FMO DATABASE

FMODB ID: 7246K

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	OptH
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	-3575293.840005
FMO2-HF: Nuclear repulsion	3473710.696539
FMO2-HF: Total energy	-101583.143466
FMO2-MP2: Total energy	-101886.227909

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.
-3.196	-21.846	35.929	-10.844	-6.434	-0.048

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 : 0.003 / q_NPA : -0.010

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	-0.039	-0.007	3.768	-3.035	-1.335	-0.031	-0.874	-0.795	0.003
4	A	4	VAL	0	0.009	0.006	4.912	0.424	0.424	0.000	0.000	0.000	0.000
5	A	5	PRO	0	0.017	0.007	7.398	-0.276	-0.276	0.000	0.000	0.000	0.000
6	A	6	GLN	0	0.034	0.019	10.856	0.002	0.002	0.000	0.000	0.000	0.000
7	A	7	GLY	0	0.005	0.002	13.532	0.038	0.038	0.000	0.000	0.000	0.000
8	A	8	GLN	0	0.070	0.024	17.314	0.013	0.013	0.000	0.000	0.000	0.000
9	A	9	THR	0	-0.026	-0.012	14.089	0.026	0.026	0.000	0.000	0.000	0.000
10	A	10	GLN	0	0.014	0.014	14.781	0.023	0.023	0.000	0.000	0.000	0.000
11	A	11	VAL	0	0.005	-0.009	10.406	-0.003	-0.003	0.000	0.000	0.000	0.000
12	A	12	LEU	0	-0.024	0.004	13.412	0.047	0.047	0.000	0.000	0.000	0.000
13	A	13	GLN	0	-0.004	-0.034	8.577	0.245	0.245	0.000	0.000	0.000	0.000
14	A	14	GLY	0	0.063	0.024	12.066	-0.097	-0.097	0.000	0.000	0.000	0.000
15	A	15	GLY	0	0.002	-0.001	11.921	-0.117	-0.117	0.000	0.000	0.000	0.000
16	A	16	ASN	0	-0.009	-0.013	11.626	0.251	0.251	0.000	0.000	0.000	0.000
17	A	17	LYS	1	0.894	0.984	14.187	-0.710	-0.710	0.000	0.000	0.000	0.000
18	A	18	VAL	0	0.022	0.019	12.935	0.160	0.160	0.000	0.000	0.000	0.000
19	A	19	PRO	0	-0.013	-0.007	10.134	-0.120	-0.120	0.000	0.000	0.000	0.000
20	A	20	VAL	0	0.022	0.010	13.186	-0.080	-0.080	0.000	0.000	0.000	0.000
21	A	21	VAL	0	-0.001	-0.004	12.596	-0.005	-0.005	0.000	0.000	0.000	0.000
22	A	22	ASN	0	0.010	-0.002	15.239	-0.008	-0.008	0.000	0.000	0.000	0.000
23	A	23	ILE	0	-0.025	-0.016	17.076	-0.031	-0.031	0.000	0.000	0.000	0.000
24	A	24	ALA	0	0.043	0.031	18.426	0.016	0.016	0.000	0.000	0.000	0.000
25	A	25	ASP	-1	-0.691	-0.818	20.405	0.005	0.005	0.000	0.000	0.000	0.000
26	A	26	PRO	0	-0.065	-0.019	23.969	-0.022	-0.022	0.000	0.000	0.000	0.000
27	A	27	ASN	0	0.006	-0.001	25.189	0.014	0.014	0.000	0.000	0.000	0.000
28	A	28	SER	0	-0.003	-0.025	27.496	0.008	0.008	0.000	0.000	0.000	0.000
29	A	29	GLY	0	-0.028	-0.015	29.599	0.007	0.007	0.000	0.000	0.000	0.000
30	A	30	GLY	0	0.005	0.024	28.073	0.003	0.003	0.000	0.000	0.000	0.000
31	A	31	VAL	0	0.030	0.010	22.740	0.010	0.010	0.000	0.000	0.000	0.000
32	A	32	SER	0	-0.005	-0.014	20.461	-0.010	-0.010	0.000	0.000	0.000	0.000
33	A	33	HIS	0	-0.027	-0.039	17.584	0.021	0.021	0.000	0.000	0.000	0.000
34	A	34	ASN	0	-0.016	0.014	14.819	0.024	0.024	0.000	0.000	0.000	0.000
35	A	35	LYS	1	0.936	0.986	13.742	0.349	0.349	0.000	0.000	0.000	0.000
36	A	36	PHE	0	0.011	-0.007	8.398	0.093	0.093	0.000	0.000	0.000	0.000
37	A	37	GLN	0	0.019	0.016	6.346	0.133	0.133	0.000	0.000	0.000	0.000
38	A	38	GLN	0	0.010	0.009	1.659	1.594	-19.830	35.687	-9.618	-4.645	-0.047
39	A	39	PHE	0	0.045	0.014	5.154	0.630	0.675	-0.001	-0.003	-0.041	0.000
40	A	40	ASN	0	0.043	0.021	3.185	-0.733	0.296	0.274	-0.349	-0.953	-0.004
41	A	41	VAL	0	-0.017	0.000	6.048	0.316	0.316	0.000	0.000	0.000	0.000
42	A	42	ALA	0	0.003	0.007	7.252	0.065	0.065	0.000	0.000	0.000	0.000
43	A	43	ASN	0	0.028	0.020	9.289	-0.234	-0.234	0.000	0.000	0.000	0.000
44	A	44	PRO	0	0.025	-0.008	11.681	0.235	0.235	0.000	0.000	0.000	0.000
45	A	45	GLY	0	0.027	0.011	12.978	-0.141	-0.141	0.000	0.000	0.000	0.000
46	A	46	VAL	0	-0.028	-0.002	12.085	0.111	0.111	0.000	0.000	0.000	0.000
47	A	47	VAL	0	0.003	0.012	14.087	-0.064	-0.064	0.000	0.000	0.000	0.000
48	A	48	PHE	0	0.002	-0.007	14.306	-0.005	-0.005	0.000	0.000	0.000	0.000
49	A	49	ASN	0	-0.006	-0.021	18.063	-0.015	-0.015	0.000	0.000	0.000	0.000
50	A	50	ASN	0	0.033	0.006	20.693	-0.039	-0.039	0.000	0.000	0.000	0.000
51	A	51	GLY	0	0.043	0.017	23.595	-0.010	-0.010	0.000	0.000	0.000	0.000
52	A	52	LEU	0	0.048	0.018	26.101	-0.003	-0.003	0.000	0.000	0.000	0.000
53	A	53	THR	0	0.005	-0.010	28.937	-0.007	-0.007	0.000	0.000	0.000	0.000
54	A	54	ASP	-1	-0.815	-0.883	27.730	0.181	0.181	0.000	0.000	0.000	0.000
55	A	55	GLY	0	0.002	0.000	27.310	-0.015	-0.015	0.000	0.000	0.000	0.000
56	A	56	VAL	0	-0.034	-0.013	25.427	0.022	0.022	0.000	0.000	0.000	0.000
57	A	57	SER	0	-0.039	0.007	21.207	-0.006	-0.006	0.000	0.000	0.000	0.000
58	A	58	ARG	1	0.913	0.932	23.160	-0.263	-0.263	0.000	0.000	0.000	0.000
59	A	59	ILE	0	-0.039	-0.033	16.479	0.017	0.017	0.000	0.000	0.000	0.000
60	A	60	GLY	0	0.001	-0.001	18.645	0.073	0.073	0.000	0.000	0.000	0.000
61	A	61	GLY	0	-0.006	0.012	19.416	0.014	0.014	0.000	0.000	0.000	0.000
62	A	62	ALA	0	-0.001	-0.005	22.891	-0.019	-0.019	0.000	0.000	0.000	0.000
63	A	63	LEU	0	-0.048	-0.021	21.131	0.038	0.038	0.000	0.000	0.000	0.000
64	A	64	THR	0	0.020	0.016	23.597	-0.015	-0.015	0.000	0.000	0.000	0.000
65	A	65	LYS	1	0.876	0.943	24.076	-0.126	-0.126	0.000	0.000	0.000	0.000
66	A	66	ASN	0	-0.027	-0.027	20.911	0.010	0.010	0.000	0.000	0.000	0.000
67	A	67	PRO	0	-0.022	-0.013	22.040	-0.016	-0.016	0.000	0.000	0.000	0.000
68	A	68	ASN	0	-0.051	-0.030	19.475	-0.017	-0.017	0.000	0.000	0.000	0.000
69	A	69	LEU	0	-0.102	-0.029	23.296	-0.017	-0.017	0.000	0.000	0.000	0.000
70	A	70	THR	0	-0.034	-0.040	26.090	0.006	0.006	0.000	0.000	0.000	0.000
71	A	71	ARG	1	0.845	0.932	28.282	0.021	0.021	0.000	0.000	0.000	0.000
72	A	72	GLN	0	-0.030	-0.024	26.748	-0.006	-0.006	0.000	0.000	0.000	0.000
73	A	73	ALA	0	-0.002	0.010	23.735	-0.011	-0.011	0.000	0.000	0.000	0.000
74	A	74	SER	0	-0.053	-0.053	25.713	0.015	0.015	0.000	0.000	0.000	0.000
75	A	75	ALA	0	0.022	0.025	23.520	0.006	0.006	0.000	0.000	0.000	0.000
76	A	76	ILE	0	0.002	0.005	17.708	-0.007	-0.007	0.000	0.000	0.000	0.000
77	A	77	LEU	0	-0.001	0.008	17.349	0.002	0.002	0.000	0.000	0.000	0.000
78	A	78	ALA	0	-0.005	-0.001	12.487	0.007	0.007	0.000	0.000	0.000	0.000
79	A	79	GLU	-1	-0.785	-0.886	13.821	-0.428	-0.428	0.000	0.000	0.000	0.000
80	A	80	VAL	0	-0.032	-0.024	8.286	0.018	0.018	0.000	0.000	0.000	0.000
81	A	81	THR	0	-0.089	-0.076	10.823	0.007	0.007	0.000	0.000	0.000	0.000
82	A	82	ASP	-1	-0.811	-0.897	8.439	-1.460	-1.460	0.000	0.000	0.000	0.000
83	A	83	THR	0	0.007	0.007	9.531	-0.030	-0.030	0.000	0.000	0.000	0.000
84	A	84	SER	0	-0.008	0.015	5.267	-0.206	-0.206	0.000	0.000	0.000	0.000
85	A	85	PRO	0	0.036	0.018	6.883	0.197	0.197	0.000	0.000	0.000	0.000
86	A	86	SER	0	-0.039	-0.021	5.849	-0.435	-0.435	0.000	0.000	0.000	0.000
87	A	87	ARG	1	0.958	0.989	5.909	-0.852	-0.852	0.000	0.000	0.000	0.000
88	A	88	LEU	0	-0.021	-0.019	7.479	-0.022	-0.022	0.000	0.000	0.000	0.000
89	A	89	ALA	0	-0.025	-0.012	10.272	0.021	0.021	0.000	0.000	0.000	0.000
90	A	90	GLY	0	0.064	0.034	12.049	0.099	0.099	0.000	0.000	0.000	0.000
91	A	91	THR	0	-0.088	-0.059	14.897	-0.085	-0.085	0.000	0.000	0.000	0.000
92	A	92	LEU	0	0.008	0.002	13.467	0.033	0.033	0.000	0.000	0.000	0.000
93	A	93	GLU	-1	-0.748	-0.874	16.850	0.310	0.310	0.000	0.000	0.000	0.000
94	A	94	VAL	0	-0.022	0.007	19.108	-0.002	-0.002	0.000	0.000	0.000	0.000
95	A	95	TYR	0	-0.008	-0.028	21.651	0.007	0.007	0.000	0.000	0.000	0.000
96	A	96	GLY	0	0.031	0.018	23.536	-0.017	-0.017	0.000	0.000	0.000	0.000
97	A	97	LYS	1	0.878	0.958	26.694	-0.043	-0.043	0.000	0.000	0.000	0.000
98	A	98	GLY	0	0.049	0.039	25.890	0.002	0.002	0.000	0.000	0.000	0.000
99	A	99	ALA	0	-0.033	-0.029	23.383	-0.015	-0.015	0.000	0.000	0.000	0.000
100	A	100	ASP	-1	-0.789	-0.886	23.774	0.018	0.018	0.000	0.000	0.000	0.000
101	A	101	LEU	0	-0.016	-0.004	17.749	-0.002	-0.002	0.000	0.000	0.000	0.000
102	A	102	ILE	0	-0.009	-0.005	18.351	-0.003	-0.003	0.000	0.000	0.000	0.000
103	A	103	ILE	0	-0.017	-0.006	12.028	-0.010	-0.010	0.000	0.000	0.000	0.000
104	A	104	ALA	0	0.030	0.006	14.451	0.012	0.012	0.000	0.000	0.000	0.000
105	A	105	ASN	0	-0.011	-0.034	8.624	-0.003	-0.003	0.000	0.000	0.000	0.000
106	A	106	PRO	0	-0.004	-0.015	12.805	0.022	0.022	0.000	0.000	0.000	0.000
107	A	107	ASN	0	-0.028	-0.007	10.359	0.134	0.134	0.000	0.000	0.000	0.000
108	A	108	GLY	0	-0.028	-0.004	12.292	0.013	0.013	0.000	0.000	0.000	0.000
109	A	109	ILE	0	-0.039	-0.019	10.435	-0.111	-0.111	0.000	0.000	0.000	0.000
110	A	110	SER	0	-0.027	0.003	9.205	0.136	0.136	0.000	0.000	0.000	0.000
111	A	111	VAL	0	0.001	-0.007	10.737	0.027	0.027	0.000	0.000	0.000	0.000
112	A	112	ASN	0	0.003	-0.001	12.931	-0.068	-0.068	0.000	0.000	0.000	0.000
113	A	113	GLY	0	0.020	0.021	14.319	0.100	0.100	0.000	0.000	0.000	0.000
114	A	114	LEU	0	-0.036	-0.004	13.784	0.051	0.051	0.000	0.000	0.000	0.000
115	A	115	SER	0	-0.019	-0.012	16.618	-0.037	-0.037	0.000	0.000	0.000	0.000
116	A	116	THR	0	0.028	0.007	18.173	0.010	0.010	0.000	0.000	0.000	0.000
117	A	117	LEU	0	-0.008	-0.008	20.564	0.003	0.003	0.000	0.000	0.000	0.000
118	A	118	ASN	0	-0.054	-0.034	22.565	-0.012	-0.012	0.000	0.000	0.000	0.000
119	A	119	ALA	0	0.036	0.032	21.449	-0.010	-0.010	0.000	0.000	0.000	0.000
120	A	120	SER	0	-0.013	-0.009	23.584	0.010	0.010	0.000	0.000	0.000	0.000
121	A	121	ASN	0	0.010	-0.014	24.505	0.007	0.007	0.000	0.000	0.000	0.000
122	A	122	LEU	0	-0.026	0.005	17.119	0.004	0.004	0.000	0.000	0.000	0.000
123	A	123	THR	0	-0.008	-0.007	20.110	-0.002	-0.002	0.000	0.000	0.000	0.000
124	A	124	LEU	0	-0.027	-0.008	14.785	-0.013	-0.013	0.000	0.000	0.000	0.000
125	A	125	THR	0	0.011	-0.009	16.325	0.007	0.007	0.000	0.000	0.000	0.000
126	A	126	THR	0	-0.023	-0.017	14.834	-0.026	-0.026	0.000	0.000	0.000	0.000
127	A	127	GLY	0	0.013	0.005	16.713	-0.029	-0.029	0.000	0.000	0.000	0.000
128	A	128	ARG	1	0.852	0.902	14.440	0.537	0.537	0.000	0.000	0.000	0.000
129	A	129	PRO	0	-0.011	-0.008	17.652	0.035	0.035	0.000	0.000	0.000	0.000
130	A	130	SER	0	-0.026	0.004	20.755	-0.016	-0.016	0.000	0.000	0.000	0.000
131	A	131	VAL	0	-0.008	-0.011	22.013	0.018	0.018	0.000	0.000	0.000	0.000
132	A	132	ASN	0	0.005	0.007	24.904	-0.003	-0.003	0.000	0.000	0.000	0.000
133	A	133	GLY	0	0.036	0.016	28.325	0.012	0.012	0.000	0.000	0.000	0.000
134	A	134	GLY	0	0.031	0.006	27.500	-0.003	-0.003	0.000	0.000	0.000	0.000
135	A	135	ARG	1	0.886	0.950	28.510	0.064	0.064	0.000	0.000	0.000	0.000
136	A	136	ILE	0	0.062	0.034	22.639	-0.012	-0.012	0.000	0.000	0.000	0.000
137	A	137	GLY	0	0.012	0.019	25.401	0.012	0.012	0.000	0.000	0.000	0.000
138	A	138	LEU	0	-0.033	-0.016	20.235	-0.022	-0.022	0.000	0.000	0.000	0.000
139	A	139	ASP	-1	-0.747	-0.848	22.567	-0.196	-0.196	0.000	0.000	0.000	0.000
140	A	140	VAL	0	-0.017	-0.004	20.811	-0.043	-0.043	0.000	0.000	0.000	0.000
141	A	141	GLN	0	0.039	0.004	21.424	0.031	0.031	0.000	0.000	0.000	0.000
142	A	142	GLN	0	-0.016	-0.008	17.398	-0.032	-0.032	0.000	0.000	0.000	0.000
143	A	143	GLY	0	0.099	0.070	16.269	0.000	0.000	0.000	0.000	0.000	0.000
144	A	144	THR	0	-0.014	-0.021	15.569	0.067	0.067	0.000	0.000	0.000	0.000
145	A	145	VAL	0	0.017	0.014	14.697	-0.048	-0.048	0.000	0.000	0.000	0.000
146	A	146	THR	0	-0.003	-0.010	14.415	0.026	0.026	0.000	0.000	0.000	0.000
147	A	147	ILE	0	-0.024	-0.003	14.927	0.029	0.029	0.000	0.000	0.000	0.000
148	A	148	GLU	-1	-0.877	-0.960	12.615	0.407	0.407	0.000	0.000	0.000	0.000
149	A	149	ARG	1	0.997	0.977	16.907	-0.351	-0.351	0.000	0.000	0.000	0.000
150	A	150	GLY	0	-0.019	0.003	17.603	-0.007	-0.007	0.000	0.000	0.000	0.000
151	A	151	GLY	0	-0.017	-0.003	18.446	-0.006	-0.006	0.000	0.000	0.000	0.000
152	A	152	VAL	0	-0.018	-0.011	17.899	0.033	0.033	0.000	0.000	0.000	0.000
153	A	153	ASN	0	-0.007	0.012	20.133	-0.041	-0.041	0.000	0.000	0.000	0.000
154	A	154	ALA	0	0.059	0.006	22.101	0.009	0.009	0.000	0.000	0.000	0.000
155	A	155	THR	0	-0.015	-0.049	24.000	-0.016	-0.016	0.000	0.000	0.000	0.000
156	A	156	GLY	0	-0.036	-0.005	25.567	0.013	0.013	0.000	0.000	0.000	0.000
157	A	157	LEU	0	-0.041	0.025	22.040	-0.006	-0.006	0.000	0.000	0.000	0.000
158	A	158	GLY	0	0.014	0.002	26.535	0.000	0.000	0.000	0.000	0.000	0.000
159	A	159	TYR	0	-0.023	-0.014	24.545	0.002	0.002	0.000	0.000	0.000	0.000
160	A	160	PHE	0	0.005	-0.007	18.665	0.007	0.007	0.000	0.000	0.000	0.000
161	A	161	ASP	-1	-0.741	-0.828	22.529	-0.033	-0.033	0.000	0.000	0.000	0.000
162	A	162	VAL	0	-0.012	-0.011	18.794	-0.007	-0.007	0.000	0.000	0.000	0.000
163	A	163	VAL	0	0.012	0.008	20.056	0.005	0.005	0.000	0.000	0.000	0.000
164	A	164	ALA	0	0.021	0.017	18.516	-0.036	-0.036	0.000	0.000	0.000	0.000
165	A	165	ARG	1	0.759	0.889	19.785	0.266	0.266	0.000	0.000	0.000	0.000
166	A	166	LEU	0	-0.015	-0.002	20.080	0.026	0.026	0.000	0.000	0.000	0.000
167	A	167	VAL	0	-0.006	-0.011	19.531	-0.017	-0.017	0.000	0.000	0.000	0.000
168	A	168	LYS	1	0.956	0.992	18.483	0.139	0.139	0.000	0.000	0.000	0.000
169	A	169	LEU	0	0.013	-0.003	19.459	0.016	0.016	0.000	0.000	0.000	0.000
170	A	170	GLN	0	-0.017	-0.025	18.713	-0.036	-0.036	0.000	0.000	0.000	0.000
171	A	171	GLY	0	0.041	0.017	20.703	0.040	0.040	0.000	0.000	0.000	0.000
172	A	172	ALA	0	-0.016	0.015	21.629	-0.027	-0.027	0.000	0.000	0.000	0.000
173	A	173	VAL	0	0.018	0.020	21.638	0.018	0.018	0.000	0.000	0.000	0.000
174	A	174	SER	0	-0.021	-0.002	23.952	-0.011	-0.011	0.000	0.000	0.000	0.000
175	A	175	SER	0	0.039	0.025	25.524	0.010	0.010	0.000	0.000	0.000	0.000
176	A	176	LYS	1	0.928	0.946	25.030	-0.264	-0.264	0.000	0.000	0.000	0.000
177	A	177	GLN	0	0.058	0.017	29.674	-0.018	-0.018	0.000	0.000	0.000	0.000
178	A	178	GLY	0	0.002	0.000	33.242	0.006	0.006	0.000	0.000	0.000	0.000
179	A	179	LYS	1	0.892	0.965	31.033	-0.166	-0.166	0.000	0.000	0.000	0.000
180	A	180	PRO	0	0.023	0.002	31.127	-0.007	-0.007	0.000	0.000	0.000	0.000
181	A	181	LEU	0	-0.027	-0.010	30.118	0.008	0.008	0.000	0.000	0.000	0.000
182	A	182	ALA	0	0.013	0.027	27.034	-0.009	-0.009	0.000	0.000	0.000	0.000
183	A	183	ASP	-1	-0.862	-0.927	28.962	0.030	0.030	0.000	0.000	0.000	0.000
184	A	184	ILE	0	-0.008	-0.014	25.105	0.005	0.005	0.000	0.000	0.000	0.000
185	A	185	ALA	0	-0.026	-0.010	25.835	-0.004	-0.004	0.000	0.000	0.000	0.000
186	A	186	VAL	0	0.007	0.010	23.045	-0.002	-0.002	0.000	0.000	0.000	0.000
187	A	187	VAL	0	-0.017	-0.016	24.128	0.004	0.004	0.000	0.000	0.000	0.000
188	A	188	ALA	0	0.008	-0.005	23.825	-0.018	-0.018	0.000	0.000	0.000	0.000
189	A	189	GLY	0	0.009	0.006	24.295	0.014	0.014	0.000	0.000	0.000	0.000
190	A	190	ALA	0	-0.046	-0.024	24.845	-0.016	-0.016	0.000	0.000	0.000	0.000
191	A	191	ASN	0	0.006	-0.006	25.644	0.027	0.027	0.000	0.000	0.000	0.000
192	A	192	ARG	1	0.880	0.924	25.726	0.156	0.156	0.000	0.000	0.000	0.000
193	A	193	TYR	0	-0.071	-0.070	24.797	0.016	0.016	0.000	0.000	0.000	0.000
194	A	194	ASP	-1	-0.822	-0.907	26.166	-0.099	-0.099	0.000	0.000	0.000	0.000
195	A	195	HIS	0	-0.025	-0.017	23.746	-0.002	-0.002	0.000	0.000	0.000	0.000
196	A	196	ALA	0	-0.037	-0.010	26.894	0.014	0.014	0.000	0.000	0.000	0.000
197	A	197	THR	0	-0.065	-0.057	30.197	0.009	0.009	0.000	0.000	0.000	0.000
198	A	198	ARG	1	0.833	0.900	27.462	0.027	0.027	0.000	0.000	0.000	0.000
199	A	199	ARG	1	0.915	0.969	29.724	0.059	0.059	0.000	0.000	0.000	0.000
200	A	200	ALA	0	0.007	0.000	28.833	-0.010	-0.010	0.000	0.000	0.000	0.000
201	A	201	THR	0	-0.034	-0.015	30.164	0.010	0.010	0.000	0.000	0.000	0.000
202	A	202	PRO	0	0.035	0.014	30.401	-0.012	-0.012	0.000	0.000	0.000	0.000
203	A	203	ILE	0	-0.047	-0.009	25.796	0.003	0.003	0.000	0.000	0.000	0.000
204	A	204	ALA	0	-0.003	0.000	29.817	-0.001	-0.001	0.000	0.000	0.000	0.000
205	A	205	ALA	0	0.021	0.005	25.650	-0.015	-0.015	0.000	0.000	0.000	0.000
206	A	206	GLY	0	-0.011	0.001	25.977	0.011	0.011	0.000	0.000	0.000	0.000
207	A	207	ALA	0	0.024	0.016	24.666	0.001	0.001	0.000	0.000	0.000	0.000
208	A	208	ARG	1	0.975	0.995	26.506	0.212	0.212	0.000	0.000	0.000	0.000
209	A	209	GLY	0	0.039	0.024	23.971	-0.023	-0.023	0.000	0.000	0.000	0.000
210	A	210	ALA	0	0.005	-0.015	23.826	-0.014	-0.014	0.000	0.000	0.000	0.000
211	A	211	ALA	0	-0.045	-0.022	26.370	0.002	0.002	0.000	0.000	0.000	0.000
212	A	212	ALA	0	0.061	0.022	29.880	0.005	0.005	0.000	0.000	0.000	0.000
213	A	213	GLY	0	0.004	0.003	32.863	0.000	0.000	0.000	0.000	0.000	0.000
214	A	214	ALA	0	-0.030	0.003	27.362	0.007	0.007	0.000	0.000	0.000	0.000
215	A	215	TYR	0	-0.013	-0.003	26.822	0.003	0.003	0.000	0.000	0.000	0.000
216	A	216	ALA	0	0.009	0.003	25.223	-0.013	-0.013	0.000	0.000	0.000	0.000
217	A	217	ILE	0	-0.022	-0.010	24.015	-0.009	-0.009	0.000	0.000	0.000	0.000
218	A	218	ASP	-1	-0.847	-0.916	23.963	-0.030	-0.030	0.000	0.000	0.000	0.000
219	A	219	GLY	0	0.006	0.013	23.739	0.006	0.006	0.000	0.000	0.000	0.000
220	A	220	THR	0	0.029	0.001	24.164	0.007	0.007	0.000	0.000	0.000	0.000
221	A	221	ALA	0	0.063	0.024	26.630	0.004	0.004	0.000	0.000	0.000	0.000
222	A	222	ALA	0	-0.012	-0.011	24.092	0.007	0.007	0.000	0.000	0.000	0.000
223	A	223	GLY	0	-0.032	0.000	24.213	0.017	0.017	0.000	0.000	0.000	0.000
224	A	224	ALA	0	0.005	0.008	25.093	-0.017	-0.017	0.000	0.000	0.000	0.000
225	A	225	MET	0	-0.035	0.003	25.953	0.006	0.006	0.000	0.000	0.000	0.000
226	A	226	TYR	0	-0.026	-0.023	28.206	-0.007	-0.007	0.000	0.000	0.000	0.000
227	A	227	GLY	0	0.064	0.018	29.123	0.008	0.008	0.000	0.000	0.000	0.000
228	A	228	LYS	1	0.949	0.977	30.707	-0.055	-0.055	0.000	0.000	0.000	0.000
229	A	229	HIS	0	-0.036	-0.028	32.489	-0.005	-0.005	0.000	0.000	0.000	0.000
230	A	230	ILE	0	-0.017	-0.004	29.279	0.002	0.002	0.000	0.000	0.000	0.000
231	A	231	THR	0	-0.028	-0.018	29.879	-0.005	-0.005	0.000	0.000	0.000	0.000
232	A	232	LEU	0	-0.019	-0.008	27.277	-0.001	-0.001	0.000	0.000	0.000	0.000
233	A	233	VAL	0	0.029	0.007	28.431	0.002	0.002	0.000	0.000	0.000	0.000
234	A	234	SER	0	0.007	0.022	27.929	-0.014	-0.014	0.000	0.000	0.000	0.000
235	A	235	SER	0	0.003	-0.025	28.950	0.007	0.007	0.000	0.000	0.000	0.000
236	A	236	ASP	-1	-0.768	-0.874	27.204	-0.181	-0.181	0.000	0.000	0.000	0.000
237	A	237	SER	0	-0.003	-0.012	30.584	0.010	0.010	0.000	0.000	0.000	0.000
238	A	238	GLY	0	0.022	0.010	33.071	-0.009	-0.009	0.000	0.000	0.000	0.000
239	A	239	LEU	0	-0.049	-0.016	27.098	-0.001	-0.001	0.000	0.000	0.000	0.000
240	A	240	GLY	0	-0.003	0.004	30.414	0.007	0.007	0.000	0.000	0.000	0.000
241	A	241	VAL	0	-0.047	-0.031	29.110	-0.007	-0.007	0.000	0.000	0.000	0.000
242	A	242	ARG	1	0.889	0.937	27.500	0.035	0.035	0.000	0.000	0.000	0.000
243	A	243	GLN	0	-0.053	-0.047	26.800	-0.001	-0.001	0.000	0.000	0.000	0.000
244	A	244	LEU	0	0.024	-0.004	29.292	0.003	0.003	0.000	0.000	0.000	0.000
245	A	245	GLY	0	-0.019	0.013	28.565	0.010	0.010	0.000	0.000	0.000	0.000
246	A	246	SER	0	-0.015	-0.008	29.554	-0.006	-0.006	0.000	0.000	0.000	0.000
247	A	247	LEU	0	0.017	0.006	29.945	0.005	0.005	0.000	0.000	0.000	0.000
248	A	248	SER	0	-0.022	-0.015	32.381	-0.004	-0.004	0.000	0.000	0.000	0.000
249	A	249	SER	0	0.055	0.014	33.159	0.002	0.002	0.000	0.000	0.000	0.000
250	A	250	PRO	0	-0.023	-0.009	34.871	-0.003	-0.003	0.000	0.000	0.000	0.000
251	A	251	SER	0	0.022	0.011	37.065	-0.001	-0.001	0.000	0.000	0.000	0.000
252	A	252	ALA	0	0.015	0.004	36.567	-0.005	-0.005	0.000	0.000	0.000	0.000
253	A	253	ILE	0	-0.005	0.019	33.799	0.004	0.004	0.000	0.000	0.000	0.000
254	A	254	THR	0	-0.023	-0.011	34.212	-0.003	-0.003	0.000	0.000	0.000	0.000
255	A	255	VAL	0	0.010	0.004	32.170	-0.001	-0.001	0.000	0.000	0.000	0.000
256	A	256	SER	0	-0.036	-0.014	33.041	-0.001	-0.001	0.000	0.000	0.000	0.000
257	A	257	SER	0	0.029	-0.001	32.517	-0.009	-0.009	0.000	0.000	0.000	0.000
258	A	258	GLN	0	0.010	0.015	33.142	0.005	0.005	0.000	0.000	0.000	0.000
259	A	259	GLY	0	0.046	0.018	34.374	-0.006	-0.006	0.000	0.000	0.000	0.000
260	A	260	GLU	-1	-0.910	-0.942	34.248	-0.041	-0.041	0.000	0.000	0.000	0.000
261	A	261	ILE	0	-0.040	-0.021	33.730	-0.004	-0.004	0.000	0.000	0.000	0.000
262	A	262	ALA	0	0.027	0.024	33.470	0.003	0.003	0.000	0.000	0.000	0.000
263	A	263	LEU	0	-0.024	-0.018	32.645	0.002	0.002	0.000	0.000	0.000	0.000
264	A	264	GLY	0	0.040	0.019	33.726	-0.001	-0.001	0.000	0.000	0.000	0.000
265	A	265	ASP	-1	-0.936	-0.962	35.297	0.047	0.047	0.000	0.000	0.000	0.000
266	A	266	ALA	0	-0.006	-0.013	35.027	0.002	0.002	0.000	0.000	0.000	0.000
267	A	267	THR	0	-0.035	-0.021	36.681	-0.003	-0.003	0.000	0.000	0.000	0.000
268	A	268	VAL	0	-0.015	0.000	37.401	0.004	0.004	0.000	0.000	0.000	0.000
269	A	269	GLN	0	-0.015	-0.006	38.600	-0.003	-0.003	0.000	0.000	0.000	0.000
270	A	270	ARG	1	0.869	0.922	41.362	-0.044	-0.044	0.000	0.000	0.000	0.000
271	A	271	GLY	0	0.072	0.038	41.591	0.000	0.000	0.000	0.000	0.000	0.000
272	A	272	PRO	0	-0.011	0.000	40.452	0.001	0.001	0.000	0.000	0.000	0.000
273	A	273	LEU	0	0.032	0.012	38.183	0.001	0.001	0.000	0.000	0.000	0.000
274	A	274	SER	0	-0.051	-0.023	38.677	-0.003	-0.003	0.000	0.000	0.000	0.000
275	A	275	LEU	0	0.024	0.007	36.197	-0.001	-0.001	0.000	0.000	0.000	0.000
276	A	276	LYS	1	0.926	0.962	37.503	0.025	0.025	0.000	0.000	0.000	0.000
277	A	277	GLY	0	0.036	0.007	37.099	-0.004	-0.004	0.000	0.000	0.000	0.000
278	A	278	ALA	0	-0.009	0.014	37.433	0.003	0.003	0.000	0.000	0.000	0.000
279	A	279	GLY	0	-0.014	-0.008	37.995	0.000	0.000	0.000	0.000	0.000	0.000
280	A	280	VAL	0	0.017	0.000	39.308	0.004	0.004	0.000	0.000	0.000	0.000
281	A	281	VAL	0	0.014	0.008	38.033	-0.002	-0.002	0.000	0.000	0.000	0.000
282	A	282	SER	0	-0.051	-0.024	38.012	0.004	0.004	0.000	0.000	0.000	0.000
283	A	283	ALA	0	0.010	-0.016	37.671	0.000	0.000	0.000	0.000	0.000	0.000
284	A	284	GLY	0	0.009	0.032	38.103	-0.001	-0.001	0.000	0.000	0.000	0.000
285	A	285	LYS	1	0.946	0.977	39.403	-0.050	-0.050	0.000	0.000	0.000	0.000
286	A	286	LEU	0	0.021	0.009	38.794	0.002	0.002	0.000	0.000	0.000	0.000
287	A	287	ALA	0	-0.004	-0.003	41.095	0.000	0.000	0.000	0.000	0.000	0.000
288	A	288	SER	0	0.046	0.017	41.586	0.001	0.001	0.000	0.000	0.000	0.000
289	A	289	GLY	0	-0.025	-0.014	43.732	-0.001	-0.001	0.000	0.000	0.000	0.000
290	A	290	GLY	0	-0.042	-0.035	45.697	0.001	0.001	0.000	0.000	0.000	0.000
291	A	291	GLY	0	-0.059	-0.023	47.022	-0.003	-0.003	0.000	0.000	0.000	0.000
292	A	292	ALA	0	0.066	0.058	44.914	-0.003	-0.003	0.000	0.000	0.000	0.000
293	A	293	VAL	0	0.011	-0.007	42.871	0.002	0.002	0.000	0.000	0.000	0.000
294	A	294	ASN	0	-0.066	-0.033	42.971	-0.005	-0.005	0.000	0.000	0.000	0.000
295	A	295	VAL	0	0.057	0.019	41.481	0.000	0.000	0.000	0.000	0.000	0.000
296	A	296	ALA	0	-0.049	-0.023	41.802	0.000	0.000	0.000	0.000	0.000	0.000
297	A	297	GLY	0	0.067	0.052	41.229	-0.003	-0.003	0.000	0.000	0.000	0.000

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