113	0.026	0.026	0.000	0.000	0.000	0.000
99	A	99	GLU	-1	-0.804	-0.882	40.248	0.015	0.015	0.000	0.000	0.000	0.000
100	A	100	GLN	0	0.007	-0.015	35.796	0.002	0.002	0.000	0.000	0.000	0.000
101	A	101	LYS	1	0.847	0.926	40.028	-0.025	-0.025	0.000	0.000	0.000	0.000
102	A	102	LYS	1	0.822	0.908	41.574	-0.015	-0.015	0.000	0.000	0.000	0.000
103	A	103	VAL	0	-0.012	-0.011	44.084	-0.001	-0.001	0.000	0.000	0.000	0.000
104	A	104	ILE	0	-0.040	-0.022	39.789	0.000	0.000	0.000	0.000	0.000	0.000
105	A	105	GLU	-1	-0.849	-0.945	44.072	0.025	0.025	0.000	0.000	0.000	0.000
106	A	106	ALA	0	-0.061	-0.023	46.512	-0.001	-0.001	0.000	0.000	0.000	0.000
107	A	107	ALA	0	-0.036	-0.015	47.374	-0.001	-0.001	0.000	0.000	0.000	0.000
108	A	108	GLY	0	-0.046	-0.022	49.299	0.000	0.000	0.000	0.000	0.000	0.000
109	A	109	LYS	1	0.811	0.912	44.134	-0.027	-0.027	0.000	0.000	0.000	0.000
110	A	110	GLU	-1	-0.889	-0.944	40.711	0.039	0.039	0.000	0.000	0.000	0.000
111	A	111	ALA	0	0.037	0.021	40.217	0.001	0.001	0.000	0.000	0.000	0.000
112	A	112	LEU	0	0.004	0.010	35.634	0.000	0.000	0.000	0.000	0.000	0.000
113	A	113	LYS	1	0.855	0.917	31.362	-0.049	-0.049	0.000	0.000	0.000	0.000
114	A	114	SER	0	-0.001	0.001	29.601	0.006	0.006	0.000	0.000	0.000	0.000
115	A	115	TYR	0	-0.056	-0.046	24.284	-0.007	-0.007	0.000	0.000	0.000	0.000
116	A	116	ASN	0	0.001	0.019	23.408	-0.001	-0.001	0.000	0.000	0.000	0.000
117	A	117	GLN	0	-0.025	-0.040	20.039	-0.027	-0.027	0.000	0.000	0.000	0.000
118	A	118	THR	0	0.003	-0.018	17.150	0.014	0.014	0.000	0.000	0.000	0.000
119	A	119	ASP	-1	-0.810	-0.899	15.663	0.123	0.123	0.000	0.000	0.000	0.000
120	A	120	PHE	0	-0.010	0.012	12.056	-0.033	-0.033	0.000	0.000	0.000	0.000
121	A	121	VAL	0	-0.024	-0.023	16.393	0.016	0.016	0.000	0.000	0.000	0.000
122	A	122	LYS	1	0.835	0.911	16.611	0.195	0.195	0.000	0.000	0.000	0.000
123	A	123	ASP	-1	-0.833	-0.922	20.056	-0.097	-0.097	0.000	0.000	0.000	0.000
124	A	124	ARG	1	0.771	0.858	22.175	0.005	0.005	0.000	0.000	0.000	0.000
125	A	125	VAL	0	0.021	0.017	16.671	0.011	0.011	0.000	0.000	0.000	0.000
126	A	126	ALA	0	0.009	-0.008	17.722	-0.008	-0.008	0.000	0.000	0.000	0.000
127	A	127	ILE	0	-0.012	-0.003	11.167	0.014	0.014	0.000	0.000	0.000	0.000
128	A	128	GLU	-1	-0.801	-0.874	13.259	0.249	0.249	0.000	0.000	0.000	0.000
129	A	129	VAL	0	0.028	0.007	7.188	0.085	0.085	0.000	0.000	0.000	0.000
130	A	130	GLN	0	0.011	0.017	9.805	0.053	0.053	0.000	0.000	0.000	0.000
131	A	131	PHE	0	-0.023	-0.033	3.507	-0.570	-0.188	0.010	-0.072	-0.320	0.000
132	A	132	GLY	0	0.045	0.026	9.159	-0.086	-0.086	0.000	0.000	0.000	0.000
133	A	133	LYS	1	0.863	0.924	12.978	-0.186	-0.186	0.000	0.000	0.000	0.000
134	A	134	TYR	0	0.073	0.013	14.658	-0.020	-0.020	0.000	0.000	0.000	0.000
135	A	135	SER	0	-0.030	-0.008	15.647	0.003	0.003	0.000	0.000	0.000	0.000
136	A	136	PHE	0	-0.040	-0.013	15.764	-0.022	-0.022	0.000	0.000	0.000	0.000
137	A	137	VAL	0	0.084	0.052	13.209	-0.009	-0.009	0.000	0.000	0.000	0.000
138	A	138	ALA	0	-0.013	0.000	16.049	-0.022	-0.022	0.000	0.000	0.000	0.000
139	A	139	TYR	0	0.012	0.007	19.721	-0.021	-0.021	0.000	0.000	0.000	0.000
140	A	140	ASP	-1	-0.742	-0.867	16.060	0.262	0.262	0.000	0.000	0.000	0.000
141	A	141	LEU	0	-0.021	-0.012	16.484	-0.026	-0.026	0.000	0.000	0.000	0.000
142	A	142	PHE	0	-0.039	-0.029	19.665	-0.022	-0.022	0.000	0.000	0.000	0.000
143	A	143	VAL	0	-0.054	-0.017	22.478	-0.016	-0.016	0.000	0.000	0.000	0.000
144	A	144	LYS	1	0.763	0.882	17.482	-0.237	-0.237	0.000	0.000	0.000	0.000
145	A	145	HIS	0	0.031	0.010	16.156	-0.054	-0.054	0.000	0.000	0.000	0.000
146	A	146	MET	0	-0.014	0.005	21.702	-0.020	-0.020	0.000	0.000	0.000	0.000
147	A	147	ALA	0	0.014	0.005	25.055	-0.012	-0.012	0.000	0.000	0.000	0.000
148	A	148	PHE	0	-0.022	-0.013	21.179	-0.011	-0.011	0.000	0.000	0.000	0.000
149	A	149	TYR	0	0.020	0.012	25.102	-0.009	-0.009	0.000	0.000	0.000	0.000
150	A	150	VAL	0	-0.022	-0.021	26.739	-0.008	-0.008	0.000	0.000	0.000	0.000
151	A	151	SER	0	-0.106	-0.063	28.557	-0.005	-0.005	0.000	0.000	0.000	0.000
152	A	152	ASP	-1	-0.855	-0.909	29.377	0.003	0.003	0.000	0.000	0.000	0.000
153	A	153	LYS	1	0.853	0.927	25.990	-0.045	-0.045	0.000	0.000	0.000	0.000
154	A	154	ILE	0	-0.090	-0.024	19.897	-0.002	-0.002	0.000	0.000	0.000	0.000
155	A	155	ASP	-1	-0.785	-0.844	23.169	-0.008	-0.008	0.000	0.000	0.000	0.000
156	A	156	VAL	0	-0.029	-0.019	18.329	0.004	0.004	0.000	0.000	0.000	0.000
157	A	157	GLY	0	0.028	0.020	18.422	-0.006	-0.006	0.000	0.000	0.000	0.000
158	A	158	VAL	0	-0.043	-0.028	11.946	-0.009	-0.009	0.000	0.000	0.000	0.000
159	A	159	GLU	-1	-0.813	-0.923	12.605	0.402	0.402	0.000	0.000	0.000	0.000
160	A	160	ILE	0	-0.002	0.002	6.432	0.020	0.020	0.000	0.000	0.000	0.000
161	A	161	LEU	0	-0.011	-0.013	7.940	0.062	0.062	0.000	0.000	0.000	0.000
162	A	162	PRO	0	-0.003	0.013	5.087	0.132	0.132	0.000	0.000	0.000	0.000
163	A	163	MET	0	0.041	0.037	6.039	-0.139	-0.139	0.000	0.000	0.000	0.000
164	A	164	LYS	1	0.859	0.923	8.123	-0.228	-0.228	0.000	0.000	0.000	0.000
165	A	165	GLU	-1	-0.852	-0.893	7.178	0.174	0.174	0.000	0.000	0.000	0.000
166	A	166	LEU	0	-0.001	0.026	2.475	-0.370	-0.274	1.105	-0.186	-1.015	-0.001
167	A	167	SER	0	0.024	-0.010	6.712	-0.010	-0.010	0.000	0.000	0.000	0.000
168	A	168	LYS	1	0.808	0.912	9.016	-0.147	-0.147	0.000	0.000	0.000	0.000
169	A	169	GLU	-1	-0.857	-0.897	8.299	0.090	0.090	0.000	0.000	0.000	0.000
170	A	170	MET	0	0.010	0.011	6.708	0.014	0.014	0.000	0.000	0.000	0.000
171	A	171	SER	0	-0.016	-0.041	10.320	-0.035	-0.035	0.000	0.000	0.000	0.000
172	A	172	SER	0	-0.076	-0.048	13.275	0.022	0.022	0.000	0.000	0.000	0.000
173	A	173	GLY	0	-0.013	-0.005	15.916	0.003	0.003	0.000	0.000	0.000	0.000
174	A	174	ILE	0	-0.002	0.013	9.440	-0.017	-0.017	0.000	0.000	0.000	0.000
175	A	175	SER	0	0.019	0.008	10.799	-0.034	-0.034	0.000	0.000	0.000	0.000
176	A	176	TYR	0	0.002	-0.013	10.203	0.001	0.001	0.000	0.000	0.000	0.000
177	A	177	TYR	0	0.016	-0.007	9.620	-0.035	-0.035	0.000	0.000	0.000	0.000
178	A	178	GLU	-1	-0.744	-0.882	11.443	0.232	0.232	0.000	0.000	0.000	0.000
179	A	179	GLY	0	-0.057	-0.021	14.266	-0.031	-0.031	0.000	0.000	0.000	0.000
180	A	180	GLU	-1	-0.855	-0.932	13.852	0.224	0.224	0.000	0.000	0.000	0.000
181	A	181	LEU	0	0.034	0.019	15.104	-0.024	-0.024	0.000	0.000	0.000	0.000
182	A	182	TYR	0	-0.031	-0.012	16.958	-0.027	-0.027	0.000	0.000	0.000	0.000
183	A	183	ASN	0	-0.056	-0.048	18.280	-0.035	-0.035	0.000	0.000	0.000	0.000
184	A	184	VAL	0	0.007	0.031	19.071	-0.011	-0.011	0.000	0.000	0.000	0.000
185	A	185	ILE	0	0.026	0.009	20.754	-0.015	-0.015	0.000	0.000	0.000	0.000
186	A	186	ARG	1	0.826	0.915	22.553	-0.121	-0.121	0.000	0.000	0.000	0.000
187	A	187	GLN	0	-0.070	-0.038	23.825	-0.013	-0.013	0.000	0.000	0.000	0.000
188	A	188	GLY	0	-0.006	0.009	27.008	-0.005	-0.005	0.000	0.000	0.000	0.000
189	A	189	ARG	1	0.965	0.956	25.204	-0.028	-0.028	0.000	0.000	0.000	0.000
190	A	190	GLY	0	0.017	0.000	26.188	-0.005	-0.005	0.000	0.000	0.000	0.000
191	A	191	VAL	0	-0.034	0.019	26.403	-0.003	-0.003	0.000	0.000	0.000	0.000
192	A	192	PRO	0	0.057	0.022	22.256	0.003	0.003	0.000	0.000	0.000	0.000
193	A	193	ALA	0	-0.002	-0.011	25.304	-0.002	-0.002	0.000	0.000	0.000	0.000
194	A	194	VAL	0	0.011	-0.002	22.712	-0.005	-0.005	0.000	0.000	0.000	0.000
195	A	195	PRO	0	0.004	0.018	22.537	0.010	0.010	0.000	0.000	0.000	0.000
196	A	196	LEU	0	-0.024	-0.012	18.174	0.011	0.011	0.000	0.000	0.000	0.000
197	A	197	VAL	0	0.016	0.009	13.442	-0.021	-0.021	0.000	0.000	0.000	0.000
198	A	198	LEU	0	-0.001	0.016	13.387	0.047	0.047	0.000	0.000	0.000	0.000
199	A	199	ILE	0	0.013	-0.006	7.741	-0.073	-0.073	0.000	0.000	0.000	0.000
200	A	200	GLY	0	0.041	0.018	7.977	0.223	0.223	0.000	0.000	0.000	0.000
201	A	201	ILE	0	0.014	-0.001	2.726	-1.247	-0.759	2.549	-0.492	-2.545	0.002
202	A	202	ALA	0	0.026	-0.012	3.046	-1.607	-0.479	0.253	-0.429	-0.952	-0.004
203	A	203	PRO	0	-0.031	0.006	2.210	-2.734	-1.522	3.776	-1.194	-3.793	0.002

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