FMO DATABASE

FMODB ID: K31V3

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

Total energy (hartree)

FMO2-HF: Electronic energy	-2743930.833933
FMO2-HF: Nuclear repulsion	2654404.236501
FMO2-HF: Total energy	-89526.597431
FMO2-MP2: Total energy	-89785.554645

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.
-10.206	-5.024	0.672	-3.032	-2.821	-0.02

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 : 0.034 / q_NPA : 0.024

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	0.024	0.014	2.946	-1.440	0.858	0.059	-1.143	-1.214	0.004
4	A	1	MET	0	-0.034	-0.016	5.451	0.631	0.631	0.000	0.000	0.000	0.000
5	A	2	GLU	-1	-0.847	-0.927	9.191	-0.909	-0.909	0.000	0.000	0.000	0.000
6	A	3	ILE	0	-0.059	-0.029	11.180	0.077	0.077	0.000	0.000	0.000	0.000
7	A	4	PRO	0	-0.006	-0.013	14.129	0.035	0.035	0.000	0.000	0.000	0.000
8	A	5	PRO	0	0.076	0.039	16.570	-0.008	-0.008	0.000	0.000	0.000	0.000
9	A	6	THR	0	-0.002	-0.003	17.634	0.010	0.010	0.000	0.000	0.000	0.000
10	A	7	HIS	0	0.015	0.024	17.467	0.020	0.020	0.000	0.000	0.000	0.000
11	A	8	TYR	0	0.048	0.000	19.264	-0.004	-0.004	0.000	0.000	0.000	0.000
12	A	9	ALA	0	0.007	0.002	15.963	0.020	0.020	0.000	0.000	0.000	0.000
13	A	10	ALA	0	0.036	0.024	15.525	-0.010	-0.010	0.000	0.000	0.000	0.000
14	A	11	SER	0	-0.041	-0.014	16.459	0.041	0.041	0.000	0.000	0.000	0.000
15	A	12	ARG	1	0.896	0.942	19.287	0.269	0.269	0.000	0.000	0.000	0.000
16	A	13	ALA	0	0.035	0.030	14.702	0.027	0.027	0.000	0.000	0.000	0.000
17	A	14	ALA	0	0.054	0.013	16.817	0.034	0.034	0.000	0.000	0.000	0.000
18	A	15	SER	0	-0.034	-0.009	18.077	0.038	0.038	0.000	0.000	0.000	0.000
19	A	16	VAL	0	-0.021	0.002	18.049	0.028	0.028	0.000	0.000	0.000	0.000
20	A	17	ALA	0	0.024	0.000	16.555	0.029	0.029	0.000	0.000	0.000	0.000
21	A	18	GLU	-1	-0.863	-0.929	18.554	-0.073	-0.073	0.000	0.000	0.000	0.000
22	A	19	ASN	0	-0.027	-0.010	22.017	0.025	0.025	0.000	0.000	0.000	0.000
23	A	20	CYS	0	-0.049	-0.016	20.010	0.022	0.022	0.000	0.000	0.000	0.000
24	A	21	ILE	0	0.038	0.025	19.476	0.018	0.018	0.000	0.000	0.000	0.000
25	A	22	ASN	0	0.017	-0.004	22.778	0.021	0.021	0.000	0.000	0.000	0.000
26	A	23	TYR	0	-0.037	-0.005	25.311	0.008	0.008	0.000	0.000	0.000	0.000
27	A	24	GLN	0	-0.035	-0.028	21.011	0.014	0.014	0.000	0.000	0.000	0.000
28	A	25	GLN	0	-0.032	-0.017	24.514	0.007	0.007	0.000	0.000	0.000	0.000
29	A	26	GLY	0	-0.002	0.009	27.247	-0.001	-0.001	0.000	0.000	0.000	0.000
30	A	27	THR	0	-0.047	-0.041	29.867	0.004	0.004	0.000	0.000	0.000	0.000
31	A	28	PRO	0	-0.034	-0.019	33.569	-0.005	-0.005	0.000	0.000	0.000	0.000
32	A	29	HIS	1	0.837	0.902	36.159	0.003	0.003	0.000	0.000	0.000	0.000
33	A	30	LYS	1	0.924	0.986	28.905	-0.012	-0.012	0.000	0.000	0.000	0.000
34	A	31	LEU	0	-0.021	-0.011	30.058	0.000	0.000	0.000	0.000	0.000	0.000
35	A	32	PHE	0	-0.010	-0.009	25.595	0.002	0.002	0.000	0.000	0.000	0.000
36	A	33	LEU	0	-0.026	0.007	26.566	-0.004	-0.004	0.000	0.000	0.000	0.000
37	A	34	VAL	0	-0.009	-0.016	21.417	0.003	0.003	0.000	0.000	0.000	0.000
38	A	35	GLN	0	-0.037	-0.003	23.882	-0.002	-0.002	0.000	0.000	0.000	0.000
39	A	36	THR	0	-0.031	-0.035	21.874	-0.004	-0.004	0.000	0.000	0.000	0.000
40	A	37	VAL	0	0.006	0.008	16.892	0.006	0.006	0.000	0.000	0.000	0.000
41	A	38	GLN	0	-0.080	-0.060	17.403	-0.008	-0.008	0.000	0.000	0.000	0.000
42	A	39	GLN	0	-0.039	-0.035	9.427	0.109	0.109	0.000	0.000	0.000	0.000
43	A	40	ALA	0	0.007	0.002	12.113	0.044	0.044	0.000	0.000	0.000	0.000
44	A	41	SER	0	0.009	0.024	6.845	0.032	0.032	0.000	0.000	0.000	0.000
45	A	42	LYS	1	0.947	0.982	9.041	0.865	0.865	0.000	0.000	0.000	0.000
46	A	43	GLU	-1	-0.893	-0.964	2.633	-9.263	-6.379	0.613	-1.889	-1.607	-0.024
47	A	44	ASP	-1	-0.943	-0.954	6.352	-0.367	-0.367	0.000	0.000	0.000	0.000
48	A	45	ILE	0	0.019	0.009	5.376	-0.197	-0.197	0.000	0.000	0.000	0.000
49	A	46	PRO	0	0.049	0.010	7.161	0.240	0.240	0.000	0.000	0.000	0.000
50	A	47	GLY	0	-0.031	-0.017	10.265	0.097	0.097	0.000	0.000	0.000	0.000
51	A	48	ARG	1	0.820	0.909	10.097	0.038	0.038	0.000	0.000	0.000	0.000
52	A	49	GLY	0	0.029	0.019	11.265	0.060	0.060	0.000	0.000	0.000	0.000
53	A	50	HIS	0	-0.101	-0.046	9.813	-0.168	-0.168	0.000	0.000	0.000	0.000
54	A	51	LYS	1	0.916	0.958	5.651	-0.162	-0.162	0.000	0.000	0.000	0.000
55	A	52	TYR	0	-0.066	-0.054	8.322	-0.350	-0.350	0.000	0.000	0.000	0.000
56	A	53	HIS	0	-0.060	-0.021	7.001	0.201	0.201	0.000	0.000	0.000	0.000
57	A	54	LEU	0	0.005	-0.009	9.088	-0.041	-0.041	0.000	0.000	0.000	0.000
58	A	55	LYS	1	0.949	0.989	12.111	0.181	0.181	0.000	0.000	0.000	0.000
59	A	56	PHE	0	0.034	0.007	14.980	-0.032	-0.032	0.000	0.000	0.000	0.000
60	A	57	SER	0	0.057	0.056	18.589	0.018	0.018	0.000	0.000	0.000	0.000
61	A	58	VAL	0	-0.030	-0.012	21.895	-0.013	-0.013	0.000	0.000	0.000	0.000
62	A	59	GLU	-1	-0.919	-0.967	24.271	-0.054	-0.054	0.000	0.000	0.000	0.000
63	A	60	GLU	-1	-0.753	-0.874	27.991	-0.024	-0.024	0.000	0.000	0.000	0.000
64	A	61	ILE	0	0.000	-0.024	30.184	0.001	0.001	0.000	0.000	0.000	0.000
65	A	62	ILE	0	-0.109	-0.031	32.863	0.000	0.000	0.000	0.000	0.000	0.000
66	A	63	GLN	0	-0.021	-0.033	34.976	-0.001	-0.001	0.000	0.000	0.000	0.000
67	A	64	LYS	1	0.872	0.944	34.102	0.029	0.029	0.000	0.000	0.000	0.000
68	A	65	GLN	0	-0.058	-0.027	34.334	0.001	0.001	0.000	0.000	0.000	0.000
69	A	66	VAL	0	0.001	0.019	28.266	0.001	0.001	0.000	0.000	0.000	0.000
70	A	67	THR	0	-0.013	-0.011	26.280	-0.007	-0.007	0.000	0.000	0.000	0.000
71	A	68	VAL	0	-0.009	0.001	23.499	0.006	0.006	0.000	0.000	0.000	0.000
72	A	69	ASN	0	0.020	0.006	19.547	-0.030	-0.030	0.000	0.000	0.000	0.000
73	A	70	CYS	0	-0.030	0.001	18.246	0.034	0.034	0.000	0.000	0.000	0.000
74	A	71	THR	0	-0.024	-0.005	12.032	-0.038	-0.038	0.000	0.000	0.000	0.000
75	A	72	ALA	0	-0.016	-0.017	13.111	0.060	0.060	0.000	0.000	0.000	0.000
76	A	73	GLU	-1	-0.866	-0.936	7.232	0.243	0.243	0.000	0.000	0.000	0.000
77	A	74	VAL	0	-0.002	0.000	11.027	0.094	0.094	0.000	0.000	0.000	0.000
78	A	75	LEU	0	-0.044	-0.012	9.532	-0.146	-0.146	0.000	0.000	0.000	0.000
79	A	76	TYR	0	0.036	0.017	12.023	0.087	0.087	0.000	0.000	0.000	0.000
80	A	77	PRO	0	0.009	0.006	13.681	-0.059	-0.059	0.000	0.000	0.000	0.000
81	A	78	GLN	0	0.019	0.008	15.621	-0.001	-0.001	0.000	0.000	0.000	0.000
82	A	79	MET	0	0.018	0.010	16.764	0.039	0.039	0.000	0.000	0.000	0.000
83	A	80	GLY	0	-0.004	-0.004	19.695	0.008	0.008	0.000	0.000	0.000	0.000
84	A	81	GLN	0	-0.029	-0.002	19.134	0.027	0.027	0.000	0.000	0.000	0.000
85	A	82	GLY	0	-0.032	-0.017	21.718	-0.009	-0.009	0.000	0.000	0.000	0.000
86	A	83	SER	0	-0.057	-0.023	19.199	0.011	0.011	0.000	0.000	0.000	0.000
87	A	84	ALA	0	0.055	0.033	20.225	-0.019	-0.019	0.000	0.000	0.000	0.000
88	A	85	PRO	0	-0.015	-0.009	16.458	0.005	0.005	0.000	0.000	0.000	0.000
89	A	86	GLU	-1	-0.895	-0.930	13.781	0.101	0.101	0.000	0.000	0.000	0.000
90	A	87	VAL	0	-0.014	-0.019	14.298	-0.051	-0.051	0.000	0.000	0.000	0.000
91	A	88	ASN	0	-0.023	0.001	12.221	0.043	0.043	0.000	0.000	0.000	0.000
92	A	89	PHE	0	-0.004	-0.019	14.270	-0.049	-0.049	0.000	0.000	0.000	0.000
93	A	90	THR	0	-0.013	0.004	15.218	0.022	0.022	0.000	0.000	0.000	0.000
94	A	91	PHE	0	0.046	0.000	17.505	-0.032	-0.032	0.000	0.000	0.000	0.000
95	A	92	GLU	-1	-0.924	-0.961	19.412	0.019	0.019	0.000	0.000	0.000	0.000
96	A	93	GLY	0	0.009	0.001	20.411	0.013	0.013	0.000	0.000	0.000	0.000
97	A	94	GLU	-1	-0.938	-0.974	24.134	0.069	0.069	0.000	0.000	0.000	0.000
98	A	95	ILE	0	-0.018	-0.001	25.095	-0.009	-0.009	0.000	0.000	0.000	0.000
99	A	96	GLY	0	0.030	0.009	28.078	-0.007	-0.007	0.000	0.000	0.000	0.000
100	A	97	LYS	1	0.900	0.941	31.711	-0.019	-0.019	0.000	0.000	0.000	0.000
101	A	98	ASN	0	0.071	0.040	31.759	-0.007	-0.007	0.000	0.000	0.000	0.000
102	A	99	PRO	0	0.026	0.035	34.478	0.001	0.001	0.000	0.000	0.000	0.000
103	A	100	ASP	-1	-0.846	-0.945	37.258	0.022	0.022	0.000	0.000	0.000	0.000
104	A	101	GLU	-1	-0.982	-0.982	39.329	0.009	0.009	0.000	0.000	0.000	0.000
105	A	102	GLU	-1	-0.885	-0.955	40.090	-0.007	-0.007	0.000	0.000	0.000	0.000
106	A	103	ASP	-1	-0.778	-0.891	36.805	0.001	0.001	0.000	0.000	0.000	0.000
107	A	104	ASN	0	0.011	-0.007	40.441	0.000	0.000	0.000	0.000	0.000	0.000
108	A	105	THR	0	-0.039	-0.009	43.269	-0.001	-0.001	0.000	0.000	0.000	0.000
109	A	106	PHE	0	-0.036	-0.030	40.202	-0.001	-0.001	0.000	0.000	0.000	0.000
110	A	107	TYR	0	-0.017	-0.049	42.367	-0.001	-0.001	0.000	0.000	0.000	0.000
111	A	108	GLN	0	0.024	0.000	44.099	-0.001	-0.001	0.000	0.000	0.000	0.000
112	A	109	SER	0	-0.065	-0.023	47.164	-0.001	-0.001	0.000	0.000	0.000	0.000
113	A	110	LEU	0	-0.011	-0.019	43.342	-0.001	-0.001	0.000	0.000	0.000	0.000
114	A	111	MET	0	-0.006	0.006	46.540	0.000	0.000	0.000	0.000	0.000	0.000
115	A	112	SER	0	-0.038	-0.014	48.971	0.000	0.000	0.000	0.000	0.000	0.000
116	A	113	LEU	0	-0.083	-0.019	49.037	-0.001	-0.001	0.000	0.000	0.000	0.000
117	A	114	LYS	1	0.926	0.966	52.481	0.003	0.003	0.000	0.000	0.000	0.000
118	A	115	ARG	1	0.926	0.956	54.618	0.008	0.008	0.000	0.000	0.000	0.000
119	A	116	PRO	0	0.077	0.031	49.966	0.000	0.000	0.000	0.000	0.000	0.000
120	A	117	LEU	0	0.004	0.019	45.390	-0.001	-0.001	0.000	0.000	0.000	0.000
121	A	118	GLU	-1	-0.947	-0.979	48.046	-0.013	-0.013	0.000	0.000	0.000	0.000
122	A	119	ALA	0	-0.061	-0.030	46.122	0.000	0.000	0.000	0.000	0.000	0.000
123	A	120	GLN	0	0.016	-0.011	45.474	0.000	0.000	0.000	0.000	0.000	0.000
124	A	121	ASP	-1	-0.907	-0.936	44.074	-0.034	-0.034	0.000	0.000	0.000	0.000
125	A	122	ILE	0	-0.006	0.037	41.100	0.001	0.001	0.000	0.000	0.000	0.000
126	A	123	PRO	0	0.028	-0.030	39.033	-0.001	-0.001	0.000	0.000	0.000	0.000
127	A	124	ASP	-1	-0.776	-0.879	42.218	-0.037	-0.037	0.000	0.000	0.000	0.000
128	A	125	ASN	0	-0.049	-0.040	43.853	-0.004	-0.004	0.000	0.000	0.000	0.000
129	A	126	PHE	0	-0.057	-0.033	44.600	-0.002	-0.002	0.000	0.000	0.000	0.000
130	A	127	GLY	0	0.022	0.026	42.080	-0.001	-0.001	0.000	0.000	0.000	0.000
131	A	128	ASN	0	-0.083	-0.036	42.703	0.001	0.001	0.000	0.000	0.000	0.000
132	A	129	VAL	0	0.010	-0.001	41.155	0.000	0.000	0.000	0.000	0.000	0.000
133	A	130	SER	0	0.000	0.014	44.555	0.000	0.000	0.000	0.000	0.000	0.000
134	A	131	PRO	0	0.052	0.004	45.337	0.000	0.000	0.000	0.000	0.000	0.000
135	A	132	GLN	0	0.023	-0.006	45.160	-0.001	-0.001	0.000	0.000	0.000	0.000
136	A	133	MET	0	0.037	0.027	43.962	0.002	0.002	0.000	0.000	0.000	0.000
137	A	134	LYS	1	0.873	0.963	39.287	0.032	0.032	0.000	0.000	0.000	0.000
138	A	135	PRO	0	0.034	0.021	39.424	-0.002	-0.002	0.000	0.000	0.000	0.000
139	A	136	VAL	0	0.032	0.027	39.015	0.001	0.001	0.000	0.000	0.000	0.000
140	A	137	GLN	0	0.042	0.023	37.219	0.001	0.001	0.000	0.000	0.000	0.000
141	A	138	HIS	0	-0.008	-0.020	35.351	-0.002	-0.002	0.000	0.000	0.000	0.000
142	A	139	LEU	0	0.053	0.038	34.229	-0.001	-0.001	0.000	0.000	0.000	0.000
143	A	140	ALA	0	0.010	0.009	34.455	0.000	0.000	0.000	0.000	0.000	0.000
144	A	141	TRP	0	0.020	-0.014	31.153	0.000	0.000	0.000	0.000	0.000	0.000
145	A	142	VAL	0	0.005	0.015	29.955	-0.004	-0.004	0.000	0.000	0.000	0.000
146	A	143	ALA	0	-0.011	-0.009	29.484	0.000	0.000	0.000	0.000	0.000	0.000
147	A	144	CYS	0	-0.061	-0.039	30.095	-0.003	-0.003	0.000	0.000	0.000	0.000
148	A	145	GLY	0	0.077	0.055	26.800	-0.008	-0.008	0.000	0.000	0.000	0.000
149	A	146	TYR	0	-0.023	-0.016	25.478	-0.009	-0.009	0.000	0.000	0.000	0.000
150	A	147	VAL	0	-0.007	-0.006	25.956	-0.005	-0.005	0.000	0.000	0.000	0.000
151	A	148	MET	0	0.005	-0.002	25.893	-0.009	-0.009	0.000	0.000	0.000	0.000
152	A	149	TRP	0	-0.028	-0.008	19.074	-0.004	-0.004	0.000	0.000	0.000	0.000
153	A	150	GLN	0	-0.048	-0.032	21.897	-0.012	-0.012	0.000	0.000	0.000	0.000
154	A	151	ASN	0	-0.031	-0.030	23.413	-0.002	-0.002	0.000	0.000	0.000	0.000
155	A	152	SER	0	-0.021	-0.013	21.004	-0.010	-0.010	0.000	0.000	0.000	0.000
156	A	153	THR	0	0.024	0.012	19.641	-0.006	-0.006	0.000	0.000	0.000	0.000
157	A	154	GLU	-1	-0.805	-0.898	14.925	-0.495	-0.495	0.000	0.000	0.000	0.000
158	A	155	ASP	-1	-0.931	-0.965	18.988	-0.243	-0.243	0.000	0.000	0.000	0.000
159	A	156	THR	0	-0.057	-0.005	22.330	0.021	0.021	0.000	0.000	0.000	0.000
160	A	157	TRP	0	-0.003	-0.032	22.692	-0.027	-0.027	0.000	0.000	0.000	0.000
161	A	158	TYR	0	-0.050	-0.016	24.782	0.012	0.012	0.000	0.000	0.000	0.000
162	A	159	LYS	1	1.005	1.012	26.588	0.115	0.115	0.000	0.000	0.000	0.000
163	A	160	MET	0	0.024	0.026	29.357	0.002	0.002	0.000	0.000	0.000	0.000
164	A	161	LEU	0	-0.036	-0.009	32.177	0.000	0.000	0.000	0.000	0.000	0.000
165	A	162	LYS	1	0.831	0.898	35.373	0.045	0.045	0.000	0.000	0.000	0.000
166	A	163	ILE	0	0.006	0.012	37.924	0.000	0.000	0.000	0.000	0.000	0.000
167	A	164	GLN	0	0.000	-0.011	39.921	0.000	0.000	0.000	0.000	0.000	0.000
168	A	165	THR	0	-0.022	-0.032	42.317	0.003	0.003	0.000	0.000	0.000	0.000
169	A	166	VAL	0	0.010	0.008	42.045	-0.001	-0.001	0.000	0.000	0.000	0.000
170	A	167	LYS	1	0.968	0.984	43.716	0.018	0.018	0.000	0.000	0.000	0.000
171	A	168	GLN	0	0.020	0.001	44.957	0.000	0.000	0.000	0.000	0.000	0.000
172	A	169	VAL	0	-0.020	-0.013	44.531	0.000	0.000	0.000	0.000	0.000	0.000
173	A	170	GLN	0	-0.061	-0.044	46.860	0.002	0.002	0.000	0.000	0.000	0.000
174	A	171	ARG	1	0.815	0.905	40.790	-0.010	-0.010	0.000	0.000	0.000	0.000
175	A	172	ASN	0	0.014	0.005	47.500	-0.001	-0.001	0.000	0.000	0.000	0.000
176	A	173	ASP	-1	-0.870	-0.928	44.037	0.017	0.017	0.000	0.000	0.000	0.000
177	A	174	ASP	-1	-0.845	-0.916	44.388	0.018	0.018	0.000	0.000	0.000	0.000
178	A	175	PHE	0	-0.087	-0.025	37.498	0.000	0.000	0.000	0.000	0.000	0.000
179	A	176	ILE	0	0.024	0.024	41.315	-0.002	-0.002	0.000	0.000	0.000	0.000
180	A	177	GLU	-1	-0.851	-0.911	40.723	0.003	0.003	0.000	0.000	0.000	0.000
181	A	178	LEU	0	-0.045	-0.021	40.072	-0.001	-0.001	0.000	0.000	0.000	0.000
182	A	179	ASP	-1	-0.876	-0.913	39.918	-0.017	-0.017	0.000	0.000	0.000	0.000
183	A	180	TYR	0	0.013	-0.022	37.866	-0.001	-0.001	0.000	0.000	0.000	0.000
184	A	181	THR	0	-0.002	0.009	39.128	-0.001	-0.001	0.000	0.000	0.000	0.000
185	A	182	ILE	0	-0.031	-0.030	33.546	0.001	0.001	0.000	0.000	0.000	0.000
186	A	183	LEU	0	-0.042	-0.012	36.668	-0.001	-0.001	0.000	0.000	0.000	0.000
187	A	184	LEU	0	0.022	0.012	29.810	0.000	0.000	0.000	0.000	0.000	0.000
188	A	185	HIS	0	-0.038	-0.047	31.884	0.003	0.003	0.000	0.000	0.000	0.000
189	A	186	ASP	-1	-0.745	-0.889	27.638	-0.148	-0.148	0.000	0.000	0.000	0.000
190	A	187	ILE	0	-0.032	-0.031	26.978	0.002	0.002	0.000	0.000	0.000	0.000
191	A	188	ALA	0	-0.072	-0.020	25.412	-0.006	-0.006	0.000	0.000	0.000	0.000
192	A	189	SER	0	-0.013	-0.007	27.426	-0.003	-0.003	0.000	0.000	0.000	0.000
193	A	190	GLN	0	-0.030	0.008	30.207	0.014	0.014	0.000	0.000	0.000	0.000
194	A	191	GLU	-1	-0.912	-0.948	31.909	-0.099	-0.099	0.000	0.000	0.000	0.000
195	A	192	ILE	0	0.010	-0.008	33.354	0.000	0.000	0.000	0.000	0.000	0.000
196	A	193	ILE	0	-0.070	-0.036	31.248	0.002	0.002	0.000	0.000	0.000	0.000
197	A	194	PRO	0	-0.008	-0.005	34.684	0.001	0.001	0.000	0.000	0.000	0.000
198	A	195	TRP	0	0.005	-0.015	29.911	-0.004	-0.004	0.000	0.000	0.000	0.000
199	A	196	GLN	0	-0.028	-0.028	35.909	0.002	0.002	0.000	0.000	0.000	0.000
200	A	197	MET	0	-0.037	-0.012	33.836	-0.001	-0.001	0.000	0.000	0.000	0.000
201	A	198	GLN	0	0.009	0.042	36.118	-0.001	-0.001	0.000	0.000	0.000	0.000
202	A	199	VAL	0	-0.007	-0.022	35.054	0.002	0.002	0.000	0.000	0.000	0.000
203	A	200	LEU	0	-0.017	-0.009	36.122	0.001	0.001	0.000	0.000	0.000	0.000
204	A	201	TRP	0	0.018	-0.010	35.350	-0.001	-0.001	0.000	0.000	0.000	0.000
205	A	202	HIS	0	0.070	0.032	37.147	0.001	0.001	0.000	0.000	0.000	0.000
206	A	203	PRO	0	-0.003	0.004	37.030	0.002	0.002	0.000	0.000	0.000	0.000
207	A	204	GLN	0	-0.020	0.005	36.763	0.003	0.003	0.000	0.000	0.000	0.000
208	A	205	TYR	0	-0.048	-0.035	34.012	0.003	0.003	0.000	0.000	0.000	0.000
209	A	206	GLY	0	0.058	0.049	32.643	0.002	0.002	0.000	0.000	0.000	0.000
210	A	207	THR	0	-0.002	-0.022	31.540	-0.002	-0.002	0.000	0.000	0.000	0.000
211	A	208	LYS	1	0.955	0.984	31.333	-0.020	-0.020	0.000	0.000	0.000	0.000
212	A	209	VAL	0	0.013	0.014	30.736	-0.002	-0.002	0.000	0.000	0.000	0.000
213	A	210	LYS	1	0.846	0.940	32.194	-0.006	-0.006	0.000	0.000	0.000	0.000
214	A	211	HIS	0	0.007	-0.012	34.267	0.004	0.004	0.000	0.000	0.000	0.000
215	A	212	ASN	0	0.034	0.012	30.461	-0.007	-0.007	0.000	0.000	0.000	0.000
216	A	213	SER	0	-0.025	0.007	33.454	0.000	0.000	0.000	0.000	0.000	0.000
217	A	214	ARG	1	1.027	1.027	31.021	0.075	0.075	0.000	0.000	0.000	0.000
218	A	215	LEU	0	-0.019	-0.005	34.827	0.004	0.004	0.000	0.000	0.000	0.000
219	A	216	PRO	0	-0.014	-0.014	38.075	-0.005	-0.005	0.000	0.000	0.000	0.000
220	A	217	LYS	1	0.972	0.996	37.725	0.069	0.069	0.000	0.000	0.000	0.000

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