FMO DATABASE

FMODB ID: ZYJNN

Calculation Name: 4IYP-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4IYP

Chain ID: A

ChEMBL ID:

UniProt ID: P78318

Base Structure: X-ray

Registration Date: 2023-06-20

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	208
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2467193.146624
FMO2-HF: Nuclear repulsion	2381980.239533
FMO2-HF: Total energy	-85212.907091
FMO2-MP2: Total energy	-85460.343688

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:0:SER)

Summations of interaction energy for fragment #1(A:0: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.
-2.823	0.773	0.495	-1.65	-2.441	0

Interaction energy analysis for fragmet #1(A:0:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.051 / q_NPA : -0.037

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	2	ALA	0	0.027	0.017	2.955	-3.952	-1.451	0.133	-1.202	-1.432	0.002
4	A	3	ALA	0	-0.025	-0.031	2.664	-0.829	0.070	0.363	-0.404	-0.858	-0.002
5	A	4	GLU	-1	-0.981	-0.977	4.398	1.276	1.472	-0.001	-0.044	-0.151	0.000
6	A	5	ASP	-1	-0.945	-0.964	6.117	0.440	0.440	0.000	0.000	0.000	0.000
7	A	6	GLU	-1	-0.943	-0.985	7.189	0.007	0.007	0.000	0.000	0.000	0.000
8	A	7	LEU	0	-0.108	-0.025	8.101	-0.029	-0.029	0.000	0.000	0.000	0.000
9	A	8	GLN	0	-0.018	-0.011	10.063	0.065	0.065	0.000	0.000	0.000	0.000
10	A	9	LEU	0	-0.010	-0.010	12.597	-0.025	-0.025	0.000	0.000	0.000	0.000
11	A	10	PRO	0	0.001	0.000	15.329	0.005	0.005	0.000	0.000	0.000	0.000
12	A	11	ARG	1	0.996	0.997	17.452	-0.078	-0.078	0.000	0.000	0.000	0.000
13	A	12	LEU	0	0.058	0.027	21.132	-0.008	-0.008	0.000	0.000	0.000	0.000
14	A	13	PRO	0	0.007	0.001	24.383	-0.006	-0.006	0.000	0.000	0.000	0.000
15	A	14	GLU	-1	-0.913	-0.942	21.976	0.002	0.002	0.000	0.000	0.000	0.000
16	A	15	LEU	0	-0.028	-0.012	20.718	-0.007	-0.007	0.000	0.000	0.000	0.000
17	A	16	PHE	0	-0.005	-0.013	24.474	-0.005	-0.005	0.000	0.000	0.000	0.000
18	A	17	GLU	-1	-0.904	-0.958	28.131	0.004	0.004	0.000	0.000	0.000	0.000
19	A	18	THR	0	-0.002	-0.002	25.438	-0.005	-0.005	0.000	0.000	0.000	0.000
20	A	19	GLY	0	-0.008	-0.010	27.616	-0.004	-0.004	0.000	0.000	0.000	0.000
21	A	20	ARG	1	0.918	0.967	28.804	-0.009	-0.009	0.000	0.000	0.000	0.000
22	A	21	GLN	0	0.030	0.012	29.963	-0.003	-0.003	0.000	0.000	0.000	0.000
23	A	22	LEU	0	-0.020	-0.009	27.194	-0.003	-0.003	0.000	0.000	0.000	0.000
24	A	23	LEU	0	-0.018	-0.010	31.659	-0.002	-0.002	0.000	0.000	0.000	0.000
25	A	24	ASP	-1	-0.908	-0.959	34.259	-0.004	-0.004	0.000	0.000	0.000	0.000
26	A	25	GLU	-1	-0.962	-0.997	32.635	-0.019	-0.019	0.000	0.000	0.000	0.000
27	A	26	VAL	0	-0.061	-0.042	33.716	-0.001	-0.001	0.000	0.000	0.000	0.000
28	A	27	GLU	-1	-0.941	-0.935	36.676	-0.009	-0.009	0.000	0.000	0.000	0.000
29	A	28	VAL	0	-0.038	-0.017	39.472	0.001	0.001	0.000	0.000	0.000	0.000
30	A	29	ALA	0	-0.034	0.002	38.083	-0.001	-0.001	0.000	0.000	0.000	0.000
31	A	30	THR	0	-0.033	-0.009	40.037	0.000	0.000	0.000	0.000	0.000	0.000
32	A	31	GLU	-1	-0.929	-0.969	37.604	-0.024	-0.024	0.000	0.000	0.000	0.000
33	A	32	PRO	0	-0.003	-0.013	40.729	0.001	0.001	0.000	0.000	0.000	0.000
34	A	33	ALA	0	0.089	0.063	39.433	-0.001	-0.001	0.000	0.000	0.000	0.000
35	A	34	GLY	0	0.002	-0.011	37.688	-0.001	-0.001	0.000	0.000	0.000	0.000
36	A	35	SER	0	-0.061	-0.047	37.407	-0.003	-0.003	0.000	0.000	0.000	0.000
37	A	36	ARG	1	0.966	0.969	30.817	0.054	0.054	0.000	0.000	0.000	0.000
38	A	37	ILE	0	0.031	0.014	32.260	-0.001	-0.001	0.000	0.000	0.000	0.000
39	A	38	VAL	0	0.047	0.039	32.808	0.000	0.000	0.000	0.000	0.000	0.000
40	A	39	GLN	0	-0.014	-0.021	32.283	0.000	0.000	0.000	0.000	0.000	0.000
41	A	40	GLU	-1	-0.922	-0.968	28.211	-0.051	-0.051	0.000	0.000	0.000	0.000
42	A	41	LYS	1	0.929	0.979	28.186	0.025	0.025	0.000	0.000	0.000	0.000
43	A	42	VAL	0	0.014	0.011	29.502	0.003	0.003	0.000	0.000	0.000	0.000
44	A	43	PHE	0	-0.031	-0.014	22.685	0.002	0.002	0.000	0.000	0.000	0.000
45	A	44	LYS	1	0.955	0.988	22.102	0.030	0.030	0.000	0.000	0.000	0.000
46	A	45	GLY	0	0.061	0.021	25.234	0.004	0.004	0.000	0.000	0.000	0.000
47	A	46	LEU	0	-0.041	-0.028	27.233	0.005	0.005	0.000	0.000	0.000	0.000
48	A	47	ASP	-1	-0.801	-0.885	20.839	-0.004	-0.004	0.000	0.000	0.000	0.000
49	A	48	LEU	0	-0.063	-0.028	22.088	0.007	0.007	0.000	0.000	0.000	0.000
50	A	49	LEU	0	0.020	-0.008	24.087	0.007	0.007	0.000	0.000	0.000	0.000
51	A	50	GLU	-1	-0.991	-0.981	21.991	0.006	0.006	0.000	0.000	0.000	0.000
52	A	51	LYS	1	0.873	0.923	17.516	-0.004	-0.004	0.000	0.000	0.000	0.000
53	A	52	ALA	0	-0.047	-0.017	22.046	0.009	0.009	0.000	0.000	0.000	0.000
54	A	53	ALA	0	0.000	-0.012	24.866	0.005	0.005	0.000	0.000	0.000	0.000
55	A	54	GLU	-1	-0.876	-0.927	20.172	0.064	0.064	0.000	0.000	0.000	0.000
56	A	55	MET	0	-0.052	-0.029	21.159	0.010	0.010	0.000	0.000	0.000	0.000
57	A	56	LEU	0	-0.023	-0.032	23.173	0.003	0.003	0.000	0.000	0.000	0.000
58	A	57	SER	0	-0.033	-0.005	25.274	0.001	0.001	0.000	0.000	0.000	0.000
59	A	58	GLN	0	-0.050	-0.027	21.087	0.008	0.008	0.000	0.000	0.000	0.000
60	A	59	LEU	0	-0.098	-0.050	24.413	0.005	0.005	0.000	0.000	0.000	0.000
61	A	60	ASP	-1	-0.954	-0.959	26.627	0.048	0.048	0.000	0.000	0.000	0.000
62	A	61	LEU	0	-0.040	-0.017	29.786	-0.002	-0.002	0.000	0.000	0.000	0.000
63	A	62	PHE	0	-0.034	-0.018	31.869	-0.003	-0.003	0.000	0.000	0.000	0.000
64	A	63	SER	0	0.049	0.052	33.947	0.000	0.000	0.000	0.000	0.000	0.000
65	A	64	ARG	1	0.946	0.950	36.194	-0.024	-0.024	0.000	0.000	0.000	0.000
66	A	65	ASN	0	-0.134	-0.079	39.092	-0.002	-0.002	0.000	0.000	0.000	0.000
67	A	66	GLU	-1	-0.817	-0.912	37.709	0.037	0.037	0.000	0.000	0.000	0.000
68	A	67	ASP	-1	-0.861	-0.922	41.583	0.020	0.020	0.000	0.000	0.000	0.000
69	A	68	LEU	0	0.010	-0.006	41.179	0.001	0.001	0.000	0.000	0.000	0.000
70	A	69	GLU	-1	-0.977	-1.004	42.275	0.021	0.021	0.000	0.000	0.000	0.000
71	A	70	GLU	-1	-0.971	-0.973	40.415	0.032	0.032	0.000	0.000	0.000	0.000
72	A	71	ILE	0	-0.032	0.021	36.534	0.002	0.002	0.000	0.000	0.000	0.000
73	A	72	ALA	0	0.055	0.029	35.890	-0.002	-0.002	0.000	0.000	0.000	0.000
74	A	73	SER	0	0.011	-0.046	37.880	-0.001	-0.001	0.000	0.000	0.000	0.000
75	A	74	THR	0	-0.048	-0.032	33.925	-0.002	-0.002	0.000	0.000	0.000	0.000
76	A	75	ASP	-1	-0.852	-0.930	32.478	0.039	0.039	0.000	0.000	0.000	0.000
77	A	76	LEU	0	0.016	0.014	34.382	-0.001	-0.001	0.000	0.000	0.000	0.000
78	A	77	LYS	1	0.868	0.946	32.162	-0.025	-0.025	0.000	0.000	0.000	0.000
79	A	78	TYR	0	0.024	0.008	29.429	-0.003	-0.003	0.000	0.000	0.000	0.000
80	A	79	LEU	0	0.060	0.042	32.806	-0.001	-0.001	0.000	0.000	0.000	0.000
81	A	80	LEU	0	-0.066	-0.042	35.224	-0.002	-0.002	0.000	0.000	0.000	0.000
82	A	81	VAL	0	-0.010	0.008	28.882	-0.003	-0.003	0.000	0.000	0.000	0.000
83	A	82	PRO	0	0.031	0.021	32.237	-0.003	-0.003	0.000	0.000	0.000	0.000
84	A	83	ALA	0	0.025	0.008	33.449	-0.003	-0.003	0.000	0.000	0.000	0.000
85	A	84	PHE	0	-0.005	-0.003	32.701	-0.003	-0.003	0.000	0.000	0.000	0.000
86	A	85	GLN	0	0.023	0.014	27.832	-0.001	-0.001	0.000	0.000	0.000	0.000
87	A	86	GLY	0	0.027	0.019	32.296	-0.003	-0.003	0.000	0.000	0.000	0.000
88	A	87	ALA	0	-0.003	-0.005	35.623	-0.002	-0.002	0.000	0.000	0.000	0.000
89	A	88	LEU	0	0.011	-0.010	30.673	-0.002	-0.002	0.000	0.000	0.000	0.000
90	A	89	THR	0	-0.048	-0.016	32.565	-0.003	-0.003	0.000	0.000	0.000	0.000
91	A	90	MET	0	-0.042	-0.012	33.879	-0.003	-0.003	0.000	0.000	0.000	0.000
92	A	91	LYS	1	0.814	0.897	35.365	0.009	0.009	0.000	0.000	0.000	0.000
93	A	92	GLN	0	0.001	0.014	30.406	0.000	0.000	0.000	0.000	0.000	0.000
94	A	93	VAL	0	-0.031	-0.007	34.930	0.001	0.001	0.000	0.000	0.000	0.000
95	A	94	ASN	0	0.032	-0.010	32.636	-0.003	-0.003	0.000	0.000	0.000	0.000
96	A	95	PRO	0	0.052	0.037	36.450	0.001	0.001	0.000	0.000	0.000	0.000
97	A	96	SER	0	-0.060	-0.024	36.428	0.001	0.001	0.000	0.000	0.000	0.000
98	A	97	LYS	1	0.912	0.942	30.971	0.037	0.037	0.000	0.000	0.000	0.000
99	A	98	ARG	1	0.883	0.949	36.057	0.016	0.016	0.000	0.000	0.000	0.000
100	A	99	LEU	0	0.014	-0.001	38.604	0.001	0.001	0.000	0.000	0.000	0.000
101	A	100	ASP	-1	-0.935	-0.966	32.374	-0.018	-0.018	0.000	0.000	0.000	0.000
102	A	101	HIS	0	0.020	-0.003	32.339	0.000	0.000	0.000	0.000	0.000	0.000
103	A	102	LEU	0	0.018	0.022	35.608	0.002	0.002	0.000	0.000	0.000	0.000
104	A	103	GLN	0	0.005	-0.007	37.122	0.002	0.002	0.000	0.000	0.000	0.000
105	A	104	ARG	1	0.977	0.993	27.932	0.015	0.015	0.000	0.000	0.000	0.000
106	A	105	ALA	0	0.029	0.018	34.470	0.002	0.002	0.000	0.000	0.000	0.000
107	A	106	ARG	1	0.779	0.875	36.338	0.002	0.002	0.000	0.000	0.000	0.000
108	A	107	GLU	-1	-0.939	-0.958	34.135	0.005	0.005	0.000	0.000	0.000	0.000
109	A	108	HIS	0	0.011	0.013	30.027	0.004	0.004	0.000	0.000	0.000	0.000
110	A	109	PHE	0	0.008	-0.005	35.094	0.002	0.002	0.000	0.000	0.000	0.000
111	A	110	ILE	0	-0.007	0.005	38.619	0.001	0.001	0.000	0.000	0.000	0.000
112	A	111	ASN	0	0.013	0.009	33.119	0.002	0.002	0.000	0.000	0.000	0.000
113	A	112	TYR	0	-0.041	-0.025	36.827	0.002	0.002	0.000	0.000	0.000	0.000
114	A	113	LEU	0	-0.006	-0.005	37.901	0.001	0.001	0.000	0.000	0.000	0.000
115	A	114	THR	0	-0.006	-0.022	39.144	0.001	0.001	0.000	0.000	0.000	0.000
116	A	115	GLN	0	0.021	0.015	35.199	0.000	0.000	0.000	0.000	0.000	0.000
117	A	116	CYS	0	-0.030	-0.019	39.298	0.001	0.001	0.000	0.000	0.000	0.000
118	A	117	HIS	0	-0.035	-0.007	41.938	0.001	0.001	0.000	0.000	0.000	0.000
119	A	118	CYS	0	-0.056	-0.026	41.323	0.000	0.000	0.000	0.000	0.000	0.000
120	A	119	TYR	0	0.001	-0.003	37.679	0.000	0.000	0.000	0.000	0.000	0.000
121	A	120	HIS	0	-0.076	-0.031	43.324	-0.001	-0.001	0.000	0.000	0.000	0.000
122	A	121	VAL	0	-0.006	0.004	42.450	-0.001	-0.001	0.000	0.000	0.000	0.000
123	A	122	ALA	0	-0.023	-0.028	45.803	-0.001	-0.001	0.000	0.000	0.000	0.000
124	A	123	GLU	-1	-0.956	-0.965	48.704	0.009	0.009	0.000	0.000	0.000	0.000
125	A	124	PHE	0	-0.068	-0.044	44.450	-0.001	-0.001	0.000	0.000	0.000	0.000
126	A	125	GLU	-1	-0.952	-0.971	50.108	0.005	0.005	0.000	0.000	0.000	0.000
127	A	126	LEU	0	-0.016	0.002	43.018	-0.001	-0.001	0.000	0.000	0.000	0.000
128	A	127	PRO	0	-0.008	-0.005	44.994	0.000	0.000	0.000	0.000	0.000	0.000
129	A	142	SER	0	0.025	0.013	45.280	0.001	0.001	0.000	0.000	0.000	0.000
130	A	143	MET	0	0.074	0.017	40.927	-0.001	-0.001	0.000	0.000	0.000	0.000
131	A	144	ALA	0	-0.012	0.004	41.124	-0.001	-0.001	0.000	0.000	0.000	0.000
132	A	145	TYR	0	-0.028	0.016	42.920	0.000	0.000	0.000	0.000	0.000	0.000
133	A	146	PRO	0	-0.057	-0.037	44.958	0.000	0.000	0.000	0.000	0.000	0.000
134	A	147	SER	0	0.047	0.010	47.198	0.001	0.001	0.000	0.000	0.000	0.000
135	A	148	LEU	0	-0.068	-0.027	48.956	-0.001	-0.001	0.000	0.000	0.000	0.000
136	A	149	VAL	0	0.081	0.039	52.439	0.001	0.001	0.000	0.000	0.000	0.000
137	A	150	ALA	0	0.013	0.008	54.699	-0.001	-0.001	0.000	0.000	0.000	0.000
138	A	151	MET	0	-0.055	-0.056	58.340	0.000	0.000	0.000	0.000	0.000	0.000
139	A	152	ALA	0	0.054	0.028	57.384	0.000	0.000	0.000	0.000	0.000	0.000
140	A	153	SER	0	0.037	0.017	57.897	0.001	0.001	0.000	0.000	0.000	0.000
141	A	154	GLN	0	-0.044	-0.004	58.415	0.000	0.000	0.000	0.000	0.000	0.000
142	A	155	ARG	1	1.008	1.001	57.557	0.002	0.002	0.000	0.000	0.000	0.000
143	A	156	GLN	0	-0.019	-0.019	59.007	0.000	0.000	0.000	0.000	0.000	0.000
144	A	157	ALA	0	0.086	0.043	55.528	0.000	0.000	0.000	0.000	0.000	0.000
145	A	158	LYS	1	1.001	1.011	52.179	0.003	0.003	0.000	0.000	0.000	0.000
146	A	159	ILE	0	-0.018	-0.010	55.656	0.000	0.000	0.000	0.000	0.000	0.000
147	A	160	GLN	0	-0.021	-0.014	55.943	0.000	0.000	0.000	0.000	0.000	0.000
148	A	161	ARG	1	0.952	0.964	50.191	0.000	0.000	0.000	0.000	0.000	0.000
149	A	162	TYR	0	-0.032	-0.005	52.798	0.000	0.000	0.000	0.000	0.000	0.000
150	A	163	LYS	1	0.926	0.941	54.227	0.000	0.000	0.000	0.000	0.000	0.000
151	A	164	GLN	0	0.027	0.031	51.868	0.000	0.000	0.000	0.000	0.000	0.000
152	A	165	LYS	1	1.020	1.006	46.425	0.001	0.001	0.000	0.000	0.000	0.000
153	A	166	LYS	1	0.898	0.955	50.708	0.002	0.002	0.000	0.000	0.000	0.000
154	A	167	GLU	-1	-0.921	-0.954	52.869	0.003	0.003	0.000	0.000	0.000	0.000
155	A	168	LEU	0	-0.024	-0.011	48.221	0.000	0.000	0.000	0.000	0.000	0.000
156	A	169	GLU	-1	-0.853	-0.940	47.107	-0.001	-0.001	0.000	0.000	0.000	0.000
157	A	170	HIS	0	-0.005	0.014	49.014	-0.001	-0.001	0.000	0.000	0.000	0.000
158	A	171	ARG	1	0.995	1.003	50.509	-0.005	-0.005	0.000	0.000	0.000	0.000
159	A	172	LEU	0	0.018	0.004	44.282	0.000	0.000	0.000	0.000	0.000	0.000
160	A	173	SER	0	-0.120	-0.058	46.741	0.000	0.000	0.000	0.000	0.000	0.000
161	A	174	ALA	0	-0.021	-0.009	48.167	0.000	0.000	0.000	0.000	0.000	0.000
162	A	175	MET	0	-0.061	-0.020	46.496	0.000	0.000	0.000	0.000	0.000	0.000
163	A	176	LYS	1	0.930	0.967	40.297	0.001	0.001	0.000	0.000	0.000	0.000
164	A	177	SER	0	0.022	0.002	42.751	0.001	0.001	0.000	0.000	0.000	0.000
165	A	178	ALA	0	0.022	0.022	43.347	0.000	0.000	0.000	0.000	0.000	0.000
166	A	179	VAL	0	0.000	0.011	40.062	0.001	0.001	0.000	0.000	0.000	0.000
167	A	180	GLU	-1	-0.895	-0.955	38.339	0.004	0.004	0.000	0.000	0.000	0.000
168	A	181	SER	0	-0.076	-0.037	38.808	0.000	0.000	0.000	0.000	0.000	0.000
169	A	182	GLY	0	-0.003	0.000	40.800	0.000	0.000	0.000	0.000	0.000	0.000
170	A	183	GLN	0	-0.114	-0.060	41.432	0.000	0.000	0.000	0.000	0.000	0.000
171	A	184	ALA	0	-0.019	-0.009	44.169	-0.001	-0.001	0.000	0.000	0.000	0.000
172	A	185	ASP	-1	-0.847	-0.915	44.360	0.015	0.015	0.000	0.000	0.000	0.000
173	A	186	ASP	-1	-0.812	-0.907	42.257	0.022	0.022	0.000	0.000	0.000	0.000
174	A	187	GLU	-1	-0.931	-0.950	44.627	0.013	0.013	0.000	0.000	0.000	0.000
175	A	188	ARG	1	0.940	0.962	46.651	-0.010	-0.010	0.000	0.000	0.000	0.000
176	A	189	VAL	0	-0.038	-0.017	40.301	-0.001	-0.001	0.000	0.000	0.000	0.000
177	A	190	ARG	1	0.895	0.931	41.092	-0.023	-0.023	0.000	0.000	0.000	0.000
178	A	191	GLU	-1	-0.923	-0.952	43.803	0.009	0.009	0.000	0.000	0.000	0.000
179	A	192	TYR	0	0.002	-0.009	40.265	-0.002	-0.002	0.000	0.000	0.000	0.000
180	A	193	TYR	0	-0.012	-0.029	37.390	-0.001	-0.001	0.000	0.000	0.000	0.000
181	A	194	LEU	0	0.052	0.030	41.911	0.000	0.000	0.000	0.000	0.000	0.000
182	A	195	LEU	0	-0.007	-0.005	44.565	-0.001	-0.001	0.000	0.000	0.000	0.000
183	A	196	HIS	0	-0.045	-0.022	40.717	-0.001	-0.001	0.000	0.000	0.000	0.000
184	A	197	LEU	0	0.042	0.035	39.011	-0.001	-0.001	0.000	0.000	0.000	0.000
185	A	198	GLN	0	0.047	0.018	42.412	0.000	0.000	0.000	0.000	0.000	0.000
186	A	199	ARG	1	0.882	0.951	41.840	-0.002	-0.002	0.000	0.000	0.000	0.000
187	A	200	TRP	0	0.018	-0.022	38.896	-0.002	-0.002	0.000	0.000	0.000	0.000
188	A	201	ILE	0	0.010	0.029	42.662	-0.001	-0.001	0.000	0.000	0.000	0.000
189	A	202	ASP	-1	-0.899	-0.955	44.481	0.003	0.003	0.000	0.000	0.000	0.000
190	A	203	ILE	0	-0.050	-0.028	42.124	-0.001	-0.001	0.000	0.000	0.000	0.000
191	A	204	SER	0	0.026	0.001	41.089	-0.001	-0.001	0.000	0.000	0.000	0.000
192	A	205	LEU	0	-0.024	-0.006	42.926	-0.001	-0.001	0.000	0.000	0.000	0.000
193	A	206	GLU	-1	-1.038	-1.018	46.293	-0.003	-0.003	0.000	0.000	0.000	0.000
194	A	207	GLU	-1	-0.886	-0.955	42.002	-0.007	-0.007	0.000	0.000	0.000	0.000
195	A	208	ILE	0	-0.028	0.000	42.139	-0.001	-0.001	0.000	0.000	0.000	0.000
196	A	209	GLU	-1	-0.893	-0.936	44.595	-0.002	-0.002	0.000	0.000	0.000	0.000
197	A	210	SER	0	-0.008	0.000	45.598	-0.001	-0.001	0.000	0.000	0.000	0.000
198	A	211	ILE	0	0.025	-0.004	40.528	-0.001	-0.001	0.000	0.000	0.000	0.000
199	A	212	ASP	-1	-0.763	-0.892	44.381	-0.003	-0.003	0.000	0.000	0.000	0.000
200	A	213	GLN	0	-0.066	-0.039	46.691	0.000	0.000	0.000	0.000	0.000	0.000
201	A	214	GLU	-1	-0.797	-0.884	43.878	-0.014	-0.014	0.000	0.000	0.000	0.000
202	A	215	ILE	0	0.011	-0.005	41.695	-0.001	-0.001	0.000	0.000	0.000	0.000
203	A	216	LYS	1	0.862	0.952	45.304	0.006	0.006	0.000	0.000	0.000	0.000
204	A	217	ILE	0	-0.003	-0.005	48.650	0.000	0.000	0.000	0.000	0.000	0.000
205	A	218	LEU	0	-0.030	-0.014	42.993	-0.001	-0.001	0.000	0.000	0.000	0.000
206	A	219	ARG	1	0.838	0.924	41.829	0.009	0.009	0.000	0.000	0.000	0.000
207	A	220	GLU	-1	-0.923	-0.946	46.842	-0.009	-0.009	0.000	0.000	0.000	0.000
208	A	221	ARG	1	0.886	0.948	42.926	0.017	0.017	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:0:SER)