FMO DATABASE

FMODB ID: JQ6M9

Calculation Name: 1UIR-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1UIR

Chain ID: A

ChEMBL ID:

UniProt ID: Q5SK28

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	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	312
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-5040536.577258
FMO2-HF: Nuclear repulsion	4915028.162255
FMO2-HF: Total energy	-125508.415003
FMO2-MP2: Total energy	-125876.073828

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:MET)

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

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.
-3.732	3.429	4.92	-3.916	-8.163	-0.017

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

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 : 0.007

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	TYR	0	0.040	0.051	2.632	-5.175	-1.947	0.608	-1.783	-2.053	-0.002
4	A	4	GLY	0	0.006	-0.002	4.716	0.471	0.567	-0.001	-0.007	-0.088	0.000
5	A	5	MET	0	-0.037	-0.008	5.814	-0.098	-0.098	0.000	0.000	0.000	0.000
6	A	6	TYR	0	-0.035	-0.072	2.576	-3.263	-0.388	3.930	-1.899	-4.905	-0.014
7	A	7	PHE	0	0.016	0.014	5.664	0.044	0.044	0.000	0.000	0.000	0.000
8	A	8	PHE	0	-0.029	-0.027	5.239	0.333	0.333	0.000	0.000	0.000	0.000
9	A	9	GLU	-1	-0.751	-0.890	8.466	0.656	0.656	0.000	0.000	0.000	0.000
10	A	10	HIS	0	-0.074	-0.030	11.248	0.191	0.191	0.000	0.000	0.000	0.000
11	A	11	VAL	0	0.003	0.007	12.771	0.004	0.004	0.000	0.000	0.000	0.000
12	A	12	THR	0	-0.009	-0.052	15.400	-0.092	-0.092	0.000	0.000	0.000	0.000
13	A	13	PRO	0	-0.005	0.002	16.131	0.044	0.044	0.000	0.000	0.000	0.000
14	A	14	TYR	0	-0.069	-0.038	15.986	-0.028	-0.028	0.000	0.000	0.000	0.000
15	A	15	GLU	-1	-0.888	-0.898	12.617	1.010	1.010	0.000	0.000	0.000	0.000
16	A	16	THR	0	-0.037	-0.023	8.987	-0.193	-0.193	0.000	0.000	0.000	0.000
17	A	17	LEU	0	-0.008	0.012	8.499	0.530	0.530	0.000	0.000	0.000	0.000
18	A	18	VAL	0	-0.013	0.009	2.698	-1.434	-0.694	0.384	-0.216	-0.907	-0.001
19	A	19	ARG	1	0.771	0.874	5.511	-0.096	0.126	-0.001	-0.011	-0.210	0.000
20	A	20	ARG	1	0.863	0.926	4.986	2.012	2.012	0.000	0.000	0.000	0.000
21	A	21	MET	0	-0.038	-0.012	6.654	0.285	0.285	0.000	0.000	0.000	0.000
22	A	22	GLU	-1	-0.911	-0.976	9.528	-1.008	-1.008	0.000	0.000	0.000	0.000
23	A	23	ARG	1	0.917	0.944	11.656	0.193	0.193	0.000	0.000	0.000	0.000
24	A	24	VAL	0	0.021	0.018	13.069	0.057	0.057	0.000	0.000	0.000	0.000
25	A	25	ILE	0	-0.119	-0.045	15.311	-0.009	-0.009	0.000	0.000	0.000	0.000
26	A	26	ALA	0	0.017	0.001	18.280	0.002	0.002	0.000	0.000	0.000	0.000
27	A	27	SER	0	-0.042	-0.016	16.910	-0.005	-0.005	0.000	0.000	0.000	0.000
28	A	28	GLY	0	-0.019	-0.008	18.899	-0.019	-0.019	0.000	0.000	0.000	0.000
29	A	29	LYS	1	0.872	0.962	21.010	-0.008	-0.008	0.000	0.000	0.000	0.000
30	A	30	THR	0	0.017	0.030	23.674	-0.008	-0.008	0.000	0.000	0.000	0.000
31	A	31	PRO	0	-0.063	-0.047	26.815	0.000	0.000	0.000	0.000	0.000	0.000
32	A	32	PHE	0	-0.044	-0.033	27.935	0.005	0.005	0.000	0.000	0.000	0.000
33	A	33	GLN	0	0.003	0.005	22.879	0.030	0.030	0.000	0.000	0.000	0.000
34	A	34	ASP	-1	-0.890	-0.944	19.336	-0.014	-0.014	0.000	0.000	0.000	0.000
35	A	35	TYR	0	0.006	0.001	19.345	0.021	0.021	0.000	0.000	0.000	0.000
36	A	36	PHE	0	-0.002	-0.011	14.686	-0.061	-0.061	0.000	0.000	0.000	0.000
37	A	37	LEU	0	0.008	0.013	16.642	0.041	0.041	0.000	0.000	0.000	0.000
38	A	38	PHE	0	-0.022	-0.024	10.741	-0.086	-0.086	0.000	0.000	0.000	0.000
39	A	39	GLU	-1	-0.842	-0.925	14.593	-0.042	-0.042	0.000	0.000	0.000	0.000
40	A	40	SER	0	-0.003	-0.018	11.220	-0.056	-0.056	0.000	0.000	0.000	0.000
41	A	41	LYS	1	0.951	0.951	10.553	0.602	0.602	0.000	0.000	0.000	0.000
42	A	42	GLY	0	-0.022	0.001	11.781	0.013	0.013	0.000	0.000	0.000	0.000
43	A	43	PHE	0	0.048	0.016	12.356	-0.028	-0.028	0.000	0.000	0.000	0.000
44	A	44	GLY	0	0.003	0.029	14.985	-0.024	-0.024	0.000	0.000	0.000	0.000
45	A	45	LYS	1	0.846	0.920	15.596	0.038	0.038	0.000	0.000	0.000	0.000
46	A	46	VAL	0	-0.017	-0.006	13.627	0.064	0.064	0.000	0.000	0.000	0.000
47	A	47	LEU	0	0.005	0.002	16.089	-0.059	-0.059	0.000	0.000	0.000	0.000
48	A	48	ILE	0	-0.040	-0.008	12.879	0.050	0.050	0.000	0.000	0.000	0.000
49	A	49	LEU	0	0.020	0.004	16.621	-0.054	-0.054	0.000	0.000	0.000	0.000
50	A	50	ASP	-1	-0.833	-0.928	18.878	0.145	0.145	0.000	0.000	0.000	0.000
51	A	51	LYS	1	0.918	0.947	15.266	-0.269	-0.269	0.000	0.000	0.000	0.000
52	A	52	ASP	-1	-0.830	-0.906	14.875	0.466	0.466	0.000	0.000	0.000	0.000
53	A	53	VAL	0	-0.078	-0.042	13.803	-0.064	-0.064	0.000	0.000	0.000	0.000
54	A	54	GLN	0	-0.011	0.005	16.389	0.019	0.019	0.000	0.000	0.000	0.000
55	A	55	SER	0	-0.014	-0.021	18.827	-0.008	-0.008	0.000	0.000	0.000	0.000
56	A	56	THR	0	-0.057	-0.052	16.249	-0.008	-0.008	0.000	0.000	0.000	0.000
57	A	57	GLU	-1	-0.804	-0.926	18.790	0.039	0.039	0.000	0.000	0.000	0.000
58	A	58	ARG	1	0.817	0.902	16.069	-0.097	-0.097	0.000	0.000	0.000	0.000
59	A	59	ASP	-1	-0.779	-0.856	19.183	0.374	0.374	0.000	0.000	0.000	0.000
60	A	60	GLU	-1	-0.739	-0.826	21.186	0.139	0.139	0.000	0.000	0.000	0.000
61	A	61	TYR	0	-0.027	-0.019	23.362	-0.008	-0.008	0.000	0.000	0.000	0.000
62	A	62	ILE	0	0.002	0.009	22.170	-0.006	-0.006	0.000	0.000	0.000	0.000
63	A	63	TYR	0	0.018	-0.013	23.985	0.000	0.000	0.000	0.000	0.000	0.000
64	A	64	HIS	1	0.891	0.929	25.273	-0.176	-0.176	0.000	0.000	0.000	0.000
65	A	65	GLU	-1	-0.744	-0.859	28.948	0.147	0.147	0.000	0.000	0.000	0.000
66	A	66	THR	0	-0.011	-0.015	27.968	-0.005	-0.005	0.000	0.000	0.000	0.000
67	A	67	LEU	0	-0.033	0.004	29.384	-0.006	-0.006	0.000	0.000	0.000	0.000
68	A	68	VAL	0	-0.011	0.001	31.353	-0.009	-0.009	0.000	0.000	0.000	0.000
69	A	69	HIS	0	0.004	-0.003	33.400	-0.009	-0.009	0.000	0.000	0.000	0.000
70	A	70	PRO	0	0.016	0.031	33.859	-0.009	-0.009	0.000	0.000	0.000	0.000
71	A	71	ALA	0	0.045	0.012	36.950	-0.006	-0.006	0.000	0.000	0.000	0.000
72	A	72	MET	0	-0.015	0.002	38.471	-0.008	-0.008	0.000	0.000	0.000	0.000
73	A	73	LEU	0	-0.018	-0.002	37.936	-0.008	-0.008	0.000	0.000	0.000	0.000
74	A	74	THR	0	-0.033	-0.004	41.109	-0.007	-0.007	0.000	0.000	0.000	0.000
75	A	75	HIS	0	0.029	0.031	42.917	-0.003	-0.003	0.000	0.000	0.000	0.000
76	A	76	PRO	0	-0.052	-0.030	45.254	0.000	0.000	0.000	0.000	0.000	0.000
77	A	77	GLU	-1	-0.917	-0.974	47.968	0.055	0.055	0.000	0.000	0.000	0.000
78	A	78	PRO	0	-0.019	0.015	43.474	-0.003	-0.003	0.000	0.000	0.000	0.000
79	A	79	LYS	1	0.959	0.986	46.016	-0.054	-0.054	0.000	0.000	0.000	0.000
80	A	80	ARG	1	0.893	0.956	45.481	-0.054	-0.054	0.000	0.000	0.000	0.000
81	A	81	VAL	0	0.022	0.000	39.258	0.004	0.004	0.000	0.000	0.000	0.000
82	A	82	LEU	0	-0.009	0.013	39.174	-0.005	-0.005	0.000	0.000	0.000	0.000
83	A	83	ILE	0	-0.029	-0.011	33.611	0.008	0.008	0.000	0.000	0.000	0.000
84	A	84	VAL	0	0.003	0.003	33.880	-0.007	-0.007	0.000	0.000	0.000	0.000
85	A	85	GLY	0	0.055	0.032	30.934	0.012	0.012	0.000	0.000	0.000	0.000
86	A	86	GLY	0	0.025	0.003	28.769	-0.008	-0.008	0.000	0.000	0.000	0.000
87	A	87	GLY	0	0.011	-0.007	28.380	-0.010	-0.010	0.000	0.000	0.000	0.000
88	A	88	GLU	-1	-0.844	-0.929	24.141	0.125	0.125	0.000	0.000	0.000	0.000
89	A	89	GLY	0	0.031	0.004	27.209	-0.012	-0.012	0.000	0.000	0.000	0.000
90	A	90	ALA	0	-0.017	-0.007	27.902	-0.003	-0.003	0.000	0.000	0.000	0.000
91	A	91	THR	0	-0.003	-0.017	29.846	0.005	0.005	0.000	0.000	0.000	0.000
92	A	92	LEU	0	0.038	0.015	31.705	0.000	0.000	0.000	0.000	0.000	0.000
93	A	93	ARG	1	0.714	0.840	27.894	-0.111	-0.111	0.000	0.000	0.000	0.000
94	A	94	GLU	-1	-0.798	-0.887	31.673	0.116	0.116	0.000	0.000	0.000	0.000
95	A	95	VAL	0	0.035	0.010	34.633	-0.002	-0.002	0.000	0.000	0.000	0.000
96	A	96	LEU	0	0.001	-0.012	37.318	-0.002	-0.002	0.000	0.000	0.000	0.000
97	A	97	LYS	1	0.801	0.913	32.845	-0.110	-0.110	0.000	0.000	0.000	0.000
98	A	98	HIS	0	-0.024	-0.018	38.057	-0.005	-0.005	0.000	0.000	0.000	0.000
99	A	99	PRO	0	0.018	0.004	42.077	-0.003	-0.003	0.000	0.000	0.000	0.000
100	A	100	THR	0	-0.034	-0.027	45.322	-0.002	-0.002	0.000	0.000	0.000	0.000
101	A	101	VAL	0	-0.043	-0.005	41.784	-0.001	-0.001	0.000	0.000	0.000	0.000
102	A	102	GLU	-1	-0.936	-0.979	45.049	0.043	0.043	0.000	0.000	0.000	0.000
103	A	103	LYS	1	0.854	0.920	44.676	-0.048	-0.048	0.000	0.000	0.000	0.000
104	A	104	ALA	0	0.001	0.000	39.538	0.005	0.005	0.000	0.000	0.000	0.000
105	A	105	VAL	0	-0.016	0.002	40.392	-0.004	-0.004	0.000	0.000	0.000	0.000
106	A	106	MET	0	-0.016	0.016	31.607	0.005	0.005	0.000	0.000	0.000	0.000
107	A	107	VAL	0	-0.006	-0.010	36.469	-0.007	-0.007	0.000	0.000	0.000	0.000
108	A	108	ASP	-1	-0.886	-0.959	30.545	0.088	0.088	0.000	0.000	0.000	0.000
109	A	109	ILE	0	0.042	0.028	30.799	-0.008	-0.008	0.000	0.000	0.000	0.000
110	A	110	ASP	-1	-0.752	-0.865	27.385	0.027	0.027	0.000	0.000	0.000	0.000
111	A	111	GLY	0	0.033	0.002	30.272	0.000	0.000	0.000	0.000	0.000	0.000
112	A	112	GLU	-1	-0.925	-0.965	27.766	-0.027	-0.027	0.000	0.000	0.000	0.000
113	A	113	LEU	0	0.009	0.003	23.617	-0.009	-0.009	0.000	0.000	0.000	0.000
114	A	114	VAL	0	0.019	0.006	26.949	-0.002	-0.002	0.000	0.000	0.000	0.000
115	A	115	GLU	-1	-0.944	-0.978	29.492	-0.010	-0.010	0.000	0.000	0.000	0.000
116	A	116	VAL	0	-0.051	-0.006	23.045	-0.012	-0.012	0.000	0.000	0.000	0.000
117	A	117	ALA	0	0.020	0.004	25.545	-0.008	-0.008	0.000	0.000	0.000	0.000
118	A	118	LYS	1	0.924	0.968	26.539	-0.019	-0.019	0.000	0.000	0.000	0.000
119	A	119	ARG	1	0.914	0.965	26.349	0.075	0.075	0.000	0.000	0.000	0.000
120	A	120	HIS	0	-0.059	-0.040	22.960	-0.029	-0.029	0.000	0.000	0.000	0.000
121	A	121	MET	0	-0.008	0.012	21.983	-0.007	-0.007	0.000	0.000	0.000	0.000
122	A	122	PRO	0	0.032	0.010	25.136	0.013	0.013	0.000	0.000	0.000	0.000
123	A	123	GLU	-1	-0.827	-0.907	24.079	0.004	0.004	0.000	0.000	0.000	0.000
124	A	124	TRP	0	0.000	-0.003	20.241	0.004	0.004	0.000	0.000	0.000	0.000
125	A	125	HIS	0	0.002	0.022	27.211	0.010	0.010	0.000	0.000	0.000	0.000
126	A	126	GLN	0	-0.072	-0.030	28.572	-0.002	-0.002	0.000	0.000	0.000	0.000
127	A	127	GLY	0	0.034	0.011	32.155	-0.001	-0.001	0.000	0.000	0.000	0.000
128	A	128	ALA	0	-0.022	-0.011	34.002	-0.001	-0.001	0.000	0.000	0.000	0.000
129	A	129	PHE	0	-0.026	-0.039	30.891	0.000	0.000	0.000	0.000	0.000	0.000
130	A	130	ASP	-1	-0.958	-0.959	36.376	0.008	0.008	0.000	0.000	0.000	0.000
131	A	131	ASP	-1	-0.798	-0.877	39.162	0.041	0.041	0.000	0.000	0.000	0.000
132	A	132	PRO	0	-0.013	-0.014	40.986	0.000	0.000	0.000	0.000	0.000	0.000
133	A	133	ARG	1	0.740	0.866	41.782	-0.052	-0.052	0.000	0.000	0.000	0.000
134	A	134	ALA	0	-0.036	-0.008	38.833	0.005	0.005	0.000	0.000	0.000	0.000
135	A	135	VAL	0	-0.021	-0.012	40.569	-0.005	-0.005	0.000	0.000	0.000	0.000
136	A	136	LEU	0	-0.004	0.001	34.600	0.005	0.005	0.000	0.000	0.000	0.000
137	A	137	VAL	0	-0.053	-0.028	37.902	-0.005	-0.005	0.000	0.000	0.000	0.000
138	A	138	ILE	0	-0.017	-0.007	33.883	0.004	0.004	0.000	0.000	0.000	0.000
139	A	139	ASP	-1	-0.844	-0.922	36.350	0.041	0.041	0.000	0.000	0.000	0.000
140	A	140	ASP	-1	-0.795	-0.912	36.184	0.077	0.077	0.000	0.000	0.000	0.000
141	A	141	ALA	0	0.012	0.009	36.009	-0.002	-0.002	0.000	0.000	0.000	0.000
142	A	142	ARG	1	0.819	0.896	37.861	-0.087	-0.087	0.000	0.000	0.000	0.000
143	A	143	ALA	0	0.028	0.024	40.145	-0.003	-0.003	0.000	0.000	0.000	0.000
144	A	144	TYR	0	-0.034	-0.043	40.670	-0.005	-0.005	0.000	0.000	0.000	0.000
145	A	145	LEU	0	-0.053	-0.048	40.389	-0.002	-0.002	0.000	0.000	0.000	0.000
146	A	146	GLU	-1	-0.955	-0.989	43.688	0.062	0.062	0.000	0.000	0.000	0.000
147	A	147	ARG	1	0.848	0.951	43.154	-0.045	-0.045	0.000	0.000	0.000	0.000
148	A	148	THR	0	-0.059	-0.016	44.738	-0.003	-0.003	0.000	0.000	0.000	0.000
149	A	149	GLU	-1	-0.895	-0.959	47.814	0.043	0.043	0.000	0.000	0.000	0.000
150	A	150	GLU	-1	-0.941	-0.950	47.440	0.049	0.049	0.000	0.000	0.000	0.000
151	A	151	ARG	1	0.899	0.946	47.663	-0.055	-0.055	0.000	0.000	0.000	0.000
152	A	152	TYR	0	0.007	-0.007	44.137	-0.002	-0.002	0.000	0.000	0.000	0.000
153	A	153	ASP	-1	-0.843	-0.902	45.689	0.067	0.067	0.000	0.000	0.000	0.000
154	A	154	VAL	0	0.031	0.000	39.729	0.004	0.004	0.000	0.000	0.000	0.000
155	A	155	VAL	0	0.003	0.015	38.415	-0.005	-0.005	0.000	0.000	0.000	0.000
156	A	156	ILE	0	-0.016	-0.012	33.524	0.006	0.006	0.000	0.000	0.000	0.000
157	A	157	ILE	0	-0.006	-0.016	32.571	-0.007	-0.007	0.000	0.000	0.000	0.000
158	A	158	ASP	-1	-0.820	-0.904	28.047	0.182	0.182	0.000	0.000	0.000	0.000
159	A	159	LEU	0	0.040	0.013	28.734	-0.010	-0.010	0.000	0.000	0.000	0.000
160	A	160	THR	0	0.078	0.053	24.150	0.024	0.024	0.000	0.000	0.000	0.000
161	A	161	ASP	-1	-0.847	-0.933	24.606	0.267	0.267	0.000	0.000	0.000	0.000
162	A	162	PRO	0	-0.024	0.007	26.110	-0.004	-0.004	0.000	0.000	0.000	0.000
163	A	163	VAL	0	0.018	0.010	22.512	-0.001	-0.001	0.000	0.000	0.000	0.000
164	A	164	GLY	0	0.022	0.008	25.358	-0.010	-0.010	0.000	0.000	0.000	0.000
165	A	165	GLU	-1	-0.951	-0.984	26.682	0.118	0.118	0.000	0.000	0.000	0.000
166	A	166	ASP	-1	-0.925	-0.960	27.937	0.110	0.110	0.000	0.000	0.000	0.000
167	A	167	ASN	0	0.059	0.041	26.066	-0.024	-0.024	0.000	0.000	0.000	0.000
168	A	168	PRO	0	0.054	0.014	29.122	0.002	0.002	0.000	0.000	0.000	0.000
169	A	169	ALA	0	0.001	-0.003	28.961	-0.003	-0.003	0.000	0.000	0.000	0.000
170	A	170	ARG	1	0.801	0.884	30.979	-0.124	-0.124	0.000	0.000	0.000	0.000
171	A	171	LEU	0	-0.024	-0.013	32.956	0.000	0.000	0.000	0.000	0.000	0.000
172	A	172	LEU	0	-0.015	-0.014	32.354	-0.006	-0.006	0.000	0.000	0.000	0.000
173	A	173	TYR	0	-0.018	-0.011	28.978	0.008	0.008	0.000	0.000	0.000	0.000
174	A	174	THR	0	-0.049	-0.021	34.924	0.005	0.005	0.000	0.000	0.000	0.000
175	A	175	VAL	0	0.028	-0.018	38.342	-0.001	-0.001	0.000	0.000	0.000	0.000
176	A	176	GLU	-1	-0.870	-0.938	41.340	0.092	0.092	0.000	0.000	0.000	0.000
177	A	177	PHE	0	0.030	0.028	36.397	-0.006	-0.006	0.000	0.000	0.000	0.000
178	A	178	TYR	0	0.079	0.020	34.448	-0.002	-0.002	0.000	0.000	0.000	0.000
179	A	179	ARG	1	0.917	0.958	40.984	-0.095	-0.095	0.000	0.000	0.000	0.000
180	A	180	LEU	0	-0.004	0.025	41.856	-0.003	-0.003	0.000	0.000	0.000	0.000
181	A	181	VAL	0	-0.004	-0.008	39.342	-0.004	-0.004	0.000	0.000	0.000	0.000
182	A	182	LYS	1	0.832	0.917	42.712	-0.091	-0.091	0.000	0.000	0.000	0.000
183	A	183	ALA	0	-0.028	-0.006	45.320	-0.003	-0.003	0.000	0.000	0.000	0.000
184	A	184	HIS	1	0.776	0.899	44.763	-0.069	-0.069	0.000	0.000	0.000	0.000
185	A	185	LEU	0	0.018	0.031	43.535	0.000	0.000	0.000	0.000	0.000	0.000
186	A	186	ASN	0	-0.048	-0.023	47.127	-0.005	-0.005	0.000	0.000	0.000	0.000
187	A	187	PRO	0	-0.018	-0.018	49.475	0.003	0.003	0.000	0.000	0.000	0.000
188	A	188	GLY	0	0.014	-0.022	50.111	-0.001	-0.001	0.000	0.000	0.000	0.000
189	A	189	GLY	0	0.004	0.016	46.673	0.002	0.002	0.000	0.000	0.000	0.000
190	A	190	VAL	0	-0.059	-0.018	41.898	0.003	0.003	0.000	0.000	0.000	0.000
191	A	191	MET	0	-0.016	0.003	37.867	-0.001	-0.001	0.000	0.000	0.000	0.000
192	A	192	GLY	0	0.018	-0.003	36.611	0.005	0.005	0.000	0.000	0.000	0.000
193	A	193	MET	0	-0.023	0.001	32.659	-0.010	-0.010	0.000	0.000	0.000	0.000
194	A	194	GLN	0	0.047	0.021	26.095	0.026	0.026	0.000	0.000	0.000	0.000
195	A	195	THR	0	-0.103	-0.076	29.282	-0.016	-0.016	0.000	0.000	0.000	0.000
196	A	196	GLY	0	0.146	0.071	26.044	-0.001	-0.001	0.000	0.000	0.000	0.000
197	A	197	MET	0	-0.020	0.012	19.981	0.015	0.015	0.000	0.000	0.000	0.000
198	A	198	ILE	0	-0.053	-0.034	23.868	-0.025	-0.025	0.000	0.000	0.000	0.000
199	A	199	LEU	0	0.005	-0.017	19.646	0.031	0.031	0.000	0.000	0.000	0.000
200	A	200	LEU	0	-0.097	-0.078	23.198	-0.015	-0.015	0.000	0.000	0.000	0.000
201	A	201	THR	0	0.077	0.093	22.287	-0.030	-0.030	0.000	0.000	0.000	0.000
202	A	202	HIS	0	0.095	0.039	23.431	-0.041	-0.041	0.000	0.000	0.000	0.000
203	A	203	HIS	0	-0.093	-0.037	25.214	-0.038	-0.038	0.000	0.000	0.000	0.000
204	A	204	ARG	1	0.820	0.854	26.702	-0.208	-0.208	0.000	0.000	0.000	0.000
205	A	205	VAL	0	0.050	0.031	26.257	-0.023	-0.023	0.000	0.000	0.000	0.000
206	A	206	HIS	0	0.017	0.039	28.424	-0.023	-0.023	0.000	0.000	0.000	0.000
207	A	207	PRO	0	0.005	-0.013	29.954	-0.016	-0.016	0.000	0.000	0.000	0.000
208	A	208	VAL	0	0.005	0.021	32.404	-0.016	-0.016	0.000	0.000	0.000	0.000
209	A	209	VAL	0	0.008	0.018	31.126	-0.016	-0.016	0.000	0.000	0.000	0.000
210	A	210	HIS	0	-0.008	-0.018	34.170	-0.021	-0.021	0.000	0.000	0.000	0.000
211	A	211	ARG	1	0.844	0.915	36.087	-0.145	-0.145	0.000	0.000	0.000	0.000
212	A	212	THR	0	-0.006	-0.013	36.897	-0.013	-0.013	0.000	0.000	0.000	0.000
213	A	213	VAL	0	0.023	0.023	36.755	-0.010	-0.010	0.000	0.000	0.000	0.000
214	A	214	ARG	1	0.881	0.948	39.628	-0.127	-0.127	0.000	0.000	0.000	0.000
215	A	215	GLU	-1	-0.885	-0.926	42.022	0.104	0.104	0.000	0.000	0.000	0.000
216	A	216	ALA	0	-0.083	-0.049	42.636	-0.007	-0.007	0.000	0.000	0.000	0.000
217	A	217	PHE	0	-0.011	-0.002	41.832	-0.006	-0.006	0.000	0.000	0.000	0.000
218	A	218	ARG	1	0.888	0.953	45.047	-0.098	-0.098	0.000	0.000	0.000	0.000
219	A	219	TYR	0	-0.083	-0.054	44.698	0.004	0.004	0.000	0.000	0.000	0.000
220	A	220	VAL	0	0.033	0.032	38.566	-0.001	-0.001	0.000	0.000	0.000	0.000
221	A	221	ARG	1	0.824	0.900	38.717	-0.131	-0.131	0.000	0.000	0.000	0.000
222	A	222	SER	0	0.049	0.005	33.640	-0.006	-0.006	0.000	0.000	0.000	0.000
223	A	223	TYR	0	-0.071	-0.035	31.770	-0.006	-0.006	0.000	0.000	0.000	0.000
224	A	224	LYS	1	0.939	0.972	27.244	-0.305	-0.305	0.000	0.000	0.000	0.000
225	A	225	ASN	0	0.001	-0.016	26.501	0.002	0.002	0.000	0.000	0.000	0.000
226	A	226	HIS	0	-0.008	0.017	18.612	0.060	0.060	0.000	0.000	0.000	0.000
227	A	227	ILE	0	0.010	0.015	20.510	-0.034	-0.034	0.000	0.000	0.000	0.000
228	A	228	PRO	0	-0.019	-0.037	17.768	0.058	0.058	0.000	0.000	0.000	0.000
229	A	229	GLY	0	0.021	0.009	15.738	0.091	0.091	0.000	0.000	0.000	0.000
230	A	230	PHE	0	-0.004	-0.008	15.583	0.049	0.049	0.000	0.000	0.000	0.000
231	A	231	PHE	0	-0.059	-0.020	11.372	0.126	0.126	0.000	0.000	0.000	0.000
232	A	232	LEU	0	0.056	0.023	15.818	0.025	0.025	0.000	0.000	0.000	0.000
233	A	233	ASN	0	-0.053	-0.019	19.188	-0.062	-0.062	0.000	0.000	0.000	0.000
234	A	234	PHE	0	0.043	0.013	20.840	0.008	0.008	0.000	0.000	0.000	0.000
235	A	235	GLY	0	0.021	0.007	25.064	-0.012	-0.012	0.000	0.000	0.000	0.000
236	A	236	PHE	0	-0.038	-0.003	26.742	-0.003	-0.003	0.000	0.000	0.000	0.000
237	A	237	LEU	0	0.001	-0.006	31.345	0.000	0.000	0.000	0.000	0.000	0.000
238	A	238	LEU	0	0.006	0.012	35.090	-0.006	-0.006	0.000	0.000	0.000	0.000
239	A	239	ALA	0	-0.001	-0.007	38.416	0.002	0.002	0.000	0.000	0.000	0.000
240	A	240	SER	0	0.019	-0.007	41.297	-0.006	-0.006	0.000	0.000	0.000	0.000
241	A	241	ASP	-1	-0.762	-0.890	44.954	0.094	0.094	0.000	0.000	0.000	0.000
242	A	242	ALA	0	-0.088	-0.029	48.381	-0.003	-0.003	0.000	0.000	0.000	0.000
243	A	243	PHE	0	-0.033	-0.007	45.268	-0.003	-0.003	0.000	0.000	0.000	0.000
244	A	244	ASP	-1	-0.788	-0.892	44.109	0.126	0.126	0.000	0.000	0.000	0.000
245	A	245	PRO	0	-0.022	-0.015	41.443	-0.001	-0.001	0.000	0.000	0.000	0.000
246	A	246	ALA	0	0.028	0.003	40.221	0.003	0.003	0.000	0.000	0.000	0.000
247	A	247	ALA	0	-0.044	0.002	41.838	0.003	0.003	0.000	0.000	0.000	0.000
248	A	248	PHE	0	-0.004	-0.004	38.974	-0.006	-0.006	0.000	0.000	0.000	0.000
249	A	249	SER	0	-0.027	-0.002	44.440	-0.003	-0.003	0.000	0.000	0.000	0.000
250	A	250	GLU	-1	-0.893	-0.966	46.282	0.097	0.097	0.000	0.000	0.000	0.000
251	A	251	GLY	0	0.004	0.002	45.639	-0.005	-0.005	0.000	0.000	0.000	0.000
252	A	252	VAL	0	-0.015	-0.005	46.001	-0.002	-0.002	0.000	0.000	0.000	0.000
253	A	253	ILE	0	0.043	0.020	39.535	-0.004	-0.004	0.000	0.000	0.000	0.000
254	A	254	GLU	-1	-0.888	-0.963	41.152	0.104	0.104	0.000	0.000	0.000	0.000
255	A	255	ALA	0	-0.086	-0.038	42.892	-0.004	-0.004	0.000	0.000	0.000	0.000
256	A	256	ARG	1	0.936	0.975	43.726	-0.094	-0.094	0.000	0.000	0.000	0.000
257	A	257	ILE	0	0.004	0.012	38.176	-0.003	-0.003	0.000	0.000	0.000	0.000
258	A	258	ARG	1	0.898	0.930	41.786	-0.088	-0.088	0.000	0.000	0.000	0.000
259	A	259	GLU	-1	-0.950	-0.957	44.094	0.064	0.064	0.000	0.000	0.000	0.000
260	A	260	ARG	1	0.777	0.860	42.786	-0.089	-0.089	0.000	0.000	0.000	0.000
261	A	261	ASN	0	-0.028	-0.007	42.733	0.001	0.001	0.000	0.000	0.000	0.000
262	A	262	LEU	0	-0.005	0.008	37.789	-0.001	-0.001	0.000	0.000	0.000	0.000
263	A	263	ALA	0	-0.007	-0.003	35.625	0.002	0.002	0.000	0.000	0.000	0.000
264	A	264	LEU	0	-0.051	-0.020	33.420	0.002	0.002	0.000	0.000	0.000	0.000
265	A	265	ARG	1	0.894	0.931	25.237	-0.141	-0.141	0.000	0.000	0.000	0.000
266	A	266	HIS	0	-0.046	-0.017	25.757	0.016	0.016	0.000	0.000	0.000	0.000
267	A	267	LEU	0	-0.012	-0.011	29.198	0.005	0.005	0.000	0.000	0.000	0.000
268	A	268	THR	0	0.036	0.025	32.221	-0.011	-0.011	0.000	0.000	0.000	0.000
269	A	269	ALA	0	0.068	0.022	35.263	0.006	0.006	0.000	0.000	0.000	0.000
270	A	270	PRO	0	0.013	0.002	36.344	0.004	0.004	0.000	0.000	0.000	0.000
271	A	271	TYR	0	-0.051	-0.037	27.273	0.007	0.007	0.000	0.000	0.000	0.000
272	A	272	LEU	0	0.006	0.005	33.222	0.010	0.010	0.000	0.000	0.000	0.000
273	A	273	GLU	-1	-0.887	-0.965	34.776	0.136	0.136	0.000	0.000	0.000	0.000
274	A	274	ALA	0	-0.016	-0.008	33.394	0.003	0.003	0.000	0.000	0.000	0.000
275	A	275	MET	0	-0.049	0.003	30.543	0.015	0.015	0.000	0.000	0.000	0.000
276	A	276	PHE	0	-0.003	-0.013	32.554	0.009	0.009	0.000	0.000	0.000	0.000
277	A	277	VAL	0	-0.044	0.003	34.643	-0.006	-0.006	0.000	0.000	0.000	0.000
278	A	278	LEU	0	-0.052	-0.030	32.628	0.018	0.018	0.000	0.000	0.000	0.000
279	A	279	PRO	0	-0.030	-0.006	29.556	-0.009	-0.009	0.000	0.000	0.000	0.000
280	A	280	LYS	1	0.981	0.970	32.750	-0.208	-0.208	0.000	0.000	0.000	0.000
281	A	281	ASP	-1	-0.832	-0.914	29.295	0.306	0.306	0.000	0.000	0.000	0.000
282	A	282	LEU	0	-0.004	-0.008	29.682	-0.002	-0.002	0.000	0.000	0.000	0.000
283	A	283	LEU	0	0.004	-0.002	32.049	-0.011	-0.011	0.000	0.000	0.000	0.000
284	A	284	GLU	-1	-0.915	-0.955	35.189	0.208	0.208	0.000	0.000	0.000	0.000
285	A	285	ALA	0	-0.044	-0.021	32.194	-0.007	-0.007	0.000	0.000	0.000	0.000
286	A	286	LEU	0	-0.037	-0.028	33.565	-0.007	-0.007	0.000	0.000	0.000	0.000
287	A	287	GLU	-1	-0.969	-0.978	35.865	0.143	0.143	0.000	0.000	0.000	0.000
288	A	288	LYS	1	0.896	0.951	35.043	-0.218	-0.218	0.000	0.000	0.000	0.000
289	A	289	GLU	-1	-0.763	-0.829	34.363	0.195	0.195	0.000	0.000	0.000	0.000
290	A	290	THR	0	-0.039	-0.029	37.386	-0.008	-0.008	0.000	0.000	0.000	0.000
291	A	291	MET	0	-0.067	-0.015	35.115	-0.006	-0.006	0.000	0.000	0.000	0.000
292	A	292	VAL	0	0.022	0.016	38.037	0.004	0.004	0.000	0.000	0.000	0.000
293	A	293	SER	0	0.020	0.034	36.060	-0.006	-0.006	0.000	0.000	0.000	0.000
294	A	294	THR	0	-0.002	-0.005	38.157	-0.006	-0.006	0.000	0.000	0.000	0.000
295	A	295	ASP	-1	-0.726	-0.871	39.800	0.092	0.092	0.000	0.000	0.000	0.000
296	A	296	GLN	0	-0.082	-0.034	41.052	-0.001	-0.001	0.000	0.000	0.000	0.000
297	A	297	ASN	0	-0.025	-0.019	39.702	-0.003	-0.003	0.000	0.000	0.000	0.000
298	A	298	PRO	0	0.040	0.047	35.512	0.008	0.008	0.000	0.000	0.000	0.000
299	A	299	PHE	0	0.035	-0.021	30.179	0.001	0.001	0.000	0.000	0.000	0.000
300	A	300	TYR	0	-0.010	0.001	28.793	0.000	0.000	0.000	0.000	0.000	0.000
301	A	301	VAL	0	-0.009	0.006	25.366	0.003	0.003	0.000	0.000	0.000	0.000
302	A	302	THR	0	-0.002	-0.004	26.558	-0.002	-0.002	0.000	0.000	0.000	0.000
303	A	303	PRO	0	0.042	0.022	21.990	0.017	0.017	0.000	0.000	0.000	0.000
304	A	304	GLU	-1	-0.881	-0.959	21.497	0.389	0.389	0.000	0.000	0.000	0.000
305	A	305	GLY	0	-0.007	-0.022	23.451	0.021	0.021	0.000	0.000	0.000	0.000
306	A	306	GLU	-1	-0.897	-0.944	24.415	0.240	0.240	0.000	0.000	0.000	0.000
307	A	307	ALA	0	-0.012	-0.002	28.125	-0.009	-0.009	0.000	0.000	0.000	0.000
308	A	308	ARG	1	0.850	0.910	31.039	-0.206	-0.206	0.000	0.000	0.000	0.000
309	A	309	GLN	0	-0.054	-0.053	33.090	0.003	0.003	0.000	0.000	0.000	0.000
310	A	310	ALA	0	0.004	0.012	36.181	-0.003	-0.003	0.000	0.000	0.000	0.000
311	A	311	PRO	0	0.022	0.020	37.603	0.002	0.002	0.000	0.000	0.000	0.000
312	A	312	TYR	0	-0.031	-0.003	32.886	-0.001	-0.001	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

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