FMO DATABASE

FMODB ID: K2G63

Calculation Name: 3CRA-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3CRA

Chain ID: A

ChEMBL ID:

UniProt ID: P0AEY3

Base Structure: X-ray

Registration Date: 2023-09-27

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	243
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2711667.582173
FMO2-HF: Nuclear repulsion	2611696.669024
FMO2-HF: Total energy	-99970.913149
FMO2-MP2: Total energy	-100259.767065

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:ASN)

Summations of interaction energy for fragment #1(A:2: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.
-42.077	-39.064	14.89	-9.158	-8.746	-0.088

Interaction energy analysis for fragmet #1(A:2:ASN)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.030 / q_NPA : -0.034

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	0.038	0.033	2.371	-3.248	-0.548	0.464	-1.219	-1.945	0.002
4	A	5	ASP	-1	-0.772	-0.878	1.812	-38.255	-38.417	14.427	-7.866	-6.399	-0.090
5	A	6	ARG	1	0.890	0.960	4.350	-0.239	0.236	-0.001	-0.073	-0.402	0.000
6	A	7	LEU	0	0.032	0.024	6.477	0.453	0.453	0.000	0.000	0.000	0.000
7	A	8	LEU	0	0.023	0.014	6.958	0.395	0.395	0.000	0.000	0.000	0.000
8	A	9	THR	0	-0.013	-0.031	7.218	0.825	0.825	0.000	0.000	0.000	0.000
9	A	10	ILE	0	-0.088	-0.043	9.829	0.476	0.476	0.000	0.000	0.000	0.000
10	A	11	MET	0	0.019	0.035	12.009	0.154	0.154	0.000	0.000	0.000	0.000
11	A	12	GLN	0	-0.010	0.003	12.793	0.086	0.086	0.000	0.000	0.000	0.000
12	A	13	ARG	1	0.927	0.955	11.778	0.389	0.389	0.000	0.000	0.000	0.000
13	A	14	LEU	0	-0.015	0.013	15.442	0.126	0.126	0.000	0.000	0.000	0.000
14	A	15	ARG	1	0.833	0.852	17.778	0.597	0.597	0.000	0.000	0.000	0.000
15	A	16	ASP	-1	-0.861	-0.923	17.307	-0.519	-0.519	0.000	0.000	0.000	0.000
16	A	17	PRO	0	-0.087	-0.048	19.345	0.087	0.087	0.000	0.000	0.000	0.000
17	A	18	GLU	-1	-0.986	-0.996	22.979	-0.192	-0.192	0.000	0.000	0.000	0.000
18	A	19	ASN	0	-0.002	-0.018	20.055	-0.031	-0.031	0.000	0.000	0.000	0.000
19	A	20	GLY	0	-0.058	0.012	19.079	-0.019	-0.019	0.000	0.000	0.000	0.000
20	A	21	CYS	0	-0.096	-0.055	21.180	0.032	0.032	0.000	0.000	0.000	0.000
21	A	22	PRO	0	0.001	0.025	21.222	0.036	0.036	0.000	0.000	0.000	0.000
22	A	23	TRP	0	-0.001	-0.002	23.421	0.004	0.004	0.000	0.000	0.000	0.000
23	A	24	ASP	-1	-0.772	-0.913	19.687	-0.305	-0.305	0.000	0.000	0.000	0.000
24	A	25	LYS	1	0.823	0.909	22.709	0.333	0.333	0.000	0.000	0.000	0.000
25	A	26	GLU	-1	-0.956	-0.971	24.357	-0.190	-0.190	0.000	0.000	0.000	0.000
26	A	27	GLN	0	-0.003	0.037	23.645	0.005	0.005	0.000	0.000	0.000	0.000
27	A	28	THR	0	0.008	-0.008	25.289	-0.036	-0.036	0.000	0.000	0.000	0.000
28	A	29	PHE	0	0.025	-0.006	22.020	0.023	0.023	0.000	0.000	0.000	0.000
29	A	30	ALA	0	-0.037	-0.020	25.329	0.013	0.013	0.000	0.000	0.000	0.000
30	A	31	THR	0	-0.024	-0.038	26.576	0.010	0.010	0.000	0.000	0.000	0.000
31	A	32	ILE	0	0.044	0.030	20.620	0.024	0.024	0.000	0.000	0.000	0.000
32	A	33	ALA	0	-0.008	0.007	24.009	0.015	0.015	0.000	0.000	0.000	0.000
33	A	34	PRO	0	-0.054	-0.018	25.830	0.008	0.008	0.000	0.000	0.000	0.000
34	A	35	TYR	0	0.098	0.047	23.306	0.008	0.008	0.000	0.000	0.000	0.000
35	A	36	THR	0	0.015	0.018	20.904	-0.011	-0.011	0.000	0.000	0.000	0.000
36	A	37	LEU	0	-0.067	-0.019	22.839	0.006	0.006	0.000	0.000	0.000	0.000
37	A	38	GLU	-1	-0.896	-0.971	25.633	-0.093	-0.093	0.000	0.000	0.000	0.000
38	A	39	GLU	-1	-0.799	-0.891	19.327	-0.088	-0.088	0.000	0.000	0.000	0.000
39	A	40	THR	0	-0.101	-0.063	22.346	0.009	0.009	0.000	0.000	0.000	0.000
40	A	41	TYR	0	-0.099	-0.064	23.386	0.006	0.006	0.000	0.000	0.000	0.000
41	A	42	GLU	-1	-0.843	-0.908	23.183	0.030	0.030	0.000	0.000	0.000	0.000
42	A	43	VAL	0	-0.007	-0.007	19.121	0.027	0.027	0.000	0.000	0.000	0.000
43	A	44	LEU	0	-0.095	-0.056	21.893	0.017	0.017	0.000	0.000	0.000	0.000
44	A	45	ASP	-1	-0.810	-0.877	25.015	0.094	0.094	0.000	0.000	0.000	0.000
45	A	46	ALA	0	0.057	0.029	22.158	0.016	0.016	0.000	0.000	0.000	0.000
46	A	47	ILE	0	-0.080	-0.041	21.058	0.015	0.015	0.000	0.000	0.000	0.000
47	A	48	ALA	0	-0.099	-0.046	24.252	0.008	0.008	0.000	0.000	0.000	0.000
48	A	49	ARG	1	0.699	0.814	25.560	-0.144	-0.144	0.000	0.000	0.000	0.000
49	A	50	GLU	-1	-1.022	-1.009	25.002	0.139	0.139	0.000	0.000	0.000	0.000
50	A	51	ASP	-1	-0.850	-0.914	23.655	0.300	0.300	0.000	0.000	0.000	0.000
51	A	52	PHE	0	-0.013	-0.038	19.017	-0.001	-0.001	0.000	0.000	0.000	0.000
52	A	53	ASP	-1	-0.878	-0.911	18.680	0.641	0.641	0.000	0.000	0.000	0.000
53	A	54	ASP	-1	-0.744	-0.852	19.107	0.277	0.277	0.000	0.000	0.000	0.000
54	A	55	LEU	0	-0.023	0.009	18.166	-0.008	-0.008	0.000	0.000	0.000	0.000
55	A	56	ARG	1	0.695	0.822	14.244	-0.707	-0.707	0.000	0.000	0.000	0.000
56	A	57	GLY	0	-0.027	-0.004	14.395	0.087	0.087	0.000	0.000	0.000	0.000
57	A	58	GLU	-1	-0.792	-0.908	16.064	0.092	0.092	0.000	0.000	0.000	0.000
58	A	59	LEU	0	-0.069	-0.043	14.248	-0.096	-0.096	0.000	0.000	0.000	0.000
59	A	60	GLY	0	-0.043	-0.015	12.187	-0.111	-0.111	0.000	0.000	0.000	0.000
60	A	61	ASP	-1	-0.881	-0.933	13.175	-0.107	-0.107	0.000	0.000	0.000	0.000
61	A	62	LEU	0	-0.002	-0.001	15.670	-0.126	-0.126	0.000	0.000	0.000	0.000
62	A	63	LEU	0	-0.062	-0.041	8.529	-0.180	-0.180	0.000	0.000	0.000	0.000
63	A	64	PHE	0	0.004	-0.007	12.927	-0.232	-0.232	0.000	0.000	0.000	0.000
64	A	65	GLN	0	0.026	0.009	14.273	-0.116	-0.116	0.000	0.000	0.000	0.000
65	A	66	VAL	0	-0.073	-0.035	13.865	-0.059	-0.059	0.000	0.000	0.000	0.000
66	A	67	VAL	0	-0.010	-0.017	10.527	-0.131	-0.131	0.000	0.000	0.000	0.000
67	A	68	PHE	0	0.074	0.018	13.722	-0.068	-0.068	0.000	0.000	0.000	0.000
68	A	69	TYR	0	-0.096	-0.059	17.275	0.000	0.000	0.000	0.000	0.000	0.000
69	A	70	ALA	0	-0.039	-0.019	14.419	-0.004	-0.004	0.000	0.000	0.000	0.000
70	A	71	GLN	0	-0.013	-0.018	15.274	-0.190	-0.190	0.000	0.000	0.000	0.000
71	A	72	MET	0	-0.020	0.007	16.788	0.072	0.072	0.000	0.000	0.000	0.000
72	A	73	ALA	0	-0.033	-0.013	19.088	0.057	0.057	0.000	0.000	0.000	0.000
73	A	74	GLN	0	-0.034	-0.026	13.551	0.068	0.068	0.000	0.000	0.000	0.000
74	A	75	GLU	-1	-0.826	-0.873	18.825	-0.613	-0.613	0.000	0.000	0.000	0.000
75	A	76	GLU	-1	-0.880	-0.918	21.160	-0.430	-0.430	0.000	0.000	0.000	0.000
76	A	77	GLY	0	-0.034	-0.017	21.571	0.037	0.037	0.000	0.000	0.000	0.000
77	A	78	ARG	1	0.742	0.857	22.417	0.533	0.533	0.000	0.000	0.000	0.000
78	A	79	PHE	0	-0.024	-0.019	18.193	0.057	0.057	0.000	0.000	0.000	0.000
79	A	80	ASP	-1	-0.811	-0.899	13.633	-1.941	-1.941	0.000	0.000	0.000	0.000
80	A	81	PHE	0	0.084	0.013	8.290	0.044	0.044	0.000	0.000	0.000	0.000
81	A	82	ASN	0	-0.039	-0.015	11.705	-0.251	-0.251	0.000	0.000	0.000	0.000
82	A	83	ASP	-1	-0.795	-0.893	12.527	-1.252	-1.252	0.000	0.000	0.000	0.000
83	A	84	ILE	0	-0.030	-0.006	14.348	0.155	0.155	0.000	0.000	0.000	0.000
84	A	85	CYS	0	-0.045	-0.024	10.799	0.080	0.080	0.000	0.000	0.000	0.000
85	A	86	ALA	0	0.013	0.026	13.236	0.138	0.138	0.000	0.000	0.000	0.000
86	A	87	ALA	0	0.054	0.029	15.751	0.135	0.135	0.000	0.000	0.000	0.000
87	A	88	ILE	0	-0.068	-0.040	15.183	0.144	0.144	0.000	0.000	0.000	0.000
88	A	89	SER	0	-0.022	-0.026	14.451	0.096	0.096	0.000	0.000	0.000	0.000
89	A	90	ASP	-1	-0.872	-0.933	16.919	-0.782	-0.782	0.000	0.000	0.000	0.000
90	A	91	LYS	1	0.695	0.843	20.295	0.551	0.551	0.000	0.000	0.000	0.000
91	A	92	LEU	0	-0.057	-0.035	17.381	0.088	0.088	0.000	0.000	0.000	0.000
92	A	93	GLU	-1	-0.909	-0.952	19.149	-0.632	-0.632	0.000	0.000	0.000	0.000
93	A	94	ARG	1	0.813	0.891	21.439	0.497	0.497	0.000	0.000	0.000	0.000
94	A	95	ARG	1	0.770	0.868	24.137	0.385	0.385	0.000	0.000	0.000	0.000
95	A	112	LEU	0	0.012	0.021	20.745	0.012	0.012	0.000	0.000	0.000	0.000
96	A	113	ALA	0	-0.017	0.021	23.117	0.023	0.023	0.000	0.000	0.000	0.000
97	A	114	ARG	1	1.001	0.956	24.933	0.181	0.181	0.000	0.000	0.000	0.000
98	A	115	TRP	0	0.120	0.041	21.420	-0.013	-0.013	0.000	0.000	0.000	0.000
99	A	116	GLU	-1	-0.787	-0.901	25.931	-0.216	-0.216	0.000	0.000	0.000	0.000
100	A	117	GLN	0	-0.036	0.010	28.819	-0.013	-0.013	0.000	0.000	0.000	0.000
101	A	118	ILE	0	0.036	0.028	23.289	-0.001	-0.001	0.000	0.000	0.000	0.000
102	A	119	LYS	1	0.858	0.907	23.508	0.396	0.396	0.000	0.000	0.000	0.000
103	A	120	THR	0	-0.036	-0.028	28.298	0.012	0.012	0.000	0.000	0.000	0.000
104	A	121	GLU	-1	-0.753	-0.824	26.829	-0.384	-0.384	0.000	0.000	0.000	0.000
105	A	122	GLU	-1	-0.796	-0.892	25.326	-0.424	-0.424	0.000	0.000	0.000	0.000
106	A	123	ARG	1	0.901	0.932	29.751	0.241	0.241	0.000	0.000	0.000	0.000
107	A	124	ALA	0	-0.001	0.025	33.162	0.010	0.010	0.000	0.000	0.000	0.000
108	A	125	GLN	0	-0.038	-0.015	29.826	0.019	0.019	0.000	0.000	0.000	0.000
109	A	126	LYS	1	0.917	0.937	33.087	0.276	0.276	0.000	0.000	0.000	0.000
110	A	127	ALA	0	0.037	0.048	36.438	0.009	0.009	0.000	0.000	0.000	0.000
111	A	128	GLN	0	-0.076	-0.044	38.845	0.004	0.004	0.000	0.000	0.000	0.000
112	A	129	HIS	0	0.001	-0.009	41.625	-0.002	-0.002	0.000	0.000	0.000	0.000
113	A	130	SER	0	0.037	0.035	43.074	0.007	0.007	0.000	0.000	0.000	0.000
114	A	131	ALA	0	0.063	0.037	41.479	-0.009	-0.009	0.000	0.000	0.000	0.000
115	A	132	LEU	0	-0.060	-0.025	39.572	-0.007	-0.007	0.000	0.000	0.000	0.000
116	A	133	ASP	-1	-0.772	-0.892	39.486	-0.173	-0.173	0.000	0.000	0.000	0.000
117	A	134	ASP	-1	-0.890	-0.949	34.031	-0.252	-0.252	0.000	0.000	0.000	0.000
118	A	135	ILE	0	-0.061	-0.027	34.559	-0.005	-0.005	0.000	0.000	0.000	0.000
119	A	136	PRO	0	0.044	0.018	31.189	0.011	0.011	0.000	0.000	0.000	0.000
120	A	137	ARG	1	0.951	0.962	34.027	0.159	0.159	0.000	0.000	0.000	0.000
121	A	138	SER	0	0.044	0.022	31.242	0.011	0.011	0.000	0.000	0.000	0.000
122	A	139	LEU	0	-0.060	-0.021	31.815	0.004	0.004	0.000	0.000	0.000	0.000
123	A	140	PRO	0	0.092	0.048	33.010	0.006	0.006	0.000	0.000	0.000	0.000
124	A	141	ALA	0	0.069	0.037	35.948	-0.005	-0.005	0.000	0.000	0.000	0.000
125	A	142	LEU	0	0.052	0.022	38.225	-0.003	-0.003	0.000	0.000	0.000	0.000
126	A	143	MET	0	-0.034	-0.021	30.274	-0.005	-0.005	0.000	0.000	0.000	0.000
127	A	144	ARG	1	0.837	0.909	35.962	0.145	0.145	0.000	0.000	0.000	0.000
128	A	145	ALA	0	0.039	0.032	37.808	-0.005	-0.005	0.000	0.000	0.000	0.000
129	A	146	GLN	0	0.041	0.006	37.388	0.000	0.000	0.000	0.000	0.000	0.000
130	A	147	LYS	1	0.877	0.945	32.117	0.179	0.179	0.000	0.000	0.000	0.000
131	A	148	ILE	0	0.035	0.010	37.313	-0.007	-0.007	0.000	0.000	0.000	0.000
132	A	149	GLN	0	0.076	0.051	40.652	-0.001	-0.001	0.000	0.000	0.000	0.000
133	A	150	LYS	1	0.862	0.943	34.951	0.157	0.157	0.000	0.000	0.000	0.000
134	A	151	ARG	1	0.741	0.853	35.041	0.193	0.193	0.000	0.000	0.000	0.000
135	A	152	CYS	0	-0.006	0.002	40.141	-0.001	-0.001	0.000	0.000	0.000	0.000
136	A	153	ALA	0	0.041	0.023	41.625	0.001	0.001	0.000	0.000	0.000	0.000
137	A	154	ASN	0	-0.080	-0.052	36.963	0.006	0.006	0.000	0.000	0.000	0.000
138	A	155	VAL	0	-0.050	-0.016	41.356	-0.006	-0.006	0.000	0.000	0.000	0.000
139	A	156	GLY	0	-0.006	0.002	44.694	0.004	0.004	0.000	0.000	0.000	0.000
140	A	157	PHE	0	-0.045	-0.014	46.585	0.006	0.006	0.000	0.000	0.000	0.000
141	A	158	ASP	-1	-0.739	-0.839	44.966	-0.093	-0.093	0.000	0.000	0.000	0.000
142	A	159	TRP	0	0.031	0.019	47.792	0.003	0.003	0.000	0.000	0.000	0.000
143	A	160	THR	0	-0.014	-0.014	48.706	0.000	0.000	0.000	0.000	0.000	0.000
144	A	161	THR	0	-0.031	-0.024	50.546	0.003	0.003	0.000	0.000	0.000	0.000
145	A	162	LEU	0	0.066	0.028	47.264	-0.001	-0.001	0.000	0.000	0.000	0.000
146	A	163	GLY	0	-0.008	0.006	50.245	0.001	0.001	0.000	0.000	0.000	0.000
147	A	164	PRO	0	0.037	0.002	53.493	0.002	0.002	0.000	0.000	0.000	0.000
148	A	165	VAL	0	-0.003	0.023	47.677	-0.001	-0.001	0.000	0.000	0.000	0.000
149	A	166	VAL	0	-0.043	-0.023	50.892	0.001	0.001	0.000	0.000	0.000	0.000
150	A	167	ASP	-1	-0.920	-0.964	52.432	-0.038	-0.038	0.000	0.000	0.000	0.000
151	A	168	LYS	1	0.816	0.897	52.548	0.057	0.057	0.000	0.000	0.000	0.000
152	A	169	VAL	0	-0.010	-0.010	49.516	0.000	0.000	0.000	0.000	0.000	0.000
153	A	170	TYR	0	-0.047	-0.026	52.704	0.003	0.003	0.000	0.000	0.000	0.000
154	A	171	GLU	-1	-0.854	-0.911	56.251	-0.049	-0.049	0.000	0.000	0.000	0.000
155	A	172	GLU	-1	-0.820	-0.909	52.385	-0.055	-0.055	0.000	0.000	0.000	0.000
156	A	173	ILE	0	-0.054	-0.027	52.792	0.002	0.002	0.000	0.000	0.000	0.000
157	A	174	ASP	-1	-0.852	-0.928	55.918	-0.026	-0.026	0.000	0.000	0.000	0.000
158	A	175	GLU	-1	-0.898	-0.933	57.684	-0.042	-0.042	0.000	0.000	0.000	0.000
159	A	176	VAL	0	-0.011	-0.008	54.041	0.001	0.001	0.000	0.000	0.000	0.000
160	A	177	MET	0	-0.061	-0.040	57.505	0.002	0.002	0.000	0.000	0.000	0.000
161	A	178	TYR	0	-0.060	-0.023	60.088	0.003	0.003	0.000	0.000	0.000	0.000
162	A	179	GLU	-1	-0.770	-0.894	59.891	-0.038	-0.038	0.000	0.000	0.000	0.000
163	A	180	ALA	0	-0.045	-0.025	59.190	0.001	0.001	0.000	0.000	0.000	0.000
164	A	181	ARG	1	0.751	0.871	61.255	0.028	0.028	0.000	0.000	0.000	0.000
165	A	182	GLN	0	-0.081	-0.023	64.634	0.003	0.003	0.000	0.000	0.000	0.000
166	A	183	ALA	0	-0.056	-0.037	66.607	0.001	0.001	0.000	0.000	0.000	0.000
167	A	184	VAL	0	-0.071	-0.047	66.518	0.001	0.001	0.000	0.000	0.000	0.000
168	A	185	VAL	0	0.017	0.022	60.771	-0.001	-0.001	0.000	0.000	0.000	0.000
169	A	186	ASP	-1	-0.849	-0.912	60.432	-0.047	-0.047	0.000	0.000	0.000	0.000
170	A	187	GLN	0	-0.007	-0.021	56.521	-0.001	-0.001	0.000	0.000	0.000	0.000
171	A	188	ALA	0	-0.003	0.011	55.992	-0.001	-0.001	0.000	0.000	0.000	0.000
172	A	189	LYS	1	0.790	0.874	55.930	0.052	0.052	0.000	0.000	0.000	0.000
173	A	190	LEU	0	-0.005	-0.002	56.187	0.000	0.000	0.000	0.000	0.000	0.000
174	A	191	GLU	-1	-1.006	-1.005	51.225	-0.059	-0.059	0.000	0.000	0.000	0.000
175	A	192	GLU	-1	-0.904	-0.944	52.049	-0.064	-0.064	0.000	0.000	0.000	0.000
176	A	193	GLU	-1	-0.752	-0.874	52.585	-0.056	-0.056	0.000	0.000	0.000	0.000
177	A	194	MET	0	-0.031	-0.009	50.074	0.001	0.001	0.000	0.000	0.000	0.000
178	A	195	GLY	0	-0.020	-0.008	48.450	-0.001	-0.001	0.000	0.000	0.000	0.000
179	A	196	ASP	-1	-0.888	-0.944	48.297	-0.076	-0.076	0.000	0.000	0.000	0.000
180	A	197	LEU	0	0.022	0.016	50.018	0.000	0.000	0.000	0.000	0.000	0.000
181	A	198	LEU	0	-0.010	0.001	45.226	0.000	0.000	0.000	0.000	0.000	0.000
182	A	199	PHE	0	0.039	0.013	43.946	-0.005	-0.005	0.000	0.000	0.000	0.000
183	A	200	ALA	0	0.019	0.016	46.079	-0.004	-0.004	0.000	0.000	0.000	0.000
184	A	201	THR	0	-0.026	-0.028	46.059	0.001	0.001	0.000	0.000	0.000	0.000
185	A	202	VAL	0	-0.060	-0.030	40.752	0.000	0.000	0.000	0.000	0.000	0.000
186	A	203	ASN	0	-0.034	-0.013	42.750	-0.007	-0.007	0.000	0.000	0.000	0.000
187	A	204	LEU	0	0.057	0.030	44.861	-0.001	-0.001	0.000	0.000	0.000	0.000
188	A	205	ALA	0	-0.002	-0.005	41.117	0.001	0.001	0.000	0.000	0.000	0.000
189	A	206	ARG	1	0.702	0.807	39.821	0.093	0.093	0.000	0.000	0.000	0.000
190	A	207	HIS	0	-0.056	-0.038	41.299	0.001	0.001	0.000	0.000	0.000	0.000
191	A	208	LEU	0	-0.051	-0.011	43.110	0.003	0.003	0.000	0.000	0.000	0.000
192	A	209	GLY	0	-0.030	-0.006	39.451	0.004	0.004	0.000	0.000	0.000	0.000
193	A	210	THR	0	-0.093	-0.050	37.278	-0.001	-0.001	0.000	0.000	0.000	0.000
194	A	211	LYS	1	0.952	0.958	30.565	0.113	0.113	0.000	0.000	0.000	0.000
195	A	212	ALA	0	0.073	0.041	36.179	0.006	0.006	0.000	0.000	0.000	0.000
196	A	213	GLU	-1	-0.755	-0.886	34.385	-0.081	-0.081	0.000	0.000	0.000	0.000
197	A	214	ILE	0	-0.001	0.000	30.490	0.006	0.006	0.000	0.000	0.000	0.000
198	A	215	ALA	0	-0.038	-0.017	34.071	0.012	0.012	0.000	0.000	0.000	0.000
199	A	216	LEU	0	0.041	0.024	37.393	0.009	0.009	0.000	0.000	0.000	0.000
200	A	217	GLN	0	0.047	0.032	30.761	-0.002	-0.002	0.000	0.000	0.000	0.000
201	A	218	LYS	1	0.990	0.989	31.636	0.013	0.013	0.000	0.000	0.000	0.000
202	A	219	ALA	0	-0.073	-0.029	35.988	0.010	0.010	0.000	0.000	0.000	0.000
203	A	220	ASN	0	0.039	0.009	37.362	0.008	0.008	0.000	0.000	0.000	0.000
204	A	221	GLU	-1	-0.852	-0.918	33.243	0.027	0.027	0.000	0.000	0.000	0.000
205	A	222	LYS	1	0.866	0.936	36.598	-0.004	-0.004	0.000	0.000	0.000	0.000
206	A	223	PHE	0	-0.013	-0.012	39.373	0.005	0.005	0.000	0.000	0.000	0.000
207	A	224	GLU	-1	-0.802	-0.893	37.708	0.040	0.040	0.000	0.000	0.000	0.000
208	A	225	ARG	1	0.897	0.932	36.309	-0.051	-0.051	0.000	0.000	0.000	0.000
209	A	226	ARG	1	0.788	0.868	39.340	-0.033	-0.033	0.000	0.000	0.000	0.000
210	A	227	PHE	0	0.032	0.014	43.035	0.003	0.003	0.000	0.000	0.000	0.000
211	A	228	ARG	1	0.911	0.944	37.462	-0.054	-0.054	0.000	0.000	0.000	0.000
212	A	229	GLU	-1	-0.795	-0.865	42.462	0.090	0.090	0.000	0.000	0.000	0.000
213	A	230	VAL	0	-0.016	-0.013	43.795	0.002	0.002	0.000	0.000	0.000	0.000
214	A	231	GLU	-1	-0.883	-0.943	43.245	0.051	0.051	0.000	0.000	0.000	0.000
215	A	232	ARG	1	0.865	0.923	43.269	-0.087	-0.087	0.000	0.000	0.000	0.000
216	A	233	ILE	0	-0.083	-0.044	45.680	0.003	0.003	0.000	0.000	0.000	0.000
217	A	234	VAL	0	-0.015	-0.017	48.681	0.000	0.000	0.000	0.000	0.000	0.000
218	A	235	ALA	0	0.001	-0.006	47.589	0.000	0.000	0.000	0.000	0.000	0.000
219	A	236	ALA	0	-0.059	-0.031	48.083	0.002	0.002	0.000	0.000	0.000	0.000
220	A	237	ARG	1	0.892	0.975	50.014	-0.053	-0.053	0.000	0.000	0.000	0.000
221	A	238	GLY	0	0.029	0.021	53.010	0.001	0.001	0.000	0.000	0.000	0.000
222	A	239	LEU	0	-0.054	-0.037	53.646	-0.003	-0.003	0.000	0.000	0.000	0.000
223	A	240	GLU	-1	-0.875	-0.926	55.532	0.046	0.046	0.000	0.000	0.000	0.000
224	A	241	MET	0	-0.064	-0.015	56.838	-0.001	-0.001	0.000	0.000	0.000	0.000
225	A	242	THR	0	-0.085	-0.066	59.128	-0.003	-0.003	0.000	0.000	0.000	0.000
226	A	243	GLY	0	0.057	0.028	59.698	0.001	0.001	0.000	0.000	0.000	0.000
227	A	244	VAL	0	-0.058	-0.044	61.485	-0.002	-0.002	0.000	0.000	0.000	0.000
228	A	245	ASP	-1	-0.889	-0.940	62.566	0.027	0.027	0.000	0.000	0.000	0.000
229	A	246	LEU	0	-0.095	-0.033	61.380	-0.002	-0.002	0.000	0.000	0.000	0.000
230	A	247	GLU	-1	-0.802	-0.936	56.583	0.024	0.024	0.000	0.000	0.000	0.000
231	A	248	THR	0	-0.112	-0.044	54.451	0.003	0.003	0.000	0.000	0.000	0.000
232	A	249	MET	0	-0.040	-0.013	52.443	0.004	0.004	0.000	0.000	0.000	0.000
233	A	250	GLU	-1	-0.766	-0.865	52.621	0.023	0.023	0.000	0.000	0.000	0.000
234	A	251	GLU	-1	-0.802	-0.911	54.003	0.035	0.035	0.000	0.000	0.000	0.000
235	A	252	VAL	0	-0.022	-0.008	49.861	0.003	0.003	0.000	0.000	0.000	0.000
236	A	253	TRP	0	-0.003	0.006	45.395	0.004	0.004	0.000	0.000	0.000	0.000
237	A	254	GLN	0	-0.063	-0.054	49.572	0.000	0.000	0.000	0.000	0.000	0.000
238	A	255	GLN	0	-0.086	-0.028	49.023	-0.001	-0.001	0.000	0.000	0.000	0.000
239	A	256	VAL	0	0.035	0.020	44.816	0.003	0.003	0.000	0.000	0.000	0.000
240	A	257	LYS	1	0.863	0.923	46.322	-0.021	-0.021	0.000	0.000	0.000	0.000
241	A	258	ARG	1	0.853	0.919	47.845	-0.042	-0.042	0.000	0.000	0.000	0.000
242	A	259	GLN	0	-0.052	-0.022	44.368	-0.001	-0.001	0.000	0.000	0.000	0.000
243	A	260	GLU	-1	-0.847	-0.873	41.407	0.056	0.056	0.000	0.000	0.000	0.000

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