FMO DATABASE

FMODB ID: LZG69

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	OptHSide
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	-3492529.824112
FMO2-HF: Nuclear repulsion	3391633.751618
FMO2-HF: Total energy	-100896.072494
FMO2-MP2: Total energy	-101188.183787

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.
-15.559	-26.873	24.045	-7.232	-5.499	0.039

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 : 0.019 / q_NPA : 0.016

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	0.003	0.001	3.815	-2.074	-0.647	0.009	-0.686	-0.750	0.002
4	A	4	SER	0	-0.006	-0.015	6.279	0.525	0.525	0.000	0.000	0.000	0.000
5	A	5	PRO	0	0.011	0.018	5.847	-0.675	-0.675	0.000	0.000	0.000	0.000
6	A	6	LYS	1	0.937	0.964	6.880	1.015	1.015	0.000	0.000	0.000	0.000
7	A	7	ALA	0	-0.018	0.009	8.924	0.176	0.176	0.000	0.000	0.000	0.000
8	A	8	ILE	0	0.014	0.006	10.543	0.184	0.184	0.000	0.000	0.000	0.000
9	A	9	LYS	1	0.880	0.969	14.324	0.366	0.366	0.000	0.000	0.000	0.000
10	A	10	VAL	0	0.036	0.011	16.777	0.043	0.043	0.000	0.000	0.000	0.000
11	A	11	ARG	1	0.816	0.880	19.828	0.229	0.229	0.000	0.000	0.000	0.000
12	A	12	ASN	0	-0.051	-0.050	20.264	0.019	0.019	0.000	0.000	0.000	0.000
13	A	13	ILE	0	0.043	0.037	17.047	0.009	0.009	0.000	0.000	0.000	0.000
14	A	14	TRP	0	-0.054	-0.032	12.348	-0.042	-0.042	0.000	0.000	0.000	0.000
15	A	15	ILE	0	0.069	0.032	13.554	-0.029	-0.029	0.000	0.000	0.000	0.000
16	A	16	GLY	0	0.078	0.019	9.950	0.017	0.017	0.000	0.000	0.000	0.000
17	A	17	GLY	0	-0.044	-0.012	7.788	-0.620	-0.620	0.000	0.000	0.000	0.000
18	A	18	THR	0	-0.012	-0.009	5.571	-0.586	-0.586	0.000	0.000	0.000	0.000
19	A	19	GLU	-1	-0.857	-0.919	7.367	-0.140	-0.140	0.000	0.000	0.000	0.000
20	A	20	PRO	0	-0.003	0.009	10.255	-0.170	-0.170	0.000	0.000	0.000	0.000
21	A	21	CYS	0	-0.034	-0.001	12.282	0.155	0.155	0.000	0.000	0.000	0.000
22	A	22	ILE	0	-0.005	-0.025	15.709	-0.008	-0.008	0.000	0.000	0.000	0.000
23	A	23	CYS	0	-0.030	-0.012	18.953	0.024	0.024	0.000	0.000	0.000	0.000
24	A	24	ALA	0	0.009	0.001	21.727	0.013	0.013	0.000	0.000	0.000	0.000
25	A	25	PRO	0	-0.048	-0.009	25.344	0.000	0.000	0.000	0.000	0.000	0.000
26	A	26	VAL	0	0.007	0.011	28.218	0.017	0.017	0.000	0.000	0.000	0.000
27	A	27	VAL	0	-0.011	-0.018	31.654	-0.008	-0.008	0.000	0.000	0.000	0.000
28	A	28	GLY	0	0.047	-0.003	34.344	0.009	0.009	0.000	0.000	0.000	0.000
29	A	29	GLU	-1	-0.822	-0.880	37.862	-0.102	-0.102	0.000	0.000	0.000	0.000
30	A	30	ASP	-1	-0.827	-0.916	40.863	-0.095	-0.095	0.000	0.000	0.000	0.000
31	A	31	ASP	-1	-0.759	-0.827	40.798	-0.106	-0.106	0.000	0.000	0.000	0.000
32	A	32	ARG	1	0.844	0.891	40.689	0.085	0.085	0.000	0.000	0.000	0.000
33	A	33	LYS	1	0.779	0.887	39.692	0.102	0.102	0.000	0.000	0.000	0.000
34	A	34	VAL	0	0.048	0.033	35.456	-0.002	-0.002	0.000	0.000	0.000	0.000
35	A	35	LEU	0	-0.006	0.001	36.226	-0.004	-0.004	0.000	0.000	0.000	0.000
36	A	36	ARG	1	0.887	0.949	37.465	0.083	0.083	0.000	0.000	0.000	0.000
37	A	37	GLU	-1	-0.817	-0.901	34.064	-0.109	-0.109	0.000	0.000	0.000	0.000
38	A	38	ALA	0	0.021	0.019	32.352	-0.005	-0.005	0.000	0.000	0.000	0.000
39	A	39	GLU	-1	-0.832	-0.897	32.374	-0.087	-0.087	0.000	0.000	0.000	0.000
40	A	40	GLU	-1	-0.936	-0.979	33.273	-0.080	-0.080	0.000	0.000	0.000	0.000
41	A	41	VAL	0	-0.086	-0.050	28.776	0.000	0.000	0.000	0.000	0.000	0.000
42	A	42	CYS	0	-0.033	-0.022	28.582	-0.012	-0.012	0.000	0.000	0.000	0.000
43	A	43	ARG	1	0.891	0.958	29.019	0.069	0.069	0.000	0.000	0.000	0.000
44	A	44	LYS	1	0.775	0.881	26.485	0.093	0.093	0.000	0.000	0.000	0.000
45	A	45	GLN	0	-0.010	-0.027	24.291	-0.006	-0.006	0.000	0.000	0.000	0.000
46	A	46	PRO	0	-0.058	-0.013	22.306	-0.010	-0.010	0.000	0.000	0.000	0.000
47	A	47	ASP	-1	-0.823	-0.903	18.449	-0.362	-0.362	0.000	0.000	0.000	0.000
48	A	48	LEU	0	-0.035	-0.022	18.460	-0.014	-0.014	0.000	0.000	0.000	0.000
49	A	49	LEU	0	0.046	0.027	22.477	0.020	0.020	0.000	0.000	0.000	0.000
50	A	50	GLU	-1	-0.815	-0.925	25.197	-0.312	-0.312	0.000	0.000	0.000	0.000
51	A	51	TRP	0	-0.001	0.004	26.945	0.020	0.020	0.000	0.000	0.000	0.000
52	A	52	ARG	1	0.775	0.867	28.954	0.214	0.214	0.000	0.000	0.000	0.000
53	A	53	ALA	0	0.046	0.010	31.792	0.015	0.015	0.000	0.000	0.000	0.000
54	A	54	ASP	-1	-0.719	-0.837	33.073	-0.192	-0.192	0.000	0.000	0.000	0.000
55	A	55	PHE	0	0.004	-0.010	33.352	0.008	0.008	0.000	0.000	0.000	0.000
56	A	56	PHE	0	-0.029	-0.013	37.693	0.011	0.011	0.000	0.000	0.000	0.000
57	A	57	ARG	1	0.884	0.891	39.752	0.097	0.097	0.000	0.000	0.000	0.000
58	A	58	ALA	0	-0.071	-0.021	43.293	0.002	0.002	0.000	0.000	0.000	0.000
59	A	59	ILE	0	0.034	0.010	38.665	0.000	0.000	0.000	0.000	0.000	0.000
60	A	60	ASP	-1	-0.892	-0.948	41.725	-0.118	-0.118	0.000	0.000	0.000	0.000
61	A	61	ASP	-1	-0.854	-0.923	44.117	-0.095	-0.095	0.000	0.000	0.000	0.000
62	A	62	GLN	0	0.053	0.008	41.488	-0.007	-0.007	0.000	0.000	0.000	0.000
63	A	63	GLU	-1	-0.936	-0.945	41.901	-0.094	-0.094	0.000	0.000	0.000	0.000
64	A	64	ARG	1	0.837	0.907	43.510	0.092	0.092	0.000	0.000	0.000	0.000
65	A	65	VAL	0	0.028	0.030	37.591	-0.002	-0.002	0.000	0.000	0.000	0.000
66	A	66	LEU	0	-0.001	0.014	38.477	-0.005	-0.005	0.000	0.000	0.000	0.000
67	A	67	ALA	0	-0.001	0.000	39.027	-0.002	-0.002	0.000	0.000	0.000	0.000
68	A	68	THR	0	0.014	-0.046	37.375	0.000	0.000	0.000	0.000	0.000	0.000
69	A	69	ALA	0	-0.075	-0.034	34.806	-0.003	-0.003	0.000	0.000	0.000	0.000
70	A	70	ASN	0	-0.037	-0.028	35.035	-0.002	-0.002	0.000	0.000	0.000	0.000
71	A	71	GLY	0	0.041	0.020	36.946	0.003	0.003	0.000	0.000	0.000	0.000
72	A	72	LEU	0	-0.012	-0.025	31.938	0.002	0.002	0.000	0.000	0.000	0.000
73	A	73	ARG	1	0.758	0.871	27.836	0.206	0.206	0.000	0.000	0.000	0.000
74	A	74	ASN	0	-0.045	-0.017	32.768	0.001	0.001	0.000	0.000	0.000	0.000
75	A	75	ILE	0	-0.063	-0.018	33.156	0.006	0.006	0.000	0.000	0.000	0.000
76	A	76	ALA	0	-0.020	-0.008	28.863	0.002	0.002	0.000	0.000	0.000	0.000
77	A	77	GLY	0	0.032	0.018	29.644	0.004	0.004	0.000	0.000	0.000	0.000
78	A	78	GLU	-1	-0.840	-0.922	25.201	-0.205	-0.205	0.000	0.000	0.000	0.000
79	A	79	ILE	0	-0.031	0.000	24.174	-0.025	-0.025	0.000	0.000	0.000	0.000
80	A	80	PRO	0	-0.020	-0.012	21.199	0.008	0.008	0.000	0.000	0.000	0.000
81	A	81	ILE	0	-0.005	0.000	24.397	0.000	0.000	0.000	0.000	0.000	0.000
82	A	82	LEU	0	-0.033	-0.013	22.802	-0.011	-0.011	0.000	0.000	0.000	0.000
83	A	83	PHE	0	-0.007	-0.011	25.941	0.021	0.021	0.000	0.000	0.000	0.000
84	A	84	THR	0	-0.012	-0.036	27.072	-0.019	-0.019	0.000	0.000	0.000	0.000
85	A	85	ILE	0	-0.011	-0.007	29.725	0.016	0.016	0.000	0.000	0.000	0.000
86	A	86	ARG	1	0.704	0.847	26.318	0.293	0.293	0.000	0.000	0.000	0.000
87	A	87	SER	0	0.010	-0.004	31.946	0.020	0.020	0.000	0.000	0.000	0.000
88	A	88	GLU	-1	-0.860	-0.915	34.016	-0.144	-0.144	0.000	0.000	0.000	0.000
89	A	89	ARG	1	0.876	0.933	33.326	0.200	0.200	0.000	0.000	0.000	0.000
90	A	90	GLU	-1	-0.839	-0.923	28.977	-0.283	-0.283	0.000	0.000	0.000	0.000
91	A	91	GLY	0	-0.008	-0.001	30.845	-0.015	-0.015	0.000	0.000	0.000	0.000
92	A	92	GLY	0	-0.042	-0.030	32.956	0.003	0.003	0.000	0.000	0.000	0.000
93	A	93	GLN	0	-0.061	-0.026	34.297	0.016	0.016	0.000	0.000	0.000	0.000
94	A	94	PRO	0	0.020	0.026	37.627	-0.003	-0.003	0.000	0.000	0.000	0.000
95	A	95	ILE	0	-0.020	-0.017	37.636	0.001	0.001	0.000	0.000	0.000	0.000
96	A	96	PRO	0	-0.012	-0.005	41.207	0.001	0.001	0.000	0.000	0.000	0.000
97	A	97	LEU	0	-0.028	0.015	39.518	0.003	0.003	0.000	0.000	0.000	0.000
98	A	98	ASN	0	0.003	-0.024	41.576	-0.009	-0.009	0.000	0.000	0.000	0.000
99	A	99	GLU	-1	-0.755	-0.864	37.177	-0.181	-0.181	0.000	0.000	0.000	0.000
100	A	100	ALA	0	0.029	0.016	38.447	-0.007	-0.007	0.000	0.000	0.000	0.000
101	A	101	GLU	-1	-0.771	-0.873	39.820	-0.132	-0.132	0.000	0.000	0.000	0.000
102	A	102	VAL	0	0.039	0.039	34.914	-0.003	-0.003	0.000	0.000	0.000	0.000
103	A	103	ARG	1	0.837	0.908	34.574	0.176	0.176	0.000	0.000	0.000	0.000
104	A	104	ARG	1	0.861	0.917	36.287	0.127	0.127	0.000	0.000	0.000	0.000
105	A	105	LEU	0	-0.002	-0.001	36.949	0.001	0.001	0.000	0.000	0.000	0.000
106	A	106	ILE	0	-0.024	-0.023	31.588	-0.003	-0.003	0.000	0.000	0.000	0.000
107	A	107	GLU	-1	-0.784	-0.886	33.824	-0.165	-0.165	0.000	0.000	0.000	0.000
108	A	108	ALA	0	-0.053	-0.025	35.417	0.001	0.001	0.000	0.000	0.000	0.000
109	A	109	ILE	0	-0.023	0.000	32.897	0.005	0.005	0.000	0.000	0.000	0.000
110	A	110	CYS	0	-0.046	-0.030	31.080	-0.010	-0.010	0.000	0.000	0.000	0.000
111	A	111	ARG	1	0.869	0.900	32.614	0.155	0.155	0.000	0.000	0.000	0.000
112	A	112	SER	0	-0.106	-0.052	35.133	0.010	0.010	0.000	0.000	0.000	0.000
113	A	113	GLY	0	-0.004	0.007	31.994	0.007	0.007	0.000	0.000	0.000	0.000
114	A	114	ALA	0	-0.019	-0.008	32.023	-0.001	-0.001	0.000	0.000	0.000	0.000
115	A	115	ILE	0	-0.043	-0.009	28.948	-0.003	-0.003	0.000	0.000	0.000	0.000
116	A	116	ASP	-1	-0.705	-0.838	24.363	-0.269	-0.269	0.000	0.000	0.000	0.000
117	A	117	LEU	0	-0.060	-0.017	20.298	-0.031	-0.031	0.000	0.000	0.000	0.000
118	A	118	VAL	0	0.066	0.037	24.629	0.031	0.031	0.000	0.000	0.000	0.000
119	A	119	ASP	-1	-0.765	-0.822	25.069	-0.397	-0.397	0.000	0.000	0.000	0.000
120	A	120	TYR	0	0.024	0.000	26.013	0.036	0.036	0.000	0.000	0.000	0.000
121	A	121	GLU	-1	-0.734	-0.871	26.556	-0.300	-0.300	0.000	0.000	0.000	0.000
122	A	122	LEU	0	0.017	0.009	24.247	0.014	0.014	0.000	0.000	0.000	0.000
123	A	123	ALA	0	-0.032	-0.028	27.504	0.014	0.014	0.000	0.000	0.000	0.000
124	A	124	TYR	0	-0.040	-0.012	30.738	0.022	0.022	0.000	0.000	0.000	0.000
125	A	125	GLY	0	0.038	0.011	30.306	0.009	0.009	0.000	0.000	0.000	0.000
126	A	126	GLU	-1	-0.870	-0.930	30.812	-0.190	-0.190	0.000	0.000	0.000	0.000
127	A	127	ARG	1	0.781	0.865	33.060	0.184	0.184	0.000	0.000	0.000	0.000
128	A	128	ILE	0	-0.004	0.004	26.961	-0.001	-0.001	0.000	0.000	0.000	0.000
129	A	129	ALA	0	0.005	0.009	29.972	-0.007	-0.007	0.000	0.000	0.000	0.000
130	A	130	ASP	-1	-0.867	-0.925	30.952	-0.187	-0.187	0.000	0.000	0.000	0.000
131	A	131	VAL	0	0.088	0.017	29.130	0.002	0.002	0.000	0.000	0.000	0.000
132	A	132	ARG	1	0.783	0.899	22.395	0.379	0.379	0.000	0.000	0.000	0.000
133	A	133	ARG	1	0.821	0.879	26.349	0.269	0.269	0.000	0.000	0.000	0.000
134	A	134	MET	0	0.011	0.054	30.729	-0.001	-0.001	0.000	0.000	0.000	0.000
135	A	135	THR	0	-0.018	-0.037	26.916	-0.003	-0.003	0.000	0.000	0.000	0.000
136	A	136	GLU	-1	-0.880	-0.921	25.883	-0.299	-0.299	0.000	0.000	0.000	0.000
137	A	137	GLU	-1	-0.968	-0.974	27.780	-0.178	-0.178	0.000	0.000	0.000	0.000
138	A	138	CYS	0	-0.087	-0.029	30.393	0.015	0.015	0.000	0.000	0.000	0.000
139	A	139	SER	0	-0.061	-0.025	26.185	-0.002	-0.002	0.000	0.000	0.000	0.000
140	A	140	VAL	0	-0.044	-0.014	25.826	-0.010	-0.010	0.000	0.000	0.000	0.000
141	A	141	TRP	0	-0.012	-0.016	18.886	-0.038	-0.038	0.000	0.000	0.000	0.000
142	A	142	LEU	0	0.001	-0.012	22.237	0.025	0.025	0.000	0.000	0.000	0.000
143	A	143	VAL	0	0.001	0.000	20.367	-0.052	-0.052	0.000	0.000	0.000	0.000
144	A	144	VAL	0	0.006	0.006	21.586	0.043	0.043	0.000	0.000	0.000	0.000
145	A	145	SER	0	-0.060	-0.058	22.115	-0.036	-0.036	0.000	0.000	0.000	0.000
146	A	146	ARG	1	0.853	0.949	23.993	0.317	0.317	0.000	0.000	0.000	0.000
147	A	147	HIS	0	-0.028	-0.034	24.512	-0.042	-0.042	0.000	0.000	0.000	0.000
148	A	148	TYR	0	-0.117	-0.091	25.285	0.035	0.035	0.000	0.000	0.000	0.000
149	A	149	PHE	0	0.055	-0.004	28.189	-0.002	-0.002	0.000	0.000	0.000	0.000
150	A	150	ASP	-1	-0.884	-0.930	30.621	-0.168	-0.168	0.000	0.000	0.000	0.000
151	A	151	GLY	0	-0.062	-0.033	30.160	0.016	0.016	0.000	0.000	0.000	0.000
152	A	152	THR	0	0.001	-0.002	24.093	-0.022	-0.022	0.000	0.000	0.000	0.000
153	A	153	PRO	0	0.003	0.019	25.307	0.014	0.014	0.000	0.000	0.000	0.000
154	A	154	ARG	1	0.989	0.986	25.248	0.207	0.207	0.000	0.000	0.000	0.000
155	A	155	LYS	1	0.886	0.905	19.081	0.408	0.408	0.000	0.000	0.000	0.000
156	A	156	GLU	-1	-0.999	-1.000	21.558	-0.333	-0.333	0.000	0.000	0.000	0.000
157	A	157	THR	0	0.051	0.027	23.583	-0.006	-0.006	0.000	0.000	0.000	0.000
158	A	158	LEU	0	0.022	0.018	20.519	-0.010	-0.010	0.000	0.000	0.000	0.000
159	A	159	LEU	0	0.010	0.009	17.166	-0.029	-0.029	0.000	0.000	0.000	0.000
160	A	160	ALA	0	-0.025	-0.015	20.061	-0.024	-0.024	0.000	0.000	0.000	0.000
161	A	161	ASP	-1	-0.780	-0.879	22.865	-0.344	-0.344	0.000	0.000	0.000	0.000
162	A	162	MET	0	-0.005	-0.001	16.989	-0.028	-0.028	0.000	0.000	0.000	0.000
163	A	163	ARG	1	0.889	0.940	18.472	0.431	0.431	0.000	0.000	0.000	0.000
164	A	164	GLN	0	0.006	0.012	20.143	-0.004	-0.004	0.000	0.000	0.000	0.000
165	A	165	ALA	0	0.027	0.015	20.615	0.018	0.018	0.000	0.000	0.000	0.000
166	A	166	GLU	-1	-0.778	-0.893	15.891	-0.723	-0.723	0.000	0.000	0.000	0.000
167	A	167	ARG	1	0.879	0.934	20.032	0.409	0.409	0.000	0.000	0.000	0.000
168	A	168	TYR	0	-0.081	-0.043	23.047	0.031	0.031	0.000	0.000	0.000	0.000
169	A	169	GLY	0	0.008	0.009	22.655	0.024	0.024	0.000	0.000	0.000	0.000
170	A	170	ALA	0	-0.036	-0.005	20.230	0.003	0.003	0.000	0.000	0.000	0.000
171	A	171	ASP	-1	-0.781	-0.876	18.540	-0.515	-0.515	0.000	0.000	0.000	0.000
172	A	172	ILE	0	-0.049	-0.037	16.121	-0.102	-0.102	0.000	0.000	0.000	0.000
173	A	173	ALA	0	0.024	0.035	16.823	0.085	0.085	0.000	0.000	0.000	0.000
174	A	174	LYS	1	0.805	0.879	17.701	0.338	0.338	0.000	0.000	0.000	0.000
175	A	175	VAL	0	-0.006	-0.005	18.993	0.049	0.049	0.000	0.000	0.000	0.000
176	A	176	ALA	0	0.009	0.007	20.458	-0.027	-0.027	0.000	0.000	0.000	0.000
177	A	177	VAL	0	0.006	0.001	22.508	0.024	0.024	0.000	0.000	0.000	0.000
178	A	178	MET	0	0.023	0.028	24.879	0.000	0.000	0.000	0.000	0.000	0.000
179	A	179	PRO	0	-0.037	-0.002	24.863	0.008	0.008	0.000	0.000	0.000	0.000
180	A	180	LYS	1	0.817	0.885	26.912	0.184	0.184	0.000	0.000	0.000	0.000
181	A	181	SER	0	-0.020	-0.042	28.051	0.018	0.018	0.000	0.000	0.000	0.000
182	A	182	PRO	0	0.055	0.001	25.144	-0.017	-0.017	0.000	0.000	0.000	0.000
183	A	183	GLU	-1	-0.881	-0.934	23.660	-0.231	-0.231	0.000	0.000	0.000	0.000
184	A	184	ASP	-1	-0.798	-0.878	23.478	-0.233	-0.233	0.000	0.000	0.000	0.000
185	A	185	VAL	0	-0.026	-0.021	20.064	-0.033	-0.033	0.000	0.000	0.000	0.000
186	A	186	LEU	0	0.001	0.008	18.943	-0.046	-0.046	0.000	0.000	0.000	0.000
187	A	187	VAL	0	0.021	0.018	18.708	-0.051	-0.051	0.000	0.000	0.000	0.000
188	A	188	LEU	0	0.010	0.014	18.034	-0.039	-0.039	0.000	0.000	0.000	0.000
189	A	189	LEU	0	-0.031	0.009	14.515	-0.072	-0.072	0.000	0.000	0.000	0.000
190	A	190	GLN	0	-0.009	-0.012	14.392	-0.083	-0.083	0.000	0.000	0.000	0.000
191	A	191	ALA	0	0.013	0.003	15.372	-0.052	-0.052	0.000	0.000	0.000	0.000
192	A	192	THR	0	-0.043	-0.005	12.166	-0.026	-0.026	0.000	0.000	0.000	0.000
193	A	193	GLU	-1	-0.743	-0.855	8.642	-1.811	-1.811	0.000	0.000	0.000	0.000
194	A	194	GLU	-1	-0.854	-0.914	11.314	-0.562	-0.562	0.000	0.000	0.000	0.000
195	A	195	ALA	0	0.016	-0.006	13.770	-0.014	-0.014	0.000	0.000	0.000	0.000
196	A	196	ARG	1	0.738	0.881	4.917	3.161	3.161	0.000	0.000	0.000	0.000
197	A	197	ARG	1	0.821	0.892	7.033	1.129	1.129	0.000	0.000	0.000	0.000
198	A	198	GLU	-1	-0.903	-0.930	10.679	-0.449	-0.449	0.000	0.000	0.000	0.000
199	A	199	LEU	0	-0.064	-0.015	13.097	0.085	0.085	0.000	0.000	0.000	0.000
200	A	200	ALA	0	-0.036	-0.028	11.531	-0.181	-0.181	0.000	0.000	0.000	0.000
201	A	201	ILE	0	-0.076	-0.024	11.946	-0.120	-0.120	0.000	0.000	0.000	0.000
202	A	202	PRO	0	-0.033	-0.026	11.633	-0.118	-0.118	0.000	0.000	0.000	0.000
203	A	203	LEU	0	0.045	0.032	12.215	0.170	0.170	0.000	0.000	0.000	0.000
204	A	204	ILE	0	-0.058	-0.015	13.892	-0.073	-0.073	0.000	0.000	0.000	0.000
205	A	205	THR	0	0.009	-0.024	15.496	0.062	0.062	0.000	0.000	0.000	0.000
206	A	206	MET	0	-0.018	-0.025	17.378	-0.002	-0.002	0.000	0.000	0.000	0.000
207	A	207	ALA	0	0.003	0.027	19.744	0.018	0.018	0.000	0.000	0.000	0.000
208	A	208	MET	0	-0.045	-0.035	22.414	0.007	0.007	0.000	0.000	0.000	0.000
209	A	209	GLY	0	0.042	-0.004	25.337	0.010	0.010	0.000	0.000	0.000	0.000
210	A	210	GLY	0	-0.014	-0.014	26.140	-0.009	-0.009	0.000	0.000	0.000	0.000
211	A	211	LEU	0	-0.020	-0.002	25.992	0.000	0.000	0.000	0.000	0.000	0.000
212	A	212	GLY	0	0.054	0.025	22.693	-0.006	-0.006	0.000	0.000	0.000	0.000
213	A	213	ALA	0	0.018	0.018	21.540	-0.031	-0.031	0.000	0.000	0.000	0.000
214	A	214	ILE	0	0.026	0.005	17.548	-0.021	-0.021	0.000	0.000	0.000	0.000
215	A	215	THR	0	0.054	0.023	17.116	-0.038	-0.038	0.000	0.000	0.000	0.000
216	A	216	ARG	1	0.835	0.942	16.660	0.227	0.227	0.000	0.000	0.000	0.000
217	A	217	LEU	0	0.000	0.019	16.854	-0.022	-0.022	0.000	0.000	0.000	0.000
218	A	218	ALA	0	0.036	0.008	13.288	0.014	0.014	0.000	0.000	0.000	0.000
219	A	219	GLY	0	0.056	0.040	12.494	-0.080	-0.080	0.000	0.000	0.000	0.000
220	A	220	TRP	0	0.022	0.009	6.948	-0.145	-0.145	0.000	0.000	0.000	0.000
221	A	221	LEU	0	-0.043	-0.017	7.706	-0.485	-0.485	0.000	0.000	0.000	0.000
222	A	222	PHE	0	-0.049	-0.040	7.807	-0.175	-0.175	0.000	0.000	0.000	0.000
223	A	223	GLY	0	0.042	0.023	8.402	0.004	0.004	0.000	0.000	0.000	0.000
224	A	224	SER	0	-0.049	-0.009	9.295	0.063	0.063	0.000	0.000	0.000	0.000
225	A	225	ALA	0	0.019	-0.012	11.472	-0.046	-0.046	0.000	0.000	0.000	0.000
226	A	226	VAL	0	-0.026	-0.008	12.347	0.072	0.072	0.000	0.000	0.000	0.000
227	A	227	THR	0	-0.033	-0.026	15.841	0.028	0.028	0.000	0.000	0.000	0.000
228	A	228	PHE	0	-0.008	-0.009	17.962	0.026	0.026	0.000	0.000	0.000	0.000
229	A	229	ALA	0	-0.008	-0.006	21.762	0.017	0.017	0.000	0.000	0.000	0.000
230	A	230	VAL	0	-0.024	-0.024	23.672	-0.001	-0.001	0.000	0.000	0.000	0.000
231	A	231	GLY	0	0.044	0.016	27.133	0.009	0.009	0.000	0.000	0.000	0.000
232	A	232	ASN	0	-0.018	-0.013	28.372	0.012	0.012	0.000	0.000	0.000	0.000
233	A	233	GLN	0	0.051	0.022	31.929	0.008	0.008	0.000	0.000	0.000	0.000
234	A	234	SER	0	-0.037	-0.007	29.406	-0.011	-0.011	0.000	0.000	0.000	0.000
235	A	235	SER	0	0.023	0.011	28.094	0.005	0.005	0.000	0.000	0.000	0.000
236	A	236	ALA	0	-0.001	-0.011	26.975	-0.007	-0.007	0.000	0.000	0.000	0.000
237	A	237	PRO	0	0.051	0.020	28.609	0.005	0.005	0.000	0.000	0.000	0.000
238	A	238	GLY	0	0.025	0.001	26.494	-0.020	-0.020	0.000	0.000	0.000	0.000
239	A	239	GLN	0	-0.001	0.027	24.803	0.010	0.010	0.000	0.000	0.000	0.000
240	A	240	ILE	0	0.023	0.014	23.013	0.020	0.020	0.000	0.000	0.000	0.000
241	A	241	PRO	0	0.051	0.032	24.762	-0.021	-0.021	0.000	0.000	0.000	0.000
242	A	242	ILE	0	0.046	0.020	22.250	0.003	0.003	0.000	0.000	0.000	0.000
243	A	243	ASP	-1	-0.823	-0.894	22.423	-0.085	-0.085	0.000	0.000	0.000	0.000
244	A	244	ASP	-1	-0.868	-0.936	23.071	-0.054	-0.054	0.000	0.000	0.000	0.000
245	A	245	VAL	0	-0.034	-0.026	18.328	0.006	0.006	0.000	0.000	0.000	0.000
246	A	246	ARG	1	0.942	0.968	18.386	0.169	0.169	0.000	0.000	0.000	0.000
247	A	247	THR	0	-0.029	0.000	18.245	0.041	0.041	0.000	0.000	0.000	0.000
248	A	248	VAL	0	0.004	-0.007	16.697	0.042	0.042	0.000	0.000	0.000	0.000
249	A	249	LEU	0	-0.008	0.013	13.307	0.038	0.038	0.000	0.000	0.000	0.000
250	A	250	SER	0	0.029	0.010	13.502	0.052	0.052	0.000	0.000	0.000	0.000
251	A	251	ILE	0	-0.033	-0.009	14.504	0.107	0.107	0.000	0.000	0.000	0.000
252	A	252	LEU	0	-0.024	-0.013	11.624	0.103	0.103	0.000	0.000	0.000	0.000
253	A	253	GLN	0	-0.027	-0.025	9.536	0.110	0.110	0.000	0.000	0.000	0.000
254	A	254	THR	0	-0.037	-0.012	9.868	0.281	0.281	0.000	0.000	0.000	0.000
255	A	255	TYR	0	-0.074	-0.052	11.664	0.252	0.252	0.000	0.000	0.000	0.000
256	A	256	SER	0	-0.027	-0.006	8.164	-0.045	-0.045	0.000	0.000	0.000	0.000
257	A	257	ARG	1	0.875	0.931	2.106	-13.295	-26.036	24.036	-6.546	-4.749	0.037

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