FMO DATABASE

FMODB ID: 94722

Calculation Name: 2YR1-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2YR1

Chain ID: A

ChEMBL ID:

UniProt ID: Q5KY94

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	257
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3497623.716602
FMO2-HF: Nuclear repulsion	3396726.562656
FMO2-HF: Total energy	-100897.153947
FMO2-MP2: Total energy	-101189.093443

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.
-22.091	-34.934	29.758	-9.875	-7.04	0.073

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 : 0.065 / q_NPA : 0.052

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	0.012	0.031	3.864	-2.537	-0.972	-0.005	-0.832	-0.728	0.002
4	A	4	SER	0	0.000	-0.005	6.616	0.592	0.592	0.000	0.000	0.000	0.000
5	A	5	PRO	0	-0.004	0.017	5.607	-0.691	-0.691	0.000	0.000	0.000	0.000
6	A	6	LYS	1	0.911	0.953	6.645	1.116	1.116	0.000	0.000	0.000	0.000
7	A	7	ALA	0	-0.004	0.017	9.211	0.113	0.113	0.000	0.000	0.000	0.000
8	A	8	ILE	0	0.001	-0.006	10.652	0.191	0.191	0.000	0.000	0.000	0.000
9	A	9	LYS	1	0.858	0.952	14.482	0.348	0.348	0.000	0.000	0.000	0.000
10	A	10	VAL	0	0.038	0.012	17.034	0.036	0.036	0.000	0.000	0.000	0.000
11	A	11	ARG	1	0.841	0.898	20.168	0.215	0.215	0.000	0.000	0.000	0.000
12	A	12	ASN	0	-0.055	-0.031	20.691	0.008	0.008	0.000	0.000	0.000	0.000
13	A	13	ILE	0	0.033	0.036	17.051	0.002	0.002	0.000	0.000	0.000	0.000
14	A	14	TRP	0	-0.037	-0.041	12.586	-0.041	-0.041	0.000	0.000	0.000	0.000
15	A	15	ILE	0	0.066	0.030	13.600	-0.026	-0.026	0.000	0.000	0.000	0.000
16	A	16	GLY	0	0.071	0.016	9.847	0.012	0.012	0.000	0.000	0.000	0.000
17	A	17	GLY	0	-0.017	-0.005	7.829	-0.593	-0.593	0.000	0.000	0.000	0.000
18	A	18	THR	0	-0.016	-0.027	5.345	-0.418	-0.418	0.000	0.000	0.000	0.000
19	A	19	GLU	-1	-0.865	-0.916	7.384	-0.229	-0.229	0.000	0.000	0.000	0.000
20	A	20	PRO	0	-0.013	-0.002	10.394	-0.160	-0.160	0.000	0.000	0.000	0.000
21	A	21	CYS	0	-0.020	0.006	12.578	0.187	0.187	0.000	0.000	0.000	0.000
22	A	22	ILE	0	-0.006	-0.025	15.957	-0.026	-0.026	0.000	0.000	0.000	0.000
23	A	23	CYS	0	-0.020	-0.003	19.174	0.035	0.035	0.000	0.000	0.000	0.000
24	A	24	ALA	0	0.028	0.011	21.835	0.013	0.013	0.000	0.000	0.000	0.000
25	A	25	PRO	0	-0.055	-0.018	25.405	-0.004	-0.004	0.000	0.000	0.000	0.000
26	A	26	VAL	0	-0.008	-0.005	28.203	0.018	0.018	0.000	0.000	0.000	0.000
27	A	27	VAL	0	-0.012	-0.010	31.683	-0.008	-0.008	0.000	0.000	0.000	0.000
28	A	28	GLY	0	0.044	0.006	34.391	0.010	0.010	0.000	0.000	0.000	0.000
29	A	29	GLU	-1	-0.829	-0.890	38.072	-0.104	-0.104	0.000	0.000	0.000	0.000
30	A	30	ASP	-1	-0.817	-0.924	41.233	-0.097	-0.097	0.000	0.000	0.000	0.000
31	A	31	ASP	-1	-0.756	-0.822	40.703	-0.108	-0.108	0.000	0.000	0.000	0.000
32	A	32	ARG	1	0.849	0.896	40.809	0.086	0.086	0.000	0.000	0.000	0.000
33	A	33	LYS	1	0.766	0.890	39.652	0.110	0.110	0.000	0.000	0.000	0.000
34	A	34	VAL	0	0.064	0.035	35.441	0.000	0.000	0.000	0.000	0.000	0.000
35	A	35	LEU	0	0.022	0.012	36.155	-0.005	-0.005	0.000	0.000	0.000	0.000
36	A	36	ARG	1	0.864	0.933	37.310	0.083	0.083	0.000	0.000	0.000	0.000
37	A	37	GLU	-1	-0.826	-0.908	34.202	-0.113	-0.113	0.000	0.000	0.000	0.000
38	A	38	ALA	0	0.010	0.006	32.515	-0.006	-0.006	0.000	0.000	0.000	0.000
39	A	39	GLU	-1	-0.828	-0.904	32.465	-0.089	-0.089	0.000	0.000	0.000	0.000
40	A	40	GLU	-1	-0.914	-0.968	33.167	-0.082	-0.082	0.000	0.000	0.000	0.000
41	A	41	VAL	0	-0.087	-0.047	28.629	0.001	0.001	0.000	0.000	0.000	0.000
42	A	42	CYS	0	-0.038	-0.016	28.415	-0.017	-0.017	0.000	0.000	0.000	0.000
43	A	43	ARG	1	0.843	0.938	29.901	0.072	0.072	0.000	0.000	0.000	0.000
44	A	44	LYS	1	0.776	0.878	26.986	0.098	0.098	0.000	0.000	0.000	0.000
45	A	45	GLN	0	0.005	-0.002	24.129	-0.002	-0.002	0.000	0.000	0.000	0.000
46	A	46	PRO	0	-0.012	0.009	22.467	-0.008	-0.008	0.000	0.000	0.000	0.000
47	A	47	ASP	-1	-0.824	-0.890	18.571	-0.339	-0.339	0.000	0.000	0.000	0.000
48	A	48	LEU	0	-0.030	-0.020	18.128	-0.027	-0.027	0.000	0.000	0.000	0.000
49	A	49	LEU	0	0.070	0.032	22.231	0.022	0.022	0.000	0.000	0.000	0.000
50	A	50	GLU	-1	-0.811	-0.917	25.348	-0.313	-0.313	0.000	0.000	0.000	0.000
51	A	51	TRP	0	0.030	0.017	26.925	0.023	0.023	0.000	0.000	0.000	0.000
52	A	52	ARG	1	0.758	0.858	29.179	0.224	0.224	0.000	0.000	0.000	0.000
53	A	53	ALA	0	0.039	0.023	31.862	0.016	0.016	0.000	0.000	0.000	0.000
54	A	54	ASP	-1	-0.710	-0.842	32.845	-0.200	-0.200	0.000	0.000	0.000	0.000
55	A	55	PHE	0	0.004	-0.013	33.409	0.009	0.009	0.000	0.000	0.000	0.000
56	A	56	PHE	0	-0.017	0.005	37.495	0.011	0.011	0.000	0.000	0.000	0.000
57	A	57	ARG	1	0.864	0.908	39.493	0.100	0.100	0.000	0.000	0.000	0.000
58	A	58	ALA	0	-0.063	-0.049	42.385	0.008	0.008	0.000	0.000	0.000	0.000
59	A	59	ILE	0	0.015	0.004	38.164	0.001	0.001	0.000	0.000	0.000	0.000
60	A	60	ASP	-1	-0.891	-0.948	41.378	-0.122	-0.122	0.000	0.000	0.000	0.000
61	A	61	ASP	-1	-0.824	-0.891	44.020	-0.097	-0.097	0.000	0.000	0.000	0.000
62	A	62	GLN	0	0.041	-0.003	40.982	-0.002	-0.002	0.000	0.000	0.000	0.000
63	A	63	GLU	-1	-0.890	-0.919	41.788	-0.094	-0.094	0.000	0.000	0.000	0.000
64	A	64	ARG	1	0.760	0.851	43.110	0.094	0.094	0.000	0.000	0.000	0.000
65	A	65	VAL	0	0.016	0.023	37.386	-0.002	-0.002	0.000	0.000	0.000	0.000
66	A	66	LEU	0	-0.008	0.009	38.273	-0.006	-0.006	0.000	0.000	0.000	0.000
67	A	67	ALA	0	-0.010	-0.009	38.793	-0.002	-0.002	0.000	0.000	0.000	0.000
68	A	68	THR	0	0.001	-0.041	37.338	0.000	0.000	0.000	0.000	0.000	0.000
69	A	69	ALA	0	-0.033	-0.017	34.467	-0.003	-0.003	0.000	0.000	0.000	0.000
70	A	70	ASN	0	-0.026	-0.010	34.770	-0.001	-0.001	0.000	0.000	0.000	0.000
71	A	71	GLY	0	0.039	0.017	36.660	0.002	0.002	0.000	0.000	0.000	0.000
72	A	72	LEU	0	-0.011	-0.017	31.897	0.002	0.002	0.000	0.000	0.000	0.000
73	A	73	ARG	1	0.748	0.860	27.640	0.206	0.206	0.000	0.000	0.000	0.000
74	A	74	ASN	0	-0.061	-0.030	32.866	0.003	0.003	0.000	0.000	0.000	0.000
75	A	75	ILE	0	-0.037	-0.007	33.003	0.007	0.007	0.000	0.000	0.000	0.000
76	A	76	ALA	0	0.018	0.006	29.006	0.004	0.004	0.000	0.000	0.000	0.000
77	A	77	GLY	0	0.003	-0.003	29.173	-0.014	-0.014	0.000	0.000	0.000	0.000
78	A	78	GLU	-1	-0.838	-0.912	25.759	-0.205	-0.205	0.000	0.000	0.000	0.000
79	A	79	ILE	0	0.013	0.019	24.137	-0.025	-0.025	0.000	0.000	0.000	0.000
80	A	80	PRO	0	-0.043	-0.019	20.995	0.006	0.006	0.000	0.000	0.000	0.000
81	A	81	ILE	0	-0.033	-0.016	24.133	-0.006	-0.006	0.000	0.000	0.000	0.000
82	A	82	LEU	0	-0.021	-0.008	22.645	-0.011	-0.011	0.000	0.000	0.000	0.000
83	A	83	PHE	0	0.017	0.004	25.693	0.021	0.021	0.000	0.000	0.000	0.000
84	A	84	THR	0	-0.030	-0.034	27.139	-0.023	-0.023	0.000	0.000	0.000	0.000
85	A	85	ILE	0	-0.003	-0.002	29.531	0.018	0.018	0.000	0.000	0.000	0.000
86	A	86	ARG	1	0.695	0.825	25.814	0.308	0.308	0.000	0.000	0.000	0.000
87	A	87	SER	0	0.016	-0.011	31.593	0.022	0.022	0.000	0.000	0.000	0.000
88	A	88	GLU	-1	-0.883	-0.940	33.618	-0.152	-0.152	0.000	0.000	0.000	0.000
89	A	89	ARG	1	0.839	0.900	32.020	0.217	0.217	0.000	0.000	0.000	0.000
90	A	90	GLU	-1	-0.818	-0.897	28.874	-0.285	-0.285	0.000	0.000	0.000	0.000
91	A	91	GLY	0	0.028	0.010	30.528	-0.017	-0.017	0.000	0.000	0.000	0.000
92	A	92	GLY	0	-0.035	-0.017	32.609	-0.001	-0.001	0.000	0.000	0.000	0.000
93	A	93	GLN	0	-0.066	-0.026	34.334	0.016	0.016	0.000	0.000	0.000	0.000
94	A	94	PRO	0	0.010	0.013	37.736	-0.004	-0.004	0.000	0.000	0.000	0.000
95	A	95	ILE	0	-0.010	-0.005	37.247	0.001	0.001	0.000	0.000	0.000	0.000
96	A	96	PRO	0	-0.041	-0.008	40.963	0.002	0.002	0.000	0.000	0.000	0.000
97	A	97	LEU	0	-0.014	0.008	39.486	0.004	0.004	0.000	0.000	0.000	0.000
98	A	98	ASN	0	0.010	-0.019	41.155	-0.011	-0.011	0.000	0.000	0.000	0.000
99	A	99	GLU	-1	-0.753	-0.854	36.184	-0.191	-0.191	0.000	0.000	0.000	0.000
100	A	100	ALA	0	0.019	0.015	37.893	-0.007	-0.007	0.000	0.000	0.000	0.000
101	A	101	GLU	-1	-0.797	-0.877	39.852	-0.133	-0.133	0.000	0.000	0.000	0.000
102	A	102	VAL	0	0.015	0.012	34.611	-0.003	-0.003	0.000	0.000	0.000	0.000
103	A	103	ARG	1	0.805	0.890	34.025	0.184	0.184	0.000	0.000	0.000	0.000
104	A	104	ARG	1	0.891	0.926	35.792	0.130	0.130	0.000	0.000	0.000	0.000
105	A	105	LEU	0	-0.016	-0.008	36.802	0.002	0.002	0.000	0.000	0.000	0.000
106	A	106	ILE	0	0.001	-0.006	31.037	-0.002	-0.002	0.000	0.000	0.000	0.000
107	A	107	GLU	-1	-0.788	-0.885	33.557	-0.165	-0.165	0.000	0.000	0.000	0.000
108	A	108	ALA	0	-0.043	-0.017	35.306	0.002	0.002	0.000	0.000	0.000	0.000
109	A	109	ILE	0	-0.014	0.004	32.685	0.005	0.005	0.000	0.000	0.000	0.000
110	A	110	CYS	0	-0.043	-0.023	30.790	-0.010	-0.010	0.000	0.000	0.000	0.000
111	A	111	ARG	1	0.876	0.902	32.380	0.160	0.160	0.000	0.000	0.000	0.000
112	A	112	SER	0	-0.089	-0.045	35.144	0.012	0.012	0.000	0.000	0.000	0.000
113	A	113	GLY	0	-0.023	-0.005	32.038	0.007	0.007	0.000	0.000	0.000	0.000
114	A	114	ALA	0	-0.011	-0.001	31.844	-0.002	-0.002	0.000	0.000	0.000	0.000
115	A	115	ILE	0	-0.039	-0.011	28.691	-0.002	-0.002	0.000	0.000	0.000	0.000
116	A	116	ASP	-1	-0.691	-0.835	24.272	-0.268	-0.268	0.000	0.000	0.000	0.000
117	A	117	LEU	0	-0.052	-0.020	20.262	-0.036	-0.036	0.000	0.000	0.000	0.000
118	A	118	VAL	0	0.047	0.024	24.241	0.034	0.034	0.000	0.000	0.000	0.000
119	A	119	ASP	-1	-0.737	-0.809	24.397	-0.429	-0.429	0.000	0.000	0.000	0.000
120	A	120	TYR	0	0.025	0.010	25.751	0.036	0.036	0.000	0.000	0.000	0.000
121	A	121	GLU	-1	-0.744	-0.864	26.283	-0.313	-0.313	0.000	0.000	0.000	0.000
122	A	122	LEU	0	0.005	-0.014	23.865	0.015	0.015	0.000	0.000	0.000	0.000
123	A	123	ALA	0	-0.047	-0.028	27.133	0.012	0.012	0.000	0.000	0.000	0.000
124	A	124	TYR	0	0.000	0.012	30.489	0.017	0.017	0.000	0.000	0.000	0.000
125	A	125	GLY	0	0.014	0.001	29.566	0.011	0.011	0.000	0.000	0.000	0.000
126	A	126	GLU	-1	-0.880	-0.923	30.321	-0.195	-0.195	0.000	0.000	0.000	0.000
127	A	127	ARG	1	0.778	0.844	32.568	0.189	0.189	0.000	0.000	0.000	0.000
128	A	128	ILE	0	-0.006	0.009	26.476	-0.001	-0.001	0.000	0.000	0.000	0.000
129	A	129	ALA	0	-0.003	-0.002	29.338	-0.007	-0.007	0.000	0.000	0.000	0.000
130	A	130	ASP	-1	-0.872	-0.931	30.348	-0.195	-0.195	0.000	0.000	0.000	0.000
131	A	131	VAL	0	0.076	0.017	28.887	0.001	0.001	0.000	0.000	0.000	0.000
132	A	132	ARG	1	0.800	0.912	22.171	0.389	0.389	0.000	0.000	0.000	0.000
133	A	133	ARG	1	0.836	0.897	26.589	0.273	0.273	0.000	0.000	0.000	0.000
134	A	134	MET	0	0.024	0.058	30.450	0.000	0.000	0.000	0.000	0.000	0.000
135	A	135	THR	0	-0.007	-0.032	26.857	-0.001	-0.001	0.000	0.000	0.000	0.000
136	A	136	GLU	-1	-0.870	-0.909	26.229	-0.296	-0.296	0.000	0.000	0.000	0.000
137	A	137	GLU	-1	-0.974	-0.988	27.886	-0.178	-0.178	0.000	0.000	0.000	0.000
138	A	138	CYS	0	-0.093	-0.031	30.054	0.017	0.017	0.000	0.000	0.000	0.000
139	A	139	SER	0	-0.066	-0.031	26.052	0.000	0.000	0.000	0.000	0.000	0.000
140	A	140	VAL	0	-0.046	-0.007	25.423	-0.015	-0.015	0.000	0.000	0.000	0.000
141	A	141	TRP	0	-0.008	-0.009	18.883	-0.037	-0.037	0.000	0.000	0.000	0.000
142	A	142	LEU	0	-0.007	-0.018	22.273	0.020	0.020	0.000	0.000	0.000	0.000
143	A	143	VAL	0	-0.004	-0.008	19.960	-0.050	-0.050	0.000	0.000	0.000	0.000
144	A	144	VAL	0	0.013	0.010	21.276	0.046	0.046	0.000	0.000	0.000	0.000
145	A	145	SER	0	-0.079	-0.068	21.738	-0.036	-0.036	0.000	0.000	0.000	0.000
146	A	146	ARG	1	0.840	0.926	23.676	0.333	0.333	0.000	0.000	0.000	0.000
147	A	147	HIS	0	-0.004	-0.014	24.569	-0.043	-0.043	0.000	0.000	0.000	0.000
148	A	148	TYR	0	-0.066	-0.063	25.205	0.037	0.037	0.000	0.000	0.000	0.000
149	A	149	PHE	0	0.045	0.000	28.523	0.000	0.000	0.000	0.000	0.000	0.000
150	A	150	ASP	-1	-0.877	-0.928	30.661	-0.179	-0.179	0.000	0.000	0.000	0.000
151	A	151	GLY	0	-0.070	-0.035	30.193	0.017	0.017	0.000	0.000	0.000	0.000
152	A	152	THR	0	0.019	0.019	24.110	-0.025	-0.025	0.000	0.000	0.000	0.000
153	A	153	PRO	0	-0.003	0.019	25.249	0.018	0.018	0.000	0.000	0.000	0.000
154	A	154	ARG	1	0.979	0.972	25.139	0.214	0.214	0.000	0.000	0.000	0.000
155	A	155	LYS	1	0.853	0.891	18.799	0.427	0.427	0.000	0.000	0.000	0.000
156	A	156	GLU	-1	-0.934	-0.975	21.148	-0.354	-0.354	0.000	0.000	0.000	0.000
157	A	157	THR	0	0.045	0.026	22.692	-0.012	-0.012	0.000	0.000	0.000	0.000
158	A	158	LEU	0	0.017	0.017	20.458	-0.008	-0.008	0.000	0.000	0.000	0.000
159	A	159	LEU	0	0.022	0.016	16.623	-0.033	-0.033	0.000	0.000	0.000	0.000
160	A	160	ALA	0	-0.044	-0.015	19.642	-0.016	-0.016	0.000	0.000	0.000	0.000
161	A	161	ASP	-1	-0.760	-0.861	22.489	-0.361	-0.361	0.000	0.000	0.000	0.000
162	A	162	MET	0	-0.016	-0.014	16.856	-0.034	-0.034	0.000	0.000	0.000	0.000
163	A	163	ARG	1	0.856	0.911	17.823	0.463	0.463	0.000	0.000	0.000	0.000
164	A	164	GLN	0	-0.006	0.004	19.676	-0.001	-0.001	0.000	0.000	0.000	0.000
165	A	165	ALA	0	0.016	0.004	20.201	0.021	0.021	0.000	0.000	0.000	0.000
166	A	166	GLU	-1	-0.768	-0.887	15.594	-0.757	-0.757	0.000	0.000	0.000	0.000
167	A	167	ARG	1	0.879	0.940	19.761	0.442	0.442	0.000	0.000	0.000	0.000
168	A	168	TYR	0	-0.046	-0.022	22.853	0.034	0.034	0.000	0.000	0.000	0.000
169	A	169	GLY	0	-0.002	0.005	22.513	0.025	0.025	0.000	0.000	0.000	0.000
170	A	170	ALA	0	-0.031	-0.011	19.979	0.006	0.006	0.000	0.000	0.000	0.000
171	A	171	ASP	-1	-0.782	-0.878	18.359	-0.522	-0.522	0.000	0.000	0.000	0.000
172	A	172	ILE	0	-0.044	-0.032	15.705	-0.101	-0.101	0.000	0.000	0.000	0.000
173	A	173	ALA	0	0.035	0.037	16.362	0.090	0.090	0.000	0.000	0.000	0.000
174	A	174	LYS	1	0.795	0.870	17.103	0.353	0.353	0.000	0.000	0.000	0.000
175	A	175	VAL	0	-0.024	-0.012	19.029	0.055	0.055	0.000	0.000	0.000	0.000
176	A	176	ALA	0	0.020	0.009	20.531	-0.031	-0.031	0.000	0.000	0.000	0.000
177	A	177	VAL	0	-0.007	-0.005	22.567	0.022	0.022	0.000	0.000	0.000	0.000
178	A	178	MET	0	0.036	0.024	25.111	0.000	0.000	0.000	0.000	0.000	0.000
179	A	179	PRO	0	-0.029	-0.008	24.933	0.008	0.008	0.000	0.000	0.000	0.000
180	A	180	LYS	1	0.813	0.879	26.979	0.195	0.195	0.000	0.000	0.000	0.000
181	A	181	SER	0	-0.047	-0.033	28.018	0.018	0.018	0.000	0.000	0.000	0.000
182	A	182	PRO	0	0.051	-0.008	24.718	-0.017	-0.017	0.000	0.000	0.000	0.000
183	A	183	GLU	-1	-0.874	-0.924	23.306	-0.242	-0.242	0.000	0.000	0.000	0.000
184	A	184	ASP	-1	-0.808	-0.884	23.121	-0.246	-0.246	0.000	0.000	0.000	0.000
185	A	185	VAL	0	0.001	-0.008	19.667	-0.036	-0.036	0.000	0.000	0.000	0.000
186	A	186	LEU	0	-0.021	0.001	18.744	-0.053	-0.053	0.000	0.000	0.000	0.000
187	A	187	VAL	0	0.023	0.008	18.394	-0.059	-0.059	0.000	0.000	0.000	0.000
188	A	188	LEU	0	0.025	0.016	17.901	-0.037	-0.037	0.000	0.000	0.000	0.000
189	A	189	LEU	0	-0.030	0.015	14.206	-0.082	-0.082	0.000	0.000	0.000	0.000
190	A	190	GLN	0	0.000	-0.012	14.088	-0.095	-0.095	0.000	0.000	0.000	0.000
191	A	191	ALA	0	0.009	0.005	15.286	-0.055	-0.055	0.000	0.000	0.000	0.000
192	A	192	THR	0	-0.059	-0.023	12.389	-0.018	-0.018	0.000	0.000	0.000	0.000
193	A	193	GLU	-1	-0.735	-0.845	8.378	-2.011	-2.011	0.000	0.000	0.000	0.000
194	A	194	GLU	-1	-0.847	-0.907	11.117	-0.585	-0.585	0.000	0.000	0.000	0.000
195	A	195	ALA	0	0.040	0.012	13.146	-0.023	-0.023	0.000	0.000	0.000	0.000
196	A	196	ARG	1	0.727	0.849	4.579	3.733	3.819	-0.001	-0.006	-0.079	0.000
197	A	197	ARG	1	0.812	0.889	7.370	0.979	0.979	0.000	0.000	0.000	0.000
198	A	198	GLU	-1	-0.896	-0.923	10.274	-0.409	-0.409	0.000	0.000	0.000	0.000
199	A	199	LEU	0	-0.043	-0.009	12.725	0.089	0.089	0.000	0.000	0.000	0.000
200	A	200	ALA	0	-0.043	-0.027	11.357	-0.165	-0.165	0.000	0.000	0.000	0.000
201	A	201	ILE	0	-0.081	-0.028	11.614	-0.150	-0.150	0.000	0.000	0.000	0.000
202	A	202	PRO	0	-0.031	-0.027	11.252	-0.135	-0.135	0.000	0.000	0.000	0.000
203	A	203	LEU	0	0.017	0.021	11.220	0.177	0.177	0.000	0.000	0.000	0.000
204	A	204	ILE	0	-0.051	-0.014	13.743	-0.065	-0.065	0.000	0.000	0.000	0.000
205	A	205	THR	0	0.007	-0.025	15.452	0.059	0.059	0.000	0.000	0.000	0.000
206	A	206	MET	0	-0.031	-0.021	17.313	-0.003	-0.003	0.000	0.000	0.000	0.000
207	A	207	ALA	0	0.019	0.036	19.910	0.030	0.030	0.000	0.000	0.000	0.000
208	A	208	MET	0	-0.058	-0.022	22.412	0.006	0.006	0.000	0.000	0.000	0.000
209	A	209	GLY	0	0.033	-0.002	25.608	0.014	0.014	0.000	0.000	0.000	0.000
210	A	210	GLY	0	-0.011	-0.018	26.232	-0.011	-0.011	0.000	0.000	0.000	0.000
211	A	211	LEU	0	-0.027	-0.007	25.941	-0.001	-0.001	0.000	0.000	0.000	0.000
212	A	212	GLY	0	0.058	0.027	22.973	-0.008	-0.008	0.000	0.000	0.000	0.000
213	A	213	ALA	0	0.005	0.004	21.373	-0.036	-0.036	0.000	0.000	0.000	0.000
214	A	214	ILE	0	0.046	0.020	17.565	-0.021	-0.021	0.000	0.000	0.000	0.000
215	A	215	THR	0	0.036	0.013	16.896	-0.042	-0.042	0.000	0.000	0.000	0.000
216	A	216	ARG	1	0.828	0.931	16.366	0.238	0.238	0.000	0.000	0.000	0.000
217	A	217	LEU	0	-0.001	0.017	17.030	-0.009	-0.009	0.000	0.000	0.000	0.000
218	A	218	ALA	0	0.051	0.017	13.348	0.021	0.021	0.000	0.000	0.000	0.000
219	A	219	GLY	0	0.017	0.015	12.115	-0.106	-0.106	0.000	0.000	0.000	0.000
220	A	220	TRP	0	0.019	0.004	7.336	-0.145	-0.145	0.000	0.000	0.000	0.000
221	A	221	LEU	0	-0.033	-0.015	7.566	-0.524	-0.524	0.000	0.000	0.000	0.000
222	A	222	PHE	0	-0.040	-0.020	7.526	-0.233	-0.233	0.000	0.000	0.000	0.000
223	A	223	GLY	0	0.053	0.022	8.694	0.061	0.061	0.000	0.000	0.000	0.000
224	A	224	SER	0	-0.041	-0.016	9.609	0.029	0.029	0.000	0.000	0.000	0.000
225	A	225	ALA	0	0.014	-0.006	11.430	-0.031	-0.031	0.000	0.000	0.000	0.000
226	A	226	VAL	0	-0.039	-0.017	12.366	0.084	0.084	0.000	0.000	0.000	0.000
227	A	227	THR	0	-0.027	-0.017	15.857	0.032	0.032	0.000	0.000	0.000	0.000
228	A	228	PHE	0	0.001	-0.010	17.805	0.026	0.026	0.000	0.000	0.000	0.000
229	A	229	ALA	0	-0.001	-0.004	21.644	0.014	0.014	0.000	0.000	0.000	0.000
230	A	230	VAL	0	-0.017	-0.012	23.877	0.001	0.001	0.000	0.000	0.000	0.000
231	A	231	GLY	0	0.051	0.018	27.431	0.010	0.010	0.000	0.000	0.000	0.000
232	A	232	ASN	0	-0.020	-0.013	28.652	0.011	0.011	0.000	0.000	0.000	0.000
233	A	233	GLN	0	0.020	0.013	31.714	0.011	0.011	0.000	0.000	0.000	0.000
234	A	234	SER	0	-0.035	-0.028	29.091	-0.010	-0.010	0.000	0.000	0.000	0.000
235	A	235	SER	0	0.007	0.006	27.716	0.007	0.007	0.000	0.000	0.000	0.000
236	A	236	ALA	0	0.011	-0.002	26.603	-0.006	-0.006	0.000	0.000	0.000	0.000
237	A	237	PRO	0	0.037	0.022	28.118	0.003	0.003	0.000	0.000	0.000	0.000
238	A	238	GLY	0	0.020	-0.003	26.796	-0.018	-0.018	0.000	0.000	0.000	0.000
239	A	239	GLN	0	0.010	0.032	24.688	0.007	0.007	0.000	0.000	0.000	0.000
240	A	240	ILE	0	0.011	0.016	23.472	0.020	0.020	0.000	0.000	0.000	0.000
241	A	241	PRO	0	0.056	0.023	25.059	-0.022	-0.022	0.000	0.000	0.000	0.000
242	A	242	ILE	0	0.048	0.022	22.425	-0.003	-0.003	0.000	0.000	0.000	0.000
243	A	243	ASP	-1	-0.811	-0.886	22.571	-0.093	-0.093	0.000	0.000	0.000	0.000
244	A	244	ASP	-1	-0.865	-0.924	23.137	-0.060	-0.060	0.000	0.000	0.000	0.000
245	A	245	VAL	0	-0.023	-0.018	18.786	0.006	0.006	0.000	0.000	0.000	0.000
246	A	246	ARG	1	0.869	0.902	18.056	0.220	0.220	0.000	0.000	0.000	0.000
247	A	247	THR	0	-0.039	-0.006	18.510	0.042	0.042	0.000	0.000	0.000	0.000
248	A	248	VAL	0	-0.013	-0.021	17.416	0.040	0.040	0.000	0.000	0.000	0.000
249	A	249	LEU	0	-0.004	0.011	13.639	0.027	0.027	0.000	0.000	0.000	0.000
250	A	250	SER	0	0.020	0.007	13.938	0.056	0.056	0.000	0.000	0.000	0.000
251	A	251	ILE	0	-0.036	-0.006	14.883	0.115	0.115	0.000	0.000	0.000	0.000
252	A	252	LEU	0	0.001	0.003	11.978	0.097	0.097	0.000	0.000	0.000	0.000
253	A	253	GLN	0	-0.040	-0.031	9.834	0.106	0.106	0.000	0.000	0.000	0.000
254	A	254	THR	0	-0.063	-0.043	9.988	0.316	0.316	0.000	0.000	0.000	0.000
255	A	255	TYR	0	-0.043	-0.018	12.480	0.195	0.195	0.000	0.000	0.000	0.000
256	A	256	SER	0	-0.040	-0.021	8.326	-0.052	-0.052	0.000	0.000	0.000	0.000
257	A	257	ARG	1	0.833	0.893	2.132	-19.714	-34.208	29.764	-9.037	-6.233	0.071

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