FMO DATABASE

FMODB ID: YNZR2

Calculation Name: 5A9B-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5A9B

Chain ID: A

ChEMBL ID:

UniProt ID: P11041

Base Structure: X-ray

Registration Date: 2023-09-26

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	OptAll
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	209
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2369798.328467
FMO2-HF: Nuclear repulsion	2286987.030909
FMO2-HF: Total energy	-82811.297558
FMO2-MP2: Total energy	-83055.829216

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:8:SER)

Summations of interaction energy for fragment #1(A:8: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.
-16.237	-10.727	3.702	-3.948	-5.264	0.03

Interaction energy analysis for fragmet #1(A:8:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.101 / q_NPA : 0.054

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	10	ARG	1	0.997	0.992	2.171	-14.750	-10.101	3.685	-3.728	-4.606	0.029
4	A	11	ASP	-1	-0.796	-0.870	3.534	-3.443	-2.648	0.018	-0.215	-0.598	0.001
5	A	12	PHE	0	0.041	0.001	5.301	-0.123	-0.057	-0.001	-0.005	-0.060	0.000
6	A	13	ARG	1	0.913	0.955	7.299	0.686	0.686	0.000	0.000	0.000	0.000
7	A	14	GLY	0	0.082	0.037	8.239	0.090	0.090	0.000	0.000	0.000	0.000
8	A	15	ARG	1	0.766	0.897	6.819	-0.553	-0.553	0.000	0.000	0.000	0.000
9	A	16	GLU	-1	-0.823	-0.917	10.186	-0.006	-0.006	0.000	0.000	0.000	0.000
10	A	17	GLN	0	-0.007	0.005	12.199	0.050	0.050	0.000	0.000	0.000	0.000
11	A	18	ARG	1	0.913	0.940	6.042	1.656	1.656	0.000	0.000	0.000	0.000
12	A	19	LEU	0	-0.015	0.022	13.576	0.041	0.041	0.000	0.000	0.000	0.000
13	A	20	PHE	0	0.067	0.032	16.022	0.027	0.027	0.000	0.000	0.000	0.000
14	A	21	ASN	0	-0.023	-0.019	16.500	0.044	0.044	0.000	0.000	0.000	0.000
15	A	22	SER	0	0.008	-0.020	16.508	0.023	0.023	0.000	0.000	0.000	0.000
16	A	23	GLU	-1	-0.926	-0.962	19.263	-0.075	-0.075	0.000	0.000	0.000	0.000
17	A	24	GLN	0	0.013	0.015	21.738	0.006	0.006	0.000	0.000	0.000	0.000
18	A	25	TYR	0	-0.027	0.000	22.480	0.018	0.018	0.000	0.000	0.000	0.000
19	A	26	ASN	0	-0.059	-0.057	21.816	0.024	0.024	0.000	0.000	0.000	0.000
20	A	27	TYR	0	0.015	0.007	25.083	0.012	0.012	0.000	0.000	0.000	0.000
21	A	28	ASN	0	0.006	0.013	27.360	0.010	0.010	0.000	0.000	0.000	0.000
22	A	29	SER	0	0.017	-0.006	27.697	0.008	0.008	0.000	0.000	0.000	0.000
23	A	30	SER	0	-0.059	-0.023	29.111	0.009	0.009	0.000	0.000	0.000	0.000
24	A	31	LEU	0	-0.013	-0.026	30.870	-0.001	-0.001	0.000	0.000	0.000	0.000
25	A	32	ASN	0	0.003	0.017	31.049	0.006	0.006	0.000	0.000	0.000	0.000
26	A	33	GLY	0	0.025	0.034	31.819	0.000	0.000	0.000	0.000	0.000	0.000
27	A	34	GLU	-1	-0.855	-0.937	32.775	-0.047	-0.047	0.000	0.000	0.000	0.000
28	A	35	VAL	0	-0.128	-0.038	33.977	-0.005	-0.005	0.000	0.000	0.000	0.000
29	A	36	SER	0	-0.001	-0.024	35.467	0.003	0.003	0.000	0.000	0.000	0.000
30	A	37	VAL	0	-0.037	-0.017	37.333	-0.002	-0.002	0.000	0.000	0.000	0.000
31	A	38	TRP	0	-0.001	-0.001	34.252	0.000	0.000	0.000	0.000	0.000	0.000
32	A	39	VAL	0	-0.024	-0.018	40.902	0.000	0.000	0.000	0.000	0.000	0.000
33	A	40	TYR	0	0.058	0.030	37.404	0.001	0.001	0.000	0.000	0.000	0.000
34	A	41	ALA	0	0.006	-0.003	43.961	0.001	0.001	0.000	0.000	0.000	0.000
35	A	42	TYR	0	0.015	0.003	41.540	0.001	0.001	0.000	0.000	0.000	0.000
36	A	43	TYR	0	-0.028	-0.047	48.114	0.002	0.002	0.000	0.000	0.000	0.000
37	A	44	SER	0	0.014	-0.003	51.167	-0.001	-0.001	0.000	0.000	0.000	0.000
38	A	45	ASP	-1	-0.823	-0.863	51.996	-0.036	-0.036	0.000	0.000	0.000	0.000
39	A	46	GLY	0	0.017	0.018	49.186	0.000	0.000	0.000	0.000	0.000	0.000
40	A	47	SER	0	-0.090	-0.059	47.337	-0.002	-0.002	0.000	0.000	0.000	0.000
41	A	48	VAL	0	-0.001	-0.015	43.403	0.000	0.000	0.000	0.000	0.000	0.000
42	A	49	LEU	0	-0.030	-0.002	45.996	0.000	0.000	0.000	0.000	0.000	0.000
43	A	50	VAL	0	0.014	-0.002	41.134	-0.001	-0.001	0.000	0.000	0.000	0.000
44	A	51	ILE	0	-0.029	-0.006	44.603	0.002	0.002	0.000	0.000	0.000	0.000
45	A	52	ASN	0	0.010	-0.006	38.410	-0.002	-0.002	0.000	0.000	0.000	0.000
46	A	53	LYS	1	0.852	0.932	41.256	0.039	0.039	0.000	0.000	0.000	0.000
47	A	54	ASN	0	-0.002	0.018	37.457	-0.007	-0.007	0.000	0.000	0.000	0.000
48	A	55	SER	0	0.076	0.025	38.790	0.004	0.004	0.000	0.000	0.000	0.000
49	A	56	GLN	0	0.076	0.048	37.005	-0.001	-0.001	0.000	0.000	0.000	0.000
50	A	57	TYR	0	0.047	0.023	38.303	0.001	0.001	0.000	0.000	0.000	0.000
51	A	58	LYS	1	0.829	0.902	39.917	0.032	0.032	0.000	0.000	0.000	0.000
52	A	59	VAL	0	0.007	0.025	39.697	0.002	0.002	0.000	0.000	0.000	0.000
53	A	60	GLY	0	0.067	0.018	42.571	0.000	0.000	0.000	0.000	0.000	0.000
54	A	61	ILE	0	-0.040	-0.009	44.204	0.001	0.001	0.000	0.000	0.000	0.000
55	A	62	SER	0	0.043	0.001	47.287	0.001	0.001	0.000	0.000	0.000	0.000
56	A	63	GLU	-1	-0.796	-0.842	49.015	-0.033	-0.033	0.000	0.000	0.000	0.000
57	A	64	THR	0	-0.042	-0.038	52.352	0.001	0.001	0.000	0.000	0.000	0.000
58	A	65	PHE	0	0.035	0.037	48.146	0.000	0.000	0.000	0.000	0.000	0.000
59	A	66	LYS	1	0.961	0.966	53.888	0.027	0.027	0.000	0.000	0.000	0.000
60	A	67	VAL	0	0.015	0.024	56.287	-0.001	-0.001	0.000	0.000	0.000	0.000
61	A	68	LEU	0	-0.007	0.014	53.957	0.001	0.001	0.000	0.000	0.000	0.000
62	A	69	LYS	1	0.882	0.912	58.108	0.026	0.026	0.000	0.000	0.000	0.000
63	A	70	GLU	-1	-0.879	-0.929	61.244	-0.021	-0.021	0.000	0.000	0.000	0.000
64	A	101	GLY	0	0.002	0.010	62.176	0.001	0.001	0.000	0.000	0.000	0.000
65	A	102	SER	0	-0.026	-0.011	63.415	0.000	0.000	0.000	0.000	0.000	0.000
66	A	103	GLY	0	0.002	-0.008	59.478	0.000	0.000	0.000	0.000	0.000	0.000
67	A	104	ALA	0	0.011	0.023	54.854	0.000	0.000	0.000	0.000	0.000	0.000
68	A	105	LYS	1	0.895	0.934	56.640	0.029	0.029	0.000	0.000	0.000	0.000
69	A	106	PRO	0	0.013	0.019	52.813	-0.001	-0.001	0.000	0.000	0.000	0.000
70	A	107	ARG	1	0.807	0.884	51.463	0.035	0.035	0.000	0.000	0.000	0.000
71	A	108	ALA	0	0.031	0.035	47.868	0.000	0.000	0.000	0.000	0.000	0.000
72	A	109	ILE	0	-0.006	-0.002	46.223	0.000	0.000	0.000	0.000	0.000	0.000
73	A	110	GLN	0	0.018	0.015	39.312	-0.003	-0.003	0.000	0.000	0.000	0.000
74	A	111	ILE	0	-0.051	-0.013	41.920	0.000	0.000	0.000	0.000	0.000	0.000
75	A	112	ILE	0	-0.007	0.000	35.943	-0.002	-0.002	0.000	0.000	0.000	0.000
76	A	113	PHE	0	-0.001	-0.008	36.977	0.003	0.003	0.000	0.000	0.000	0.000
77	A	114	SER	0	0.058	0.022	32.723	-0.004	-0.004	0.000	0.000	0.000	0.000
78	A	115	PRO	0	0.032	0.012	28.677	0.005	0.005	0.000	0.000	0.000	0.000
79	A	116	SER	0	0.011	0.009	31.252	0.000	0.000	0.000	0.000	0.000	0.000
80	A	117	VAL	0	0.006	0.020	32.554	0.006	0.006	0.000	0.000	0.000	0.000
81	A	118	ASN	0	0.007	-0.004	35.092	-0.005	-0.005	0.000	0.000	0.000	0.000
82	A	119	VAL	0	0.067	0.031	36.111	0.004	0.004	0.000	0.000	0.000	0.000
83	A	120	ARG	1	0.930	0.966	38.762	0.045	0.045	0.000	0.000	0.000	0.000
84	A	121	THR	0	-0.059	-0.037	40.759	0.003	0.003	0.000	0.000	0.000	0.000
85	A	122	ILE	0	-0.021	0.006	39.181	0.002	0.002	0.000	0.000	0.000	0.000
86	A	123	LYS	1	0.849	0.940	43.530	0.035	0.035	0.000	0.000	0.000	0.000
87	A	124	MET	0	-0.017	-0.003	47.232	-0.002	-0.002	0.000	0.000	0.000	0.000
88	A	125	ALA	0	0.052	0.030	49.057	0.001	0.001	0.000	0.000	0.000	0.000
89	A	126	LYS	1	0.831	0.901	52.519	0.029	0.029	0.000	0.000	0.000	0.000
90	A	127	GLY	0	0.084	0.033	54.436	0.001	0.001	0.000	0.000	0.000	0.000
91	A	128	ASN	0	-0.029	0.009	56.787	-0.002	-0.002	0.000	0.000	0.000	0.000
92	A	129	ALA	0	0.058	0.024	58.263	0.000	0.000	0.000	0.000	0.000	0.000
93	A	130	VAL	0	-0.018	-0.001	59.881	0.000	0.000	0.000	0.000	0.000	0.000
94	A	131	SER	0	0.007	-0.005	61.355	0.001	0.001	0.000	0.000	0.000	0.000
95	A	132	VAL	0	-0.025	-0.009	61.327	0.000	0.000	0.000	0.000	0.000	0.000
96	A	133	PRO	0	0.025	0.034	60.214	0.000	0.000	0.000	0.000	0.000	0.000
97	A	134	ASP	-1	-0.821	-0.910	57.373	-0.027	-0.027	0.000	0.000	0.000	0.000
98	A	135	GLU	-1	-0.886	-0.936	60.715	-0.021	-0.021	0.000	0.000	0.000	0.000
99	A	136	TYR	0	0.027	0.014	64.093	0.000	0.000	0.000	0.000	0.000	0.000
100	A	137	LEU	0	0.045	0.018	62.893	0.000	0.000	0.000	0.000	0.000	0.000
101	A	138	GLN	0	-0.011	-0.007	64.578	-0.001	-0.001	0.000	0.000	0.000	0.000
102	A	139	ARG	1	0.824	0.898	64.126	0.019	0.019	0.000	0.000	0.000	0.000
103	A	140	SER	0	-0.030	-0.009	60.123	0.000	0.000	0.000	0.000	0.000	0.000
104	A	141	HIS	0	0.037	0.029	53.759	0.001	0.001	0.000	0.000	0.000	0.000
105	A	142	PRO	0	-0.025	-0.015	55.975	-0.001	-0.001	0.000	0.000	0.000	0.000
106	A	143	TRP	0	-0.018	-0.027	50.747	-0.001	-0.001	0.000	0.000	0.000	0.000
107	A	144	GLU	-1	-0.844	-0.927	50.886	-0.030	-0.030	0.000	0.000	0.000	0.000
108	A	145	ALA	0	-0.018	-0.001	47.294	-0.002	-0.002	0.000	0.000	0.000	0.000
109	A	146	THR	0	-0.013	-0.026	45.602	-0.001	-0.001	0.000	0.000	0.000	0.000
110	A	147	GLY	0	0.044	0.029	42.015	-0.002	-0.002	0.000	0.000	0.000	0.000
111	A	148	ILE	0	-0.031	-0.028	41.190	-0.003	-0.003	0.000	0.000	0.000	0.000
112	A	149	LYS	1	0.957	0.978	42.282	0.037	0.037	0.000	0.000	0.000	0.000
113	A	150	TYR	0	-0.030	-0.007	38.365	0.000	0.000	0.000	0.000	0.000	0.000
114	A	151	ARG	1	0.896	0.950	36.932	0.062	0.062	0.000	0.000	0.000	0.000
115	A	152	LYS	1	0.931	0.955	31.741	0.075	0.075	0.000	0.000	0.000	0.000
116	A	153	ILE	0	0.047	0.040	30.809	-0.001	-0.001	0.000	0.000	0.000	0.000
117	A	154	LYS	1	0.850	0.904	26.506	0.119	0.119	0.000	0.000	0.000	0.000
118	A	155	ARG	1	0.864	0.915	23.212	0.175	0.175	0.000	0.000	0.000	0.000
119	A	156	ASP	-1	-0.834	-0.897	20.819	-0.206	-0.206	0.000	0.000	0.000	0.000
120	A	157	GLY	0	0.038	0.029	21.400	-0.013	-0.013	0.000	0.000	0.000	0.000
121	A	158	GLU	-1	-0.723	-0.824	22.202	-0.165	-0.165	0.000	0.000	0.000	0.000
122	A	159	ILE	0	-0.054	-0.037	24.338	0.009	0.009	0.000	0.000	0.000	0.000
123	A	160	VAL	0	0.060	0.025	25.877	0.000	0.000	0.000	0.000	0.000	0.000
124	A	161	GLY	0	0.020	0.004	28.369	0.004	0.004	0.000	0.000	0.000	0.000
125	A	162	TYR	0	-0.083	-0.028	32.179	-0.002	-0.002	0.000	0.000	0.000	0.000
126	A	163	SER	0	0.037	-0.006	35.465	0.003	0.003	0.000	0.000	0.000	0.000
127	A	164	HIS	0	0.003	0.010	38.270	0.000	0.000	0.000	0.000	0.000	0.000
128	A	165	TYR	0	-0.041	-0.050	41.979	-0.001	-0.001	0.000	0.000	0.000	0.000
129	A	166	PHE	0	-0.035	-0.025	44.207	0.001	0.001	0.000	0.000	0.000	0.000
130	A	167	GLU	-1	-0.812	-0.881	47.997	-0.041	-0.041	0.000	0.000	0.000	0.000
131	A	168	LEU	0	-0.046	-0.020	50.727	0.001	0.001	0.000	0.000	0.000	0.000
132	A	169	PRO	0	0.044	0.026	53.993	0.000	0.000	0.000	0.000	0.000	0.000
133	A	170	HIS	0	0.035	0.010	55.430	0.000	0.000	0.000	0.000	0.000	0.000
134	A	171	GLU	-1	-0.860	-0.943	58.865	-0.026	-0.026	0.000	0.000	0.000	0.000
135	A	172	TYR	0	-0.012	0.015	58.664	0.001	0.001	0.000	0.000	0.000	0.000
136	A	173	ASN	0	0.003	0.003	59.225	-0.001	-0.001	0.000	0.000	0.000	0.000
137	A	174	SER	0	-0.029	-0.043	57.084	0.000	0.000	0.000	0.000	0.000	0.000
138	A	175	ILE	0	-0.022	-0.004	52.187	0.000	0.000	0.000	0.000	0.000	0.000
139	A	176	SER	0	-0.015	-0.007	54.496	-0.001	-0.001	0.000	0.000	0.000	0.000
140	A	177	LEU	0	-0.021	-0.020	48.277	0.000	0.000	0.000	0.000	0.000	0.000
141	A	178	ALA	0	0.023	0.016	50.034	0.000	0.000	0.000	0.000	0.000	0.000
142	A	179	VAL	0	-0.016	-0.011	44.647	0.000	0.000	0.000	0.000	0.000	0.000
143	A	180	SER	0	0.032	0.014	45.012	0.000	0.000	0.000	0.000	0.000	0.000
144	A	181	GLY	0	-0.010	0.000	41.666	0.000	0.000	0.000	0.000	0.000	0.000
145	A	182	VAL	0	-0.008	-0.004	40.432	0.001	0.001	0.000	0.000	0.000	0.000
146	A	183	HIS	1	0.833	0.917	32.691	0.054	0.054	0.000	0.000	0.000	0.000
147	A	184	LYS	1	0.800	0.886	29.432	0.086	0.086	0.000	0.000	0.000	0.000
148	A	185	ASN	0	0.049	0.019	35.060	-0.001	-0.001	0.000	0.000	0.000	0.000
149	A	186	PRO	0	-0.004	0.008	31.433	0.000	0.000	0.000	0.000	0.000	0.000
150	A	187	SER	0	-0.012	-0.014	33.219	0.003	0.003	0.000	0.000	0.000	0.000
151	A	188	SER	0	0.004	0.007	35.909	-0.001	-0.001	0.000	0.000	0.000	0.000
152	A	189	TYR	0	0.001	-0.011	37.996	0.002	0.002	0.000	0.000	0.000	0.000
153	A	190	ASN	0	0.008	0.001	39.919	-0.002	-0.002	0.000	0.000	0.000	0.000
154	A	191	VAL	0	0.043	0.023	40.040	0.002	0.002	0.000	0.000	0.000	0.000
155	A	192	GLY	0	0.024	0.018	43.021	0.000	0.000	0.000	0.000	0.000	0.000
156	A	193	SER	0	-0.041	-0.031	45.185	0.002	0.002	0.000	0.000	0.000	0.000
157	A	194	ALA	0	0.003	-0.011	47.831	0.000	0.000	0.000	0.000	0.000	0.000
158	A	195	HIS	0	0.044	0.036	44.870	0.000	0.000	0.000	0.000	0.000	0.000
159	A	196	ASN	0	0.024	0.018	42.553	-0.001	-0.001	0.000	0.000	0.000	0.000
160	A	197	VAL	0	0.016	0.015	45.380	-0.002	-0.002	0.000	0.000	0.000	0.000
161	A	198	MET	0	0.019	0.012	47.806	-0.001	-0.001	0.000	0.000	0.000	0.000
162	A	199	ASP	-1	-0.845	-0.921	42.843	-0.020	-0.020	0.000	0.000	0.000	0.000
163	A	200	VAL	0	-0.053	-0.023	43.597	-0.002	-0.002	0.000	0.000	0.000	0.000
164	A	201	PHE	0	0.004	0.011	45.351	-0.002	-0.002	0.000	0.000	0.000	0.000
165	A	202	GLN	0	0.006	0.004	45.708	0.000	0.000	0.000	0.000	0.000	0.000
166	A	203	SER	0	-0.081	-0.059	42.396	-0.002	-0.002	0.000	0.000	0.000	0.000
167	A	204	CYS	0	-0.118	-0.069	44.069	-0.002	-0.002	0.000	0.000	0.000	0.000
168	A	205	ASP	-1	-0.843	-0.914	47.031	-0.022	-0.022	0.000	0.000	0.000	0.000
169	A	206	LEU	0	-0.030	-0.010	42.544	0.000	0.000	0.000	0.000	0.000	0.000
170	A	207	ALA	0	-0.033	-0.003	42.768	-0.003	-0.003	0.000	0.000	0.000	0.000
171	A	208	LEU	0	0.019	0.014	39.502	0.000	0.000	0.000	0.000	0.000	0.000
172	A	209	ARG	1	0.804	0.857	42.073	0.032	0.032	0.000	0.000	0.000	0.000
173	A	210	PHE	0	0.006	0.002	39.968	0.001	0.001	0.000	0.000	0.000	0.000
174	A	211	CYS	0	-0.088	-0.048	44.007	0.000	0.000	0.000	0.000	0.000	0.000
175	A	212	ASN	0	0.020	0.023	42.389	0.002	0.002	0.000	0.000	0.000	0.000
176	A	213	ARG	1	0.819	0.893	45.633	0.037	0.037	0.000	0.000	0.000	0.000
177	A	214	TYR	0	0.036	0.019	41.359	-0.001	-0.001	0.000	0.000	0.000	0.000
178	A	215	TRP	0	0.027	-0.007	45.355	0.002	0.002	0.000	0.000	0.000	0.000
179	A	216	ALA	0	0.025	0.016	44.514	0.001	0.001	0.000	0.000	0.000	0.000
180	A	217	GLU	-1	-0.717	-0.833	40.042	-0.063	-0.063	0.000	0.000	0.000	0.000
181	A	218	LEU	0	0.029	0.016	38.479	-0.003	-0.003	0.000	0.000	0.000	0.000
182	A	219	GLU	-1	-0.827	-0.904	39.139	-0.051	-0.051	0.000	0.000	0.000	0.000
183	A	220	LEU	0	0.006	0.009	39.223	-0.002	-0.002	0.000	0.000	0.000	0.000
184	A	221	VAL	0	0.036	0.010	34.404	-0.003	-0.003	0.000	0.000	0.000	0.000
185	A	222	ASN	0	-0.038	-0.012	34.898	-0.010	-0.010	0.000	0.000	0.000	0.000
186	A	223	HIS	0	0.010	-0.006	35.337	-0.003	-0.003	0.000	0.000	0.000	0.000
187	A	224	TYR	0	-0.008	-0.001	37.294	0.002	0.002	0.000	0.000	0.000	0.000
188	A	225	ILE	0	-0.036	-0.012	32.691	-0.002	-0.002	0.000	0.000	0.000	0.000
189	A	226	SER	0	-0.012	-0.021	30.735	-0.006	-0.006	0.000	0.000	0.000	0.000
190	A	227	PRO	0	-0.045	-0.017	30.227	-0.008	-0.008	0.000	0.000	0.000	0.000
191	A	228	ASN	0	-0.055	-0.025	31.066	-0.001	-0.001	0.000	0.000	0.000	0.000
192	A	229	ALA	0	-0.020	-0.007	27.277	-0.002	-0.002	0.000	0.000	0.000	0.000
193	A	230	TYR	0	0.015	0.010	29.293	-0.002	-0.002	0.000	0.000	0.000	0.000
194	A	231	PRO	0	-0.042	-0.013	30.952	-0.003	-0.003	0.000	0.000	0.000	0.000
195	A	232	TYR	0	-0.051	-0.066	32.080	0.008	0.008	0.000	0.000	0.000	0.000
196	A	233	LEU	0	-0.026	-0.014	33.691	-0.006	-0.006	0.000	0.000	0.000	0.000
197	A	234	ASP	-1	-0.772	-0.848	36.255	-0.071	-0.071	0.000	0.000	0.000	0.000
198	A	235	ILE	0	0.003	-0.004	38.477	0.000	0.000	0.000	0.000	0.000	0.000
199	A	236	ASN	0	-0.080	-0.032	37.811	0.005	0.005	0.000	0.000	0.000	0.000
200	A	237	ASN	0	-0.040	-0.018	35.919	0.001	0.001	0.000	0.000	0.000	0.000
201	A	238	HIS	0	0.016	0.009	33.028	-0.008	-0.008	0.000	0.000	0.000	0.000
202	A	239	SER	0	-0.035	-0.026	30.394	0.004	0.004	0.000	0.000	0.000	0.000
203	A	240	TYR	0	-0.054	-0.041	30.042	-0.009	-0.009	0.000	0.000	0.000	0.000
204	A	241	GLY	0	0.069	0.032	28.643	0.005	0.005	0.000	0.000	0.000	0.000
205	A	242	VAL	0	-0.052	-0.037	22.760	-0.007	-0.007	0.000	0.000	0.000	0.000
206	A	243	ALA	0	-0.018	0.008	21.405	0.009	0.009	0.000	0.000	0.000	0.000
207	A	244	LEU	0	-0.039	-0.024	19.863	-0.014	-0.014	0.000	0.000	0.000	0.000
208	A	245	SER	0	-0.106	-0.080	18.687	-0.021	-0.021	0.000	0.000	0.000	0.000
209	A	246	ASN	0	-0.039	-0.013	14.597	-0.026	-0.026	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:8:SER)