FMO DATABASE

FMODB ID: 2JGNR

Calculation Name: 1RWR-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1RWR

Chain ID: A

ChEMBL ID:

UniProt ID: P12255

Base Structure: X-ray

Registration Date: 2023-06-26

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	OptHSide
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	297
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3576607.577139
FMO2-HF: Nuclear repulsion	3475023.167415
FMO2-HF: Total energy	-101584.409724
FMO2-MP2: Total energy	-101887.360209

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:GLN)

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

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.
-10.082	-9.989	9.065	-4.42	-4.738	-0.036

Interaction energy analysis for fragmet #1(A:1:GLN)

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 : -0.008

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	3	LEU	0	-0.044	-0.010	3.768	-2.872	-1.283	-0.030	-0.784	-0.776	0.002
4	A	4	VAL	0	0.014	0.007	5.036	0.392	0.392	0.000	0.000	0.000	0.000
5	A	5	PRO	0	0.009	0.003	7.551	-0.312	-0.312	0.000	0.000	0.000	0.000
6	A	6	GLN	0	0.025	0.024	10.996	0.003	0.003	0.000	0.000	0.000	0.000
7	A	7	GLY	0	0.008	0.003	13.630	0.019	0.019	0.000	0.000	0.000	0.000
8	A	8	GLN	0	0.063	0.026	17.418	0.015	0.015	0.000	0.000	0.000	0.000
9	A	9	THR	0	-0.021	-0.007	14.173	0.019	0.019	0.000	0.000	0.000	0.000
10	A	10	GLN	0	-0.004	0.010	14.972	0.044	0.044	0.000	0.000	0.000	0.000
11	A	11	VAL	0	-0.001	-0.016	10.765	-0.018	-0.018	0.000	0.000	0.000	0.000
12	A	12	LEU	0	-0.010	0.012	13.624	0.055	0.055	0.000	0.000	0.000	0.000
13	A	13	GLN	0	0.004	-0.027	8.786	0.124	0.124	0.000	0.000	0.000	0.000
14	A	14	GLY	0	0.063	0.027	11.926	-0.062	-0.062	0.000	0.000	0.000	0.000
15	A	15	GLY	0	0.002	-0.002	11.734	-0.110	-0.110	0.000	0.000	0.000	0.000
16	A	16	ASN	0	-0.009	-0.010	11.661	0.197	0.197	0.000	0.000	0.000	0.000
17	A	17	LYS	1	0.847	0.953	14.286	-0.631	-0.631	0.000	0.000	0.000	0.000
18	A	18	VAL	0	0.031	0.025	13.038	0.123	0.123	0.000	0.000	0.000	0.000
19	A	19	PRO	0	0.000	-0.001	10.359	-0.094	-0.094	0.000	0.000	0.000	0.000
20	A	20	VAL	0	0.023	0.005	13.247	-0.077	-0.077	0.000	0.000	0.000	0.000
21	A	21	VAL	0	0.011	0.003	12.776	0.014	0.014	0.000	0.000	0.000	0.000
22	A	22	ASN	0	0.003	-0.002	15.444	-0.023	-0.023	0.000	0.000	0.000	0.000
23	A	23	ILE	0	-0.012	-0.011	17.149	-0.019	-0.019	0.000	0.000	0.000	0.000
24	A	24	ALA	0	0.042	0.032	18.599	0.015	0.015	0.000	0.000	0.000	0.000
25	A	25	ASP	-1	-0.718	-0.819	20.557	0.009	0.009	0.000	0.000	0.000	0.000
26	A	26	PRO	0	-0.056	-0.018	24.104	-0.018	-0.018	0.000	0.000	0.000	0.000
27	A	27	ASN	0	0.020	0.003	25.323	0.012	0.012	0.000	0.000	0.000	0.000
28	A	28	SER	0	0.008	-0.017	27.610	0.006	0.006	0.000	0.000	0.000	0.000
29	A	29	GLY	0	-0.040	-0.019	29.716	0.005	0.005	0.000	0.000	0.000	0.000
30	A	30	GLY	0	-0.001	0.019	28.197	0.001	0.001	0.000	0.000	0.000	0.000
31	A	31	VAL	0	0.032	0.010	22.718	0.007	0.007	0.000	0.000	0.000	0.000
32	A	32	SER	0	-0.002	-0.013	20.636	-0.005	-0.005	0.000	0.000	0.000	0.000
33	A	33	HIS	0	-0.020	-0.038	17.730	0.015	0.015	0.000	0.000	0.000	0.000
34	A	34	ASN	0	-0.017	0.010	14.998	0.037	0.037	0.000	0.000	0.000	0.000
35	A	35	LYS	1	0.888	0.940	13.805	0.275	0.275	0.000	0.000	0.000	0.000
36	A	36	PHE	0	0.010	-0.010	8.534	0.091	0.091	0.000	0.000	0.000	0.000
37	A	37	GLN	0	0.025	0.020	6.162	0.201	0.201	0.000	0.000	0.000	0.000
38	A	38	GLN	0	-0.018	-0.017	1.979	-6.061	-8.582	8.841	-3.309	-3.012	-0.034
39	A	39	PHE	0	0.039	0.012	5.204	0.661	0.705	-0.001	-0.003	-0.039	0.000
40	A	40	ASN	0	0.047	0.032	3.209	-0.967	0.014	0.255	-0.324	-0.911	-0.004
41	A	41	VAL	0	-0.023	-0.006	6.100	0.355	0.355	0.000	0.000	0.000	0.000
42	A	42	ALA	0	0.021	0.019	7.027	-0.003	-0.003	0.000	0.000	0.000	0.000
43	A	43	ASN	0	0.030	0.020	9.113	-0.141	-0.141	0.000	0.000	0.000	0.000
44	A	44	PRO	0	0.011	-0.012	11.741	0.186	0.186	0.000	0.000	0.000	0.000
45	A	45	GLY	0	0.035	0.012	13.072	-0.114	-0.114	0.000	0.000	0.000	0.000
46	A	46	VAL	0	-0.028	-0.005	12.085	0.091	0.091	0.000	0.000	0.000	0.000
47	A	47	VAL	0	0.003	0.012	14.087	-0.056	-0.056	0.000	0.000	0.000	0.000
48	A	48	PHE	0	0.002	-0.005	14.525	0.008	0.008	0.000	0.000	0.000	0.000
49	A	49	ASN	0	-0.006	-0.022	18.255	-0.021	-0.021	0.000	0.000	0.000	0.000
50	A	50	ASN	0	0.033	0.009	20.895	-0.026	-0.026	0.000	0.000	0.000	0.000
51	A	51	GLY	0	0.052	0.027	23.784	-0.011	-0.011	0.000	0.000	0.000	0.000
52	A	52	LEU	0	0.046	0.019	26.303	0.000	0.000	0.000	0.000	0.000	0.000
53	A	53	THR	0	0.012	-0.003	29.139	-0.005	-0.005	0.000	0.000	0.000	0.000
54	A	54	ASP	-1	-0.796	-0.868	27.891	0.161	0.161	0.000	0.000	0.000	0.000
55	A	55	GLY	0	0.008	0.010	27.351	-0.014	-0.014	0.000	0.000	0.000	0.000
56	A	56	VAL	0	-0.037	-0.014	25.565	0.020	0.020	0.000	0.000	0.000	0.000
57	A	57	SER	0	-0.028	0.004	21.528	-0.006	-0.006	0.000	0.000	0.000	0.000
58	A	58	ARG	1	0.894	0.922	23.396	-0.197	-0.197	0.000	0.000	0.000	0.000
59	A	59	ILE	0	-0.032	-0.026	16.721	0.013	0.013	0.000	0.000	0.000	0.000
60	A	60	GLY	0	-0.005	0.000	18.871	0.058	0.058	0.000	0.000	0.000	0.000
61	A	61	GLY	0	0.003	0.018	19.640	0.016	0.016	0.000	0.000	0.000	0.000
62	A	62	ALA	0	0.000	-0.005	23.040	-0.016	-0.016	0.000	0.000	0.000	0.000
63	A	63	LEU	0	-0.040	-0.015	20.996	0.034	0.034	0.000	0.000	0.000	0.000
64	A	64	THR	0	0.023	0.013	23.606	-0.014	-0.014	0.000	0.000	0.000	0.000
65	A	65	LYS	1	0.811	0.896	24.295	-0.125	-0.125	0.000	0.000	0.000	0.000
66	A	66	ASN	0	-0.012	-0.028	21.086	0.017	0.017	0.000	0.000	0.000	0.000
67	A	67	PRO	0	-0.016	-0.008	22.231	-0.016	-0.016	0.000	0.000	0.000	0.000
68	A	68	ASN	0	-0.053	-0.029	19.659	-0.014	-0.014	0.000	0.000	0.000	0.000
69	A	69	LEU	0	-0.091	-0.026	23.332	-0.017	-0.017	0.000	0.000	0.000	0.000
70	A	70	THR	0	-0.009	-0.013	26.268	0.003	0.003	0.000	0.000	0.000	0.000
71	A	71	ARG	1	0.815	0.885	28.505	0.007	0.007	0.000	0.000	0.000	0.000
72	A	72	GLN	0	-0.030	-0.021	26.921	-0.004	-0.004	0.000	0.000	0.000	0.000
73	A	73	ALA	0	0.007	0.013	23.903	-0.010	-0.010	0.000	0.000	0.000	0.000
74	A	74	SER	0	-0.038	-0.032	25.864	0.012	0.012	0.000	0.000	0.000	0.000
75	A	75	ALA	0	0.018	0.017	23.717	0.002	0.002	0.000	0.000	0.000	0.000
76	A	76	ILE	0	0.006	0.006	17.886	-0.001	-0.001	0.000	0.000	0.000	0.000
77	A	77	LEU	0	-0.008	0.004	17.284	-0.006	-0.006	0.000	0.000	0.000	0.000
78	A	78	ALA	0	-0.002	0.001	12.652	0.017	0.017	0.000	0.000	0.000	0.000
79	A	79	GLU	-1	-0.774	-0.852	13.864	-0.392	-0.392	0.000	0.000	0.000	0.000
80	A	80	VAL	0	-0.016	-0.011	8.189	0.037	0.037	0.000	0.000	0.000	0.000
81	A	81	THR	0	-0.064	-0.062	10.827	0.000	0.000	0.000	0.000	0.000	0.000
82	A	82	ASP	-1	-0.786	-0.855	8.266	-1.356	-1.356	0.000	0.000	0.000	0.000
83	A	83	THR	0	0.000	-0.012	9.355	-0.024	-0.024	0.000	0.000	0.000	0.000
84	A	84	SER	0	-0.022	0.014	5.302	-0.145	-0.145	0.000	0.000	0.000	0.000
85	A	85	PRO	0	0.034	0.012	7.057	0.212	0.212	0.000	0.000	0.000	0.000
86	A	86	SER	0	-0.043	-0.025	5.872	-0.452	-0.452	0.000	0.000	0.000	0.000
87	A	87	ARG	1	0.821	0.896	5.931	-0.159	-0.159	0.000	0.000	0.000	0.000
88	A	88	LEU	0	-0.022	-0.015	7.506	-0.008	-0.008	0.000	0.000	0.000	0.000
89	A	89	ALA	0	-0.017	-0.010	10.307	0.023	0.023	0.000	0.000	0.000	0.000
90	A	90	GLY	0	0.068	0.039	11.902	0.077	0.077	0.000	0.000	0.000	0.000
91	A	91	THR	0	-0.100	-0.067	14.658	-0.071	-0.071	0.000	0.000	0.000	0.000
92	A	92	LEU	0	0.024	0.007	13.426	0.029	0.029	0.000	0.000	0.000	0.000
93	A	93	GLU	-1	-0.761	-0.885	16.897	0.240	0.240	0.000	0.000	0.000	0.000
94	A	94	VAL	0	-0.014	0.010	19.108	0.002	0.002	0.000	0.000	0.000	0.000
95	A	95	TYR	0	0.003	-0.009	21.659	0.004	0.004	0.000	0.000	0.000	0.000
96	A	96	GLY	0	0.029	0.016	23.536	-0.011	-0.011	0.000	0.000	0.000	0.000
97	A	97	LYS	1	0.826	0.913	26.831	-0.035	-0.035	0.000	0.000	0.000	0.000
98	A	98	GLY	0	0.064	0.046	25.995	0.001	0.001	0.000	0.000	0.000	0.000
99	A	99	ALA	0	-0.036	-0.021	23.526	-0.011	-0.011	0.000	0.000	0.000	0.000
100	A	100	ASP	-1	-0.764	-0.863	23.769	-0.013	-0.013	0.000	0.000	0.000	0.000
101	A	101	LEU	0	-0.025	-0.004	17.813	0.001	0.001	0.000	0.000	0.000	0.000
102	A	102	ILE	0	0.002	-0.003	18.428	-0.008	-0.008	0.000	0.000	0.000	0.000
103	A	103	ILE	0	-0.016	-0.004	12.130	-0.004	-0.004	0.000	0.000	0.000	0.000
104	A	104	ALA	0	0.027	0.005	14.488	0.003	0.003	0.000	0.000	0.000	0.000
105	A	105	ASN	0	-0.002	-0.030	8.574	0.020	0.020	0.000	0.000	0.000	0.000
106	A	106	PRO	0	-0.006	-0.016	12.767	0.004	0.004	0.000	0.000	0.000	0.000
107	A	107	ASN	0	-0.042	-0.016	10.086	0.140	0.140	0.000	0.000	0.000	0.000
108	A	108	GLY	0	-0.021	-0.002	12.303	-0.003	-0.003	0.000	0.000	0.000	0.000
109	A	109	ILE	0	-0.046	-0.024	10.455	-0.120	-0.120	0.000	0.000	0.000	0.000
110	A	110	SER	0	-0.051	-0.028	10.063	0.054	0.054	0.000	0.000	0.000	0.000
111	A	111	VAL	0	0.023	0.004	10.760	0.004	0.004	0.000	0.000	0.000	0.000
112	A	112	ASN	0	0.002	-0.005	12.728	-0.028	-0.028	0.000	0.000	0.000	0.000
113	A	113	GLY	0	0.019	0.021	14.125	0.079	0.079	0.000	0.000	0.000	0.000
114	A	114	LEU	0	-0.033	-0.001	13.633	0.041	0.041	0.000	0.000	0.000	0.000
115	A	115	SER	0	-0.018	-0.008	16.650	-0.017	-0.017	0.000	0.000	0.000	0.000
116	A	116	THR	0	0.020	0.010	18.215	-0.003	-0.003	0.000	0.000	0.000	0.000
117	A	117	LEU	0	-0.003	-0.009	20.608	0.006	0.006	0.000	0.000	0.000	0.000
118	A	118	ASN	0	-0.063	-0.044	22.614	-0.010	-0.010	0.000	0.000	0.000	0.000
119	A	119	ALA	0	0.049	0.037	21.500	-0.007	-0.007	0.000	0.000	0.000	0.000
120	A	120	SER	0	-0.019	-0.011	23.635	0.007	0.007	0.000	0.000	0.000	0.000
121	A	121	ASN	0	0.010	-0.017	24.546	0.005	0.005	0.000	0.000	0.000	0.000
122	A	122	LEU	0	-0.032	-0.002	17.199	0.004	0.004	0.000	0.000	0.000	0.000
123	A	123	THR	0	0.011	0.007	20.215	0.006	0.006	0.000	0.000	0.000	0.000
124	A	124	LEU	0	-0.029	-0.008	14.738	-0.015	-0.015	0.000	0.000	0.000	0.000
125	A	125	THR	0	0.011	-0.014	16.354	0.011	0.011	0.000	0.000	0.000	0.000
126	A	126	THR	0	-0.033	-0.026	14.775	-0.030	-0.030	0.000	0.000	0.000	0.000
127	A	127	GLY	0	0.019	0.007	16.744	-0.022	-0.022	0.000	0.000	0.000	0.000
128	A	128	ARG	1	0.837	0.878	14.082	0.513	0.513	0.000	0.000	0.000	0.000
129	A	129	PRO	0	-0.007	-0.009	17.673	0.031	0.031	0.000	0.000	0.000	0.000
130	A	130	SER	0	-0.019	0.012	20.758	-0.010	-0.010	0.000	0.000	0.000	0.000
131	A	131	VAL	0	-0.015	-0.015	22.103	0.014	0.014	0.000	0.000	0.000	0.000
132	A	132	ASN	0	0.005	0.005	24.945	0.002	0.002	0.000	0.000	0.000	0.000
133	A	133	GLY	0	0.048	0.023	28.411	0.009	0.009	0.000	0.000	0.000	0.000
134	A	134	GLY	0	0.035	0.010	27.577	-0.003	-0.003	0.000	0.000	0.000	0.000
135	A	135	ARG	1	0.881	0.951	28.583	0.061	0.061	0.000	0.000	0.000	0.000
136	A	136	ILE	0	0.065	0.031	22.587	-0.009	-0.009	0.000	0.000	0.000	0.000
137	A	137	GLY	0	0.011	0.021	25.434	0.009	0.009	0.000	0.000	0.000	0.000
138	A	138	LEU	0	-0.023	-0.013	20.224	-0.018	-0.018	0.000	0.000	0.000	0.000
139	A	139	ASP	-1	-0.763	-0.843	22.531	-0.191	-0.191	0.000	0.000	0.000	0.000
140	A	140	VAL	0	-0.006	0.000	20.909	-0.040	-0.040	0.000	0.000	0.000	0.000
141	A	141	GLN	0	0.048	0.009	21.337	0.016	0.016	0.000	0.000	0.000	0.000
142	A	142	GLN	0	-0.011	-0.002	17.637	-0.012	-0.012	0.000	0.000	0.000	0.000
143	A	143	GLY	0	0.098	0.074	16.281	-0.001	-0.001	0.000	0.000	0.000	0.000
144	A	144	THR	0	-0.008	-0.016	15.587	0.070	0.070	0.000	0.000	0.000	0.000
145	A	145	VAL	0	0.014	0.011	14.713	-0.058	-0.058	0.000	0.000	0.000	0.000
146	A	146	THR	0	-0.006	-0.010	14.508	0.040	0.040	0.000	0.000	0.000	0.000
147	A	147	ILE	0	-0.022	-0.003	14.942	0.009	0.009	0.000	0.000	0.000	0.000
148	A	148	GLU	-1	-0.745	-0.854	11.982	0.187	0.187	0.000	0.000	0.000	0.000
149	A	149	ARG	1	1.010	0.984	16.913	-0.214	-0.214	0.000	0.000	0.000	0.000
150	A	150	GLY	0	-0.026	0.000	17.442	0.002	0.002	0.000	0.000	0.000	0.000
151	A	151	GLY	0	-0.010	0.001	18.425	0.002	0.002	0.000	0.000	0.000	0.000
152	A	152	VAL	0	-0.020	-0.013	17.898	0.019	0.019	0.000	0.000	0.000	0.000
153	A	153	ASN	0	-0.021	-0.010	20.161	-0.020	-0.020	0.000	0.000	0.000	0.000
154	A	154	ALA	0	0.056	0.008	22.138	0.007	0.007	0.000	0.000	0.000	0.000
155	A	155	THR	0	-0.007	-0.035	24.037	-0.009	-0.009	0.000	0.000	0.000	0.000
156	A	156	GLY	0	-0.043	-0.012	25.609	0.011	0.011	0.000	0.000	0.000	0.000
157	A	157	LEU	0	-0.031	0.030	22.001	-0.005	-0.005	0.000	0.000	0.000	0.000
158	A	158	GLY	0	0.026	0.007	26.580	0.000	0.000	0.000	0.000	0.000	0.000
159	A	159	TYR	0	-0.042	-0.028	24.855	0.003	0.003	0.000	0.000	0.000	0.000
160	A	160	PHE	0	0.020	0.000	18.688	0.005	0.005	0.000	0.000	0.000	0.000
161	A	161	ASP	-1	-0.746	-0.826	22.578	-0.065	-0.065	0.000	0.000	0.000	0.000
162	A	162	VAL	0	-0.013	-0.007	18.799	-0.012	-0.012	0.000	0.000	0.000	0.000
163	A	163	VAL	0	0.017	0.008	20.083	0.009	0.009	0.000	0.000	0.000	0.000
164	A	164	ALA	0	0.021	0.022	18.517	-0.035	-0.035	0.000	0.000	0.000	0.000
165	A	165	ARG	1	0.758	0.882	19.808	0.280	0.280	0.000	0.000	0.000	0.000
166	A	166	LEU	0	-0.011	-0.001	20.125	0.028	0.028	0.000	0.000	0.000	0.000
167	A	167	VAL	0	-0.002	-0.009	19.547	-0.022	-0.022	0.000	0.000	0.000	0.000
168	A	168	LYS	1	0.894	0.958	18.808	0.174	0.174	0.000	0.000	0.000	0.000
169	A	169	LEU	0	0.001	-0.009	19.471	0.006	0.006	0.000	0.000	0.000	0.000
170	A	170	GLN	0	-0.011	-0.028	19.071	-0.019	-0.019	0.000	0.000	0.000	0.000
171	A	171	GLY	0	0.040	0.019	20.713	0.032	0.032	0.000	0.000	0.000	0.000
172	A	172	ALA	0	-0.017	0.017	21.640	-0.022	-0.022	0.000	0.000	0.000	0.000
173	A	173	VAL	0	0.019	0.019	21.626	0.010	0.010	0.000	0.000	0.000	0.000
174	A	174	SER	0	-0.017	-0.003	23.977	-0.003	-0.003	0.000	0.000	0.000	0.000
175	A	175	SER	0	0.030	0.025	25.556	0.007	0.007	0.000	0.000	0.000	0.000
176	A	176	LYS	1	0.938	0.958	24.523	-0.178	-0.178	0.000	0.000	0.000	0.000
177	A	177	GLN	0	0.085	0.031	29.705	-0.012	-0.012	0.000	0.000	0.000	0.000
178	A	178	GLY	0	0.002	-0.001	33.271	0.006	0.006	0.000	0.000	0.000	0.000
179	A	179	LYS	1	0.886	0.962	31.157	-0.111	-0.111	0.000	0.000	0.000	0.000
180	A	180	PRO	0	0.034	0.006	31.224	-0.005	-0.005	0.000	0.000	0.000	0.000
181	A	181	LEU	0	-0.028	0.000	30.161	0.005	0.005	0.000	0.000	0.000	0.000
182	A	182	ALA	0	0.053	0.045	27.025	-0.007	-0.007	0.000	0.000	0.000	0.000
183	A	183	ASP	-1	-0.870	-0.921	29.002	0.000	0.000	0.000	0.000	0.000	0.000
184	A	184	ILE	0	0.004	-0.005	25.117	0.001	0.001	0.000	0.000	0.000	0.000
185	A	185	ALA	0	-0.019	-0.007	25.873	0.000	0.000	0.000	0.000	0.000	0.000
186	A	186	VAL	0	0.004	0.007	22.956	-0.006	-0.006	0.000	0.000	0.000	0.000
187	A	187	VAL	0	-0.014	-0.015	24.154	0.008	0.008	0.000	0.000	0.000	0.000
188	A	188	ALA	0	0.013	-0.003	23.852	-0.019	-0.019	0.000	0.000	0.000	0.000
189	A	189	GLY	0	0.026	0.011	24.313	0.017	0.017	0.000	0.000	0.000	0.000
190	A	190	ALA	0	-0.032	-0.019	24.868	-0.016	-0.016	0.000	0.000	0.000	0.000
191	A	191	ASN	0	-0.004	0.001	25.670	0.032	0.032	0.000	0.000	0.000	0.000
192	A	192	ARG	1	0.865	0.902	25.742	0.152	0.152	0.000	0.000	0.000	0.000
193	A	193	TYR	0	-0.064	-0.066	24.814	0.014	0.014	0.000	0.000	0.000	0.000
194	A	194	ASP	-1	-0.795	-0.879	26.168	-0.100	-0.100	0.000	0.000	0.000	0.000
195	A	195	HIS	0	-0.037	-0.034	23.816	-0.007	-0.007	0.000	0.000	0.000	0.000
196	A	196	ALA	0	-0.055	-0.022	26.933	0.012	0.012	0.000	0.000	0.000	0.000
197	A	197	THR	0	-0.063	-0.068	30.251	0.008	0.008	0.000	0.000	0.000	0.000
198	A	198	ARG	1	0.828	0.895	27.563	0.052	0.052	0.000	0.000	0.000	0.000
199	A	199	ARG	1	0.900	0.957	29.767	0.073	0.073	0.000	0.000	0.000	0.000
200	A	200	ALA	0	0.002	0.003	28.937	-0.009	-0.009	0.000	0.000	0.000	0.000
201	A	201	THR	0	-0.009	-0.004	30.199	0.010	0.010	0.000	0.000	0.000	0.000
202	A	202	PRO	0	0.031	0.010	30.432	-0.012	-0.012	0.000	0.000	0.000	0.000
203	A	203	ILE	0	-0.046	-0.010	25.714	0.005	0.005	0.000	0.000	0.000	0.000
204	A	204	ALA	0	-0.005	-0.001	29.812	-0.003	-0.003	0.000	0.000	0.000	0.000
205	A	205	ALA	0	0.002	-0.007	25.537	-0.014	-0.014	0.000	0.000	0.000	0.000
206	A	206	GLY	0	0.001	0.010	25.839	0.011	0.011	0.000	0.000	0.000	0.000
207	A	207	ALA	0	0.015	0.012	24.664	0.002	0.002	0.000	0.000	0.000	0.000
208	A	208	ARG	1	0.975	0.991	26.515	0.221	0.221	0.000	0.000	0.000	0.000
209	A	209	GLY	0	0.038	0.024	23.979	-0.023	-0.023	0.000	0.000	0.000	0.000
210	A	210	ALA	0	0.010	-0.010	23.828	-0.017	-0.017	0.000	0.000	0.000	0.000
211	A	211	ALA	0	-0.044	-0.022	26.370	0.005	0.005	0.000	0.000	0.000	0.000
212	A	212	ALA	0	0.060	0.022	29.878	0.003	0.003	0.000	0.000	0.000	0.000
213	A	213	GLY	0	0.006	0.002	32.860	0.001	0.001	0.000	0.000	0.000	0.000
214	A	214	ALA	0	-0.034	0.003	27.376	0.005	0.005	0.000	0.000	0.000	0.000
215	A	215	TYR	0	-0.077	-0.063	26.991	0.002	0.002	0.000	0.000	0.000	0.000
216	A	216	ALA	0	0.017	0.012	25.229	-0.016	-0.016	0.000	0.000	0.000	0.000
217	A	217	ILE	0	-0.016	-0.006	24.028	-0.013	-0.013	0.000	0.000	0.000	0.000
218	A	218	ASP	-1	-0.828	-0.897	23.871	-0.087	-0.087	0.000	0.000	0.000	0.000
219	A	219	GLY	0	0.012	0.014	23.746	-0.002	-0.002	0.000	0.000	0.000	0.000
220	A	220	THR	0	0.020	-0.004	24.154	0.010	0.010	0.000	0.000	0.000	0.000
221	A	221	ALA	0	0.063	0.024	26.632	0.004	0.004	0.000	0.000	0.000	0.000
222	A	222	ALA	0	-0.011	-0.009	24.085	0.007	0.007	0.000	0.000	0.000	0.000
223	A	223	GLY	0	-0.033	0.000	24.227	0.012	0.012	0.000	0.000	0.000	0.000
224	A	224	ALA	0	-0.003	0.002	25.104	-0.012	-0.012	0.000	0.000	0.000	0.000
225	A	225	MET	0	-0.031	-0.012	25.836	0.001	0.001	0.000	0.000	0.000	0.000
226	A	226	TYR	0	-0.048	-0.031	28.228	-0.003	-0.003	0.000	0.000	0.000	0.000
227	A	227	GLY	0	0.062	0.016	29.153	0.005	0.005	0.000	0.000	0.000	0.000
228	A	228	LYS	1	0.843	0.904	30.739	-0.018	-0.018	0.000	0.000	0.000	0.000
229	A	229	HIS	0	-0.013	-0.016	32.520	-0.001	-0.001	0.000	0.000	0.000	0.000
230	A	230	ILE	0	-0.017	-0.002	29.210	0.000	0.000	0.000	0.000	0.000	0.000
231	A	231	THR	0	-0.023	-0.014	29.911	-0.002	-0.002	0.000	0.000	0.000	0.000
232	A	232	LEU	0	-0.021	-0.009	27.282	-0.004	-0.004	0.000	0.000	0.000	0.000
233	A	233	VAL	0	0.030	0.007	28.454	0.005	0.005	0.000	0.000	0.000	0.000
234	A	234	SER	0	0.006	0.024	27.953	-0.016	-0.016	0.000	0.000	0.000	0.000
235	A	235	SER	0	0.008	-0.031	28.969	0.007	0.007	0.000	0.000	0.000	0.000
236	A	236	ASP	-1	-0.784	-0.873	27.606	-0.197	-0.197	0.000	0.000	0.000	0.000
237	A	237	SER	0	0.002	-0.009	30.600	0.009	0.009	0.000	0.000	0.000	0.000
238	A	238	GLY	0	0.020	0.010	33.080	-0.008	-0.008	0.000	0.000	0.000	0.000
239	A	239	LEU	0	-0.044	-0.013	27.095	-0.001	-0.001	0.000	0.000	0.000	0.000
240	A	240	GLY	0	-0.006	0.001	30.401	0.008	0.008	0.000	0.000	0.000	0.000
241	A	241	VAL	0	-0.052	-0.035	29.141	-0.010	-0.010	0.000	0.000	0.000	0.000
242	A	242	ARG	1	0.902	0.940	27.255	0.083	0.083	0.000	0.000	0.000	0.000
243	A	243	GLN	0	-0.018	-0.017	26.615	-0.005	-0.005	0.000	0.000	0.000	0.000
244	A	244	LEU	0	0.026	0.000	29.298	0.005	0.005	0.000	0.000	0.000	0.000
245	A	245	GLY	0	-0.021	0.011	28.578	0.010	0.010	0.000	0.000	0.000	0.000
246	A	246	SER	0	-0.029	-0.015	29.565	-0.004	-0.004	0.000	0.000	0.000	0.000
247	A	247	LEU	0	0.003	0.012	29.970	0.002	0.002	0.000	0.000	0.000	0.000
248	A	248	SER	0	-0.016	-0.014	32.406	-0.001	-0.001	0.000	0.000	0.000	0.000
249	A	249	SER	0	0.054	0.007	33.186	0.000	0.000	0.000	0.000	0.000	0.000
250	A	250	PRO	0	-0.020	-0.004	35.056	-0.001	-0.001	0.000	0.000	0.000	0.000
251	A	251	SER	0	0.031	0.014	37.098	0.001	0.001	0.000	0.000	0.000	0.000
252	A	252	ALA	0	0.014	0.005	36.563	-0.004	-0.004	0.000	0.000	0.000	0.000
253	A	253	ILE	0	-0.007	0.016	33.913	0.001	0.001	0.000	0.000	0.000	0.000
254	A	254	THR	0	-0.024	-0.009	34.242	-0.001	-0.001	0.000	0.000	0.000	0.000
255	A	255	VAL	0	0.005	-0.001	32.156	-0.003	-0.003	0.000	0.000	0.000	0.000
256	A	256	SER	0	-0.035	-0.011	33.066	0.001	0.001	0.000	0.000	0.000	0.000
257	A	257	SER	0	0.029	-0.003	32.539	-0.010	-0.010	0.000	0.000	0.000	0.000
258	A	258	GLN	0	0.002	0.011	33.160	0.007	0.007	0.000	0.000	0.000	0.000
259	A	259	GLY	0	0.053	0.021	34.372	-0.004	-0.004	0.000	0.000	0.000	0.000
260	A	260	GLU	-1	-0.860	-0.893	34.127	-0.068	-0.068	0.000	0.000	0.000	0.000
261	A	261	ILE	0	-0.027	-0.017	33.742	-0.005	-0.005	0.000	0.000	0.000	0.000
262	A	262	ALA	0	0.031	0.027	33.525	0.004	0.004	0.000	0.000	0.000	0.000
263	A	263	LEU	0	-0.017	-0.016	32.659	-0.001	-0.001	0.000	0.000	0.000	0.000
264	A	264	GLY	0	0.047	0.023	33.727	0.001	0.001	0.000	0.000	0.000	0.000
265	A	265	ASP	-1	-0.867	-0.918	35.306	0.015	0.015	0.000	0.000	0.000	0.000
266	A	266	ALA	0	0.000	-0.012	35.043	0.000	0.000	0.000	0.000	0.000	0.000
267	A	267	THR	0	-0.023	-0.015	36.702	0.000	0.000	0.000	0.000	0.000	0.000
268	A	268	VAL	0	-0.025	-0.003	37.425	0.002	0.002	0.000	0.000	0.000	0.000
269	A	269	GLN	0	-0.012	-0.005	38.678	-0.001	-0.001	0.000	0.000	0.000	0.000
270	A	270	ARG	1	0.860	0.923	41.392	-0.019	-0.019	0.000	0.000	0.000	0.000
271	A	271	GLY	0	0.076	0.041	41.624	0.000	0.000	0.000	0.000	0.000	0.000
272	A	272	PRO	0	-0.012	0.000	40.550	0.001	0.001	0.000	0.000	0.000	0.000
273	A	273	LEU	0	0.028	0.013	38.167	0.000	0.000	0.000	0.000	0.000	0.000
274	A	274	SER	0	-0.016	-0.011	38.704	-0.001	-0.001	0.000	0.000	0.000	0.000
275	A	275	LEU	0	-0.010	-0.005	36.307	-0.003	-0.003	0.000	0.000	0.000	0.000
276	A	276	LYS	1	0.892	0.938	37.517	0.041	0.041	0.000	0.000	0.000	0.000
277	A	277	GLY	0	0.036	0.004	37.120	-0.005	-0.005	0.000	0.000	0.000	0.000
278	A	278	ALA	0	-0.007	0.016	37.448	0.004	0.004	0.000	0.000	0.000	0.000
279	A	279	GLY	0	-0.010	-0.007	38.000	0.001	0.001	0.000	0.000	0.000	0.000
280	A	280	VAL	0	0.012	-0.001	39.318	0.004	0.004	0.000	0.000	0.000	0.000
281	A	281	VAL	0	0.008	0.006	38.167	-0.003	-0.003	0.000	0.000	0.000	0.000
282	A	282	SER	0	-0.049	-0.024	38.095	0.005	0.005	0.000	0.000	0.000	0.000
283	A	283	ALA	0	0.009	-0.012	37.682	-0.002	-0.002	0.000	0.000	0.000	0.000
284	A	284	GLY	0	0.010	0.027	38.112	0.001	0.001	0.000	0.000	0.000	0.000
285	A	285	LYS	1	0.842	0.911	39.414	-0.016	-0.016	0.000	0.000	0.000	0.000
286	A	286	LEU	0	0.024	0.015	38.920	0.001	0.001	0.000	0.000	0.000	0.000
287	A	287	ALA	0	-0.002	0.000	41.117	0.001	0.001	0.000	0.000	0.000	0.000
288	A	288	SER	0	0.051	0.013	41.609	0.000	0.000	0.000	0.000	0.000	0.000
289	A	289	GLY	0	-0.016	-0.011	43.763	0.000	0.000	0.000	0.000	0.000	0.000
290	A	290	GLY	0	-0.042	-0.038	45.724	0.002	0.002	0.000	0.000	0.000	0.000
291	A	291	GLY	0	-0.055	-0.020	47.036	-0.002	-0.002	0.000	0.000	0.000	0.000
292	A	292	ALA	0	0.062	0.054	44.978	-0.002	-0.002	0.000	0.000	0.000	0.000
293	A	293	VAL	0	0.014	-0.005	42.691	0.000	0.000	0.000	0.000	0.000	0.000
294	A	294	ASN	0	-0.046	-0.016	42.997	-0.004	-0.004	0.000	0.000	0.000	0.000
295	A	295	VAL	0	0.058	0.019	41.241	-0.001	-0.001	0.000	0.000	0.000	0.000
296	A	296	ALA	0	-0.041	-0.015	41.810	0.001	0.001	0.000	0.000	0.000	0.000
297	A	297	GLY	0	0.074	0.054	41.246	-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:1:GLN)