FMO DATABASE

FMODB ID: 53L5Z

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

Total energy (hartree)

FMO2-HF: Electronic energy	-2742428.957398
FMO2-HF: Nuclear repulsion	2652900.861499
FMO2-HF: Total energy	-89528.095898
FMO2-MP2: Total energy	-89786.841896

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.
-14.638	-15.975	11.823	-5.993	-4.494	-0.055

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 : -0.018 / q_NPA : -0.007

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	-0.008	0.001	2.974	-1.001	1.307	0.033	-1.166	-1.175	0.003
4	A	1	MET	0	-0.007	0.000	5.456	0.591	0.591	0.000	0.000	0.000	0.000
5	A	2	GLU	-1	-0.796	-0.857	9.234	-1.023	-1.023	0.000	0.000	0.000	0.000
6	A	3	ILE	0	-0.045	-0.024	11.265	0.081	0.081	0.000	0.000	0.000	0.000
7	A	4	PRO	0	0.009	-0.007	14.331	0.035	0.035	0.000	0.000	0.000	0.000
8	A	5	PRO	0	0.038	0.021	16.558	-0.005	-0.005	0.000	0.000	0.000	0.000
9	A	6	THR	0	0.018	0.010	17.779	0.009	0.009	0.000	0.000	0.000	0.000
10	A	7	HIS	0	0.010	0.019	17.646	0.024	0.024	0.000	0.000	0.000	0.000
11	A	8	TYR	0	0.058	0.020	19.591	-0.001	-0.001	0.000	0.000	0.000	0.000
12	A	9	ALA	0	0.008	0.006	15.946	0.023	0.023	0.000	0.000	0.000	0.000
13	A	10	ALA	0	0.030	0.017	15.403	-0.001	-0.001	0.000	0.000	0.000	0.000
14	A	11	SER	0	-0.022	-0.017	16.356	0.042	0.042	0.000	0.000	0.000	0.000
15	A	12	ARG	1	0.854	0.933	18.990	0.279	0.279	0.000	0.000	0.000	0.000
16	A	13	ALA	0	0.039	0.024	14.396	0.033	0.033	0.000	0.000	0.000	0.000
17	A	14	ALA	0	0.034	0.006	16.548	0.040	0.040	0.000	0.000	0.000	0.000
18	A	15	SER	0	-0.029	-0.026	17.889	0.042	0.042	0.000	0.000	0.000	0.000
19	A	16	VAL	0	-0.017	-0.005	17.747	0.029	0.029	0.000	0.000	0.000	0.000
20	A	17	ALA	0	0.030	0.010	16.405	0.034	0.034	0.000	0.000	0.000	0.000
21	A	18	GLU	-1	-0.795	-0.878	18.477	-0.078	-0.078	0.000	0.000	0.000	0.000
22	A	19	ASN	0	-0.030	-0.010	21.923	0.028	0.028	0.000	0.000	0.000	0.000
23	A	20	CYS	0	-0.048	0.000	19.889	0.025	0.025	0.000	0.000	0.000	0.000
24	A	21	ILE	0	0.020	0.008	18.923	0.018	0.018	0.000	0.000	0.000	0.000
25	A	22	ASN	0	-0.042	-0.042	22.606	0.019	0.019	0.000	0.000	0.000	0.000
26	A	23	TYR	0	-0.013	0.006	25.214	0.006	0.006	0.000	0.000	0.000	0.000
27	A	24	GLN	0	-0.025	-0.027	20.179	0.019	0.019	0.000	0.000	0.000	0.000
28	A	25	GLN	0	-0.014	-0.002	24.587	0.006	0.006	0.000	0.000	0.000	0.000
29	A	26	GLY	0	0.028	0.025	27.021	-0.001	-0.001	0.000	0.000	0.000	0.000
30	A	27	THR	0	-0.077	-0.079	29.750	0.004	0.004	0.000	0.000	0.000	0.000
31	A	28	PRO	0	-0.027	-0.015	33.529	-0.005	-0.005	0.000	0.000	0.000	0.000
32	A	29	HIS	1	0.791	0.879	35.940	-0.005	-0.005	0.000	0.000	0.000	0.000
33	A	30	LYS	1	0.841	0.935	28.594	-0.031	-0.031	0.000	0.000	0.000	0.000
34	A	31	LEU	0	-0.014	0.000	29.874	0.001	0.001	0.000	0.000	0.000	0.000
35	A	32	PHE	0	-0.001	-0.003	25.494	0.002	0.002	0.000	0.000	0.000	0.000
36	A	33	LEU	0	-0.015	0.013	26.483	-0.004	-0.004	0.000	0.000	0.000	0.000
37	A	34	VAL	0	0.000	-0.016	21.068	0.004	0.004	0.000	0.000	0.000	0.000
38	A	35	GLN	0	-0.028	0.002	23.634	-0.009	-0.009	0.000	0.000	0.000	0.000
39	A	36	THR	0	-0.033	-0.035	21.830	-0.007	-0.007	0.000	0.000	0.000	0.000
40	A	37	VAL	0	-0.016	0.003	16.794	0.007	0.007	0.000	0.000	0.000	0.000
41	A	38	GLN	0	-0.087	-0.055	17.385	-0.004	-0.004	0.000	0.000	0.000	0.000
42	A	39	GLN	0	-0.051	-0.064	9.644	0.119	0.119	0.000	0.000	0.000	0.000
43	A	40	ALA	0	-0.013	0.000	12.119	0.049	0.049	0.000	0.000	0.000	0.000
44	A	41	SER	0	-0.001	-0.029	7.579	-0.015	-0.015	0.000	0.000	0.000	0.000
45	A	42	LYS	1	0.807	0.908	9.266	0.908	0.908	0.000	0.000	0.000	0.000
46	A	43	GLU	-1	-0.806	-0.908	1.814	-14.777	-18.509	11.791	-4.821	-3.238	-0.058
47	A	44	ASP	-1	-0.904	-0.959	6.510	-0.205	-0.205	0.000	0.000	0.000	0.000
48	A	45	ILE	0	-0.004	0.015	5.852	-0.295	-0.295	0.000	0.000	0.000	0.000
49	A	46	PRO	0	0.047	0.012	7.351	0.207	0.207	0.000	0.000	0.000	0.000
50	A	47	GLY	0	-0.030	-0.010	10.330	0.105	0.105	0.000	0.000	0.000	0.000
51	A	48	ARG	1	0.753	0.840	10.293	-0.017	-0.017	0.000	0.000	0.000	0.000
52	A	49	GLY	0	0.017	0.003	11.292	0.056	0.056	0.000	0.000	0.000	0.000
53	A	50	HIS	0	-0.051	-0.033	9.947	-0.172	-0.172	0.000	0.000	0.000	0.000
54	A	51	LYS	1	0.846	0.915	4.205	0.502	0.589	-0.001	-0.006	-0.081	0.000
55	A	52	TYR	0	-0.048	-0.059	8.449	-0.308	-0.308	0.000	0.000	0.000	0.000
56	A	53	HIS	0	-0.005	-0.003	6.642	0.216	0.216	0.000	0.000	0.000	0.000
57	A	54	LEU	0	0.005	-0.003	8.784	-0.059	-0.059	0.000	0.000	0.000	0.000
58	A	55	LYS	1	0.876	0.929	10.431	0.247	0.247	0.000	0.000	0.000	0.000
59	A	56	PHE	0	0.041	0.011	14.765	-0.036	-0.036	0.000	0.000	0.000	0.000
60	A	57	SER	0	0.026	0.023	18.473	0.022	0.022	0.000	0.000	0.000	0.000
61	A	58	VAL	0	-0.033	-0.022	21.555	-0.013	-0.013	0.000	0.000	0.000	0.000
62	A	59	GLU	-1	-0.867	-0.922	24.065	-0.052	-0.052	0.000	0.000	0.000	0.000
63	A	60	GLU	-1	-0.740	-0.871	27.797	-0.016	-0.016	0.000	0.000	0.000	0.000
64	A	61	ILE	0	-0.013	-0.011	30.045	-0.001	-0.001	0.000	0.000	0.000	0.000
65	A	62	ILE	0	-0.105	-0.039	32.745	-0.001	-0.001	0.000	0.000	0.000	0.000
66	A	63	GLN	0	0.006	-0.019	34.944	-0.003	-0.003	0.000	0.000	0.000	0.000
67	A	64	LYS	1	0.821	0.914	33.719	0.024	0.024	0.000	0.000	0.000	0.000
68	A	65	GLN	0	-0.059	-0.033	34.193	0.000	0.000	0.000	0.000	0.000	0.000
69	A	66	VAL	0	-0.003	0.008	28.132	0.002	0.002	0.000	0.000	0.000	0.000
70	A	67	THR	0	-0.017	-0.017	26.157	-0.007	-0.007	0.000	0.000	0.000	0.000
71	A	68	VAL	0	-0.005	0.008	23.225	0.006	0.006	0.000	0.000	0.000	0.000
72	A	69	ASN	0	0.031	0.014	19.212	-0.032	-0.032	0.000	0.000	0.000	0.000
73	A	70	CYS	0	-0.032	0.002	17.900	0.037	0.037	0.000	0.000	0.000	0.000
74	A	71	THR	0	-0.010	-0.003	11.438	-0.050	-0.050	0.000	0.000	0.000	0.000
75	A	72	ALA	0	-0.014	-0.014	12.866	0.062	0.062	0.000	0.000	0.000	0.000
76	A	73	GLU	-1	-0.824	-0.888	6.493	0.204	0.204	0.000	0.000	0.000	0.000
77	A	74	VAL	0	-0.006	-0.003	10.848	0.096	0.096	0.000	0.000	0.000	0.000
78	A	75	LEU	0	-0.025	-0.003	9.597	-0.158	-0.158	0.000	0.000	0.000	0.000
79	A	76	TYR	0	0.031	0.009	11.595	0.091	0.091	0.000	0.000	0.000	0.000
80	A	77	PRO	0	-0.002	-0.004	13.572	-0.058	-0.058	0.000	0.000	0.000	0.000
81	A	78	GLN	0	0.022	0.018	15.490	-0.011	-0.011	0.000	0.000	0.000	0.000
82	A	79	MET	0	0.024	0.011	16.977	0.043	0.043	0.000	0.000	0.000	0.000
83	A	80	GLY	0	-0.002	-0.003	19.708	0.005	0.005	0.000	0.000	0.000	0.000
84	A	81	GLN	0	-0.053	-0.025	19.293	0.034	0.034	0.000	0.000	0.000	0.000
85	A	82	GLY	0	-0.017	-0.008	21.956	-0.009	-0.009	0.000	0.000	0.000	0.000
86	A	83	SER	0	-0.057	-0.022	19.197	0.012	0.012	0.000	0.000	0.000	0.000
87	A	84	ALA	0	0.054	0.022	19.782	-0.021	-0.021	0.000	0.000	0.000	0.000
88	A	85	PRO	0	-0.017	-0.003	16.224	0.011	0.011	0.000	0.000	0.000	0.000
89	A	86	GLU	-1	-0.801	-0.846	13.580	0.144	0.144	0.000	0.000	0.000	0.000
90	A	87	VAL	0	-0.030	-0.022	13.806	-0.049	-0.049	0.000	0.000	0.000	0.000
91	A	88	ASN	0	-0.022	-0.007	12.645	0.070	0.070	0.000	0.000	0.000	0.000
92	A	89	PHE	0	0.008	-0.010	14.083	-0.055	-0.055	0.000	0.000	0.000	0.000
93	A	90	THR	0	-0.007	0.000	14.972	0.053	0.053	0.000	0.000	0.000	0.000
94	A	91	PHE	0	0.036	0.009	17.036	-0.030	-0.030	0.000	0.000	0.000	0.000
95	A	92	GLU	-1	-0.915	-0.947	19.133	0.016	0.016	0.000	0.000	0.000	0.000
96	A	93	GLY	0	-0.004	-0.008	20.001	0.012	0.012	0.000	0.000	0.000	0.000
97	A	94	GLU	-1	-0.968	-0.981	23.711	0.078	0.078	0.000	0.000	0.000	0.000
98	A	95	ILE	0	0.016	0.009	24.510	-0.012	-0.012	0.000	0.000	0.000	0.000
99	A	96	GLY	0	0.019	0.012	27.753	-0.008	-0.008	0.000	0.000	0.000	0.000
100	A	97	LYS	1	0.913	0.946	31.383	-0.026	-0.026	0.000	0.000	0.000	0.000
101	A	98	ASN	0	0.079	0.058	31.779	-0.007	-0.007	0.000	0.000	0.000	0.000
102	A	99	PRO	0	0.017	0.014	34.272	0.000	0.000	0.000	0.000	0.000	0.000
103	A	100	ASP	-1	-0.866	-0.946	36.564	0.033	0.033	0.000	0.000	0.000	0.000
104	A	101	GLU	-1	-0.926	-0.956	38.902	0.017	0.017	0.000	0.000	0.000	0.000
105	A	102	GLU	-1	-0.830	-0.905	40.590	-0.001	-0.001	0.000	0.000	0.000	0.000
106	A	103	ASP	-1	-0.763	-0.854	36.822	0.009	0.009	0.000	0.000	0.000	0.000
107	A	104	ASN	0	-0.019	-0.036	40.458	0.000	0.000	0.000	0.000	0.000	0.000
108	A	105	THR	0	-0.029	-0.018	43.038	-0.001	-0.001	0.000	0.000	0.000	0.000
109	A	106	PHE	0	-0.024	-0.023	40.192	-0.001	-0.001	0.000	0.000	0.000	0.000
110	A	107	TYR	0	-0.023	-0.032	42.109	-0.001	-0.001	0.000	0.000	0.000	0.000
111	A	108	GLN	0	0.045	0.017	44.001	-0.001	-0.001	0.000	0.000	0.000	0.000
112	A	109	SER	0	-0.028	-0.001	47.419	-0.001	-0.001	0.000	0.000	0.000	0.000
113	A	110	LEU	0	-0.038	-0.030	43.471	-0.001	-0.001	0.000	0.000	0.000	0.000
114	A	111	MET	0	-0.006	0.012	46.437	0.000	0.000	0.000	0.000	0.000	0.000
115	A	112	SER	0	-0.044	-0.022	48.867	0.000	0.000	0.000	0.000	0.000	0.000
116	A	113	LEU	0	-0.074	-0.024	48.511	-0.001	-0.001	0.000	0.000	0.000	0.000
117	A	114	LYS	1	0.929	0.956	52.334	-0.003	-0.003	0.000	0.000	0.000	0.000
118	A	115	ARG	1	0.927	0.961	54.201	0.003	0.003	0.000	0.000	0.000	0.000
119	A	116	PRO	0	0.036	0.024	49.483	0.000	0.000	0.000	0.000	0.000	0.000
120	A	117	LEU	0	0.018	0.015	44.957	-0.002	-0.002	0.000	0.000	0.000	0.000
121	A	118	GLU	-1	-0.871	-0.930	47.672	-0.009	-0.009	0.000	0.000	0.000	0.000
122	A	119	ALA	0	-0.049	-0.014	46.079	0.000	0.000	0.000	0.000	0.000	0.000
123	A	120	GLN	0	0.014	-0.001	45.464	0.001	0.001	0.000	0.000	0.000	0.000
124	A	121	ASP	-1	-0.901	-0.928	44.088	-0.031	-0.031	0.000	0.000	0.000	0.000
125	A	122	ILE	0	-0.004	0.029	40.939	0.001	0.001	0.000	0.000	0.000	0.000
126	A	123	PRO	0	0.007	-0.022	38.994	0.000	0.000	0.000	0.000	0.000	0.000
127	A	124	ASP	-1	-0.733	-0.848	42.014	-0.035	-0.035	0.000	0.000	0.000	0.000
128	A	125	ASN	0	-0.072	-0.046	43.581	-0.004	-0.004	0.000	0.000	0.000	0.000
129	A	126	PHE	0	-0.056	-0.027	44.953	-0.002	-0.002	0.000	0.000	0.000	0.000
130	A	127	GLY	0	0.035	0.031	41.995	-0.002	-0.002	0.000	0.000	0.000	0.000
131	A	128	ASN	0	-0.113	-0.064	42.738	0.002	0.002	0.000	0.000	0.000	0.000
132	A	129	VAL	0	0.017	-0.009	41.116	0.000	0.000	0.000	0.000	0.000	0.000
133	A	130	SER	0	-0.009	0.003	44.519	0.000	0.000	0.000	0.000	0.000	0.000
134	A	131	PRO	0	0.044	-0.004	45.355	0.000	0.000	0.000	0.000	0.000	0.000
135	A	132	GLN	0	0.043	0.020	45.060	0.000	0.000	0.000	0.000	0.000	0.000
136	A	133	MET	0	0.024	0.017	44.243	0.002	0.002	0.000	0.000	0.000	0.000
137	A	134	LYS	1	0.877	0.957	38.504	0.026	0.026	0.000	0.000	0.000	0.000
138	A	135	PRO	0	0.042	0.025	39.391	-0.002	-0.002	0.000	0.000	0.000	0.000
139	A	136	VAL	0	0.015	0.015	38.852	0.001	0.001	0.000	0.000	0.000	0.000
140	A	137	GLN	0	0.053	0.041	37.077	0.002	0.002	0.000	0.000	0.000	0.000
141	A	138	HIS	0	-0.007	-0.010	35.132	-0.002	-0.002	0.000	0.000	0.000	0.000
142	A	139	LEU	0	0.046	0.024	34.154	0.000	0.000	0.000	0.000	0.000	0.000
143	A	140	ALA	0	0.009	0.010	34.306	0.001	0.001	0.000	0.000	0.000	0.000
144	A	141	TRP	0	0.030	-0.010	31.143	0.000	0.000	0.000	0.000	0.000	0.000
145	A	142	VAL	0	-0.006	0.016	29.893	-0.004	-0.004	0.000	0.000	0.000	0.000
146	A	143	ALA	0	-0.023	-0.013	29.307	0.001	0.001	0.000	0.000	0.000	0.000
147	A	144	CYS	0	-0.046	-0.035	29.957	-0.003	-0.003	0.000	0.000	0.000	0.000
148	A	145	GLY	0	0.066	0.046	26.662	-0.008	-0.008	0.000	0.000	0.000	0.000
149	A	146	TYR	0	-0.039	-0.027	24.851	-0.006	-0.006	0.000	0.000	0.000	0.000
150	A	147	VAL	0	-0.023	-0.005	25.652	-0.004	-0.004	0.000	0.000	0.000	0.000
151	A	148	MET	0	0.009	0.013	25.707	-0.009	-0.009	0.000	0.000	0.000	0.000
152	A	149	TRP	0	0.005	0.013	18.788	-0.008	-0.008	0.000	0.000	0.000	0.000
153	A	150	GLN	0	-0.026	-0.020	21.729	-0.003	-0.003	0.000	0.000	0.000	0.000
154	A	151	ASN	0	-0.023	-0.024	23.518	0.000	0.000	0.000	0.000	0.000	0.000
155	A	152	SER	0	-0.049	-0.033	20.574	-0.014	-0.014	0.000	0.000	0.000	0.000
156	A	153	THR	0	0.004	-0.010	19.304	-0.005	-0.005	0.000	0.000	0.000	0.000
157	A	154	GLU	-1	-0.728	-0.825	14.521	-0.536	-0.536	0.000	0.000	0.000	0.000
158	A	155	ASP	-1	-0.904	-0.948	18.485	-0.259	-0.259	0.000	0.000	0.000	0.000
159	A	156	THR	0	-0.063	-0.012	22.181	0.013	0.013	0.000	0.000	0.000	0.000
160	A	157	TRP	0	0.002	-0.038	22.482	-0.027	-0.027	0.000	0.000	0.000	0.000
161	A	158	TYR	0	-0.015	-0.005	24.660	0.014	0.014	0.000	0.000	0.000	0.000
162	A	159	LYS	1	0.914	0.953	25.760	0.109	0.109	0.000	0.000	0.000	0.000
163	A	160	MET	0	0.043	0.029	29.019	0.003	0.003	0.000	0.000	0.000	0.000
164	A	161	LEU	0	-0.040	-0.002	31.985	-0.001	-0.001	0.000	0.000	0.000	0.000
165	A	162	LYS	1	0.838	0.887	35.184	0.041	0.041	0.000	0.000	0.000	0.000
166	A	163	ILE	0	-0.003	0.002	37.954	0.000	0.000	0.000	0.000	0.000	0.000
167	A	164	GLN	0	-0.021	-0.008	39.843	-0.002	-0.002	0.000	0.000	0.000	0.000
168	A	165	THR	0	0.034	-0.009	42.203	0.001	0.001	0.000	0.000	0.000	0.000
169	A	166	VAL	0	-0.037	-0.013	41.665	0.000	0.000	0.000	0.000	0.000	0.000
170	A	167	LYS	1	0.872	0.925	43.302	0.011	0.011	0.000	0.000	0.000	0.000
171	A	168	GLN	0	0.022	0.016	44.185	-0.001	-0.001	0.000	0.000	0.000	0.000
172	A	169	VAL	0	-0.040	-0.026	43.859	-0.001	-0.001	0.000	0.000	0.000	0.000
173	A	170	GLN	0	-0.051	-0.042	46.359	0.002	0.002	0.000	0.000	0.000	0.000
174	A	171	ARG	1	0.821	0.897	40.581	-0.021	-0.021	0.000	0.000	0.000	0.000
175	A	172	ASN	0	-0.017	-0.003	47.165	-0.001	-0.001	0.000	0.000	0.000	0.000
176	A	173	ASP	-1	-0.823	-0.901	43.502	0.027	0.027	0.000	0.000	0.000	0.000
177	A	174	ASP	-1	-0.866	-0.933	43.846	0.027	0.027	0.000	0.000	0.000	0.000
178	A	175	PHE	0	-0.069	-0.012	36.969	0.000	0.000	0.000	0.000	0.000	0.000
179	A	176	ILE	0	0.026	0.018	40.931	-0.003	-0.003	0.000	0.000	0.000	0.000
180	A	177	GLU	-1	-0.744	-0.855	40.262	0.015	0.015	0.000	0.000	0.000	0.000
181	A	178	LEU	0	-0.031	-0.010	39.754	-0.001	-0.001	0.000	0.000	0.000	0.000
182	A	179	ASP	-1	-0.838	-0.902	39.718	-0.011	-0.011	0.000	0.000	0.000	0.000
183	A	180	TYR	0	-0.009	-0.028	37.495	-0.001	-0.001	0.000	0.000	0.000	0.000
184	A	181	THR	0	0.004	0.004	38.420	-0.001	-0.001	0.000	0.000	0.000	0.000
185	A	182	ILE	0	-0.023	-0.023	33.376	0.000	0.000	0.000	0.000	0.000	0.000
186	A	183	LEU	0	-0.022	-0.006	36.441	-0.001	-0.001	0.000	0.000	0.000	0.000
187	A	184	LEU	0	0.045	0.020	29.478	-0.001	-0.001	0.000	0.000	0.000	0.000
188	A	185	HIS	0	-0.026	-0.032	31.756	0.005	0.005	0.000	0.000	0.000	0.000
189	A	186	ASP	-1	-0.763	-0.868	26.871	-0.145	-0.145	0.000	0.000	0.000	0.000
190	A	187	ILE	0	-0.016	-0.017	26.852	0.001	0.001	0.000	0.000	0.000	0.000
191	A	188	ALA	0	-0.054	-0.027	25.222	-0.008	-0.008	0.000	0.000	0.000	0.000
192	A	189	SER	0	-0.047	-0.043	27.286	-0.004	-0.004	0.000	0.000	0.000	0.000
193	A	190	GLN	0	-0.049	-0.022	29.884	0.015	0.015	0.000	0.000	0.000	0.000
194	A	191	GLU	-1	-0.894	-0.904	31.550	-0.090	-0.090	0.000	0.000	0.000	0.000
195	A	192	ILE	0	0.029	0.005	33.175	0.000	0.000	0.000	0.000	0.000	0.000
196	A	193	ILE	0	-0.065	-0.036	31.128	0.001	0.001	0.000	0.000	0.000	0.000
197	A	194	PRO	0	0.026	0.015	34.557	0.002	0.002	0.000	0.000	0.000	0.000
198	A	195	TRP	0	-0.012	-0.013	29.502	-0.005	-0.005	0.000	0.000	0.000	0.000
199	A	196	GLN	0	-0.049	-0.036	35.697	0.002	0.002	0.000	0.000	0.000	0.000
200	A	197	MET	0	-0.022	-0.016	33.586	0.000	0.000	0.000	0.000	0.000	0.000
201	A	198	GLN	0	0.000	0.019	35.905	-0.002	-0.002	0.000	0.000	0.000	0.000
202	A	199	VAL	0	-0.016	-0.019	34.596	0.002	0.002	0.000	0.000	0.000	0.000
203	A	200	LEU	0	-0.006	-0.006	35.823	0.000	0.000	0.000	0.000	0.000	0.000
204	A	201	TRP	0	0.008	-0.023	35.182	-0.001	-0.001	0.000	0.000	0.000	0.000
205	A	202	HIS	0	0.077	0.038	37.040	0.001	0.001	0.000	0.000	0.000	0.000
206	A	203	PRO	0	-0.017	-0.002	36.945	0.003	0.003	0.000	0.000	0.000	0.000
207	A	204	GLN	0	-0.016	0.004	36.316	0.001	0.001	0.000	0.000	0.000	0.000
208	A	205	TYR	0	-0.048	-0.022	33.508	0.005	0.005	0.000	0.000	0.000	0.000
209	A	206	GLY	0	0.045	0.042	32.271	0.004	0.004	0.000	0.000	0.000	0.000
210	A	207	THR	0	-0.008	-0.027	31.345	-0.004	-0.004	0.000	0.000	0.000	0.000
211	A	208	LYS	1	0.904	0.951	30.732	-0.032	-0.032	0.000	0.000	0.000	0.000
212	A	209	VAL	0	0.041	0.031	30.397	-0.003	-0.003	0.000	0.000	0.000	0.000
213	A	210	LYS	1	0.766	0.892	31.959	-0.008	-0.008	0.000	0.000	0.000	0.000
214	A	211	HIS	0	-0.012	-0.027	34.089	0.003	0.003	0.000	0.000	0.000	0.000
215	A	212	ASN	0	0.030	0.014	29.811	-0.007	-0.007	0.000	0.000	0.000	0.000
216	A	213	SER	0	0.012	0.016	33.479	0.003	0.003	0.000	0.000	0.000	0.000
217	A	214	ARG	1	0.982	1.004	29.936	0.072	0.072	0.000	0.000	0.000	0.000
218	A	215	LEU	0	-0.026	-0.008	34.362	0.004	0.004	0.000	0.000	0.000	0.000
219	A	216	PRO	0	-0.001	-0.011	37.638	-0.005	-0.005	0.000	0.000	0.000	0.000
220	A	217	LYS	1	0.909	0.962	36.363	0.068	0.068	0.000	0.000	0.000	0.000

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