FMO DATABASE

FMODB ID: 1N9ZZ

Calculation Name: 3HIQ-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3HIQ

Chain ID: A

ChEMBL ID:

UniProt ID: Q2QEH4

Base Structure: X-ray

Registration Date: 2023-09-23

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	259
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3475857.517423
FMO2-HF: Nuclear repulsion	3377399.885568
FMO2-HF: Total energy	-98457.631855
FMO2-MP2: Total energy	-98752.380166

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:-1:PHE)

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

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.
-6.9	-1.447	6.496	-3.092	-8.857	0.024

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.009 / q_NPA : -0.022

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	1	VAL	0	0.009	0.007	3.871	-1.215	0.035	-0.009	-0.484	-0.757	0.002
4	A	2	ILE	0	0.004	0.013	6.136	0.312	0.312	0.000	0.000	0.000	0.000
5	A	3	ILE	0	0.001	-0.010	8.766	0.011	0.011	0.000	0.000	0.000	0.000
6	A	4	TYR	0	-0.025	-0.024	11.800	0.053	0.053	0.000	0.000	0.000	0.000
7	A	5	GLU	-1	-0.829	-0.919	15.657	-0.092	-0.092	0.000	0.000	0.000	0.000
8	A	6	LEU	0	0.006	0.013	19.128	0.010	0.010	0.000	0.000	0.000	0.000
9	A	7	ASN	0	0.016	0.006	22.644	-0.004	-0.004	0.000	0.000	0.000	0.000
10	A	8	LEU	0	0.009	0.026	25.315	0.002	0.002	0.000	0.000	0.000	0.000
11	A	9	GLN	0	0.032	0.007	27.985	0.002	0.002	0.000	0.000	0.000	0.000
12	A	10	GLY	0	0.003	-0.002	30.155	0.000	0.000	0.000	0.000	0.000	0.000
13	A	11	THR	0	-0.044	-0.030	27.611	0.001	0.001	0.000	0.000	0.000	0.000
14	A	12	THR	0	-0.001	-0.025	29.550	0.002	0.002	0.000	0.000	0.000	0.000
15	A	13	LYS	1	0.854	0.896	29.307	0.019	0.019	0.000	0.000	0.000	0.000
16	A	14	ALA	0	0.064	0.039	28.931	-0.002	-0.002	0.000	0.000	0.000	0.000
17	A	15	GLN	0	0.046	0.046	26.033	-0.002	-0.002	0.000	0.000	0.000	0.000
18	A	16	TYR	0	-0.005	-0.018	24.548	-0.003	-0.003	0.000	0.000	0.000	0.000
19	A	17	SER	0	0.000	-0.024	24.270	-0.003	-0.003	0.000	0.000	0.000	0.000
20	A	18	THR	0	-0.073	-0.043	22.164	0.000	0.000	0.000	0.000	0.000	0.000
21	A	19	PHE	0	0.013	0.004	17.866	-0.003	-0.003	0.000	0.000	0.000	0.000
22	A	20	LEU	0	0.018	0.006	19.293	-0.009	-0.009	0.000	0.000	0.000	0.000
23	A	21	LYS	1	0.821	0.893	20.034	0.038	0.038	0.000	0.000	0.000	0.000
24	A	22	GLN	0	-0.009	-0.007	16.738	-0.005	-0.005	0.000	0.000	0.000	0.000
25	A	23	LEU	0	0.012	0.005	15.175	-0.008	-0.008	0.000	0.000	0.000	0.000
26	A	24	ARG	1	0.744	0.860	15.289	0.047	0.047	0.000	0.000	0.000	0.000
27	A	25	ASP	-1	-0.820	-0.899	16.677	-0.032	-0.032	0.000	0.000	0.000	0.000
28	A	26	ASP	-1	-0.790	-0.856	10.297	-0.184	-0.184	0.000	0.000	0.000	0.000
29	A	27	ILE	0	-0.010	0.006	11.209	0.013	0.013	0.000	0.000	0.000	0.000
30	A	28	LYS	1	0.878	0.941	12.991	0.054	0.054	0.000	0.000	0.000	0.000
31	A	29	ASP	-1	-0.799	-0.887	14.932	-0.005	-0.005	0.000	0.000	0.000	0.000
32	A	30	PRO	0	-0.068	-0.040	16.157	-0.004	-0.004	0.000	0.000	0.000	0.000
33	A	31	ASN	0	-0.044	-0.026	19.079	0.000	0.000	0.000	0.000	0.000	0.000
34	A	32	LEU	0	-0.046	-0.009	19.725	0.000	0.000	0.000	0.000	0.000	0.000
35	A	33	HIS	1	0.866	0.912	22.038	0.017	0.017	0.000	0.000	0.000	0.000
36	A	34	TYR	0	0.005	-0.030	22.075	0.000	0.000	0.000	0.000	0.000	0.000
37	A	35	GLY	0	0.062	0.042	27.215	0.000	0.000	0.000	0.000	0.000	0.000
38	A	36	GLY	0	-0.009	0.006	30.515	0.000	0.000	0.000	0.000	0.000	0.000
39	A	37	THR	0	-0.035	-0.024	28.902	0.000	0.000	0.000	0.000	0.000	0.000
40	A	38	ASN	0	0.040	0.000	27.996	0.000	0.000	0.000	0.000	0.000	0.000
41	A	39	LEU	0	0.005	0.014	25.648	-0.001	-0.001	0.000	0.000	0.000	0.000
42	A	40	PRO	0	0.011	0.027	20.121	0.002	0.002	0.000	0.000	0.000	0.000
43	A	41	VAL	0	0.017	0.010	19.826	-0.001	-0.001	0.000	0.000	0.000	0.000
44	A	42	ILE	0	-0.009	0.007	14.364	0.002	0.002	0.000	0.000	0.000	0.000
45	A	43	LYS	1	0.896	0.947	12.317	-0.007	-0.007	0.000	0.000	0.000	0.000
46	A	44	ARG	1	0.848	0.923	14.269	0.025	0.025	0.000	0.000	0.000	0.000
47	A	45	PRO	0	0.028	-0.006	10.151	-0.023	-0.023	0.000	0.000	0.000	0.000
48	A	46	VAL	0	0.012	0.010	9.338	-0.006	-0.006	0.000	0.000	0.000	0.000
49	A	47	GLY	0	-0.018	0.014	6.647	-0.121	-0.121	0.000	0.000	0.000	0.000
50	A	48	PRO	0	-0.057	-0.015	2.840	-3.086	-1.512	5.809	-1.714	-5.669	0.021
51	A	49	PRO	0	0.077	0.051	2.534	-2.458	-0.650	0.650	-0.743	-1.715	0.002
52	A	50	LYS	1	0.846	0.928	3.462	-0.503	-0.323	0.034	0.113	-0.327	0.000
53	A	51	PHE	0	-0.029	-0.019	5.985	-0.074	-0.074	0.000	0.000	0.000	0.000
54	A	52	LEU	0	0.016	0.027	6.743	-0.178	-0.178	0.000	0.000	0.000	0.000
55	A	53	ARG	1	0.744	0.829	9.394	0.263	0.263	0.000	0.000	0.000	0.000
56	A	54	VAL	0	-0.012	-0.003	11.797	0.027	0.027	0.000	0.000	0.000	0.000
57	A	55	ASN	0	-0.010	-0.011	15.553	-0.025	-0.025	0.000	0.000	0.000	0.000
58	A	56	LEU	0	0.049	0.026	18.165	0.012	0.012	0.000	0.000	0.000	0.000
59	A	57	LYS	1	0.844	0.917	20.621	0.065	0.065	0.000	0.000	0.000	0.000
60	A	58	ALA	0	0.057	0.022	24.283	0.003	0.003	0.000	0.000	0.000	0.000
61	A	59	SER	0	0.030	0.015	27.675	0.000	0.000	0.000	0.000	0.000	0.000
62	A	60	THR	0	-0.019	0.002	29.225	0.003	0.003	0.000	0.000	0.000	0.000
63	A	61	GLY	0	-0.007	-0.001	25.466	0.001	0.001	0.000	0.000	0.000	0.000
64	A	62	THR	0	-0.015	0.003	19.300	0.004	0.004	0.000	0.000	0.000	0.000
65	A	63	VAL	0	0.005	0.016	21.084	0.001	0.001	0.000	0.000	0.000	0.000
66	A	64	SER	0	-0.012	-0.024	15.669	0.006	0.006	0.000	0.000	0.000	0.000
67	A	65	LEU	0	-0.004	-0.001	16.074	0.008	0.008	0.000	0.000	0.000	0.000
68	A	66	ALA	0	0.015	0.016	11.364	-0.038	-0.038	0.000	0.000	0.000	0.000
69	A	67	VAL	0	0.010	0.000	11.860	0.040	0.040	0.000	0.000	0.000	0.000
70	A	68	GLN	0	0.010	-0.026	11.000	-0.027	-0.027	0.000	0.000	0.000	0.000
71	A	69	ARG	1	0.802	0.855	6.950	-0.059	-0.059	0.000	0.000	0.000	0.000
72	A	70	SER	0	0.002	0.004	11.311	0.003	0.003	0.000	0.000	0.000	0.000
73	A	71	ASN	0	0.039	0.008	13.315	-0.013	-0.013	0.000	0.000	0.000	0.000
74	A	72	LEU	0	0.032	0.024	15.128	-0.006	-0.006	0.000	0.000	0.000	0.000
75	A	73	ALA	0	0.001	0.025	16.056	-0.006	-0.006	0.000	0.000	0.000	0.000
76	A	74	VAL	0	0.003	-0.001	15.224	-0.014	-0.014	0.000	0.000	0.000	0.000
77	A	75	ALA	0	0.003	0.011	13.177	0.008	0.008	0.000	0.000	0.000	0.000
78	A	76	ALA	0	-0.017	-0.025	14.215	0.004	0.004	0.000	0.000	0.000	0.000
79	A	77	TYR	0	-0.054	-0.049	16.155	-0.006	-0.006	0.000	0.000	0.000	0.000
80	A	78	LEU	0	-0.003	0.016	15.585	-0.003	-0.003	0.000	0.000	0.000	0.000
81	A	79	ALA	0	0.032	0.014	18.351	0.006	0.006	0.000	0.000	0.000	0.000
82	A	80	LYS	1	0.862	0.928	21.923	0.041	0.041	0.000	0.000	0.000	0.000
83	A	81	ASN	0	0.066	0.023	24.631	0.004	0.004	0.000	0.000	0.000	0.000
84	A	82	ASN	0	0.021	0.003	27.316	0.003	0.003	0.000	0.000	0.000	0.000
85	A	83	ASN	0	-0.019	-0.002	29.155	0.003	0.003	0.000	0.000	0.000	0.000
86	A	84	LYS	1	0.819	0.896	27.716	0.029	0.029	0.000	0.000	0.000	0.000
87	A	85	GLN	0	0.072	0.049	24.487	-0.001	-0.001	0.000	0.000	0.000	0.000
88	A	86	PHE	0	0.013	-0.003	19.683	-0.003	-0.003	0.000	0.000	0.000	0.000
89	A	87	ARG	1	0.838	0.925	20.332	0.072	0.072	0.000	0.000	0.000	0.000
90	A	88	ALA	0	-0.002	0.004	16.140	-0.005	-0.005	0.000	0.000	0.000	0.000
91	A	89	TYR	0	0.004	-0.012	18.173	0.013	0.013	0.000	0.000	0.000	0.000
92	A	90	TYR	0	0.023	0.008	15.768	-0.017	-0.017	0.000	0.000	0.000	0.000
93	A	91	PHE	0	0.000	0.012	17.770	0.013	0.013	0.000	0.000	0.000	0.000
94	A	92	LYS	1	0.854	0.908	18.877	0.065	0.065	0.000	0.000	0.000	0.000
95	A	93	GLY	0	-0.001	0.001	19.370	0.004	0.004	0.000	0.000	0.000	0.000
96	A	94	PHE	0	-0.012	0.000	12.585	-0.006	-0.006	0.000	0.000	0.000	0.000
97	A	95	GLN	0	-0.021	-0.007	12.841	-0.023	-0.023	0.000	0.000	0.000	0.000
98	A	96	ILE	0	-0.041	-0.025	9.491	-0.002	-0.002	0.000	0.000	0.000	0.000
99	A	97	THR	0	0.036	0.016	8.268	0.005	0.005	0.000	0.000	0.000	0.000
100	A	98	THR	0	0.046	0.003	10.256	-0.051	-0.051	0.000	0.000	0.000	0.000
101	A	99	ASN	0	0.043	0.005	7.678	0.039	0.039	0.000	0.000	0.000	0.000
102	A	100	GLN	0	-0.016	-0.003	5.054	-0.056	-0.056	0.000	0.000	0.000	0.000
103	A	101	LEU	0	0.033	0.020	7.472	-0.068	-0.068	0.000	0.000	0.000	0.000
104	A	102	ASN	0	0.041	0.020	9.284	0.020	0.020	0.000	0.000	0.000	0.000
105	A	103	ASN	0	-0.053	-0.023	3.307	0.400	1.041	0.012	-0.264	-0.389	-0.001
106	A	104	LEU	0	-0.042	-0.012	7.281	0.005	0.005	0.000	0.000	0.000	0.000
107	A	105	PHE	0	-0.013	-0.018	9.301	0.088	0.088	0.000	0.000	0.000	0.000
108	A	106	PRO	0	0.072	0.057	10.732	0.041	0.041	0.000	0.000	0.000	0.000
109	A	107	GLU	-1	-0.789	-0.870	12.705	-0.115	-0.115	0.000	0.000	0.000	0.000
110	A	108	ALA	0	-0.035	-0.019	15.326	0.020	0.020	0.000	0.000	0.000	0.000
111	A	109	THR	0	-0.011	-0.012	12.829	-0.029	-0.029	0.000	0.000	0.000	0.000
112	A	110	GLY	0	0.008	0.009	14.214	0.030	0.030	0.000	0.000	0.000	0.000
113	A	111	VAL	0	0.040	0.001	16.032	-0.006	-0.006	0.000	0.000	0.000	0.000
114	A	112	SER	0	0.003	0.012	18.468	0.000	0.000	0.000	0.000	0.000	0.000
115	A	113	ASN	0	-0.058	-0.025	18.150	0.012	0.012	0.000	0.000	0.000	0.000
116	A	114	GLN	0	0.000	0.001	13.425	-0.023	-0.023	0.000	0.000	0.000	0.000
117	A	115	GLN	0	0.018	0.018	18.487	0.013	0.013	0.000	0.000	0.000	0.000
118	A	116	GLU	-1	-0.808	-0.880	19.907	-0.098	-0.098	0.000	0.000	0.000	0.000
119	A	117	LEU	0	-0.033	-0.010	20.766	0.010	0.010	0.000	0.000	0.000	0.000
120	A	118	GLY	0	0.020	0.003	23.232	0.000	0.000	0.000	0.000	0.000	0.000
121	A	119	TYR	0	-0.004	-0.026	25.055	0.003	0.003	0.000	0.000	0.000	0.000
122	A	120	GLY	0	0.038	0.005	22.418	-0.007	-0.007	0.000	0.000	0.000	0.000
123	A	121	GLU	-1	-0.903	-0.977	18.774	-0.076	-0.076	0.000	0.000	0.000	0.000
124	A	122	SER	0	-0.019	0.002	22.074	0.003	0.003	0.000	0.000	0.000	0.000
125	A	123	TYR	0	0.030	-0.029	24.806	0.000	0.000	0.000	0.000	0.000	0.000
126	A	124	PRO	0	-0.022	-0.018	28.065	0.001	0.001	0.000	0.000	0.000	0.000
127	A	125	GLN	0	0.032	0.031	26.512	-0.002	-0.002	0.000	0.000	0.000	0.000
128	A	126	ILE	0	0.038	0.026	23.600	0.001	0.001	0.000	0.000	0.000	0.000
129	A	127	GLN	0	0.021	0.008	27.975	0.002	0.002	0.000	0.000	0.000	0.000
130	A	128	ASN	0	-0.068	-0.022	31.533	0.001	0.001	0.000	0.000	0.000	0.000
131	A	129	ALA	0	0.017	0.012	29.115	0.002	0.002	0.000	0.000	0.000	0.000
132	A	130	ALA	0	-0.029	-0.022	30.641	0.001	0.001	0.000	0.000	0.000	0.000
133	A	131	GLY	0	-0.027	0.001	32.392	0.002	0.002	0.000	0.000	0.000	0.000
134	A	132	VAL	0	-0.052	-0.020	33.805	0.002	0.002	0.000	0.000	0.000	0.000
135	A	133	THR	0	0.006	-0.031	33.766	-0.002	-0.002	0.000	0.000	0.000	0.000
136	A	134	ARG	1	0.904	0.931	29.235	0.040	0.040	0.000	0.000	0.000	0.000
137	A	135	GLN	0	-0.009	-0.006	32.889	-0.001	-0.001	0.000	0.000	0.000	0.000
138	A	136	GLN	0	0.032	0.030	36.328	0.000	0.000	0.000	0.000	0.000	0.000
139	A	137	ALA	0	0.007	0.023	32.597	0.001	0.001	0.000	0.000	0.000	0.000
140	A	138	GLY	0	0.003	-0.006	34.491	0.001	0.001	0.000	0.000	0.000	0.000
141	A	139	LEU	0	-0.052	-0.040	28.588	-0.003	-0.003	0.000	0.000	0.000	0.000
142	A	140	GLY	0	0.059	0.003	30.523	0.003	0.003	0.000	0.000	0.000	0.000
143	A	141	ILE	0	0.005	0.003	27.895	-0.003	-0.003	0.000	0.000	0.000	0.000
144	A	142	LYS	1	0.818	0.897	30.403	0.025	0.025	0.000	0.000	0.000	0.000
145	A	143	LYS	1	0.849	0.923	32.328	0.029	0.029	0.000	0.000	0.000	0.000
146	A	144	LEU	0	0.001	0.014	24.569	-0.002	-0.002	0.000	0.000	0.000	0.000
147	A	145	ALA	0	0.004	-0.007	28.378	-0.003	-0.003	0.000	0.000	0.000	0.000
148	A	146	GLU	-1	-0.797	-0.878	29.755	-0.032	-0.032	0.000	0.000	0.000	0.000
149	A	147	SER	0	-0.010	0.003	29.201	-0.001	-0.001	0.000	0.000	0.000	0.000
150	A	148	MET	0	-0.017	0.002	24.696	-0.004	-0.004	0.000	0.000	0.000	0.000
151	A	149	THR	0	-0.056	-0.063	27.734	-0.002	-0.002	0.000	0.000	0.000	0.000
152	A	150	LYS	1	0.794	0.894	30.361	0.037	0.037	0.000	0.000	0.000	0.000
153	A	151	VAL	0	0.014	0.003	24.898	-0.001	-0.001	0.000	0.000	0.000	0.000
154	A	152	ASN	0	-0.072	-0.034	25.942	-0.003	-0.003	0.000	0.000	0.000	0.000
155	A	153	GLY	0	0.013	0.016	26.969	0.005	0.005	0.000	0.000	0.000	0.000
156	A	154	VAL	0	0.003	0.015	28.507	0.006	0.006	0.000	0.000	0.000	0.000
157	A	155	ALA	0	0.010	-0.008	29.246	-0.003	-0.003	0.000	0.000	0.000	0.000
158	A	156	ARG	1	0.730	0.821	25.735	0.062	0.062	0.000	0.000	0.000	0.000
159	A	157	VAL	0	0.027	0.019	29.232	0.001	0.001	0.000	0.000	0.000	0.000
160	A	158	GLU	-1	-0.830	-0.894	28.580	-0.055	-0.055	0.000	0.000	0.000	0.000
161	A	159	LYS	1	0.921	0.943	29.748	0.031	0.031	0.000	0.000	0.000	0.000
162	A	160	ASP	-1	-0.811	-0.899	31.456	-0.036	-0.036	0.000	0.000	0.000	0.000
163	A	161	GLU	-1	-0.699	-0.793	24.905	-0.075	-0.075	0.000	0.000	0.000	0.000
164	A	162	ALA	0	0.008	0.020	26.680	-0.004	-0.004	0.000	0.000	0.000	0.000
165	A	163	LEU	0	0.015	0.006	27.891	-0.001	-0.001	0.000	0.000	0.000	0.000
166	A	164	PHE	0	0.023	-0.002	22.440	-0.002	-0.002	0.000	0.000	0.000	0.000
167	A	165	LEU	0	-0.033	-0.021	21.501	-0.004	-0.004	0.000	0.000	0.000	0.000
168	A	166	LEU	0	-0.025	-0.015	24.395	-0.002	-0.002	0.000	0.000	0.000	0.000
169	A	167	ILE	0	0.032	0.017	26.768	0.000	0.000	0.000	0.000	0.000	0.000
170	A	168	VAL	0	-0.022	-0.010	21.297	-0.001	-0.001	0.000	0.000	0.000	0.000
171	A	169	VAL	0	-0.015	-0.013	20.862	-0.004	-0.004	0.000	0.000	0.000	0.000
172	A	170	GLN	0	-0.001	-0.025	22.590	0.001	0.001	0.000	0.000	0.000	0.000
173	A	171	MET	0	-0.025	0.007	24.978	0.003	0.003	0.000	0.000	0.000	0.000
174	A	172	VAL	0	-0.022	0.005	18.567	-0.001	-0.001	0.000	0.000	0.000	0.000
175	A	173	GLY	0	0.041	0.026	19.348	-0.001	-0.001	0.000	0.000	0.000	0.000
176	A	174	GLU	-1	-0.794	-0.868	20.327	-0.044	-0.044	0.000	0.000	0.000	0.000
177	A	175	ALA	0	0.013	0.010	23.659	0.004	0.004	0.000	0.000	0.000	0.000
178	A	176	ALA	0	0.013	0.021	19.129	0.003	0.003	0.000	0.000	0.000	0.000
179	A	177	ARG	1	0.820	0.898	19.266	0.055	0.055	0.000	0.000	0.000	0.000
180	A	178	PHE	0	-0.011	-0.003	22.381	0.005	0.005	0.000	0.000	0.000	0.000
181	A	179	LYS	1	0.903	0.940	26.014	0.030	0.030	0.000	0.000	0.000	0.000
182	A	180	TYR	0	0.031	0.019	27.580	0.000	0.000	0.000	0.000	0.000	0.000
183	A	181	ILE	0	0.003	0.005	26.857	0.001	0.001	0.000	0.000	0.000	0.000
184	A	182	GLU	-1	-0.711	-0.819	25.965	-0.037	-0.037	0.000	0.000	0.000	0.000
185	A	183	ASN	0	0.008	-0.027	28.357	0.000	0.000	0.000	0.000	0.000	0.000
186	A	184	LEU	0	0.013	0.025	31.792	0.002	0.002	0.000	0.000	0.000	0.000
187	A	185	VAL	0	0.029	0.020	29.543	0.001	0.001	0.000	0.000	0.000	0.000
188	A	186	LEU	0	-0.085	-0.046	29.362	0.001	0.001	0.000	0.000	0.000	0.000
189	A	187	ASN	0	-0.054	-0.044	32.964	0.003	0.003	0.000	0.000	0.000	0.000
190	A	188	ASN	0	-0.012	-0.004	35.505	0.002	0.002	0.000	0.000	0.000	0.000
191	A	189	PHE	0	-0.013	0.020	30.017	0.000	0.000	0.000	0.000	0.000	0.000
192	A	190	ASP	-1	-0.792	-0.896	35.083	-0.022	-0.022	0.000	0.000	0.000	0.000
193	A	191	THR	0	-0.042	-0.014	38.039	0.001	0.001	0.000	0.000	0.000	0.000
194	A	192	ALA	0	0.037	-0.004	38.853	-0.001	-0.001	0.000	0.000	0.000	0.000
195	A	193	LYS	1	0.849	0.918	40.055	0.022	0.022	0.000	0.000	0.000	0.000
196	A	194	GLU	-1	-0.796	-0.866	34.049	-0.035	-0.035	0.000	0.000	0.000	0.000
197	A	195	VAL	0	-0.009	0.001	33.540	0.001	0.001	0.000	0.000	0.000	0.000
198	A	196	GLU	-1	-0.784	-0.853	35.528	-0.027	-0.027	0.000	0.000	0.000	0.000
199	A	197	PRO	0	0.046	0.017	38.192	0.001	0.001	0.000	0.000	0.000	0.000
200	A	198	VAL	0	-0.023	-0.006	32.433	0.000	0.000	0.000	0.000	0.000	0.000
201	A	199	PRO	0	0.007	0.000	35.252	0.000	0.000	0.000	0.000	0.000	0.000
202	A	200	ASP	-1	-0.818	-0.922	35.656	-0.026	-0.026	0.000	0.000	0.000	0.000
203	A	201	ARG	1	0.937	0.971	35.647	0.020	0.020	0.000	0.000	0.000	0.000
204	A	202	VAL	0	0.005	0.013	30.294	0.000	0.000	0.000	0.000	0.000	0.000
205	A	203	ILE	0	-0.013	0.001	31.216	-0.002	-0.002	0.000	0.000	0.000	0.000
206	A	204	ILE	0	0.003	0.009	32.474	-0.001	-0.001	0.000	0.000	0.000	0.000
207	A	205	LEU	0	0.006	0.016	29.346	0.000	0.000	0.000	0.000	0.000	0.000
208	A	206	GLU	-1	-0.777	-0.874	27.096	-0.042	-0.042	0.000	0.000	0.000	0.000
209	A	207	ASN	0	-0.096	-0.035	27.290	-0.003	-0.003	0.000	0.000	0.000	0.000
210	A	208	ASN	0	-0.048	-0.053	29.181	0.002	0.002	0.000	0.000	0.000	0.000
211	A	209	TRP	0	0.012	0.024	18.575	0.001	0.001	0.000	0.000	0.000	0.000
212	A	210	GLY	0	0.064	0.026	24.823	0.002	0.002	0.000	0.000	0.000	0.000
213	A	211	LEU	0	-0.057	-0.012	25.643	0.001	0.001	0.000	0.000	0.000	0.000
214	A	212	LEU	0	0.080	0.023	28.181	0.001	0.001	0.000	0.000	0.000	0.000
215	A	213	SER	0	0.007	-0.008	24.132	0.001	0.001	0.000	0.000	0.000	0.000
216	A	214	ARG	1	0.863	0.927	26.194	0.027	0.027	0.000	0.000	0.000	0.000
217	A	215	ALA	0	0.019	0.015	28.184	0.001	0.001	0.000	0.000	0.000	0.000
218	A	216	ALA	0	0.038	0.011	27.919	0.001	0.001	0.000	0.000	0.000	0.000
219	A	217	LYS	1	0.825	0.902	24.837	0.020	0.020	0.000	0.000	0.000	0.000
220	A	218	THR	0	-0.023	-0.011	28.792	0.000	0.000	0.000	0.000	0.000	0.000
221	A	219	ALA	0	-0.004	0.022	32.212	0.000	0.000	0.000	0.000	0.000	0.000
222	A	220	ASN	0	-0.062	-0.037	33.708	0.000	0.000	0.000	0.000	0.000	0.000
223	A	221	ASN	0	0.005	0.000	35.053	0.000	0.000	0.000	0.000	0.000	0.000
224	A	222	GLY	0	0.021	0.020	33.582	0.000	0.000	0.000	0.000	0.000	0.000
225	A	223	VAL	0	0.002	0.007	34.639	-0.001	-0.001	0.000	0.000	0.000	0.000
226	A	224	PHE	0	-0.004	-0.018	31.656	0.000	0.000	0.000	0.000	0.000	0.000
227	A	225	GLN	0	0.028	0.017	35.957	0.000	0.000	0.000	0.000	0.000	0.000
228	A	226	THR	0	-0.031	-0.025	37.817	0.000	0.000	0.000	0.000	0.000	0.000
229	A	227	PRO	0	-0.022	-0.009	38.182	-0.001	-0.001	0.000	0.000	0.000	0.000
230	A	228	LEU	0	-0.021	0.012	33.637	0.000	0.000	0.000	0.000	0.000	0.000
231	A	229	VAL	0	0.010	-0.012	37.831	0.001	0.001	0.000	0.000	0.000	0.000
232	A	230	LEU	0	-0.021	0.015	33.182	-0.001	-0.001	0.000	0.000	0.000	0.000
233	A	231	THR	0	0.073	0.026	35.569	0.000	0.000	0.000	0.000	0.000	0.000
234	A	232	SER	0	0.014	-0.015	33.118	-0.001	-0.001	0.000	0.000	0.000	0.000
235	A	233	TYR	0	0.037	0.019	29.566	0.001	0.001	0.000	0.000	0.000	0.000
236	A	234	ALA	0	-0.030	-0.007	33.776	0.000	0.000	0.000	0.000	0.000	0.000
237	A	235	VAL	0	-0.010	-0.005	35.751	0.000	0.000	0.000	0.000	0.000	0.000
238	A	236	PRO	0	0.016	0.016	38.672	0.001	0.001	0.000	0.000	0.000	0.000
239	A	237	GLY	0	0.012	0.001	40.869	0.001	0.001	0.000	0.000	0.000	0.000
240	A	238	VAL	0	-0.029	0.003	40.409	0.001	0.001	0.000	0.000	0.000	0.000
241	A	239	GLU	-1	-0.899	-0.971	39.818	-0.020	-0.020	0.000	0.000	0.000	0.000
242	A	240	TRP	0	-0.049	-0.035	34.117	0.000	0.000	0.000	0.000	0.000	0.000
243	A	241	ARG	1	0.939	0.980	38.276	0.017	0.017	0.000	0.000	0.000	0.000
244	A	242	VAL	0	-0.024	-0.001	35.229	0.000	0.000	0.000	0.000	0.000	0.000
245	A	243	THR	0	-0.052	-0.057	38.680	0.000	0.000	0.000	0.000	0.000	0.000
246	A	244	THR	0	-0.033	-0.038	36.246	0.000	0.000	0.000	0.000	0.000	0.000
247	A	245	VAL	0	0.001	-0.013	29.986	-0.001	-0.001	0.000	0.000	0.000	0.000
248	A	246	ALA	0	-0.014	-0.006	32.064	-0.001	-0.001	0.000	0.000	0.000	0.000
249	A	247	GLU	-1	-0.758	-0.839	34.221	-0.019	-0.019	0.000	0.000	0.000	0.000
250	A	248	VAL	0	-0.011	-0.010	30.940	-0.001	-0.001	0.000	0.000	0.000	0.000
251	A	249	GLU	-1	-0.877	-0.926	30.614	-0.026	-0.026	0.000	0.000	0.000	0.000
252	A	250	ILE	0	0.024	0.010	25.036	-0.002	-0.002	0.000	0.000	0.000	0.000
253	A	251	GLY	0	-0.035	-0.011	23.985	0.000	0.000	0.000	0.000	0.000	0.000
254	A	252	ILE	0	-0.066	-0.038	17.523	0.000	0.000	0.000	0.000	0.000	0.000
255	A	253	PHE	0	0.023	0.019	21.807	-0.001	-0.001	0.000	0.000	0.000	0.000
256	A	254	LEU	0	0.030	0.016	18.458	0.003	0.003	0.000	0.000	0.000	0.000
257	A	255	ASN	0	-0.002	-0.004	17.675	-0.001	-0.001	0.000	0.000	0.000	0.000
258	A	256	VAL	0	0.020	0.008	19.573	0.001	0.001	0.000	0.000	0.000	0.000
259	A	257	ASP	-1	-0.850	-0.879	20.352	-0.016	-0.016	0.000	0.000	0.000	0.000

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