FMO DATABASE

FMODB ID: 17YMZ

Calculation Name: 3FFS-D-Xray372

Preferred Name: Inosine-5'-monophosphate dehydrogenase, probable

Target Type: SINGLE PROTEIN

Ligand Name:

ligand 3-letter code:

PDB ID: 3FFS

Chain ID: D

ChEMBL ID: CHEMBL6145

UniProt ID: Q8T6T2

Base Structure: X-ray

Registration Date: 2023-06-22

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	301
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4089275.609687
FMO2-HF: Nuclear repulsion	3975723.797773
FMO2-HF: Total energy	-113551.811914
FMO2-MP2: Total energy	-113881.542026

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(D:3:THR)

Summations of interaction energy for fragment #1(D:3:THR)

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.
-16.9	-10.377	1.676	-3.698	-4.502	0.014

Interaction energy analysis for fragmet #1(D:3:THR)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.007 / 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	D	5	ASN	0	-0.077	-0.037	2.438	-8.786	-4.224	1.539	-2.625	-3.477	0.025
4	D	6	ILE	0	0.051	0.029	2.859	-7.082	-5.121	0.137	-1.073	-1.025	-0.011
5	D	7	GLY	0	0.042	0.015	5.436	-0.656	-0.656	0.000	0.000	0.000	0.000
6	D	8	LYS	1	0.836	0.927	7.276	0.595	0.595	0.000	0.000	0.000	0.000
7	D	9	GLY	0	0.017	0.007	10.765	-0.095	-0.095	0.000	0.000	0.000	0.000
8	D	10	LEU	0	-0.008	-0.010	13.266	0.108	0.108	0.000	0.000	0.000	0.000
9	D	11	THR	0	-0.007	-0.020	16.928	-0.016	-0.016	0.000	0.000	0.000	0.000
10	D	12	PHE	0	0.045	0.001	20.224	-0.014	-0.014	0.000	0.000	0.000	0.000
11	D	13	GLU	-1	-0.857	-0.904	23.451	-0.062	-0.062	0.000	0.000	0.000	0.000
12	D	14	ASP	-1	-0.849	-0.913	18.397	-0.122	-0.122	0.000	0.000	0.000	0.000
13	D	15	ILE	0	-0.035	0.008	20.494	-0.011	-0.011	0.000	0.000	0.000	0.000
14	D	16	LEU	0	-0.038	-0.022	23.125	0.022	0.022	0.000	0.000	0.000	0.000
15	D	17	LEU	0	0.006	-0.005	25.920	-0.019	-0.019	0.000	0.000	0.000	0.000
16	D	18	VAL	0	-0.037	-0.015	27.128	0.016	0.016	0.000	0.000	0.000	0.000
17	D	19	PRO	0	-0.022	-0.009	29.737	-0.003	-0.003	0.000	0.000	0.000	0.000
18	D	20	ASN	0	-0.020	-0.007	31.644	-0.007	-0.007	0.000	0.000	0.000	0.000
19	D	21	TYR	0	-0.041	-0.027	34.846	0.011	0.011	0.000	0.000	0.000	0.000
20	D	22	SER	0	-0.005	-0.003	38.257	-0.003	-0.003	0.000	0.000	0.000	0.000
21	D	23	GLU	-1	-0.911	-0.958	40.399	-0.123	-0.123	0.000	0.000	0.000	0.000
22	D	24	VAL	0	-0.003	0.015	40.290	0.006	0.006	0.000	0.000	0.000	0.000
23	D	25	LEU	0	-0.047	-0.026	42.491	0.001	0.001	0.000	0.000	0.000	0.000
24	D	26	PRO	0	0.015	-0.009	41.990	-0.002	-0.002	0.000	0.000	0.000	0.000
25	D	27	ARG	1	0.804	0.888	43.053	0.073	0.073	0.000	0.000	0.000	0.000
26	D	28	GLU	-1	-0.769	-0.899	45.055	-0.087	-0.087	0.000	0.000	0.000	0.000
27	D	29	VAL	0	-0.018	0.020	38.757	-0.002	-0.002	0.000	0.000	0.000	0.000
28	D	30	SER	0	-0.044	-0.012	40.492	0.003	0.003	0.000	0.000	0.000	0.000
29	D	31	LEU	0	0.000	-0.034	38.064	-0.006	-0.006	0.000	0.000	0.000	0.000
30	D	32	GLU	-1	-0.856	-0.913	38.511	-0.099	-0.099	0.000	0.000	0.000	0.000
31	D	33	THR	0	0.047	0.031	34.309	-0.009	-0.009	0.000	0.000	0.000	0.000
32	D	34	LYS	1	0.874	0.948	33.137	0.179	0.179	0.000	0.000	0.000	0.000
33	D	35	LEU	0	-0.015	0.005	34.024	-0.006	-0.006	0.000	0.000	0.000	0.000
34	D	36	THR	0	0.012	0.014	33.220	-0.007	-0.007	0.000	0.000	0.000	0.000
35	D	37	LYS	1	0.809	0.892	33.374	0.137	0.137	0.000	0.000	0.000	0.000
36	D	38	ASN	0	-0.028	-0.022	35.845	-0.003	-0.003	0.000	0.000	0.000	0.000
37	D	39	VAL	0	0.004	0.021	38.212	0.008	0.008	0.000	0.000	0.000	0.000
38	D	40	SER	0	-0.067	-0.033	37.861	-0.007	-0.007	0.000	0.000	0.000	0.000
39	D	41	LEU	0	-0.011	-0.009	36.579	0.008	0.008	0.000	0.000	0.000	0.000
40	D	42	LYS	1	0.916	0.961	39.728	0.077	0.077	0.000	0.000	0.000	0.000
41	D	43	ILE	0	-0.019	-0.002	39.768	-0.002	-0.002	0.000	0.000	0.000	0.000
42	D	44	PRO	0	0.004	0.006	34.428	0.002	0.002	0.000	0.000	0.000	0.000
43	D	45	LEU	0	-0.035	-0.024	34.591	-0.005	-0.005	0.000	0.000	0.000	0.000
44	D	46	ILE	0	0.007	0.006	32.965	0.005	0.005	0.000	0.000	0.000	0.000
45	D	47	SER	0	0.059	0.007	35.455	0.001	0.001	0.000	0.000	0.000	0.000
46	D	48	SER	0	0.002	0.000	32.540	0.000	0.000	0.000	0.000	0.000	0.000
47	D	49	ALA	0	0.039	0.058	34.341	0.005	0.005	0.000	0.000	0.000	0.000
48	D	50	MET	0	-0.041	-0.036	32.185	0.004	0.004	0.000	0.000	0.000	0.000
49	D	51	ASP	-1	-0.822	-0.920	36.676	-0.003	-0.003	0.000	0.000	0.000	0.000
50	D	52	THR	0	-0.063	-0.032	37.597	0.002	0.002	0.000	0.000	0.000	0.000
51	D	53	VAL	0	-0.096	-0.037	36.924	0.000	0.000	0.000	0.000	0.000	0.000
52	D	54	THR	0	-0.006	-0.047	38.470	-0.001	-0.001	0.000	0.000	0.000	0.000
53	D	55	GLU	-1	-0.796	-0.892	41.383	-0.016	-0.016	0.000	0.000	0.000	0.000
54	D	56	HIS	0	-0.023	-0.015	44.728	-0.004	-0.004	0.000	0.000	0.000	0.000
55	D	57	LEU	0	-0.005	-0.015	47.567	-0.004	-0.004	0.000	0.000	0.000	0.000
56	D	58	MET	0	0.031	0.038	42.115	-0.004	-0.004	0.000	0.000	0.000	0.000
57	D	59	ALA	0	0.026	-0.005	43.792	-0.004	-0.004	0.000	0.000	0.000	0.000
58	D	60	VAL	0	0.010	0.015	44.765	-0.003	-0.003	0.000	0.000	0.000	0.000
59	D	61	GLY	0	0.024	-0.013	46.554	-0.004	-0.004	0.000	0.000	0.000	0.000
60	D	62	MET	0	-0.034	-0.011	40.685	-0.005	-0.005	0.000	0.000	0.000	0.000
61	D	63	ALA	0	0.021	0.033	43.310	-0.005	-0.005	0.000	0.000	0.000	0.000
62	D	64	ARG	1	0.880	0.945	45.152	0.043	0.043	0.000	0.000	0.000	0.000
63	D	65	LEU	0	-0.058	-0.031	45.108	0.000	0.000	0.000	0.000	0.000	0.000
64	D	66	GLY	0	0.000	-0.005	43.390	-0.003	-0.003	0.000	0.000	0.000	0.000
65	D	67	GLY	0	0.028	0.025	40.175	-0.006	-0.006	0.000	0.000	0.000	0.000
66	D	68	ILE	0	0.038	0.023	38.035	0.004	0.004	0.000	0.000	0.000	0.000
67	D	69	GLY	0	0.021	-0.012	39.639	0.000	0.000	0.000	0.000	0.000	0.000
68	D	70	ILE	0	-0.081	-0.020	35.701	0.000	0.000	0.000	0.000	0.000	0.000
69	D	71	ILE	0	0.045	0.033	38.643	0.002	0.002	0.000	0.000	0.000	0.000
70	D	72	HIS	0	0.014	-0.006	38.109	-0.005	-0.005	0.000	0.000	0.000	0.000
71	D	73	LYS	1	0.936	0.955	34.454	0.017	0.017	0.000	0.000	0.000	0.000
72	D	74	ASN	0	-0.078	-0.043	38.427	0.002	0.002	0.000	0.000	0.000	0.000
73	D	75	MET	0	0.034	0.020	41.188	0.001	0.001	0.000	0.000	0.000	0.000
74	D	76	ASP	-1	-0.873	-0.907	44.411	-0.009	-0.009	0.000	0.000	0.000	0.000
75	D	77	MET	0	0.030	0.000	45.462	-0.003	-0.003	0.000	0.000	0.000	0.000
76	D	78	GLU	-1	-0.868	-0.944	46.913	-0.018	-0.018	0.000	0.000	0.000	0.000
77	D	79	SER	0	-0.040	-0.033	47.767	-0.001	-0.001	0.000	0.000	0.000	0.000
78	D	80	GLN	0	0.096	0.038	40.764	0.000	0.000	0.000	0.000	0.000	0.000
79	D	81	VAL	0	-0.073	-0.026	45.873	-0.004	-0.004	0.000	0.000	0.000	0.000
80	D	82	ASN	0	-0.020	-0.006	48.344	-0.003	-0.003	0.000	0.000	0.000	0.000
81	D	83	GLU	-1	-0.773	-0.894	45.241	-0.026	-0.026	0.000	0.000	0.000	0.000
82	D	84	VAL	0	0.011	-0.013	44.427	-0.002	-0.002	0.000	0.000	0.000	0.000
83	D	85	LEU	0	-0.014	-0.009	47.289	-0.002	-0.002	0.000	0.000	0.000	0.000
84	D	86	LYS	1	0.837	0.915	50.625	0.025	0.025	0.000	0.000	0.000	0.000
85	D	87	VAL	0	-0.013	0.007	46.796	0.000	0.000	0.000	0.000	0.000	0.000
86	D	88	LYS	1	0.752	0.863	46.093	0.058	0.058	0.000	0.000	0.000	0.000
87	D	89	ASN	0	-0.039	-0.029	50.727	-0.003	-0.003	0.000	0.000	0.000	0.000
88	D	90	TRP	0	0.058	0.025	51.411	0.002	0.002	0.000	0.000	0.000	0.000
89	D	91	ILE	0	-0.022	0.006	56.184	0.000	0.000	0.000	0.000	0.000	0.000
90	D	123	ALA	0	0.013	-0.005	57.023	0.000	0.000	0.000	0.000	0.000	0.000
91	D	124	TYR	0	-0.086	-0.057	52.199	-0.001	-0.001	0.000	0.000	0.000	0.000
92	D	125	SER	0	-0.018	-0.016	51.634	-0.002	-0.002	0.000	0.000	0.000	0.000
93	D	126	ASN	0	-0.023	-0.018	45.462	-0.002	-0.002	0.000	0.000	0.000	0.000
94	D	127	GLU	-1	-0.801	-0.889	48.535	-0.053	-0.053	0.000	0.000	0.000	0.000
95	D	128	ASN	0	-0.086	-0.034	42.130	-0.001	-0.001	0.000	0.000	0.000	0.000
96	D	129	LEU	0	0.036	0.014	46.324	0.003	0.003	0.000	0.000	0.000	0.000
97	D	130	ASP	-1	-0.833	-0.912	46.601	-0.069	-0.069	0.000	0.000	0.000	0.000
98	D	131	ASN	0	-0.048	-0.023	47.897	0.001	0.001	0.000	0.000	0.000	0.000
99	D	132	LYS	1	0.899	0.949	49.454	0.056	0.056	0.000	0.000	0.000	0.000
100	D	133	GLY	0	0.001	-0.012	51.672	0.003	0.003	0.000	0.000	0.000	0.000
101	D	134	ARG	1	0.850	0.930	50.307	0.054	0.054	0.000	0.000	0.000	0.000
102	D	135	LEU	0	0.059	0.045	48.174	0.000	0.000	0.000	0.000	0.000	0.000
103	D	136	ARG	1	0.886	0.952	43.207	0.081	0.081	0.000	0.000	0.000	0.000
104	D	137	VAL	0	-0.032	-0.014	43.047	0.002	0.002	0.000	0.000	0.000	0.000
105	D	138	GLY	0	0.045	0.000	39.634	-0.006	-0.006	0.000	0.000	0.000	0.000
106	D	139	ALA	0	0.005	0.010	39.027	0.006	0.006	0.000	0.000	0.000	0.000
107	D	140	ALA	0	0.019	0.026	35.473	-0.007	-0.007	0.000	0.000	0.000	0.000
108	D	141	ILE	0	0.013	-0.003	35.327	0.007	0.007	0.000	0.000	0.000	0.000
109	D	142	GLY	0	-0.067	-0.039	34.096	-0.002	-0.002	0.000	0.000	0.000	0.000
110	D	143	VAL	0	-0.053	-0.027	31.096	0.002	0.002	0.000	0.000	0.000	0.000
111	D	144	ASN	0	0.033	0.037	32.296	-0.002	-0.002	0.000	0.000	0.000	0.000
112	D	145	GLU	-1	-0.707	-0.841	35.105	-0.018	-0.018	0.000	0.000	0.000	0.000
113	D	146	ILE	0	-0.003	-0.022	37.465	-0.006	-0.006	0.000	0.000	0.000	0.000
114	D	147	GLU	-1	-0.813	-0.887	40.047	-0.032	-0.032	0.000	0.000	0.000	0.000
115	D	148	ARG	1	0.821	0.871	38.902	0.020	0.020	0.000	0.000	0.000	0.000
116	D	149	ALA	0	-0.012	-0.001	39.173	-0.003	-0.003	0.000	0.000	0.000	0.000
117	D	150	LYS	1	0.823	0.902	41.190	0.028	0.028	0.000	0.000	0.000	0.000
118	D	151	LEU	0	0.015	-0.002	44.524	-0.002	-0.002	0.000	0.000	0.000	0.000
119	D	152	LEU	0	-0.018	0.004	41.177	0.000	0.000	0.000	0.000	0.000	0.000
120	D	153	VAL	0	-0.022	-0.019	41.923	-0.002	-0.002	0.000	0.000	0.000	0.000
121	D	154	GLU	-1	-0.936	-0.971	44.701	-0.040	-0.040	0.000	0.000	0.000	0.000
122	D	155	ALA	0	-0.051	-0.006	47.964	0.001	0.001	0.000	0.000	0.000	0.000
123	D	156	GLY	0	-0.013	-0.001	47.640	0.000	0.000	0.000	0.000	0.000	0.000
124	D	157	VAL	0	-0.027	0.006	41.761	0.000	0.000	0.000	0.000	0.000	0.000
125	D	158	ASP	-1	-0.817	-0.903	42.225	-0.070	-0.070	0.000	0.000	0.000	0.000
126	D	159	VAL	0	-0.009	-0.004	36.034	-0.006	-0.006	0.000	0.000	0.000	0.000
127	D	160	ILE	0	-0.002	-0.004	37.061	0.007	0.007	0.000	0.000	0.000	0.000
128	D	161	VAL	0	0.002	-0.010	31.623	-0.008	-0.008	0.000	0.000	0.000	0.000
129	D	162	LEU	0	-0.022	-0.022	30.352	0.011	0.011	0.000	0.000	0.000	0.000
130	D	163	ASP	-1	-0.865	-0.941	29.751	-0.074	-0.074	0.000	0.000	0.000	0.000
131	D	164	SER	0	-0.007	-0.016	26.737	0.016	0.016	0.000	0.000	0.000	0.000
132	D	165	ALA	0	-0.008	-0.004	25.636	-0.012	-0.012	0.000	0.000	0.000	0.000
133	D	166	HIS	0	0.003	-0.001	18.557	0.001	0.001	0.000	0.000	0.000	0.000
134	D	167	GLY	0	0.036	0.016	23.307	0.010	0.010	0.000	0.000	0.000	0.000
135	D	168	HIS	0	0.003	0.007	17.225	0.012	0.012	0.000	0.000	0.000	0.000
136	D	169	SER	0	-0.011	-0.008	21.024	0.021	0.021	0.000	0.000	0.000	0.000
137	D	170	LEU	0	0.049	0.015	23.448	-0.013	-0.013	0.000	0.000	0.000	0.000
138	D	171	ASN	0	0.004	-0.025	26.160	-0.004	-0.004	0.000	0.000	0.000	0.000
139	D	172	ILE	0	-0.002	0.019	26.406	0.004	0.004	0.000	0.000	0.000	0.000
140	D	173	ILE	0	0.007	0.019	23.616	-0.001	-0.001	0.000	0.000	0.000	0.000
141	D	174	ARG	1	0.832	0.903	27.552	0.036	0.036	0.000	0.000	0.000	0.000
142	D	175	THR	0	0.010	-0.006	30.947	0.003	0.003	0.000	0.000	0.000	0.000
143	D	176	LEU	0	0.047	0.036	28.564	0.002	0.002	0.000	0.000	0.000	0.000
144	D	177	LYS	1	1.011	1.000	29.485	0.121	0.121	0.000	0.000	0.000	0.000
145	D	178	GLU	-1	-0.940	-0.959	34.476	-0.043	-0.043	0.000	0.000	0.000	0.000
146	D	179	ILE	0	-0.002	0.005	35.272	0.007	0.007	0.000	0.000	0.000	0.000
147	D	180	LYS	1	0.885	0.944	34.924	0.116	0.116	0.000	0.000	0.000	0.000
148	D	181	SER	0	-0.077	-0.042	37.387	0.003	0.003	0.000	0.000	0.000	0.000
149	D	182	LYS	1	0.944	0.964	40.019	0.054	0.054	0.000	0.000	0.000	0.000
150	D	183	MET	0	0.035	0.034	40.498	0.003	0.003	0.000	0.000	0.000	0.000
151	D	184	ASN	0	-0.088	-0.030	40.287	0.001	0.001	0.000	0.000	0.000	0.000
152	D	185	ILE	0	0.027	0.008	38.614	-0.006	-0.006	0.000	0.000	0.000	0.000
153	D	186	ASP	-1	-0.794	-0.914	36.362	-0.126	-0.126	0.000	0.000	0.000	0.000
154	D	187	VAL	0	0.001	-0.002	32.072	0.007	0.007	0.000	0.000	0.000	0.000
155	D	188	ILE	0	0.007	0.027	29.770	-0.012	-0.012	0.000	0.000	0.000	0.000
156	D	189	VAL	0	-0.003	-0.004	27.152	0.016	0.016	0.000	0.000	0.000	0.000
157	D	190	GLY	0	0.007	0.000	27.716	-0.008	-0.008	0.000	0.000	0.000	0.000
158	D	191	ASN	0	-0.030	-0.013	23.806	-0.015	-0.015	0.000	0.000	0.000	0.000
159	D	192	VAL	0	-0.007	0.011	20.037	0.009	0.009	0.000	0.000	0.000	0.000
160	D	193	VAL	0	0.010	-0.017	16.113	0.011	0.011	0.000	0.000	0.000	0.000
161	D	194	THR	0	0.034	0.016	13.665	-0.045	-0.045	0.000	0.000	0.000	0.000
162	D	195	GLU	-1	-0.741	-0.866	12.949	-0.975	-0.975	0.000	0.000	0.000	0.000
163	D	196	GLU	-1	-0.940	-0.990	12.398	-0.835	-0.835	0.000	0.000	0.000	0.000
164	D	197	ALA	0	-0.031	-0.017	16.498	0.062	0.062	0.000	0.000	0.000	0.000
165	D	198	THR	0	-0.009	-0.017	18.928	0.037	0.037	0.000	0.000	0.000	0.000
166	D	199	LYS	1	0.838	0.917	15.830	0.693	0.693	0.000	0.000	0.000	0.000
167	D	200	GLU	-1	-0.858	-0.921	20.336	-0.216	-0.216	0.000	0.000	0.000	0.000
168	D	201	LEU	0	-0.049	-0.022	22.207	0.038	0.038	0.000	0.000	0.000	0.000
169	D	202	ILE	0	-0.037	-0.033	24.477	0.024	0.024	0.000	0.000	0.000	0.000
170	D	203	GLU	-1	-0.899	-0.934	23.415	-0.290	-0.290	0.000	0.000	0.000	0.000
171	D	204	ASN	0	-0.094	-0.042	26.435	0.008	0.008	0.000	0.000	0.000	0.000
172	D	205	GLY	0	-0.038	-0.021	29.409	0.017	0.017	0.000	0.000	0.000	0.000
173	D	206	ALA	0	-0.011	0.012	27.316	0.012	0.012	0.000	0.000	0.000	0.000
174	D	207	ASP	-1	-0.822	-0.918	29.369	-0.157	-0.157	0.000	0.000	0.000	0.000
175	D	208	GLY	0	0.022	-0.004	29.551	0.010	0.010	0.000	0.000	0.000	0.000
176	D	209	ILE	0	-0.023	-0.020	23.374	0.003	0.003	0.000	0.000	0.000	0.000
177	D	210	LYS	1	0.886	0.974	26.568	0.088	0.088	0.000	0.000	0.000	0.000
178	D	211	VAL	0	0.002	0.004	21.633	-0.008	-0.008	0.000	0.000	0.000	0.000
179	D	212	GLY	0	0.042	0.017	21.942	0.014	0.014	0.000	0.000	0.000	0.000
180	D	213	ILE	0	-0.030	0.003	19.099	0.020	0.020	0.000	0.000	0.000	0.000
181	D	223	ILE	0	0.003	-0.007	20.803	-0.006	-0.006	0.000	0.000	0.000	0.000
182	D	224	VAL	0	0.009	0.001	22.611	0.021	0.021	0.000	0.000	0.000	0.000
183	D	225	ALA	0	0.016	0.004	21.109	0.022	0.022	0.000	0.000	0.000	0.000
184	D	226	GLY	0	-0.026	-0.007	18.351	0.036	0.036	0.000	0.000	0.000	0.000
185	D	227	VAL	0	-0.019	-0.011	16.030	0.037	0.037	0.000	0.000	0.000	0.000
186	D	228	GLY	0	0.027	0.007	15.860	-0.007	-0.007	0.000	0.000	0.000	0.000
187	D	229	VAL	0	-0.041	-0.018	13.650	-0.011	-0.011	0.000	0.000	0.000	0.000
188	D	230	PRO	0	-0.033	-0.006	14.479	0.021	0.021	0.000	0.000	0.000	0.000
189	D	231	GLN	0	0.059	0.016	17.506	-0.068	-0.068	0.000	0.000	0.000	0.000
190	D	232	ILE	0	-0.001	0.011	19.126	-0.014	-0.014	0.000	0.000	0.000	0.000
191	D	233	THR	0	0.053	0.032	13.260	0.004	0.004	0.000	0.000	0.000	0.000
192	D	234	ALA	0	0.005	0.023	16.006	-0.079	-0.079	0.000	0.000	0.000	0.000
193	D	235	ILE	0	0.023	0.013	17.858	-0.038	-0.038	0.000	0.000	0.000	0.000
194	D	236	GLU	-1	-0.824	-0.881	16.955	-0.548	-0.548	0.000	0.000	0.000	0.000
195	D	237	LYS	1	0.880	0.944	11.184	1.162	1.162	0.000	0.000	0.000	0.000
196	D	238	CYS	0	-0.058	-0.025	16.739	-0.011	-0.011	0.000	0.000	0.000	0.000
197	D	239	SER	0	0.077	0.027	19.584	0.034	0.034	0.000	0.000	0.000	0.000
198	D	240	SER	0	-0.106	-0.042	17.688	0.000	0.000	0.000	0.000	0.000	0.000
199	D	241	VAL	0	-0.020	-0.019	18.184	-0.016	-0.016	0.000	0.000	0.000	0.000
200	D	242	ALA	0	-0.031	-0.013	21.061	0.028	0.028	0.000	0.000	0.000	0.000
201	D	243	SER	0	0.092	0.053	23.903	0.042	0.042	0.000	0.000	0.000	0.000
202	D	244	LYS	1	0.860	0.967	25.247	0.271	0.271	0.000	0.000	0.000	0.000
203	D	245	PHE	0	-0.012	-0.046	23.998	0.032	0.032	0.000	0.000	0.000	0.000
204	D	246	GLY	0	0.002	0.009	28.447	-0.005	-0.005	0.000	0.000	0.000	0.000
205	D	247	ILE	0	-0.057	-0.036	27.230	0.022	0.022	0.000	0.000	0.000	0.000
206	D	248	PRO	0	0.017	0.026	27.652	-0.017	-0.017	0.000	0.000	0.000	0.000
207	D	249	ILE	0	0.024	0.004	23.075	-0.004	-0.004	0.000	0.000	0.000	0.000
208	D	250	ILE	0	-0.008	0.001	27.311	0.011	0.011	0.000	0.000	0.000	0.000
209	D	251	ALA	0	0.029	0.009	26.081	-0.005	-0.005	0.000	0.000	0.000	0.000
210	D	252	ASP	-1	-0.822	-0.929	26.467	-0.069	-0.069	0.000	0.000	0.000	0.000
211	D	253	GLY	0	-0.004	0.012	26.117	-0.004	-0.004	0.000	0.000	0.000	0.000
212	D	254	GLY	0	-0.006	-0.012	26.005	-0.010	-0.010	0.000	0.000	0.000	0.000
213	D	255	ILE	0	-0.040	-0.016	27.238	-0.001	-0.001	0.000	0.000	0.000	0.000
214	D	256	ARG	1	0.751	0.866	27.470	0.070	0.070	0.000	0.000	0.000	0.000
215	D	257	TYR	0	0.055	0.006	31.126	0.006	0.006	0.000	0.000	0.000	0.000
216	D	258	SER	0	0.038	0.014	32.521	-0.007	-0.007	0.000	0.000	0.000	0.000
217	D	259	GLY	0	-0.010	-0.003	32.168	-0.008	-0.008	0.000	0.000	0.000	0.000
218	D	260	ASP	-1	-0.816	-0.917	28.163	-0.105	-0.105	0.000	0.000	0.000	0.000
219	D	261	ILE	0	-0.005	-0.020	28.391	-0.016	-0.016	0.000	0.000	0.000	0.000
220	D	262	GLY	0	0.001	0.009	30.459	-0.009	-0.009	0.000	0.000	0.000	0.000
221	D	263	LYS	1	0.911	0.948	25.474	0.123	0.123	0.000	0.000	0.000	0.000
222	D	264	ALA	0	0.000	0.010	25.573	-0.022	-0.022	0.000	0.000	0.000	0.000
223	D	265	LEU	0	0.000	-0.015	26.209	-0.019	-0.019	0.000	0.000	0.000	0.000
224	D	266	ALA	0	-0.043	-0.021	27.075	-0.012	-0.012	0.000	0.000	0.000	0.000
225	D	267	VAL	0	-0.017	0.007	21.441	-0.016	-0.016	0.000	0.000	0.000	0.000
226	D	268	GLY	0	0.000	0.002	23.488	-0.037	-0.037	0.000	0.000	0.000	0.000
227	D	269	ALA	0	-0.060	-0.011	25.239	0.013	0.013	0.000	0.000	0.000	0.000
228	D	270	SER	0	-0.016	-0.012	27.252	0.003	0.003	0.000	0.000	0.000	0.000
229	D	271	SER	0	-0.003	-0.009	30.243	0.016	0.016	0.000	0.000	0.000	0.000
230	D	272	VAL	0	-0.007	-0.013	29.250	-0.012	-0.012	0.000	0.000	0.000	0.000
231	D	273	MET	0	-0.086	-0.010	30.391	0.009	0.009	0.000	0.000	0.000	0.000
232	D	274	ILE	0	0.001	-0.001	31.463	0.002	0.002	0.000	0.000	0.000	0.000
233	D	275	GLY	0	0.062	0.017	33.157	0.004	0.004	0.000	0.000	0.000	0.000
234	D	276	SER	0	0.014	-0.002	32.841	0.002	0.002	0.000	0.000	0.000	0.000
235	D	277	ILE	0	0.019	0.013	34.257	0.007	0.007	0.000	0.000	0.000	0.000
236	D	278	LEU	0	0.019	-0.004	36.437	0.001	0.001	0.000	0.000	0.000	0.000
237	D	279	ALA	0	-0.073	-0.039	37.498	0.003	0.003	0.000	0.000	0.000	0.000
238	D	280	GLY	0	0.068	0.045	39.394	0.001	0.001	0.000	0.000	0.000	0.000
239	D	281	THR	0	-0.051	-0.022	42.548	0.001	0.001	0.000	0.000	0.000	0.000
240	D	282	GLU	-1	-0.845	-0.925	44.785	-0.013	-0.013	0.000	0.000	0.000	0.000
241	D	283	GLU	-1	-0.846	-0.932	46.501	-0.029	-0.029	0.000	0.000	0.000	0.000
242	D	284	SER	0	-0.052	-0.016	43.411	-0.001	-0.001	0.000	0.000	0.000	0.000
243	D	285	PRO	0	0.000	-0.004	43.211	0.002	0.002	0.000	0.000	0.000	0.000
244	D	286	GLY	0	-0.018	0.012	45.696	0.002	0.002	0.000	0.000	0.000	0.000
245	D	287	GLU	-1	-0.872	-0.955	47.314	-0.004	-0.004	0.000	0.000	0.000	0.000
246	D	288	LYS	1	0.823	0.891	50.160	0.009	0.009	0.000	0.000	0.000	0.000
247	D	289	GLU	-1	-0.927	-0.963	48.224	0.016	0.016	0.000	0.000	0.000	0.000
248	D	290	LEU	0	0.004	-0.013	51.645	-0.001	-0.001	0.000	0.000	0.000	0.000
249	D	291	ILE	0	-0.078	-0.044	51.097	0.000	0.000	0.000	0.000	0.000	0.000
250	D	292	GLY	0	0.061	0.022	52.402	0.001	0.001	0.000	0.000	0.000	0.000
251	D	293	ASP	-1	-0.922	-0.955	50.436	0.017	0.017	0.000	0.000	0.000	0.000
252	D	294	THR	0	-0.023	0.005	47.203	-0.003	-0.003	0.000	0.000	0.000	0.000
253	D	295	VAL	0	0.008	0.008	48.896	0.000	0.000	0.000	0.000	0.000	0.000
254	D	296	TYR	0	-0.021	-0.017	43.881	-0.001	-0.001	0.000	0.000	0.000	0.000
255	D	297	LYS	1	0.785	0.907	45.230	0.011	0.011	0.000	0.000	0.000	0.000
256	D	298	TYR	0	0.026	0.036	45.607	0.001	0.001	0.000	0.000	0.000	0.000
257	D	334	ARG	1	1.004	1.003	39.526	-0.028	-0.028	0.000	0.000	0.000	0.000
258	D	335	VAL	0	-0.024	-0.013	39.945	0.003	0.003	0.000	0.000	0.000	0.000
259	D	336	LYS	1	0.843	0.943	41.907	-0.001	-0.001	0.000	0.000	0.000	0.000
260	D	337	TYR	0	0.017	0.007	43.347	-0.003	-0.003	0.000	0.000	0.000	0.000
261	D	338	LYS	1	0.835	0.900	37.840	0.018	0.018	0.000	0.000	0.000	0.000
262	D	339	GLY	0	0.043	0.028	44.394	-0.004	-0.004	0.000	0.000	0.000	0.000
263	D	340	GLU	-1	-0.875	-0.936	47.351	-0.024	-0.024	0.000	0.000	0.000	0.000
264	D	341	MET	0	-0.023	0.002	43.373	-0.003	-0.003	0.000	0.000	0.000	0.000
265	D	342	GLU	-1	-0.809	-0.908	44.332	-0.047	-0.047	0.000	0.000	0.000	0.000
266	D	343	GLY	0	0.014	0.008	45.277	-0.004	-0.004	0.000	0.000	0.000	0.000
267	D	344	VAL	0	0.019	0.008	39.896	-0.003	-0.003	0.000	0.000	0.000	0.000
268	D	345	VAL	0	0.045	0.013	40.676	-0.005	-0.005	0.000	0.000	0.000	0.000
269	D	346	TYR	0	-0.009	0.004	41.633	-0.006	-0.006	0.000	0.000	0.000	0.000
270	D	347	GLN	0	-0.040	-0.031	38.433	-0.004	-0.004	0.000	0.000	0.000	0.000
271	D	348	LEU	0	-0.010	-0.004	35.293	-0.004	-0.004	0.000	0.000	0.000	0.000
272	D	349	VAL	0	0.032	0.023	37.714	-0.009	-0.009	0.000	0.000	0.000	0.000
273	D	350	GLY	0	-0.018	-0.006	39.800	-0.005	-0.005	0.000	0.000	0.000	0.000
274	D	351	GLY	0	-0.024	-0.021	37.431	-0.002	-0.002	0.000	0.000	0.000	0.000
275	D	352	LEU	0	0.033	0.006	33.731	-0.005	-0.005	0.000	0.000	0.000	0.000
276	D	353	ARG	1	0.893	0.953	36.576	0.081	0.081	0.000	0.000	0.000	0.000
277	D	354	SER	0	-0.023	-0.017	38.558	-0.002	-0.002	0.000	0.000	0.000	0.000
278	D	355	CYS	0	-0.043	-0.012	32.890	-0.004	-0.004	0.000	0.000	0.000	0.000
279	D	356	MET	0	-0.008	0.010	34.843	-0.007	-0.007	0.000	0.000	0.000	0.000
280	D	357	GLY	0	0.030	0.025	36.249	-0.003	-0.003	0.000	0.000	0.000	0.000
281	D	358	TYR	0	-0.038	-0.016	35.442	-0.003	-0.003	0.000	0.000	0.000	0.000
282	D	359	LEU	0	0.064	0.020	29.959	-0.001	-0.001	0.000	0.000	0.000	0.000
283	D	360	GLY	0	-0.016	0.014	34.561	-0.009	-0.009	0.000	0.000	0.000	0.000
284	D	361	SER	0	-0.053	-0.018	33.890	-0.011	-0.011	0.000	0.000	0.000	0.000
285	D	362	ALA	0	0.046	0.020	36.220	0.007	0.007	0.000	0.000	0.000	0.000
286	D	363	SER	0	0.040	0.003	37.286	0.006	0.006	0.000	0.000	0.000	0.000
287	D	364	ILE	0	0.085	0.039	32.084	-0.008	-0.008	0.000	0.000	0.000	0.000
288	D	365	GLU	-1	-0.904	-0.952	32.404	-0.172	-0.172	0.000	0.000	0.000	0.000
289	D	366	GLU	-1	-0.997	-1.001	32.505	-0.177	-0.177	0.000	0.000	0.000	0.000
290	D	367	LEU	0	0.039	0.026	30.409	-0.006	-0.006	0.000	0.000	0.000	0.000
291	D	368	TRP	0	-0.005	0.021	27.685	-0.014	-0.014	0.000	0.000	0.000	0.000
292	D	369	LYS	1	0.804	0.902	27.740	0.178	0.178	0.000	0.000	0.000	0.000
293	D	370	LYS	1	0.875	0.935	29.523	0.154	0.154	0.000	0.000	0.000	0.000
294	D	371	SER	0	0.009	-0.005	26.536	0.008	0.008	0.000	0.000	0.000	0.000
295	D	372	SER	0	0.006	0.016	25.435	0.002	0.002	0.000	0.000	0.000	0.000
296	D	373	TYR	0	-0.070	-0.073	18.982	0.038	0.038	0.000	0.000	0.000	0.000
297	D	374	VAL	0	0.011	0.018	23.106	-0.023	-0.023	0.000	0.000	0.000	0.000
298	D	375	GLU	-1	-0.826	-0.922	16.777	-0.325	-0.325	0.000	0.000	0.000	0.000
299	D	376	ILE	0	-0.021	-0.015	21.445	0.018	0.018	0.000	0.000	0.000	0.000
300	D	377	THR	0	-0.026	-0.020	20.845	0.017	0.017	0.000	0.000	0.000	0.000
301	D	378	THR	0	-0.034	-0.006	22.335	0.023	0.023	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(D:3:THR)