FMO DATABASE

FMODB ID: R5Z28

Calculation Name: 2D42-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2D42

Chain ID: A

ChEMBL ID:

UniProt ID: Q6L5X8

Base Structure: X-ray

Registration Date: 2023-06-20

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	249
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2615308.84475
FMO2-HF: Nuclear repulsion	2519649.070689
FMO2-HF: Total energy	-95659.774061
FMO2-MP2: Total energy	-95943.05709

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.
-15.118	-12.524	15.279	-9.293	-8.581	-0.066

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 : 0.042 / 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	4	ILE	0	0.016	0.010	3.876	-0.032	2.239	-0.004	-1.181	-1.086	0.005
4	A	5	ASN	0	0.021	0.002	5.885	0.032	0.032	0.000	0.000	0.000	0.000
5	A	6	LEU	0	0.059	0.010	8.337	0.176	0.176	0.000	0.000	0.000	0.000
6	A	7	LEU	0	0.005	0.008	11.757	0.086	0.086	0.000	0.000	0.000	0.000
7	A	8	ARG	1	0.868	0.924	9.556	-0.119	-0.119	0.000	0.000	0.000	0.000
8	A	9	GLU	-1	-0.813	-0.883	9.076	-0.106	-0.106	0.000	0.000	0.000	0.000
9	A	10	LEU	0	-0.013	-0.006	12.350	0.042	0.042	0.000	0.000	0.000	0.000
10	A	11	GLU	-1	-0.865	-0.907	14.425	0.092	0.092	0.000	0.000	0.000	0.000
11	A	12	ILE	0	-0.024	-0.011	10.945	0.034	0.034	0.000	0.000	0.000	0.000
12	A	13	TYR	0	0.051	0.023	15.259	0.014	0.014	0.000	0.000	0.000	0.000
13	A	14	GLY	0	0.017	0.001	17.646	0.010	0.010	0.000	0.000	0.000	0.000
14	A	15	MET	0	-0.025	-0.021	17.547	0.015	0.015	0.000	0.000	0.000	0.000
15	A	16	GLN	0	-0.018	-0.004	18.381	0.011	0.011	0.000	0.000	0.000	0.000
16	A	17	TYR	0	0.003	0.006	20.770	-0.001	-0.001	0.000	0.000	0.000	0.000
17	A	18	ALA	0	-0.016	-0.015	23.242	0.000	0.000	0.000	0.000	0.000	0.000
18	A	19	ASN	0	0.017	0.012	23.590	0.004	0.004	0.000	0.000	0.000	0.000
19	A	20	SER	0	-0.042	-0.008	24.849	-0.003	-0.003	0.000	0.000	0.000	0.000
20	A	21	HIS	1	0.866	0.927	26.491	0.015	0.015	0.000	0.000	0.000	0.000
21	A	22	GLN	0	-0.058	-0.012	28.878	0.001	0.001	0.000	0.000	0.000	0.000
22	A	23	TYR	0	-0.048	-0.033	27.990	-0.006	-0.006	0.000	0.000	0.000	0.000
23	A	24	THR	0	0.009	0.013	27.452	0.008	0.008	0.000	0.000	0.000	0.000
24	A	25	TYR	0	0.004	-0.021	19.258	-0.004	-0.004	0.000	0.000	0.000	0.000
25	A	26	GLY	0	-0.005	0.003	24.806	0.009	0.009	0.000	0.000	0.000	0.000
26	A	27	SER	0	-0.007	-0.008	21.923	-0.001	-0.001	0.000	0.000	0.000	0.000
27	A	28	SER	0	0.032	0.020	18.186	0.005	0.005	0.000	0.000	0.000	0.000
28	A	29	TYR	0	0.016	0.021	19.260	0.005	0.005	0.000	0.000	0.000	0.000
29	A	30	SER	0	0.092	0.042	19.090	-0.018	-0.018	0.000	0.000	0.000	0.000
30	A	31	ASP	-1	-0.796	-0.861	20.598	-0.117	-0.117	0.000	0.000	0.000	0.000
31	A	32	ASP	-1	-0.891	-0.952	24.131	-0.153	-0.153	0.000	0.000	0.000	0.000
32	A	33	THR	0	-0.078	-0.059	25.838	0.002	0.002	0.000	0.000	0.000	0.000
33	A	34	ASN	0	-0.081	-0.056	24.954	-0.014	-0.014	0.000	0.000	0.000	0.000
34	A	35	PRO	0	-0.005	0.017	21.184	-0.010	-0.010	0.000	0.000	0.000	0.000
35	A	36	ILE	0	-0.010	-0.006	15.680	-0.019	-0.019	0.000	0.000	0.000	0.000
36	A	37	ARG	1	0.914	0.962	17.902	0.276	0.276	0.000	0.000	0.000	0.000
37	A	38	ILE	0	0.035	0.020	12.277	-0.015	-0.015	0.000	0.000	0.000	0.000
38	A	39	ALA	0	-0.017	-0.011	16.344	0.046	0.046	0.000	0.000	0.000	0.000
39	A	40	GLY	0	0.004	-0.008	17.745	-0.041	-0.041	0.000	0.000	0.000	0.000
40	A	41	LEU	0	-0.022	-0.013	14.549	-0.018	-0.018	0.000	0.000	0.000	0.000
41	A	42	ASP	-1	-0.864	-0.931	15.626	-0.410	-0.410	0.000	0.000	0.000	0.000
42	A	43	ALA	0	-0.026	-0.020	14.171	-0.123	-0.123	0.000	0.000	0.000	0.000
43	A	44	ARG	1	0.863	0.919	15.144	0.541	0.541	0.000	0.000	0.000	0.000
44	A	45	ILE	0	0.035	0.012	15.662	-0.052	-0.052	0.000	0.000	0.000	0.000
45	A	46	PRO	0	-0.070	-0.026	15.180	0.034	0.034	0.000	0.000	0.000	0.000
46	A	47	ASP	-1	-0.802	-0.893	18.253	-0.134	-0.134	0.000	0.000	0.000	0.000
47	A	48	PRO	0	-0.005	-0.012	20.377	-0.005	-0.005	0.000	0.000	0.000	0.000
48	A	49	ILE	0	0.025	0.013	22.636	0.011	0.011	0.000	0.000	0.000	0.000
49	A	50	VAL	0	-0.022	-0.001	23.205	0.002	0.002	0.000	0.000	0.000	0.000
50	A	51	THR	0	0.042	0.022	24.829	0.007	0.007	0.000	0.000	0.000	0.000
51	A	52	ASP	-1	-0.907	-0.950	23.229	-0.096	-0.096	0.000	0.000	0.000	0.000
52	A	53	PRO	0	-0.032	-0.005	26.527	-0.001	-0.001	0.000	0.000	0.000	0.000
53	A	54	VAL	0	-0.021	-0.009	29.065	-0.007	-0.007	0.000	0.000	0.000	0.000
54	A	55	ASN	0	-0.059	-0.032	30.346	0.013	0.013	0.000	0.000	0.000	0.000
55	A	56	HIS	0	-0.043	-0.035	33.468	-0.002	-0.002	0.000	0.000	0.000	0.000
56	A	57	ILE	0	-0.011	-0.001	32.504	0.005	0.005	0.000	0.000	0.000	0.000
57	A	58	VAL	0	-0.015	-0.010	37.155	-0.002	-0.002	0.000	0.000	0.000	0.000
58	A	59	LEU	0	-0.006	0.009	36.660	0.000	0.000	0.000	0.000	0.000	0.000
59	A	60	ASP	-1	-0.779	-0.866	40.395	-0.041	-0.041	0.000	0.000	0.000	0.000
60	A	61	ARG	1	0.917	0.967	44.175	0.029	0.029	0.000	0.000	0.000	0.000
61	A	62	ARG	1	0.800	0.878	47.143	0.039	0.039	0.000	0.000	0.000	0.000
62	A	63	ILE	0	-0.018	-0.025	51.001	0.001	0.001	0.000	0.000	0.000	0.000
63	A	64	ILE	0	0.011	0.028	54.596	0.000	0.000	0.000	0.000	0.000	0.000
64	A	65	THR	0	-0.006	-0.020	57.538	0.001	0.001	0.000	0.000	0.000	0.000
65	A	66	ASN	0	-0.017	-0.001	60.821	0.000	0.000	0.000	0.000	0.000	0.000
66	A	67	THR	0	0.011	-0.011	64.156	0.000	0.000	0.000	0.000	0.000	0.000
67	A	68	THR	0	-0.039	-0.027	66.938	0.001	0.001	0.000	0.000	0.000	0.000
68	A	69	SER	0	0.035	-0.009	69.363	0.000	0.000	0.000	0.000	0.000	0.000
69	A	70	ASN	0	0.010	0.020	70.203	0.001	0.001	0.000	0.000	0.000	0.000
70	A	71	SER	0	0.011	0.008	65.216	0.000	0.000	0.000	0.000	0.000	0.000
71	A	72	LEU	0	-0.021	0.006	61.838	0.000	0.000	0.000	0.000	0.000	0.000
72	A	73	GLU	-1	-0.781	-0.872	60.494	-0.030	-0.030	0.000	0.000	0.000	0.000
73	A	74	GLY	0	-0.004	-0.005	58.235	0.001	0.001	0.000	0.000	0.000	0.000
74	A	75	VAL	0	-0.009	-0.016	52.847	0.000	0.000	0.000	0.000	0.000	0.000
75	A	76	PHE	0	-0.030	0.004	49.965	0.001	0.001	0.000	0.000	0.000	0.000
76	A	77	SER	0	0.020	-0.009	48.816	-0.002	-0.002	0.000	0.000	0.000	0.000
77	A	78	PHE	0	-0.032	-0.008	44.284	0.002	0.002	0.000	0.000	0.000	0.000
78	A	79	SER	0	0.005	-0.015	42.623	-0.003	-0.003	0.000	0.000	0.000	0.000
79	A	80	ASN	0	-0.042	-0.009	39.847	0.002	0.002	0.000	0.000	0.000	0.000
80	A	81	ALA	0	0.025	0.019	36.388	-0.003	-0.003	0.000	0.000	0.000	0.000
81	A	82	TYR	0	0.014	0.004	30.869	0.007	0.007	0.000	0.000	0.000	0.000
82	A	83	THR	0	-0.055	-0.034	28.670	-0.005	-0.005	0.000	0.000	0.000	0.000
83	A	84	SER	0	0.016	0.017	27.374	0.006	0.006	0.000	0.000	0.000	0.000
84	A	85	ARG	1	0.806	0.860	22.309	0.130	0.130	0.000	0.000	0.000	0.000
85	A	86	THR	0	-0.019	-0.025	20.320	0.000	0.000	0.000	0.000	0.000	0.000
86	A	87	SER	0	-0.047	-0.046	16.779	0.015	0.015	0.000	0.000	0.000	0.000
87	A	88	SER	0	-0.011	-0.021	13.178	-0.026	-0.026	0.000	0.000	0.000	0.000
88	A	89	GLN	0	-0.033	-0.025	8.725	0.152	0.152	0.000	0.000	0.000	0.000
89	A	90	THR	0	-0.015	-0.006	5.282	0.158	0.158	0.000	0.000	0.000	0.000
90	A	91	ARG	1	0.733	0.840	3.231	0.630	1.506	0.012	-0.446	-0.442	-0.001
91	A	92	ASP	-1	-0.830	-0.892	1.840	-13.855	-16.762	13.209	-5.483	-4.819	-0.046
92	A	93	GLY	0	0.036	-0.007	3.351	2.374	2.635	0.024	0.026	-0.312	0.001
93	A	94	VAL	0	-0.026	-0.001	5.908	-0.194	-0.194	0.000	0.000	0.000	0.000
94	A	95	THR	0	0.036	-0.002	8.217	0.301	0.301	0.000	0.000	0.000	0.000
95	A	96	ALA	0	0.004	0.005	10.434	0.071	0.071	0.000	0.000	0.000	0.000
96	A	97	GLY	0	0.022	0.015	12.336	0.092	0.092	0.000	0.000	0.000	0.000
97	A	98	THR	0	-0.060	-0.038	13.618	0.081	0.081	0.000	0.000	0.000	0.000
98	A	99	ASN	0	0.013	0.026	11.849	-0.195	-0.195	0.000	0.000	0.000	0.000
99	A	100	ILE	0	0.029	0.008	13.727	0.081	0.081	0.000	0.000	0.000	0.000
100	A	101	THR	0	-0.022	-0.007	14.547	-0.104	-0.104	0.000	0.000	0.000	0.000
101	A	102	GLY	0	0.016	0.019	15.981	0.048	0.048	0.000	0.000	0.000	0.000
102	A	103	LYS	1	0.828	0.894	17.648	0.279	0.279	0.000	0.000	0.000	0.000
103	A	104	TYR	0	-0.002	-0.001	14.635	-0.008	-0.008	0.000	0.000	0.000	0.000
104	A	105	PHE	0	0.002	-0.023	20.223	0.038	0.038	0.000	0.000	0.000	0.000
105	A	106	ALA	0	0.036	0.024	20.554	-0.023	-0.023	0.000	0.000	0.000	0.000
106	A	107	ASN	0	-0.046	-0.029	22.702	0.017	0.017	0.000	0.000	0.000	0.000
107	A	108	LEU	0	0.012	0.033	21.216	0.000	0.000	0.000	0.000	0.000	0.000
108	A	109	PHE	0	-0.012	-0.007	25.164	0.011	0.011	0.000	0.000	0.000	0.000
109	A	110	PHE	0	0.030	0.008	25.776	-0.003	-0.003	0.000	0.000	0.000	0.000
110	A	111	GLU	-1	-0.871	-0.944	28.759	-0.072	-0.072	0.000	0.000	0.000	0.000
111	A	112	GLN	0	-0.066	-0.052	29.517	0.009	0.009	0.000	0.000	0.000	0.000
112	A	113	VAL	0	-0.044	-0.015	32.308	0.006	0.006	0.000	0.000	0.000	0.000
113	A	114	GLY	0	-0.036	0.001	33.686	0.001	0.001	0.000	0.000	0.000	0.000
114	A	115	LEU	0	-0.006	0.007	32.842	-0.001	-0.001	0.000	0.000	0.000	0.000
115	A	116	SER	0	0.000	-0.013	29.964	-0.005	-0.005	0.000	0.000	0.000	0.000
116	A	117	GLY	0	0.024	0.009	28.678	0.008	0.008	0.000	0.000	0.000	0.000
117	A	118	ARG	1	0.830	0.930	26.177	0.179	0.179	0.000	0.000	0.000	0.000
118	A	119	ILE	0	0.030	0.038	20.289	0.005	0.005	0.000	0.000	0.000	0.000
119	A	120	ALA	0	0.012	-0.010	22.912	-0.011	-0.011	0.000	0.000	0.000	0.000
120	A	121	PHE	0	0.029	0.016	15.518	0.020	0.020	0.000	0.000	0.000	0.000
121	A	122	GLU	-1	-0.819	-0.902	18.016	-0.301	-0.301	0.000	0.000	0.000	0.000
122	A	123	GLY	0	0.047	0.041	13.869	0.010	0.010	0.000	0.000	0.000	0.000
123	A	124	ALA	0	-0.003	0.019	11.768	0.037	0.037	0.000	0.000	0.000	0.000
124	A	125	VAL	0	0.063	0.046	8.817	-0.150	-0.150	0.000	0.000	0.000	0.000
125	A	126	THR	0	0.002	-0.016	8.250	-0.408	-0.408	0.000	0.000	0.000	0.000
126	A	127	ASN	0	-0.048	-0.049	7.057	0.147	0.147	0.000	0.000	0.000	0.000
127	A	128	GLU	-1	-0.801	-0.906	2.467	-3.904	-1.811	2.038	-2.209	-1.922	-0.025
128	A	129	ASN	0	-0.065	-0.024	6.571	0.431	0.431	0.000	0.000	0.000	0.000
129	A	130	LYS	1	0.929	0.958	10.320	0.099	0.099	0.000	0.000	0.000	0.000
130	A	131	TYR	0	0.033	0.026	11.819	0.031	0.031	0.000	0.000	0.000	0.000
131	A	132	THR	0	-0.035	-0.014	15.561	0.022	0.022	0.000	0.000	0.000	0.000
132	A	133	LEU	0	-0.034	-0.006	19.195	-0.005	-0.005	0.000	0.000	0.000	0.000
133	A	134	ASP	-1	-0.794	-0.848	22.151	-0.134	-0.134	0.000	0.000	0.000	0.000
134	A	135	ALA	0	-0.003	-0.018	25.705	-0.006	-0.006	0.000	0.000	0.000	0.000
135	A	136	THR	0	0.005	-0.002	27.759	0.007	0.007	0.000	0.000	0.000	0.000
136	A	137	GLN	0	-0.011	0.012	30.104	-0.004	-0.004	0.000	0.000	0.000	0.000
137	A	138	ASP	-1	-0.811	-0.891	33.034	-0.080	-0.080	0.000	0.000	0.000	0.000
138	A	139	PHE	0	-0.005	0.002	33.577	0.001	0.001	0.000	0.000	0.000	0.000
139	A	140	ARG	1	0.826	0.882	38.499	0.083	0.083	0.000	0.000	0.000	0.000
140	A	141	ASP	-1	-0.783	-0.817	41.796	-0.069	-0.069	0.000	0.000	0.000	0.000
141	A	142	SER	0	-0.043	-0.037	44.756	0.003	0.003	0.000	0.000	0.000	0.000
142	A	143	GLN	0	-0.001	-0.006	48.520	-0.002	-0.002	0.000	0.000	0.000	0.000
143	A	144	THR	0	0.010	0.003	51.022	0.001	0.001	0.000	0.000	0.000	0.000
144	A	145	ILE	0	-0.025	-0.003	54.705	0.000	0.000	0.000	0.000	0.000	0.000
145	A	146	ARG	1	0.889	0.937	56.746	0.028	0.028	0.000	0.000	0.000	0.000
146	A	147	VAL	0	0.003	-0.007	59.046	0.000	0.000	0.000	0.000	0.000	0.000
147	A	148	PRO	0	0.009	-0.002	61.567	0.001	0.001	0.000	0.000	0.000	0.000
148	A	149	PRO	0	0.032	0.019	64.862	0.000	0.000	0.000	0.000	0.000	0.000
149	A	150	PHE	0	-0.024	0.008	66.949	0.000	0.000	0.000	0.000	0.000	0.000
150	A	151	HIS	1	0.844	0.914	61.890	0.021	0.021	0.000	0.000	0.000	0.000
151	A	152	ARG	1	0.878	0.941	57.354	0.020	0.020	0.000	0.000	0.000	0.000
152	A	153	ALA	0	0.039	0.031	55.760	0.000	0.000	0.000	0.000	0.000	0.000
153	A	154	THR	0	-0.015	-0.021	51.336	0.000	0.000	0.000	0.000	0.000	0.000
154	A	155	GLY	0	0.022	0.018	50.492	0.000	0.000	0.000	0.000	0.000	0.000
155	A	156	VAL	0	-0.037	-0.029	44.352	0.001	0.001	0.000	0.000	0.000	0.000
156	A	157	TYR	0	-0.055	-0.057	41.361	-0.001	-0.001	0.000	0.000	0.000	0.000
157	A	158	THR	0	-0.006	-0.021	39.584	0.001	0.001	0.000	0.000	0.000	0.000
158	A	159	LEU	0	0.017	0.014	33.755	-0.003	-0.003	0.000	0.000	0.000	0.000
159	A	160	GLU	-1	-0.774	-0.860	33.754	-0.069	-0.069	0.000	0.000	0.000	0.000
160	A	161	GLN	0	0.008	-0.002	29.267	-0.013	-0.013	0.000	0.000	0.000	0.000
161	A	162	GLY	0	0.043	0.031	28.674	0.008	0.008	0.000	0.000	0.000	0.000
162	A	163	ALA	0	-0.025	-0.028	24.816	-0.006	-0.006	0.000	0.000	0.000	0.000
163	A	164	PHE	0	0.034	0.004	19.067	-0.002	-0.002	0.000	0.000	0.000	0.000
164	A	165	GLU	-1	-0.875	-0.936	16.476	-0.128	-0.128	0.000	0.000	0.000	0.000
165	A	166	LYS	1	0.784	0.879	16.648	0.185	0.185	0.000	0.000	0.000	0.000
166	A	167	MET	0	0.002	0.019	11.106	-0.057	-0.057	0.000	0.000	0.000	0.000
167	A	168	THR	0	-0.017	-0.029	11.782	0.041	0.041	0.000	0.000	0.000	0.000
168	A	169	VAL	0	0.027	0.014	10.886	-0.147	-0.147	0.000	0.000	0.000	0.000
169	A	170	LEU	0	-0.062	-0.019	8.020	0.106	0.106	0.000	0.000	0.000	0.000
170	A	171	GLU	-1	-0.788	-0.854	10.876	-0.734	-0.734	0.000	0.000	0.000	0.000
171	A	172	CYS	0	-0.073	-0.016	12.313	0.026	0.026	0.000	0.000	0.000	0.000
172	A	173	VAL	0	-0.005	-0.003	15.080	0.017	0.017	0.000	0.000	0.000	0.000
173	A	174	VAL	0	0.031	0.022	13.042	0.007	0.007	0.000	0.000	0.000	0.000
174	A	175	SER	0	-0.024	-0.023	16.313	0.064	0.064	0.000	0.000	0.000	0.000
175	A	176	GLY	0	0.039	0.028	19.156	-0.019	-0.019	0.000	0.000	0.000	0.000
176	A	177	ASN	0	-0.043	-0.041	21.174	0.001	0.001	0.000	0.000	0.000	0.000
177	A	178	GLY	0	0.056	0.028	20.521	-0.015	-0.015	0.000	0.000	0.000	0.000
178	A	179	ILE	0	-0.066	-0.024	21.423	0.012	0.012	0.000	0.000	0.000	0.000
179	A	180	ILE	0	0.007	0.000	20.257	0.000	0.000	0.000	0.000	0.000	0.000
180	A	181	ARG	1	0.838	0.916	23.594	0.049	0.049	0.000	0.000	0.000	0.000
181	A	182	TYR	0	0.020	-0.008	23.264	0.010	0.010	0.000	0.000	0.000	0.000
182	A	183	TYR	0	-0.002	0.000	27.670	-0.004	-0.004	0.000	0.000	0.000	0.000
183	A	184	ARG	1	0.959	0.988	31.040	0.003	0.003	0.000	0.000	0.000	0.000
184	A	185	THR	0	0.046	0.008	33.882	-0.004	-0.004	0.000	0.000	0.000	0.000
185	A	186	LEU	0	-0.063	-0.018	35.989	0.000	0.000	0.000	0.000	0.000	0.000
186	A	187	PRO	0	0.043	0.015	39.759	0.002	0.002	0.000	0.000	0.000	0.000
187	A	188	ASP	-1	-0.879	-0.922	42.890	0.009	0.009	0.000	0.000	0.000	0.000
188	A	189	ASN	0	-0.063	-0.031	40.387	0.001	0.001	0.000	0.000	0.000	0.000
189	A	190	SER	0	-0.027	-0.008	39.983	-0.002	-0.002	0.000	0.000	0.000	0.000
190	A	191	TYR	0	-0.016	-0.027	34.362	0.004	0.004	0.000	0.000	0.000	0.000
191	A	192	THR	0	-0.029	-0.007	35.767	-0.004	-0.004	0.000	0.000	0.000	0.000
192	A	193	GLU	-1	-0.787	-0.897	29.886	-0.028	-0.028	0.000	0.000	0.000	0.000
193	A	194	ILE	0	-0.055	-0.026	30.036	-0.002	-0.002	0.000	0.000	0.000	0.000
194	A	195	VAL	0	0.010	0.009	28.210	-0.001	-0.001	0.000	0.000	0.000	0.000
195	A	196	GLN	0	0.001	0.003	25.396	0.003	0.003	0.000	0.000	0.000	0.000
196	A	197	ARG	1	0.858	0.913	25.421	0.113	0.113	0.000	0.000	0.000	0.000
197	A	198	VAL	0	-0.015	-0.006	20.798	0.006	0.006	0.000	0.000	0.000	0.000
198	A	199	ASN	0	0.007	-0.001	21.967	-0.030	-0.030	0.000	0.000	0.000	0.000
199	A	200	ILE	0	0.018	0.012	14.572	0.011	0.011	0.000	0.000	0.000	0.000
200	A	201	ILE	0	0.002	0.012	16.795	-0.020	-0.020	0.000	0.000	0.000	0.000
201	A	202	ASP	-1	-0.837	-0.932	18.115	-0.168	-0.168	0.000	0.000	0.000	0.000
202	A	203	VAL	0	-0.051	-0.010	14.998	0.022	0.022	0.000	0.000	0.000	0.000
203	A	204	LEU	0	0.005	0.006	11.696	0.022	0.022	0.000	0.000	0.000	0.000
204	A	205	GLN	0	-0.035	-0.016	14.655	0.012	0.012	0.000	0.000	0.000	0.000
205	A	206	ALA	0	-0.061	-0.029	17.385	0.024	0.024	0.000	0.000	0.000	0.000
206	A	207	ASN	0	-0.065	-0.058	12.625	0.061	0.061	0.000	0.000	0.000	0.000
207	A	208	GLY	0	-0.014	0.011	13.598	0.047	0.047	0.000	0.000	0.000	0.000
208	A	209	THR	0	-0.048	-0.042	8.673	0.030	0.030	0.000	0.000	0.000	0.000
209	A	210	PRO	0	0.009	-0.007	6.941	-0.073	-0.073	0.000	0.000	0.000	0.000
210	A	211	GLY	0	0.068	0.035	8.166	-0.268	-0.268	0.000	0.000	0.000	0.000
211	A	212	PHE	0	-0.022	-0.012	8.993	-0.026	-0.026	0.000	0.000	0.000	0.000
212	A	213	THR	0	-0.017	-0.001	12.524	0.108	0.108	0.000	0.000	0.000	0.000
213	A	214	ILE	0	-0.006	-0.005	15.654	-0.015	-0.015	0.000	0.000	0.000	0.000
214	A	215	SER	0	-0.046	-0.042	18.897	0.036	0.036	0.000	0.000	0.000	0.000
215	A	216	LYS	1	0.908	0.936	21.896	0.182	0.182	0.000	0.000	0.000	0.000
216	A	217	GLU	-1	-0.809	-0.882	24.947	-0.193	-0.193	0.000	0.000	0.000	0.000
217	A	218	GLN	0	0.020	0.032	23.871	-0.008	-0.008	0.000	0.000	0.000	0.000
218	A	219	ASN	0	-0.050	-0.028	23.622	-0.002	-0.002	0.000	0.000	0.000	0.000
219	A	220	ARG	1	0.826	0.913	19.826	0.276	0.276	0.000	0.000	0.000	0.000
220	A	221	ALA	0	0.042	0.014	15.350	0.031	0.031	0.000	0.000	0.000	0.000
221	A	222	TYR	0	-0.026	-0.013	15.883	-0.041	-0.041	0.000	0.000	0.000	0.000
222	A	223	PHE	0	0.017	-0.006	6.363	0.098	0.098	0.000	0.000	0.000	0.000
223	A	224	THR	0	-0.020	-0.035	10.908	0.070	0.070	0.000	0.000	0.000	0.000
224	A	225	GLY	0	0.010	0.009	7.278	-0.132	-0.132	0.000	0.000	0.000	0.000
225	A	226	GLU	-1	-0.853	-0.908	6.405	-0.162	-0.162	0.000	0.000	0.000	0.000
226	A	227	GLY	0	0.044	0.015	6.355	-0.703	-0.703	0.000	0.000	0.000	0.000
227	A	228	THR	0	-0.013	0.016	8.612	0.256	0.256	0.000	0.000	0.000	0.000
228	A	229	ILE	0	-0.001	-0.018	11.688	-0.047	-0.047	0.000	0.000	0.000	0.000
229	A	230	SER	0	-0.007	-0.006	15.155	0.030	0.030	0.000	0.000	0.000	0.000
230	A	231	GLY	0	-0.022	-0.020	18.252	-0.016	-0.016	0.000	0.000	0.000	0.000
231	A	232	GLN	0	-0.028	-0.005	21.706	0.016	0.016	0.000	0.000	0.000	0.000
232	A	233	ILE	0	-0.010	-0.002	25.369	-0.014	-0.014	0.000	0.000	0.000	0.000
233	A	234	GLY	0	0.006	0.002	27.952	0.009	0.009	0.000	0.000	0.000	0.000
234	A	235	LEU	0	-0.061	-0.025	29.096	-0.009	-0.009	0.000	0.000	0.000	0.000
235	A	236	GLN	0	-0.018	-0.033	32.841	0.000	0.000	0.000	0.000	0.000	0.000
236	A	237	THR	0	-0.042	-0.040	36.680	0.000	0.000	0.000	0.000	0.000	0.000
237	A	238	PHE	0	0.013	0.015	38.864	0.001	0.001	0.000	0.000	0.000	0.000
238	A	239	ILE	0	-0.021	-0.014	42.963	0.001	0.001	0.000	0.000	0.000	0.000
239	A	240	ASP	-1	-0.852	-0.897	44.596	-0.042	-0.042	0.000	0.000	0.000	0.000
240	A	241	VAL	0	-0.039	-0.040	47.854	0.001	0.001	0.000	0.000	0.000	0.000
241	A	242	VAL	0	0.026	0.028	51.375	0.001	0.001	0.000	0.000	0.000	0.000
242	A	243	ILE	0	-0.008	-0.014	53.805	0.000	0.000	0.000	0.000	0.000	0.000
243	A	244	GLU	-1	-0.830	-0.912	56.829	-0.021	-0.021	0.000	0.000	0.000	0.000
244	A	245	PRO	0	-0.048	-0.022	59.925	0.000	0.000	0.000	0.000	0.000	0.000
245	A	246	LEU	0	-0.009	-0.001	62.438	0.000	0.000	0.000	0.000	0.000	0.000
246	A	247	PRO	0	0.033	-0.013	63.668	0.000	0.000	0.000	0.000	0.000	0.000
247	A	248	GLY	0	0.016	0.016	66.606	0.000	0.000	0.000	0.000	0.000	0.000
248	A	249	HIS	1	0.864	0.940	67.471	0.015	0.015	0.000	0.000	0.000	0.000
249	A	250	ALA	0	0.062	0.040	66.179	0.000	0.000	0.000	0.000	0.000	0.000

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