FMO DATABASE

FMODB ID: 8979Y

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

Total energy (hartree)

FMO2-HF: Electronic energy	-2346326.284724
FMO2-HF: Nuclear repulsion	2267694.054316
FMO2-HF: Total energy	-78632.230408
FMO2-MP2: Total energy	-78862.567445

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.
-1.71	1.114	0.161	-1.158	-1.827	0.003

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 : 0.003 / q_NPA : -0.002

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	-0.059	-0.035	2.833	-2.092	0.732	0.161	-1.158	-1.827	0.003
4	A	10	PHE	0	-0.027	-0.016	5.496	0.366	0.366	0.000	0.000	0.000	0.000
5	A	11	VAL	0	-0.006	-0.003	7.646	-0.104	-0.104	0.000	0.000	0.000	0.000
6	A	12	ASP	-1	-0.788	-0.895	10.159	0.043	0.043	0.000	0.000	0.000	0.000
7	A	13	VAL	0	0.001	-0.009	11.845	-0.012	-0.012	0.000	0.000	0.000	0.000
8	A	14	ASP	-1	-0.853	-0.926	14.541	0.014	0.014	0.000	0.000	0.000	0.000
9	A	15	THR	0	-0.125	-0.064	10.620	-0.019	-0.019	0.000	0.000	0.000	0.000
10	A	16	LEU	0	-0.059	-0.017	14.072	-0.014	-0.014	0.000	0.000	0.000	0.000
11	A	17	PRO	0	0.007	0.013	16.935	0.017	0.017	0.000	0.000	0.000	0.000
12	A	18	SER	0	0.023	-0.011	20.251	-0.005	-0.005	0.000	0.000	0.000	0.000
13	A	19	TRP	0	-0.039	-0.040	23.481	-0.005	-0.005	0.000	0.000	0.000	0.000
14	A	20	GLY	0	-0.039	-0.033	26.550	0.001	0.001	0.000	0.000	0.000	0.000
15	A	21	ASP	-1	-0.855	-0.903	23.030	-0.033	-0.033	0.000	0.000	0.000	0.000
16	A	22	SER	0	-0.142	-0.083	24.606	-0.003	-0.003	0.000	0.000	0.000	0.000
17	A	43	ARG	1	1.001	1.008	41.768	0.020	0.020	0.000	0.000	0.000	0.000
18	A	44	SER	0	-0.041	-0.027	39.136	0.001	0.001	0.000	0.000	0.000	0.000
19	A	45	PRO	0	-0.009	-0.005	41.550	0.001	0.001	0.000	0.000	0.000	0.000
20	A	46	PHE	0	-0.031	-0.012	38.707	0.001	0.001	0.000	0.000	0.000	0.000
21	A	47	LEU	0	0.059	0.029	40.348	-0.001	-0.001	0.000	0.000	0.000	0.000
22	A	48	TYR	0	0.023	0.017	34.599	0.000	0.000	0.000	0.000	0.000	0.000
23	A	49	ASN	0	0.037	0.011	34.953	0.002	0.002	0.000	0.000	0.000	0.000
24	A	50	LYS	1	0.989	0.994	30.729	0.010	0.010	0.000	0.000	0.000	0.000
25	A	51	ASP	-1	-0.801	-0.875	30.864	-0.002	-0.002	0.000	0.000	0.000	0.000
26	A	52	VAL	0	0.014	-0.002	29.915	-0.002	-0.002	0.000	0.000	0.000	0.000
27	A	53	ASN	0	-0.047	-0.050	30.020	-0.003	-0.003	0.000	0.000	0.000	0.000
28	A	54	GLY	0	0.022	0.015	27.199	-0.005	-0.005	0.000	0.000	0.000	0.000
29	A	55	LYS	1	0.808	0.923	25.419	-0.005	-0.005	0.000	0.000	0.000	0.000
30	A	56	VAL	0	-0.030	-0.004	25.471	-0.002	-0.002	0.000	0.000	0.000	0.000
31	A	57	VAL	0	0.042	0.023	19.568	-0.001	-0.001	0.000	0.000	0.000	0.000
32	A	58	LEU	0	-0.064	-0.025	22.959	0.003	0.003	0.000	0.000	0.000	0.000
33	A	59	TRP	0	0.040	0.009	13.379	0.001	0.001	0.000	0.000	0.000	0.000
34	A	60	LYS	1	0.825	0.911	19.628	0.143	0.143	0.000	0.000	0.000	0.000
35	A	61	GLY	0	0.008	0.005	16.013	-0.023	-0.023	0.000	0.000	0.000	0.000
36	A	62	ASP	-1	-0.838	-0.892	14.796	-0.156	-0.156	0.000	0.000	0.000	0.000
37	A	63	VAL	0	0.048	0.001	15.306	-0.016	-0.016	0.000	0.000	0.000	0.000
38	A	64	ALA	0	-0.045	-0.023	15.794	0.012	0.012	0.000	0.000	0.000	0.000
39	A	65	LEU	0	-0.012	-0.003	10.080	0.002	0.002	0.000	0.000	0.000	0.000
40	A	66	LEU	0	-0.010	0.007	11.887	-0.019	-0.019	0.000	0.000	0.000	0.000
41	A	67	ASN	0	-0.004	-0.008	12.186	-0.005	-0.005	0.000	0.000	0.000	0.000
42	A	68	CYS	0	-0.031	0.010	14.357	0.024	0.024	0.000	0.000	0.000	0.000
43	A	69	THR	0	-0.020	-0.016	18.100	0.015	0.015	0.000	0.000	0.000	0.000
44	A	70	ALA	0	0.002	-0.016	20.687	0.007	0.007	0.000	0.000	0.000	0.000
45	A	71	ILE	0	0.032	0.040	17.561	-0.007	-0.007	0.000	0.000	0.000	0.000
46	A	72	VAL	0	-0.005	0.003	21.203	0.008	0.008	0.000	0.000	0.000	0.000
47	A	73	ASN	0	0.041	0.032	23.278	-0.018	-0.018	0.000	0.000	0.000	0.000
48	A	74	THR	0	-0.062	-0.033	25.090	0.009	0.009	0.000	0.000	0.000	0.000
49	A	75	SER	0	0.069	0.026	27.665	-0.003	-0.003	0.000	0.000	0.000	0.000
50	A	76	ASN	0	-0.051	-0.038	29.919	0.003	0.003	0.000	0.000	0.000	0.000
51	A	77	GLU	-1	-0.672	-0.814	33.515	-0.024	-0.024	0.000	0.000	0.000	0.000
52	A	78	SER	0	-0.026	-0.005	35.245	0.002	0.002	0.000	0.000	0.000	0.000
53	A	79	LEU	0	-0.024	-0.004	29.820	0.002	0.002	0.000	0.000	0.000	0.000
54	A	80	THR	0	0.031	0.005	29.958	-0.002	-0.002	0.000	0.000	0.000	0.000
55	A	81	ASP	-1	-0.871	-0.912	29.538	-0.049	-0.049	0.000	0.000	0.000	0.000
56	A	82	LYS	1	0.948	0.992	25.873	0.076	0.076	0.000	0.000	0.000	0.000
57	A	83	ASN	0	-0.073	-0.059	26.150	-0.003	-0.003	0.000	0.000	0.000	0.000
58	A	84	PRO	0	0.106	0.039	22.542	0.002	0.002	0.000	0.000	0.000	0.000
59	A	85	VAL	0	0.035	0.034	21.494	-0.009	-0.009	0.000	0.000	0.000	0.000
60	A	86	SER	0	0.017	-0.015	21.612	0.000	0.000	0.000	0.000	0.000	0.000
61	A	87	GLU	-1	-0.923	-0.969	21.857	-0.088	-0.088	0.000	0.000	0.000	0.000
62	A	88	SER	0	0.006	-0.018	17.125	0.004	0.004	0.000	0.000	0.000	0.000
63	A	89	ILE	0	0.005	0.004	17.703	-0.002	-0.002	0.000	0.000	0.000	0.000
64	A	90	PHE	0	-0.057	-0.046	19.462	0.012	0.012	0.000	0.000	0.000	0.000
65	A	91	MET	0	-0.013	0.006	16.893	0.006	0.006	0.000	0.000	0.000	0.000
66	A	92	LEU	0	0.025	0.007	12.750	0.011	0.011	0.000	0.000	0.000	0.000
67	A	93	ALA	0	0.005	0.023	15.443	0.017	0.017	0.000	0.000	0.000	0.000
68	A	94	GLY	0	0.067	0.036	18.155	0.024	0.024	0.000	0.000	0.000	0.000
69	A	95	PRO	0	-0.038	-0.030	18.730	-0.007	-0.007	0.000	0.000	0.000	0.000
70	A	96	ASP	-1	-0.814	-0.916	20.617	0.051	0.051	0.000	0.000	0.000	0.000
71	A	97	LEU	0	-0.034	-0.006	22.129	-0.001	-0.001	0.000	0.000	0.000	0.000
72	A	98	LYS	1	0.818	0.903	22.278	0.022	0.022	0.000	0.000	0.000	0.000
73	A	99	GLU	-1	-0.848	-0.929	26.847	0.012	0.012	0.000	0.000	0.000	0.000
74	A	100	ASP	-1	-0.819	-0.905	26.448	0.026	0.026	0.000	0.000	0.000	0.000
75	A	101	LEU	0	0.003	0.002	27.057	-0.001	-0.001	0.000	0.000	0.000	0.000
76	A	102	GLN	0	0.010	-0.003	29.370	0.000	0.000	0.000	0.000	0.000	0.000
77	A	103	LYS	1	0.826	0.909	29.971	-0.021	-0.021	0.000	0.000	0.000	0.000
78	A	104	LEU	0	-0.027	-0.007	29.944	0.000	0.000	0.000	0.000	0.000	0.000
79	A	105	LYS	1	0.868	0.939	34.273	-0.005	-0.005	0.000	0.000	0.000	0.000
80	A	106	GLY	0	0.039	0.032	34.241	-0.001	-0.001	0.000	0.000	0.000	0.000
81	A	107	CYS	0	-0.025	0.015	33.078	0.003	0.003	0.000	0.000	0.000	0.000
82	A	108	ARG	1	0.819	0.888	35.170	0.006	0.006	0.000	0.000	0.000	0.000
83	A	109	THR	0	-0.005	-0.015	36.728	0.000	0.000	0.000	0.000	0.000	0.000
84	A	110	GLY	0	0.018	0.016	36.284	0.002	0.002	0.000	0.000	0.000	0.000
85	A	111	GLU	-1	-0.808	-0.879	35.399	-0.005	-0.005	0.000	0.000	0.000	0.000
86	A	112	ALA	0	0.005	-0.001	31.108	-0.004	-0.004	0.000	0.000	0.000	0.000
87	A	113	LYS	1	0.828	0.910	31.040	0.006	0.006	0.000	0.000	0.000	0.000
88	A	114	LEU	0	0.013	0.011	26.515	-0.005	-0.005	0.000	0.000	0.000	0.000
89	A	115	THR	0	0.008	0.020	24.214	-0.001	-0.001	0.000	0.000	0.000	0.000
90	A	116	LYS	1	0.863	0.928	22.277	-0.057	-0.057	0.000	0.000	0.000	0.000
91	A	117	GLY	0	0.044	0.025	19.160	-0.011	-0.011	0.000	0.000	0.000	0.000
92	A	118	PHE	0	-0.038	-0.030	18.575	-0.014	-0.014	0.000	0.000	0.000	0.000
93	A	119	ASN	0	-0.030	-0.010	12.424	0.066	0.066	0.000	0.000	0.000	0.000
94	A	120	LEU	0	-0.036	-0.007	13.556	-0.019	-0.019	0.000	0.000	0.000	0.000
95	A	121	ALA	0	0.037	0.016	11.573	0.036	0.036	0.000	0.000	0.000	0.000
96	A	122	ALA	0	0.018	0.034	13.478	0.030	0.030	0.000	0.000	0.000	0.000
97	A	123	ARG	1	0.925	0.971	17.113	-0.064	-0.064	0.000	0.000	0.000	0.000
98	A	124	PHE	0	-0.007	-0.028	19.546	0.011	0.011	0.000	0.000	0.000	0.000
99	A	125	ILE	0	0.022	0.022	20.946	-0.012	-0.012	0.000	0.000	0.000	0.000
100	A	126	ILE	0	-0.016	-0.003	23.280	0.007	0.007	0.000	0.000	0.000	0.000
101	A	127	HIS	0	0.026	0.012	24.829	-0.014	-0.014	0.000	0.000	0.000	0.000
102	A	128	THR	0	0.038	-0.021	28.166	0.004	0.004	0.000	0.000	0.000	0.000
103	A	129	VAL	0	-0.034	-0.011	30.658	-0.004	-0.004	0.000	0.000	0.000	0.000
104	A	130	GLY	0	0.111	0.059	32.547	0.003	0.003	0.000	0.000	0.000	0.000
105	A	131	PRO	0	-0.032	-0.016	34.225	0.000	0.000	0.000	0.000	0.000	0.000
106	A	132	LYS	1	0.842	0.909	37.069	0.024	0.024	0.000	0.000	0.000	0.000
107	A	133	TYR	0	0.017	0.021	38.499	0.003	0.003	0.000	0.000	0.000	0.000
108	A	134	LYS	1	0.975	0.977	40.386	0.025	0.025	0.000	0.000	0.000	0.000
109	A	135	SER	0	0.057	0.019	43.974	0.001	0.001	0.000	0.000	0.000	0.000
110	A	136	ARG	1	0.932	0.967	46.217	0.020	0.020	0.000	0.000	0.000	0.000
111	A	137	TYR	0	0.022	0.014	45.378	0.001	0.001	0.000	0.000	0.000	0.000
112	A	138	ARG	1	0.781	0.872	42.298	0.026	0.026	0.000	0.000	0.000	0.000
113	A	139	THR	0	0.084	0.040	43.671	-0.001	-0.001	0.000	0.000	0.000	0.000
114	A	140	ALA	0	0.014	0.014	44.554	0.001	0.001	0.000	0.000	0.000	0.000
115	A	141	ALA	0	-0.025	-0.001	40.227	0.000	0.000	0.000	0.000	0.000	0.000
116	A	142	GLU	-1	-0.788	-0.909	39.618	-0.023	-0.023	0.000	0.000	0.000	0.000
117	A	143	SER	0	0.005	0.006	39.885	0.000	0.000	0.000	0.000	0.000	0.000
118	A	144	SER	0	-0.011	-0.013	38.758	0.001	0.001	0.000	0.000	0.000	0.000
119	A	145	LEU	0	0.008	-0.005	32.882	0.000	0.000	0.000	0.000	0.000	0.000
120	A	146	TYR	0	0.002	0.000	35.066	-0.001	-0.001	0.000	0.000	0.000	0.000
121	A	147	SER	0	-0.030	-0.022	36.192	0.001	0.001	0.000	0.000	0.000	0.000
122	A	148	CYS	0	-0.055	-0.002	32.278	0.001	0.001	0.000	0.000	0.000	0.000
123	A	149	TYR	0	0.040	0.016	28.202	0.002	0.002	0.000	0.000	0.000	0.000
124	A	150	ARG	1	0.877	0.931	32.209	0.007	0.007	0.000	0.000	0.000	0.000
125	A	151	ASN	0	-0.007	-0.013	34.247	0.005	0.005	0.000	0.000	0.000	0.000
126	A	152	VAL	0	-0.002	0.008	27.426	0.003	0.003	0.000	0.000	0.000	0.000
127	A	153	LEU	0	0.008	0.009	29.394	0.003	0.003	0.000	0.000	0.000	0.000
128	A	154	GLN	0	-0.051	-0.029	31.327	0.002	0.002	0.000	0.000	0.000	0.000
129	A	155	LEU	0	0.025	0.006	30.273	0.004	0.004	0.000	0.000	0.000	0.000
130	A	156	ALA	0	0.028	-0.001	27.628	0.004	0.004	0.000	0.000	0.000	0.000
131	A	157	LYS	1	0.867	0.938	28.815	-0.004	-0.004	0.000	0.000	0.000	0.000
132	A	158	GLU	-1	-0.842	-0.914	31.516	0.012	0.012	0.000	0.000	0.000	0.000
133	A	159	GLN	0	-0.087	-0.040	27.577	0.007	0.007	0.000	0.000	0.000	0.000
134	A	160	SER	0	-0.028	-0.005	27.500	0.005	0.005	0.000	0.000	0.000	0.000
135	A	161	MET	0	-0.095	-0.031	24.658	0.002	0.002	0.000	0.000	0.000	0.000
136	A	162	SER	0	0.013	0.006	21.668	-0.005	-0.005	0.000	0.000	0.000	0.000
137	A	163	SER	0	0.075	0.031	20.097	-0.008	-0.008	0.000	0.000	0.000	0.000
138	A	164	VAL	0	-0.043	-0.027	22.205	0.004	0.004	0.000	0.000	0.000	0.000
139	A	165	GLY	0	0.074	0.037	20.072	-0.006	-0.006	0.000	0.000	0.000	0.000
140	A	166	PHE	0	-0.026	-0.032	21.054	0.003	0.003	0.000	0.000	0.000	0.000
141	A	167	CYS	0	-0.007	0.004	22.783	-0.006	-0.006	0.000	0.000	0.000	0.000
142	A	168	VAL	0	0.046	0.014	23.864	0.010	0.010	0.000	0.000	0.000	0.000
143	A	169	ILE	0	0.003	0.005	26.847	0.000	0.000	0.000	0.000	0.000	0.000
144	A	170	ASN	0	-0.023	0.000	29.151	0.004	0.004	0.000	0.000	0.000	0.000
145	A	171	SER	0	0.058	0.026	29.086	-0.002	-0.002	0.000	0.000	0.000	0.000
146	A	172	ALA	0	0.080	0.033	29.889	0.004	0.004	0.000	0.000	0.000	0.000
147	A	173	LYS	1	0.804	0.882	30.597	0.053	0.053	0.000	0.000	0.000	0.000
148	A	174	ARG	1	0.739	0.851	33.523	0.037	0.037	0.000	0.000	0.000	0.000
149	A	175	GLY	0	0.022	0.004	35.460	0.003	0.003	0.000	0.000	0.000	0.000
150	A	176	TYR	0	0.003	-0.015	35.148	0.002	0.002	0.000	0.000	0.000	0.000
151	A	177	PRO	0	-0.001	0.006	35.651	-0.003	-0.003	0.000	0.000	0.000	0.000
152	A	178	LEU	0	0.082	0.044	30.315	0.002	0.002	0.000	0.000	0.000	0.000
153	A	179	GLU	-1	-0.790	-0.864	33.861	-0.042	-0.042	0.000	0.000	0.000	0.000
154	A	180	ASP	-1	-0.819	-0.883	35.904	-0.029	-0.029	0.000	0.000	0.000	0.000
155	A	181	ALA	0	-0.024	-0.020	33.475	0.002	0.002	0.000	0.000	0.000	0.000
156	A	182	THR	0	-0.008	-0.005	30.947	0.000	0.000	0.000	0.000	0.000	0.000
157	A	183	HIS	0	0.048	0.025	33.030	0.002	0.002	0.000	0.000	0.000	0.000
158	A	184	ILE	0	-0.073	-0.028	35.412	0.002	0.002	0.000	0.000	0.000	0.000
159	A	185	ALA	0	0.017	0.030	30.413	0.003	0.003	0.000	0.000	0.000	0.000
160	A	186	LEU	0	0.014	0.012	29.684	0.003	0.003	0.000	0.000	0.000	0.000
161	A	187	ARG	1	0.933	0.976	32.707	0.026	0.026	0.000	0.000	0.000	0.000
162	A	188	THR	0	-0.074	-0.053	34.025	0.004	0.004	0.000	0.000	0.000	0.000
163	A	189	VAL	0	0.019	0.007	29.001	0.003	0.003	0.000	0.000	0.000	0.000
164	A	190	ARG	1	0.726	0.862	32.265	0.020	0.020	0.000	0.000	0.000	0.000
165	A	191	ARG	1	0.961	0.971	34.296	0.017	0.017	0.000	0.000	0.000	0.000
166	A	192	PHE	0	-0.012	0.007	31.389	0.002	0.002	0.000	0.000	0.000	0.000
167	A	193	LEU	0	0.035	0.005	28.971	0.003	0.003	0.000	0.000	0.000	0.000
168	A	194	GLU	-1	-0.842	-0.927	33.129	-0.011	-0.011	0.000	0.000	0.000	0.000
169	A	195	ILE	0	-0.059	-0.016	36.534	0.001	0.001	0.000	0.000	0.000	0.000
170	A	196	HIS	0	-0.007	-0.011	34.043	0.004	0.004	0.000	0.000	0.000	0.000
171	A	197	GLY	0	0.018	0.006	31.188	0.002	0.002	0.000	0.000	0.000	0.000
172	A	198	GLU	-1	-0.941	-0.955	30.368	0.013	0.013	0.000	0.000	0.000	0.000
173	A	199	THR	0	-0.068	-0.025	28.940	0.004	0.004	0.000	0.000	0.000	0.000
174	A	200	ILE	0	-0.065	-0.033	25.713	0.002	0.002	0.000	0.000	0.000	0.000
175	A	201	GLU	-1	-0.836	-0.890	21.580	0.033	0.033	0.000	0.000	0.000	0.000
176	A	202	LYS	1	0.840	0.907	18.837	0.018	0.018	0.000	0.000	0.000	0.000
177	A	203	VAL	0	-0.030	-0.016	22.983	0.002	0.002	0.000	0.000	0.000	0.000
178	A	204	VAL	0	0.024	0.010	18.554	-0.003	-0.003	0.000	0.000	0.000	0.000
179	A	205	PHE	0	-0.025	-0.022	21.884	0.002	0.002	0.000	0.000	0.000	0.000
180	A	206	ALA	0	0.046	0.026	19.412	-0.007	-0.007	0.000	0.000	0.000	0.000
181	A	207	VAL	0	-0.062	-0.034	20.880	0.011	0.011	0.000	0.000	0.000	0.000
182	A	208	SER	0	0.010	-0.028	20.822	-0.016	-0.016	0.000	0.000	0.000	0.000
183	A	209	ASP	-1	-0.807	-0.909	22.093	-0.128	-0.128	0.000	0.000	0.000	0.000
184	A	210	LEU	0	-0.068	-0.012	24.701	0.008	0.008	0.000	0.000	0.000	0.000
185	A	211	GLU	-1	-0.818	-0.911	25.523	-0.083	-0.083	0.000	0.000	0.000	0.000
186	A	212	GLU	-1	-0.869	-0.936	22.858	-0.105	-0.105	0.000	0.000	0.000	0.000
187	A	213	GLY	0	0.051	0.024	26.174	0.005	0.005	0.000	0.000	0.000	0.000
188	A	214	THR	0	-0.016	-0.014	29.513	0.004	0.004	0.000	0.000	0.000	0.000
189	A	215	TYR	0	0.032	-0.002	27.476	0.006	0.006	0.000	0.000	0.000	0.000
190	A	216	GLN	0	-0.017	-0.005	25.191	0.009	0.009	0.000	0.000	0.000	0.000
191	A	217	LYS	1	0.826	0.897	29.681	0.046	0.046	0.000	0.000	0.000	0.000
192	A	218	LEU	0	-0.028	-0.018	32.612	0.004	0.004	0.000	0.000	0.000	0.000
193	A	219	LEU	0	0.047	0.027	27.405	0.004	0.004	0.000	0.000	0.000	0.000
194	A	220	PRO	0	0.004	-0.004	31.938	0.004	0.004	0.000	0.000	0.000	0.000
195	A	221	LEU	0	-0.063	-0.025	34.819	0.003	0.003	0.000	0.000	0.000	0.000
196	A	222	TYR	0	-0.029	-0.041	34.182	0.004	0.004	0.000	0.000	0.000	0.000
197	A	223	PHE	0	0.040	0.028	31.634	0.002	0.002	0.000	0.000	0.000	0.000
198	A	224	PRO	0	0.023	0.043	33.371	-0.003	-0.003	0.000	0.000	0.000	0.000
199	A	225	ARG	1	0.920	0.954	28.835	0.049	0.049	0.000	0.000	0.000	0.000
200	A	226	SER	0	-0.013	-0.006	34.491	0.001	0.001	0.000	0.000	0.000	0.000
201	A	227	LEU	0	0.018	0.019	37.794	0.000	0.000	0.000	0.000	0.000	0.000

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