FMO DATABASE

FMODB ID: 2K1LR

Calculation Name: 1DML-A-Xray309

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1DML

Chain ID: A

ChEMBL ID:

UniProt ID: P07917

Base Structure: X-ray

Registration Date: 2021-09-06

Reference: C. Watanabe, S. Koyama, K. Kamisaka, D. Takaya, T. Honma et. al., Interaction energy analysis of Apo structure dataset on FMODB, To be pubulished.

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. 1.20200116

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	270
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-3371879.61279
FMO2-HF: Nuclear repulsion	3269667.521522
FMO2-HF: Total energy	-102212.091268
FMO2-MP2: Total energy	-102512.685772

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:28:ACE )

Summations of interaction energy for fragment #1(A:28:ACE )

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.
2.378	3.424	0.021	-0.459	-0.607	0

Interaction energy analysis for fragmet #1(A:28:ACE )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.048 / q_NPA : 0.018

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].
3	A	30	PRO	0	-0.067	-0.037	3.847	1.223	1.946	-0.005	-0.326	-0.391
4	A	31	CYS	0	-0.015	0.023	6.999	0.355	0.355	0.000	0.000	0.000
5	A	32	GLN	0	-0.032	-0.036	3.473	-0.287	0.036	0.026	-0.133	-0.216
6	A	33	VAL	0	0.032	0.025	7.878	0.130	0.130	0.000	0.000	0.000
7	A	34	VAL	0	-0.032	-0.015	9.429	-0.015	-0.015	0.000	0.000	0.000
8	A	35	LEU	0	0.021	0.027	12.007	0.017	0.017	0.000	0.000	0.000
9	A	36	GLN	0	0.039	0.001	13.931	0.000	0.000	0.000	0.000	0.000
10	A	37	GLY	0	0.069	0.027	16.972	-0.001	-0.001	0.000	0.000	0.000
11	A	38	ALA	0	0.037	0.025	20.387	-0.012	-0.012	0.000	0.000	0.000
12	A	39	GLU	-1	-0.793	-0.885	17.760	0.040	0.040	0.000	0.000	0.000
13	A	40	LEU	0	-0.039	-0.008	18.573	-0.016	-0.016	0.000	0.000	0.000
14	A	41	ASN	0	-0.019	-0.010	20.187	-0.009	-0.009	0.000	0.000	0.000
15	A	42	GLY	0	0.060	0.026	23.201	-0.004	-0.004	0.000	0.000	0.000
16	A	43	ILE	0	-0.014	-0.018	19.721	-0.006	-0.006	0.000	0.000	0.000
17	A	44	LEU	0	0.009	0.005	22.851	-0.006	-0.006	0.000	0.000	0.000
18	A	45	GLN	0	-0.060	-0.024	24.931	0.000	0.000	0.000	0.000	0.000
19	A	46	ALA	0	-0.025	-0.007	25.487	-0.001	-0.001	0.000	0.000	0.000
20	A	47	PHE	0	0.022	-0.011	22.516	-0.003	-0.003	0.000	0.000	0.000
21	A	48	ALA	0	-0.006	0.020	27.604	0.000	0.000	0.000	0.000	0.000
22	A	49	PRO	0	-0.051	-0.020	30.440	-0.001	-0.001	0.000	0.000	0.000
23	A	50	LEU	0	0.049	0.021	28.269	-0.001	-0.001	0.000	0.000	0.000
24	A	51	ARG	1	0.876	0.944	31.613	0.029	0.029	0.000	0.000	0.000
25	A	52	THR	0	-0.024	-0.035	30.099	-0.003	-0.003	0.000	0.000	0.000
26	A	53	SER	0	-0.032	-0.008	31.071	-0.004	-0.004	0.000	0.000	0.000
27	A	54	LEU	0	0.046	0.020	27.261	-0.001	-0.001	0.000	0.000	0.000
28	A	55	LEU	0	-0.003	0.021	26.111	-0.006	-0.006	0.000	0.000	0.000
29	A	56	ASP	-1	-0.926	-0.907	26.166	-0.099	-0.099	0.000	0.000	0.000
30	A	57	SER	0	0.018	-0.006	25.654	0.003	0.003	0.000	0.000	0.000
31	A	58	LEU	0	-0.008	0.007	24.327	-0.012	-0.012	0.000	0.000	0.000
32	A	59	LEU	0	-0.022	-0.022	18.693	0.006	0.006	0.000	0.000	0.000
33	A	60	VAL	0	0.006	0.002	20.758	-0.020	-0.020	0.000	0.000	0.000
34	A	61	MET	0	-0.014	0.001	13.611	0.002	0.002	0.000	0.000	0.000
35	A	62	GLY	0	0.060	0.019	17.381	-0.014	-0.014	0.000	0.000	0.000
36	A	63	ASP	-1	-0.927	-0.952	16.589	-0.098	-0.098	0.000	0.000	0.000
37	A	64	ARG	1	0.867	0.933	17.632	0.062	0.062	0.000	0.000	0.000
38	A	65	GLY	0	0.034	0.007	18.159	0.018	0.018	0.000	0.000	0.000
39	A	66	ILE	0	-0.051	-0.021	15.983	-0.021	-0.021	0.000	0.000	0.000
40	A	67	LEU	0	0.000	0.005	19.823	0.017	0.017	0.000	0.000	0.000
41	A	68	ILE	0	-0.013	-0.004	22.172	-0.011	-0.011	0.000	0.000	0.000
42	A	69	HIS	0	-0.020	-0.014	24.734	0.005	0.005	0.000	0.000	0.000
43	A	70	ASN	0	0.086	0.019	27.893	-0.010	-0.010	0.000	0.000	0.000
44	A	71	THR	0	0.002	0.015	30.744	0.003	0.003	0.000	0.000	0.000
45	A	72	ILE	0	-0.050	-0.029	33.457	0.000	0.000	0.000	0.000	0.000
46	A	73	PHE	0	-0.059	-0.048	36.700	0.002	0.002	0.000	0.000	0.000
47	A	74	GLY	0	0.049	0.024	38.845	0.002	0.002	0.000	0.000	0.000
48	A	75	GLU	-1	-0.891	-0.932	38.666	-0.039	-0.039	0.000	0.000	0.000
49	A	76	GLN	0	0.026	0.022	34.371	-0.007	-0.007	0.000	0.000	0.000
50	A	77	VAL	0	-0.010	-0.006	31.355	0.004	0.004	0.000	0.000	0.000
51	A	78	PHE	0	0.027	0.001	28.836	-0.006	-0.006	0.000	0.000	0.000
52	A	79	LEU	0	-0.006	-0.006	25.583	0.007	0.007	0.000	0.000	0.000
53	A	80	PRO	0	-0.031	0.000	24.688	-0.009	-0.009	0.000	0.000	0.000
54	A	81	LEU	0	0.015	0.015	20.794	0.008	0.008	0.000	0.000	0.000
55	A	82	GLU	-1	-0.777	-0.882	20.668	-0.047	-0.047	0.000	0.000	0.000
56	A	83	HIS	0	0.073	0.018	16.831	0.006	0.006	0.000	0.000	0.000
57	A	84	SER	0	-0.057	-0.027	17.718	0.008	0.008	0.000	0.000	0.000
58	A	85	GLN	0	-0.012	0.005	20.009	0.010	0.010	0.000	0.000	0.000
59	A	86	PHE	0	-0.047	-0.030	15.099	-0.010	-0.010	0.000	0.000	0.000
60	A	87	SER	0	0.003	-0.005	14.225	0.009	0.009	0.000	0.000	0.000
61	A	88	ARG	1	0.929	0.956	6.206	-0.334	-0.334	0.000	0.000	0.000
62	A	89	TYR	0	-0.011	-0.009	12.197	-0.055	-0.055	0.000	0.000	0.000
63	A	90	ARG	1	0.926	0.974	6.723	0.183	0.183	0.000	0.000	0.000
64	A	91	TRP	0	0.040	0.006	10.443	-0.130	-0.130	0.000	0.000	0.000
65	A	92	ARG	1	0.899	0.966	7.937	0.395	0.395	0.000	0.000	0.000
66	A	93	GLY	0	0.012	0.008	12.800	-0.061	-0.061	0.000	0.000	0.000
67	A	94	PRO	0	0.044	0.022	15.258	0.018	0.018	0.000	0.000	0.000
68	A	95	THR	0	0.059	0.051	16.991	-0.040	-0.040	0.000	0.000	0.000
69	A	96	ALA	0	0.024	0.003	16.499	-0.011	-0.011	0.000	0.000	0.000
70	A	97	ALA	0	0.025	0.025	18.509	0.009	0.009	0.000	0.000	0.000
71	A	98	PHE	0	0.003	-0.012	14.902	-0.024	-0.024	0.000	0.000	0.000
72	A	99	LEU	0	0.024	0.034	20.523	0.015	0.015	0.000	0.000	0.000
73	A	100	SER	0	0.018	-0.038	21.657	-0.013	-0.013	0.000	0.000	0.000
74	A	101	LEU	0	0.026	0.035	22.421	-0.005	-0.005	0.000	0.000	0.000
75	A	102	VAL	0	-0.052	-0.024	20.009	-0.011	-0.011	0.000	0.000	0.000
76	A	103	ASP	-1	-0.799	-0.922	23.003	-0.099	-0.099	0.000	0.000	0.000
77	A	104	GLN	0	0.030	0.005	26.615	-0.001	-0.001	0.000	0.000	0.000
78	A	105	LYS	1	0.898	0.949	29.067	0.065	0.065	0.000	0.000	0.000
79	A	106	ARG	1	0.879	0.971	21.137	0.121	0.121	0.000	0.000	0.000
80	A	107	SER	0	-0.003	-0.025	23.515	-0.009	-0.009	0.000	0.000	0.000
81	A	108	LEU	0	0.014	0.004	16.921	0.003	0.003	0.000	0.000	0.000
82	A	109	LEU	0	-0.019	-0.003	19.642	0.000	0.000	0.000	0.000	0.000
83	A	110	SER	0	-0.064	-0.047	22.285	0.015	0.015	0.000	0.000	0.000
84	A	111	VAL	0	0.035	0.027	18.562	0.010	0.010	0.000	0.000	0.000
85	A	112	PHE	0	-0.010	-0.018	17.779	0.010	0.010	0.000	0.000	0.000
86	A	113	ARG	1	0.935	0.990	23.415	0.059	0.059	0.000	0.000	0.000
87	A	114	ALA	0	-0.018	-0.026	26.731	0.003	0.003	0.000	0.000	0.000
88	A	115	ASN	0	0.019	0.007	28.390	0.004	0.004	0.000	0.000	0.000
89	A	116	GLN	0	-0.017	-0.007	25.840	-0.002	-0.002	0.000	0.000	0.000
90	A	117	TYR	0	0.049	0.025	21.423	-0.002	-0.002	0.000	0.000	0.000
91	A	118	PRO	0	0.027	0.018	24.875	0.004	0.004	0.000	0.000	0.000
92	A	119	ASP	-1	-0.870	-0.925	24.291	0.005	0.005	0.000	0.000	0.000
93	A	120	LEU	0	-0.064	-0.028	19.256	0.005	0.005	0.000	0.000	0.000
94	A	121	ARG	1	0.822	0.896	15.368	-0.079	-0.079	0.000	0.000	0.000
95	A	122	ARG	1	0.802	0.888	9.075	-0.127	-0.127	0.000	0.000	0.000
96	A	123	VAL	0	0.020	0.023	14.800	-0.018	-0.018	0.000	0.000	0.000
97	A	124	GLU	-1	-0.930	-0.945	6.840	-0.121	-0.121	0.000	0.000	0.000
98	A	125	LEU	0	-0.004	-0.004	10.556	-0.037	-0.037	0.000	0.000	0.000
99	A	126	ALA	0	0.019	0.009	6.603	-0.062	-0.062	0.000	0.000	0.000
100	A	127	ILE	0	-0.001	0.002	8.335	0.093	0.093	0.000	0.000	0.000
101	A	128	THR	0	-0.012	-0.023	6.444	-0.201	-0.201	0.000	0.000	0.000
102	A	129	GLY	0	0.047	0.031	9.102	0.208	0.208	0.000	0.000	0.000
103	A	130	GLN	0	-0.013	-0.027	11.728	0.012	0.012	0.000	0.000	0.000
104	A	131	ALA	0	-0.014	0.049	14.639	0.018	0.018	0.000	0.000	0.000
105	A	132	PRO	0	0.004	0.000	17.757	0.007	0.007	0.000	0.000	0.000
106	A	133	PHE	0	-0.007	-0.042	17.432	0.008	0.008	0.000	0.000	0.000
107	A	134	ARG	1	0.714	0.799	13.002	0.301	0.301	0.000	0.000	0.000
108	A	135	THR	0	-0.021	-0.029	12.498	0.101	0.101	0.000	0.000	0.000
109	A	136	LEU	0	-0.021	0.006	11.682	-0.140	-0.140	0.000	0.000	0.000
110	A	137	VAL	0	0.000	-0.008	10.076	0.063	0.063	0.000	0.000	0.000
111	A	138	GLN	0	-0.026	-0.037	11.004	-0.029	-0.029	0.000	0.000	0.000
112	A	139	ARG	1	0.969	0.990	7.859	0.532	0.532	0.000	0.000	0.000
113	A	140	ILE	0	0.017	0.013	13.071	0.020	0.020	0.000	0.000	0.000
114	A	141	TRP	0	0.039	0.023	9.677	0.004	0.004	0.000	0.000	0.000
115	A	142	THR	0	0.056	0.031	16.870	0.003	0.003	0.000	0.000	0.000
116	A	143	THR	0	-0.011	-0.003	20.041	0.011	0.011	0.000	0.000	0.000
117	A	144	THR	0	-0.061	-0.048	21.252	0.000	0.000	0.000	0.000	0.000
118	A	145	SER	0	-0.016	-0.008	18.005	0.003	0.003	0.000	0.000	0.000
119	A	146	ASP	-1	-0.858	-0.921	18.139	0.095	0.095	0.000	0.000	0.000
120	A	147	GLY	0	0.005	0.003	14.460	0.014	0.014	0.000	0.000	0.000
121	A	148	GLU	-1	-0.923	-0.977	9.662	0.301	0.301	0.000	0.000	0.000
122	A	149	ALA	0	0.035	0.016	9.781	0.047	0.047	0.000	0.000	0.000
123	A	150	VAL	0	-0.043	-0.025	7.524	-0.043	-0.043	0.000	0.000	0.000
124	A	151	GLU	-1	-0.933	-0.978	10.691	-0.028	-0.028	0.000	0.000	0.000
125	A	152	LEU	0	-0.081	-0.014	13.271	-0.010	-0.010	0.000	0.000	0.000
126	A	153	ALA	0	0.009	0.009	16.022	-0.021	-0.021	0.000	0.000	0.000
127	A	154	SER	0	-0.048	-0.037	14.968	-0.012	-0.012	0.000	0.000	0.000
128	A	155	GLU	-1	-0.830	-0.922	16.560	-0.103	-0.103	0.000	0.000	0.000
129	A	156	THR	0	-0.049	-0.021	14.082	-0.033	-0.033	0.000	0.000	0.000
130	A	157	LEU	0	-0.017	0.006	15.649	0.010	0.010	0.000	0.000	0.000
131	A	158	MET	0	-0.009	-0.006	13.378	-0.043	-0.043	0.000	0.000	0.000
132	A	159	LYS	1	0.881	0.947	15.796	0.217	0.217	0.000	0.000	0.000
133	A	160	ARG	1	0.931	0.980	16.248	0.276	0.276	0.000	0.000	0.000
134	A	161	GLU	-1	-0.744	-0.847	17.076	-0.284	-0.284	0.000	0.000	0.000
135	A	162	LEU	0	0.093	0.030	18.791	0.013	0.013	0.000	0.000	0.000
136	A	163	THR	0	-0.099	-0.023	21.314	0.020	0.020	0.000	0.000	0.000
137	A	164	SER	0	-0.059	-0.052	23.030	0.008	0.008	0.000	0.000	0.000
138	A	165	PHE	0	0.006	0.005	22.400	-0.001	-0.001	0.000	0.000	0.000
139	A	166	VAL	0	0.029	0.020	26.785	0.002	0.002	0.000	0.000	0.000
140	A	167	VAL	0	0.007	-0.010	26.504	0.001	0.001	0.000	0.000	0.000
141	A	168	LEU	0	-0.022	0.009	29.720	0.001	0.001	0.000	0.000	0.000
142	A	169	VAL	0	0.005	-0.002	28.760	0.000	0.000	0.000	0.000	0.000
143	A	170	PRO	0	-0.026	-0.007	31.675	0.003	0.003	0.000	0.000	0.000
144	A	171	GLN	0	0.010	-0.005	32.308	-0.002	-0.002	0.000	0.000	0.000
145	A	172	GLY	0	0.012	0.010	34.295	0.002	0.002	0.000	0.000	0.000
146	A	173	THR	0	0.006	-0.008	36.602	-0.001	-0.001	0.000	0.000	0.000
147	A	174	PRO	0	-0.060	-0.002	38.036	0.000	0.000	0.000	0.000	0.000
148	A	175	ASP	-1	-0.796	-0.906	40.992	-0.020	-0.020	0.000	0.000	0.000
149	A	176	VAL	0	-0.024	-0.005	44.168	0.002	0.002	0.000	0.000	0.000
150	A	177	GLN	0	-0.036	-0.016	38.801	-0.003	-0.003	0.000	0.000	0.000
151	A	178	LEU	0	-0.008	0.020	43.337	0.002	0.002	0.000	0.000	0.000
152	A	179	ARG	1	0.944	0.985	40.419	0.006	0.006	0.000	0.000	0.000
153	A	180	LEU	0	0.011	-0.009	42.644	0.001	0.001	0.000	0.000	0.000
154	A	181	THR	0	0.007	-0.018	42.609	-0.001	-0.001	0.000	0.000	0.000
155	A	182	ARG	1	1.034	1.010	42.151	0.012	0.012	0.000	0.000	0.000
156	A	183	PRO	0	-0.033	-0.018	43.668	-0.001	-0.001	0.000	0.000	0.000
157	A	184	GLN	0	0.018	0.011	46.699	-0.001	-0.001	0.000	0.000	0.000
158	A	185	LEU	0	0.086	0.045	41.097	0.000	0.000	0.000	0.000	0.000
159	A	186	THR	0	-0.013	-0.005	45.276	-0.001	-0.001	0.000	0.000	0.000
160	A	187	LYS	1	0.897	0.953	46.979	0.010	0.010	0.000	0.000	0.000
161	A	188	VAL	0	0.060	0.030	47.315	0.000	0.000	0.000	0.000	0.000
162	A	189	LEU	0	-0.007	0.005	43.030	-0.001	-0.001	0.000	0.000	0.000
163	A	190	ASN	0	-0.059	-0.046	47.648	-0.002	-0.002	0.000	0.000	0.000
164	A	191	ALA	0	-0.026	-0.002	50.804	0.000	0.000	0.000	0.000	0.000
165	A	192	THR	0	-0.033	-0.017	47.787	0.000	0.000	0.000	0.000	0.000
166	A	193	GLY	0	0.047	0.015	50.934	0.000	0.000	0.000	0.000	0.000
167	A	194	ALA	0	-0.087	-0.057	50.199	-0.001	-0.001	0.000	0.000	0.000
168	A	195	ASP	-1	-0.811	-0.886	51.216	-0.021	-0.021	0.000	0.000	0.000
169	A	196	SER	0	0.000	0.010	53.033	0.001	0.001	0.000	0.000	0.000
170	A	197	ALA	0	-0.060	-0.014	54.004	0.000	0.000	0.000	0.000	0.000
171	A	198	THR	0	-0.064	-0.049	55.284	0.001	0.001	0.000	0.000	0.000
172	A	199	PRO	0	0.020	0.021	53.934	-0.001	-0.001	0.000	0.000	0.000
173	A	200	THR	0	0.007	0.009	50.748	0.001	0.001	0.000	0.000	0.000
174	A	201	THR	0	0.024	0.019	52.389	-0.001	-0.001	0.000	0.000	0.000
175	A	202	PHE	0	-0.045	-0.022	47.139	0.001	0.001	0.000	0.000	0.000
176	A	203	GLU	-1	-0.930	-0.987	51.430	-0.013	-0.013	0.000	0.000	0.000
177	A	204	LEU	0	-0.048	0.005	50.696	0.001	0.001	0.000	0.000	0.000
178	A	205	GLY	0	0.054	0.008	53.439	0.000	0.000	0.000	0.000	0.000
179	A	206	VAL	0	0.055	0.010	56.469	0.000	0.000	0.000	0.000	0.000
180	A	207	ASN	0	-0.020	-0.020	58.001	0.000	0.000	0.000	0.000	0.000
181	A	208	GLY	0	0.086	0.058	54.578	0.001	0.001	0.000	0.000	0.000
182	A	209	LYS	1	0.859	0.952	54.449	0.009	0.009	0.000	0.000	0.000
183	A	210	PHE	0	0.023	0.013	48.350	-0.001	-0.001	0.000	0.000	0.000
184	A	211	SER	0	0.035	-0.006	53.289	0.001	0.001	0.000	0.000	0.000
185	A	212	VAL	0	-0.002	0.015	49.820	-0.001	-0.001	0.000	0.000	0.000
186	A	213	PHE	0	-0.031	-0.028	53.099	0.001	0.001	0.000	0.000	0.000
187	A	214	THR	0	0.091	0.030	54.661	-0.001	-0.001	0.000	0.000	0.000
188	A	215	THR	0	-0.023	-0.019	57.131	0.001	0.001	0.000	0.000	0.000
189	A	216	SER	0	-0.021	-0.002	58.705	0.001	0.001	0.000	0.000	0.000
190	A	217	THR	0	-0.054	-0.013	55.083	0.000	0.000	0.000	0.000	0.000
191	A	218	CYS	0	0.038	0.014	56.813	0.000	0.000	0.000	0.000	0.000
192	A	219	VAL	0	-0.031	-0.006	52.691	0.001	0.001	0.000	0.000	0.000
193	A	220	THR	0	-0.040	-0.006	54.826	0.000	0.000	0.000	0.000	0.000
194	A	221	PHE	0	-0.038	-0.035	50.801	0.001	0.001	0.000	0.000	0.000
195	A	222	ALA	0	-0.118	-0.067	53.776	0.000	0.000	0.000	0.000	0.000
196	A	223	ALA	0	0.049	0.019	51.003	0.000	0.000	0.000	0.000	0.000
197	A	224	ARG	1	0.927	0.964	51.539	0.006	0.006	0.000	0.000	0.000
198	A	225	GLU	-1	-0.764	-0.890	47.639	-0.009	-0.009	0.000	0.000	0.000
199	A	226	GLU	-1	-1.000	-0.997	42.500	-0.007	-0.007	0.000	0.000	0.000
200	A	227	GLY	0	-0.011	0.007	46.219	0.000	0.000	0.000	0.000	0.000
201	A	228	NME	0	0.008	0.006	44.603	0.000	0.000	0.000	0.000	0.000
202	A	251	ACE	0	0.083	0.035	57.341	0.000	0.000	0.000	0.000	0.000
203	A	252	ASN	0	-0.071	-0.054	53.194	0.000	0.000	0.000	0.000	0.000
204	A	253	ALA	0	0.043	0.033	51.711	0.000	0.000	0.000	0.000	0.000
205	A	254	LYS	1	0.974	0.990	52.185	0.005	0.005	0.000	0.000	0.000
206	A	255	THR	0	-0.030	-0.012	51.270	0.000	0.000	0.000	0.000	0.000
207	A	256	VAL	0	-0.035	0.002	46.945	0.000	0.000	0.000	0.000	0.000
208	A	257	TYR	0	0.026	0.007	45.556	0.000	0.000	0.000	0.000	0.000
209	A	258	GLY	0	0.029	-0.004	44.507	-0.001	-0.001	0.000	0.000	0.000
210	A	259	GLU	-1	-0.845	-0.919	41.595	-0.012	-0.012	0.000	0.000	0.000
211	A	260	ASN	0	0.054	0.011	44.736	0.000	0.000	0.000	0.000	0.000
212	A	261	THR	0	-0.110	-0.050	48.035	-0.001	-0.001	0.000	0.000	0.000
213	A	262	HIS	0	0.029	0.008	49.670	0.000	0.000	0.000	0.000	0.000
214	A	263	ARG	1	0.916	0.981	48.738	0.016	0.016	0.000	0.000	0.000
215	A	264	THR	0	-0.023	-0.012	51.525	-0.001	-0.001	0.000	0.000	0.000
216	A	265	PHE	0	-0.004	-0.023	48.666	-0.001	-0.001	0.000	0.000	0.000
217	A	266	SER	0	0.025	0.013	53.207	0.000	0.000	0.000	0.000	0.000
218	A	267	VAL	0	0.047	0.022	48.420	0.000	0.000	0.000	0.000	0.000
219	A	268	VAL	0	0.031	0.023	51.566	0.001	0.001	0.000	0.000	0.000
220	A	269	VAL	0	-0.039	-0.027	46.579	-0.001	-0.001	0.000	0.000	0.000
221	A	270	ASP	-1	-0.906	-1.001	47.624	-0.028	-0.028	0.000	0.000	0.000
222	A	271	ASP	-1	-0.865	-0.931	48.451	-0.026	-0.026	0.000	0.000	0.000
223	A	272	CYS	0	-0.061	-0.011	46.956	0.000	0.000	0.000	0.000	0.000
224	A	273	SER	0	0.133	0.078	43.325	0.001	0.001	0.000	0.000	0.000
225	A	274	MET	0	-0.044	-0.027	42.838	0.000	0.000	0.000	0.000	0.000
226	A	275	ARG	1	0.904	0.970	42.778	0.020	0.020	0.000	0.000	0.000
227	A	276	ALA	0	0.012	0.005	43.513	0.000	0.000	0.000	0.000	0.000
228	A	277	VAL	0	0.065	0.020	37.773	-0.001	-0.001	0.000	0.000	0.000
229	A	278	LEU	0	0.030	0.006	38.336	-0.001	-0.001	0.000	0.000	0.000
230	A	279	ARG	1	0.928	0.976	39.403	0.022	0.022	0.000	0.000	0.000
231	A	280	ARG	1	0.890	0.959	36.444	0.041	0.041	0.000	0.000	0.000
232	A	281	LEU	0	0.005	-0.008	33.240	-0.001	-0.001	0.000	0.000	0.000
233	A	282	GLN	0	-0.106	-0.045	35.544	0.003	0.003	0.000	0.000	0.000
234	A	283	VAL	0	0.025	0.022	36.227	0.001	0.001	0.000	0.000	0.000
235	A	284	GLY	0	-0.011	-0.003	37.598	0.002	0.002	0.000	0.000	0.000
236	A	285	GLY	0	0.013	-0.012	39.069	0.001	0.001	0.000	0.000	0.000
237	A	286	GLY	0	-0.005	-0.034	38.414	-0.002	-0.002	0.000	0.000	0.000
238	A	287	THR	0	-0.015	-0.002	38.186	0.003	0.003	0.000	0.000	0.000
239	A	288	LEU	0	-0.052	-0.020	39.481	-0.002	-0.002	0.000	0.000	0.000
240	A	289	LYS	1	0.955	0.979	34.473	0.030	0.030	0.000	0.000	0.000
241	A	290	PHE	0	0.022	-0.002	41.128	-0.002	-0.002	0.000	0.000	0.000
242	A	291	PHE	0	-0.015	-0.004	37.398	0.001	0.001	0.000	0.000	0.000
243	A	292	LEU	0	-0.039	-0.054	43.117	-0.001	-0.001	0.000	0.000	0.000
244	A	293	THR	0	-0.030	-0.008	44.848	0.000	0.000	0.000	0.000	0.000
245	A	294	THR	0	-0.040	-0.015	41.506	0.000	0.000	0.000	0.000	0.000
246	A	295	PRO	0	-0.002	-0.011	44.431	0.001	0.001	0.000	0.000	0.000
247	A	296	VAL	0	0.008	0.010	44.251	0.001	0.001	0.000	0.000	0.000
248	A	297	PRO	0	0.023	0.042	44.311	-0.001	-0.001	0.000	0.000	0.000
249	A	298	SER	0	0.025	0.012	40.932	-0.002	-0.002	0.000	0.000	0.000
250	A	299	LEU	0	0.023	0.012	42.311	0.002	0.002	0.000	0.000	0.000
251	A	300	CYS	0	-0.020	0.002	35.446	-0.002	-0.002	0.000	0.000	0.000
252	A	301	VAL	0	0.000	0.003	38.339	0.003	0.003	0.000	0.000	0.000
253	A	302	THR	0	-0.004	-0.018	33.185	-0.002	-0.002	0.000	0.000	0.000
254	A	303	ALA	0	-0.009	-0.008	33.843	0.003	0.003	0.000	0.000	0.000
255	A	304	THR	0	-0.059	-0.004	34.452	0.001	0.001	0.000	0.000	0.000
256	A	305	GLY	0	0.010	-0.008	32.895	0.000	0.000	0.000	0.000	0.000
257	A	306	PRO	0	-0.020	-0.012	28.241	-0.001	-0.001	0.000	0.000	0.000
258	A	307	ASN	0	0.013	0.005	24.876	-0.004	-0.004	0.000	0.000	0.000
259	A	308	ALA	0	0.009	0.013	27.678	-0.004	-0.004	0.000	0.000	0.000
260	A	309	VAL	0	0.038	0.027	29.542	-0.003	-0.003	0.000	0.000	0.000
261	A	310	SER	0	-0.018	-0.018	31.242	0.006	0.006	0.000	0.000	0.000
262	A	311	ALA	0	-0.003	0.016	33.507	-0.004	-0.004	0.000	0.000	0.000
263	A	312	VAL	0	-0.034	-0.039	35.224	0.003	0.003	0.000	0.000	0.000
264	A	313	PHE	0	0.045	0.021	37.921	-0.001	-0.001	0.000	0.000	0.000
265	A	314	LEU	0	-0.006	-0.008	40.674	0.001	0.001	0.000	0.000	0.000
266	A	315	LEU	0	-0.034	-0.006	43.631	0.001	0.001	0.000	0.000	0.000
267	A	316	LYS	1	0.963	0.984	47.085	0.024	0.024	0.000	0.000	0.000
268	A	317	PRO	0	-0.020	-0.013	49.052	0.001	0.001	0.000	0.000	0.000
269	A	318	GLN	0	-0.052	-0.024	50.593	0.001	0.001	0.000	0.000	0.000
270	A	319	LYS	0	0.039	0.033	50.668	0.001	0.001	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:28:ACE )