FMO DATABASE

FMODB ID: G6361

Calculation Name: 2FYI-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2FYI

Chain ID: A

ChEMBL ID:

UniProt ID: Q47083

Base Structure: X-ray

Registration Date: 2023-09-20

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	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	223
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2638354.642832
FMO2-HF: Nuclear repulsion	2551552.25178
FMO2-HF: Total energy	-86802.391052
FMO2-MP2: Total energy	-87060.438323

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:85:SER)

Summations of interaction energy for fragment #1(A:85:SER)

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.
-17.162	-12.417	5.72	-4.187	-6.278	0.008

Interaction energy analysis for fragmet #1(A:85:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.009 / q_NPA : -0.014

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	87	MET	0	-0.081	-0.039	2.416	-7.367	-4.475	3.055	-2.535	-3.412	0.019
4	A	88	THR	0	-0.026	-0.026	2.738	-2.930	-1.299	0.682	-0.936	-1.377	-0.009
5	A	89	ASN	0	0.032	0.015	4.516	-1.487	-1.439	-0.001	-0.013	-0.034	0.000
6	A	90	ASP	-1	-0.867	-0.919	6.483	-0.148	-0.148	0.000	0.000	0.000	0.000
7	A	91	THR	0	-0.122	-0.050	7.634	0.277	0.277	0.000	0.000	0.000	0.000
8	A	92	SER	0	0.084	0.041	9.397	-0.123	-0.123	0.000	0.000	0.000	0.000
9	A	93	GLY	0	0.009	-0.008	12.753	0.117	0.117	0.000	0.000	0.000	0.000
10	A	94	VAL	0	0.017	0.012	15.517	-0.080	-0.080	0.000	0.000	0.000	0.000
11	A	95	LEU	0	-0.023	0.009	13.717	0.032	0.032	0.000	0.000	0.000	0.000
12	A	96	THR	0	0.044	0.023	16.850	-0.032	-0.032	0.000	0.000	0.000	0.000
13	A	97	ILE	0	-0.030	-0.013	16.079	0.023	0.023	0.000	0.000	0.000	0.000
14	A	98	ALA	0	0.036	0.029	20.579	0.006	0.006	0.000	0.000	0.000	0.000
15	A	99	THR	0	-0.018	-0.034	22.655	-0.003	-0.003	0.000	0.000	0.000	0.000
16	A	100	THR	0	0.032	0.011	25.013	0.009	0.009	0.000	0.000	0.000	0.000
17	A	101	HIS	0	0.032	0.015	26.355	-0.022	-0.022	0.000	0.000	0.000	0.000
18	A	102	THR	0	0.010	-0.003	27.164	-0.016	-0.016	0.000	0.000	0.000	0.000
19	A	103	GLN	0	0.024	0.008	22.716	0.007	0.007	0.000	0.000	0.000	0.000
20	A	104	ALA	0	0.029	0.014	22.514	-0.038	-0.038	0.000	0.000	0.000	0.000
21	A	105	ARG	1	0.767	0.867	22.690	0.252	0.252	0.000	0.000	0.000	0.000
22	A	106	TYR	0	-0.015	-0.003	23.968	-0.006	-0.006	0.000	0.000	0.000	0.000
23	A	107	SER	0	-0.057	-0.028	20.749	0.013	0.013	0.000	0.000	0.000	0.000
24	A	108	LEU	0	0.007	0.002	17.796	-0.042	-0.042	0.000	0.000	0.000	0.000
25	A	109	PRO	0	0.022	0.035	16.850	-0.091	-0.091	0.000	0.000	0.000	0.000
26	A	110	GLU	-1	-0.871	-0.928	14.944	-0.793	-0.793	0.000	0.000	0.000	0.000
27	A	111	VAL	0	0.063	0.024	12.762	-0.145	-0.145	0.000	0.000	0.000	0.000
28	A	112	ILE	0	-0.036	-0.019	12.114	-0.182	-0.182	0.000	0.000	0.000	0.000
29	A	113	LYS	1	0.853	0.916	12.094	0.706	0.706	0.000	0.000	0.000	0.000
30	A	114	ALA	0	0.053	0.029	9.051	-0.241	-0.241	0.000	0.000	0.000	0.000
31	A	115	PHE	0	-0.002	-0.012	7.509	-0.623	-0.623	0.000	0.000	0.000	0.000
32	A	116	ARG	1	0.926	0.957	7.921	0.734	0.734	0.000	0.000	0.000	0.000
33	A	117	GLU	-1	-0.958	-0.959	6.374	-2.305	-2.305	0.000	0.000	0.000	0.000
34	A	118	LEU	0	-0.044	-0.017	2.403	-1.212	-1.235	1.985	-0.663	-1.299	-0.002
35	A	119	PHE	0	-0.038	-0.052	4.206	-0.682	-0.485	-0.001	-0.040	-0.156	0.000
36	A	120	PRO	0	0.018	0.034	5.787	0.583	0.583	0.000	0.000	0.000	0.000
37	A	121	GLU	-1	-0.914	-0.957	8.828	-0.437	-0.437	0.000	0.000	0.000	0.000
38	A	122	VAL	0	-0.104	-0.043	10.132	0.247	0.247	0.000	0.000	0.000	0.000
39	A	123	ARG	1	0.811	0.899	12.401	0.318	0.318	0.000	0.000	0.000	0.000
40	A	124	LEU	0	-0.006	-0.003	14.199	0.033	0.033	0.000	0.000	0.000	0.000
41	A	125	GLU	-1	-0.832	-0.899	16.207	-0.313	-0.313	0.000	0.000	0.000	0.000
42	A	126	LEU	0	-0.019	-0.019	18.357	-0.003	-0.003	0.000	0.000	0.000	0.000
43	A	127	ILE	0	0.009	0.013	21.952	0.020	0.020	0.000	0.000	0.000	0.000
44	A	128	GLN	0	-0.007	-0.014	25.495	-0.009	-0.009	0.000	0.000	0.000	0.000
45	A	129	GLY	0	0.013	0.003	27.579	0.014	0.014	0.000	0.000	0.000	0.000
46	A	130	THR	0	-0.062	-0.073	30.170	-0.003	-0.003	0.000	0.000	0.000	0.000
47	A	131	PRO	0	0.044	0.001	30.337	-0.002	-0.002	0.000	0.000	0.000	0.000
48	A	132	GLN	0	0.034	0.025	31.204	0.004	0.004	0.000	0.000	0.000	0.000
49	A	133	GLU	-1	-0.799	-0.862	31.920	-0.152	-0.152	0.000	0.000	0.000	0.000
50	A	134	ILE	0	-0.030	0.007	26.238	0.000	0.000	0.000	0.000	0.000	0.000
51	A	135	ALA	0	0.023	0.010	28.274	-0.002	-0.002	0.000	0.000	0.000	0.000
52	A	136	THR	0	-0.033	-0.019	30.226	0.009	0.009	0.000	0.000	0.000	0.000
53	A	137	LEU	0	-0.008	-0.008	27.463	0.005	0.005	0.000	0.000	0.000	0.000
54	A	138	LEU	0	-0.024	0.003	23.400	0.001	0.001	0.000	0.000	0.000	0.000
55	A	139	GLN	0	-0.093	-0.054	27.075	0.012	0.012	0.000	0.000	0.000	0.000
56	A	140	ASN	0	-0.005	-0.011	29.977	0.018	0.018	0.000	0.000	0.000	0.000
57	A	141	GLY	0	-0.016	0.008	25.644	0.006	0.006	0.000	0.000	0.000	0.000
58	A	142	GLU	-1	-0.939	-0.963	25.217	-0.162	-0.162	0.000	0.000	0.000	0.000
59	A	143	ALA	0	-0.058	-0.030	23.332	-0.024	-0.024	0.000	0.000	0.000	0.000
60	A	144	ASP	-1	-0.812	-0.878	18.776	-0.273	-0.273	0.000	0.000	0.000	0.000
61	A	145	ILE	0	-0.036	-0.030	15.920	0.022	0.022	0.000	0.000	0.000	0.000
62	A	146	GLY	0	0.008	0.015	20.630	-0.010	-0.010	0.000	0.000	0.000	0.000
63	A	147	ILE	0	-0.036	-0.020	18.864	0.004	0.004	0.000	0.000	0.000	0.000
64	A	148	ALA	0	0.048	0.015	23.446	-0.001	-0.001	0.000	0.000	0.000	0.000
65	A	149	SER	0	0.021	0.004	26.692	0.002	0.002	0.000	0.000	0.000	0.000
66	A	150	GLU	-1	-0.910	-0.956	28.994	-0.117	-0.117	0.000	0.000	0.000	0.000
67	A	151	ARG	1	0.857	0.912	30.585	0.101	0.101	0.000	0.000	0.000	0.000
68	A	152	LEU	0	0.069	0.045	25.649	0.001	0.001	0.000	0.000	0.000	0.000
69	A	153	SER	0	-0.002	-0.013	28.937	0.003	0.003	0.000	0.000	0.000	0.000
70	A	154	ASN	0	-0.057	-0.027	29.922	0.005	0.005	0.000	0.000	0.000	0.000
71	A	155	ASP	-1	-0.780	-0.872	31.246	-0.086	-0.086	0.000	0.000	0.000	0.000
72	A	156	PRO	0	0.002	-0.005	31.759	0.000	0.000	0.000	0.000	0.000	0.000
73	A	157	GLN	0	-0.040	-0.026	31.438	0.006	0.006	0.000	0.000	0.000	0.000
74	A	158	LEU	0	-0.045	-0.008	27.155	-0.007	-0.007	0.000	0.000	0.000	0.000
75	A	159	VAL	0	0.014	0.009	24.632	0.014	0.014	0.000	0.000	0.000	0.000
76	A	160	ALA	0	-0.022	-0.012	24.353	-0.018	-0.018	0.000	0.000	0.000	0.000
77	A	161	PHE	0	0.023	0.011	20.835	0.016	0.016	0.000	0.000	0.000	0.000
78	A	162	PRO	0	-0.019	-0.004	22.711	-0.023	-0.023	0.000	0.000	0.000	0.000
79	A	163	TRP	0	0.006	-0.003	17.314	0.004	0.004	0.000	0.000	0.000	0.000
80	A	164	PHE	0	0.001	-0.005	20.952	0.003	0.003	0.000	0.000	0.000	0.000
81	A	165	ARG	1	0.910	0.942	23.351	0.124	0.124	0.000	0.000	0.000	0.000
82	A	166	TRP	0	-0.013	0.008	26.929	-0.010	-0.010	0.000	0.000	0.000	0.000
83	A	167	HIS	0	0.048	0.017	29.178	0.012	0.012	0.000	0.000	0.000	0.000
84	A	168	HIS	0	-0.025	-0.019	32.613	-0.009	-0.009	0.000	0.000	0.000	0.000
85	A	169	SER	0	-0.054	-0.022	34.798	0.003	0.003	0.000	0.000	0.000	0.000
86	A	170	LEU	0	0.026	0.001	36.699	0.000	0.000	0.000	0.000	0.000	0.000
87	A	171	LEU	0	-0.018	0.006	37.163	-0.002	-0.002	0.000	0.000	0.000	0.000
88	A	172	VAL	0	-0.017	-0.020	39.941	0.005	0.005	0.000	0.000	0.000	0.000
89	A	173	PRO	0	0.055	0.008	42.599	-0.003	-0.003	0.000	0.000	0.000	0.000
90	A	174	HIS	0	0.032	0.024	40.406	0.006	0.006	0.000	0.000	0.000	0.000
91	A	175	ASP	-1	-0.917	-0.946	45.040	-0.088	-0.088	0.000	0.000	0.000	0.000
92	A	176	HIS	0	-0.001	0.018	47.144	0.005	0.005	0.000	0.000	0.000	0.000
93	A	177	PRO	0	0.052	0.014	49.009	0.000	0.000	0.000	0.000	0.000	0.000
94	A	178	LEU	0	-0.009	-0.015	46.684	0.002	0.002	0.000	0.000	0.000	0.000
95	A	179	THR	0	-0.062	-0.027	44.846	0.000	0.000	0.000	0.000	0.000	0.000
96	A	180	GLN	0	-0.033	-0.023	47.046	0.004	0.004	0.000	0.000	0.000	0.000
97	A	181	ILE	0	-0.069	-0.017	49.774	0.004	0.004	0.000	0.000	0.000	0.000
98	A	182	SER	0	-0.009	-0.028	48.417	-0.004	-0.004	0.000	0.000	0.000	0.000
99	A	183	PRO	0	-0.067	0.004	47.455	0.002	0.002	0.000	0.000	0.000	0.000
100	A	184	LEU	0	0.073	0.045	43.267	0.002	0.002	0.000	0.000	0.000	0.000
101	A	185	THR	0	0.045	0.008	46.299	-0.001	-0.001	0.000	0.000	0.000	0.000
102	A	186	LEU	0	0.031	0.017	44.095	-0.002	-0.002	0.000	0.000	0.000	0.000
103	A	187	GLU	-1	-0.729	-0.875	47.675	-0.062	-0.062	0.000	0.000	0.000	0.000
104	A	188	SER	0	-0.060	-0.027	49.503	0.002	0.002	0.000	0.000	0.000	0.000
105	A	189	ILE	0	0.031	0.016	43.903	-0.001	-0.001	0.000	0.000	0.000	0.000
106	A	190	ALA	0	-0.034	-0.028	48.145	-0.001	-0.001	0.000	0.000	0.000	0.000
107	A	191	LYS	1	0.824	0.920	50.032	0.063	0.063	0.000	0.000	0.000	0.000
108	A	192	TRP	0	-0.008	-0.003	48.874	0.001	0.001	0.000	0.000	0.000	0.000
109	A	193	PRO	0	0.062	0.028	49.363	-0.001	-0.001	0.000	0.000	0.000	0.000
110	A	194	LEU	0	-0.036	-0.013	44.407	-0.004	-0.004	0.000	0.000	0.000	0.000
111	A	195	ILE	0	-0.023	0.013	41.503	0.000	0.000	0.000	0.000	0.000	0.000
112	A	196	THR	0	0.010	-0.021	39.090	-0.005	-0.005	0.000	0.000	0.000	0.000
113	A	197	TYR	0	0.035	0.036	32.976	0.002	0.002	0.000	0.000	0.000	0.000
114	A	198	ARG	1	0.971	0.990	38.309	0.133	0.133	0.000	0.000	0.000	0.000
115	A	199	GLN	0	-0.020	-0.032	38.907	-0.003	-0.003	0.000	0.000	0.000	0.000
116	A	200	GLY	0	-0.012	-0.005	37.847	-0.001	-0.001	0.000	0.000	0.000	0.000
117	A	201	ILE	0	-0.071	-0.038	34.002	-0.007	-0.007	0.000	0.000	0.000	0.000
118	A	202	THR	0	0.008	-0.002	31.320	0.001	0.001	0.000	0.000	0.000	0.000
119	A	203	GLY	0	0.125	0.077	33.238	0.002	0.002	0.000	0.000	0.000	0.000
120	A	204	ARG	1	0.793	0.891	34.985	0.105	0.105	0.000	0.000	0.000	0.000
121	A	205	SER	0	0.034	0.005	38.062	0.003	0.003	0.000	0.000	0.000	0.000
122	A	206	ARG	1	0.959	0.990	33.553	0.115	0.115	0.000	0.000	0.000	0.000
123	A	207	ILE	0	0.001	0.006	38.353	0.005	0.005	0.000	0.000	0.000	0.000
124	A	208	ASP	-1	-0.803	-0.880	41.223	-0.085	-0.085	0.000	0.000	0.000	0.000
125	A	209	ASP	-1	-0.907	-0.951	41.730	-0.072	-0.072	0.000	0.000	0.000	0.000
126	A	210	ALA	0	-0.030	-0.008	42.213	0.005	0.005	0.000	0.000	0.000	0.000
127	A	211	PHE	0	-0.006	-0.018	44.142	0.004	0.004	0.000	0.000	0.000	0.000
128	A	212	ALA	0	0.027	0.023	46.935	0.004	0.004	0.000	0.000	0.000	0.000
129	A	213	ARG	1	0.803	0.889	41.138	0.076	0.076	0.000	0.000	0.000	0.000
130	A	214	LYS	1	0.792	0.879	48.932	0.061	0.061	0.000	0.000	0.000	0.000
131	A	215	GLY	0	-0.006	0.000	51.270	0.001	0.001	0.000	0.000	0.000	0.000
132	A	216	LEU	0	-0.065	-0.029	50.663	0.001	0.001	0.000	0.000	0.000	0.000
133	A	217	LEU	0	-0.006	-0.005	49.821	-0.001	-0.001	0.000	0.000	0.000	0.000
134	A	218	ALA	0	0.000	0.001	46.668	0.000	0.000	0.000	0.000	0.000	0.000
135	A	219	ASP	-1	-0.858	-0.930	48.606	-0.077	-0.077	0.000	0.000	0.000	0.000
136	A	220	ILE	0	-0.085	-0.035	44.394	-0.005	-0.005	0.000	0.000	0.000	0.000
137	A	221	VAL	0	0.047	0.026	47.327	0.002	0.002	0.000	0.000	0.000	0.000
138	A	222	LEU	0	-0.027	-0.013	42.136	-0.002	-0.002	0.000	0.000	0.000	0.000
139	A	223	SER	0	-0.035	-0.018	42.569	-0.001	-0.001	0.000	0.000	0.000	0.000
140	A	224	ALA	0	-0.002	0.000	38.390	-0.001	-0.001	0.000	0.000	0.000	0.000
141	A	225	GLN	0	-0.021	-0.038	35.778	0.008	0.008	0.000	0.000	0.000	0.000
142	A	226	ASP	-1	-0.825	-0.914	32.831	-0.188	-0.188	0.000	0.000	0.000	0.000
143	A	227	SER	0	0.056	0.009	32.238	0.006	0.006	0.000	0.000	0.000	0.000
144	A	228	ASP	-1	-0.753	-0.857	31.477	-0.227	-0.227	0.000	0.000	0.000	0.000
145	A	229	VAL	0	0.013	0.011	34.887	0.009	0.009	0.000	0.000	0.000	0.000
146	A	230	ILE	0	-0.036	-0.022	36.570	0.007	0.007	0.000	0.000	0.000	0.000
147	A	231	LYS	1	0.871	0.946	31.417	0.222	0.222	0.000	0.000	0.000	0.000
148	A	232	THR	0	-0.017	-0.001	38.374	0.005	0.005	0.000	0.000	0.000	0.000
149	A	233	TYR	0	-0.016	-0.023	40.655	0.008	0.008	0.000	0.000	0.000	0.000
150	A	234	VAL	0	-0.024	-0.001	41.308	0.007	0.007	0.000	0.000	0.000	0.000
151	A	235	ALA	0	0.008	0.005	41.532	0.005	0.005	0.000	0.000	0.000	0.000
152	A	236	LEU	0	-0.081	-0.029	43.546	0.005	0.005	0.000	0.000	0.000	0.000
153	A	237	GLY	0	0.032	0.017	46.378	0.005	0.005	0.000	0.000	0.000	0.000
154	A	238	LEU	0	-0.104	-0.041	46.333	0.004	0.004	0.000	0.000	0.000	0.000
155	A	239	GLY	0	0.031	0.006	47.242	0.004	0.004	0.000	0.000	0.000	0.000
156	A	240	ILE	0	-0.004	0.014	44.466	-0.004	-0.004	0.000	0.000	0.000	0.000
157	A	241	GLY	0	0.045	0.018	40.718	0.000	0.000	0.000	0.000	0.000	0.000
158	A	242	LEU	0	-0.051	-0.002	39.143	0.000	0.000	0.000	0.000	0.000	0.000
159	A	243	VAL	0	0.011	-0.002	34.429	-0.003	-0.003	0.000	0.000	0.000	0.000
160	A	244	ALA	0	0.022	-0.002	30.338	0.004	0.004	0.000	0.000	0.000	0.000
161	A	245	GLU	-1	-0.766	-0.858	29.374	-0.176	-0.176	0.000	0.000	0.000	0.000
162	A	246	GLN	0	0.041	-0.003	25.836	0.011	0.011	0.000	0.000	0.000	0.000
163	A	247	SER	0	-0.061	-0.029	27.455	-0.014	-0.014	0.000	0.000	0.000	0.000
164	A	248	SER	0	0.011	-0.002	29.816	0.000	0.000	0.000	0.000	0.000	0.000
165	A	249	GLY	0	-0.018	-0.006	26.839	-0.003	-0.003	0.000	0.000	0.000	0.000
166	A	250	GLU	-1	-0.854	-0.920	25.645	-0.287	-0.287	0.000	0.000	0.000	0.000
167	A	251	GLN	0	-0.083	-0.054	27.911	0.001	0.001	0.000	0.000	0.000	0.000
168	A	252	GLU	-1	-0.959	-0.957	31.024	-0.177	-0.177	0.000	0.000	0.000	0.000
169	A	253	GLU	-1	-0.753	-0.879	32.759	-0.176	-0.176	0.000	0.000	0.000	0.000
170	A	254	GLU	-1	-0.856	-0.907	36.414	-0.138	-0.138	0.000	0.000	0.000	0.000
171	A	255	ASN	0	-0.071	-0.051	38.915	0.007	0.007	0.000	0.000	0.000	0.000
172	A	256	LEU	0	-0.039	-0.011	39.089	0.007	0.007	0.000	0.000	0.000	0.000
173	A	257	ILE	0	0.061	0.030	38.910	-0.004	-0.004	0.000	0.000	0.000	0.000
174	A	258	ARG	1	0.749	0.845	33.006	0.184	0.184	0.000	0.000	0.000	0.000
175	A	259	LEU	0	0.007	0.002	38.052	0.003	0.003	0.000	0.000	0.000	0.000
176	A	260	ASP	-1	-0.867	-0.945	36.903	-0.121	-0.121	0.000	0.000	0.000	0.000
177	A	261	THR	0	0.024	-0.007	37.953	0.007	0.007	0.000	0.000	0.000	0.000
178	A	262	ARG	1	0.862	0.917	31.768	0.146	0.146	0.000	0.000	0.000	0.000
179	A	263	HIS	0	-0.090	-0.022	37.330	0.001	0.001	0.000	0.000	0.000	0.000
180	A	264	LEU	0	-0.074	-0.035	40.272	0.006	0.006	0.000	0.000	0.000	0.000
181	A	265	PHE	0	-0.002	-0.001	38.119	0.003	0.003	0.000	0.000	0.000	0.000
182	A	266	ASP	-1	-0.841	-0.900	36.853	-0.081	-0.081	0.000	0.000	0.000	0.000
183	A	267	ALA	0	-0.047	-0.018	31.527	-0.006	-0.006	0.000	0.000	0.000	0.000
184	A	268	ASN	0	-0.038	-0.031	30.795	0.013	0.013	0.000	0.000	0.000	0.000
185	A	269	THR	0	-0.014	-0.026	26.350	-0.002	-0.002	0.000	0.000	0.000	0.000
186	A	270	VAL	0	-0.024	0.017	23.390	0.004	0.004	0.000	0.000	0.000	0.000
187	A	271	TRP	0	0.015	-0.007	23.975	-0.001	-0.001	0.000	0.000	0.000	0.000
188	A	272	LEU	0	0.027	0.012	17.869	-0.020	-0.020	0.000	0.000	0.000	0.000
189	A	273	GLY	0	-0.016	-0.004	21.677	0.029	0.029	0.000	0.000	0.000	0.000
190	A	274	LEU	0	0.044	0.015	18.671	-0.025	-0.025	0.000	0.000	0.000	0.000
191	A	275	LYS	1	0.903	0.942	23.004	0.100	0.100	0.000	0.000	0.000	0.000
192	A	276	ARG	1	0.912	0.949	24.623	0.050	0.050	0.000	0.000	0.000	0.000
193	A	277	GLY	0	-0.002	0.002	26.093	0.000	0.000	0.000	0.000	0.000	0.000
194	A	278	GLN	0	-0.058	-0.013	22.450	0.013	0.013	0.000	0.000	0.000	0.000
195	A	279	LEU	0	0.005	-0.007	20.817	0.003	0.003	0.000	0.000	0.000	0.000
196	A	280	GLN	0	0.028	-0.015	16.792	-0.029	-0.029	0.000	0.000	0.000	0.000
197	A	281	ARG	1	0.850	0.942	12.338	0.279	0.279	0.000	0.000	0.000	0.000
198	A	282	ASN	0	0.015	-0.016	8.366	-0.082	-0.082	0.000	0.000	0.000	0.000
199	A	283	TYR	0	0.046	-0.002	9.736	0.009	0.009	0.000	0.000	0.000	0.000
200	A	284	VAL	0	0.006	0.018	10.690	-0.101	-0.101	0.000	0.000	0.000	0.000
201	A	285	TRP	0	-0.017	-0.017	12.557	-0.016	-0.016	0.000	0.000	0.000	0.000
202	A	286	ARG	1	0.855	0.914	5.477	0.050	0.050	0.000	0.000	0.000	0.000
203	A	287	PHE	0	0.040	0.018	10.283	-0.067	-0.067	0.000	0.000	0.000	0.000
204	A	288	LEU	0	0.026	0.010	11.960	-0.001	-0.001	0.000	0.000	0.000	0.000
205	A	289	GLU	-1	-0.854	-0.905	8.677	-0.251	-0.251	0.000	0.000	0.000	0.000
206	A	290	LEU	0	-0.019	-0.008	7.826	-0.004	-0.004	0.000	0.000	0.000	0.000
207	A	291	CYS	0	-0.073	-0.021	10.669	-0.012	-0.012	0.000	0.000	0.000	0.000
208	A	292	ASN	0	-0.044	-0.042	14.164	0.048	0.048	0.000	0.000	0.000	0.000
209	A	293	ALA	0	0.031	0.023	14.071	0.026	0.026	0.000	0.000	0.000	0.000
210	A	294	GLY	0	-0.047	-0.011	15.087	0.056	0.056	0.000	0.000	0.000	0.000
211	A	295	LEU	0	-0.041	-0.017	16.460	0.045	0.045	0.000	0.000	0.000	0.000
212	A	296	SER	0	0.051	0.009	14.552	-0.002	-0.002	0.000	0.000	0.000	0.000
213	A	297	VAL	0	0.027	-0.006	11.256	-0.027	-0.027	0.000	0.000	0.000	0.000
214	A	298	GLU	-1	-0.839	-0.923	14.190	0.291	0.291	0.000	0.000	0.000	0.000
215	A	299	ASP	-1	-0.822	-0.880	17.196	0.092	0.092	0.000	0.000	0.000	0.000
216	A	300	ILE	0	-0.002	0.010	15.416	-0.017	-0.017	0.000	0.000	0.000	0.000
217	A	301	LYS	1	0.833	0.909	13.642	-0.248	-0.248	0.000	0.000	0.000	0.000
218	A	302	ARG	1	0.844	0.910	19.492	-0.140	-0.140	0.000	0.000	0.000	0.000
219	A	303	GLN	0	0.004	0.001	22.421	-0.016	-0.016	0.000	0.000	0.000	0.000
220	A	304	VAL	0	-0.020	-0.003	21.117	-0.010	-0.010	0.000	0.000	0.000	0.000
221	A	305	MET	0	-0.046	-0.025	21.503	-0.005	-0.005	0.000	0.000	0.000	0.000
222	A	306	GLU	-1	-0.965	-0.973	25.004	0.015	0.015	0.000	0.000	0.000	0.000
223	A	307	SER	0	-0.036	0.000	27.781	-0.003	-0.003	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:85:SER)