FMO DATABASE

FMODB ID: NN25Q

Calculation Name: 2PCR-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2PCR

Chain ID: A

ChEMBL ID:

UniProt ID: O67791

Base Structure: X-ray

Registration Date: 2023-09-22

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	238
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3057155.923013
FMO2-HF: Nuclear repulsion	2964963.82414
FMO2-HF: Total energy	-92192.098873
FMO2-MP2: Total energy	-92463.5383

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:3:ASN)

Summations of interaction energy for fragment #1(A:3:ASN)

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.
-5.217	0.873	4.038	-3.563	-6.564	-0.03

Interaction energy analysis for fragmet #1(A:3:ASN)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.001 / q_NPA : -0.013

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	5	LYS	1	0.970	0.984	3.874	-1.119	0.445	-0.003	-0.699	-0.862	0.001
4	A	6	LYS	1	0.897	0.971	2.451	2.226	3.356	0.752	-0.538	-1.344	-0.001
5	A	7	TYR	0	0.056	0.025	2.220	-5.905	-3.249	3.222	-2.155	-3.723	-0.030
6	A	8	LEU	0	0.014	0.012	6.020	0.614	0.614	0.000	0.000	0.000	0.000
7	A	9	GLU	-1	-0.822	-0.897	8.187	-0.796	-0.796	0.000	0.000	0.000	0.000
8	A	10	VAL	0	-0.014	0.006	7.395	0.228	0.228	0.000	0.000	0.000	0.000
9	A	11	ALA	0	0.020	0.013	9.629	0.234	0.234	0.000	0.000	0.000	0.000
10	A	12	LYS	1	0.801	0.885	11.875	0.963	0.963	0.000	0.000	0.000	0.000
11	A	13	ILE	0	0.004	0.002	11.406	0.105	0.105	0.000	0.000	0.000	0.000
12	A	14	ALA	0	0.024	0.011	13.582	0.094	0.094	0.000	0.000	0.000	0.000
13	A	15	ALA	0	0.017	0.003	15.299	0.077	0.077	0.000	0.000	0.000	0.000
14	A	16	LEU	0	-0.023	-0.013	17.185	0.054	0.054	0.000	0.000	0.000	0.000
15	A	17	ALA	0	-0.023	-0.009	17.963	0.045	0.045	0.000	0.000	0.000	0.000
16	A	18	GLY	0	0.040	0.025	19.497	0.036	0.036	0.000	0.000	0.000	0.000
17	A	19	GLY	0	0.004	-0.010	21.420	0.031	0.031	0.000	0.000	0.000	0.000
18	A	20	GLN	0	-0.020	-0.033	22.865	0.016	0.016	0.000	0.000	0.000	0.000
19	A	21	VAL	0	0.025	0.016	24.070	0.022	0.022	0.000	0.000	0.000	0.000
20	A	22	LEU	0	-0.003	0.005	25.210	0.020	0.020	0.000	0.000	0.000	0.000
21	A	23	LYS	1	0.858	0.938	25.057	0.270	0.270	0.000	0.000	0.000	0.000
22	A	24	GLU	-1	-0.880	-0.917	27.757	-0.200	-0.200	0.000	0.000	0.000	0.000
23	A	25	ASN	0	-0.087	-0.061	30.125	0.022	0.022	0.000	0.000	0.000	0.000
24	A	26	PHE	0	0.023	0.036	32.095	0.009	0.009	0.000	0.000	0.000	0.000
25	A	27	GLY	0	0.009	0.011	33.812	0.000	0.000	0.000	0.000	0.000	0.000
26	A	28	LYS	1	0.825	0.920	34.443	0.130	0.130	0.000	0.000	0.000	0.000
27	A	44	SER	0	0.050	0.003	31.559	-0.001	-0.001	0.000	0.000	0.000	0.000
28	A	45	TYR	0	0.020	0.014	30.555	-0.004	-0.004	0.000	0.000	0.000	0.000
29	A	46	VAL	0	0.024	0.016	28.457	-0.007	-0.007	0.000	0.000	0.000	0.000
30	A	47	ASP	-1	-0.894	-0.944	27.172	-0.118	-0.118	0.000	0.000	0.000	0.000
31	A	48	LYS	1	0.939	0.958	25.674	0.113	0.113	0.000	0.000	0.000	0.000
32	A	49	THR	0	-0.046	-0.050	25.089	-0.007	-0.007	0.000	0.000	0.000	0.000
33	A	50	SER	0	-0.023	-0.005	23.279	-0.031	-0.031	0.000	0.000	0.000	0.000
34	A	51	GLU	-1	-0.788	-0.892	20.738	-0.144	-0.144	0.000	0.000	0.000	0.000
35	A	52	GLU	-1	-0.814	-0.868	20.023	-0.175	-0.175	0.000	0.000	0.000	0.000
36	A	53	ARG	1	0.837	0.889	19.922	0.211	0.211	0.000	0.000	0.000	0.000
37	A	54	ILE	0	-0.015	0.002	16.121	-0.052	-0.052	0.000	0.000	0.000	0.000
38	A	55	LYS	1	0.827	0.888	15.415	0.053	0.053	0.000	0.000	0.000	0.000
39	A	56	GLU	-1	-0.897	-0.924	15.315	-0.286	-0.286	0.000	0.000	0.000	0.000
40	A	57	VAL	0	-0.016	-0.021	12.835	-0.041	-0.041	0.000	0.000	0.000	0.000
41	A	58	ILE	0	0.003	0.001	10.282	-0.117	-0.117	0.000	0.000	0.000	0.000
42	A	59	LEU	0	0.005	0.004	10.601	-0.064	-0.064	0.000	0.000	0.000	0.000
43	A	60	LYS	1	0.905	0.955	12.730	0.354	0.354	0.000	0.000	0.000	0.000
44	A	61	PHE	0	-0.054	-0.023	7.755	-0.119	-0.119	0.000	0.000	0.000	0.000
45	A	62	PHE	0	-0.024	-0.039	2.998	-1.486	-0.902	0.068	-0.137	-0.514	0.000
46	A	63	PRO	0	0.016	0.020	8.335	0.067	0.067	0.000	0.000	0.000	0.000
47	A	64	ASP	-1	-0.913	-0.960	7.154	1.237	1.237	0.000	0.000	0.000	0.000
48	A	65	HIS	0	-0.053	-0.011	5.218	-0.355	-0.355	0.000	0.000	0.000	0.000
49	A	66	GLU	-1	-0.839	-0.920	10.673	0.103	0.103	0.000	0.000	0.000	0.000
50	A	67	VAL	0	-0.034	-0.030	13.150	-0.065	-0.065	0.000	0.000	0.000	0.000
51	A	68	VAL	0	-0.019	-0.002	15.509	0.022	0.022	0.000	0.000	0.000	0.000
52	A	69	GLY	0	0.065	0.012	18.587	-0.028	-0.028	0.000	0.000	0.000	0.000
53	A	70	GLU	-1	-0.851	-0.885	21.212	-0.024	-0.024	0.000	0.000	0.000	0.000
54	A	79	SER	0	-0.008	-0.021	12.058	-0.018	-0.018	0.000	0.000	0.000	0.000
55	A	80	GLU	-1	-0.837	-0.880	8.672	1.495	1.495	0.000	0.000	0.000	0.000
56	A	81	TYR	0	0.062	0.029	4.172	-0.682	-0.526	-0.001	-0.034	-0.121	0.000
57	A	82	ARG	1	0.915	0.960	9.777	-0.239	-0.239	0.000	0.000	0.000	0.000
58	A	83	TRP	0	0.007	-0.021	7.366	-0.126	-0.126	0.000	0.000	0.000	0.000
59	A	84	PHE	0	0.007	-0.004	13.068	0.054	0.054	0.000	0.000	0.000	0.000
60	A	85	ILE	0	-0.045	-0.031	15.680	-0.048	-0.048	0.000	0.000	0.000	0.000
61	A	86	ASP	-1	-0.823	-0.923	18.168	-0.086	-0.086	0.000	0.000	0.000	0.000
62	A	87	PRO	0	0.003	0.004	21.643	-0.031	-0.031	0.000	0.000	0.000	0.000
63	A	88	LEU	0	-0.018	-0.021	23.280	-0.012	-0.012	0.000	0.000	0.000	0.000
64	A	89	ASP	-1	-0.704	-0.835	24.886	-0.086	-0.086	0.000	0.000	0.000	0.000
65	A	90	GLY	0	0.041	0.012	26.713	-0.007	-0.007	0.000	0.000	0.000	0.000
66	A	91	THR	0	-0.030	-0.026	29.397	0.005	0.005	0.000	0.000	0.000	0.000
67	A	92	LYS	1	0.934	0.955	31.437	0.048	0.048	0.000	0.000	0.000	0.000
68	A	93	ASN	0	-0.049	-0.019	32.895	0.008	0.008	0.000	0.000	0.000	0.000
69	A	94	TYR	0	0.007	-0.017	30.699	0.003	0.003	0.000	0.000	0.000	0.000
70	A	95	ILE	0	-0.041	-0.018	33.571	0.000	0.000	0.000	0.000	0.000	0.000
71	A	96	ASN	0	-0.052	-0.023	36.402	0.003	0.003	0.000	0.000	0.000	0.000
72	A	97	GLY	0	0.011	0.021	37.138	0.002	0.002	0.000	0.000	0.000	0.000
73	A	98	PHE	0	-0.025	-0.018	35.620	-0.002	-0.002	0.000	0.000	0.000	0.000
74	A	99	PRO	0	0.004	-0.012	33.286	-0.003	-0.003	0.000	0.000	0.000	0.000
75	A	100	ILE	0	-0.044	-0.007	30.909	-0.011	-0.011	0.000	0.000	0.000	0.000
76	A	101	PHE	0	0.011	0.007	28.144	0.007	0.007	0.000	0.000	0.000	0.000
77	A	102	ALA	0	-0.047	-0.035	24.027	-0.011	-0.011	0.000	0.000	0.000	0.000
78	A	103	VAL	0	-0.013	0.022	19.627	0.006	0.006	0.000	0.000	0.000	0.000
79	A	104	SER	0	-0.014	-0.005	19.503	-0.027	-0.027	0.000	0.000	0.000	0.000
80	A	105	VAL	0	0.033	0.006	13.251	0.001	0.001	0.000	0.000	0.000	0.000
81	A	106	GLY	0	0.026	0.008	13.457	-0.055	-0.055	0.000	0.000	0.000	0.000
82	A	107	LEU	0	-0.070	-0.013	6.842	-0.028	-0.028	0.000	0.000	0.000	0.000
83	A	108	VAL	0	-0.001	-0.001	11.440	0.027	0.027	0.000	0.000	0.000	0.000
84	A	109	LYS	1	0.817	0.877	5.873	-1.683	-1.683	0.000	0.000	0.000	0.000
85	A	110	GLY	0	0.017	0.004	9.997	0.035	0.035	0.000	0.000	0.000	0.000
86	A	111	GLU	-1	-0.947	-0.969	13.027	0.212	0.212	0.000	0.000	0.000	0.000
87	A	112	GLU	-1	-0.787	-0.865	12.496	0.471	0.471	0.000	0.000	0.000	0.000
88	A	113	PRO	0	0.030	0.003	12.337	-0.001	-0.001	0.000	0.000	0.000	0.000
89	A	114	ILE	0	-0.057	-0.022	6.897	0.072	0.072	0.000	0.000	0.000	0.000
90	A	115	VAL	0	-0.009	-0.015	7.831	-0.057	-0.057	0.000	0.000	0.000	0.000
91	A	116	GLY	0	0.020	0.017	11.113	0.058	0.058	0.000	0.000	0.000	0.000
92	A	117	ALA	0	-0.042	-0.017	14.253	-0.042	-0.042	0.000	0.000	0.000	0.000
93	A	118	VAL	0	0.025	0.011	16.055	0.031	0.031	0.000	0.000	0.000	0.000
94	A	119	TYR	0	-0.062	-0.047	19.771	-0.007	-0.007	0.000	0.000	0.000	0.000
95	A	120	LEU	0	0.056	0.035	21.830	0.021	0.021	0.000	0.000	0.000	0.000
96	A	121	PRO	0	-0.028	-0.020	24.729	0.000	0.000	0.000	0.000	0.000	0.000
97	A	122	TYR	0	-0.002	0.007	26.602	0.000	0.000	0.000	0.000	0.000	0.000
98	A	123	PHE	0	0.024	0.004	28.449	0.004	0.004	0.000	0.000	0.000	0.000
99	A	124	ASP	-1	-0.849	-0.882	25.065	-0.275	-0.275	0.000	0.000	0.000	0.000
100	A	125	LYS	1	0.802	0.898	24.289	0.199	0.199	0.000	0.000	0.000	0.000
101	A	126	LEU	0	0.036	0.022	16.720	0.003	0.003	0.000	0.000	0.000	0.000
102	A	127	TYR	0	0.007	-0.026	20.116	-0.017	-0.017	0.000	0.000	0.000	0.000
103	A	128	TRP	0	0.007	-0.023	14.161	-0.082	-0.082	0.000	0.000	0.000	0.000
104	A	129	GLY	0	0.036	0.014	14.371	0.048	0.048	0.000	0.000	0.000	0.000
105	A	130	ALA	0	-0.017	-0.010	9.557	-0.096	-0.096	0.000	0.000	0.000	0.000
106	A	131	LYS	1	0.860	0.919	10.068	-0.582	-0.582	0.000	0.000	0.000	0.000
107	A	132	GLY	0	-0.035	-0.010	10.828	0.146	0.146	0.000	0.000	0.000	0.000
108	A	133	LEU	0	-0.085	-0.046	8.300	-0.071	-0.071	0.000	0.000	0.000	0.000
109	A	134	GLY	0	-0.011	-0.002	12.984	-0.077	-0.077	0.000	0.000	0.000	0.000
110	A	135	ALA	0	0.010	0.010	15.304	-0.055	-0.055	0.000	0.000	0.000	0.000
111	A	136	TYR	0	-0.080	-0.065	15.357	0.033	0.033	0.000	0.000	0.000	0.000
112	A	137	VAL	0	0.043	0.023	19.532	-0.015	-0.015	0.000	0.000	0.000	0.000
113	A	138	ASN	0	-0.027	-0.015	20.805	0.008	0.008	0.000	0.000	0.000	0.000
114	A	139	GLY	0	0.023	0.019	19.556	-0.008	-0.008	0.000	0.000	0.000	0.000
115	A	140	LYS	1	0.857	0.934	20.580	0.158	0.158	0.000	0.000	0.000	0.000
116	A	141	ARG	1	0.924	0.977	17.763	0.079	0.079	0.000	0.000	0.000	0.000
117	A	142	ILE	0	-0.057	-0.026	21.346	0.009	0.009	0.000	0.000	0.000	0.000
118	A	143	LYS	1	0.781	0.871	22.596	0.029	0.029	0.000	0.000	0.000	0.000
119	A	144	VAL	0	0.066	0.051	25.007	-0.007	-0.007	0.000	0.000	0.000	0.000
120	A	145	LYS	1	0.806	0.910	27.383	0.040	0.040	0.000	0.000	0.000	0.000
121	A	146	ASP	-1	-0.831	-0.907	31.084	-0.002	-0.002	0.000	0.000	0.000	0.000
122	A	147	ASN	0	-0.066	-0.056	33.188	-0.001	-0.001	0.000	0.000	0.000	0.000
123	A	148	GLU	-1	-0.911	-0.947	36.304	0.002	0.002	0.000	0.000	0.000	0.000
124	A	149	SER	0	-0.067	-0.057	39.669	0.003	0.003	0.000	0.000	0.000	0.000
125	A	150	LEU	0	0.081	0.040	38.158	-0.003	-0.003	0.000	0.000	0.000	0.000
126	A	151	LYS	1	0.989	1.002	40.844	-0.002	-0.002	0.000	0.000	0.000	0.000
127	A	152	HIS	0	-0.003	0.005	41.195	0.000	0.000	0.000	0.000	0.000	0.000
128	A	153	ALA	0	-0.023	0.007	36.986	-0.004	-0.004	0.000	0.000	0.000	0.000
129	A	154	GLY	0	-0.025	-0.017	36.548	-0.001	-0.001	0.000	0.000	0.000	0.000
130	A	155	VAL	0	-0.038	-0.010	34.353	-0.001	-0.001	0.000	0.000	0.000	0.000
131	A	156	VAL	0	-0.017	-0.004	31.076	-0.002	-0.002	0.000	0.000	0.000	0.000
132	A	157	TYR	0	-0.022	-0.027	33.541	0.006	0.006	0.000	0.000	0.000	0.000
133	A	158	GLY	0	0.035	0.015	34.344	-0.005	-0.005	0.000	0.000	0.000	0.000
134	A	159	PHE	0	0.082	0.034	34.469	0.005	0.005	0.000	0.000	0.000	0.000
135	A	160	PRO	0	0.026	0.022	34.286	-0.006	-0.006	0.000	0.000	0.000	0.000
136	A	161	SER	0	-0.015	-0.023	36.700	0.003	0.003	0.000	0.000	0.000	0.000
137	A	162	ARG	1	0.884	0.929	39.310	0.012	0.012	0.000	0.000	0.000	0.000
138	A	163	SER	0	-0.032	-0.006	37.801	-0.002	-0.002	0.000	0.000	0.000	0.000
139	A	164	ARG	1	0.851	0.909	33.228	-0.036	-0.036	0.000	0.000	0.000	0.000
140	A	165	ARG	1	0.716	0.812	33.218	-0.031	-0.031	0.000	0.000	0.000	0.000
141	A	166	ASP	-1	-0.783	-0.860	39.756	0.008	0.008	0.000	0.000	0.000	0.000
142	A	167	ILE	0	0.028	0.007	42.190	0.000	0.000	0.000	0.000	0.000	0.000
143	A	168	SER	0	-0.058	-0.058	43.260	-0.001	-0.001	0.000	0.000	0.000	0.000
144	A	169	ILE	0	0.005	0.011	39.658	0.000	0.000	0.000	0.000	0.000	0.000
145	A	170	TYR	0	0.001	-0.025	36.267	0.001	0.001	0.000	0.000	0.000	0.000
146	A	171	LEU	0	-0.009	-0.003	40.620	-0.002	-0.002	0.000	0.000	0.000	0.000
147	A	172	ASN	0	-0.033	-0.018	43.925	-0.003	-0.003	0.000	0.000	0.000	0.000
148	A	173	ILE	0	0.051	0.018	37.437	0.000	0.000	0.000	0.000	0.000	0.000
149	A	174	PHE	0	-0.043	-0.018	40.596	-0.001	-0.001	0.000	0.000	0.000	0.000
150	A	175	LYS	1	0.899	0.947	41.684	-0.009	-0.009	0.000	0.000	0.000	0.000
151	A	176	ASP	-1	-0.786	-0.872	42.272	0.018	0.018	0.000	0.000	0.000	0.000
152	A	177	VAL	0	-0.002	-0.008	38.124	0.000	0.000	0.000	0.000	0.000	0.000
153	A	178	PHE	0	-0.017	-0.026	41.311	-0.002	-0.002	0.000	0.000	0.000	0.000
154	A	179	TYR	0	-0.065	-0.032	43.756	-0.002	-0.002	0.000	0.000	0.000	0.000
155	A	180	GLU	-1	-0.926	-0.948	42.897	0.010	0.010	0.000	0.000	0.000	0.000
156	A	181	VAL	0	-0.062	-0.040	38.696	0.000	0.000	0.000	0.000	0.000	0.000
157	A	182	GLY	0	0.014	0.026	41.458	-0.001	-0.001	0.000	0.000	0.000	0.000
158	A	183	SER	0	-0.103	-0.052	40.093	-0.005	-0.005	0.000	0.000	0.000	0.000
159	A	184	MET	0	0.013	0.038	38.570	0.002	0.002	0.000	0.000	0.000	0.000
160	A	185	ARG	1	0.867	0.924	36.648	0.035	0.035	0.000	0.000	0.000	0.000
161	A	186	ARG	1	0.904	0.966	35.899	0.027	0.027	0.000	0.000	0.000	0.000
162	A	187	PRO	0	-0.020	-0.001	32.587	0.000	0.000	0.000	0.000	0.000	0.000
163	A	188	GLY	0	0.029	0.021	33.093	-0.003	-0.003	0.000	0.000	0.000	0.000
164	A	189	ALA	0	-0.027	-0.014	28.302	-0.002	-0.002	0.000	0.000	0.000	0.000
165	A	190	ALA	0	0.075	0.058	26.635	-0.004	-0.004	0.000	0.000	0.000	0.000
166	A	191	ALA	0	0.042	0.017	22.372	0.002	0.002	0.000	0.000	0.000	0.000
167	A	192	VAL	0	0.004	-0.003	24.191	-0.012	-0.012	0.000	0.000	0.000	0.000
168	A	193	ASP	-1	-0.812	-0.929	26.524	-0.066	-0.066	0.000	0.000	0.000	0.000
169	A	194	LEU	0	-0.010	-0.003	22.306	0.005	0.005	0.000	0.000	0.000	0.000
170	A	195	CYS	0	-0.041	-0.024	22.318	-0.006	-0.006	0.000	0.000	0.000	0.000
171	A	196	MET	0	-0.015	-0.010	24.451	0.004	0.004	0.000	0.000	0.000	0.000
172	A	197	VAL	0	-0.023	0.001	27.013	0.007	0.007	0.000	0.000	0.000	0.000
173	A	198	ALA	0	-0.012	0.000	22.647	0.007	0.007	0.000	0.000	0.000	0.000
174	A	199	GLU	-1	-0.848	-0.910	24.793	-0.147	-0.147	0.000	0.000	0.000	0.000
175	A	200	GLY	0	-0.004	0.004	26.381	0.003	0.003	0.000	0.000	0.000	0.000
176	A	201	ILE	0	-0.031	-0.010	29.526	0.005	0.005	0.000	0.000	0.000	0.000
177	A	202	PHE	0	-0.036	-0.027	30.947	0.007	0.007	0.000	0.000	0.000	0.000
178	A	203	ASP	-1	-0.730	-0.861	30.963	-0.020	-0.020	0.000	0.000	0.000	0.000
179	A	204	GLY	0	0.025	-0.004	30.065	0.008	0.008	0.000	0.000	0.000	0.000
180	A	205	MET	0	-0.053	-0.009	27.454	-0.008	-0.008	0.000	0.000	0.000	0.000
181	A	206	MET	0	-0.060	-0.024	31.041	0.011	0.011	0.000	0.000	0.000	0.000
182	A	207	GLU	-1	-0.861	-0.929	29.283	-0.035	-0.035	0.000	0.000	0.000	0.000
183	A	208	PHE	0	-0.014	-0.028	30.289	0.008	0.008	0.000	0.000	0.000	0.000
184	A	209	GLU	-1	-0.785	-0.883	31.447	0.007	0.007	0.000	0.000	0.000	0.000
185	A	210	MET	0	-0.022	0.018	26.561	-0.010	-0.010	0.000	0.000	0.000	0.000
186	A	211	LYS	1	0.825	0.900	25.007	0.027	0.027	0.000	0.000	0.000	0.000
187	A	212	PRO	0	0.025	0.022	19.985	-0.008	-0.008	0.000	0.000	0.000	0.000
188	A	213	TRP	0	0.007	0.006	19.932	-0.009	-0.009	0.000	0.000	0.000	0.000
189	A	214	ASP	-1	-0.787	-0.888	20.961	-0.071	-0.071	0.000	0.000	0.000	0.000
190	A	215	ILE	0	-0.002	-0.008	21.702	-0.008	-0.008	0.000	0.000	0.000	0.000
191	A	216	THR	0	-0.038	-0.034	15.498	0.007	0.007	0.000	0.000	0.000	0.000
192	A	217	ALA	0	0.009	-0.004	16.055	0.000	0.000	0.000	0.000	0.000	0.000
193	A	218	GLY	0	0.061	0.016	17.091	-0.009	-0.009	0.000	0.000	0.000	0.000
194	A	219	LEU	0	0.009	0.001	18.476	0.012	0.012	0.000	0.000	0.000	0.000
195	A	220	VAL	0	-0.054	-0.008	13.145	0.033	0.033	0.000	0.000	0.000	0.000
196	A	221	ILE	0	-0.016	-0.006	16.400	0.013	0.013	0.000	0.000	0.000	0.000
197	A	222	LEU	0	0.035	0.014	18.484	0.011	0.011	0.000	0.000	0.000	0.000
198	A	223	LYS	1	0.863	0.936	14.762	-0.220	-0.220	0.000	0.000	0.000	0.000
199	A	224	GLU	-1	-0.821	-0.912	14.775	0.137	0.137	0.000	0.000	0.000	0.000
200	A	225	ALA	0	-0.052	-0.005	18.128	-0.013	-0.013	0.000	0.000	0.000	0.000
201	A	226	GLY	0	-0.012	-0.013	21.179	0.001	0.001	0.000	0.000	0.000	0.000
202	A	227	GLY	0	-0.008	-0.005	22.872	0.004	0.004	0.000	0.000	0.000	0.000
203	A	228	VAL	0	-0.065	-0.038	23.390	0.020	0.020	0.000	0.000	0.000	0.000
204	A	229	TYR	0	-0.023	-0.032	19.350	-0.015	-0.015	0.000	0.000	0.000	0.000
205	A	230	THR	0	0.004	-0.011	25.165	0.020	0.020	0.000	0.000	0.000	0.000
206	A	231	LEU	0	-0.012	-0.004	21.538	-0.012	-0.012	0.000	0.000	0.000	0.000
207	A	232	VAL	0	-0.040	-0.023	26.086	0.010	0.010	0.000	0.000	0.000	0.000
208	A	233	GLY	0	0.049	0.030	28.341	-0.009	-0.009	0.000	0.000	0.000	0.000
209	A	234	GLU	-1	-0.884	-0.946	25.895	0.117	0.117	0.000	0.000	0.000	0.000
210	A	235	PRO	0	0.001	-0.006	21.143	-0.014	-0.014	0.000	0.000	0.000	0.000
211	A	236	PHE	0	-0.069	-0.048	16.587	0.012	0.012	0.000	0.000	0.000	0.000
212	A	237	GLY	0	0.034	0.026	21.498	-0.001	-0.001	0.000	0.000	0.000	0.000
213	A	238	VAL	0	-0.049	-0.027	25.317	-0.011	-0.011	0.000	0.000	0.000	0.000
214	A	239	SER	0	-0.025	0.001	25.661	0.007	0.007	0.000	0.000	0.000	0.000
215	A	240	ASP	-1	-0.777	-0.862	28.043	0.021	0.021	0.000	0.000	0.000	0.000
216	A	241	ILE	0	-0.029	-0.011	24.574	0.011	0.011	0.000	0.000	0.000	0.000
217	A	242	ILE	0	0.021	0.021	27.751	-0.008	-0.008	0.000	0.000	0.000	0.000
218	A	243	ALA	0	0.003	-0.014	25.779	0.011	0.011	0.000	0.000	0.000	0.000
219	A	244	GLY	0	0.059	0.021	27.279	-0.010	-0.010	0.000	0.000	0.000	0.000
220	A	245	ASN	0	-0.010	0.011	27.496	0.013	0.013	0.000	0.000	0.000	0.000
221	A	246	LYS	1	0.857	0.897	29.705	-0.067	-0.067	0.000	0.000	0.000	0.000
222	A	247	ALA	0	0.026	0.025	30.830	0.003	0.003	0.000	0.000	0.000	0.000
223	A	248	LEU	0	0.040	0.005	33.270	0.001	0.001	0.000	0.000	0.000	0.000
224	A	249	HIS	0	-0.039	0.015	28.548	0.005	0.005	0.000	0.000	0.000	0.000
225	A	250	ASP	-1	-0.792	-0.886	31.530	0.063	0.063	0.000	0.000	0.000	0.000
226	A	251	PHE	0	0.012	0.014	33.863	0.002	0.002	0.000	0.000	0.000	0.000
227	A	252	ILE	0	0.044	0.014	33.190	0.000	0.000	0.000	0.000	0.000	0.000
228	A	253	LEU	0	-0.018	-0.002	31.132	0.002	0.002	0.000	0.000	0.000	0.000
229	A	254	GLN	0	-0.020	-0.018	34.354	0.001	0.001	0.000	0.000	0.000	0.000
230	A	255	VAL	0	-0.025	-0.009	37.961	0.000	0.000	0.000	0.000	0.000	0.000
231	A	256	ALA	0	0.023	0.006	35.352	0.000	0.000	0.000	0.000	0.000	0.000
232	A	257	LYS	1	0.940	0.960	33.904	-0.069	-0.069	0.000	0.000	0.000	0.000
233	A	258	LYS	1	0.806	0.926	38.355	-0.026	-0.026	0.000	0.000	0.000	0.000
234	A	259	TYR	0	-0.098	-0.077	40.507	-0.001	-0.001	0.000	0.000	0.000	0.000
235	A	260	MET	0	-0.052	-0.011	33.573	-0.004	-0.004	0.000	0.000	0.000	0.000
236	A	261	GLU	-1	-0.794	-0.860	34.305	0.053	0.053	0.000	0.000	0.000	0.000
237	A	262	VAL	0	-0.001	-0.016	32.358	-0.002	-0.002	0.000	0.000	0.000	0.000
238	A	263	ALA	0	-0.001	0.013	30.449	0.002	0.002	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:3:ASN)