FMO DATABASE

FMODB ID: G5R51

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

Total energy (hartree)

FMO2-HF: Electronic energy	-2340538.906992
FMO2-HF: Nuclear repulsion	2261907.082011
FMO2-HF: Total energy	-78631.824982
FMO2-MP2: Total energy	-78862.14583

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.
-2.496	0.212	0.061	-1.215	-1.554	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 : -0.001 / q_NPA : -0.004

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	-0.052	-0.037	2.985	-2.659	0.049	0.061	-1.215	-1.554	0.004
4	A	10	PHE	0	-0.020	-0.002	6.012	0.198	0.198	0.000	0.000	0.000	0.000
5	A	11	VAL	0	-0.011	-0.011	7.670	-0.121	-0.121	0.000	0.000	0.000	0.000
6	A	12	ASP	-1	-0.832	-0.917	10.326	-0.010	-0.010	0.000	0.000	0.000	0.000
7	A	13	VAL	0	0.016	-0.016	11.896	-0.008	-0.008	0.000	0.000	0.000	0.000
8	A	14	ASP	-1	-0.876	-0.949	14.909	-0.021	-0.021	0.000	0.000	0.000	0.000
9	A	15	THR	0	-0.117	-0.047	11.168	-0.010	-0.010	0.000	0.000	0.000	0.000
10	A	16	LEU	0	-0.080	-0.030	14.228	-0.010	-0.010	0.000	0.000	0.000	0.000
11	A	17	PRO	0	-0.001	0.008	16.859	0.015	0.015	0.000	0.000	0.000	0.000
12	A	18	SER	0	0.035	-0.007	20.160	-0.003	-0.003	0.000	0.000	0.000	0.000
13	A	19	TRP	0	-0.032	-0.053	23.186	-0.004	-0.004	0.000	0.000	0.000	0.000
14	A	20	GLY	0	-0.085	-0.059	26.379	0.001	0.001	0.000	0.000	0.000	0.000
15	A	21	ASP	-1	-0.865	-0.905	22.937	-0.053	-0.053	0.000	0.000	0.000	0.000
16	A	22	SER	0	-0.113	-0.056	24.701	0.000	0.000	0.000	0.000	0.000	0.000
17	A	43	ARG	1	1.000	1.003	41.586	0.023	0.023	0.000	0.000	0.000	0.000
18	A	44	SER	0	-0.040	-0.023	39.194	0.001	0.001	0.000	0.000	0.000	0.000
19	A	45	PRO	0	-0.013	-0.006	41.691	0.001	0.001	0.000	0.000	0.000	0.000
20	A	46	PHE	0	-0.045	-0.017	38.721	0.001	0.001	0.000	0.000	0.000	0.000
21	A	47	LEU	0	0.074	0.041	40.755	-0.001	-0.001	0.000	0.000	0.000	0.000
22	A	48	TYR	0	0.008	0.008	34.597	0.000	0.000	0.000	0.000	0.000	0.000
23	A	49	ASN	0	0.037	0.011	35.561	0.002	0.002	0.000	0.000	0.000	0.000
24	A	50	LYS	1	0.987	0.991	31.419	0.021	0.021	0.000	0.000	0.000	0.000
25	A	51	ASP	-1	-0.800	-0.889	31.374	-0.015	-0.015	0.000	0.000	0.000	0.000
26	A	52	VAL	0	0.015	0.006	30.479	-0.002	-0.002	0.000	0.000	0.000	0.000
27	A	53	ASN	0	-0.050	-0.052	29.767	-0.003	-0.003	0.000	0.000	0.000	0.000
28	A	54	GLY	0	0.029	0.027	27.048	-0.005	-0.005	0.000	0.000	0.000	0.000
29	A	55	LYS	1	0.857	0.954	25.417	0.009	0.009	0.000	0.000	0.000	0.000
30	A	56	VAL	0	-0.031	0.006	25.176	-0.003	-0.003	0.000	0.000	0.000	0.000
31	A	57	VAL	0	0.043	0.034	19.479	-0.002	-0.002	0.000	0.000	0.000	0.000
32	A	58	LEU	0	-0.052	-0.019	22.954	0.003	0.003	0.000	0.000	0.000	0.000
33	A	59	TRP	0	0.048	0.017	13.409	0.001	0.001	0.000	0.000	0.000	0.000
34	A	60	LYS	1	0.833	0.915	19.389	0.154	0.154	0.000	0.000	0.000	0.000
35	A	61	GLY	0	0.012	0.002	16.154	-0.025	-0.025	0.000	0.000	0.000	0.000
36	A	62	ASP	-1	-0.844	-0.893	15.053	-0.141	-0.141	0.000	0.000	0.000	0.000
37	A	63	VAL	0	0.058	0.001	15.634	-0.014	-0.014	0.000	0.000	0.000	0.000
38	A	64	ALA	0	-0.053	-0.026	16.144	0.010	0.010	0.000	0.000	0.000	0.000
39	A	65	LEU	0	-0.015	-0.003	10.482	0.011	0.011	0.000	0.000	0.000	0.000
40	A	66	LEU	0	-0.011	0.008	12.069	-0.022	-0.022	0.000	0.000	0.000	0.000
41	A	67	ASN	0	-0.001	0.004	12.446	0.005	0.005	0.000	0.000	0.000	0.000
42	A	68	CYS	0	-0.002	0.017	14.691	0.017	0.017	0.000	0.000	0.000	0.000
43	A	69	THR	0	-0.022	-0.007	18.377	0.011	0.011	0.000	0.000	0.000	0.000
44	A	70	ALA	0	0.013	-0.006	20.705	0.010	0.010	0.000	0.000	0.000	0.000
45	A	71	ILE	0	0.037	0.050	17.905	-0.008	-0.008	0.000	0.000	0.000	0.000
46	A	72	VAL	0	0.000	0.004	21.328	0.011	0.011	0.000	0.000	0.000	0.000
47	A	73	ASN	0	0.040	0.037	23.616	-0.016	-0.016	0.000	0.000	0.000	0.000
48	A	74	THR	0	-0.034	-0.031	25.225	0.008	0.008	0.000	0.000	0.000	0.000
49	A	75	SER	0	0.051	0.014	28.094	-0.001	-0.001	0.000	0.000	0.000	0.000
50	A	76	ASN	0	-0.021	-0.015	30.554	0.001	0.001	0.000	0.000	0.000	0.000
51	A	77	GLU	-1	-0.702	-0.841	33.951	-0.018	-0.018	0.000	0.000	0.000	0.000
52	A	78	SER	0	-0.002	-0.008	35.842	0.002	0.002	0.000	0.000	0.000	0.000
53	A	79	LEU	0	-0.032	-0.003	30.535	0.002	0.002	0.000	0.000	0.000	0.000
54	A	80	THR	0	0.016	-0.007	30.542	0.000	0.000	0.000	0.000	0.000	0.000
55	A	81	ASP	-1	-0.892	-0.917	30.292	-0.040	-0.040	0.000	0.000	0.000	0.000
56	A	82	LYS	1	0.923	0.983	26.166	0.060	0.060	0.000	0.000	0.000	0.000
57	A	83	ASN	0	-0.062	-0.046	26.464	-0.005	-0.005	0.000	0.000	0.000	0.000
58	A	84	PRO	0	0.116	0.034	23.450	0.001	0.001	0.000	0.000	0.000	0.000
59	A	85	VAL	0	0.031	0.031	22.069	-0.008	-0.008	0.000	0.000	0.000	0.000
60	A	86	SER	0	0.007	-0.027	21.759	-0.003	-0.003	0.000	0.000	0.000	0.000
61	A	87	GLU	-1	-0.913	-0.962	22.323	-0.068	-0.068	0.000	0.000	0.000	0.000
62	A	88	SER	0	-0.002	-0.019	17.466	0.008	0.008	0.000	0.000	0.000	0.000
63	A	89	ILE	0	0.019	0.014	18.161	0.004	0.004	0.000	0.000	0.000	0.000
64	A	90	PHE	0	-0.069	-0.051	19.493	0.013	0.013	0.000	0.000	0.000	0.000
65	A	91	MET	0	-0.029	0.000	16.472	0.008	0.008	0.000	0.000	0.000	0.000
66	A	92	LEU	0	0.006	0.000	12.880	0.014	0.014	0.000	0.000	0.000	0.000
67	A	93	ALA	0	-0.002	0.016	15.639	0.026	0.026	0.000	0.000	0.000	0.000
68	A	94	GLY	0	0.099	0.050	18.266	0.025	0.025	0.000	0.000	0.000	0.000
69	A	95	PRO	0	-0.048	-0.055	19.223	-0.009	-0.009	0.000	0.000	0.000	0.000
70	A	96	ASP	-1	-0.803	-0.892	21.479	0.080	0.080	0.000	0.000	0.000	0.000
71	A	97	LEU	0	-0.033	-0.006	22.540	-0.005	-0.005	0.000	0.000	0.000	0.000
72	A	98	LYS	1	0.833	0.916	22.772	-0.009	-0.009	0.000	0.000	0.000	0.000
73	A	99	GLU	-1	-0.842	-0.924	27.308	0.032	0.032	0.000	0.000	0.000	0.000
74	A	100	ASP	-1	-0.841	-0.939	26.780	0.033	0.033	0.000	0.000	0.000	0.000
75	A	101	LEU	0	0.010	0.000	27.362	-0.003	-0.003	0.000	0.000	0.000	0.000
76	A	102	GLN	0	-0.014	-0.007	29.868	-0.003	-0.003	0.000	0.000	0.000	0.000
77	A	103	LYS	1	0.821	0.919	30.352	-0.030	-0.030	0.000	0.000	0.000	0.000
78	A	104	LEU	0	-0.024	-0.004	30.430	-0.001	-0.001	0.000	0.000	0.000	0.000
79	A	105	LYS	1	0.911	0.963	34.474	-0.013	-0.013	0.000	0.000	0.000	0.000
80	A	106	GLY	0	0.005	0.001	35.420	-0.001	-0.001	0.000	0.000	0.000	0.000
81	A	107	CYS	0	-0.020	0.012	33.806	0.002	0.002	0.000	0.000	0.000	0.000
82	A	108	ARG	1	0.862	0.931	35.883	0.003	0.003	0.000	0.000	0.000	0.000
83	A	109	THR	0	0.007	-0.018	37.045	0.000	0.000	0.000	0.000	0.000	0.000
84	A	110	GLY	0	0.014	0.007	36.562	0.001	0.001	0.000	0.000	0.000	0.000
85	A	111	GLU	-1	-0.845	-0.898	35.646	-0.002	-0.002	0.000	0.000	0.000	0.000
86	A	112	ALA	0	-0.001	-0.003	31.176	-0.003	-0.003	0.000	0.000	0.000	0.000
87	A	113	LYS	1	0.873	0.928	31.147	0.001	0.001	0.000	0.000	0.000	0.000
88	A	114	LEU	0	0.012	0.021	26.615	-0.004	-0.004	0.000	0.000	0.000	0.000
89	A	115	THR	0	-0.002	0.009	24.701	-0.001	-0.001	0.000	0.000	0.000	0.000
90	A	116	LYS	1	0.894	0.952	22.713	-0.060	-0.060	0.000	0.000	0.000	0.000
91	A	117	GLY	0	0.032	0.016	19.664	-0.009	-0.009	0.000	0.000	0.000	0.000
92	A	118	PHE	0	-0.038	-0.028	18.969	-0.011	-0.011	0.000	0.000	0.000	0.000
93	A	119	ASN	0	-0.037	-0.019	12.435	0.069	0.069	0.000	0.000	0.000	0.000
94	A	120	LEU	0	-0.035	-0.002	13.876	-0.012	-0.012	0.000	0.000	0.000	0.000
95	A	121	ALA	0	0.036	0.014	11.787	0.031	0.031	0.000	0.000	0.000	0.000
96	A	122	ALA	0	-0.009	0.021	13.611	0.023	0.023	0.000	0.000	0.000	0.000
97	A	123	ARG	1	0.945	0.976	17.217	-0.045	-0.045	0.000	0.000	0.000	0.000
98	A	124	PHE	0	-0.020	-0.041	19.704	0.011	0.011	0.000	0.000	0.000	0.000
99	A	125	ILE	0	0.042	0.032	21.364	-0.011	-0.011	0.000	0.000	0.000	0.000
100	A	126	ILE	0	-0.035	-0.014	23.519	0.007	0.007	0.000	0.000	0.000	0.000
101	A	127	HIS	0	0.021	0.011	25.479	-0.014	-0.014	0.000	0.000	0.000	0.000
102	A	128	THR	0	0.029	-0.012	28.482	0.003	0.003	0.000	0.000	0.000	0.000
103	A	129	VAL	0	-0.034	-0.005	30.930	-0.003	-0.003	0.000	0.000	0.000	0.000
104	A	130	GLY	0	0.115	0.061	33.199	0.002	0.002	0.000	0.000	0.000	0.000
105	A	131	PRO	0	-0.027	-0.008	34.766	0.001	0.001	0.000	0.000	0.000	0.000
106	A	132	LYS	1	0.829	0.902	37.380	0.018	0.018	0.000	0.000	0.000	0.000
107	A	133	TYR	0	0.014	0.016	38.957	0.003	0.003	0.000	0.000	0.000	0.000
108	A	134	LYS	1	0.957	0.971	40.695	0.021	0.021	0.000	0.000	0.000	0.000
109	A	135	SER	0	0.076	0.030	44.345	0.000	0.000	0.000	0.000	0.000	0.000
110	A	136	ARG	1	0.944	0.971	46.446	0.017	0.017	0.000	0.000	0.000	0.000
111	A	137	TYR	0	-0.015	-0.006	45.498	0.001	0.001	0.000	0.000	0.000	0.000
112	A	138	ARG	1	0.816	0.890	42.668	0.026	0.026	0.000	0.000	0.000	0.000
113	A	139	THR	0	0.089	0.045	44.225	0.000	0.000	0.000	0.000	0.000	0.000
114	A	140	ALA	0	0.018	0.008	44.757	0.000	0.000	0.000	0.000	0.000	0.000
115	A	141	ALA	0	-0.025	-0.006	40.645	0.000	0.000	0.000	0.000	0.000	0.000
116	A	142	GLU	-1	-0.784	-0.902	39.951	-0.023	-0.023	0.000	0.000	0.000	0.000
117	A	143	SER	0	-0.006	0.003	40.200	0.000	0.000	0.000	0.000	0.000	0.000
118	A	144	SER	0	-0.016	-0.021	39.055	0.001	0.001	0.000	0.000	0.000	0.000
119	A	145	LEU	0	0.013	0.000	33.294	0.000	0.000	0.000	0.000	0.000	0.000
120	A	146	TYR	0	-0.008	-0.004	35.491	-0.001	-0.001	0.000	0.000	0.000	0.000
121	A	147	SER	0	-0.032	-0.021	36.557	0.001	0.001	0.000	0.000	0.000	0.000
122	A	148	CYS	0	-0.058	0.004	32.610	0.001	0.001	0.000	0.000	0.000	0.000
123	A	149	TYR	0	0.039	0.014	28.711	0.001	0.001	0.000	0.000	0.000	0.000
124	A	150	ARG	1	0.889	0.940	32.500	0.008	0.008	0.000	0.000	0.000	0.000
125	A	151	ASN	0	0.016	-0.015	34.536	0.004	0.004	0.000	0.000	0.000	0.000
126	A	152	VAL	0	-0.019	0.007	27.802	0.003	0.003	0.000	0.000	0.000	0.000
127	A	153	LEU	0	0.016	0.009	29.354	0.002	0.002	0.000	0.000	0.000	0.000
128	A	154	GLN	0	-0.060	-0.028	31.329	0.001	0.001	0.000	0.000	0.000	0.000
129	A	155	LEU	0	0.011	0.002	30.198	0.003	0.003	0.000	0.000	0.000	0.000
130	A	156	ALA	0	0.031	0.000	27.761	0.004	0.004	0.000	0.000	0.000	0.000
131	A	157	LYS	1	0.932	0.978	29.091	0.001	0.001	0.000	0.000	0.000	0.000
132	A	158	GLU	-1	-0.909	-0.955	31.753	0.009	0.009	0.000	0.000	0.000	0.000
133	A	159	GLN	0	-0.082	-0.034	27.828	0.007	0.007	0.000	0.000	0.000	0.000
134	A	160	SER	0	-0.025	-0.002	27.944	0.004	0.004	0.000	0.000	0.000	0.000
135	A	161	MET	0	-0.096	-0.037	24.676	0.001	0.001	0.000	0.000	0.000	0.000
136	A	162	SER	0	0.030	0.011	21.652	-0.003	-0.003	0.000	0.000	0.000	0.000
137	A	163	SER	0	0.068	0.024	20.374	-0.009	-0.009	0.000	0.000	0.000	0.000
138	A	164	VAL	0	-0.049	-0.027	22.696	0.005	0.005	0.000	0.000	0.000	0.000
139	A	165	GLY	0	0.063	0.031	20.354	-0.007	-0.007	0.000	0.000	0.000	0.000
140	A	166	PHE	0	-0.044	-0.049	21.344	0.006	0.006	0.000	0.000	0.000	0.000
141	A	167	CYS	0	0.000	0.008	22.917	-0.008	-0.008	0.000	0.000	0.000	0.000
142	A	168	VAL	0	0.042	0.010	24.017	0.008	0.008	0.000	0.000	0.000	0.000
143	A	169	ILE	0	-0.013	-0.005	27.024	0.001	0.001	0.000	0.000	0.000	0.000
144	A	170	ASN	0	-0.032	-0.005	29.391	0.004	0.004	0.000	0.000	0.000	0.000
145	A	171	SER	0	0.072	0.031	29.709	-0.003	-0.003	0.000	0.000	0.000	0.000
146	A	172	ALA	0	0.080	0.028	30.120	0.003	0.003	0.000	0.000	0.000	0.000
147	A	173	LYS	1	0.796	0.875	31.178	0.044	0.044	0.000	0.000	0.000	0.000
148	A	174	ARG	1	0.756	0.861	33.916	0.031	0.031	0.000	0.000	0.000	0.000
149	A	175	GLY	0	0.037	0.017	35.430	0.003	0.003	0.000	0.000	0.000	0.000
150	A	176	TYR	0	-0.007	-0.011	35.483	0.002	0.002	0.000	0.000	0.000	0.000
151	A	177	PRO	0	0.005	0.010	35.959	-0.003	-0.003	0.000	0.000	0.000	0.000
152	A	178	LEU	0	0.079	0.043	30.638	0.002	0.002	0.000	0.000	0.000	0.000
153	A	179	GLU	-1	-0.797	-0.871	34.322	-0.043	-0.043	0.000	0.000	0.000	0.000
154	A	180	ASP	-1	-0.819	-0.891	36.186	-0.030	-0.030	0.000	0.000	0.000	0.000
155	A	181	ALA	0	-0.024	-0.017	34.092	0.002	0.002	0.000	0.000	0.000	0.000
156	A	182	THR	0	0.000	-0.007	31.118	0.000	0.000	0.000	0.000	0.000	0.000
157	A	183	HIS	0	0.049	0.038	33.401	0.001	0.001	0.000	0.000	0.000	0.000
158	A	184	ILE	0	-0.067	-0.021	35.873	0.002	0.002	0.000	0.000	0.000	0.000
159	A	185	ALA	0	0.021	0.033	30.705	0.002	0.002	0.000	0.000	0.000	0.000
160	A	186	LEU	0	0.020	0.012	29.698	0.002	0.002	0.000	0.000	0.000	0.000
161	A	187	ARG	1	0.961	0.992	32.817	0.027	0.027	0.000	0.000	0.000	0.000
162	A	188	THR	0	-0.074	-0.058	34.280	0.003	0.003	0.000	0.000	0.000	0.000
163	A	189	VAL	0	0.017	0.008	29.120	0.003	0.003	0.000	0.000	0.000	0.000
164	A	190	ARG	1	0.740	0.867	32.457	0.026	0.026	0.000	0.000	0.000	0.000
165	A	191	ARG	1	0.953	0.968	34.350	0.020	0.020	0.000	0.000	0.000	0.000
166	A	192	PHE	0	-0.009	-0.003	31.437	0.002	0.002	0.000	0.000	0.000	0.000
167	A	193	LEU	0	0.020	0.003	29.153	0.002	0.002	0.000	0.000	0.000	0.000
168	A	194	GLU	-1	-0.858	-0.929	33.360	-0.017	-0.017	0.000	0.000	0.000	0.000
169	A	195	ILE	0	-0.044	-0.013	36.681	0.001	0.001	0.000	0.000	0.000	0.000
170	A	196	HIS	0	-0.031	-0.025	34.441	0.003	0.003	0.000	0.000	0.000	0.000
171	A	197	GLY	0	0.024	0.014	31.814	0.001	0.001	0.000	0.000	0.000	0.000
172	A	198	GLU	-1	-0.965	-0.977	30.673	0.002	0.002	0.000	0.000	0.000	0.000
173	A	199	THR	0	-0.030	-0.013	29.093	0.002	0.002	0.000	0.000	0.000	0.000
174	A	200	ILE	0	-0.084	-0.033	26.135	0.002	0.002	0.000	0.000	0.000	0.000
175	A	201	GLU	-1	-0.855	-0.903	21.909	0.006	0.006	0.000	0.000	0.000	0.000
176	A	202	LYS	1	0.873	0.929	19.454	0.038	0.038	0.000	0.000	0.000	0.000
177	A	203	VAL	0	-0.034	-0.021	23.617	0.004	0.004	0.000	0.000	0.000	0.000
178	A	204	VAL	0	0.023	0.009	18.777	-0.004	-0.004	0.000	0.000	0.000	0.000
179	A	205	PHE	0	-0.033	-0.022	22.106	0.006	0.006	0.000	0.000	0.000	0.000
180	A	206	ALA	0	0.039	0.022	19.562	-0.006	-0.006	0.000	0.000	0.000	0.000
181	A	207	VAL	0	-0.078	-0.037	21.115	0.011	0.011	0.000	0.000	0.000	0.000
182	A	208	SER	0	0.011	-0.023	21.071	-0.015	-0.015	0.000	0.000	0.000	0.000
183	A	209	ASP	-1	-0.817	-0.916	22.171	-0.131	-0.131	0.000	0.000	0.000	0.000
184	A	210	LEU	0	-0.073	-0.014	24.704	0.008	0.008	0.000	0.000	0.000	0.000
185	A	211	GLU	-1	-0.831	-0.919	25.714	-0.081	-0.081	0.000	0.000	0.000	0.000
186	A	212	GLU	-1	-0.844	-0.927	22.985	-0.111	-0.111	0.000	0.000	0.000	0.000
187	A	213	GLY	0	0.049	0.025	26.361	0.004	0.004	0.000	0.000	0.000	0.000
188	A	214	THR	0	-0.010	-0.008	29.603	0.004	0.004	0.000	0.000	0.000	0.000
189	A	215	TYR	0	0.035	0.004	27.546	0.005	0.005	0.000	0.000	0.000	0.000
190	A	216	GLN	0	-0.033	-0.008	25.218	0.009	0.009	0.000	0.000	0.000	0.000
191	A	217	LYS	1	0.838	0.894	29.651	0.048	0.048	0.000	0.000	0.000	0.000
192	A	218	LEU	0	-0.029	-0.021	32.738	0.004	0.004	0.000	0.000	0.000	0.000
193	A	219	LEU	0	0.032	0.020	27.344	0.004	0.004	0.000	0.000	0.000	0.000
194	A	220	PRO	0	-0.008	-0.003	31.896	0.004	0.004	0.000	0.000	0.000	0.000
195	A	221	LEU	0	-0.044	-0.012	34.401	0.003	0.003	0.000	0.000	0.000	0.000
196	A	222	TYR	0	-0.029	-0.052	34.132	0.004	0.004	0.000	0.000	0.000	0.000
197	A	223	PHE	0	0.026	0.018	31.665	0.003	0.003	0.000	0.000	0.000	0.000
198	A	224	PRO	0	0.015	0.037	33.374	-0.003	-0.003	0.000	0.000	0.000	0.000
199	A	225	ARG	1	0.936	0.967	28.628	0.057	0.057	0.000	0.000	0.000	0.000
200	A	226	SER	0	-0.002	0.002	34.383	0.002	0.002	0.000	0.000	0.000	0.000
201	A	227	LEU	0	0.024	0.017	37.588	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)