FMO DATABASE

FMODB ID: ZVR2N

Calculation Name: 1UDD-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1UDD

Chain ID: A

ChEMBL ID:

UniProt ID: O58873

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	OptAll
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	215
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2809410.792021
FMO2-HF: Nuclear repulsion	2721885.424433
FMO2-HF: Total energy	-87525.367588
FMO2-MP2: Total energy	-87782.866288

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.
-5.799	-3.306	0.335	-1.427	-1.402	-0.007

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 : 0.020 / q_NPA : 0.001

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	VAL	0	0.020	0.018	2.800	-5.191	-2.698	0.335	-1.427	-1.402	-0.007
4	A	4	MET	0	-0.003	0.007	5.660	0.178	0.178	0.000	0.000	0.000	0.000
5	A	5	ILE	0	-0.020	-0.008	9.053	0.112	0.112	0.000	0.000	0.000	0.000
6	A	6	THR	0	-0.020	-0.055	12.155	0.052	0.052	0.000	0.000	0.000	0.000
7	A	7	ASP	-1	-0.786	-0.895	9.135	-0.039	-0.039	0.000	0.000	0.000	0.000
8	A	8	LYS	1	0.818	0.928	9.404	-0.373	-0.373	0.000	0.000	0.000	0.000
9	A	9	LEU	0	-0.014	0.007	11.977	0.020	0.020	0.000	0.000	0.000	0.000
10	A	10	ARG	1	0.864	0.947	14.603	-0.072	-0.072	0.000	0.000	0.000	0.000
11	A	11	ARG	1	0.952	0.966	8.875	-0.585	-0.585	0.000	0.000	0.000	0.000
12	A	12	ASP	-1	-0.867	-0.904	14.471	0.374	0.374	0.000	0.000	0.000	0.000
13	A	13	SER	0	-0.031	-0.040	16.364	-0.019	-0.019	0.000	0.000	0.000	0.000
14	A	14	GLU	-1	-0.880	-0.929	15.141	0.115	0.115	0.000	0.000	0.000	0.000
15	A	15	GLN	0	-0.004	0.001	19.538	-0.023	-0.023	0.000	0.000	0.000	0.000
16	A	16	ILE	0	-0.047	-0.032	22.319	-0.008	-0.008	0.000	0.000	0.000	0.000
17	A	17	TRP	0	0.064	0.011	21.207	-0.009	-0.009	0.000	0.000	0.000	0.000
18	A	18	LYS	1	0.858	0.918	23.364	-0.051	-0.051	0.000	0.000	0.000	0.000
19	A	19	LYS	1	0.864	0.924	24.957	-0.077	-0.077	0.000	0.000	0.000	0.000
20	A	20	ILE	0	0.013	0.014	25.741	-0.004	-0.004	0.000	0.000	0.000	0.000
21	A	21	PHE	0	-0.018	-0.006	22.133	-0.004	-0.004	0.000	0.000	0.000	0.000
22	A	22	GLU	-1	-0.824	-0.894	27.881	0.034	0.034	0.000	0.000	0.000	0.000
23	A	23	HIS	0	0.002	0.007	30.602	-0.003	-0.003	0.000	0.000	0.000	0.000
24	A	24	PRO	0	0.002	-0.010	32.972	-0.003	-0.003	0.000	0.000	0.000	0.000
25	A	25	PHE	0	0.038	0.016	36.027	-0.002	-0.002	0.000	0.000	0.000	0.000
26	A	26	VAL	0	0.027	0.022	30.627	-0.003	-0.003	0.000	0.000	0.000	0.000
27	A	27	VAL	0	0.014	0.009	32.724	-0.003	-0.003	0.000	0.000	0.000	0.000
28	A	28	GLN	0	0.019	0.013	34.812	-0.003	-0.003	0.000	0.000	0.000	0.000
29	A	29	LEU	0	-0.041	0.002	35.493	-0.002	-0.002	0.000	0.000	0.000	0.000
30	A	30	TYR	0	0.061	0.001	31.374	-0.003	-0.003	0.000	0.000	0.000	0.000
31	A	31	SER	0	-0.021	-0.023	35.607	-0.002	-0.002	0.000	0.000	0.000	0.000
32	A	32	GLY	0	-0.011	0.003	37.992	-0.002	-0.002	0.000	0.000	0.000	0.000
33	A	33	THR	0	-0.054	-0.032	40.379	-0.001	-0.001	0.000	0.000	0.000	0.000
34	A	34	LEU	0	-0.025	0.008	39.523	0.000	0.000	0.000	0.000	0.000	0.000
35	A	35	PRO	0	0.012	0.004	42.354	-0.001	-0.001	0.000	0.000	0.000	0.000
36	A	36	LEU	0	0.065	0.033	45.025	0.001	0.001	0.000	0.000	0.000	0.000
37	A	37	GLU	-1	-0.801	-0.900	45.936	0.015	0.015	0.000	0.000	0.000	0.000
38	A	38	LYS	1	0.820	0.913	42.625	-0.023	-0.023	0.000	0.000	0.000	0.000
39	A	39	PHE	0	0.028	0.015	38.502	0.001	0.001	0.000	0.000	0.000	0.000
40	A	40	LYS	1	0.857	0.929	42.575	-0.014	-0.014	0.000	0.000	0.000	0.000
41	A	41	PHE	0	0.010	0.014	42.233	0.001	0.001	0.000	0.000	0.000	0.000
42	A	42	TYR	0	-0.059	-0.067	35.852	0.001	0.001	0.000	0.000	0.000	0.000
43	A	43	VAL	0	0.052	0.022	40.407	0.001	0.001	0.000	0.000	0.000	0.000
44	A	44	LEU	0	-0.002	0.017	41.763	0.000	0.000	0.000	0.000	0.000	0.000
45	A	45	GLN	0	-0.015	0.006	40.200	0.002	0.002	0.000	0.000	0.000	0.000
46	A	46	ASP	-1	-0.762	-0.868	36.866	0.030	0.030	0.000	0.000	0.000	0.000
47	A	47	PHE	0	-0.011	0.019	38.815	0.000	0.000	0.000	0.000	0.000	0.000
48	A	48	ASN	0	-0.025	-0.029	39.320	-0.001	-0.001	0.000	0.000	0.000	0.000
49	A	49	TYR	0	0.023	-0.025	30.506	0.001	0.001	0.000	0.000	0.000	0.000
50	A	50	LEU	0	0.046	0.029	35.699	0.001	0.001	0.000	0.000	0.000	0.000
51	A	51	VAL	0	0.011	0.013	36.910	0.000	0.000	0.000	0.000	0.000	0.000
52	A	52	GLY	0	-0.014	-0.022	36.622	0.000	0.000	0.000	0.000	0.000	0.000
53	A	53	LEU	0	0.030	0.003	30.112	0.002	0.002	0.000	0.000	0.000	0.000
54	A	54	THR	0	0.002	-0.010	33.214	0.000	0.000	0.000	0.000	0.000	0.000
55	A	55	ARG	1	0.896	0.950	35.491	-0.029	-0.029	0.000	0.000	0.000	0.000
56	A	56	ALA	0	-0.001	0.000	31.318	0.001	0.001	0.000	0.000	0.000	0.000
57	A	57	LEU	0	0.025	0.009	29.117	0.001	0.001	0.000	0.000	0.000	0.000
58	A	58	ALA	0	0.027	0.026	31.986	-0.001	-0.001	0.000	0.000	0.000	0.000
59	A	59	VAL	0	-0.008	0.010	33.048	0.000	0.000	0.000	0.000	0.000	0.000
60	A	60	ILE	0	-0.035	-0.009	27.402	0.001	0.001	0.000	0.000	0.000	0.000
61	A	61	SER	0	-0.041	-0.028	30.686	-0.001	-0.001	0.000	0.000	0.000	0.000
62	A	62	SER	0	-0.053	-0.045	32.198	-0.001	-0.001	0.000	0.000	0.000	0.000
63	A	63	LYS	1	0.788	0.879	30.411	-0.050	-0.050	0.000	0.000	0.000	0.000
64	A	64	ALA	0	-0.039	-0.012	28.739	0.002	0.002	0.000	0.000	0.000	0.000
65	A	65	GLU	-1	-0.838	-0.918	28.379	0.019	0.019	0.000	0.000	0.000	0.000
66	A	66	TYR	0	-0.010	0.013	29.871	0.000	0.000	0.000	0.000	0.000	0.000
67	A	67	PRO	0	-0.012	-0.020	28.140	-0.001	-0.001	0.000	0.000	0.000	0.000
68	A	68	LEU	0	0.000	-0.007	24.814	0.001	0.001	0.000	0.000	0.000	0.000
69	A	69	MET	0	-0.019	-0.013	28.317	0.001	0.001	0.000	0.000	0.000	0.000
70	A	70	ALA	0	0.013	0.002	31.644	0.001	0.001	0.000	0.000	0.000	0.000
71	A	71	GLU	-1	-0.831	-0.894	26.095	0.016	0.016	0.000	0.000	0.000	0.000
72	A	72	LEU	0	-0.024	-0.022	26.520	0.001	0.001	0.000	0.000	0.000	0.000
73	A	73	ILE	0	-0.010	-0.003	30.517	0.001	0.001	0.000	0.000	0.000	0.000
74	A	74	GLU	-1	-0.830	-0.895	33.210	0.014	0.014	0.000	0.000	0.000	0.000
75	A	75	LEU	0	-0.019	-0.006	28.550	0.000	0.000	0.000	0.000	0.000	0.000
76	A	76	ALA	0	-0.004	-0.010	32.601	0.000	0.000	0.000	0.000	0.000	0.000
77	A	77	ARG	1	0.755	0.862	35.058	-0.015	-0.015	0.000	0.000	0.000	0.000
78	A	78	ASP	-1	-0.826	-0.894	34.606	0.014	0.014	0.000	0.000	0.000	0.000
79	A	79	GLU	-1	-0.901	-0.953	33.072	0.025	0.025	0.000	0.000	0.000	0.000
80	A	80	VAL	0	-0.043	-0.033	36.749	-0.001	-0.001	0.000	0.000	0.000	0.000
81	A	81	THR	0	-0.055	-0.052	39.849	-0.001	-0.001	0.000	0.000	0.000	0.000
82	A	82	VAL	0	0.020	0.024	38.149	-0.001	-0.001	0.000	0.000	0.000	0.000
83	A	83	GLU	-1	-0.812	-0.901	35.262	0.016	0.016	0.000	0.000	0.000	0.000
84	A	84	VAL	0	0.000	0.009	38.740	0.000	0.000	0.000	0.000	0.000	0.000
85	A	85	GLU	-1	-0.869	-0.916	41.999	0.010	0.010	0.000	0.000	0.000	0.000
86	A	86	ASN	0	-0.056	-0.055	38.091	-0.002	-0.002	0.000	0.000	0.000	0.000
87	A	87	TYR	0	-0.030	-0.035	40.661	-0.001	-0.001	0.000	0.000	0.000	0.000
88	A	88	VAL	0	0.009	-0.002	42.202	0.000	0.000	0.000	0.000	0.000	0.000
89	A	89	LYS	1	0.745	0.858	42.669	-0.012	-0.012	0.000	0.000	0.000	0.000
90	A	90	LEU	0	-0.004	-0.004	40.041	-0.001	-0.001	0.000	0.000	0.000	0.000
91	A	91	LEU	0	0.002	-0.001	44.046	0.000	0.000	0.000	0.000	0.000	0.000
92	A	92	LYS	1	0.987	1.001	46.653	-0.010	-0.010	0.000	0.000	0.000	0.000
93	A	93	GLH	0	-0.148	-0.097	44.291	0.000	0.000	0.000	0.000	0.000	0.000
94	A	94	LEU	0	-0.060	-0.031	44.096	0.000	0.000	0.000	0.000	0.000	0.000
95	A	95	ASP	-1	-0.947	-0.962	48.759	0.011	0.011	0.000	0.000	0.000	0.000
96	A	96	LEU	0	-0.026	-0.006	47.888	0.000	0.000	0.000	0.000	0.000	0.000
97	A	97	THR	0	-0.022	-0.046	50.497	0.000	0.000	0.000	0.000	0.000	0.000
98	A	98	LEU	0	0.045	-0.001	45.801	0.001	0.001	0.000	0.000	0.000	0.000
99	A	99	GLU	-1	-0.857	-0.909	48.733	0.015	0.015	0.000	0.000	0.000	0.000
100	A	100	ASP	-1	-0.810	-0.889	50.192	0.016	0.016	0.000	0.000	0.000	0.000
101	A	101	ALA	0	0.019	0.031	45.209	0.001	0.001	0.000	0.000	0.000	0.000
102	A	102	ILE	0	-0.056	-0.028	46.756	0.001	0.001	0.000	0.000	0.000	0.000
103	A	103	LYS	1	0.760	0.866	48.460	-0.015	-0.015	0.000	0.000	0.000	0.000
104	A	104	THR	0	-0.044	-0.021	45.497	0.000	0.000	0.000	0.000	0.000	0.000
105	A	105	GLU	-1	-0.944	-0.962	46.963	0.027	0.027	0.000	0.000	0.000	0.000
106	A	106	PRO	0	-0.005	0.002	42.058	0.001	0.001	0.000	0.000	0.000	0.000
107	A	107	THR	0	0.027	-0.027	40.700	0.001	0.001	0.000	0.000	0.000	0.000
108	A	108	LEU	0	0.019	0.012	39.708	0.001	0.001	0.000	0.000	0.000	0.000
109	A	109	VAL	0	-0.020	-0.020	35.887	0.002	0.002	0.000	0.000	0.000	0.000
110	A	110	ASN	0	-0.021	-0.016	36.729	0.003	0.003	0.000	0.000	0.000	0.000
111	A	111	SER	0	0.024	0.002	37.364	0.000	0.000	0.000	0.000	0.000	0.000
112	A	112	ALA	0	0.026	0.009	36.470	0.001	0.001	0.000	0.000	0.000	0.000
113	A	113	TYR	0	-0.067	-0.050	29.233	0.006	0.006	0.000	0.000	0.000	0.000
114	A	114	MET	0	0.002	0.041	33.123	0.002	0.002	0.000	0.000	0.000	0.000
115	A	115	ASP	-1	-0.889	-0.944	34.845	0.042	0.042	0.000	0.000	0.000	0.000
116	A	116	PHE	0	-0.066	-0.035	26.680	0.004	0.004	0.000	0.000	0.000	0.000
117	A	117	MET	0	-0.017	0.010	29.593	0.004	0.004	0.000	0.000	0.000	0.000
118	A	118	LEU	0	0.045	0.032	31.166	0.001	0.001	0.000	0.000	0.000	0.000
119	A	119	ALA	0	0.043	0.010	33.639	0.000	0.000	0.000	0.000	0.000	0.000
120	A	120	THR	0	-0.100	-0.061	27.040	0.006	0.006	0.000	0.000	0.000	0.000
121	A	121	ALA	0	0.025	0.016	29.238	0.002	0.002	0.000	0.000	0.000	0.000
122	A	122	TYR	0	-0.018	0.010	30.471	0.000	0.000	0.000	0.000	0.000	0.000
123	A	123	LYS	1	0.845	0.911	29.276	-0.073	-0.073	0.000	0.000	0.000	0.000
124	A	124	GLY	0	0.027	0.037	27.232	0.003	0.003	0.000	0.000	0.000	0.000
125	A	125	ASN	0	0.005	-0.007	23.472	-0.007	-0.007	0.000	0.000	0.000	0.000
126	A	126	ILE	0	0.101	0.025	23.975	0.004	0.004	0.000	0.000	0.000	0.000
127	A	127	ILE	0	0.012	0.023	18.973	0.000	0.000	0.000	0.000	0.000	0.000
128	A	128	GLU	-1	-0.848	-0.909	22.044	0.098	0.098	0.000	0.000	0.000	0.000
129	A	129	GLY	0	0.049	0.024	23.771	0.001	0.001	0.000	0.000	0.000	0.000
130	A	130	LEU	0	0.052	0.017	22.924	0.000	0.000	0.000	0.000	0.000	0.000
131	A	131	THR	0	-0.058	-0.050	20.276	0.003	0.003	0.000	0.000	0.000	0.000
132	A	132	ALA	0	-0.037	-0.032	22.298	0.005	0.005	0.000	0.000	0.000	0.000
133	A	133	LEU	0	0.033	0.017	25.490	-0.001	-0.001	0.000	0.000	0.000	0.000
134	A	134	LEU	0	-0.033	0.004	18.383	-0.002	-0.002	0.000	0.000	0.000	0.000
135	A	135	PRO	0	-0.040	-0.021	22.596	-0.002	-0.002	0.000	0.000	0.000	0.000
136	A	136	CYS	0	0.052	0.058	24.025	-0.003	-0.003	0.000	0.000	0.000	0.000
137	A	137	PHE	0	0.070	0.025	24.822	-0.002	-0.002	0.000	0.000	0.000	0.000
138	A	138	TRP	0	-0.051	-0.047	15.125	-0.001	-0.001	0.000	0.000	0.000	0.000
139	A	139	SER	0	-0.028	-0.035	22.925	-0.003	-0.003	0.000	0.000	0.000	0.000
140	A	140	TYR	0	0.029	0.009	24.628	-0.002	-0.002	0.000	0.000	0.000	0.000
141	A	141	ALA	0	0.012	0.016	23.614	-0.003	-0.003	0.000	0.000	0.000	0.000
142	A	142	GLU	-1	-0.810	-0.893	18.969	0.046	0.046	0.000	0.000	0.000	0.000
143	A	143	ILE	0	-0.038	-0.019	23.800	-0.002	-0.002	0.000	0.000	0.000	0.000
144	A	144	ALA	0	0.018	0.016	27.178	-0.003	-0.003	0.000	0.000	0.000	0.000
145	A	145	GLU	-1	-0.808	-0.899	22.882	0.007	0.007	0.000	0.000	0.000	0.000
146	A	146	TYR	0	-0.071	-0.039	24.164	-0.003	-0.003	0.000	0.000	0.000	0.000
147	A	147	HIS	0	-0.048	-0.029	26.632	-0.004	-0.004	0.000	0.000	0.000	0.000
148	A	148	LYS	1	0.854	0.926	25.683	-0.009	-0.009	0.000	0.000	0.000	0.000
149	A	149	ASP	-1	-0.890	-0.936	30.438	0.007	0.007	0.000	0.000	0.000	0.000
150	A	150	LYS	1	0.875	0.915	30.700	-0.014	-0.014	0.000	0.000	0.000	0.000
151	A	151	LEU	0	0.008	0.014	32.258	-0.001	-0.001	0.000	0.000	0.000	0.000
152	A	152	ARG	1	0.852	0.919	30.790	-0.001	-0.001	0.000	0.000	0.000	0.000
153	A	153	ASP	-1	-0.930	-0.953	36.776	0.001	0.001	0.000	0.000	0.000	0.000
154	A	154	ASN	0	-0.046	-0.009	37.651	0.000	0.000	0.000	0.000	0.000	0.000
155	A	155	PRO	0	0.060	0.029	40.107	0.000	0.000	0.000	0.000	0.000	0.000
156	A	156	ILE	0	-0.013	0.015	42.707	-0.001	-0.001	0.000	0.000	0.000	0.000
157	A	157	LYS	1	0.842	0.905	42.127	-0.007	-0.007	0.000	0.000	0.000	0.000
158	A	158	ILE	0	0.062	0.030	41.997	0.000	0.000	0.000	0.000	0.000	0.000
159	A	159	TYR	0	0.000	-0.017	38.902	0.001	0.001	0.000	0.000	0.000	0.000
160	A	160	ARG	1	0.877	0.934	37.698	-0.006	-0.006	0.000	0.000	0.000	0.000
161	A	161	GLU	-1	-0.883	-0.926	37.447	0.008	0.008	0.000	0.000	0.000	0.000
162	A	162	TRP	0	0.045	0.020	33.577	-0.001	-0.001	0.000	0.000	0.000	0.000
163	A	163	GLY	0	0.046	0.022	33.926	0.001	0.001	0.000	0.000	0.000	0.000
164	A	164	LYS	1	0.870	0.923	32.539	-0.008	-0.008	0.000	0.000	0.000	0.000
165	A	165	VAL	0	0.022	0.034	32.288	-0.001	-0.001	0.000	0.000	0.000	0.000
166	A	166	TYR	0	0.043	0.019	28.445	0.000	0.000	0.000	0.000	0.000	0.000
167	A	167	LEU	0	-0.046	-0.022	27.202	0.001	0.001	0.000	0.000	0.000	0.000
168	A	168	SER	0	-0.021	0.000	28.481	-0.002	-0.002	0.000	0.000	0.000	0.000
169	A	169	ASN	0	-0.007	-0.026	26.578	0.001	0.001	0.000	0.000	0.000	0.000
170	A	170	GLU	-1	-0.844	-0.914	26.368	0.008	0.008	0.000	0.000	0.000	0.000
171	A	171	TYR	0	0.006	0.003	26.567	0.001	0.001	0.000	0.000	0.000	0.000
172	A	172	LEU	0	0.007	0.002	23.041	0.003	0.003	0.000	0.000	0.000	0.000
173	A	173	ASN	0	-0.031	-0.032	22.600	0.002	0.002	0.000	0.000	0.000	0.000
174	A	174	LEU	0	-0.027	0.011	23.307	0.000	0.000	0.000	0.000	0.000	0.000
175	A	175	VAL	0	0.020	0.010	20.379	0.002	0.002	0.000	0.000	0.000	0.000
176	A	176	GLY	0	-0.007	-0.005	19.027	0.002	0.002	0.000	0.000	0.000	0.000
177	A	177	ARG	1	0.806	0.878	19.014	-0.017	-0.017	0.000	0.000	0.000	0.000
178	A	178	LEU	0	0.034	0.019	20.762	-0.001	-0.001	0.000	0.000	0.000	0.000
179	A	179	ARG	1	0.849	0.920	13.055	-0.024	-0.024	0.000	0.000	0.000	0.000
180	A	180	LYS	1	0.980	0.992	16.195	-0.005	-0.005	0.000	0.000	0.000	0.000
181	A	181	ILE	0	0.010	0.012	17.155	-0.006	-0.006	0.000	0.000	0.000	0.000
182	A	182	ILE	0	0.005	0.010	16.196	0.001	0.001	0.000	0.000	0.000	0.000
183	A	183	ASP	-1	-0.757	-0.853	12.690	0.006	0.006	0.000	0.000	0.000	0.000
184	A	184	SER	0	-0.119	-0.044	13.355	-0.026	-0.026	0.000	0.000	0.000	0.000
185	A	185	SER	0	-0.017	-0.022	15.595	0.009	0.009	0.000	0.000	0.000	0.000
186	A	186	GLY	0	0.013	0.001	14.956	-0.013	-0.013	0.000	0.000	0.000	0.000
187	A	187	HIS	0	0.039	0.014	9.084	0.077	0.077	0.000	0.000	0.000	0.000
188	A	188	SER	0	-0.036	-0.011	13.132	0.064	0.064	0.000	0.000	0.000	0.000
189	A	189	GLY	0	0.055	0.020	15.630	-0.020	-0.020	0.000	0.000	0.000	0.000
190	A	190	TYR	0	0.040	-0.018	14.183	-0.017	-0.017	0.000	0.000	0.000	0.000
191	A	191	ASP	-1	-0.773	-0.889	16.305	0.321	0.321	0.000	0.000	0.000	0.000
192	A	192	ARG	1	0.752	0.890	18.628	-0.128	-0.128	0.000	0.000	0.000	0.000
193	A	193	LEU	0	0.066	0.034	17.128	-0.007	-0.007	0.000	0.000	0.000	0.000
194	A	194	ARG	1	0.862	0.924	16.099	-0.294	-0.294	0.000	0.000	0.000	0.000
195	A	195	ARG	1	0.899	0.939	18.945	-0.164	-0.164	0.000	0.000	0.000	0.000
196	A	196	ILE	0	0.007	0.033	22.615	-0.010	-0.010	0.000	0.000	0.000	0.000
197	A	197	PHE	0	0.088	0.041	19.640	-0.007	-0.007	0.000	0.000	0.000	0.000
198	A	198	ILE	0	-0.025	0.000	19.376	-0.010	-0.010	0.000	0.000	0.000	0.000
199	A	199	THR	0	-0.071	-0.045	23.015	-0.008	-0.008	0.000	0.000	0.000	0.000
200	A	200	GLY	0	0.067	0.034	25.882	-0.007	-0.007	0.000	0.000	0.000	0.000
201	A	201	SER	0	0.006	-0.009	23.248	-0.006	-0.006	0.000	0.000	0.000	0.000
202	A	202	LYS	1	0.900	0.940	25.596	-0.111	-0.111	0.000	0.000	0.000	0.000
203	A	203	PHE	0	0.004	0.008	28.273	-0.004	-0.004	0.000	0.000	0.000	0.000
204	A	204	GLU	-1	-0.712	-0.813	27.449	0.042	0.042	0.000	0.000	0.000	0.000
205	A	205	LEU	0	-0.045	-0.019	28.524	-0.004	-0.004	0.000	0.000	0.000	0.000
206	A	206	ALA	0	-0.022	-0.014	30.831	-0.004	-0.004	0.000	0.000	0.000	0.000
207	A	207	PHE	0	0.030	0.021	33.341	-0.003	-0.003	0.000	0.000	0.000	0.000
208	A	208	TRP	0	0.022	0.006	30.881	-0.005	-0.005	0.000	0.000	0.000	0.000
209	A	209	GLU	-1	-0.822	-0.881	35.037	0.036	0.036	0.000	0.000	0.000	0.000
210	A	210	MET	0	-0.055	0.010	36.814	-0.003	-0.003	0.000	0.000	0.000	0.000
211	A	211	ALA	0	0.049	0.028	38.215	-0.002	-0.002	0.000	0.000	0.000	0.000
212	A	212	TRP	0	-0.048	-0.017	38.639	-0.003	-0.003	0.000	0.000	0.000	0.000
213	A	213	ARG	1	0.829	0.885	39.256	-0.038	-0.038	0.000	0.000	0.000	0.000
214	A	214	GLY	0	0.009	0.034	42.952	-0.001	-0.001	0.000	0.000	0.000	0.000
215	A	215	GLY	0	-0.024	-0.013	42.574	0.000	0.000	0.000	0.000	0.000	0.000

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