FMO DATABASE

FMODB ID: 43MYN

Calculation Name: 1WNH-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1WNH

Chain ID: A

ChEMBL ID:

UniProt ID: P70202

Base Structure: X-ray

Registration Date: 2023-06-21

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	220
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2745234.447928
FMO2-HF: Nuclear repulsion	2655706.785826
FMO2-HF: Total energy	-89527.662102
FMO2-MP2: Total energy	-89786.528531

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:-2:ALA)

Summations of interaction energy for fragment #1(A:-2:ALA)

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.
-12.323	-10.865	7.186	-4.531	-4.113	-0.037

Interaction energy analysis for fragmet #1(A:-2:ALA)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.012 / q_NPA : 0.011

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	0	THR	0	-0.005	0.001	3.003	-1.711	0.677	0.058	-1.195	-1.251	0.004
4	A	1	MET	0	-0.002	0.003	5.491	0.660	0.660	0.000	0.000	0.000	0.000
5	A	2	GLU	-1	-0.792	-0.866	9.230	-1.009	-1.009	0.000	0.000	0.000	0.000
6	A	3	ILE	0	-0.045	-0.024	11.208	0.087	0.087	0.000	0.000	0.000	0.000
7	A	4	PRO	0	0.002	-0.012	14.161	0.032	0.032	0.000	0.000	0.000	0.000
8	A	5	PRO	0	0.060	0.036	16.575	-0.008	-0.008	0.000	0.000	0.000	0.000
9	A	6	THR	0	0.004	0.000	17.656	0.008	0.008	0.000	0.000	0.000	0.000
10	A	7	HIS	0	0.010	0.020	17.510	0.022	0.022	0.000	0.000	0.000	0.000
11	A	8	TYR	0	0.056	0.005	19.296	-0.007	-0.007	0.000	0.000	0.000	0.000
12	A	9	ALA	0	0.006	0.003	16.021	0.019	0.019	0.000	0.000	0.000	0.000
13	A	10	ALA	0	0.033	0.022	15.557	-0.013	-0.013	0.000	0.000	0.000	0.000
14	A	11	SER	0	-0.035	-0.015	16.488	0.040	0.040	0.000	0.000	0.000	0.000
15	A	12	ARG	1	0.890	0.935	19.219	0.285	0.285	0.000	0.000	0.000	0.000
16	A	13	ALA	0	0.022	0.021	14.707	0.028	0.028	0.000	0.000	0.000	0.000
17	A	14	ALA	0	0.061	0.020	16.843	0.032	0.032	0.000	0.000	0.000	0.000
18	A	15	SER	0	-0.015	-0.003	18.095	0.040	0.040	0.000	0.000	0.000	0.000
19	A	16	VAL	0	-0.028	-0.003	18.126	0.029	0.029	0.000	0.000	0.000	0.000
20	A	17	ALA	0	0.027	0.004	16.554	0.030	0.030	0.000	0.000	0.000	0.000
21	A	18	GLU	-1	-0.820	-0.909	18.565	-0.098	-0.098	0.000	0.000	0.000	0.000
22	A	19	ASN	0	-0.041	-0.018	22.026	0.029	0.029	0.000	0.000	0.000	0.000
23	A	20	CYS	0	-0.035	-0.002	19.293	0.026	0.026	0.000	0.000	0.000	0.000
24	A	21	ILE	0	0.027	0.022	19.293	0.019	0.019	0.000	0.000	0.000	0.000
25	A	22	ASN	0	-0.033	-0.027	22.777	0.023	0.023	0.000	0.000	0.000	0.000
26	A	23	TYR	0	-0.018	0.003	25.335	0.010	0.010	0.000	0.000	0.000	0.000
27	A	24	GLN	0	-0.029	-0.024	20.673	0.018	0.018	0.000	0.000	0.000	0.000
28	A	25	GLN	0	-0.020	-0.015	24.646	0.007	0.007	0.000	0.000	0.000	0.000
29	A	26	GLY	0	0.010	0.014	27.239	0.000	0.000	0.000	0.000	0.000	0.000
30	A	27	THR	0	-0.077	-0.080	29.864	0.004	0.004	0.000	0.000	0.000	0.000
31	A	28	PRO	0	-0.024	-0.009	33.565	-0.005	-0.005	0.000	0.000	0.000	0.000
32	A	29	HIS	1	0.797	0.882	36.176	0.012	0.012	0.000	0.000	0.000	0.000
33	A	30	LYS	1	0.856	0.941	28.802	0.004	0.004	0.000	0.000	0.000	0.000
34	A	31	LEU	0	-0.006	-0.005	30.065	0.000	0.000	0.000	0.000	0.000	0.000
35	A	32	PHE	0	-0.015	-0.009	25.602	0.002	0.002	0.000	0.000	0.000	0.000
36	A	33	LEU	0	-0.022	0.008	26.590	-0.004	-0.004	0.000	0.000	0.000	0.000
37	A	34	VAL	0	-0.001	-0.011	21.334	0.003	0.003	0.000	0.000	0.000	0.000
38	A	35	GLN	0	-0.054	-0.023	23.887	-0.002	-0.002	0.000	0.000	0.000	0.000
39	A	36	THR	0	-0.038	-0.036	21.942	-0.004	-0.004	0.000	0.000	0.000	0.000
40	A	37	VAL	0	0.005	0.008	16.974	0.004	0.004	0.000	0.000	0.000	0.000
41	A	38	GLN	0	-0.072	-0.056	17.428	-0.010	-0.010	0.000	0.000	0.000	0.000
42	A	39	GLN	0	-0.067	-0.066	9.787	0.107	0.107	0.000	0.000	0.000	0.000
43	A	40	ALA	0	0.012	0.007	12.142	0.039	0.039	0.000	0.000	0.000	0.000
44	A	41	SER	0	0.017	-0.008	7.412	-0.013	-0.013	0.000	0.000	0.000	0.000
45	A	42	LYS	1	0.799	0.920	9.079	0.856	0.856	0.000	0.000	0.000	0.000
46	A	43	GLU	-1	-0.856	-0.928	1.963	-11.590	-12.577	7.129	-3.335	-2.807	-0.041
47	A	44	ASP	-1	-0.915	-0.950	6.292	-0.358	-0.358	0.000	0.000	0.000	0.000
48	A	45	ILE	0	0.007	0.005	5.478	-0.258	-0.258	0.000	0.000	0.000	0.000
49	A	46	PRO	0	0.041	0.005	7.290	0.240	0.240	0.000	0.000	0.000	0.000
50	A	47	GLY	0	-0.032	-0.013	10.301	0.093	0.093	0.000	0.000	0.000	0.000
51	A	48	ARG	1	0.783	0.859	10.101	0.083	0.083	0.000	0.000	0.000	0.000
52	A	49	GLY	0	0.016	0.014	11.269	0.057	0.057	0.000	0.000	0.000	0.000
53	A	50	HIS	0	-0.088	-0.058	9.773	-0.167	-0.167	0.000	0.000	0.000	0.000
54	A	51	LYS	1	0.856	0.916	4.788	0.831	0.888	-0.001	-0.001	-0.055	0.000
55	A	52	TYR	0	-0.053	-0.062	8.288	-0.354	-0.354	0.000	0.000	0.000	0.000
56	A	53	HIS	0	-0.066	-0.036	6.982	0.231	0.231	0.000	0.000	0.000	0.000
57	A	54	LEU	0	0.001	-0.013	9.101	-0.024	-0.024	0.000	0.000	0.000	0.000
58	A	55	LYS	1	0.934	0.976	11.486	0.249	0.249	0.000	0.000	0.000	0.000
59	A	56	PHE	0	0.044	0.012	14.978	-0.026	-0.026	0.000	0.000	0.000	0.000
60	A	57	SER	0	0.041	0.041	18.590	0.017	0.017	0.000	0.000	0.000	0.000
61	A	58	VAL	0	-0.034	-0.018	21.709	-0.012	-0.012	0.000	0.000	0.000	0.000
62	A	59	GLU	-1	-0.865	-0.929	24.270	-0.069	-0.069	0.000	0.000	0.000	0.000
63	A	60	GLU	-1	-0.752	-0.871	27.989	-0.038	-0.038	0.000	0.000	0.000	0.000
64	A	61	ILE	0	-0.001	-0.021	30.180	0.002	0.002	0.000	0.000	0.000	0.000
65	A	62	ILE	0	-0.090	-0.022	32.863	0.001	0.001	0.000	0.000	0.000	0.000
66	A	63	GLN	0	-0.003	-0.024	34.974	-0.001	-0.001	0.000	0.000	0.000	0.000
67	A	64	LYS	1	0.812	0.911	34.071	0.038	0.038	0.000	0.000	0.000	0.000
68	A	65	GLN	0	-0.056	-0.032	34.313	0.001	0.001	0.000	0.000	0.000	0.000
69	A	66	VAL	0	-0.010	0.009	28.303	0.001	0.001	0.000	0.000	0.000	0.000
70	A	67	THR	0	0.004	0.001	26.256	-0.005	-0.005	0.000	0.000	0.000	0.000
71	A	68	VAL	0	-0.010	0.000	23.563	0.006	0.006	0.000	0.000	0.000	0.000
72	A	69	ASN	0	0.012	-0.002	19.483	-0.030	-0.030	0.000	0.000	0.000	0.000
73	A	70	CYS	0	-0.029	-0.001	18.353	0.034	0.034	0.000	0.000	0.000	0.000
74	A	71	THR	0	-0.030	-0.008	12.045	-0.036	-0.036	0.000	0.000	0.000	0.000
75	A	72	ALA	0	-0.009	-0.011	13.107	0.063	0.063	0.000	0.000	0.000	0.000
76	A	73	GLU	-1	-0.815	-0.887	6.866	-0.165	-0.165	0.000	0.000	0.000	0.000
77	A	74	VAL	0	-0.011	-0.003	11.033	0.106	0.106	0.000	0.000	0.000	0.000
78	A	75	LEU	0	-0.030	-0.006	9.649	-0.151	-0.151	0.000	0.000	0.000	0.000
79	A	76	TYR	0	0.039	0.018	11.975	0.095	0.095	0.000	0.000	0.000	0.000
80	A	77	PRO	0	0.019	0.010	13.642	-0.060	-0.060	0.000	0.000	0.000	0.000
81	A	78	GLN	0	0.024	0.014	15.592	-0.002	-0.002	0.000	0.000	0.000	0.000
82	A	79	MET	0	0.029	0.011	16.740	0.040	0.040	0.000	0.000	0.000	0.000
83	A	80	GLY	0	-0.001	-0.005	19.662	0.010	0.010	0.000	0.000	0.000	0.000
84	A	81	GLN	0	-0.060	-0.019	19.033	0.037	0.037	0.000	0.000	0.000	0.000
85	A	82	GLY	0	-0.023	-0.010	21.687	-0.010	-0.010	0.000	0.000	0.000	0.000
86	A	83	SER	0	-0.047	-0.018	19.222	0.011	0.011	0.000	0.000	0.000	0.000
87	A	84	ALA	0	0.052	0.029	20.190	-0.019	-0.019	0.000	0.000	0.000	0.000
88	A	85	PRO	0	-0.005	-0.005	16.356	0.003	0.003	0.000	0.000	0.000	0.000
89	A	86	GLU	-1	-0.847	-0.874	13.774	0.052	0.052	0.000	0.000	0.000	0.000
90	A	87	VAL	0	-0.013	-0.024	14.251	-0.055	-0.055	0.000	0.000	0.000	0.000
91	A	88	ASN	0	-0.021	0.002	12.568	0.067	0.067	0.000	0.000	0.000	0.000
92	A	89	PHE	0	0.015	-0.014	14.265	-0.054	-0.054	0.000	0.000	0.000	0.000
93	A	90	THR	0	0.008	0.011	15.433	0.044	0.044	0.000	0.000	0.000	0.000
94	A	91	PHE	0	0.014	-0.006	17.485	-0.032	-0.032	0.000	0.000	0.000	0.000
95	A	92	GLU	-1	-0.916	-0.944	19.441	-0.015	-0.015	0.000	0.000	0.000	0.000
96	A	93	GLY	0	0.015	0.000	20.386	0.014	0.014	0.000	0.000	0.000	0.000
97	A	94	GLU	-1	-0.952	-0.976	24.109	0.047	0.047	0.000	0.000	0.000	0.000
98	A	95	ILE	0	-0.006	0.001	24.734	-0.009	-0.009	0.000	0.000	0.000	0.000
99	A	96	GLY	0	0.034	0.009	28.060	-0.006	-0.006	0.000	0.000	0.000	0.000
100	A	97	LYS	1	0.906	0.944	31.691	-0.010	-0.010	0.000	0.000	0.000	0.000
101	A	98	ASN	0	0.091	0.061	31.620	-0.008	-0.008	0.000	0.000	0.000	0.000
102	A	99	PRO	0	0.018	0.027	34.491	0.002	0.002	0.000	0.000	0.000	0.000
103	A	100	ASP	-1	-0.856	-0.947	36.983	0.011	0.011	0.000	0.000	0.000	0.000
104	A	101	GLU	-1	-0.941	-0.957	39.316	0.002	0.002	0.000	0.000	0.000	0.000
105	A	102	GLU	-1	-0.852	-0.925	40.443	-0.016	-0.016	0.000	0.000	0.000	0.000
106	A	103	ASP	-1	-0.750	-0.849	36.792	-0.011	-0.011	0.000	0.000	0.000	0.000
107	A	104	ASN	0	-0.015	-0.028	40.433	0.001	0.001	0.000	0.000	0.000	0.000
108	A	105	THR	0	-0.037	-0.017	43.259	0.000	0.000	0.000	0.000	0.000	0.000
109	A	106	PHE	0	-0.027	-0.022	40.110	-0.001	-0.001	0.000	0.000	0.000	0.000
110	A	107	TYR	0	-0.014	-0.023	42.250	0.000	0.000	0.000	0.000	0.000	0.000
111	A	108	GLN	0	0.032	0.002	44.094	-0.001	-0.001	0.000	0.000	0.000	0.000
112	A	109	SER	0	-0.019	0.006	47.289	0.000	0.000	0.000	0.000	0.000	0.000
113	A	110	LEU	0	-0.038	-0.029	43.438	-0.001	-0.001	0.000	0.000	0.000	0.000
114	A	111	MET	0	-0.012	0.008	46.567	0.000	0.000	0.000	0.000	0.000	0.000
115	A	112	SER	0	-0.042	-0.027	48.968	0.001	0.001	0.000	0.000	0.000	0.000
116	A	113	LEU	0	-0.094	-0.024	48.738	-0.001	-0.001	0.000	0.000	0.000	0.000
117	A	114	LYS	1	0.939	0.972	52.482	0.007	0.007	0.000	0.000	0.000	0.000
118	A	115	ARG	1	0.934	0.960	54.639	0.013	0.013	0.000	0.000	0.000	0.000
119	A	116	PRO	0	0.038	0.017	49.902	0.000	0.000	0.000	0.000	0.000	0.000
120	A	117	LEU	0	0.023	0.016	45.202	-0.001	-0.001	0.000	0.000	0.000	0.000
121	A	118	GLU	-1	-0.868	-0.926	48.029	-0.019	-0.019	0.000	0.000	0.000	0.000
122	A	119	ALA	0	-0.061	-0.024	46.119	0.000	0.000	0.000	0.000	0.000	0.000
123	A	120	GLN	0	0.013	-0.009	45.501	0.001	0.001	0.000	0.000	0.000	0.000
124	A	121	ASP	-1	-0.898	-0.925	44.083	-0.040	-0.040	0.000	0.000	0.000	0.000
125	A	122	ILE	0	-0.012	0.033	40.919	0.001	0.001	0.000	0.000	0.000	0.000
126	A	123	PRO	0	0.027	-0.022	39.076	-0.002	-0.002	0.000	0.000	0.000	0.000
127	A	124	ASP	-1	-0.759	-0.863	42.235	-0.042	-0.042	0.000	0.000	0.000	0.000
128	A	125	ASN	0	-0.054	-0.038	43.873	-0.004	-0.004	0.000	0.000	0.000	0.000
129	A	126	PHE	0	-0.052	-0.034	44.623	-0.002	-0.002	0.000	0.000	0.000	0.000
130	A	127	GLY	0	0.024	0.029	42.096	-0.001	-0.001	0.000	0.000	0.000	0.000
131	A	128	ASN	0	-0.096	-0.055	42.718	0.001	0.001	0.000	0.000	0.000	0.000
132	A	129	VAL	0	0.011	-0.008	41.063	0.000	0.000	0.000	0.000	0.000	0.000
133	A	130	SER	0	-0.019	-0.001	44.567	0.000	0.000	0.000	0.000	0.000	0.000
134	A	131	PRO	0	0.058	0.007	45.344	0.000	0.000	0.000	0.000	0.000	0.000
135	A	132	GLN	0	0.037	0.010	45.164	-0.001	-0.001	0.000	0.000	0.000	0.000
136	A	133	MET	0	0.017	0.016	44.147	0.002	0.002	0.000	0.000	0.000	0.000
137	A	134	LYS	1	0.895	0.962	38.916	0.040	0.040	0.000	0.000	0.000	0.000
138	A	135	PRO	0	0.042	0.029	39.419	-0.002	-0.002	0.000	0.000	0.000	0.000
139	A	136	VAL	0	0.025	0.020	39.019	0.000	0.000	0.000	0.000	0.000	0.000
140	A	137	GLN	0	0.038	0.028	37.093	0.001	0.001	0.000	0.000	0.000	0.000
141	A	138	HIS	0	0.001	-0.015	35.328	-0.002	-0.002	0.000	0.000	0.000	0.000
142	A	139	LEU	0	0.047	0.034	34.235	-0.002	-0.002	0.000	0.000	0.000	0.000
143	A	140	ALA	0	0.012	0.008	34.462	0.000	0.000	0.000	0.000	0.000	0.000
144	A	141	TRP	0	0.027	-0.007	31.226	-0.001	-0.001	0.000	0.000	0.000	0.000
145	A	142	VAL	0	0.003	0.017	30.053	-0.005	-0.005	0.000	0.000	0.000	0.000
146	A	143	ALA	0	-0.021	-0.013	29.491	-0.001	-0.001	0.000	0.000	0.000	0.000
147	A	144	CYS	0	-0.053	-0.034	30.106	-0.004	-0.004	0.000	0.000	0.000	0.000
148	A	145	GLY	0	0.069	0.052	26.812	-0.009	-0.009	0.000	0.000	0.000	0.000
149	A	146	TYR	0	-0.046	-0.029	25.126	-0.007	-0.007	0.000	0.000	0.000	0.000
150	A	147	VAL	0	-0.013	-0.009	25.907	-0.005	-0.005	0.000	0.000	0.000	0.000
151	A	148	MET	0	0.004	0.002	25.873	-0.009	-0.009	0.000	0.000	0.000	0.000
152	A	149	TRP	0	-0.028	-0.005	19.061	-0.005	-0.005	0.000	0.000	0.000	0.000
153	A	150	GLN	0	-0.024	-0.019	21.845	-0.005	-0.005	0.000	0.000	0.000	0.000
154	A	151	ASN	0	-0.029	-0.027	23.369	-0.001	-0.001	0.000	0.000	0.000	0.000
155	A	152	SER	0	-0.027	-0.022	20.976	-0.009	-0.009	0.000	0.000	0.000	0.000
156	A	153	THR	0	0.000	-0.006	19.572	-0.010	-0.010	0.000	0.000	0.000	0.000
157	A	154	GLU	-1	-0.750	-0.837	14.847	-0.542	-0.542	0.000	0.000	0.000	0.000
158	A	155	ASP	-1	-0.902	-0.943	18.928	-0.258	-0.258	0.000	0.000	0.000	0.000
159	A	156	THR	0	-0.069	-0.011	22.261	0.021	0.021	0.000	0.000	0.000	0.000
160	A	157	TRP	0	-0.024	-0.044	22.636	-0.029	-0.029	0.000	0.000	0.000	0.000
161	A	158	TYR	0	-0.030	-0.011	24.814	0.017	0.017	0.000	0.000	0.000	0.000
162	A	159	LYS	1	0.938	0.977	25.710	0.133	0.133	0.000	0.000	0.000	0.000
163	A	160	MET	0	0.027	0.028	29.380	0.003	0.003	0.000	0.000	0.000	0.000
164	A	161	LEU	0	-0.035	-0.008	32.198	0.000	0.000	0.000	0.000	0.000	0.000
165	A	162	LYS	1	0.803	0.868	35.396	0.052	0.052	0.000	0.000	0.000	0.000
166	A	163	ILE	0	0.010	0.012	37.944	-0.001	-0.001	0.000	0.000	0.000	0.000
167	A	164	GLN	0	0.003	-0.002	39.939	-0.001	-0.001	0.000	0.000	0.000	0.000
168	A	165	THR	0	0.034	-0.004	42.364	0.002	0.002	0.000	0.000	0.000	0.000
169	A	166	VAL	0	-0.041	-0.011	41.973	-0.001	-0.001	0.000	0.000	0.000	0.000
170	A	167	LYS	1	0.882	0.929	43.730	0.023	0.023	0.000	0.000	0.000	0.000
171	A	168	GLN	0	0.021	0.015	44.957	-0.001	-0.001	0.000	0.000	0.000	0.000
172	A	169	VAL	0	-0.017	-0.016	44.448	0.000	0.000	0.000	0.000	0.000	0.000
173	A	170	GLN	0	-0.057	-0.040	46.841	0.002	0.002	0.000	0.000	0.000	0.000
174	A	171	ARG	1	0.813	0.903	40.853	-0.004	-0.004	0.000	0.000	0.000	0.000
175	A	172	ASN	0	-0.009	-0.004	47.470	-0.001	-0.001	0.000	0.000	0.000	0.000
176	A	173	ASP	-1	-0.818	-0.903	44.002	0.009	0.009	0.000	0.000	0.000	0.000
177	A	174	ASP	-1	-0.860	-0.918	44.282	0.011	0.011	0.000	0.000	0.000	0.000
178	A	175	PHE	0	-0.075	-0.033	37.459	-0.001	-0.001	0.000	0.000	0.000	0.000
179	A	176	ILE	0	0.008	0.016	41.209	-0.002	-0.002	0.000	0.000	0.000	0.000
180	A	177	GLU	-1	-0.748	-0.867	40.724	-0.005	-0.005	0.000	0.000	0.000	0.000
181	A	178	LEU	0	-0.039	-0.020	39.844	-0.001	-0.001	0.000	0.000	0.000	0.000
182	A	179	ASP	-1	-0.871	-0.905	39.905	-0.025	-0.025	0.000	0.000	0.000	0.000
183	A	180	TYR	0	0.000	-0.033	37.878	0.000	0.000	0.000	0.000	0.000	0.000
184	A	181	THR	0	-0.002	0.004	39.076	-0.001	-0.001	0.000	0.000	0.000	0.000
185	A	182	ILE	0	-0.026	-0.028	33.488	0.001	0.001	0.000	0.000	0.000	0.000
186	A	183	LEU	0	-0.028	-0.004	36.619	0.000	0.000	0.000	0.000	0.000	0.000
187	A	184	LEU	0	0.023	0.014	29.898	-0.001	-0.001	0.000	0.000	0.000	0.000
188	A	185	HIS	0	-0.022	-0.034	31.905	0.004	0.004	0.000	0.000	0.000	0.000
189	A	186	ASP	-1	-0.740	-0.874	27.337	-0.163	-0.163	0.000	0.000	0.000	0.000
190	A	187	ILE	0	-0.015	-0.022	27.098	0.002	0.002	0.000	0.000	0.000	0.000
191	A	188	ALA	0	-0.059	-0.018	25.388	-0.005	-0.005	0.000	0.000	0.000	0.000
192	A	189	SER	0	-0.037	-0.046	27.425	-0.003	-0.003	0.000	0.000	0.000	0.000
193	A	190	GLN	0	-0.064	-0.020	30.142	0.017	0.017	0.000	0.000	0.000	0.000
194	A	191	GLU	-1	-0.877	-0.900	31.565	-0.104	-0.104	0.000	0.000	0.000	0.000
195	A	192	ILE	0	0.013	-0.006	33.289	-0.001	-0.001	0.000	0.000	0.000	0.000
196	A	193	ILE	0	-0.035	-0.015	31.117	0.003	0.003	0.000	0.000	0.000	0.000
197	A	194	PRO	0	0.013	0.008	34.627	0.001	0.001	0.000	0.000	0.000	0.000
198	A	195	TRP	0	-0.003	-0.014	29.819	-0.004	-0.004	0.000	0.000	0.000	0.000
199	A	196	GLN	0	-0.031	-0.022	35.856	0.001	0.001	0.000	0.000	0.000	0.000
200	A	197	MET	0	-0.026	-0.009	33.901	-0.002	-0.002	0.000	0.000	0.000	0.000
201	A	198	GLN	0	-0.009	0.017	36.070	-0.001	-0.001	0.000	0.000	0.000	0.000
202	A	199	VAL	0	-0.008	-0.027	34.976	0.001	0.001	0.000	0.000	0.000	0.000
203	A	200	LEU	0	-0.020	-0.004	36.130	0.001	0.001	0.000	0.000	0.000	0.000
204	A	201	TRP	0	0.015	-0.020	35.223	-0.001	-0.001	0.000	0.000	0.000	0.000
205	A	202	HIS	0	0.081	0.037	37.141	0.002	0.002	0.000	0.000	0.000	0.000
206	A	203	PRO	0	-0.015	0.000	37.022	0.001	0.001	0.000	0.000	0.000	0.000
207	A	204	GLN	0	-0.031	0.000	36.751	0.002	0.002	0.000	0.000	0.000	0.000
208	A	205	TYR	0	-0.045	-0.029	34.151	0.003	0.003	0.000	0.000	0.000	0.000
209	A	206	GLY	0	0.052	0.046	32.635	0.002	0.002	0.000	0.000	0.000	0.000
210	A	207	THR	0	-0.012	-0.024	31.497	-0.001	-0.001	0.000	0.000	0.000	0.000
211	A	208	LYS	1	0.966	0.985	31.276	-0.007	-0.007	0.000	0.000	0.000	0.000
212	A	209	VAL	0	0.016	0.016	30.728	-0.001	-0.001	0.000	0.000	0.000	0.000
213	A	210	LYS	1	0.757	0.883	32.157	0.006	0.006	0.000	0.000	0.000	0.000
214	A	211	HIS	0	-0.002	-0.018	34.241	0.004	0.004	0.000	0.000	0.000	0.000
215	A	212	ASN	0	0.040	0.016	30.323	-0.007	-0.007	0.000	0.000	0.000	0.000
216	A	213	SER	0	0.004	0.016	33.415	0.002	0.002	0.000	0.000	0.000	0.000
217	A	214	ARG	1	0.991	1.012	30.455	0.086	0.086	0.000	0.000	0.000	0.000
218	A	215	LEU	0	-0.022	-0.010	34.780	0.004	0.004	0.000	0.000	0.000	0.000
219	A	216	PRO	0	-0.001	-0.006	38.025	-0.005	-0.005	0.000	0.000	0.000	0.000
220	A	217	LYS	1	0.903	0.956	36.900	0.077	0.077	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:-2:ALA)