FMO DATABASE

FMODB ID: 16N6Z

Calculation Name: 1XWM-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1XWM

Chain ID: A

ChEMBL ID:

UniProt ID:

Base Structure: X-ray

Registration Date: 2023-09-27

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	212
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2333058.038642
FMO2-HF: Nuclear repulsion	2250901.145812
FMO2-HF: Total energy	-82156.892831
FMO2-MP2: Total energy	-82393.9269

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:4:THR)

Summations of interaction energy for fragment #1(A:4:THR)

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.
-14.097	-6.88	1.412	-3.834	-4.795	-0.029

Interaction energy analysis for fragmet #1(A:4:THR)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.008 / q_NPA : -0.017

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	6	ALA	0	-0.030	-0.018	3.802	-1.407	-0.032	-0.001	-0.498	-0.876	0.001
4	A	7	ASP	-1	-0.894	-0.953	2.530	-8.224	-4.427	1.322	-2.369	-2.750	-0.024
5	A	8	ASP	-1	-0.853	-0.896	3.253	-7.496	-5.597	0.092	-0.941	-1.051	-0.006
6	A	9	LEU	0	0.006	-0.002	4.819	1.262	1.323	-0.001	-0.003	-0.057	0.000
7	A	10	ALA	0	0.015	0.017	7.129	0.577	0.577	0.000	0.000	0.000	0.000
8	A	11	SER	0	-0.076	-0.055	6.797	0.605	0.605	0.000	0.000	0.000	0.000
9	A	12	LEU	0	0.029	0.009	8.725	0.311	0.311	0.000	0.000	0.000	0.000
10	A	13	HIS	1	0.803	0.916	10.723	1.020	1.020	0.000	0.000	0.000	0.000
11	A	14	ASN	0	0.026	-0.010	10.321	0.269	0.269	0.000	0.000	0.000	0.000
12	A	15	LYS	1	0.871	0.960	10.380	0.908	0.908	0.000	0.000	0.000	0.000
13	A	16	LEU	0	0.039	0.041	14.172	0.086	0.086	0.000	0.000	0.000	0.000
14	A	17	ILE	0	-0.012	0.005	16.390	0.069	0.069	0.000	0.000	0.000	0.000
15	A	18	GLU	-1	-0.835	-0.910	16.501	-0.333	-0.333	0.000	0.000	0.000	0.000
16	A	19	MET	0	-0.019	0.001	18.328	0.039	0.039	0.000	0.000	0.000	0.000
17	A	20	GLY	0	0.008	0.006	20.585	0.042	0.042	0.000	0.000	0.000	0.000
18	A	21	ARG	1	0.861	0.945	20.999	0.335	0.335	0.000	0.000	0.000	0.000
19	A	22	LEU	0	-0.047	-0.035	21.672	0.036	0.036	0.000	0.000	0.000	0.000
20	A	23	THR	0	0.083	0.033	24.499	0.028	0.028	0.000	0.000	0.000	0.000
21	A	24	GLU	-1	-0.906	-0.952	25.929	-0.232	-0.232	0.000	0.000	0.000	0.000
22	A	25	VAL	0	-0.051	-0.016	26.729	0.021	0.021	0.000	0.000	0.000	0.000
23	A	26	ALA	0	0.037	0.020	28.694	0.017	0.017	0.000	0.000	0.000	0.000
24	A	27	LEU	0	0.048	0.009	30.112	0.016	0.016	0.000	0.000	0.000	0.000
25	A	28	GLN	0	-0.003	0.016	30.609	0.013	0.013	0.000	0.000	0.000	0.000
26	A	29	GLN	0	-0.026	-0.015	31.729	0.006	0.006	0.000	0.000	0.000	0.000
27	A	30	ALA	0	0.032	0.031	34.566	0.010	0.010	0.000	0.000	0.000	0.000
28	A	31	ILE	0	-0.028	-0.007	36.388	0.010	0.010	0.000	0.000	0.000	0.000
29	A	32	GLU	-1	-0.925	-0.962	37.999	-0.103	-0.103	0.000	0.000	0.000	0.000
30	A	33	ALA	0	-0.010	0.012	38.797	0.008	0.008	0.000	0.000	0.000	0.000
31	A	34	PHE	0	0.045	0.005	40.613	0.007	0.007	0.000	0.000	0.000	0.000
32	A	35	GLN	0	-0.037	-0.031	42.295	0.003	0.003	0.000	0.000	0.000	0.000
33	A	36	THR	0	-0.109	-0.082	42.803	0.005	0.005	0.000	0.000	0.000	0.000
34	A	37	GLN	0	-0.018	0.000	44.883	0.006	0.006	0.000	0.000	0.000	0.000
35	A	38	ASN	0	0.007	0.007	41.929	0.004	0.004	0.000	0.000	0.000	0.000
36	A	39	ALA	0	0.067	0.010	41.984	-0.004	-0.004	0.000	0.000	0.000	0.000
37	A	40	ASN	0	0.004	-0.017	41.088	-0.002	-0.002	0.000	0.000	0.000	0.000
38	A	41	LEU	0	-0.071	-0.013	36.266	-0.003	-0.003	0.000	0.000	0.000	0.000
39	A	42	ALA	0	0.020	-0.004	37.223	-0.006	-0.006	0.000	0.000	0.000	0.000
40	A	43	MET	0	-0.053	-0.026	37.276	-0.002	-0.002	0.000	0.000	0.000	0.000
41	A	44	ALA	0	0.001	0.012	34.227	-0.003	-0.003	0.000	0.000	0.000	0.000
42	A	45	VAL	0	-0.028	-0.019	32.870	-0.007	-0.007	0.000	0.000	0.000	0.000
43	A	46	ILE	0	-0.051	-0.020	32.414	-0.005	-0.005	0.000	0.000	0.000	0.000
44	A	47	ASP	-1	-0.908	-0.973	32.598	-0.101	-0.101	0.000	0.000	0.000	0.000
45	A	48	GLY	0	-0.071	-0.023	29.544	-0.001	-0.001	0.000	0.000	0.000	0.000
46	A	49	ASP	-1	-0.862	-0.931	28.325	-0.187	-0.187	0.000	0.000	0.000	0.000
47	A	50	GLY	0	0.036	0.027	27.033	-0.013	-0.013	0.000	0.000	0.000	0.000
48	A	51	SER	0	-0.046	-0.038	23.965	-0.012	-0.012	0.000	0.000	0.000	0.000
49	A	52	ILE	0	-0.006	-0.031	22.675	-0.026	-0.026	0.000	0.000	0.000	0.000
50	A	53	ASP	-1	-0.849	-0.911	22.544	-0.207	-0.207	0.000	0.000	0.000	0.000
51	A	54	ALA	0	-0.046	-0.030	21.439	-0.009	-0.009	0.000	0.000	0.000	0.000
52	A	55	LEU	0	-0.021	-0.008	18.028	-0.024	-0.024	0.000	0.000	0.000	0.000
53	A	56	GLU	-1	-0.866	-0.949	17.923	-0.317	-0.317	0.000	0.000	0.000	0.000
54	A	57	GLU	-1	-0.957	-0.959	19.026	-0.217	-0.217	0.000	0.000	0.000	0.000
55	A	58	GLU	-1	-0.926	-0.967	14.897	-0.478	-0.478	0.000	0.000	0.000	0.000
56	A	59	VAL	0	-0.068	-0.045	14.471	-0.100	-0.100	0.000	0.000	0.000	0.000
57	A	60	ASN	0	0.005	0.001	15.243	-0.066	-0.066	0.000	0.000	0.000	0.000
58	A	61	ASP	-1	-0.881	-0.936	15.515	-0.289	-0.289	0.000	0.000	0.000	0.000
59	A	62	PHE	0	-0.069	-0.044	6.576	0.016	0.016	0.000	0.000	0.000	0.000
60	A	63	ALA	0	0.038	0.006	11.650	-0.072	-0.072	0.000	0.000	0.000	0.000
61	A	64	LEU	0	-0.003	-0.020	13.307	0.023	0.023	0.000	0.000	0.000	0.000
62	A	65	TRP	0	-0.021	0.007	5.988	0.061	0.061	0.000	0.000	0.000	0.000
63	A	66	LEU	0	-0.006	0.003	7.040	0.091	0.091	0.000	0.000	0.000	0.000
64	A	67	ILE	0	-0.088	-0.055	10.379	0.130	0.130	0.000	0.000	0.000	0.000
65	A	68	ALA	0	-0.034	-0.011	13.249	0.076	0.076	0.000	0.000	0.000	0.000
66	A	69	ALA	0	-0.066	-0.017	9.688	0.091	0.091	0.000	0.000	0.000	0.000
67	A	70	GLN	0	-0.097	-0.088	3.743	1.214	1.299	0.000	-0.023	-0.061	0.000
68	A	71	GLN	0	-0.014	0.009	8.714	0.053	0.053	0.000	0.000	0.000	0.000
69	A	72	PRO	0	0.034	0.027	10.787	0.037	0.037	0.000	0.000	0.000	0.000
70	A	73	VAL	0	0.025	0.020	12.288	0.089	0.089	0.000	0.000	0.000	0.000
71	A	74	ALA	0	-0.008	-0.025	14.271	-0.073	-0.073	0.000	0.000	0.000	0.000
72	A	75	THR	0	-0.031	-0.033	15.103	0.005	0.005	0.000	0.000	0.000	0.000
73	A	76	ASP	-1	-0.794	-0.898	10.691	-0.792	-0.792	0.000	0.000	0.000	0.000
74	A	77	LEU	0	-0.006	-0.008	13.605	-0.057	-0.057	0.000	0.000	0.000	0.000
75	A	78	ARG	1	0.913	0.963	15.840	0.297	0.297	0.000	0.000	0.000	0.000
76	A	79	ARG	1	0.831	0.897	15.000	0.546	0.546	0.000	0.000	0.000	0.000
77	A	80	ILE	0	0.026	0.046	11.248	-0.043	-0.043	0.000	0.000	0.000	0.000
78	A	81	VAL	0	-0.014	-0.014	14.938	0.038	0.038	0.000	0.000	0.000	0.000
79	A	82	ALA	0	-0.023	-0.016	18.587	0.021	0.021	0.000	0.000	0.000	0.000
80	A	83	ALA	0	0.002	-0.009	15.446	0.021	0.021	0.000	0.000	0.000	0.000
81	A	84	ILE	0	0.021	0.007	17.047	0.013	0.013	0.000	0.000	0.000	0.000
82	A	85	LYS	1	0.885	0.941	19.295	0.289	0.289	0.000	0.000	0.000	0.000
83	A	86	ILE	0	0.039	0.019	20.314	0.021	0.021	0.000	0.000	0.000	0.000
84	A	87	ALA	0	0.032	0.015	18.993	0.016	0.016	0.000	0.000	0.000	0.000
85	A	88	SER	0	0.049	0.044	21.076	0.025	0.025	0.000	0.000	0.000	0.000
86	A	89	ASP	-1	-0.806	-0.903	24.388	-0.226	-0.226	0.000	0.000	0.000	0.000
87	A	90	ILE	0	-0.038	-0.039	21.051	0.013	0.013	0.000	0.000	0.000	0.000
88	A	91	GLU	-1	-0.758	-0.858	24.406	-0.175	-0.175	0.000	0.000	0.000	0.000
89	A	92	ARG	1	0.769	0.870	25.941	0.190	0.190	0.000	0.000	0.000	0.000
90	A	93	ILE	0	-0.026	-0.020	27.570	0.016	0.016	0.000	0.000	0.000	0.000
91	A	94	ALA	0	-0.004	-0.002	27.063	0.014	0.014	0.000	0.000	0.000	0.000
92	A	95	ASP	-1	-0.832	-0.907	29.194	-0.127	-0.127	0.000	0.000	0.000	0.000
93	A	96	PHE	0	-0.076	-0.058	31.567	0.018	0.018	0.000	0.000	0.000	0.000
94	A	97	ALA	0	0.036	0.031	31.982	0.012	0.012	0.000	0.000	0.000	0.000
95	A	98	VAL	0	0.045	0.035	31.956	0.015	0.015	0.000	0.000	0.000	0.000
96	A	99	ASN	0	-0.055	-0.041	34.591	0.017	0.017	0.000	0.000	0.000	0.000
97	A	100	ILE	0	-0.056	-0.021	37.154	0.010	0.010	0.000	0.000	0.000	0.000
98	A	101	ALA	0	0.020	0.016	36.804	0.007	0.007	0.000	0.000	0.000	0.000
99	A	102	LYS	1	0.939	0.973	37.223	0.111	0.111	0.000	0.000	0.000	0.000
100	A	103	ALA	0	-0.087	-0.048	40.792	0.007	0.007	0.000	0.000	0.000	0.000
101	A	104	CYS	0	0.007	0.023	41.774	0.006	0.006	0.000	0.000	0.000	0.000
102	A	105	ILE	0	-0.001	0.019	42.214	0.005	0.005	0.000	0.000	0.000	0.000
103	A	106	ARG	1	0.874	0.940	41.912	0.088	0.088	0.000	0.000	0.000	0.000
104	A	107	ILE	0	-0.041	-0.022	46.925	0.004	0.004	0.000	0.000	0.000	0.000
105	A	108	GLY	0	-0.024	0.000	48.132	0.003	0.003	0.000	0.000	0.000	0.000
106	A	109	GLY	0	0.037	0.006	48.699	-0.003	-0.003	0.000	0.000	0.000	0.000
107	A	110	GLN	0	-0.104	-0.046	51.052	0.001	0.001	0.000	0.000	0.000	0.000
108	A	111	PRO	0	-0.023	-0.030	52.425	0.000	0.000	0.000	0.000	0.000	0.000
109	A	112	PHE	0	0.065	0.056	47.026	0.002	0.002	0.000	0.000	0.000	0.000
110	A	113	VAL	0	-0.061	-0.022	52.602	0.002	0.002	0.000	0.000	0.000	0.000
111	A	114	MET	0	-0.056	-0.031	50.930	0.003	0.003	0.000	0.000	0.000	0.000
112	A	115	ASP	-1	-0.859	-0.936	51.349	-0.074	-0.074	0.000	0.000	0.000	0.000
113	A	116	ILE	0	-0.021	0.005	46.069	-0.001	-0.001	0.000	0.000	0.000	0.000
114	A	117	GLY	0	0.033	0.023	46.614	-0.005	-0.005	0.000	0.000	0.000	0.000
115	A	118	PRO	0	0.039	0.003	46.032	-0.005	-0.005	0.000	0.000	0.000	0.000
116	A	119	LEU	0	0.076	0.032	43.779	-0.004	-0.004	0.000	0.000	0.000	0.000
117	A	120	VAL	0	-0.029	-0.009	41.701	-0.006	-0.006	0.000	0.000	0.000	0.000
118	A	121	LEU	0	-0.049	-0.030	41.034	-0.007	-0.007	0.000	0.000	0.000	0.000
119	A	122	MET	0	0.021	0.033	40.875	-0.004	-0.004	0.000	0.000	0.000	0.000
120	A	123	TYR	0	-0.042	-0.052	34.691	-0.005	-0.005	0.000	0.000	0.000	0.000
121	A	124	ARG	1	0.911	0.950	36.575	0.114	0.114	0.000	0.000	0.000	0.000
122	A	125	LEU	0	0.009	0.037	35.932	-0.008	-0.008	0.000	0.000	0.000	0.000
123	A	126	ALA	0	0.086	0.032	35.322	-0.007	-0.007	0.000	0.000	0.000	0.000
124	A	127	THR	0	-0.049	-0.047	31.885	-0.010	-0.010	0.000	0.000	0.000	0.000
125	A	128	ASP	-1	-0.880	-0.938	31.197	-0.178	-0.178	0.000	0.000	0.000	0.000
126	A	129	MET	0	-0.049	0.018	31.100	-0.013	-0.013	0.000	0.000	0.000	0.000
127	A	130	VAL	0	0.016	0.018	27.223	-0.016	-0.016	0.000	0.000	0.000	0.000
128	A	131	SER	0	0.043	0.030	26.902	-0.016	-0.016	0.000	0.000	0.000	0.000
129	A	132	THR	0	-0.095	-0.061	26.306	-0.023	-0.023	0.000	0.000	0.000	0.000
130	A	133	ALA	0	0.046	0.019	26.613	-0.020	-0.020	0.000	0.000	0.000	0.000
131	A	134	ILE	0	0.014	0.005	21.660	-0.032	-0.032	0.000	0.000	0.000	0.000
132	A	135	ALA	0	-0.002	-0.010	21.960	-0.042	-0.042	0.000	0.000	0.000	0.000
133	A	136	ALA	0	-0.077	-0.054	22.664	-0.026	-0.026	0.000	0.000	0.000	0.000
134	A	137	TYR	0	0.035	0.011	15.676	-0.046	-0.046	0.000	0.000	0.000	0.000
135	A	138	ASP	-1	-0.902	-0.943	17.480	-0.635	-0.635	0.000	0.000	0.000	0.000
136	A	139	ARG	1	0.853	0.919	18.216	0.282	0.282	0.000	0.000	0.000	0.000
137	A	140	GLU	-1	-0.823	-0.887	17.266	-0.598	-0.598	0.000	0.000	0.000	0.000
138	A	141	ASP	-1	-0.865	-0.882	20.929	-0.239	-0.239	0.000	0.000	0.000	0.000
139	A	142	ALA	0	-0.005	-0.026	24.493	0.010	0.010	0.000	0.000	0.000	0.000
140	A	143	SER	0	-0.181	-0.147	26.640	0.025	0.025	0.000	0.000	0.000	0.000
141	A	144	LEU	0	0.039	0.022	26.516	0.011	0.011	0.000	0.000	0.000	0.000
142	A	145	ALA	0	0.051	0.025	29.554	0.011	0.011	0.000	0.000	0.000	0.000
143	A	146	ALA	0	0.010	-0.002	30.947	0.008	0.008	0.000	0.000	0.000	0.000
144	A	147	GLN	0	0.022	0.022	32.977	0.004	0.004	0.000	0.000	0.000	0.000
145	A	148	ILE	0	-0.025	-0.033	29.262	0.005	0.005	0.000	0.000	0.000	0.000
146	A	149	ALA	0	0.010	0.015	33.887	0.005	0.005	0.000	0.000	0.000	0.000
147	A	150	ASP	-1	-0.888	-0.959	36.594	-0.122	-0.122	0.000	0.000	0.000	0.000
148	A	151	MET	0	-0.143	-0.063	34.706	0.003	0.003	0.000	0.000	0.000	0.000
149	A	152	ASP	-1	-0.784	-0.912	37.283	-0.135	-0.135	0.000	0.000	0.000	0.000
150	A	153	HIS	0	0.012	0.027	38.896	0.008	0.008	0.000	0.000	0.000	0.000
151	A	154	ARG	1	0.809	0.901	40.939	0.109	0.109	0.000	0.000	0.000	0.000
152	A	155	VAL	0	0.034	0.005	38.305	0.004	0.004	0.000	0.000	0.000	0.000
153	A	156	ASP	-1	-0.870	-0.928	41.646	-0.102	-0.102	0.000	0.000	0.000	0.000
154	A	157	GLU	-1	-0.997	-1.003	44.281	-0.088	-0.088	0.000	0.000	0.000	0.000
155	A	158	GLN	0	-0.019	0.003	43.553	0.003	0.003	0.000	0.000	0.000	0.000
156	A	159	TYR	0	0.072	0.005	43.523	0.005	0.005	0.000	0.000	0.000	0.000
157	A	160	GLY	0	0.043	0.038	46.360	0.004	0.004	0.000	0.000	0.000	0.000
158	A	161	GLU	-1	-1.032	-1.010	49.247	-0.076	-0.076	0.000	0.000	0.000	0.000
159	A	162	MET	0	-0.098	-0.049	47.216	0.000	0.000	0.000	0.000	0.000	0.000
160	A	163	MET	0	-0.024	-0.023	48.558	0.004	0.004	0.000	0.000	0.000	0.000
161	A	164	ALA	0	0.019	0.018	52.030	0.004	0.004	0.000	0.000	0.000	0.000
162	A	165	SER	0	-0.046	-0.027	52.396	0.002	0.002	0.000	0.000	0.000	0.000
163	A	166	LEU	0	0.007	0.011	50.584	0.002	0.002	0.000	0.000	0.000	0.000
164	A	167	LEU	0	-0.064	-0.038	54.476	0.003	0.003	0.000	0.000	0.000	0.000
165	A	168	ALA	0	-0.003	0.016	56.768	0.002	0.002	0.000	0.000	0.000	0.000
166	A	169	VAL	0	-0.056	-0.027	56.898	0.003	0.003	0.000	0.000	0.000	0.000
167	A	170	ALA	0	0.030	0.021	59.919	0.000	0.000	0.000	0.000	0.000	0.000
168	A	171	LYS	1	0.920	0.927	59.280	0.052	0.052	0.000	0.000	0.000	0.000
169	A	172	THR	0	-0.012	-0.010	61.502	-0.001	-0.001	0.000	0.000	0.000	0.000
170	A	173	ASP	-1	-0.826	-0.922	60.941	-0.043	-0.043	0.000	0.000	0.000	0.000
171	A	174	ALA	0	0.026	0.027	59.673	-0.002	-0.002	0.000	0.000	0.000	0.000
172	A	175	ALA	0	0.036	0.018	57.310	-0.002	-0.002	0.000	0.000	0.000	0.000
173	A	176	THR	0	0.025	-0.009	56.020	-0.002	-0.002	0.000	0.000	0.000	0.000
174	A	177	LEU	0	-0.011	0.006	55.895	-0.002	-0.002	0.000	0.000	0.000	0.000
175	A	178	ALA	0	-0.031	0.007	53.543	-0.003	-0.003	0.000	0.000	0.000	0.000
176	A	179	GLN	0	0.014	0.009	51.212	-0.003	-0.003	0.000	0.000	0.000	0.000
177	A	180	MET	0	0.009	0.001	50.975	-0.003	-0.003	0.000	0.000	0.000	0.000
178	A	181	ASN	0	-0.064	-0.046	50.352	-0.003	-0.003	0.000	0.000	0.000	0.000
179	A	182	VAL	0	0.019	0.024	46.063	-0.003	-0.003	0.000	0.000	0.000	0.000
180	A	183	LEU	0	0.031	0.014	46.026	-0.004	-0.004	0.000	0.000	0.000	0.000
181	A	184	ALA	0	0.027	0.015	46.275	-0.004	-0.004	0.000	0.000	0.000	0.000
182	A	185	LEU	0	-0.073	-0.036	42.839	-0.004	-0.004	0.000	0.000	0.000	0.000
183	A	186	VAL	0	-0.009	-0.016	41.426	-0.005	-0.005	0.000	0.000	0.000	0.000
184	A	187	ALA	0	0.044	0.016	41.430	-0.006	-0.006	0.000	0.000	0.000	0.000
185	A	188	ARG	1	0.972	0.996	40.717	0.098	0.098	0.000	0.000	0.000	0.000
186	A	189	TYR	0	-0.036	-0.040	36.759	-0.001	-0.001	0.000	0.000	0.000	0.000
187	A	190	ILE	0	0.006	0.059	36.918	-0.009	-0.009	0.000	0.000	0.000	0.000
188	A	191	GLU	-1	-0.862	-0.938	37.416	-0.111	-0.111	0.000	0.000	0.000	0.000
189	A	192	ARG	1	0.824	0.926	35.590	0.111	0.111	0.000	0.000	0.000	0.000
190	A	193	THR	0	0.014	-0.044	32.152	-0.008	-0.008	0.000	0.000	0.000	0.000
191	A	194	ALA	0	0.017	0.019	32.586	-0.012	-0.012	0.000	0.000	0.000	0.000
192	A	195	ASP	-1	-0.903	-0.960	33.662	-0.155	-0.155	0.000	0.000	0.000	0.000
193	A	196	HIS	0	-0.007	0.011	28.811	-0.009	-0.009	0.000	0.000	0.000	0.000
194	A	197	ALA	0	-0.015	0.013	29.015	-0.017	-0.017	0.000	0.000	0.000	0.000
195	A	198	THR	0	0.040	0.011	29.304	-0.017	-0.017	0.000	0.000	0.000	0.000
196	A	199	ASN	0	-0.068	-0.050	28.443	0.002	0.002	0.000	0.000	0.000	0.000
197	A	200	ILE	0	-0.016	-0.019	24.106	-0.014	-0.014	0.000	0.000	0.000	0.000
198	A	201	ALA	0	-0.022	-0.011	25.631	-0.022	-0.022	0.000	0.000	0.000	0.000
199	A	202	GLU	-1	-0.782	-0.894	27.761	-0.198	-0.198	0.000	0.000	0.000	0.000
200	A	203	HIS	0	-0.047	-0.003	23.520	-0.009	-0.009	0.000	0.000	0.000	0.000
201	A	204	LEU	0	-0.034	0.015	21.686	-0.015	-0.015	0.000	0.000	0.000	0.000
202	A	205	VAL	0	-0.011	-0.013	24.132	-0.007	-0.007	0.000	0.000	0.000	0.000
203	A	206	TYR	0	-0.002	0.001	23.702	-0.002	-0.002	0.000	0.000	0.000	0.000
204	A	207	LEU	0	-0.076	-0.040	19.154	0.004	0.004	0.000	0.000	0.000	0.000
205	A	208	VAL	0	-0.032	-0.018	22.146	0.000	0.000	0.000	0.000	0.000	0.000
206	A	209	LYS	1	0.937	0.975	23.805	0.212	0.212	0.000	0.000	0.000	0.000
207	A	210	GLY	0	-0.043	0.012	26.290	0.020	0.020	0.000	0.000	0.000	0.000
208	A	211	LYS	1	0.846	0.890	27.582	0.149	0.149	0.000	0.000	0.000	0.000
209	A	212	HIS	0	-0.047	-0.047	30.207	0.000	0.000	0.000	0.000	0.000	0.000
210	A	213	TYR	0	-0.011	0.013	31.328	0.001	0.001	0.000	0.000	0.000	0.000
211	A	214	ASP	-1	-0.962	-0.984	32.850	-0.123	-0.123	0.000	0.000	0.000	0.000
212	A	215	PHE	0	-0.029	-0.006	36.298	-0.003	-0.003	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:4:THR)