FMO DATABASE

FMODB ID: 1NYNZ

Calculation Name: 4UML-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4UML

Chain ID: A

ChEMBL ID:

UniProt ID: Q9NXN4

Base Structure: X-ray

Registration Date: 2023-09-22

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	201
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2339392.399511
FMO2-HF: Nuclear repulsion	2260761.282387
FMO2-HF: Total energy	-78631.117124
FMO2-MP2: Total energy	-78861.38652

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:7:PRO)

Summations of interaction energy for fragment #1(A:7:PRO)

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.
-2.266	0.429	0.004	-1.195	-1.504	0.004

Interaction energy analysis for fragmet #1(A:7:PRO)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.006 / q_NPA : 0.001

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	9	GLN	0	-0.042	-0.027	3.391	-2.435	0.260	0.004	-1.195	-1.504	0.004
4	A	10	PHE	0	-0.018	-0.001	5.958	0.186	0.186	0.000	0.000	0.000	0.000
5	A	11	VAL	0	-0.017	-0.013	7.731	-0.113	-0.113	0.000	0.000	0.000	0.000
6	A	12	ASP	-1	-0.837	-0.924	10.350	-0.013	-0.013	0.000	0.000	0.000	0.000
7	A	13	VAL	0	-0.002	-0.025	11.999	-0.007	-0.007	0.000	0.000	0.000	0.000
8	A	14	ASP	-1	-0.914	-0.949	14.347	-0.017	-0.017	0.000	0.000	0.000	0.000
9	A	15	THR	0	-0.128	-0.063	11.306	-0.010	-0.010	0.000	0.000	0.000	0.000
10	A	16	LEU	0	-0.080	-0.031	14.264	-0.008	-0.008	0.000	0.000	0.000	0.000
11	A	17	PRO	0	0.000	0.006	16.983	0.014	0.014	0.000	0.000	0.000	0.000
12	A	18	SER	0	0.018	-0.005	20.292	-0.001	-0.001	0.000	0.000	0.000	0.000
13	A	19	TRP	0	-0.056	-0.071	23.312	-0.003	-0.003	0.000	0.000	0.000	0.000
14	A	20	GLY	0	-0.086	-0.062	26.498	0.001	0.001	0.000	0.000	0.000	0.000
15	A	21	ASP	-1	-0.881	-0.919	23.223	-0.046	-0.046	0.000	0.000	0.000	0.000
16	A	22	SER	0	-0.097	-0.045	24.769	-0.001	-0.001	0.000	0.000	0.000	0.000
17	A	43	ARG	1	0.966	0.971	42.438	0.019	0.019	0.000	0.000	0.000	0.000
18	A	44	SER	0	-0.021	0.000	39.444	0.001	0.001	0.000	0.000	0.000	0.000
19	A	45	PRO	0	0.000	0.002	41.604	0.001	0.001	0.000	0.000	0.000	0.000
20	A	46	PHE	0	-0.034	-0.013	38.833	0.001	0.001	0.000	0.000	0.000	0.000
21	A	47	LEU	0	0.076	0.039	40.864	-0.001	-0.001	0.000	0.000	0.000	0.000
22	A	48	TYR	0	-0.003	0.000	34.350	0.000	0.000	0.000	0.000	0.000	0.000
23	A	49	ASN	0	0.030	0.011	35.480	0.002	0.002	0.000	0.000	0.000	0.000
24	A	50	LYS	1	0.989	0.992	31.487	0.019	0.019	0.000	0.000	0.000	0.000
25	A	51	ASP	-1	-0.891	-0.942	31.506	-0.013	-0.013	0.000	0.000	0.000	0.000
26	A	52	VAL	0	0.018	0.001	30.541	-0.001	-0.001	0.000	0.000	0.000	0.000
27	A	53	ASN	0	-0.043	-0.044	29.880	-0.002	-0.002	0.000	0.000	0.000	0.000
28	A	54	GLY	0	0.016	0.024	27.177	-0.005	-0.005	0.000	0.000	0.000	0.000
29	A	55	LYS	1	0.917	0.981	25.542	0.007	0.007	0.000	0.000	0.000	0.000
30	A	56	VAL	0	-0.022	0.012	25.279	-0.002	-0.002	0.000	0.000	0.000	0.000
31	A	57	VAL	0	0.046	0.034	19.625	-0.002	-0.002	0.000	0.000	0.000	0.000
32	A	58	LEU	0	-0.050	-0.018	23.054	0.003	0.003	0.000	0.000	0.000	0.000
33	A	59	TRP	0	0.047	0.022	13.505	0.003	0.003	0.000	0.000	0.000	0.000
34	A	60	LYS	1	0.894	0.969	19.313	0.138	0.138	0.000	0.000	0.000	0.000
35	A	61	GLY	0	0.000	-0.008	16.185	-0.022	-0.022	0.000	0.000	0.000	0.000
36	A	62	ASP	-1	-0.851	-0.922	14.994	-0.115	-0.115	0.000	0.000	0.000	0.000
37	A	63	VAL	0	0.054	0.001	15.639	-0.012	-0.012	0.000	0.000	0.000	0.000
38	A	64	ALA	0	-0.050	-0.022	16.120	0.008	0.008	0.000	0.000	0.000	0.000
39	A	65	LEU	0	-0.011	-0.001	10.461	0.011	0.011	0.000	0.000	0.000	0.000
40	A	66	LEU	0	-0.014	0.004	12.090	-0.020	-0.020	0.000	0.000	0.000	0.000
41	A	67	ASN	0	0.025	0.027	12.677	0.001	0.001	0.000	0.000	0.000	0.000
42	A	68	CYS	0	-0.027	0.003	14.738	0.015	0.015	0.000	0.000	0.000	0.000
43	A	69	THR	0	-0.012	0.004	18.432	0.013	0.013	0.000	0.000	0.000	0.000
44	A	70	ALA	0	0.005	-0.011	20.712	0.010	0.010	0.000	0.000	0.000	0.000
45	A	71	ILE	0	0.031	0.042	17.971	-0.008	-0.008	0.000	0.000	0.000	0.000
46	A	72	VAL	0	0.004	0.004	21.341	0.010	0.010	0.000	0.000	0.000	0.000
47	A	73	ASN	0	0.051	0.056	23.610	-0.014	-0.014	0.000	0.000	0.000	0.000
48	A	74	THR	0	-0.036	-0.038	25.203	0.006	0.006	0.000	0.000	0.000	0.000
49	A	75	SER	0	0.045	0.020	28.056	-0.001	-0.001	0.000	0.000	0.000	0.000
50	A	76	ASN	0	-0.016	-0.018	30.513	0.001	0.001	0.000	0.000	0.000	0.000
51	A	77	GLU	-1	-0.770	-0.891	33.904	-0.011	-0.011	0.000	0.000	0.000	0.000
52	A	78	SER	0	-0.036	-0.024	35.835	0.002	0.002	0.000	0.000	0.000	0.000
53	A	79	LEU	0	-0.022	-0.002	30.514	0.002	0.002	0.000	0.000	0.000	0.000
54	A	80	THR	0	-0.002	-0.013	30.647	0.000	0.000	0.000	0.000	0.000	0.000
55	A	81	ASP	-1	-0.886	-0.926	30.203	-0.030	-0.030	0.000	0.000	0.000	0.000
56	A	82	LYS	1	0.904	0.973	25.958	0.047	0.047	0.000	0.000	0.000	0.000
57	A	83	ASN	0	-0.072	-0.062	26.342	-0.005	-0.005	0.000	0.000	0.000	0.000
58	A	84	PRO	0	0.110	0.030	23.538	0.002	0.002	0.000	0.000	0.000	0.000
59	A	85	VAL	0	0.039	0.033	22.017	-0.006	-0.006	0.000	0.000	0.000	0.000
60	A	86	SER	0	-0.004	-0.043	21.711	-0.001	-0.001	0.000	0.000	0.000	0.000
61	A	87	GLU	-1	-0.920	-0.962	22.327	-0.053	-0.053	0.000	0.000	0.000	0.000
62	A	88	SER	0	0.021	0.016	17.343	0.010	0.010	0.000	0.000	0.000	0.000
63	A	89	ILE	0	0.014	0.013	18.088	0.004	0.004	0.000	0.000	0.000	0.000
64	A	90	PHE	0	-0.065	-0.046	19.542	0.013	0.013	0.000	0.000	0.000	0.000
65	A	91	MET	0	-0.034	-0.003	16.398	0.007	0.007	0.000	0.000	0.000	0.000
66	A	92	LEU	0	-0.003	-0.009	13.118	0.014	0.014	0.000	0.000	0.000	0.000
67	A	93	ALA	0	0.000	0.012	15.796	0.024	0.024	0.000	0.000	0.000	0.000
68	A	94	GLY	0	0.078	0.044	18.427	0.023	0.023	0.000	0.000	0.000	0.000
69	A	95	PRO	0	-0.043	-0.056	19.329	-0.009	-0.009	0.000	0.000	0.000	0.000
70	A	96	ASP	-1	-0.791	-0.885	21.940	0.084	0.084	0.000	0.000	0.000	0.000
71	A	97	LEU	0	-0.051	-0.013	22.678	-0.005	-0.005	0.000	0.000	0.000	0.000
72	A	98	LYS	1	0.854	0.927	23.103	-0.021	-0.021	0.000	0.000	0.000	0.000
73	A	99	GLU	-1	-0.862	-0.933	27.343	0.039	0.039	0.000	0.000	0.000	0.000
74	A	100	ASP	-1	-0.892	-0.979	26.880	0.040	0.040	0.000	0.000	0.000	0.000
75	A	101	LEU	0	-0.005	-0.011	26.956	-0.003	-0.003	0.000	0.000	0.000	0.000
76	A	102	GLN	0	0.002	0.005	30.025	-0.004	-0.004	0.000	0.000	0.000	0.000
77	A	103	LYS	1	0.855	0.950	30.344	-0.035	-0.035	0.000	0.000	0.000	0.000
78	A	104	LEU	0	-0.021	-0.007	30.285	-0.001	-0.001	0.000	0.000	0.000	0.000
79	A	105	LYS	1	0.928	0.967	34.590	-0.016	-0.016	0.000	0.000	0.000	0.000
80	A	106	GLY	0	0.011	0.006	35.503	-0.001	-0.001	0.000	0.000	0.000	0.000
81	A	107	CYS	0	-0.025	0.007	33.787	0.002	0.002	0.000	0.000	0.000	0.000
82	A	108	ARG	1	0.886	0.945	35.849	-0.001	-0.001	0.000	0.000	0.000	0.000
83	A	109	THR	0	0.014	-0.015	37.026	0.000	0.000	0.000	0.000	0.000	0.000
84	A	110	GLY	0	0.005	0.003	36.558	0.001	0.001	0.000	0.000	0.000	0.000
85	A	111	GLU	-1	-0.881	-0.931	35.769	0.002	0.002	0.000	0.000	0.000	0.000
86	A	112	ALA	0	0.007	-0.009	31.142	-0.002	-0.002	0.000	0.000	0.000	0.000
87	A	113	LYS	1	0.873	0.930	31.145	-0.004	-0.004	0.000	0.000	0.000	0.000
88	A	114	LEU	0	0.012	0.021	26.560	-0.003	-0.003	0.000	0.000	0.000	0.000
89	A	115	THR	0	0.002	0.015	24.734	-0.001	-0.001	0.000	0.000	0.000	0.000
90	A	116	LYS	1	0.922	0.969	22.534	-0.067	-0.067	0.000	0.000	0.000	0.000
91	A	117	GLY	0	0.033	0.012	19.662	-0.008	-0.008	0.000	0.000	0.000	0.000
92	A	118	PHE	0	-0.041	-0.023	19.053	-0.009	-0.009	0.000	0.000	0.000	0.000
93	A	119	ASN	0	-0.014	0.000	12.232	0.063	0.063	0.000	0.000	0.000	0.000
94	A	120	LEU	0	-0.042	-0.009	14.040	-0.008	-0.008	0.000	0.000	0.000	0.000
95	A	121	ALA	0	0.041	0.017	11.775	0.028	0.028	0.000	0.000	0.000	0.000
96	A	122	ALA	0	-0.009	0.022	13.611	0.018	0.018	0.000	0.000	0.000	0.000
97	A	123	ARG	1	0.943	0.980	17.217	-0.047	-0.047	0.000	0.000	0.000	0.000
98	A	124	PHE	0	-0.030	-0.049	19.719	0.010	0.010	0.000	0.000	0.000	0.000
99	A	125	ILE	0	0.041	0.028	21.230	-0.009	-0.009	0.000	0.000	0.000	0.000
100	A	126	ILE	0	-0.034	-0.012	23.505	0.006	0.006	0.000	0.000	0.000	0.000
101	A	127	HIS	0	0.016	-0.007	25.375	-0.012	-0.012	0.000	0.000	0.000	0.000
102	A	128	THR	0	0.021	-0.004	28.461	0.003	0.003	0.000	0.000	0.000	0.000
103	A	129	VAL	0	-0.024	-0.001	30.908	-0.003	-0.003	0.000	0.000	0.000	0.000
104	A	130	GLY	0	0.109	0.057	33.183	0.001	0.001	0.000	0.000	0.000	0.000
105	A	131	PRO	0	-0.018	-0.001	34.755	0.001	0.001	0.000	0.000	0.000	0.000
106	A	132	LYS	1	0.927	0.951	37.364	0.014	0.014	0.000	0.000	0.000	0.000
107	A	133	TYR	0	0.012	0.020	38.933	0.002	0.002	0.000	0.000	0.000	0.000
108	A	134	LYS	1	0.948	0.967	40.683	0.016	0.016	0.000	0.000	0.000	0.000
109	A	135	SER	0	0.079	0.033	44.331	0.000	0.000	0.000	0.000	0.000	0.000
110	A	136	ARG	1	0.967	0.987	46.442	0.014	0.014	0.000	0.000	0.000	0.000
111	A	137	TYR	0	-0.028	-0.021	45.438	0.001	0.001	0.000	0.000	0.000	0.000
112	A	138	ARG	1	0.898	0.959	43.069	0.020	0.020	0.000	0.000	0.000	0.000
113	A	139	THR	0	0.094	0.045	44.238	0.000	0.000	0.000	0.000	0.000	0.000
114	A	140	ALA	0	0.020	0.009	44.773	0.000	0.000	0.000	0.000	0.000	0.000
115	A	141	ALA	0	-0.033	-0.016	40.595	0.000	0.000	0.000	0.000	0.000	0.000
116	A	142	GLU	-1	-0.833	-0.922	39.961	-0.018	-0.018	0.000	0.000	0.000	0.000
117	A	143	SER	0	-0.014	-0.002	40.224	0.000	0.000	0.000	0.000	0.000	0.000
118	A	144	SER	0	0.012	-0.007	38.851	0.001	0.001	0.000	0.000	0.000	0.000
119	A	145	LEU	0	0.011	-0.001	33.424	0.000	0.000	0.000	0.000	0.000	0.000
120	A	146	TYR	0	-0.021	-0.008	35.513	-0.001	-0.001	0.000	0.000	0.000	0.000
121	A	147	SER	0	-0.017	-0.009	36.589	0.001	0.001	0.000	0.000	0.000	0.000
122	A	148	CYS	0	-0.048	0.011	32.646	0.001	0.001	0.000	0.000	0.000	0.000
123	A	149	TYR	0	0.034	0.012	29.169	0.001	0.001	0.000	0.000	0.000	0.000
124	A	150	ARG	1	0.912	0.958	32.538	0.004	0.004	0.000	0.000	0.000	0.000
125	A	151	ASN	0	0.019	-0.009	34.561	0.003	0.003	0.000	0.000	0.000	0.000
126	A	152	VAL	0	-0.018	0.015	27.867	0.003	0.003	0.000	0.000	0.000	0.000
127	A	153	LEU	0	0.014	0.003	29.297	0.002	0.002	0.000	0.000	0.000	0.000
128	A	154	GLN	0	-0.050	-0.016	31.375	0.000	0.000	0.000	0.000	0.000	0.000
129	A	155	LEU	0	0.029	0.006	30.104	0.002	0.002	0.000	0.000	0.000	0.000
130	A	156	ALA	0	0.025	0.000	27.770	0.004	0.004	0.000	0.000	0.000	0.000
131	A	157	LYS	1	0.925	0.978	29.094	-0.002	-0.002	0.000	0.000	0.000	0.000
132	A	158	GLU	-1	-0.950	-0.989	31.757	0.013	0.013	0.000	0.000	0.000	0.000
133	A	159	GLN	0	-0.073	-0.031	27.772	0.007	0.007	0.000	0.000	0.000	0.000
134	A	160	SER	0	-0.030	-0.004	27.961	0.004	0.004	0.000	0.000	0.000	0.000
135	A	161	MET	0	-0.092	-0.036	24.588	0.001	0.001	0.000	0.000	0.000	0.000
136	A	162	SER	0	0.095	0.064	21.331	-0.003	-0.003	0.000	0.000	0.000	0.000
137	A	163	SER	0	0.060	0.026	19.662	-0.006	-0.006	0.000	0.000	0.000	0.000
138	A	164	VAL	0	-0.021	-0.017	22.720	0.005	0.005	0.000	0.000	0.000	0.000
139	A	165	GLY	0	0.036	0.015	20.395	-0.007	-0.007	0.000	0.000	0.000	0.000
140	A	166	PHE	0	-0.026	-0.041	21.388	0.006	0.006	0.000	0.000	0.000	0.000
141	A	167	CYS	0	-0.001	0.012	22.949	-0.007	-0.007	0.000	0.000	0.000	0.000
142	A	168	VAL	0	0.040	0.014	24.030	0.007	0.007	0.000	0.000	0.000	0.000
143	A	169	ILE	0	-0.015	-0.005	27.039	0.001	0.001	0.000	0.000	0.000	0.000
144	A	170	ASN	0	-0.025	0.000	29.396	0.003	0.003	0.000	0.000	0.000	0.000
145	A	171	SER	0	0.079	0.036	29.675	-0.003	-0.003	0.000	0.000	0.000	0.000
146	A	172	ALA	0	0.085	0.029	30.097	0.003	0.003	0.000	0.000	0.000	0.000
147	A	173	LYS	1	0.813	0.908	31.240	0.033	0.033	0.000	0.000	0.000	0.000
148	A	174	ARG	1	0.756	0.873	33.886	0.023	0.023	0.000	0.000	0.000	0.000
149	A	175	GLY	0	0.029	0.013	35.421	0.002	0.002	0.000	0.000	0.000	0.000
150	A	176	TYR	0	-0.003	-0.012	35.493	0.002	0.002	0.000	0.000	0.000	0.000
151	A	177	PRO	0	-0.006	0.004	35.962	-0.002	-0.002	0.000	0.000	0.000	0.000
152	A	178	LEU	0	0.074	0.040	30.723	0.002	0.002	0.000	0.000	0.000	0.000
153	A	179	GLU	-1	-0.795	-0.882	34.351	-0.036	-0.036	0.000	0.000	0.000	0.000
154	A	180	ASP	-1	-0.869	-0.944	36.221	-0.025	-0.025	0.000	0.000	0.000	0.000
155	A	181	ALA	0	-0.028	-0.022	34.033	0.001	0.001	0.000	0.000	0.000	0.000
156	A	182	THR	0	0.016	0.003	31.219	0.000	0.000	0.000	0.000	0.000	0.000
157	A	183	HIS	0	0.055	0.070	33.444	0.001	0.001	0.000	0.000	0.000	0.000
158	A	184	ILE	0	-0.075	-0.022	35.899	0.002	0.002	0.000	0.000	0.000	0.000
159	A	185	ALA	0	0.016	0.031	30.739	0.002	0.002	0.000	0.000	0.000	0.000
160	A	186	LEU	0	0.022	0.011	29.761	0.001	0.001	0.000	0.000	0.000	0.000
161	A	187	ARG	1	0.967	0.995	32.883	0.021	0.021	0.000	0.000	0.000	0.000
162	A	188	THR	0	-0.079	-0.061	34.335	0.003	0.003	0.000	0.000	0.000	0.000
163	A	189	VAL	0	0.020	0.010	29.247	0.002	0.002	0.000	0.000	0.000	0.000
164	A	190	ARG	1	0.758	0.874	32.527	0.022	0.022	0.000	0.000	0.000	0.000
165	A	191	ARG	1	0.947	0.962	34.435	0.016	0.016	0.000	0.000	0.000	0.000
166	A	192	PHE	0	0.013	0.009	31.279	0.002	0.002	0.000	0.000	0.000	0.000
167	A	193	LEU	0	0.005	-0.007	29.258	0.002	0.002	0.000	0.000	0.000	0.000
168	A	194	GLU	-1	-0.873	-0.922	33.451	-0.013	-0.013	0.000	0.000	0.000	0.000
169	A	195	ILE	0	-0.035	-0.005	36.779	0.001	0.001	0.000	0.000	0.000	0.000
170	A	196	HIS	0	-0.028	-0.026	34.483	0.003	0.003	0.000	0.000	0.000	0.000
171	A	197	GLY	0	0.042	0.020	31.801	0.001	0.001	0.000	0.000	0.000	0.000
172	A	198	GLU	-1	-0.988	-0.986	30.659	0.003	0.003	0.000	0.000	0.000	0.000
173	A	199	THR	0	-0.018	-0.012	28.979	0.002	0.002	0.000	0.000	0.000	0.000
174	A	200	ILE	0	-0.070	-0.018	26.216	0.002	0.002	0.000	0.000	0.000	0.000
175	A	201	GLU	-1	-0.896	-0.950	21.938	0.006	0.006	0.000	0.000	0.000	0.000
176	A	202	LYS	1	0.910	0.942	20.692	0.033	0.033	0.000	0.000	0.000	0.000
177	A	203	VAL	0	-0.027	-0.016	23.715	0.004	0.004	0.000	0.000	0.000	0.000
178	A	204	VAL	0	0.017	0.008	18.914	-0.003	-0.003	0.000	0.000	0.000	0.000
179	A	205	PHE	0	-0.037	-0.027	22.180	0.005	0.005	0.000	0.000	0.000	0.000
180	A	206	ALA	0	0.043	0.024	19.655	-0.006	-0.006	0.000	0.000	0.000	0.000
181	A	207	VAL	0	-0.078	-0.033	21.156	0.010	0.010	0.000	0.000	0.000	0.000
182	A	208	SER	0	-0.001	-0.034	21.097	-0.012	-0.012	0.000	0.000	0.000	0.000
183	A	209	ASP	-1	-0.842	-0.955	22.623	-0.108	-0.108	0.000	0.000	0.000	0.000
184	A	210	LEU	0	-0.088	-0.023	24.722	0.007	0.007	0.000	0.000	0.000	0.000
185	A	211	GLU	-1	-0.834	-0.912	25.757	-0.066	-0.066	0.000	0.000	0.000	0.000
186	A	212	GLU	-1	-0.859	-0.932	23.111	-0.094	-0.094	0.000	0.000	0.000	0.000
187	A	213	GLY	0	0.051	0.027	26.409	0.004	0.004	0.000	0.000	0.000	0.000
188	A	214	THR	0	-0.009	-0.008	29.658	0.004	0.004	0.000	0.000	0.000	0.000
189	A	215	TYR	0	0.040	0.010	27.595	0.004	0.004	0.000	0.000	0.000	0.000
190	A	216	GLN	0	-0.017	-0.008	25.549	0.007	0.007	0.000	0.000	0.000	0.000
191	A	217	LYS	1	0.841	0.910	29.729	0.040	0.040	0.000	0.000	0.000	0.000
192	A	218	LEU	0	-0.035	-0.028	32.823	0.003	0.003	0.000	0.000	0.000	0.000
193	A	219	LEU	0	0.030	0.022	27.373	0.003	0.003	0.000	0.000	0.000	0.000
194	A	220	PRO	0	-0.015	-0.008	31.983	0.003	0.003	0.000	0.000	0.000	0.000
195	A	221	LEU	0	-0.033	-0.006	34.501	0.003	0.003	0.000	0.000	0.000	0.000
196	A	222	TYR	0	-0.046	-0.083	34.196	0.004	0.004	0.000	0.000	0.000	0.000
197	A	223	PHE	0	0.018	0.009	31.689	0.002	0.002	0.000	0.000	0.000	0.000
198	A	224	PRO	0	0.024	0.045	33.484	-0.003	-0.003	0.000	0.000	0.000	0.000
199	A	225	ARG	1	0.953	0.972	28.379	0.048	0.048	0.000	0.000	0.000	0.000
200	A	226	SER	0	0.016	0.014	34.508	0.001	0.001	0.000	0.000	0.000	0.000
201	A	227	LEU	0	0.018	0.010	37.719	0.001	0.001	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:7:PRO)