FMO DATABASE

FMODB ID: VRYR1

Calculation Name: 3BT7-A-Xray372

Preferred Name:

Target Type:

Ligand Name: 5-methyluridine 5'-monophosphate

ligand 3-letter code: 5MU

PDB ID: 3BT7

Chain ID: A

ChEMBL ID:

UniProt ID: P23003

Base Structure: X-ray

Registration Date: 2023-03-14

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	369
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-6244164.864349
FMO2-HF: Nuclear repulsion	6094300.919046
FMO2-HF: Total energy	-149863.945303
FMO2-MP2: Total energy	-150296.01758

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:GLY)

Summations of interaction energy for fragment #1(A:-2:GLY)

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.
-7.812	-7.229	15.668	-8.423	-7.831	0.008

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.113 / q_NPA : 0.051

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	0	HIS	0	0.005	0.037	3.826	-0.993	1.898	-0.019	-1.705	-1.168	0.003
4	A	1	MET	0	-0.001	0.031	5.883	-0.269	-0.269	0.000	0.000	0.000	0.000
5	A	2	THR	0	0.019	-0.008	9.591	0.056	0.056	0.000	0.000	0.000	0.000
6	A	3	PRO	0	-0.014	-0.003	12.033	-0.009	-0.009	0.000	0.000	0.000	0.000
7	A	4	GLU	-1	-0.780	-0.890	15.034	-0.161	-0.161	0.000	0.000	0.000	0.000
8	A	5	HIS	0	0.005	0.002	18.392	-0.002	-0.002	0.000	0.000	0.000	0.000
9	A	6	LEU	0	-0.013	-0.009	15.233	-0.004	-0.004	0.000	0.000	0.000	0.000
10	A	7	PRO	0	0.020	0.026	14.708	0.009	0.009	0.000	0.000	0.000	0.000
11	A	8	THR	0	-0.006	-0.007	16.939	0.042	0.042	0.000	0.000	0.000	0.000
12	A	9	GLU	-1	-0.845	-0.937	19.034	0.127	0.127	0.000	0.000	0.000	0.000
13	A	10	GLN	0	-0.079	-0.044	15.340	0.069	0.069	0.000	0.000	0.000	0.000
14	A	11	TYR	0	-0.047	-0.035	13.494	0.071	0.071	0.000	0.000	0.000	0.000
15	A	12	GLU	-1	-0.796	-0.910	14.637	0.271	0.271	0.000	0.000	0.000	0.000
16	A	13	ALA	0	-0.023	-0.007	15.859	0.052	0.052	0.000	0.000	0.000	0.000
17	A	14	GLN	0	-0.028	-0.010	10.038	-0.061	-0.061	0.000	0.000	0.000	0.000
18	A	15	LEU	0	-0.005	-0.003	10.771	0.233	0.233	0.000	0.000	0.000	0.000
19	A	16	ALA	0	0.038	0.013	12.180	0.122	0.122	0.000	0.000	0.000	0.000
20	A	17	GLU	-1	-0.819	-0.891	7.958	2.069	2.069	0.000	0.000	0.000	0.000
21	A	18	LYS	1	0.819	0.894	6.697	-0.166	-0.166	0.000	0.000	0.000	0.000
22	A	19	VAL	0	-0.015	0.003	9.357	0.054	0.054	0.000	0.000	0.000	0.000
23	A	20	VAL	0	0.002	-0.008	12.604	-0.010	-0.010	0.000	0.000	0.000	0.000
24	A	21	ARG	1	0.813	0.891	4.407	-5.341	-5.263	-0.001	-0.019	-0.058	0.000
25	A	22	LEU	0	0.015	-0.004	9.555	-0.008	-0.008	0.000	0.000	0.000	0.000
26	A	23	GLN	0	0.038	0.011	10.786	-0.213	-0.213	0.000	0.000	0.000	0.000
27	A	24	SER	0	-0.050	-0.019	12.259	-0.137	-0.137	0.000	0.000	0.000	0.000
28	A	25	MET	0	-0.054	-0.031	5.602	-0.124	-0.124	0.000	0.000	0.000	0.000
29	A	26	MET	0	0.028	0.010	11.753	-0.164	-0.164	0.000	0.000	0.000	0.000
30	A	27	ALA	0	0.021	0.032	14.415	-0.101	-0.101	0.000	0.000	0.000	0.000
31	A	28	PRO	0	-0.057	-0.026	15.631	-0.066	-0.066	0.000	0.000	0.000	0.000
32	A	29	PHE	0	-0.016	-0.013	13.997	-0.057	-0.057	0.000	0.000	0.000	0.000
33	A	30	SER	0	-0.066	-0.055	18.703	-0.063	-0.063	0.000	0.000	0.000	0.000
34	A	31	ASP	-1	-0.894	-0.934	19.349	0.290	0.290	0.000	0.000	0.000	0.000
35	A	32	LEU	0	-0.049	-0.012	19.825	-0.004	-0.004	0.000	0.000	0.000	0.000
36	A	33	VAL	0	-0.006	-0.001	19.239	0.051	0.051	0.000	0.000	0.000	0.000
37	A	34	PRO	0	-0.053	-0.017	15.238	-0.035	-0.035	0.000	0.000	0.000	0.000
38	A	35	GLU	-1	-0.767	-0.853	17.775	0.120	0.120	0.000	0.000	0.000	0.000
39	A	36	VAL	0	-0.015	-0.023	14.516	0.030	0.030	0.000	0.000	0.000	0.000
40	A	37	PHE	0	0.012	0.016	15.540	-0.031	-0.031	0.000	0.000	0.000	0.000
41	A	38	ARG	1	0.879	0.921	14.920	-0.149	-0.149	0.000	0.000	0.000	0.000
42	A	39	SER	0	0.019	0.008	14.425	-0.062	-0.062	0.000	0.000	0.000	0.000
43	A	40	PRO	0	-0.007	0.000	16.244	0.034	0.034	0.000	0.000	0.000	0.000
44	A	41	VAL	0	0.039	0.017	17.273	-0.030	-0.030	0.000	0.000	0.000	0.000
45	A	42	SER	0	-0.010	-0.007	17.752	-0.013	-0.013	0.000	0.000	0.000	0.000
46	A	43	HIS	1	0.785	0.879	19.078	0.140	0.140	0.000	0.000	0.000	0.000
47	A	44	TYR	0	0.025	0.025	12.387	0.015	0.015	0.000	0.000	0.000	0.000
48	A	45	ARG	1	0.854	0.924	11.624	0.748	0.748	0.000	0.000	0.000	0.000
49	A	46	MET	0	-0.020	-0.013	16.798	0.027	0.027	0.000	0.000	0.000	0.000
50	A	47	ARG	1	0.921	0.946	15.460	0.574	0.574	0.000	0.000	0.000	0.000
51	A	48	ALA	0	-0.020	0.003	16.996	-0.069	-0.069	0.000	0.000	0.000	0.000
52	A	49	GLU	-1	-0.924	-0.948	16.946	-0.567	-0.567	0.000	0.000	0.000	0.000
53	A	50	PHE	0	0.023	0.008	18.677	-0.034	-0.034	0.000	0.000	0.000	0.000
54	A	51	ARG	1	0.914	0.961	20.822	0.348	0.348	0.000	0.000	0.000	0.000
55	A	52	ILE	0	0.022	0.012	22.730	0.006	0.006	0.000	0.000	0.000	0.000
56	A	53	TRP	0	-0.075	-0.039	25.847	-0.014	-0.014	0.000	0.000	0.000	0.000
57	A	54	HIS	0	-0.036	-0.030	27.700	0.020	0.020	0.000	0.000	0.000	0.000
58	A	55	ASP	-1	-0.884	-0.924	31.291	-0.124	-0.124	0.000	0.000	0.000	0.000
59	A	56	GLY	0	0.022	0.017	33.068	0.009	0.009	0.000	0.000	0.000	0.000
60	A	57	ASP	-1	-0.962	-0.997	36.208	-0.098	-0.098	0.000	0.000	0.000	0.000
61	A	58	ASP	-1	-0.772	-0.850	32.792	-0.122	-0.122	0.000	0.000	0.000	0.000
62	A	59	LEU	0	-0.029	-0.014	31.008	-0.006	-0.006	0.000	0.000	0.000	0.000
63	A	60	TYR	0	-0.047	-0.063	26.151	0.000	0.000	0.000	0.000	0.000	0.000
64	A	61	HIS	0	0.048	0.050	23.247	-0.019	-0.019	0.000	0.000	0.000	0.000
65	A	62	ILE	0	-0.046	-0.028	21.471	0.016	0.016	0.000	0.000	0.000	0.000
66	A	63	ILE	0	0.016	0.017	15.665	-0.042	-0.042	0.000	0.000	0.000	0.000
67	A	64	PHE	0	-0.040	-0.034	15.677	0.059	0.059	0.000	0.000	0.000	0.000
68	A	65	ASP	-1	-0.770	-0.857	14.235	-0.357	-0.357	0.000	0.000	0.000	0.000
69	A	66	GLN	0	-0.041	-0.039	7.440	0.206	0.206	0.000	0.000	0.000	0.000
70	A	67	GLN	0	-0.051	-0.010	11.665	0.039	0.039	0.000	0.000	0.000	0.000
71	A	68	THR	0	-0.029	-0.059	12.870	0.006	0.006	0.000	0.000	0.000	0.000
72	A	69	LYS	1	0.927	0.972	15.203	0.556	0.556	0.000	0.000	0.000	0.000
73	A	70	SER	0	-0.040	-0.024	17.017	0.005	0.005	0.000	0.000	0.000	0.000
74	A	71	ARG	1	0.928	0.970	18.674	0.208	0.208	0.000	0.000	0.000	0.000
75	A	72	ILE	0	0.031	0.011	16.809	0.028	0.028	0.000	0.000	0.000	0.000
76	A	73	ARG	1	0.751	0.848	20.868	0.111	0.111	0.000	0.000	0.000	0.000
77	A	74	VAL	0	-0.033	-0.009	19.688	0.005	0.005	0.000	0.000	0.000	0.000
78	A	75	ASP	-1	-0.812	-0.875	23.078	-0.140	-0.140	0.000	0.000	0.000	0.000
79	A	76	SER	0	-0.086	-0.034	23.952	0.009	0.009	0.000	0.000	0.000	0.000
80	A	77	PHE	0	0.042	-0.017	15.173	-0.027	-0.027	0.000	0.000	0.000	0.000
81	A	78	PRO	0	0.064	0.044	19.970	-0.018	-0.018	0.000	0.000	0.000	0.000
82	A	79	ALA	0	0.040	0.036	15.238	0.018	0.018	0.000	0.000	0.000	0.000
83	A	80	ALA	0	-0.009	-0.005	17.301	-0.014	-0.014	0.000	0.000	0.000	0.000
84	A	81	SER	0	0.026	0.020	19.288	0.042	0.042	0.000	0.000	0.000	0.000
85	A	82	GLU	-1	-0.766	-0.899	22.119	-0.116	-0.116	0.000	0.000	0.000	0.000
86	A	83	LEU	0	-0.025	0.017	25.495	0.003	0.003	0.000	0.000	0.000	0.000
87	A	84	ILE	0	-0.013	-0.008	20.788	-0.001	-0.001	0.000	0.000	0.000	0.000
88	A	85	ASN	0	-0.049	-0.041	22.029	0.004	0.004	0.000	0.000	0.000	0.000
89	A	86	GLN	0	0.030	0.012	25.612	0.007	0.007	0.000	0.000	0.000	0.000
90	A	87	LEU	0	0.010	-0.013	27.232	0.005	0.005	0.000	0.000	0.000	0.000
91	A	88	MET	0	-0.016	0.009	22.705	-0.009	-0.009	0.000	0.000	0.000	0.000
92	A	89	THR	0	0.011	0.010	27.459	0.006	0.006	0.000	0.000	0.000	0.000
93	A	90	ALA	0	-0.011	-0.005	30.704	0.005	0.005	0.000	0.000	0.000	0.000
94	A	91	MET	0	0.000	0.006	29.157	0.008	0.008	0.000	0.000	0.000	0.000
95	A	92	ILE	0	0.007	0.002	28.195	0.003	0.003	0.000	0.000	0.000	0.000
96	A	93	ALA	0	-0.030	-0.017	32.298	0.007	0.007	0.000	0.000	0.000	0.000
97	A	94	GLY	0	-0.010	-0.003	35.095	0.006	0.006	0.000	0.000	0.000	0.000
98	A	95	VAL	0	-0.010	-0.005	33.055	0.002	0.002	0.000	0.000	0.000	0.000
99	A	96	ARG	1	0.845	0.914	32.998	0.117	0.117	0.000	0.000	0.000	0.000
100	A	97	ASN	0	-0.025	-0.020	36.584	-0.001	-0.001	0.000	0.000	0.000	0.000
101	A	98	ASN	0	0.039	0.021	39.142	0.005	0.005	0.000	0.000	0.000	0.000
102	A	99	PRO	0	0.009	-0.014	39.221	-0.008	-0.008	0.000	0.000	0.000	0.000
103	A	100	VAL	0	0.045	0.033	39.200	-0.007	-0.007	0.000	0.000	0.000	0.000
104	A	101	LEU	0	0.019	0.038	36.029	-0.010	-0.010	0.000	0.000	0.000	0.000
105	A	102	ARG	1	0.967	1.015	34.511	0.119	0.119	0.000	0.000	0.000	0.000
106	A	103	HIS	0	-0.041	-0.027	34.140	-0.015	-0.015	0.000	0.000	0.000	0.000
107	A	104	LYS	1	0.898	0.926	32.942	0.157	0.157	0.000	0.000	0.000	0.000
108	A	105	LEU	0	0.042	0.047	29.068	-0.012	-0.012	0.000	0.000	0.000	0.000
109	A	106	PHE	0	-0.025	-0.014	24.425	-0.001	-0.001	0.000	0.000	0.000	0.000
110	A	107	GLN	0	-0.084	-0.063	21.015	-0.019	-0.019	0.000	0.000	0.000	0.000
111	A	108	ILE	0	0.026	0.019	24.269	0.021	0.021	0.000	0.000	0.000	0.000
112	A	109	ASP	-1	-0.810	-0.891	22.214	-0.398	-0.398	0.000	0.000	0.000	0.000
113	A	110	TYR	0	0.008	-0.022	22.030	0.041	0.041	0.000	0.000	0.000	0.000
114	A	111	LEU	0	-0.009	-0.005	21.494	-0.042	-0.042	0.000	0.000	0.000	0.000
115	A	112	THR	0	0.017	0.012	22.537	0.034	0.034	0.000	0.000	0.000	0.000
116	A	113	THR	0	-0.003	-0.012	23.141	-0.017	-0.017	0.000	0.000	0.000	0.000
117	A	114	LEU	0	0.026	-0.011	23.008	0.009	0.009	0.000	0.000	0.000	0.000
118	A	115	SER	0	-0.097	-0.047	26.070	0.009	0.009	0.000	0.000	0.000	0.000
119	A	116	ASN	0	-0.028	-0.020	28.164	0.010	0.010	0.000	0.000	0.000	0.000
120	A	117	GLN	0	-0.020	-0.002	28.938	-0.002	-0.002	0.000	0.000	0.000	0.000
121	A	118	ALA	0	0.007	-0.016	27.374	-0.012	-0.012	0.000	0.000	0.000	0.000
122	A	119	VAL	0	-0.020	-0.022	26.768	0.012	0.012	0.000	0.000	0.000	0.000
123	A	120	VAL	0	0.006	0.010	26.149	-0.022	-0.022	0.000	0.000	0.000	0.000
124	A	121	SER	0	-0.019	-0.030	25.926	0.021	0.021	0.000	0.000	0.000	0.000
125	A	122	LEU	0	0.000	0.011	26.932	-0.015	-0.015	0.000	0.000	0.000	0.000
126	A	123	LEU	0	-0.026	-0.010	24.318	0.013	0.013	0.000	0.000	0.000	0.000
127	A	124	TYR	0	0.020	-0.019	28.783	0.004	0.004	0.000	0.000	0.000	0.000
128	A	125	HIS	0	-0.097	-0.040	27.115	0.007	0.007	0.000	0.000	0.000	0.000
129	A	126	LYS	1	0.818	0.875	32.177	0.152	0.152	0.000	0.000	0.000	0.000
130	A	127	LYS	1	0.837	0.924	35.429	0.151	0.151	0.000	0.000	0.000	0.000
131	A	128	LEU	0	-0.013	0.006	33.970	0.002	0.002	0.000	0.000	0.000	0.000
132	A	129	ASP	-1	-0.844	-0.931	38.530	-0.112	-0.112	0.000	0.000	0.000	0.000
133	A	130	ASP	-1	-0.853	-0.940	41.789	-0.102	-0.102	0.000	0.000	0.000	0.000
134	A	131	GLU	-1	-0.927	-0.946	44.058	-0.092	-0.092	0.000	0.000	0.000	0.000
135	A	132	TRP	0	-0.034	-0.037	34.379	-0.001	-0.001	0.000	0.000	0.000	0.000
136	A	133	ARG	1	0.877	0.923	39.978	0.111	0.111	0.000	0.000	0.000	0.000
137	A	134	GLN	0	-0.001	0.005	40.999	0.000	0.000	0.000	0.000	0.000	0.000
138	A	135	GLU	-1	-0.845	-0.909	41.085	-0.094	-0.094	0.000	0.000	0.000	0.000
139	A	136	ALA	0	-0.045	-0.029	37.063	-0.001	-0.001	0.000	0.000	0.000	0.000
140	A	137	GLU	-1	-0.851	-0.917	38.277	-0.107	-0.107	0.000	0.000	0.000	0.000
141	A	138	ALA	0	0.038	0.029	40.796	0.002	0.002	0.000	0.000	0.000	0.000
142	A	139	LEU	0	-0.030	-0.006	34.417	0.002	0.002	0.000	0.000	0.000	0.000
143	A	140	ARG	1	0.819	0.888	36.569	0.104	0.104	0.000	0.000	0.000	0.000
144	A	141	ASP	-1	-0.836	-0.909	37.550	-0.096	-0.096	0.000	0.000	0.000	0.000
145	A	142	ALA	0	-0.015	0.008	39.208	0.005	0.005	0.000	0.000	0.000	0.000
146	A	143	LEU	0	0.021	-0.013	33.268	0.002	0.002	0.000	0.000	0.000	0.000
147	A	144	ARG	1	0.798	0.892	35.891	0.119	0.119	0.000	0.000	0.000	0.000
148	A	145	ALA	0	-0.028	0.007	38.331	0.004	0.004	0.000	0.000	0.000	0.000
149	A	146	GLN	0	-0.074	-0.051	36.089	0.003	0.003	0.000	0.000	0.000	0.000
150	A	147	ASN	0	-0.111	-0.063	36.971	0.004	0.004	0.000	0.000	0.000	0.000
151	A	148	LEU	0	-0.016	0.014	31.748	-0.003	-0.003	0.000	0.000	0.000	0.000
152	A	149	ASN	0	0.006	-0.002	32.860	0.006	0.006	0.000	0.000	0.000	0.000
153	A	150	VAL	0	-0.018	-0.010	30.485	-0.010	-0.010	0.000	0.000	0.000	0.000
154	A	151	HIS	0	0.050	0.016	31.577	0.009	0.009	0.000	0.000	0.000	0.000
155	A	152	LEU	0	0.048	-0.001	31.253	-0.009	-0.009	0.000	0.000	0.000	0.000
156	A	153	ILE	0	-0.013	0.001	28.370	0.007	0.007	0.000	0.000	0.000	0.000
157	A	154	GLY	0	0.029	0.036	30.813	-0.008	-0.008	0.000	0.000	0.000	0.000
158	A	155	ARG	1	0.788	0.844	27.287	0.261	0.261	0.000	0.000	0.000	0.000
159	A	156	ALA	0	0.076	0.033	31.182	0.000	0.000	0.000	0.000	0.000	0.000
160	A	157	THR	0	0.010	-0.012	31.549	-0.007	-0.007	0.000	0.000	0.000	0.000
161	A	158	LYS	1	0.911	0.937	32.203	0.200	0.200	0.000	0.000	0.000	0.000
162	A	159	THR	0	-0.008	0.009	33.046	0.013	0.013	0.000	0.000	0.000	0.000
163	A	160	LYS	1	0.811	0.868	29.932	0.183	0.183	0.000	0.000	0.000	0.000
164	A	161	ILE	0	-0.012	0.004	33.482	0.007	0.007	0.000	0.000	0.000	0.000
165	A	162	GLU	-1	-0.822	-0.897	32.829	-0.174	-0.174	0.000	0.000	0.000	0.000
166	A	163	LEU	0	-0.044	0.028	34.704	0.007	0.007	0.000	0.000	0.000	0.000
167	A	164	ASP	-1	-0.798	-0.892	35.927	-0.109	-0.109	0.000	0.000	0.000	0.000
168	A	165	GLN	0	-0.083	-0.043	32.720	0.009	0.009	0.000	0.000	0.000	0.000
169	A	166	ASP	-1	-0.791	-0.889	29.581	-0.201	-0.201	0.000	0.000	0.000	0.000
170	A	167	TYR	0	-0.023	-0.013	28.458	-0.017	-0.017	0.000	0.000	0.000	0.000
171	A	168	ILE	0	-0.004	0.017	25.908	0.011	0.011	0.000	0.000	0.000	0.000
172	A	169	ASP	-1	-0.741	-0.843	28.449	-0.146	-0.146	0.000	0.000	0.000	0.000
173	A	170	GLU	-1	-0.760	-0.867	23.965	-0.161	-0.161	0.000	0.000	0.000	0.000
174	A	171	ARG	1	0.847	0.922	27.469	0.118	0.118	0.000	0.000	0.000	0.000
175	A	172	LEU	0	-0.039	-0.004	22.899	-0.004	-0.004	0.000	0.000	0.000	0.000
176	A	173	PRO	0	0.024	0.017	26.282	0.005	0.005	0.000	0.000	0.000	0.000
177	A	174	VAL	0	0.023	0.002	25.131	0.001	0.001	0.000	0.000	0.000	0.000
178	A	175	ALA	0	0.038	0.009	27.420	0.003	0.003	0.000	0.000	0.000	0.000
179	A	176	GLY	0	-0.034	-0.009	29.256	0.002	0.002	0.000	0.000	0.000	0.000
180	A	177	LYS	1	0.810	0.893	32.019	0.067	0.067	0.000	0.000	0.000	0.000
181	A	178	GLU	-1	-0.828	-0.926	30.634	-0.085	-0.085	0.000	0.000	0.000	0.000
182	A	179	MET	0	-0.012	0.020	27.768	0.009	0.009	0.000	0.000	0.000	0.000
183	A	180	ILE	0	0.009	0.010	29.138	-0.008	-0.008	0.000	0.000	0.000	0.000
184	A	181	TYR	0	-0.034	-0.023	25.405	0.000	0.000	0.000	0.000	0.000	0.000
185	A	182	ARG	1	0.845	0.898	27.137	0.127	0.127	0.000	0.000	0.000	0.000
186	A	183	GLN	0	-0.019	-0.014	22.082	-0.033	-0.033	0.000	0.000	0.000	0.000
187	A	184	VAL	0	0.016	0.007	25.310	0.009	0.009	0.000	0.000	0.000	0.000
188	A	185	GLU	-1	-0.647	-0.755	24.155	-0.305	-0.305	0.000	0.000	0.000	0.000
189	A	186	ASN	0	-0.100	-0.071	21.902	-0.021	-0.021	0.000	0.000	0.000	0.000
190	A	187	SER	0	-0.052	-0.007	22.078	-0.010	-0.010	0.000	0.000	0.000	0.000
191	A	188	PHE	0	-0.056	-0.032	13.804	-0.016	-0.016	0.000	0.000	0.000	0.000
192	A	189	THR	0	0.026	0.016	18.129	0.028	0.028	0.000	0.000	0.000	0.000
193	A	190	GLN	0	0.099	0.057	13.963	-0.136	-0.136	0.000	0.000	0.000	0.000
194	A	191	PRO	0	-0.047	-0.016	12.677	0.040	0.040	0.000	0.000	0.000	0.000
195	A	192	ASN	0	0.034	0.027	13.448	0.069	0.069	0.000	0.000	0.000	0.000
196	A	193	ALA	0	0.047	0.035	15.809	0.019	0.019	0.000	0.000	0.000	0.000
197	A	194	ALA	0	0.047	0.018	18.565	0.021	0.021	0.000	0.000	0.000	0.000
198	A	195	MET	0	-0.053	-0.011	13.416	0.036	0.036	0.000	0.000	0.000	0.000
199	A	196	ASN	0	0.037	-0.004	16.755	0.008	0.008	0.000	0.000	0.000	0.000
200	A	197	ILE	0	0.009	0.012	18.279	0.015	0.015	0.000	0.000	0.000	0.000
201	A	198	GLN	0	0.027	0.001	18.378	0.038	0.038	0.000	0.000	0.000	0.000
202	A	199	MET	0	-0.051	0.006	14.677	0.012	0.012	0.000	0.000	0.000	0.000
203	A	200	LEU	0	-0.028	-0.014	18.485	0.013	0.013	0.000	0.000	0.000	0.000
204	A	201	GLU	-1	-0.837	-0.919	21.887	-0.011	-0.011	0.000	0.000	0.000	0.000
205	A	202	TRP	0	-0.096	-0.045	18.340	-0.002	-0.002	0.000	0.000	0.000	0.000
206	A	203	ALA	0	0.051	0.011	20.804	0.011	0.011	0.000	0.000	0.000	0.000
207	A	204	LEU	0	-0.030	0.002	22.418	0.006	0.006	0.000	0.000	0.000	0.000
208	A	205	ASP	-1	-0.836	-0.900	24.815	0.054	0.054	0.000	0.000	0.000	0.000
209	A	206	VAL	0	-0.005	-0.001	21.726	0.009	0.009	0.000	0.000	0.000	0.000
210	A	207	THR	0	-0.038	-0.029	24.950	0.001	0.001	0.000	0.000	0.000	0.000
211	A	208	LYS	1	0.864	0.942	27.484	-0.029	-0.029	0.000	0.000	0.000	0.000
212	A	209	GLY	0	-0.010	-0.002	30.509	0.006	0.006	0.000	0.000	0.000	0.000
213	A	210	SER	0	0.000	0.009	30.448	0.005	0.005	0.000	0.000	0.000	0.000
214	A	211	LYS	1	0.899	0.936	32.587	-0.012	-0.012	0.000	0.000	0.000	0.000
215	A	212	GLY	0	0.072	0.047	34.170	0.000	0.000	0.000	0.000	0.000	0.000
216	A	213	ASP	-1	-0.753	-0.883	33.241	-0.045	-0.045	0.000	0.000	0.000	0.000
217	A	214	LEU	0	-0.052	-0.018	25.717	0.003	0.003	0.000	0.000	0.000	0.000
218	A	215	LEU	0	-0.013	-0.004	26.139	-0.006	-0.006	0.000	0.000	0.000	0.000
219	A	216	GLU	-1	-0.788	-0.860	22.670	-0.168	-0.168	0.000	0.000	0.000	0.000
220	A	217	LEU	0	-0.037	-0.027	21.898	-0.001	-0.001	0.000	0.000	0.000	0.000
221	A	218	TYR	0	-0.050	-0.021	20.335	-0.010	-0.010	0.000	0.000	0.000	0.000
222	A	219	CYS	0	0.071	0.060	20.675	-0.018	-0.018	0.000	0.000	0.000	0.000
223	A	220	GLY	0	0.015	0.018	21.988	-0.002	-0.002	0.000	0.000	0.000	0.000
224	A	221	ASN	0	-0.055	-0.056	22.836	0.014	0.014	0.000	0.000	0.000	0.000
225	A	222	GLY	0	0.046	0.017	24.482	0.020	0.020	0.000	0.000	0.000	0.000
226	A	223	ASN	0	-0.045	-0.007	19.560	0.027	0.027	0.000	0.000	0.000	0.000
227	A	224	PHE	0	0.075	0.037	17.224	0.019	0.019	0.000	0.000	0.000	0.000
228	A	225	SER	0	0.038	-0.017	23.121	0.023	0.023	0.000	0.000	0.000	0.000
229	A	226	LEU	0	-0.068	-0.035	26.407	0.013	0.013	0.000	0.000	0.000	0.000
230	A	227	ALA	0	-0.017	-0.001	25.309	0.011	0.011	0.000	0.000	0.000	0.000
231	A	228	LEU	0	0.013	-0.017	23.463	0.013	0.013	0.000	0.000	0.000	0.000
232	A	229	ALA	0	0.010	0.015	27.730	0.010	0.010	0.000	0.000	0.000	0.000
233	A	230	ARG	1	0.798	0.912	29.682	0.055	0.055	0.000	0.000	0.000	0.000
234	A	231	ASN	0	-0.093	-0.050	28.501	0.006	0.006	0.000	0.000	0.000	0.000
235	A	232	PHE	0	-0.044	-0.026	27.878	0.005	0.005	0.000	0.000	0.000	0.000
236	A	233	ASP	-1	-0.919	-0.943	33.189	-0.036	-0.036	0.000	0.000	0.000	0.000
237	A	234	ARG	1	0.853	0.917	35.246	0.041	0.041	0.000	0.000	0.000	0.000
238	A	235	VAL	0	-0.010	-0.007	29.055	0.001	0.001	0.000	0.000	0.000	0.000
239	A	236	LEU	0	-0.032	-0.012	30.811	-0.003	-0.003	0.000	0.000	0.000	0.000
240	A	237	ALA	0	0.058	0.028	27.073	-0.004	-0.004	0.000	0.000	0.000	0.000
241	A	238	THR	0	-0.030	-0.020	26.153	-0.005	-0.005	0.000	0.000	0.000	0.000
242	A	239	GLU	-1	-0.783	-0.905	23.282	-0.285	-0.285	0.000	0.000	0.000	0.000
243	A	240	ILE	0	-0.026	-0.011	23.750	0.019	0.019	0.000	0.000	0.000	0.000
244	A	241	ALA	0	0.020	0.010	24.252	0.013	0.013	0.000	0.000	0.000	0.000
245	A	242	LYS	1	0.914	0.929	26.365	0.188	0.188	0.000	0.000	0.000	0.000
246	A	243	PRO	0	0.039	0.025	26.577	0.015	0.015	0.000	0.000	0.000	0.000
247	A	244	SER	0	0.040	0.017	23.665	0.004	0.004	0.000	0.000	0.000	0.000
248	A	245	VAL	0	0.034	0.030	26.587	0.012	0.012	0.000	0.000	0.000	0.000
249	A	246	ALA	0	-0.042	-0.006	29.457	0.013	0.013	0.000	0.000	0.000	0.000
250	A	247	ALA	0	-0.006	-0.006	27.539	0.011	0.011	0.000	0.000	0.000	0.000
251	A	248	ALA	0	0.042	0.020	27.547	0.008	0.008	0.000	0.000	0.000	0.000
252	A	249	GLN	0	-0.057	-0.044	29.228	0.018	0.018	0.000	0.000	0.000	0.000
253	A	250	TYR	0	-0.051	-0.027	31.840	0.012	0.012	0.000	0.000	0.000	0.000
254	A	251	ASN	0	0.019	0.007	27.618	0.014	0.014	0.000	0.000	0.000	0.000
255	A	252	ILE	0	0.021	0.037	31.527	0.005	0.005	0.000	0.000	0.000	0.000
256	A	253	ALA	0	0.024	0.008	33.641	0.007	0.007	0.000	0.000	0.000	0.000
257	A	254	ALA	0	-0.027	-0.010	33.671	0.006	0.006	0.000	0.000	0.000	0.000
258	A	255	ASN	0	-0.104	-0.068	30.578	0.008	0.008	0.000	0.000	0.000	0.000
259	A	256	HIS	0	-0.053	-0.026	34.670	0.007	0.007	0.000	0.000	0.000	0.000
260	A	257	ILE	0	-0.040	-0.007	31.911	0.004	0.004	0.000	0.000	0.000	0.000
261	A	258	ASP	-1	-0.854	-0.929	36.098	-0.058	-0.058	0.000	0.000	0.000	0.000
262	A	259	ASN	0	-0.096	-0.051	34.363	-0.005	-0.005	0.000	0.000	0.000	0.000
263	A	260	VAL	0	0.015	0.006	30.483	-0.001	-0.001	0.000	0.000	0.000	0.000
264	A	261	GLN	0	-0.018	0.005	33.527	0.003	0.003	0.000	0.000	0.000	0.000
265	A	262	ILE	0	-0.006	-0.004	29.169	-0.006	-0.006	0.000	0.000	0.000	0.000
266	A	263	ILE	0	0.011	0.006	30.875	0.005	0.005	0.000	0.000	0.000	0.000
267	A	264	ARG	1	0.935	0.959	30.137	0.112	0.112	0.000	0.000	0.000	0.000
268	A	265	MET	0	-0.036	-0.018	29.515	0.006	0.006	0.000	0.000	0.000	0.000
269	A	266	ALA	0	0.051	0.027	26.377	-0.010	-0.010	0.000	0.000	0.000	0.000
270	A	267	ALA	0	0.049	0.010	23.848	0.014	0.014	0.000	0.000	0.000	0.000
271	A	268	GLU	-1	-0.883	-0.944	25.947	-0.121	-0.121	0.000	0.000	0.000	0.000
272	A	269	GLU	-1	-0.791	-0.902	28.010	-0.115	-0.115	0.000	0.000	0.000	0.000
273	A	270	PHE	0	0.035	0.016	28.947	0.005	0.005	0.000	0.000	0.000	0.000
274	A	271	THR	0	0.026	-0.001	28.633	0.012	0.012	0.000	0.000	0.000	0.000
275	A	272	GLN	0	0.001	0.023	30.682	0.012	0.012	0.000	0.000	0.000	0.000
276	A	273	ALA	0	-0.008	0.001	33.771	0.006	0.006	0.000	0.000	0.000	0.000
277	A	274	MET	0	-0.078	-0.015	29.593	0.005	0.005	0.000	0.000	0.000	0.000
278	A	275	ASN	0	-0.035	-0.010	31.825	0.008	0.008	0.000	0.000	0.000	0.000
279	A	276	GLY	0	0.016	0.011	35.190	-0.004	-0.004	0.000	0.000	0.000	0.000
280	A	277	VAL	0	0.000	-0.006	38.050	0.000	0.000	0.000	0.000	0.000	0.000
281	A	278	ARG	1	0.861	0.906	34.021	0.099	0.099	0.000	0.000	0.000	0.000
282	A	279	GLU	-1	-0.941	-0.954	39.272	-0.063	-0.063	0.000	0.000	0.000	0.000
283	A	280	PHE	0	-0.051	-0.026	34.719	-0.003	-0.003	0.000	0.000	0.000	0.000
284	A	281	ASN	0	0.056	0.012	38.391	0.000	0.000	0.000	0.000	0.000	0.000
285	A	282	ARG	1	0.743	0.847	32.575	0.124	0.124	0.000	0.000	0.000	0.000
286	A	283	LEU	0	0.041	0.014	34.530	-0.002	-0.002	0.000	0.000	0.000	0.000
287	A	284	GLN	0	0.002	0.023	38.271	0.005	0.005	0.000	0.000	0.000	0.000
288	A	285	GLY	0	-0.025	-0.003	41.194	0.004	0.004	0.000	0.000	0.000	0.000
289	A	286	ILE	0	-0.040	-0.021	36.382	0.002	0.002	0.000	0.000	0.000	0.000
290	A	287	ASP	-1	-0.811	-0.923	40.350	-0.048	-0.048	0.000	0.000	0.000	0.000
291	A	288	LEU	0	-0.008	-0.016	34.756	0.001	0.001	0.000	0.000	0.000	0.000
292	A	289	LYS	1	0.887	0.951	37.566	0.051	0.051	0.000	0.000	0.000	0.000
293	A	290	SER	0	-0.003	0.019	40.016	0.003	0.003	0.000	0.000	0.000	0.000
294	A	291	TYR	0	-0.030	-0.014	35.069	0.002	0.002	0.000	0.000	0.000	0.000
295	A	292	GLN	0	-0.049	-0.032	36.067	0.004	0.004	0.000	0.000	0.000	0.000
296	A	293	CYS	0	-0.032	0.001	30.481	0.000	0.000	0.000	0.000	0.000	0.000
297	A	294	GLU	-1	-0.886	-0.941	31.181	-0.005	-0.005	0.000	0.000	0.000	0.000
298	A	295	THR	0	-0.055	-0.035	25.842	0.010	0.010	0.000	0.000	0.000	0.000
299	A	296	ILE	0	-0.022	-0.004	23.403	-0.009	-0.009	0.000	0.000	0.000	0.000
300	A	297	PHE	0	0.003	-0.021	19.105	0.015	0.015	0.000	0.000	0.000	0.000
301	A	298	VAL	0	-0.022	-0.027	17.146	-0.017	-0.017	0.000	0.000	0.000	0.000
302	A	299	ASP	-1	-0.830	-0.931	14.657	-0.371	-0.371	0.000	0.000	0.000	0.000
303	A	300	PRO	0	-0.017	0.022	13.066	-0.039	-0.039	0.000	0.000	0.000	0.000
304	A	301	PRO	0	0.021	0.000	12.314	-0.085	-0.085	0.000	0.000	0.000	0.000
305	A	302	ARG	1	0.985	0.972	6.818	2.908	2.908	0.000	0.000	0.000	0.000
306	A	303	SER	0	-0.014	0.001	8.643	-0.037	-0.037	0.000	0.000	0.000	0.000
307	A	304	GLY	0	0.019	0.021	10.985	0.095	0.095	0.000	0.000	0.000	0.000
308	A	305	LEU	0	-0.031	-0.014	12.586	0.004	0.004	0.000	0.000	0.000	0.000
309	A	306	ASP	-1	-0.800	-0.870	16.108	-0.213	-0.213	0.000	0.000	0.000	0.000
310	A	307	SER	0	0.052	-0.003	18.244	0.019	0.019	0.000	0.000	0.000	0.000
311	A	308	GLU	-1	-0.880	-0.929	20.744	-0.080	-0.080	0.000	0.000	0.000	0.000
312	A	309	THR	0	-0.012	-0.038	19.935	0.017	0.017	0.000	0.000	0.000	0.000
313	A	310	GLU	-1	-0.832	-0.866	17.731	-0.047	-0.047	0.000	0.000	0.000	0.000
314	A	311	LYS	1	0.877	0.911	20.873	0.095	0.095	0.000	0.000	0.000	0.000
315	A	312	MET	0	-0.025	0.008	24.382	0.010	0.010	0.000	0.000	0.000	0.000
316	A	313	VAL	0	0.036	0.001	20.711	0.008	0.008	0.000	0.000	0.000	0.000
317	A	314	GLN	0	-0.049	-0.029	23.138	0.003	0.003	0.000	0.000	0.000	0.000
318	A	315	ALA	0	-0.029	-0.001	25.332	0.011	0.011	0.000	0.000	0.000	0.000
319	A	316	TYR	0	0.000	-0.007	26.338	0.002	0.002	0.000	0.000	0.000	0.000
320	A	317	PRO	0	0.030	0.017	27.368	0.008	0.008	0.000	0.000	0.000	0.000
321	A	318	ARG	1	0.878	0.939	25.905	-0.018	-0.018	0.000	0.000	0.000	0.000
322	A	319	ILE	0	0.008	0.021	20.222	-0.017	-0.017	0.000	0.000	0.000	0.000
323	A	320	LEU	0	-0.014	-0.003	19.626	0.023	0.023	0.000	0.000	0.000	0.000
324	A	321	TYR	0	-0.024	-0.037	13.106	-0.050	-0.050	0.000	0.000	0.000	0.000
325	A	322	ILE	0	-0.012	-0.001	13.852	0.051	0.051	0.000	0.000	0.000	0.000
326	A	323	SER	0	0.049	0.023	9.625	-0.132	-0.132	0.000	0.000	0.000	0.000
327	A	324	CYS	0	-0.052	-0.019	8.380	0.001	0.001	0.000	0.000	0.000	0.000
328	A	325	ASN	0	-0.024	-0.042	4.346	-1.195	-1.138	-0.001	-0.014	-0.043	0.000
329	A	326	PRO	0	0.043	0.017	4.736	0.148	0.202	-0.001	-0.001	-0.051	0.000
330	A	327	GLU	-1	-0.946	-0.955	4.952	0.833	0.833	0.000	0.000	0.000	0.000
331	A	328	THR	0	0.007	-0.016	6.935	0.050	0.050	0.000	0.000	0.000	0.000
332	A	329	LEU	0	-0.034	0.009	9.239	0.041	0.041	0.000	0.000	0.000	0.000
333	A	330	CYS	0	-0.002	-0.016	10.043	0.046	0.046	0.000	0.000	0.000	0.000
334	A	331	LYS	1	0.891	0.956	11.392	0.029	0.029	0.000	0.000	0.000	0.000
335	A	332	ASN	0	-0.046	-0.036	13.319	-0.041	-0.041	0.000	0.000	0.000	0.000
336	A	333	LEU	0	0.027	0.007	14.682	-0.007	-0.007	0.000	0.000	0.000	0.000
337	A	334	GLU	-1	-0.914	-0.943	15.049	0.195	0.195	0.000	0.000	0.000	0.000
338	A	335	THR	0	-0.067	-0.043	18.074	0.005	0.005	0.000	0.000	0.000	0.000
339	A	336	LEU	0	-0.027	-0.018	17.779	0.003	0.003	0.000	0.000	0.000	0.000
340	A	337	SER	0	-0.008	0.009	19.710	0.000	0.000	0.000	0.000	0.000	0.000
341	A	338	GLN	0	-0.054	-0.031	21.458	-0.009	-0.009	0.000	0.000	0.000	0.000
342	A	339	THR	0	0.018	0.003	24.369	-0.002	-0.002	0.000	0.000	0.000	0.000
343	A	340	HIS	0	-0.030	0.008	22.806	0.004	0.004	0.000	0.000	0.000	0.000
344	A	341	LYS	1	0.931	0.966	22.536	-0.171	-0.171	0.000	0.000	0.000	0.000
345	A	342	VAL	0	-0.021	-0.022	18.542	-0.016	-0.016	0.000	0.000	0.000	0.000
346	A	343	GLU	-1	-0.834	-0.881	21.476	0.083	0.083	0.000	0.000	0.000	0.000
347	A	344	ARG	1	0.759	0.829	21.258	-0.082	-0.082	0.000	0.000	0.000	0.000
348	A	345	LEU	0	0.022	0.010	14.471	-0.004	-0.004	0.000	0.000	0.000	0.000
349	A	346	ALA	0	0.011	0.031	15.890	0.013	0.013	0.000	0.000	0.000	0.000
350	A	347	LEU	0	-0.001	-0.004	9.112	0.029	0.029	0.000	0.000	0.000	0.000
351	A	348	PHE	0	0.065	0.007	11.457	-0.057	-0.057	0.000	0.000	0.000	0.000
352	A	349	ASP	-1	-0.748	-0.851	9.848	0.138	0.138	0.000	0.000	0.000	0.000
353	A	350	GLN	0	-0.011	-0.036	10.134	0.025	0.025	0.000	0.000	0.000	0.000
354	A	351	PHE	0	-0.047	-0.024	6.950	-0.197	-0.197	0.000	0.000	0.000	0.000
355	A	352	PRO	0	0.025	0.025	8.280	0.014	0.014	0.000	0.000	0.000	0.000
356	A	353	TYR	0	0.004	-0.029	10.600	-0.132	-0.132	0.000	0.000	0.000	0.000
357	A	354	THR	0	-0.059	-0.022	6.404	-0.386	-0.386	0.000	0.000	0.000	0.000
358	A	355	HIS	0	0.035	0.003	2.063	-8.993	-13.278	14.829	-5.828	-4.717	0.009
359	A	356	HIS	0	-0.034	-0.011	2.434	1.583	3.277	0.853	-0.991	-1.557	-0.004
360	A	357	MET	0	-0.007	0.002	3.323	1.591	1.685	0.008	0.135	-0.237	0.000
361	A	358	GLN	0	0.039	0.032	5.903	-0.546	-0.546	0.000	0.000	0.000	0.000
362	A	359	CYS	0	-0.043	-0.017	9.000	0.246	0.246	0.000	0.000	0.000	0.000
363	A	360	GLY	0	0.058	0.022	11.519	-0.122	-0.122	0.000	0.000	0.000	0.000
364	A	361	VAL	0	0.020	0.013	14.851	0.070	0.070	0.000	0.000	0.000	0.000
365	A	362	LEU	0	-0.022	0.003	17.305	-0.042	-0.042	0.000	0.000	0.000	0.000
366	A	363	LEU	0	-0.015	-0.001	18.689	0.028	0.028	0.000	0.000	0.000	0.000
367	A	364	THR	0	0.015	-0.024	22.286	-0.026	-0.026	0.000	0.000	0.000	0.000
368	A	365	ALA	0	-0.027	0.000	26.053	0.013	0.013	0.000	0.000	0.000	0.000
369	A	366	LYS	1	0.782	0.889	25.182	-0.103	-0.103	0.000	0.000	0.000	0.000

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