FMO DATABASE

FMODB ID: 1717Z

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	OptH
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	-2638335.452591
FMO2-HF: Nuclear repulsion	2551535.045952
FMO2-HF: Total energy	-86800.40664
FMO2-MP2: Total energy	-87058.707951

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.
-15.658	-12.507	9.222	-5.106	-7.266	0.007

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 : 0.015 / q_NPA : -0.019

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	-0.080	-0.029	2.147	-6.287	-4.811	5.659	-3.149	-3.986	0.019
4	A	88	THR	0	-0.017	-0.027	2.619	-2.580	-0.944	1.034	-1.116	-1.554	-0.011
5	A	89	ASN	0	0.038	0.016	4.489	-1.459	-1.370	-0.001	-0.012	-0.075	0.000
6	A	90	ASP	-1	-0.875	-0.918	6.451	-0.361	-0.361	0.000	0.000	0.000	0.000
7	A	91	THR	0	-0.109	-0.047	7.636	0.327	0.327	0.000	0.000	0.000	0.000
8	A	92	SER	0	0.071	0.034	9.377	-0.141	-0.141	0.000	0.000	0.000	0.000
9	A	93	GLY	0	0.021	0.005	12.736	0.124	0.124	0.000	0.000	0.000	0.000
10	A	94	VAL	0	0.022	0.013	15.509	-0.087	-0.087	0.000	0.000	0.000	0.000
11	A	95	LEU	0	-0.031	0.001	13.650	0.032	0.032	0.000	0.000	0.000	0.000
12	A	96	THR	0	0.039	0.014	16.782	-0.034	-0.034	0.000	0.000	0.000	0.000
13	A	97	ILE	0	-0.030	-0.014	16.078	0.025	0.025	0.000	0.000	0.000	0.000
14	A	98	ALA	0	0.026	0.022	20.478	0.002	0.002	0.000	0.000	0.000	0.000
15	A	99	THR	0	-0.030	-0.039	22.742	0.003	0.003	0.000	0.000	0.000	0.000
16	A	100	THR	0	0.036	0.020	24.894	0.005	0.005	0.000	0.000	0.000	0.000
17	A	101	HIS	0	0.024	0.011	26.275	-0.020	-0.020	0.000	0.000	0.000	0.000
18	A	102	THR	0	0.026	0.002	27.102	-0.015	-0.015	0.000	0.000	0.000	0.000
19	A	103	GLN	0	0.034	0.007	22.739	0.009	0.009	0.000	0.000	0.000	0.000
20	A	104	ALA	0	0.029	0.011	22.442	-0.033	-0.033	0.000	0.000	0.000	0.000
21	A	105	ARG	1	0.837	0.916	22.635	0.226	0.226	0.000	0.000	0.000	0.000
22	A	106	TYR	0	0.016	0.010	23.928	-0.003	-0.003	0.000	0.000	0.000	0.000
23	A	107	SER	0	-0.034	-0.020	20.685	0.015	0.015	0.000	0.000	0.000	0.000
24	A	108	LEU	0	0.004	0.002	17.657	-0.032	-0.032	0.000	0.000	0.000	0.000
25	A	109	PRO	0	0.015	0.035	16.796	-0.085	-0.085	0.000	0.000	0.000	0.000
26	A	110	GLU	-1	-0.960	-0.977	15.117	-0.605	-0.605	0.000	0.000	0.000	0.000
27	A	111	VAL	0	0.066	0.027	12.788	-0.135	-0.135	0.000	0.000	0.000	0.000
28	A	112	ILE	0	-0.027	-0.020	12.058	-0.175	-0.175	0.000	0.000	0.000	0.000
29	A	113	LYS	1	0.923	0.960	12.041	0.598	0.598	0.000	0.000	0.000	0.000
30	A	114	ALA	0	0.042	0.026	8.980	-0.258	-0.258	0.000	0.000	0.000	0.000
31	A	115	PHE	0	-0.005	-0.016	7.466	-0.612	-0.612	0.000	0.000	0.000	0.000
32	A	116	ARG	1	0.939	0.960	7.843	0.714	0.714	0.000	0.000	0.000	0.000
33	A	117	GLU	-1	-0.940	-0.948	6.221	-2.459	-2.459	0.000	0.000	0.000	0.000
34	A	118	LEU	0	-0.061	-0.028	2.342	-1.007	-1.403	2.532	-0.753	-1.383	-0.001
35	A	119	PHE	0	-0.063	-0.057	4.115	-0.902	-0.674	-0.001	-0.056	-0.171	0.000
36	A	120	PRO	0	0.022	0.035	5.835	0.665	0.665	0.000	0.000	0.000	0.000
37	A	121	GLU	-1	-0.911	-0.951	8.776	-0.580	-0.580	0.000	0.000	0.000	0.000
38	A	122	VAL	0	-0.103	-0.048	10.572	0.265	0.265	0.000	0.000	0.000	0.000
39	A	123	ARG	1	0.800	0.908	12.308	0.349	0.349	0.000	0.000	0.000	0.000
40	A	124	LEU	0	-0.007	-0.001	14.252	0.038	0.038	0.000	0.000	0.000	0.000
41	A	125	GLU	-1	-0.837	-0.915	16.118	-0.329	-0.329	0.000	0.000	0.000	0.000
42	A	126	LEU	0	-0.013	-0.018	18.296	0.002	0.002	0.000	0.000	0.000	0.000
43	A	127	ILE	0	0.019	0.020	21.863	0.017	0.017	0.000	0.000	0.000	0.000
44	A	128	GLN	0	-0.034	-0.026	25.405	0.008	0.008	0.000	0.000	0.000	0.000
45	A	129	GLY	0	0.031	0.015	27.494	0.011	0.011	0.000	0.000	0.000	0.000
46	A	130	THR	0	-0.030	-0.023	30.053	0.000	0.000	0.000	0.000	0.000	0.000
47	A	131	PRO	0	0.057	0.008	30.207	-0.003	-0.003	0.000	0.000	0.000	0.000
48	A	132	GLN	0	0.016	-0.003	31.067	0.003	0.003	0.000	0.000	0.000	0.000
49	A	133	GLU	-1	-0.839	-0.921	31.242	-0.142	-0.142	0.000	0.000	0.000	0.000
50	A	134	ILE	0	-0.054	-0.004	26.200	-0.001	-0.001	0.000	0.000	0.000	0.000
51	A	135	ALA	0	0.015	0.009	28.121	-0.002	-0.002	0.000	0.000	0.000	0.000
52	A	136	THR	0	-0.009	0.001	30.074	0.008	0.008	0.000	0.000	0.000	0.000
53	A	137	LEU	0	-0.017	-0.013	27.387	0.004	0.004	0.000	0.000	0.000	0.000
54	A	138	LEU	0	-0.020	0.003	23.313	0.001	0.001	0.000	0.000	0.000	0.000
55	A	139	GLN	0	-0.057	-0.030	26.994	0.009	0.009	0.000	0.000	0.000	0.000
56	A	140	ASN	0	-0.036	-0.035	29.987	0.018	0.018	0.000	0.000	0.000	0.000
57	A	141	GLY	0	-0.033	-0.003	25.651	0.004	0.004	0.000	0.000	0.000	0.000
58	A	142	GLU	-1	-0.925	-0.958	25.222	-0.165	-0.165	0.000	0.000	0.000	0.000
59	A	143	ALA	0	-0.059	-0.031	23.339	-0.024	-0.024	0.000	0.000	0.000	0.000
60	A	144	ASP	-1	-0.853	-0.899	18.885	-0.271	-0.271	0.000	0.000	0.000	0.000
61	A	145	ILE	0	-0.034	-0.020	15.954	0.024	0.024	0.000	0.000	0.000	0.000
62	A	146	GLY	0	0.004	0.011	20.474	-0.013	-0.013	0.000	0.000	0.000	0.000
63	A	147	ILE	0	-0.010	-0.011	18.906	0.008	0.008	0.000	0.000	0.000	0.000
64	A	148	ALA	0	0.026	0.003	23.325	-0.004	-0.004	0.000	0.000	0.000	0.000
65	A	149	SER	0	0.019	0.003	26.584	0.006	0.006	0.000	0.000	0.000	0.000
66	A	150	GLU	-1	-0.921	-0.960	28.894	-0.090	-0.090	0.000	0.000	0.000	0.000
67	A	151	ARG	1	0.878	0.940	30.462	0.085	0.085	0.000	0.000	0.000	0.000
68	A	152	LEU	0	0.057	0.035	25.403	0.001	0.001	0.000	0.000	0.000	0.000
69	A	153	SER	0	-0.003	-0.013	28.670	0.003	0.003	0.000	0.000	0.000	0.000
70	A	154	ASN	0	-0.028	-0.013	29.793	0.012	0.012	0.000	0.000	0.000	0.000
71	A	155	ASP	-1	-0.833	-0.904	31.147	-0.069	-0.069	0.000	0.000	0.000	0.000
72	A	156	PRO	0	0.000	0.000	31.607	0.002	0.002	0.000	0.000	0.000	0.000
73	A	157	GLN	0	-0.039	-0.034	31.349	0.001	0.001	0.000	0.000	0.000	0.000
74	A	158	LEU	0	-0.049	-0.013	27.004	-0.007	-0.007	0.000	0.000	0.000	0.000
75	A	159	VAL	0	0.009	0.005	24.273	0.013	0.013	0.000	0.000	0.000	0.000
76	A	160	ALA	0	-0.017	-0.014	24.196	-0.016	-0.016	0.000	0.000	0.000	0.000
77	A	161	PHE	0	0.008	-0.001	20.714	0.018	0.018	0.000	0.000	0.000	0.000
78	A	162	PRO	0	-0.014	-0.004	22.601	-0.023	-0.023	0.000	0.000	0.000	0.000
79	A	163	TRP	0	0.008	-0.004	17.308	0.002	0.002	0.000	0.000	0.000	0.000
80	A	164	PHE	0	0.012	0.003	20.845	0.009	0.009	0.000	0.000	0.000	0.000
81	A	165	ARG	1	0.904	0.942	23.296	0.077	0.077	0.000	0.000	0.000	0.000
82	A	166	TRP	0	-0.003	0.014	26.892	-0.005	-0.005	0.000	0.000	0.000	0.000
83	A	167	HIS	0	0.056	0.024	29.136	0.009	0.009	0.000	0.000	0.000	0.000
84	A	168	HIS	0	-0.029	-0.025	32.578	-0.007	-0.007	0.000	0.000	0.000	0.000
85	A	169	SER	0	-0.066	-0.029	34.944	0.004	0.004	0.000	0.000	0.000	0.000
86	A	170	LEU	0	0.024	0.009	36.675	-0.002	-0.002	0.000	0.000	0.000	0.000
87	A	171	LEU	0	-0.018	0.004	37.105	-0.002	-0.002	0.000	0.000	0.000	0.000
88	A	172	VAL	0	-0.013	-0.015	39.924	0.004	0.004	0.000	0.000	0.000	0.000
89	A	173	PRO	0	0.046	0.007	42.572	-0.003	-0.003	0.000	0.000	0.000	0.000
90	A	174	HIS	0	0.026	0.030	40.849	0.007	0.007	0.000	0.000	0.000	0.000
91	A	175	ASP	-1	-0.915	-0.939	45.021	-0.073	-0.073	0.000	0.000	0.000	0.000
92	A	176	HIS	0	-0.017	0.010	47.143	0.005	0.005	0.000	0.000	0.000	0.000
93	A	177	PRO	0	0.051	0.016	48.992	0.001	0.001	0.000	0.000	0.000	0.000
94	A	178	LEU	0	-0.003	-0.012	46.660	0.002	0.002	0.000	0.000	0.000	0.000
95	A	179	THR	0	-0.070	-0.035	44.935	0.001	0.001	0.000	0.000	0.000	0.000
96	A	180	GLN	0	-0.025	-0.017	47.054	0.004	0.004	0.000	0.000	0.000	0.000
97	A	181	ILE	0	-0.051	-0.005	49.776	0.004	0.004	0.000	0.000	0.000	0.000
98	A	182	SER	0	-0.020	-0.046	48.161	-0.003	-0.003	0.000	0.000	0.000	0.000
99	A	183	PRO	0	-0.078	0.013	47.446	0.002	0.002	0.000	0.000	0.000	0.000
100	A	184	LEU	0	0.075	0.035	43.206	0.001	0.001	0.000	0.000	0.000	0.000
101	A	185	THR	0	0.024	-0.004	46.285	0.000	0.000	0.000	0.000	0.000	0.000
102	A	186	LEU	0	0.024	0.009	44.276	-0.002	-0.002	0.000	0.000	0.000	0.000
103	A	187	GLU	-1	-0.792	-0.929	47.638	-0.048	-0.048	0.000	0.000	0.000	0.000
104	A	188	SER	0	-0.063	-0.023	49.457	0.001	0.001	0.000	0.000	0.000	0.000
105	A	189	ILE	0	0.012	0.004	43.944	-0.001	-0.001	0.000	0.000	0.000	0.000
106	A	190	ALA	0	-0.034	-0.027	48.112	-0.002	-0.002	0.000	0.000	0.000	0.000
107	A	191	LYS	1	0.865	0.954	49.986	0.049	0.049	0.000	0.000	0.000	0.000
108	A	192	TRP	0	-0.012	-0.005	48.873	0.000	0.000	0.000	0.000	0.000	0.000
109	A	193	PRO	0	0.058	0.027	49.297	0.000	0.000	0.000	0.000	0.000	0.000
110	A	194	LEU	0	0.001	0.003	44.275	-0.004	-0.004	0.000	0.000	0.000	0.000
111	A	195	ILE	0	-0.025	0.006	41.808	0.000	0.000	0.000	0.000	0.000	0.000
112	A	196	THR	0	0.009	-0.016	39.165	-0.004	-0.004	0.000	0.000	0.000	0.000
113	A	197	TYR	0	0.000	0.005	33.333	0.001	0.001	0.000	0.000	0.000	0.000
114	A	198	ARG	1	0.998	1.002	38.422	0.117	0.117	0.000	0.000	0.000	0.000
115	A	199	GLN	0	-0.011	-0.018	38.814	-0.001	-0.001	0.000	0.000	0.000	0.000
116	A	200	GLY	0	-0.016	-0.005	37.736	-0.002	-0.002	0.000	0.000	0.000	0.000
117	A	201	ILE	0	-0.070	-0.035	34.002	-0.006	-0.006	0.000	0.000	0.000	0.000
118	A	202	THR	0	0.017	-0.001	31.351	0.002	0.002	0.000	0.000	0.000	0.000
119	A	203	GLY	0	0.134	0.082	33.155	0.002	0.002	0.000	0.000	0.000	0.000
120	A	204	ARG	1	0.807	0.913	34.905	0.088	0.088	0.000	0.000	0.000	0.000
121	A	205	SER	0	0.026	0.001	37.993	0.003	0.003	0.000	0.000	0.000	0.000
122	A	206	ARG	1	0.960	0.982	33.588	0.083	0.083	0.000	0.000	0.000	0.000
123	A	207	ILE	0	-0.001	0.004	38.372	0.005	0.005	0.000	0.000	0.000	0.000
124	A	208	ASP	-1	-0.821	-0.912	41.157	-0.068	-0.068	0.000	0.000	0.000	0.000
125	A	209	ASP	-1	-0.903	-0.957	41.755	-0.054	-0.054	0.000	0.000	0.000	0.000
126	A	210	ALA	0	-0.044	-0.031	42.214	0.004	0.004	0.000	0.000	0.000	0.000
127	A	211	PHE	0	-0.014	-0.016	44.081	0.003	0.003	0.000	0.000	0.000	0.000
128	A	212	ALA	0	0.038	0.025	46.872	0.003	0.003	0.000	0.000	0.000	0.000
129	A	213	ARG	1	0.909	0.979	41.430	0.054	0.054	0.000	0.000	0.000	0.000
130	A	214	LYS	1	0.854	0.929	48.739	0.044	0.044	0.000	0.000	0.000	0.000
131	A	215	GLY	0	-0.015	-0.004	51.213	0.001	0.001	0.000	0.000	0.000	0.000
132	A	216	LEU	0	-0.050	-0.023	50.547	0.000	0.000	0.000	0.000	0.000	0.000
133	A	217	LEU	0	-0.006	-0.004	49.755	-0.001	-0.001	0.000	0.000	0.000	0.000
134	A	218	ALA	0	-0.003	-0.001	46.578	0.000	0.000	0.000	0.000	0.000	0.000
135	A	219	ASP	-1	-0.874	-0.929	48.541	-0.066	-0.066	0.000	0.000	0.000	0.000
136	A	220	ILE	0	-0.084	-0.038	44.208	-0.004	-0.004	0.000	0.000	0.000	0.000
137	A	221	VAL	0	0.051	0.028	47.031	0.001	0.001	0.000	0.000	0.000	0.000
138	A	222	LEU	0	-0.034	-0.015	41.760	-0.002	-0.002	0.000	0.000	0.000	0.000
139	A	223	SER	0	-0.052	-0.027	42.480	-0.001	-0.001	0.000	0.000	0.000	0.000
140	A	224	ALA	0	0.020	0.008	38.328	-0.001	-0.001	0.000	0.000	0.000	0.000
141	A	225	GLN	0	0.001	-0.036	35.523	0.011	0.011	0.000	0.000	0.000	0.000
142	A	226	ASP	-1	-0.855	-0.930	32.624	-0.174	-0.174	0.000	0.000	0.000	0.000
143	A	227	SER	0	0.063	0.023	31.910	0.011	0.011	0.000	0.000	0.000	0.000
144	A	228	ASP	-1	-0.803	-0.880	31.653	-0.206	-0.206	0.000	0.000	0.000	0.000
145	A	229	VAL	0	0.011	0.009	34.842	0.008	0.008	0.000	0.000	0.000	0.000
146	A	230	ILE	0	-0.034	-0.021	36.544	0.006	0.006	0.000	0.000	0.000	0.000
147	A	231	LYS	1	0.885	0.954	31.517	0.194	0.194	0.000	0.000	0.000	0.000
148	A	232	THR	0	-0.007	0.009	38.337	0.004	0.004	0.000	0.000	0.000	0.000
149	A	233	TYR	0	-0.016	-0.020	40.617	0.007	0.007	0.000	0.000	0.000	0.000
150	A	234	VAL	0	-0.015	-0.001	41.180	0.006	0.006	0.000	0.000	0.000	0.000
151	A	235	ALA	0	0.005	0.004	41.548	0.005	0.005	0.000	0.000	0.000	0.000
152	A	236	LEU	0	-0.083	-0.031	43.518	0.004	0.004	0.000	0.000	0.000	0.000
153	A	237	GLY	0	0.031	0.016	46.346	0.004	0.004	0.000	0.000	0.000	0.000
154	A	238	LEU	0	-0.098	-0.039	46.446	0.003	0.003	0.000	0.000	0.000	0.000
155	A	239	GLY	0	0.022	0.003	47.192	0.004	0.004	0.000	0.000	0.000	0.000
156	A	240	ILE	0	-0.010	0.014	44.396	-0.004	-0.004	0.000	0.000	0.000	0.000
157	A	241	GLY	0	0.044	0.015	40.681	0.000	0.000	0.000	0.000	0.000	0.000
158	A	242	LEU	0	-0.047	0.002	39.082	0.001	0.001	0.000	0.000	0.000	0.000
159	A	243	VAL	0	0.016	-0.003	34.387	-0.003	-0.003	0.000	0.000	0.000	0.000
160	A	244	ALA	0	0.031	0.009	30.239	0.005	0.005	0.000	0.000	0.000	0.000
161	A	245	GLU	-1	-0.825	-0.911	29.396	-0.138	-0.138	0.000	0.000	0.000	0.000
162	A	246	GLN	0	0.035	-0.006	26.121	0.013	0.013	0.000	0.000	0.000	0.000
163	A	247	SER	0	-0.068	-0.029	27.436	-0.014	-0.014	0.000	0.000	0.000	0.000
164	A	248	SER	0	0.003	-0.005	29.790	-0.001	-0.001	0.000	0.000	0.000	0.000
165	A	249	GLY	0	-0.029	-0.008	26.798	-0.004	-0.004	0.000	0.000	0.000	0.000
166	A	250	GLU	-1	-0.941	-0.978	25.127	-0.271	-0.271	0.000	0.000	0.000	0.000
167	A	251	GLN	0	-0.081	-0.040	27.859	-0.002	-0.002	0.000	0.000	0.000	0.000
168	A	252	GLU	-1	-0.984	-0.972	30.966	-0.147	-0.147	0.000	0.000	0.000	0.000
169	A	253	GLU	-1	-0.760	-0.917	32.718	-0.156	-0.156	0.000	0.000	0.000	0.000
170	A	254	GLU	-1	-0.840	-0.915	36.367	-0.120	-0.120	0.000	0.000	0.000	0.000
171	A	255	ASN	0	-0.085	-0.063	38.869	0.008	0.008	0.000	0.000	0.000	0.000
172	A	256	LEU	0	-0.028	-0.011	38.652	0.007	0.007	0.000	0.000	0.000	0.000
173	A	257	ILE	0	0.070	0.037	38.903	-0.003	-0.003	0.000	0.000	0.000	0.000
174	A	258	ARG	1	0.806	0.906	33.162	0.155	0.155	0.000	0.000	0.000	0.000
175	A	259	LEU	0	-0.003	-0.002	38.047	0.003	0.003	0.000	0.000	0.000	0.000
176	A	260	ASP	-1	-0.891	-0.947	36.984	-0.087	-0.087	0.000	0.000	0.000	0.000
177	A	261	THR	0	0.051	-0.002	37.950	0.004	0.004	0.000	0.000	0.000	0.000
178	A	262	ARG	1	0.894	0.928	31.702	0.107	0.107	0.000	0.000	0.000	0.000
179	A	263	HIS	0	-0.071	-0.015	37.310	0.002	0.002	0.000	0.000	0.000	0.000
180	A	264	LEU	0	-0.068	-0.030	40.260	0.005	0.005	0.000	0.000	0.000	0.000
181	A	265	PHE	0	-0.029	-0.013	38.079	0.002	0.002	0.000	0.000	0.000	0.000
182	A	266	ASP	-1	-0.901	-0.940	36.687	-0.055	-0.055	0.000	0.000	0.000	0.000
183	A	267	ALA	0	-0.067	-0.031	31.493	-0.006	-0.006	0.000	0.000	0.000	0.000
184	A	268	ASN	0	-0.033	-0.018	30.776	0.011	0.011	0.000	0.000	0.000	0.000
185	A	269	THR	0	-0.015	-0.026	26.171	0.003	0.003	0.000	0.000	0.000	0.000
186	A	270	VAL	0	-0.036	0.010	23.305	0.001	0.001	0.000	0.000	0.000	0.000
187	A	271	TRP	0	0.014	-0.006	23.883	0.004	0.004	0.000	0.000	0.000	0.000
188	A	272	LEU	0	0.024	0.012	17.773	-0.022	-0.022	0.000	0.000	0.000	0.000
189	A	273	GLY	0	-0.018	-0.003	21.552	0.029	0.029	0.000	0.000	0.000	0.000
190	A	274	LEU	0	0.033	0.008	18.700	-0.024	-0.024	0.000	0.000	0.000	0.000
191	A	275	LYS	1	0.937	0.975	22.841	0.087	0.087	0.000	0.000	0.000	0.000
192	A	276	ARG	1	0.947	0.971	24.639	0.025	0.025	0.000	0.000	0.000	0.000
193	A	277	GLY	0	-0.012	0.001	26.097	-0.002	-0.002	0.000	0.000	0.000	0.000
194	A	278	GLN	0	-0.029	0.007	22.705	0.014	0.014	0.000	0.000	0.000	0.000
195	A	279	LEU	0	-0.008	-0.015	20.781	0.006	0.006	0.000	0.000	0.000	0.000
196	A	280	GLN	0	0.044	0.007	17.053	-0.048	-0.048	0.000	0.000	0.000	0.000
197	A	281	ARG	1	0.872	0.934	12.497	0.303	0.303	0.000	0.000	0.000	0.000
198	A	282	ASN	0	0.012	-0.015	8.224	-0.050	-0.050	0.000	0.000	0.000	0.000
199	A	283	TYR	0	0.048	0.001	9.728	0.036	0.036	0.000	0.000	0.000	0.000
200	A	284	VAL	0	0.019	0.027	10.698	-0.080	-0.080	0.000	0.000	0.000	0.000
201	A	285	TRP	0	-0.017	-0.024	12.547	0.003	0.003	0.000	0.000	0.000	0.000
202	A	286	ARG	1	0.956	0.983	4.159	-0.185	-0.067	-0.001	-0.020	-0.097	0.000
203	A	287	PHE	0	0.025	0.016	10.122	-0.030	-0.030	0.000	0.000	0.000	0.000
204	A	288	LEU	0	0.019	-0.002	11.817	0.009	0.009	0.000	0.000	0.000	0.000
205	A	289	GLU	-1	-0.922	-0.960	9.112	0.118	0.118	0.000	0.000	0.000	0.000
206	A	290	LEU	0	-0.025	-0.013	7.598	-0.008	-0.008	0.000	0.000	0.000	0.000
207	A	291	CYS	0	-0.052	-0.008	10.586	-0.011	-0.011	0.000	0.000	0.000	0.000
208	A	292	ASN	0	-0.044	-0.039	14.088	0.023	0.023	0.000	0.000	0.000	0.000
209	A	293	ALA	0	0.034	0.022	14.036	0.030	0.030	0.000	0.000	0.000	0.000
210	A	294	GLY	0	-0.055	-0.013	15.053	0.048	0.048	0.000	0.000	0.000	0.000
211	A	295	LEU	0	-0.037	-0.015	16.397	0.034	0.034	0.000	0.000	0.000	0.000
212	A	296	SER	0	0.099	0.065	14.455	0.015	0.015	0.000	0.000	0.000	0.000
213	A	297	VAL	0	0.016	-0.002	11.291	-0.057	-0.057	0.000	0.000	0.000	0.000
214	A	298	GLU	-1	-0.933	-0.979	14.267	0.343	0.343	0.000	0.000	0.000	0.000
215	A	299	ASP	-1	-0.920	-0.970	17.153	0.145	0.145	0.000	0.000	0.000	0.000
216	A	300	ILE	0	-0.004	0.008	15.512	-0.027	-0.027	0.000	0.000	0.000	0.000
217	A	301	LYS	1	0.921	0.962	14.372	-0.235	-0.235	0.000	0.000	0.000	0.000
218	A	302	ARG	1	0.924	0.958	19.511	-0.199	-0.199	0.000	0.000	0.000	0.000
219	A	303	GLN	0	0.009	-0.005	22.325	-0.021	-0.021	0.000	0.000	0.000	0.000
220	A	304	VAL	0	-0.014	0.009	20.802	-0.013	-0.013	0.000	0.000	0.000	0.000
221	A	305	MET	0	-0.044	-0.032	21.212	-0.011	-0.011	0.000	0.000	0.000	0.000
222	A	306	GLU	-1	-0.987	-0.976	25.019	0.036	0.036	0.000	0.000	0.000	0.000
223	A	307	SER	0	-0.048	-0.007	27.798	-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)