FMO DATABASE

FMODB ID: R5ZY8

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

Total energy (hartree)

FMO2-HF: Electronic energy	-2467906.971631
FMO2-HF: Nuclear repulsion	2382692.653893
FMO2-HF: Total energy	-85214.317738
FMO2-MP2: Total energy	-85461.711269

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.
-8.036	-4.271	0.519	-1.876	-2.408	0.005

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 : -0.020 / q_NPA : -0.024

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	0.025	0.018	3.166	-1.605	1.003	0.132	-1.296	-1.444	0.005
4	A	3	ALA	0	-0.018	-0.025	2.657	-2.796	-1.783	0.388	-0.548	-0.853	0.000
5	A	4	GLU	-1	-0.974	-0.976	4.364	-3.848	-3.704	-0.001	-0.032	-0.111	0.000
6	A	5	ASP	-1	-0.936	-0.965	6.114	0.043	0.043	0.000	0.000	0.000	0.000
7	A	6	GLU	-1	-0.952	-0.985	7.712	0.517	0.517	0.000	0.000	0.000	0.000
8	A	7	LEU	0	-0.115	-0.026	7.753	0.137	0.137	0.000	0.000	0.000	0.000
9	A	8	GLN	0	0.003	0.000	10.049	-0.047	-0.047	0.000	0.000	0.000	0.000
10	A	9	LEU	0	-0.002	-0.005	12.193	0.051	0.051	0.000	0.000	0.000	0.000
11	A	10	PRO	0	-0.002	0.002	15.331	0.007	0.007	0.000	0.000	0.000	0.000
12	A	11	ARG	1	0.948	0.974	17.070	0.161	0.161	0.000	0.000	0.000	0.000
13	A	12	LEU	0	0.070	0.029	20.938	0.014	0.014	0.000	0.000	0.000	0.000
14	A	13	PRO	0	0.013	0.004	23.921	0.009	0.009	0.000	0.000	0.000	0.000
15	A	14	GLU	-1	-0.892	-0.942	21.655	-0.067	-0.067	0.000	0.000	0.000	0.000
16	A	15	LEU	0	-0.023	0.004	19.995	0.013	0.013	0.000	0.000	0.000	0.000
17	A	16	PHE	0	0.012	-0.005	24.057	0.009	0.009	0.000	0.000	0.000	0.000
18	A	17	GLU	-1	-0.845	-0.914	27.629	-0.032	-0.032	0.000	0.000	0.000	0.000
19	A	18	THR	0	-0.025	-0.025	25.160	0.009	0.009	0.000	0.000	0.000	0.000
20	A	19	GLY	0	0.007	-0.004	27.178	0.006	0.006	0.000	0.000	0.000	0.000
21	A	20	ARG	1	0.814	0.897	28.273	0.038	0.038	0.000	0.000	0.000	0.000
22	A	21	GLN	0	-0.005	-0.004	30.322	0.006	0.006	0.000	0.000	0.000	0.000
23	A	22	LEU	0	-0.016	-0.006	26.801	0.004	0.004	0.000	0.000	0.000	0.000
24	A	23	LEU	0	-0.021	-0.011	31.290	0.004	0.004	0.000	0.000	0.000	0.000
25	A	24	ASP	-1	-0.907	-0.960	33.665	-0.020	-0.020	0.000	0.000	0.000	0.000
26	A	25	GLU	-1	-0.905	-0.948	32.350	-0.001	-0.001	0.000	0.000	0.000	0.000
27	A	26	VAL	0	-0.061	-0.043	33.098	0.003	0.003	0.000	0.000	0.000	0.000
28	A	27	GLU	-1	-0.894	-0.916	36.166	-0.014	-0.014	0.000	0.000	0.000	0.000
29	A	28	VAL	0	-0.046	-0.024	39.154	0.001	0.001	0.000	0.000	0.000	0.000
30	A	29	ALA	0	-0.031	0.006	37.697	0.002	0.002	0.000	0.000	0.000	0.000
31	A	30	THR	0	-0.042	-0.010	39.714	0.000	0.000	0.000	0.000	0.000	0.000
32	A	31	GLU	-1	-0.918	-0.967	37.146	0.008	0.008	0.000	0.000	0.000	0.000
33	A	32	PRO	0	0.000	-0.011	40.422	-0.002	-0.002	0.000	0.000	0.000	0.000
34	A	33	ALA	0	0.082	0.043	38.875	0.001	0.001	0.000	0.000	0.000	0.000
35	A	34	GLY	0	0.004	-0.008	37.057	-0.001	-0.001	0.000	0.000	0.000	0.000
36	A	35	SER	0	-0.054	-0.026	36.821	0.003	0.003	0.000	0.000	0.000	0.000
37	A	36	ARG	1	0.974	0.976	30.467	-0.039	-0.039	0.000	0.000	0.000	0.000
38	A	37	ILE	0	0.022	0.011	31.787	0.000	0.000	0.000	0.000	0.000	0.000
39	A	38	VAL	0	0.048	0.035	32.462	-0.002	-0.002	0.000	0.000	0.000	0.000
40	A	39	GLN	0	-0.027	-0.038	31.784	-0.004	-0.004	0.000	0.000	0.000	0.000
41	A	40	GLU	-1	-0.913	-0.967	27.654	0.028	0.028	0.000	0.000	0.000	0.000
42	A	41	LYS	1	0.859	0.933	27.601	-0.006	-0.006	0.000	0.000	0.000	0.000
43	A	42	VAL	0	0.014	0.009	28.878	-0.006	-0.006	0.000	0.000	0.000	0.000
44	A	43	PHE	0	-0.030	-0.011	22.078	-0.006	-0.006	0.000	0.000	0.000	0.000
45	A	44	LYS	1	0.963	0.990	22.155	0.018	0.018	0.000	0.000	0.000	0.000
46	A	45	GLY	0	0.055	0.018	24.496	-0.010	-0.010	0.000	0.000	0.000	0.000
47	A	46	LEU	0	-0.032	-0.022	26.458	-0.008	-0.008	0.000	0.000	0.000	0.000
48	A	47	ASP	-1	-0.788	-0.871	19.880	-0.087	-0.087	0.000	0.000	0.000	0.000
49	A	48	LEU	0	-0.036	-0.023	21.388	-0.015	-0.015	0.000	0.000	0.000	0.000
50	A	49	LEU	0	0.018	-0.004	23.299	-0.013	-0.013	0.000	0.000	0.000	0.000
51	A	50	GLU	-1	-0.987	-0.979	21.484	-0.095	-0.095	0.000	0.000	0.000	0.000
52	A	51	LYS	1	0.819	0.889	17.203	0.101	0.101	0.000	0.000	0.000	0.000
53	A	52	ALA	0	-0.047	-0.016	21.279	-0.014	-0.014	0.000	0.000	0.000	0.000
54	A	53	ALA	0	0.008	-0.011	24.092	-0.006	-0.006	0.000	0.000	0.000	0.000
55	A	54	GLU	-1	-0.857	-0.907	19.668	-0.194	-0.194	0.000	0.000	0.000	0.000
56	A	55	MET	0	-0.040	-0.027	20.497	-0.019	-0.019	0.000	0.000	0.000	0.000
57	A	56	LEU	0	-0.033	-0.031	22.447	0.002	0.002	0.000	0.000	0.000	0.000
58	A	57	SER	0	-0.039	-0.006	24.409	0.006	0.006	0.000	0.000	0.000	0.000
59	A	58	GLN	0	-0.068	-0.051	20.387	-0.002	-0.002	0.000	0.000	0.000	0.000
60	A	59	LEU	0	-0.092	-0.045	23.780	-0.002	-0.002	0.000	0.000	0.000	0.000
61	A	60	ASP	-1	-0.961	-0.964	25.975	-0.097	-0.097	0.000	0.000	0.000	0.000
62	A	61	LEU	0	-0.042	-0.019	28.847	0.006	0.006	0.000	0.000	0.000	0.000
63	A	62	PHE	0	-0.038	-0.019	31.190	0.007	0.007	0.000	0.000	0.000	0.000
64	A	63	SER	0	0.030	0.011	33.292	-0.002	-0.002	0.000	0.000	0.000	0.000
65	A	64	ARG	1	0.943	0.945	35.560	0.057	0.057	0.000	0.000	0.000	0.000
66	A	65	ASN	0	-0.123	-0.075	38.459	0.003	0.003	0.000	0.000	0.000	0.000
67	A	66	GLU	-1	-0.755	-0.846	36.852	-0.070	-0.070	0.000	0.000	0.000	0.000
68	A	67	ASP	-1	-0.887	-0.932	40.939	-0.040	-0.040	0.000	0.000	0.000	0.000
69	A	68	LEU	0	0.015	-0.002	40.502	-0.003	-0.003	0.000	0.000	0.000	0.000
70	A	69	GLU	-1	-0.893	-0.960	41.561	-0.039	-0.039	0.000	0.000	0.000	0.000
71	A	70	GLU	-1	-0.987	-0.981	39.839	-0.051	-0.051	0.000	0.000	0.000	0.000
72	A	71	ILE	0	-0.052	0.007	35.975	-0.004	-0.004	0.000	0.000	0.000	0.000
73	A	72	ALA	0	0.040	0.022	35.377	0.005	0.005	0.000	0.000	0.000	0.000
74	A	73	SER	0	0.016	-0.054	37.324	-0.001	-0.001	0.000	0.000	0.000	0.000
75	A	74	THR	0	-0.043	-0.022	33.651	0.002	0.002	0.000	0.000	0.000	0.000
76	A	75	ASP	-1	-0.856	-0.936	32.136	-0.077	-0.077	0.000	0.000	0.000	0.000
77	A	76	LEU	0	0.023	0.021	33.800	-0.002	-0.002	0.000	0.000	0.000	0.000
78	A	77	LYS	1	0.868	0.937	31.424	0.060	0.060	0.000	0.000	0.000	0.000
79	A	78	TYR	0	-0.009	-0.001	29.361	0.002	0.002	0.000	0.000	0.000	0.000
80	A	79	LEU	0	0.059	0.044	32.043	-0.002	-0.002	0.000	0.000	0.000	0.000
81	A	80	LEU	0	-0.062	-0.042	34.489	0.002	0.002	0.000	0.000	0.000	0.000
82	A	81	VAL	0	-0.004	0.009	28.069	0.003	0.003	0.000	0.000	0.000	0.000
83	A	82	PRO	0	0.038	0.018	31.466	0.003	0.003	0.000	0.000	0.000	0.000
84	A	83	ALA	0	0.025	0.013	32.704	0.004	0.004	0.000	0.000	0.000	0.000
85	A	84	PHE	0	-0.004	-0.005	31.646	0.004	0.004	0.000	0.000	0.000	0.000
86	A	85	GLN	0	0.030	0.019	26.998	0.003	0.003	0.000	0.000	0.000	0.000
87	A	86	GLY	0	0.024	0.028	31.546	0.004	0.004	0.000	0.000	0.000	0.000
88	A	87	ALA	0	-0.007	-0.007	34.890	0.004	0.004	0.000	0.000	0.000	0.000
89	A	88	LEU	0	0.011	-0.005	29.752	0.004	0.004	0.000	0.000	0.000	0.000
90	A	89	THR	0	-0.040	-0.026	32.044	0.003	0.003	0.000	0.000	0.000	0.000
91	A	90	MET	0	-0.057	-0.020	33.174	0.004	0.004	0.000	0.000	0.000	0.000
92	A	91	LYS	1	0.790	0.888	34.728	0.018	0.018	0.000	0.000	0.000	0.000
93	A	92	GLN	0	0.002	0.021	29.969	0.000	0.000	0.000	0.000	0.000	0.000
94	A	93	VAL	0	-0.029	-0.002	34.302	0.000	0.000	0.000	0.000	0.000	0.000
95	A	94	ASN	0	0.017	-0.013	32.348	0.003	0.003	0.000	0.000	0.000	0.000
96	A	95	PRO	0	0.051	0.033	36.062	-0.002	-0.002	0.000	0.000	0.000	0.000
97	A	96	SER	0	-0.054	-0.020	35.917	-0.002	-0.002	0.000	0.000	0.000	0.000
98	A	97	LYS	1	0.911	0.942	31.284	-0.004	-0.004	0.000	0.000	0.000	0.000
99	A	98	ARG	1	0.860	0.911	35.707	0.009	0.009	0.000	0.000	0.000	0.000
100	A	99	LEU	0	0.022	0.002	38.189	-0.002	-0.002	0.000	0.000	0.000	0.000
101	A	100	ASP	-1	-0.877	-0.919	32.447	-0.026	-0.026	0.000	0.000	0.000	0.000
102	A	101	HIS	0	0.002	-0.017	31.885	0.000	0.000	0.000	0.000	0.000	0.000
103	A	102	LEU	0	-0.002	0.020	35.136	-0.003	-0.003	0.000	0.000	0.000	0.000
104	A	103	GLN	0	-0.008	-0.005	36.606	-0.001	-0.001	0.000	0.000	0.000	0.000
105	A	104	ARG	1	0.957	0.963	27.969	0.036	0.036	0.000	0.000	0.000	0.000
106	A	105	ALA	0	0.024	0.018	33.965	-0.004	-0.004	0.000	0.000	0.000	0.000
107	A	106	ARG	1	0.752	0.829	35.703	0.027	0.027	0.000	0.000	0.000	0.000
108	A	107	GLU	-1	-0.944	-0.962	33.154	-0.053	-0.053	0.000	0.000	0.000	0.000
109	A	108	HIS	0	0.013	0.013	29.214	-0.004	-0.004	0.000	0.000	0.000	0.000
110	A	109	PHE	0	0.013	-0.002	34.391	-0.002	-0.002	0.000	0.000	0.000	0.000
111	A	110	ILE	0	-0.007	0.001	37.901	0.000	0.000	0.000	0.000	0.000	0.000
112	A	111	ASN	0	0.012	0.021	33.123	-0.001	-0.001	0.000	0.000	0.000	0.000
113	A	112	TYR	0	-0.021	-0.008	36.135	-0.002	-0.002	0.000	0.000	0.000	0.000
114	A	113	LEU	0	-0.010	-0.007	37.173	0.000	0.000	0.000	0.000	0.000	0.000
115	A	114	THR	0	-0.016	-0.037	38.411	0.001	0.001	0.000	0.000	0.000	0.000
116	A	115	GLN	0	0.027	0.020	34.769	0.003	0.003	0.000	0.000	0.000	0.000
117	A	116	CYS	0	-0.014	-0.015	38.598	0.001	0.001	0.000	0.000	0.000	0.000
118	A	117	HIS	0	-0.060	-0.023	41.213	0.000	0.000	0.000	0.000	0.000	0.000
119	A	118	CYS	0	-0.072	-0.034	40.599	0.001	0.001	0.000	0.000	0.000	0.000
120	A	119	TYR	0	0.000	0.000	37.185	0.000	0.000	0.000	0.000	0.000	0.000
121	A	120	HIS	0	-0.099	-0.048	42.623	0.003	0.003	0.000	0.000	0.000	0.000
122	A	121	VAL	0	0.003	0.010	41.652	0.002	0.002	0.000	0.000	0.000	0.000
123	A	122	ALA	0	-0.027	-0.026	45.063	0.002	0.002	0.000	0.000	0.000	0.000
124	A	123	GLU	-1	-0.950	-0.962	47.975	-0.026	-0.026	0.000	0.000	0.000	0.000
125	A	124	PHE	0	-0.065	-0.043	43.712	0.001	0.001	0.000	0.000	0.000	0.000
126	A	125	GLU	-1	-0.952	-0.969	49.404	-0.024	-0.024	0.000	0.000	0.000	0.000
127	A	126	LEU	0	-0.008	0.005	42.408	0.000	0.000	0.000	0.000	0.000	0.000
128	A	127	PRO	0	-0.007	-0.006	44.252	0.001	0.001	0.000	0.000	0.000	0.000
129	A	142	SER	0	0.028	0.012	44.656	-0.002	-0.002	0.000	0.000	0.000	0.000
130	A	143	MET	0	0.077	0.026	40.427	0.000	0.000	0.000	0.000	0.000	0.000
131	A	144	ALA	0	-0.012	0.005	40.588	-0.001	-0.001	0.000	0.000	0.000	0.000
132	A	145	TYR	0	-0.019	0.016	42.494	0.002	0.002	0.000	0.000	0.000	0.000
133	A	146	PRO	0	-0.069	-0.036	44.535	0.000	0.000	0.000	0.000	0.000	0.000
134	A	147	SER	0	0.061	0.006	46.649	-0.001	-0.001	0.000	0.000	0.000	0.000
135	A	148	LEU	0	-0.078	-0.029	48.425	0.001	0.001	0.000	0.000	0.000	0.000
136	A	149	VAL	0	0.073	0.029	51.856	0.000	0.000	0.000	0.000	0.000	0.000
137	A	150	ALA	0	0.021	0.013	54.103	0.001	0.001	0.000	0.000	0.000	0.000
138	A	151	MET	0	-0.055	-0.050	57.750	0.000	0.000	0.000	0.000	0.000	0.000
139	A	152	ALA	0	0.041	0.022	56.765	0.000	0.000	0.000	0.000	0.000	0.000
140	A	153	SER	0	0.043	0.017	57.220	-0.001	-0.001	0.000	0.000	0.000	0.000
141	A	154	GLN	0	-0.036	-0.002	57.707	0.000	0.000	0.000	0.000	0.000	0.000
142	A	155	ARG	1	1.000	0.994	56.835	0.010	0.010	0.000	0.000	0.000	0.000
143	A	156	GLN	0	0.003	-0.005	58.262	0.000	0.000	0.000	0.000	0.000	0.000
144	A	157	ALA	0	0.076	0.037	54.842	0.000	0.000	0.000	0.000	0.000	0.000
145	A	158	LYS	1	0.886	0.947	50.801	0.015	0.015	0.000	0.000	0.000	0.000
146	A	159	ILE	0	-0.032	-0.012	54.893	0.000	0.000	0.000	0.000	0.000	0.000
147	A	160	GLN	0	-0.042	-0.021	55.623	0.000	0.000	0.000	0.000	0.000	0.000
148	A	161	ARG	1	0.845	0.888	49.044	0.019	0.019	0.000	0.000	0.000	0.000
149	A	162	TYR	0	-0.034	-0.007	52.021	0.000	0.000	0.000	0.000	0.000	0.000
150	A	163	LYS	1	0.931	0.944	53.442	0.012	0.012	0.000	0.000	0.000	0.000
151	A	164	GLN	0	0.020	0.029	51.091	0.000	0.000	0.000	0.000	0.000	0.000
152	A	165	LYS	1	0.971	0.981	46.673	0.018	0.018	0.000	0.000	0.000	0.000
153	A	166	LYS	1	0.836	0.914	49.807	0.012	0.012	0.000	0.000	0.000	0.000
154	A	167	GLU	-1	-0.814	-0.882	52.312	-0.015	-0.015	0.000	0.000	0.000	0.000
155	A	168	LEU	0	-0.007	-0.004	47.460	0.000	0.000	0.000	0.000	0.000	0.000
156	A	169	GLU	-1	-0.813	-0.898	46.543	-0.016	-0.016	0.000	0.000	0.000	0.000
157	A	170	HIS	0	-0.012	0.011	48.503	0.001	0.001	0.000	0.000	0.000	0.000
158	A	171	ARG	1	0.891	0.936	50.067	0.019	0.019	0.000	0.000	0.000	0.000
159	A	172	LEU	0	0.020	0.005	43.944	0.000	0.000	0.000	0.000	0.000	0.000
160	A	173	SER	0	-0.121	-0.061	46.543	0.000	0.000	0.000	0.000	0.000	0.000
161	A	174	ALA	0	-0.031	-0.014	47.985	0.001	0.001	0.000	0.000	0.000	0.000
162	A	175	MET	0	-0.048	-0.016	46.406	0.000	0.000	0.000	0.000	0.000	0.000
163	A	176	LYS	1	0.925	0.974	39.364	0.018	0.018	0.000	0.000	0.000	0.000
164	A	177	SER	0	-0.008	-0.007	42.750	-0.001	-0.001	0.000	0.000	0.000	0.000
165	A	178	ALA	0	0.043	0.025	43.343	0.000	0.000	0.000	0.000	0.000	0.000
166	A	179	VAL	0	0.018	0.019	40.117	-0.001	-0.001	0.000	0.000	0.000	0.000
167	A	180	GLU	-1	-0.850	-0.937	38.190	-0.025	-0.025	0.000	0.000	0.000	0.000
168	A	181	SER	0	-0.089	-0.048	38.801	0.000	0.000	0.000	0.000	0.000	0.000
169	A	182	GLY	0	-0.003	-0.003	40.789	0.001	0.001	0.000	0.000	0.000	0.000
170	A	183	GLN	0	-0.094	-0.045	41.422	0.001	0.001	0.000	0.000	0.000	0.000
171	A	184	ALA	0	-0.019	-0.003	44.044	0.001	0.001	0.000	0.000	0.000	0.000
172	A	185	ASP	-1	-0.851	-0.916	44.352	-0.025	-0.025	0.000	0.000	0.000	0.000
173	A	186	ASP	-1	-0.799	-0.890	42.102	-0.038	-0.038	0.000	0.000	0.000	0.000
174	A	187	GLU	-1	-0.920	-0.944	44.533	-0.025	-0.025	0.000	0.000	0.000	0.000
175	A	188	ARG	1	0.855	0.893	46.719	0.020	0.020	0.000	0.000	0.000	0.000
176	A	189	VAL	0	-0.036	-0.018	40.210	0.000	0.000	0.000	0.000	0.000	0.000
177	A	190	ARG	1	0.849	0.909	40.637	0.041	0.041	0.000	0.000	0.000	0.000
178	A	191	GLU	-1	-0.835	-0.888	43.394	-0.023	-0.023	0.000	0.000	0.000	0.000
179	A	192	TYR	0	-0.016	-0.018	40.006	0.001	0.001	0.000	0.000	0.000	0.000
180	A	193	TYR	0	-0.002	-0.022	36.921	-0.001	-0.001	0.000	0.000	0.000	0.000
181	A	194	LEU	0	0.049	0.026	41.386	-0.001	-0.001	0.000	0.000	0.000	0.000
182	A	195	LEU	0	-0.020	-0.010	43.871	0.001	0.001	0.000	0.000	0.000	0.000
183	A	196	HIS	0	-0.034	-0.016	40.051	0.000	0.000	0.000	0.000	0.000	0.000
184	A	197	LEU	0	0.041	0.033	38.098	0.001	0.001	0.000	0.000	0.000	0.000
185	A	198	GLN	0	0.039	0.014	41.636	0.000	0.000	0.000	0.000	0.000	0.000
186	A	199	ARG	1	0.885	0.936	41.489	0.023	0.023	0.000	0.000	0.000	0.000
187	A	200	TRP	0	0.021	-0.016	38.122	0.002	0.002	0.000	0.000	0.000	0.000
188	A	201	ILE	0	0.011	0.034	41.885	0.000	0.000	0.000	0.000	0.000	0.000
189	A	202	ASP	-1	-0.885	-0.952	43.722	-0.022	-0.022	0.000	0.000	0.000	0.000
190	A	203	ILE	0	-0.076	-0.043	41.437	0.001	0.001	0.000	0.000	0.000	0.000
191	A	204	SER	0	0.040	0.004	40.415	0.000	0.000	0.000	0.000	0.000	0.000
192	A	205	LEU	0	-0.021	-0.005	42.181	0.001	0.001	0.000	0.000	0.000	0.000
193	A	206	GLU	-1	-0.854	-0.911	45.560	-0.015	-0.015	0.000	0.000	0.000	0.000
194	A	207	GLU	-1	-0.862	-0.953	41.353	-0.017	-0.017	0.000	0.000	0.000	0.000
195	A	208	ILE	0	-0.010	0.006	41.262	0.001	0.001	0.000	0.000	0.000	0.000
196	A	209	GLU	-1	-0.805	-0.870	43.907	-0.017	-0.017	0.000	0.000	0.000	0.000
197	A	210	SER	0	-0.032	-0.006	44.939	0.002	0.002	0.000	0.000	0.000	0.000
198	A	211	ILE	0	0.038	-0.001	39.801	0.001	0.001	0.000	0.000	0.000	0.000
199	A	212	ASP	-1	-0.725	-0.848	43.791	-0.022	-0.022	0.000	0.000	0.000	0.000
200	A	213	GLN	0	-0.058	-0.030	46.166	0.001	0.001	0.000	0.000	0.000	0.000
201	A	214	GLU	-1	-0.768	-0.849	42.879	-0.010	-0.010	0.000	0.000	0.000	0.000
202	A	215	ILE	0	-0.005	-0.007	41.260	0.001	0.001	0.000	0.000	0.000	0.000
203	A	216	LYS	1	0.787	0.887	44.904	0.012	0.012	0.000	0.000	0.000	0.000
204	A	217	ILE	0	-0.006	0.001	48.334	0.001	0.001	0.000	0.000	0.000	0.000
205	A	218	LEU	0	-0.020	-0.009	42.107	0.001	0.001	0.000	0.000	0.000	0.000
206	A	219	ARG	1	0.842	0.924	41.556	0.020	0.020	0.000	0.000	0.000	0.000
207	A	220	GLU	-1	-0.848	-0.888	46.618	-0.010	-0.010	0.000	0.000	0.000	0.000
208	A	221	ARG	1	0.860	0.931	43.210	0.006	0.006	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

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