FMO DATABASE

FMODB ID: 89J6Y

Calculation Name: 3RMG-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3RMG

Chain ID: A

ChEMBL ID:

UniProt ID: Q8A2P4

Base Structure: X-ray

Registration Date: 2023-09-20

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	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	315
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4516707.726414
FMO2-HF: Nuclear repulsion	4395966.94609
FMO2-HF: Total energy	-120740.780324
FMO2-MP2: Total energy	-121096.801937

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:SER)

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

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.
-1.071	1.103	-0.011	-1.117	-1.046	0.006

Interaction energy analysis for fragmet #1(A:-1:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.022 / q_NPA : 0.006

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	1	ASP	-1	-0.840	-0.930	3.807	-3.419	-1.245	-0.011	-1.117	-1.046	0.006
4	A	2	SER	0	0.008	-0.004	5.895	0.788	0.788	0.000	0.000	0.000	0.000
5	A	3	ILE	0	0.000	-0.011	8.113	0.235	0.235	0.000	0.000	0.000	0.000
6	A	4	SER	0	0.013	0.028	9.519	0.176	0.176	0.000	0.000	0.000	0.000
7	A	5	LEU	0	0.019	0.011	7.656	0.166	0.166	0.000	0.000	0.000	0.000
8	A	6	ILE	0	-0.039	-0.010	11.694	0.100	0.100	0.000	0.000	0.000	0.000
9	A	7	LYS	1	0.954	0.970	14.175	0.434	0.434	0.000	0.000	0.000	0.000
10	A	8	THR	0	0.016	0.004	13.460	0.004	0.004	0.000	0.000	0.000	0.000
11	A	9	PRO	0	-0.051	-0.019	15.189	0.033	0.033	0.000	0.000	0.000	0.000
12	A	10	ILE	0	-0.045	-0.021	18.338	0.034	0.034	0.000	0.000	0.000	0.000
13	A	11	GLU	-1	-0.912	-0.956	17.475	-0.397	-0.397	0.000	0.000	0.000	0.000
14	A	12	ALA	0	0.042	0.026	20.519	0.006	0.006	0.000	0.000	0.000	0.000
15	A	13	GLU	-1	-0.761	-0.875	23.859	-0.137	-0.137	0.000	0.000	0.000	0.000
16	A	14	LEU	0	-0.050	-0.043	19.553	0.008	0.008	0.000	0.000	0.000	0.000
17	A	15	GLU	-1	-0.987	-0.981	23.369	-0.227	-0.227	0.000	0.000	0.000	0.000
18	A	16	ASP	-1	-0.911	-0.954	25.663	-0.121	-0.121	0.000	0.000	0.000	0.000
19	A	17	PHE	0	-0.051	-0.040	25.912	0.010	0.010	0.000	0.000	0.000	0.000
20	A	18	LYS	1	0.904	0.935	23.564	0.196	0.196	0.000	0.000	0.000	0.000
21	A	19	ALA	0	-0.015	0.000	28.115	0.007	0.007	0.000	0.000	0.000	0.000
22	A	20	LEU	0	-0.034	-0.004	31.157	0.008	0.008	0.000	0.000	0.000	0.000
23	A	21	PHE	0	-0.033	-0.016	28.985	0.007	0.007	0.000	0.000	0.000	0.000
24	A	22	ASP	-1	-0.804	-0.929	32.333	-0.102	-0.102	0.000	0.000	0.000	0.000
25	A	23	THR	0	0.026	-0.018	34.351	0.004	0.004	0.000	0.000	0.000	0.000
26	A	24	PRO	0	-0.105	-0.010	37.834	0.004	0.004	0.000	0.000	0.000	0.000
27	A	25	LEU	0	0.048	0.025	40.800	0.001	0.001	0.000	0.000	0.000	0.000
28	A	26	SER	0	-0.025	-0.056	44.108	0.000	0.000	0.000	0.000	0.000	0.000
29	A	27	ASP	-1	-0.877	-0.911	45.345	-0.048	-0.048	0.000	0.000	0.000	0.000
30	A	28	SER	0	0.003	0.027	46.174	-0.002	-0.002	0.000	0.000	0.000	0.000
31	A	29	ASN	0	-0.056	-0.042	46.835	0.003	0.003	0.000	0.000	0.000	0.000
32	A	30	ALA	0	0.053	0.040	46.567	-0.002	-0.002	0.000	0.000	0.000	0.000
33	A	31	LEU	0	-0.011	-0.001	46.254	-0.002	-0.002	0.000	0.000	0.000	0.000
34	A	32	LEU	0	0.039	0.013	43.705	-0.002	-0.002	0.000	0.000	0.000	0.000
35	A	33	ASP	-1	-0.835	-0.925	42.284	-0.066	-0.066	0.000	0.000	0.000	0.000
36	A	34	SER	0	-0.048	-0.009	40.915	-0.004	-0.004	0.000	0.000	0.000	0.000
37	A	35	VAL	0	0.034	-0.003	40.282	-0.004	-0.004	0.000	0.000	0.000	0.000
38	A	36	ILE	0	0.031	0.018	38.390	-0.003	-0.003	0.000	0.000	0.000	0.000
39	A	37	THR	0	-0.044	-0.038	37.064	-0.007	-0.007	0.000	0.000	0.000	0.000
40	A	38	HIS	0	0.002	0.016	35.840	-0.010	-0.010	0.000	0.000	0.000	0.000
41	A	39	ILE	0	-0.086	-0.029	34.330	-0.006	-0.006	0.000	0.000	0.000	0.000
42	A	40	ARG	1	0.890	0.973	30.659	0.092	0.092	0.000	0.000	0.000	0.000
43	A	41	LYS	1	0.892	0.939	30.861	0.090	0.090	0.000	0.000	0.000	0.000
44	A	42	ARG	1	0.842	0.945	27.875	0.086	0.086	0.000	0.000	0.000	0.000
45	A	43	ASN	0	-0.014	-0.012	26.714	0.008	0.008	0.000	0.000	0.000	0.000
46	A	44	GLY	0	0.049	0.018	23.311	-0.016	-0.016	0.000	0.000	0.000	0.000
47	A	46	LYS	1	0.896	0.944	14.144	0.359	0.359	0.000	0.000	0.000	0.000
48	A	47	MET	0	0.044	0.034	20.840	0.021	0.021	0.000	0.000	0.000	0.000
49	A	48	MET	0	0.044	0.017	19.053	-0.015	-0.015	0.000	0.000	0.000	0.000
50	A	49	ARG	1	0.903	0.974	21.599	0.076	0.076	0.000	0.000	0.000	0.000
51	A	50	PRO	0	0.029	0.022	24.439	0.004	0.004	0.000	0.000	0.000	0.000
52	A	51	ILE	0	-0.011	-0.006	17.935	-0.006	-0.006	0.000	0.000	0.000	0.000
53	A	52	LEU	0	-0.001	0.013	21.680	0.007	0.007	0.000	0.000	0.000	0.000
54	A	53	VAL	0	-0.017	-0.008	22.986	0.010	0.010	0.000	0.000	0.000	0.000
55	A	54	LEU	0	0.004	-0.003	23.067	0.007	0.007	0.000	0.000	0.000	0.000
56	A	55	LEU	0	-0.014	-0.016	17.927	0.007	0.007	0.000	0.000	0.000	0.000
57	A	56	VAL	0	0.015	-0.005	22.133	0.013	0.013	0.000	0.000	0.000	0.000
58	A	57	ALA	0	0.021	0.022	24.823	0.007	0.007	0.000	0.000	0.000	0.000
59	A	58	ARG	1	0.814	0.888	21.758	0.122	0.122	0.000	0.000	0.000	0.000
60	A	59	LEU	0	-0.070	-0.025	21.631	0.007	0.007	0.000	0.000	0.000	0.000
61	A	60	TYR	0	-0.012	-0.002	24.767	0.007	0.007	0.000	0.000	0.000	0.000
62	A	61	GLY	0	0.005	0.007	27.946	0.002	0.002	0.000	0.000	0.000	0.000
63	A	62	ALA	0	-0.051	-0.018	27.440	-0.008	-0.008	0.000	0.000	0.000	0.000
64	A	63	VAL	0	0.037	0.010	26.297	0.007	0.007	0.000	0.000	0.000	0.000
65	A	64	THR	0	0.024	0.021	29.385	-0.004	-0.004	0.000	0.000	0.000	0.000
66	A	65	PRO	0	0.038	-0.009	32.346	-0.003	-0.003	0.000	0.000	0.000	0.000
67	A	66	ALA	0	0.035	0.023	34.588	-0.001	-0.001	0.000	0.000	0.000	0.000
68	A	67	THR	0	0.014	0.002	28.862	0.000	0.000	0.000	0.000	0.000	0.000
69	A	68	LEU	0	0.008	0.002	28.719	-0.001	-0.001	0.000	0.000	0.000	0.000
70	A	69	HIS	0	0.051	0.040	31.428	-0.003	-0.003	0.000	0.000	0.000	0.000
71	A	70	ALA	0	0.039	0.026	32.583	0.002	0.002	0.000	0.000	0.000	0.000
72	A	71	ALA	0	0.003	0.003	28.582	0.001	0.001	0.000	0.000	0.000	0.000
73	A	72	VAL	0	-0.021	-0.011	30.576	-0.001	-0.001	0.000	0.000	0.000	0.000
74	A	73	SER	0	-0.053	-0.038	32.546	0.003	0.003	0.000	0.000	0.000	0.000
75	A	74	LEU	0	0.019	0.002	31.755	0.002	0.002	0.000	0.000	0.000	0.000
76	A	75	GLU	-1	-0.823	-0.915	28.273	-0.084	-0.084	0.000	0.000	0.000	0.000
77	A	76	LEU	0	-0.057	-0.023	31.371	-0.001	-0.001	0.000	0.000	0.000	0.000
78	A	77	LEU	0	0.038	0.033	34.774	0.002	0.002	0.000	0.000	0.000	0.000
79	A	78	HIS	0	0.010	0.005	29.536	0.007	0.007	0.000	0.000	0.000	0.000
80	A	79	THR	0	-0.068	-0.051	32.398	-0.002	-0.002	0.000	0.000	0.000	0.000
81	A	80	ALA	0	-0.013	-0.010	33.923	0.001	0.001	0.000	0.000	0.000	0.000
82	A	81	SER	0	-0.030	-0.007	35.523	0.003	0.003	0.000	0.000	0.000	0.000
83	A	82	LEU	0	0.017	-0.002	30.738	0.001	0.001	0.000	0.000	0.000	0.000
84	A	83	VAL	0	-0.024	-0.012	35.466	0.000	0.000	0.000	0.000	0.000	0.000
85	A	84	HIS	0	-0.031	-0.020	38.002	0.000	0.000	0.000	0.000	0.000	0.000
86	A	85	ASH	0	-0.074	-0.075	37.161	0.002	0.002	0.000	0.000	0.000	0.000
87	A	86	ASP	-1	-0.880	-0.924	36.825	-0.049	-0.049	0.000	0.000	0.000	0.000
88	A	87	VAL	0	-0.124	-0.037	39.577	0.002	0.002	0.000	0.000	0.000	0.000
89	A	88	VAL	0	-0.072	-0.024	41.926	0.002	0.002	0.000	0.000	0.000	0.000
90	A	89	ASP	-1	-1.017	-1.020	40.062	-0.023	-0.023	0.000	0.000	0.000	0.000
91	A	99	SER	0	0.018	0.006	50.903	-0.001	-0.001	0.000	0.000	0.000	0.000
92	A	100	VAL	0	0.053	0.011	52.016	0.000	0.000	0.000	0.000	0.000	0.000
93	A	101	ASN	0	0.007	-0.010	48.135	0.000	0.000	0.000	0.000	0.000	0.000
94	A	102	ALA	0	0.041	0.025	47.236	-0.002	-0.002	0.000	0.000	0.000	0.000
95	A	103	ILE	0	0.044	0.019	47.600	-0.001	-0.001	0.000	0.000	0.000	0.000
96	A	104	PHE	0	0.012	0.003	46.936	0.000	0.000	0.000	0.000	0.000	0.000
97	A	105	ASN	0	-0.030	0.010	42.223	-0.004	-0.004	0.000	0.000	0.000	0.000
98	A	106	ASN	0	0.072	-0.001	45.197	-0.003	-0.003	0.000	0.000	0.000	0.000
99	A	107	LYS	1	0.825	0.950	46.766	0.037	0.037	0.000	0.000	0.000	0.000
100	A	108	VAL	0	0.014	-0.015	45.194	0.000	0.000	0.000	0.000	0.000	0.000
101	A	109	SER	0	0.064	0.040	42.107	-0.001	-0.001	0.000	0.000	0.000	0.000
102	A	110	VAL	0	0.100	0.058	42.936	-0.001	-0.001	0.000	0.000	0.000	0.000
103	A	111	LEU	0	0.011	0.005	45.160	0.000	0.000	0.000	0.000	0.000	0.000
104	A	112	ALA	0	-0.063	-0.027	41.411	-0.001	-0.001	0.000	0.000	0.000	0.000
105	A	113	GLY	0	0.037	0.013	40.514	-0.002	-0.002	0.000	0.000	0.000	0.000
106	A	114	ASP	-1	-0.847	-0.937	41.582	-0.033	-0.033	0.000	0.000	0.000	0.000
107	A	115	TYR	0	-0.059	-0.046	41.206	-0.001	-0.001	0.000	0.000	0.000	0.000
108	A	116	LEU	0	-0.024	-0.004	36.805	-0.001	-0.001	0.000	0.000	0.000	0.000
109	A	117	LEU	0	0.060	0.058	39.439	-0.001	-0.001	0.000	0.000	0.000	0.000
110	A	118	ALA	0	0.013	0.010	41.117	0.002	0.002	0.000	0.000	0.000	0.000
111	A	119	THR	0	-0.045	-0.037	38.984	-0.001	-0.001	0.000	0.000	0.000	0.000
112	A	120	SER	0	-0.022	-0.057	37.837	-0.002	-0.002	0.000	0.000	0.000	0.000
113	A	121	LEU	0	-0.011	0.014	38.800	0.000	0.000	0.000	0.000	0.000	0.000
114	A	122	VAL	0	0.012	0.014	41.748	0.001	0.001	0.000	0.000	0.000	0.000
115	A	123	HIS	1	0.864	0.927	36.761	0.067	0.067	0.000	0.000	0.000	0.000
116	A	124	ALA	0	0.052	0.023	38.447	0.000	0.000	0.000	0.000	0.000	0.000
117	A	125	GLU	-1	-0.953	-0.960	39.389	-0.038	-0.038	0.000	0.000	0.000	0.000
118	A	126	GLN	0	0.055	0.023	39.719	-0.002	-0.002	0.000	0.000	0.000	0.000
119	A	127	THR	0	-0.091	-0.060	36.518	-0.001	-0.001	0.000	0.000	0.000	0.000
120	A	128	ASN	0	-0.120	-0.067	39.040	0.003	0.003	0.000	0.000	0.000	0.000
121	A	129	ASN	0	0.041	0.020	38.305	0.005	0.005	0.000	0.000	0.000	0.000
122	A	130	TYR	0	0.057	0.015	41.500	0.000	0.000	0.000	0.000	0.000	0.000
123	A	131	GLU	-1	-0.789	-0.861	39.738	-0.011	-0.011	0.000	0.000	0.000	0.000
124	A	132	ILE	0	0.005	0.015	35.560	0.000	0.000	0.000	0.000	0.000	0.000
125	A	133	ILE	0	0.017	0.020	38.896	-0.001	-0.001	0.000	0.000	0.000	0.000
126	A	134	ARG	1	0.839	0.913	41.725	0.012	0.012	0.000	0.000	0.000	0.000
127	A	135	LEU	0	-0.025	0.012	34.840	0.000	0.000	0.000	0.000	0.000	0.000
128	A	136	VAL	0	0.009	-0.008	36.522	0.000	0.000	0.000	0.000	0.000	0.000
129	A	137	SER	0	-0.043	-0.034	38.844	0.001	0.001	0.000	0.000	0.000	0.000
130	A	138	SER	0	-0.034	-0.034	41.604	0.001	0.001	0.000	0.000	0.000	0.000
131	A	139	LEU	0	-0.020	-0.010	34.793	0.002	0.002	0.000	0.000	0.000	0.000
132	A	140	GLY	0	0.045	0.013	39.307	0.000	0.000	0.000	0.000	0.000	0.000
133	A	141	GLN	0	-0.047	-0.027	40.867	0.001	0.001	0.000	0.000	0.000	0.000
134	A	142	LYS	1	0.959	0.986	37.134	0.006	0.006	0.000	0.000	0.000	0.000
135	A	143	LEU	0	-0.021	-0.016	35.711	0.001	0.001	0.000	0.000	0.000	0.000
136	A	144	ALA	0	-0.005	0.000	39.811	0.000	0.000	0.000	0.000	0.000	0.000
137	A	145	GLU	-1	-0.964	-0.981	43.140	-0.004	-0.004	0.000	0.000	0.000	0.000
138	A	146	GLY	0	0.023	0.012	41.757	0.001	0.001	0.000	0.000	0.000	0.000
139	A	147	GLU	-1	-0.793	-0.849	38.914	-0.020	-0.020	0.000	0.000	0.000	0.000
140	A	148	LEU	0	0.011	0.018	42.217	-0.001	-0.001	0.000	0.000	0.000	0.000
141	A	149	LEU	0	-0.029	-0.025	44.607	0.001	0.001	0.000	0.000	0.000	0.000
142	A	150	GLN	0	-0.005	-0.012	39.661	0.003	0.003	0.000	0.000	0.000	0.000
143	A	151	LEU	0	-0.005	0.006	44.154	0.001	0.001	0.000	0.000	0.000	0.000
144	A	152	SER	0	-0.026	-0.015	46.753	0.000	0.000	0.000	0.000	0.000	0.000
145	A	153	ASN	0	-0.064	-0.029	44.781	0.003	0.003	0.000	0.000	0.000	0.000
146	A	154	VAL	0	0.011	0.016	48.459	0.000	0.000	0.000	0.000	0.000	0.000
147	A	155	SER	0	-0.045	-0.032	50.005	0.001	0.001	0.000	0.000	0.000	0.000
148	A	156	ASN	0	0.016	0.017	46.414	-0.001	-0.001	0.000	0.000	0.000	0.000
149	A	157	HIS	0	-0.025	-0.017	40.070	0.002	0.002	0.000	0.000	0.000	0.000
150	A	158	SER	0	-0.025	-0.031	39.807	0.000	0.000	0.000	0.000	0.000	0.000
151	A	159	PHE	0	0.047	0.034	40.487	-0.001	-0.001	0.000	0.000	0.000	0.000
152	A	160	SER	0	0.022	0.025	39.667	0.002	0.002	0.000	0.000	0.000	0.000
153	A	161	GLU	-1	-0.773	-0.886	33.319	0.047	0.047	0.000	0.000	0.000	0.000
154	A	162	GLU	-1	-0.912	-0.955	36.169	0.033	0.033	0.000	0.000	0.000	0.000
155	A	163	VAL	0	-0.008	-0.012	37.940	-0.002	-0.002	0.000	0.000	0.000	0.000
156	A	164	TYR	0	-0.022	-0.037	30.064	0.000	0.000	0.000	0.000	0.000	0.000
157	A	165	PHE	0	-0.023	-0.036	29.806	-0.002	-0.002	0.000	0.000	0.000	0.000
158	A	166	ASP	-1	-0.911	-0.953	34.241	0.010	0.010	0.000	0.000	0.000	0.000
159	A	167	VAL	0	0.043	0.019	36.030	-0.003	-0.003	0.000	0.000	0.000	0.000
160	A	168	ILE	0	0.011	0.011	29.984	-0.004	-0.004	0.000	0.000	0.000	0.000
161	A	169	ARG	1	0.882	0.936	32.447	-0.034	-0.034	0.000	0.000	0.000	0.000
162	A	170	LYS	1	0.842	0.935	34.034	-0.009	-0.009	0.000	0.000	0.000	0.000
163	A	171	LYS	1	0.868	0.917	34.167	0.020	0.020	0.000	0.000	0.000	0.000
164	A	172	THR	0	-0.015	-0.018	28.280	-0.003	-0.003	0.000	0.000	0.000	0.000
165	A	173	ALA	0	0.014	0.004	29.320	-0.004	-0.004	0.000	0.000	0.000	0.000
166	A	174	ALA	0	-0.003	0.017	30.321	0.001	0.001	0.000	0.000	0.000	0.000
167	A	175	LEU	0	0.024	0.019	29.946	-0.002	-0.002	0.000	0.000	0.000	0.000
168	A	176	PHE	0	-0.003	-0.003	23.403	-0.005	-0.005	0.000	0.000	0.000	0.000
169	A	177	ALA	0	-0.012	0.000	28.378	0.000	0.000	0.000	0.000	0.000	0.000
170	A	178	ALA	0	0.047	0.028	30.370	0.000	0.000	0.000	0.000	0.000	0.000
171	A	179	CYS	0	-0.075	-0.050	27.829	-0.006	-0.006	0.000	0.000	0.000	0.000
172	A	180	ALA	0	0.014	0.006	26.851	-0.004	-0.004	0.000	0.000	0.000	0.000
173	A	181	GLU	-1	-0.896	-0.962	28.435	-0.003	-0.003	0.000	0.000	0.000	0.000
174	A	182	ALA	0	0.028	0.000	32.014	0.000	0.000	0.000	0.000	0.000	0.000
175	A	183	ALA	0	-0.031	-0.007	28.135	-0.003	-0.003	0.000	0.000	0.000	0.000
176	A	184	ALA	0	0.027	0.036	30.174	-0.003	-0.003	0.000	0.000	0.000	0.000
177	A	185	LEU	0	0.053	0.018	31.499	-0.001	-0.001	0.000	0.000	0.000	0.000
178	A	186	SER	0	-0.115	-0.050	31.787	-0.004	-0.004	0.000	0.000	0.000	0.000
179	A	187	VAL	0	-0.035	-0.027	30.222	-0.004	-0.004	0.000	0.000	0.000	0.000
180	A	188	GLN	0	-0.103	-0.045	33.485	0.002	0.002	0.000	0.000	0.000	0.000
181	A	189	VAL	0	-0.003	0.025	31.816	0.001	0.001	0.000	0.000	0.000	0.000
182	A	190	GLY	0	0.024	0.014	35.013	-0.001	-0.001	0.000	0.000	0.000	0.000
183	A	191	GLU	-1	-0.928	-0.982	35.587	0.007	0.007	0.000	0.000	0.000	0.000
184	A	192	GLU	-1	-0.895	-0.951	34.201	0.020	0.020	0.000	0.000	0.000	0.000
185	A	193	GLU	-1	-0.858	-0.929	31.386	0.015	0.015	0.000	0.000	0.000	0.000
186	A	194	VAL	0	0.025	0.008	31.112	0.000	0.000	0.000	0.000	0.000	0.000
187	A	195	ALA	0	-0.015	-0.008	32.607	0.000	0.000	0.000	0.000	0.000	0.000
188	A	196	PHE	0	-0.052	-0.034	25.036	0.004	0.004	0.000	0.000	0.000	0.000
189	A	197	ALA	0	-0.019	-0.010	27.795	0.005	0.005	0.000	0.000	0.000	0.000
190	A	198	ARG	1	0.837	0.912	28.273	-0.016	-0.016	0.000	0.000	0.000	0.000
191	A	199	LEU	0	-0.019	-0.004	29.106	0.000	0.000	0.000	0.000	0.000	0.000
192	A	200	LEU	0	0.054	0.030	22.222	0.005	0.005	0.000	0.000	0.000	0.000
193	A	201	GLY	0	0.016	0.003	25.303	0.001	0.001	0.000	0.000	0.000	0.000
194	A	202	GLU	-1	-0.862	-0.917	26.717	0.020	0.020	0.000	0.000	0.000	0.000
195	A	203	TYR	0	0.002	-0.017	24.887	0.000	0.000	0.000	0.000	0.000	0.000
196	A	204	ILE	0	0.018	0.013	21.436	0.003	0.003	0.000	0.000	0.000	0.000
197	A	205	GLY	0	0.006	-0.010	23.695	-0.006	-0.006	0.000	0.000	0.000	0.000
198	A	206	ILE	0	-0.028	-0.017	26.391	-0.005	-0.005	0.000	0.000	0.000	0.000
199	A	207	CYS	0	-0.068	-0.027	21.416	0.007	0.007	0.000	0.000	0.000	0.000
200	A	208	PHE	0	-0.011	-0.011	21.433	-0.008	-0.008	0.000	0.000	0.000	0.000
201	A	209	GLN	0	0.002	0.005	23.500	-0.011	-0.011	0.000	0.000	0.000	0.000
202	A	210	ILE	0	0.028	0.018	25.287	-0.001	-0.001	0.000	0.000	0.000	0.000
203	A	211	LYS	1	0.804	0.896	18.535	-0.024	-0.024	0.000	0.000	0.000	0.000
204	A	212	ASP	-1	-0.885	-0.957	23.301	-0.056	-0.056	0.000	0.000	0.000	0.000
205	A	213	ASP	-1	-0.821	-0.879	25.367	-0.001	-0.001	0.000	0.000	0.000	0.000
206	A	214	ILE	0	-0.021	-0.017	23.563	0.002	0.002	0.000	0.000	0.000	0.000
207	A	215	PHE	0	-0.029	-0.019	19.933	-0.005	-0.005	0.000	0.000	0.000	0.000
208	A	216	ASP	-1	-0.807	-0.902	25.283	-0.020	-0.020	0.000	0.000	0.000	0.000
209	A	217	TYR	0	-0.026	-0.025	28.252	0.003	0.003	0.000	0.000	0.000	0.000
210	A	218	PHE	0	-0.018	-0.032	25.523	0.007	0.007	0.000	0.000	0.000	0.000
211	A	219	ASP	-1	-0.848	-0.909	27.521	-0.021	-0.021	0.000	0.000	0.000	0.000
212	A	220	SER	0	-0.051	-0.008	23.539	-0.012	-0.012	0.000	0.000	0.000	0.000
213	A	221	LYS	1	1.018	0.974	23.978	0.092	0.092	0.000	0.000	0.000	0.000
214	A	222	LYS	1	0.877	0.946	23.466	0.130	0.130	0.000	0.000	0.000	0.000
215	A	223	ILE	0	0.042	0.024	24.117	-0.010	-0.010	0.000	0.000	0.000	0.000
216	A	224	GLY	0	-0.045	-0.019	26.463	0.002	0.002	0.000	0.000	0.000	0.000
217	A	225	LYS	1	0.876	0.949	28.973	0.031	0.031	0.000	0.000	0.000	0.000
218	A	226	PRO	0	-0.038	-0.009	30.426	-0.003	-0.003	0.000	0.000	0.000	0.000
219	A	227	THR	0	-0.044	-0.028	31.044	0.002	0.002	0.000	0.000	0.000	0.000
220	A	228	GLY	0	0.071	-0.004	31.887	0.002	0.002	0.000	0.000	0.000	0.000
221	A	229	ASN	0	-0.074	-0.057	32.981	-0.003	-0.003	0.000	0.000	0.000	0.000
222	A	230	ASP	-1	-0.763	-0.877	31.773	-0.017	-0.017	0.000	0.000	0.000	0.000
223	A	231	MET	0	-0.005	0.013	34.832	0.002	0.002	0.000	0.000	0.000	0.000
224	A	232	LEU	0	-0.029	-0.009	37.357	0.001	0.001	0.000	0.000	0.000	0.000
225	A	233	GLU	-1	-0.838	-0.892	36.777	-0.025	-0.025	0.000	0.000	0.000	0.000
226	A	234	GLY	0	-0.004	0.012	39.853	0.000	0.000	0.000	0.000	0.000	0.000
227	A	235	LYS	1	0.736	0.841	34.805	0.021	0.021	0.000	0.000	0.000	0.000
228	A	236	LEU	0	0.006	-0.002	36.629	0.001	0.001	0.000	0.000	0.000	0.000
229	A	237	THR	0	0.046	0.031	31.537	0.004	0.004	0.000	0.000	0.000	0.000
230	A	238	LEU	0	0.002	0.001	28.476	0.002	0.002	0.000	0.000	0.000	0.000
231	A	239	PRO	0	-0.021	-0.002	28.477	0.004	0.004	0.000	0.000	0.000	0.000
232	A	240	ALA	0	0.069	0.027	31.098	0.003	0.003	0.000	0.000	0.000	0.000
233	A	241	LEU	0	-0.022	-0.009	34.671	0.003	0.003	0.000	0.000	0.000	0.000
234	A	242	TYR	0	0.024	0.011	32.140	0.005	0.005	0.000	0.000	0.000	0.000
235	A	243	ALA	0	0.045	0.033	34.419	0.002	0.002	0.000	0.000	0.000	0.000
236	A	244	LEU	0	-0.016	0.022	35.828	0.000	0.000	0.000	0.000	0.000	0.000
237	A	245	ASN	0	0.003	0.015	37.431	-0.001	-0.001	0.000	0.000	0.000	0.000
238	A	246	THR	0	-0.056	-0.031	35.265	0.001	0.001	0.000	0.000	0.000	0.000
239	A	247	THR	0	-0.088	-0.079	37.675	-0.001	-0.001	0.000	0.000	0.000	0.000
240	A	248	LYS	1	0.833	0.920	40.276	-0.039	-0.039	0.000	0.000	0.000	0.000
241	A	249	ASP	-1	-0.863	-0.916	42.656	0.023	0.023	0.000	0.000	0.000	0.000
242	A	250	ALA	0	0.046	0.008	44.566	-0.001	-0.001	0.000	0.000	0.000	0.000
243	A	251	TRP	0	-0.019	-0.011	40.653	-0.002	-0.002	0.000	0.000	0.000	0.000
244	A	252	ALA	0	0.028	0.012	41.008	-0.002	-0.002	0.000	0.000	0.000	0.000
245	A	253	GLU	-1	-0.943	-0.978	42.991	0.021	0.021	0.000	0.000	0.000	0.000
246	A	254	GLN	0	-0.040	-0.016	44.763	-0.002	-0.002	0.000	0.000	0.000	0.000
247	A	255	ILE	0	-0.023	-0.015	42.111	-0.002	-0.002	0.000	0.000	0.000	0.000
248	A	256	ALA	0	0.019	0.013	41.665	-0.002	-0.002	0.000	0.000	0.000	0.000
249	A	257	PHE	0	-0.016	-0.007	42.904	-0.002	-0.002	0.000	0.000	0.000	0.000
250	A	258	LYS	1	0.820	0.884	45.746	-0.004	-0.004	0.000	0.000	0.000	0.000
251	A	259	VAL	0	-0.015	-0.003	39.640	-0.002	-0.002	0.000	0.000	0.000	0.000
252	A	260	LYS	1	0.848	0.932	43.039	-0.006	-0.006	0.000	0.000	0.000	0.000
253	A	261	GLU	-1	-0.976	-0.970	44.154	0.001	0.001	0.000	0.000	0.000	0.000
254	A	262	GLY	0	0.040	0.032	45.067	-0.001	-0.001	0.000	0.000	0.000	0.000
255	A	263	THR	0	-0.060	-0.041	46.129	-0.001	-0.001	0.000	0.000	0.000	0.000
256	A	264	ALA	0	-0.062	-0.013	43.229	0.000	0.000	0.000	0.000	0.000	0.000
257	A	265	THR	0	-0.014	-0.040	44.663	-0.001	-0.001	0.000	0.000	0.000	0.000
258	A	266	PRO	0	0.049	0.003	40.826	0.001	0.001	0.000	0.000	0.000	0.000
259	A	267	ASP	-1	-0.849	-0.905	39.968	-0.005	-0.005	0.000	0.000	0.000	0.000
260	A	268	GLU	-1	-0.853	-0.917	40.834	0.005	0.005	0.000	0.000	0.000	0.000
261	A	269	ILE	0	0.051	0.027	36.918	0.003	0.003	0.000	0.000	0.000	0.000
262	A	270	VAL	0	-0.002	0.009	35.509	0.002	0.002	0.000	0.000	0.000	0.000
263	A	271	ARG	1	0.934	0.976	36.372	-0.003	-0.003	0.000	0.000	0.000	0.000
264	A	272	LEU	0	0.032	0.029	37.776	0.003	0.003	0.000	0.000	0.000	0.000
265	A	273	ILE	0	0.003	0.035	32.063	0.004	0.004	0.000	0.000	0.000	0.000
266	A	274	GLU	-1	-0.970	-0.997	33.314	0.016	0.016	0.000	0.000	0.000	0.000
267	A	275	PHE	0	0.005	-0.004	34.218	0.004	0.004	0.000	0.000	0.000	0.000
268	A	276	THR	0	-0.032	-0.036	31.641	0.004	0.004	0.000	0.000	0.000	0.000
269	A	277	LYS	1	0.820	0.929	28.644	-0.008	-0.008	0.000	0.000	0.000	0.000
270	A	278	ASP	-1	-0.889	-0.930	30.820	0.043	0.043	0.000	0.000	0.000	0.000
271	A	279	ASN	0	-0.105	-0.061	33.009	0.002	0.002	0.000	0.000	0.000	0.000
272	A	280	GLY	0	0.002	0.011	29.590	0.002	0.002	0.000	0.000	0.000	0.000
273	A	281	GLY	0	0.004	-0.004	29.792	0.004	0.004	0.000	0.000	0.000	0.000
274	A	282	ILE	0	0.020	-0.004	24.228	0.000	0.000	0.000	0.000	0.000	0.000
275	A	283	GLU	-1	-0.854	-0.935	24.424	0.079	0.079	0.000	0.000	0.000	0.000
276	A	284	TYR	0	-0.097	-0.072	25.132	0.016	0.016	0.000	0.000	0.000	0.000
277	A	285	ALA	0	0.048	0.033	26.375	0.003	0.003	0.000	0.000	0.000	0.000
278	A	286	CYS	0	0.004	-0.018	21.323	-0.002	-0.002	0.000	0.000	0.000	0.000
279	A	287	ARG	1	0.912	0.971	22.143	-0.082	-0.082	0.000	0.000	0.000	0.000
280	A	288	THR	0	-0.025	-0.001	24.177	0.008	0.008	0.000	0.000	0.000	0.000
281	A	289	ILE	0	-0.002	-0.004	20.311	0.003	0.003	0.000	0.000	0.000	0.000
282	A	290	GLU	-1	-0.818	-0.920	17.204	0.231	0.231	0.000	0.000	0.000	0.000
283	A	291	GLN	0	-0.042	-0.019	21.286	0.008	0.008	0.000	0.000	0.000	0.000
284	A	292	TYR	0	-0.023	-0.024	24.417	0.000	0.000	0.000	0.000	0.000	0.000
285	A	293	LYS	1	0.896	0.966	14.220	-0.291	-0.291	0.000	0.000	0.000	0.000
286	A	294	LYS	1	0.832	0.898	20.540	-0.168	-0.168	0.000	0.000	0.000	0.000
287	A	295	LYS	1	0.919	0.969	21.632	-0.091	-0.091	0.000	0.000	0.000	0.000
288	A	296	ALA	0	0.018	0.010	21.309	-0.006	-0.006	0.000	0.000	0.000	0.000
289	A	297	PHE	0	-0.033	-0.025	14.631	-0.006	-0.006	0.000	0.000	0.000	0.000
290	A	298	ASP	-1	-0.849	-0.905	20.338	0.172	0.172	0.000	0.000	0.000	0.000
291	A	299	LEU	0	-0.033	-0.012	23.406	-0.007	-0.007	0.000	0.000	0.000	0.000
292	A	300	LEU	0	-0.007	-0.020	18.897	-0.008	-0.008	0.000	0.000	0.000	0.000
293	A	301	ALA	0	-0.049	-0.008	21.763	0.000	0.000	0.000	0.000	0.000	0.000
294	A	302	ALA	0	-0.027	-0.001	22.618	-0.002	-0.002	0.000	0.000	0.000	0.000
295	A	303	LEU	0	-0.037	-0.009	22.797	-0.012	-0.012	0.000	0.000	0.000	0.000
296	A	304	PRO	0	0.008	0.013	22.877	0.018	0.018	0.000	0.000	0.000	0.000
297	A	305	ASP	-1	-0.775	-0.872	16.067	0.232	0.232	0.000	0.000	0.000	0.000
298	A	306	SER	0	0.002	-0.003	18.019	-0.030	-0.030	0.000	0.000	0.000	0.000
299	A	307	ASN	0	0.025	-0.002	15.567	0.050	0.050	0.000	0.000	0.000	0.000
300	A	308	ILE	0	0.026	0.025	16.177	-0.011	-0.011	0.000	0.000	0.000	0.000
301	A	309	CYS	0	0.029	0.030	17.935	0.016	0.016	0.000	0.000	0.000	0.000
302	A	310	LEU	0	0.010	0.009	10.534	0.027	0.027	0.000	0.000	0.000	0.000
303	A	311	ALA	0	0.024	0.025	13.401	0.037	0.037	0.000	0.000	0.000	0.000
304	A	312	LEU	0	0.011	-0.001	14.903	-0.012	-0.012	0.000	0.000	0.000	0.000
305	A	313	ARG	1	0.814	0.875	13.448	-0.325	-0.325	0.000	0.000	0.000	0.000
306	A	314	THR	0	-0.021	-0.015	9.628	0.054	0.054	0.000	0.000	0.000	0.000
307	A	315	TYR	0	-0.064	-0.061	12.293	-0.055	-0.055	0.000	0.000	0.000	0.000
308	A	316	LEU	0	-0.010	-0.004	15.373	-0.019	-0.019	0.000	0.000	0.000	0.000
309	A	317	ASP	-1	-0.839	-0.938	11.523	0.416	0.416	0.000	0.000	0.000	0.000
310	A	318	TYR	0	-0.044	-0.024	10.542	-0.049	-0.049	0.000	0.000	0.000	0.000
311	A	319	VAL	0	-0.042	-0.027	13.465	-0.030	-0.030	0.000	0.000	0.000	0.000
312	A	320	VAL	0	0.010	0.004	16.114	-0.013	-0.013	0.000	0.000	0.000	0.000
313	A	321	ALA	0	-0.012	-0.015	12.412	-0.006	-0.006	0.000	0.000	0.000	0.000
314	A	322	ARG	1	0.886	0.977	14.416	0.083	0.083	0.000	0.000	0.000	0.000
315	A	323	GLU	-1	-0.931	-0.953	15.901	0.042	0.042	0.000	0.000	0.000	0.000

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