FMO DATABASE

FMODB ID: N98KQ

Calculation Name: 3FFS-C-Xray372

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

Target Type: SINGLE PROTEIN

Ligand Name:

ligand 3-letter code:

PDB ID: 3FFS

Chain ID: C

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	299
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4056112.721714
FMO2-HF: Nuclear repulsion	3943357.266764
FMO2-HF: Total energy	-112755.45495
FMO2-MP2: Total energy	-113082.77691

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(C:3:THR)

Summations of interaction energy for fragment #1(C: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.
-3.087	-0.808	-0.01	-1.059	-1.211	-0.001

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.040 / q_NPA : 0.005

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	C	5	ASN	0	0.006	0.012	3.882	-0.585	1.338	-0.011	-0.868	-1.044	0.000
4	C	6	ILE	0	0.024	0.004	3.583	-3.165	-2.809	0.001	-0.191	-0.167	-0.001
5	C	7	GLY	0	0.015	0.023	5.778	0.591	0.591	0.000	0.000	0.000	0.000
6	C	8	LYS	1	0.858	0.922	8.260	0.706	0.706	0.000	0.000	0.000	0.000
7	C	9	GLY	0	0.016	0.011	11.818	0.058	0.058	0.000	0.000	0.000	0.000
8	C	10	LEU	0	-0.005	-0.009	13.976	0.017	0.017	0.000	0.000	0.000	0.000
9	C	11	THR	0	-0.031	-0.022	17.654	0.054	0.054	0.000	0.000	0.000	0.000
10	C	12	PHE	0	0.081	0.011	21.064	-0.013	-0.013	0.000	0.000	0.000	0.000
11	C	13	GLU	-1	-0.875	-0.945	24.488	-0.147	-0.147	0.000	0.000	0.000	0.000
12	C	14	ASP	-1	-0.896	-0.932	20.024	-0.335	-0.335	0.000	0.000	0.000	0.000
13	C	15	ILE	0	-0.015	0.008	21.221	-0.014	-0.014	0.000	0.000	0.000	0.000
14	C	16	LEU	0	-0.026	-0.013	23.920	0.027	0.027	0.000	0.000	0.000	0.000
15	C	17	LEU	0	-0.012	-0.016	26.534	-0.012	-0.012	0.000	0.000	0.000	0.000
16	C	18	VAL	0	-0.014	-0.018	27.359	0.003	0.003	0.000	0.000	0.000	0.000
17	C	19	PRO	0	-0.061	-0.024	29.831	0.005	0.005	0.000	0.000	0.000	0.000
18	C	20	ASN	0	-0.036	-0.005	31.073	-0.011	-0.011	0.000	0.000	0.000	0.000
19	C	21	TYR	0	-0.040	-0.027	34.366	0.003	0.003	0.000	0.000	0.000	0.000
20	C	22	SER	0	-0.050	-0.039	37.574	0.003	0.003	0.000	0.000	0.000	0.000
21	C	23	GLU	-1	-0.907	-0.950	39.742	-0.062	-0.062	0.000	0.000	0.000	0.000
22	C	24	VAL	0	-0.033	0.000	39.857	0.005	0.005	0.000	0.000	0.000	0.000
23	C	25	LEU	0	0.051	0.023	42.610	-0.003	-0.003	0.000	0.000	0.000	0.000
24	C	26	PRO	0	0.029	0.015	42.266	-0.001	-0.001	0.000	0.000	0.000	0.000
25	C	27	ARG	1	0.860	0.916	43.354	0.043	0.043	0.000	0.000	0.000	0.000
26	C	28	GLU	-1	-0.937	-0.967	44.654	-0.042	-0.042	0.000	0.000	0.000	0.000
27	C	29	VAL	0	0.017	0.023	39.745	0.000	0.000	0.000	0.000	0.000	0.000
28	C	30	SER	0	-0.030	-0.018	40.641	0.004	0.004	0.000	0.000	0.000	0.000
29	C	31	LEU	0	-0.050	-0.041	38.656	-0.002	-0.002	0.000	0.000	0.000	0.000
30	C	32	GLU	-1	-0.913	-0.963	38.048	-0.023	-0.023	0.000	0.000	0.000	0.000
31	C	33	THR	0	-0.003	0.018	33.986	-0.003	-0.003	0.000	0.000	0.000	0.000
32	C	34	LYS	1	0.878	0.942	34.159	0.014	0.014	0.000	0.000	0.000	0.000
33	C	35	LEU	0	0.008	0.017	33.988	-0.003	-0.003	0.000	0.000	0.000	0.000
34	C	36	THR	0	0.010	-0.012	33.274	0.001	0.001	0.000	0.000	0.000	0.000
35	C	37	LYS	1	0.850	0.923	34.375	-0.031	-0.031	0.000	0.000	0.000	0.000
36	C	38	ASN	0	-0.105	-0.091	35.364	0.000	0.000	0.000	0.000	0.000	0.000
37	C	39	VAL	0	-0.033	0.019	38.236	-0.001	-0.001	0.000	0.000	0.000	0.000
38	C	40	SER	0	0.004	0.006	38.209	-0.001	-0.001	0.000	0.000	0.000	0.000
39	C	41	LEU	0	-0.043	-0.040	36.292	0.003	0.003	0.000	0.000	0.000	0.000
40	C	42	LYS	1	0.965	1.010	40.186	0.014	0.014	0.000	0.000	0.000	0.000
41	C	43	ILE	0	-0.041	-0.009	39.723	-0.004	-0.004	0.000	0.000	0.000	0.000
42	C	44	PRO	0	0.014	0.004	34.315	0.004	0.004	0.000	0.000	0.000	0.000
43	C	45	LEU	0	-0.018	-0.001	34.506	-0.003	-0.003	0.000	0.000	0.000	0.000
44	C	46	ILE	0	0.004	0.006	32.515	0.004	0.004	0.000	0.000	0.000	0.000
45	C	47	SER	0	0.014	-0.009	35.464	-0.003	-0.003	0.000	0.000	0.000	0.000
46	C	48	SER	0	0.027	-0.004	32.743	0.006	0.006	0.000	0.000	0.000	0.000
47	C	49	ALA	0	0.039	0.027	34.859	0.001	0.001	0.000	0.000	0.000	0.000
48	C	50	MET	0	-0.053	-0.042	32.400	0.002	0.002	0.000	0.000	0.000	0.000
49	C	51	ASP	-1	-0.846	-0.940	37.169	0.012	0.012	0.000	0.000	0.000	0.000
50	C	52	THR	0	-0.027	-0.007	38.441	-0.002	-0.002	0.000	0.000	0.000	0.000
51	C	53	VAL	0	-0.088	-0.049	37.375	-0.005	-0.005	0.000	0.000	0.000	0.000
52	C	54	THR	0	0.027	0.020	39.292	-0.004	-0.004	0.000	0.000	0.000	0.000
53	C	55	GLU	-1	-0.770	-0.879	41.953	0.015	0.015	0.000	0.000	0.000	0.000
54	C	56	HIS	0	-0.012	-0.019	45.160	-0.003	-0.003	0.000	0.000	0.000	0.000
55	C	57	LEU	0	-0.025	-0.010	47.807	-0.002	-0.002	0.000	0.000	0.000	0.000
56	C	58	MET	0	0.007	0.011	42.610	-0.003	-0.003	0.000	0.000	0.000	0.000
57	C	59	ALA	0	-0.016	-0.001	43.579	-0.002	-0.002	0.000	0.000	0.000	0.000
58	C	60	VAL	0	0.020	0.008	44.588	-0.002	-0.002	0.000	0.000	0.000	0.000
59	C	61	GLY	0	-0.006	-0.009	46.909	-0.002	-0.002	0.000	0.000	0.000	0.000
60	C	62	MET	0	-0.011	-0.010	38.975	-0.004	-0.004	0.000	0.000	0.000	0.000
61	C	63	ALA	0	-0.032	0.006	43.874	-0.002	-0.002	0.000	0.000	0.000	0.000
62	C	64	ARG	1	0.891	0.939	45.066	0.016	0.016	0.000	0.000	0.000	0.000
63	C	65	LEU	0	-0.037	-0.025	44.925	-0.001	-0.001	0.000	0.000	0.000	0.000
64	C	66	GLY	0	0.041	0.027	43.933	-0.003	-0.003	0.000	0.000	0.000	0.000
65	C	67	GLY	0	-0.002	-0.002	40.599	-0.001	-0.001	0.000	0.000	0.000	0.000
66	C	68	ILE	0	0.015	0.000	38.362	0.003	0.003	0.000	0.000	0.000	0.000
67	C	69	GLY	0	0.068	0.024	39.605	-0.003	-0.003	0.000	0.000	0.000	0.000
68	C	70	ILE	0	-0.052	-0.017	36.156	0.003	0.003	0.000	0.000	0.000	0.000
69	C	71	ILE	0	0.032	0.021	39.024	0.000	0.000	0.000	0.000	0.000	0.000
70	C	72	HIS	0	-0.019	-0.021	38.691	0.007	0.007	0.000	0.000	0.000	0.000
71	C	73	LYS	1	0.935	0.957	33.507	-0.048	-0.048	0.000	0.000	0.000	0.000
72	C	74	ASN	0	-0.069	-0.028	39.101	0.006	0.006	0.000	0.000	0.000	0.000
73	C	75	MET	0	0.048	0.033	41.389	-0.003	-0.003	0.000	0.000	0.000	0.000
74	C	76	ASP	-1	-0.870	-0.932	44.290	0.034	0.034	0.000	0.000	0.000	0.000
75	C	77	MET	0	-0.006	-0.020	44.602	-0.002	-0.002	0.000	0.000	0.000	0.000
76	C	78	GLU	-1	-0.872	-0.925	46.610	0.027	0.027	0.000	0.000	0.000	0.000
77	C	79	SER	0	-0.035	-0.012	47.677	-0.003	-0.003	0.000	0.000	0.000	0.000
78	C	80	GLN	0	0.039	0.026	40.797	0.001	0.001	0.000	0.000	0.000	0.000
79	C	81	VAL	0	0.039	0.013	46.404	-0.003	-0.003	0.000	0.000	0.000	0.000
80	C	82	ASN	0	0.033	0.002	48.239	-0.002	-0.002	0.000	0.000	0.000	0.000
81	C	83	GLU	-1	-0.880	-0.950	46.721	0.009	0.009	0.000	0.000	0.000	0.000
82	C	84	VAL	0	-0.015	-0.001	45.018	-0.003	-0.003	0.000	0.000	0.000	0.000
83	C	85	LEU	0	-0.006	-0.002	47.658	-0.002	-0.002	0.000	0.000	0.000	0.000
84	C	86	LYS	1	0.878	0.942	50.972	-0.012	-0.012	0.000	0.000	0.000	0.000
85	C	87	VAL	0	0.019	0.021	46.692	-0.002	-0.002	0.000	0.000	0.000	0.000
86	C	88	LYS	1	0.749	0.883	45.975	-0.014	-0.014	0.000	0.000	0.000	0.000
87	C	89	ASN	0	-0.065	-0.063	50.838	0.000	0.000	0.000	0.000	0.000	0.000
88	C	90	TRP	0	0.035	0.028	53.053	-0.001	-0.001	0.000	0.000	0.000	0.000
89	C	91	ILE	0	-0.021	0.007	55.257	-0.001	-0.001	0.000	0.000	0.000	0.000
90	C	124	TYR	0	0.014	0.013	51.464	0.000	0.000	0.000	0.000	0.000	0.000
91	C	125	SER	0	0.056	-0.027	51.358	0.001	0.001	0.000	0.000	0.000	0.000
92	C	126	ASN	0	-0.096	-0.047	46.151	-0.001	-0.001	0.000	0.000	0.000	0.000
93	C	127	GLU	-1	-0.859	-0.895	47.232	-0.010	-0.010	0.000	0.000	0.000	0.000
94	C	128	ASN	0	-0.095	-0.072	41.769	0.001	0.001	0.000	0.000	0.000	0.000
95	C	129	LEU	0	0.017	-0.001	46.068	0.002	0.002	0.000	0.000	0.000	0.000
96	C	130	ASP	-1	-0.828	-0.897	46.625	0.007	0.007	0.000	0.000	0.000	0.000
97	C	131	ASN	0	-0.011	-0.036	46.657	-0.002	-0.002	0.000	0.000	0.000	0.000
98	C	132	LYS	1	0.835	0.926	48.850	-0.010	-0.010	0.000	0.000	0.000	0.000
99	C	133	GLY	0	-0.029	-0.016	51.696	0.000	0.000	0.000	0.000	0.000	0.000
100	C	134	ARG	1	0.925	0.974	50.470	-0.011	-0.011	0.000	0.000	0.000	0.000
101	C	135	LEU	0	0.031	0.015	47.914	0.000	0.000	0.000	0.000	0.000	0.000
102	C	136	ARG	1	0.893	0.954	43.194	0.001	0.001	0.000	0.000	0.000	0.000
103	C	137	VAL	0	0.017	0.008	43.123	-0.002	-0.002	0.000	0.000	0.000	0.000
104	C	138	GLY	0	-0.001	0.003	39.369	0.002	0.002	0.000	0.000	0.000	0.000
105	C	139	ALA	0	0.016	0.013	39.528	-0.002	-0.002	0.000	0.000	0.000	0.000
106	C	140	ALA	0	0.019	0.019	35.624	0.002	0.002	0.000	0.000	0.000	0.000
107	C	141	ILE	0	-0.013	-0.018	35.192	0.001	0.001	0.000	0.000	0.000	0.000
108	C	142	GLY	0	0.015	-0.009	33.456	-0.001	-0.001	0.000	0.000	0.000	0.000
109	C	143	VAL	0	0.074	0.063	30.681	0.005	0.005	0.000	0.000	0.000	0.000
110	C	144	ASN	0	0.006	-0.013	34.095	0.002	0.002	0.000	0.000	0.000	0.000
111	C	145	GLU	-1	-1.017	-0.942	36.483	0.061	0.061	0.000	0.000	0.000	0.000
112	C	146	ILE	0	0.041	-0.047	37.105	-0.006	-0.006	0.000	0.000	0.000	0.000
113	C	147	GLU	-1	-0.946	-0.977	40.329	0.048	0.048	0.000	0.000	0.000	0.000
114	C	148	ARG	1	0.857	0.899	40.410	-0.048	-0.048	0.000	0.000	0.000	0.000
115	C	149	ALA	0	-0.005	-0.008	39.593	-0.004	-0.004	0.000	0.000	0.000	0.000
116	C	150	LYS	1	0.893	0.924	41.666	-0.047	-0.047	0.000	0.000	0.000	0.000
117	C	151	LEU	0	0.071	0.047	44.642	-0.003	-0.003	0.000	0.000	0.000	0.000
118	C	152	LEU	0	0.016	0.013	41.730	-0.003	-0.003	0.000	0.000	0.000	0.000
119	C	153	VAL	0	-0.031	-0.029	42.750	-0.003	-0.003	0.000	0.000	0.000	0.000
120	C	154	GLU	-1	-0.888	-0.927	45.275	0.034	0.034	0.000	0.000	0.000	0.000
121	C	155	ALA	0	-0.057	-0.015	48.460	-0.002	-0.002	0.000	0.000	0.000	0.000
122	C	156	GLY	0	-0.015	-0.009	48.038	-0.003	-0.003	0.000	0.000	0.000	0.000
123	C	157	VAL	0	-0.032	-0.006	42.257	-0.004	-0.004	0.000	0.000	0.000	0.000
124	C	158	ASP	-1	-0.812	-0.909	41.990	0.010	0.010	0.000	0.000	0.000	0.000
125	C	159	VAL	0	-0.009	-0.007	36.075	0.002	0.002	0.000	0.000	0.000	0.000
126	C	160	ILE	0	0.023	0.022	36.316	0.000	0.000	0.000	0.000	0.000	0.000
127	C	161	VAL	0	-0.034	-0.034	32.726	0.000	0.000	0.000	0.000	0.000	0.000
128	C	162	LEU	0	-0.025	-0.005	30.630	0.002	0.002	0.000	0.000	0.000	0.000
129	C	163	ASP	-1	-0.827	-0.927	30.179	0.037	0.037	0.000	0.000	0.000	0.000
130	C	164	SER	0	-0.070	-0.053	27.001	0.007	0.007	0.000	0.000	0.000	0.000
131	C	165	ALA	0	0.007	0.023	25.972	-0.008	-0.008	0.000	0.000	0.000	0.000
132	C	166	HIS	0	0.032	0.013	18.909	-0.032	-0.032	0.000	0.000	0.000	0.000
133	C	167	GLY	0	0.062	0.035	23.494	0.011	0.011	0.000	0.000	0.000	0.000
134	C	168	HIS	0	-0.026	-0.005	17.970	0.000	0.000	0.000	0.000	0.000	0.000
135	C	169	SER	0	0.002	-0.002	21.165	0.036	0.036	0.000	0.000	0.000	0.000
136	C	170	LEU	0	0.086	0.034	23.748	-0.011	-0.011	0.000	0.000	0.000	0.000
137	C	171	ASN	0	-0.067	-0.049	25.827	-0.004	-0.004	0.000	0.000	0.000	0.000
138	C	172	ILE	0	0.037	0.025	26.698	-0.015	-0.015	0.000	0.000	0.000	0.000
139	C	173	ILE	0	0.070	0.055	24.248	-0.014	-0.014	0.000	0.000	0.000	0.000
140	C	174	ARG	1	0.945	0.958	28.459	-0.155	-0.155	0.000	0.000	0.000	0.000
141	C	175	THR	0	0.010	0.008	31.519	-0.010	-0.010	0.000	0.000	0.000	0.000
142	C	176	LEU	0	0.003	0.012	29.434	-0.009	-0.009	0.000	0.000	0.000	0.000
143	C	177	LYS	1	0.920	0.952	30.075	-0.139	-0.139	0.000	0.000	0.000	0.000
144	C	178	GLU	-1	-0.962	-0.977	33.880	0.081	0.081	0.000	0.000	0.000	0.000
145	C	179	ILE	0	0.043	0.022	36.058	-0.006	-0.006	0.000	0.000	0.000	0.000
146	C	180	LYS	1	0.896	0.951	34.660	-0.056	-0.056	0.000	0.000	0.000	0.000
147	C	181	SER	0	-0.051	-0.021	37.980	-0.005	-0.005	0.000	0.000	0.000	0.000
148	C	182	LYS	1	0.863	0.909	39.965	-0.069	-0.069	0.000	0.000	0.000	0.000
149	C	183	MET	0	-0.029	0.015	40.569	-0.003	-0.003	0.000	0.000	0.000	0.000
150	C	184	ASN	0	-0.189	-0.099	39.540	-0.005	-0.005	0.000	0.000	0.000	0.000
151	C	185	ILE	0	0.055	0.060	38.896	-0.002	-0.002	0.000	0.000	0.000	0.000
152	C	186	ASP	-1	-0.763	-0.850	37.104	0.023	0.023	0.000	0.000	0.000	0.000
153	C	187	VAL	0	-0.012	-0.021	32.931	0.001	0.001	0.000	0.000	0.000	0.000
154	C	188	ILE	0	-0.014	0.006	29.997	0.000	0.000	0.000	0.000	0.000	0.000
155	C	189	VAL	0	-0.007	-0.011	26.512	0.004	0.004	0.000	0.000	0.000	0.000
156	C	190	GLY	0	-0.016	-0.012	27.361	-0.009	-0.009	0.000	0.000	0.000	0.000
157	C	191	ASN	0	-0.010	0.011	24.184	-0.002	-0.002	0.000	0.000	0.000	0.000
158	C	192	VAL	0	0.000	0.004	20.461	0.026	0.026	0.000	0.000	0.000	0.000
159	C	193	VAL	0	0.030	-0.009	16.259	-0.021	-0.021	0.000	0.000	0.000	0.000
160	C	194	THR	0	-0.077	-0.036	14.309	-0.051	-0.051	0.000	0.000	0.000	0.000
161	C	195	GLU	-1	-0.788	-0.913	12.442	-0.036	-0.036	0.000	0.000	0.000	0.000
162	C	196	GLU	-1	-0.885	-0.958	13.144	0.313	0.313	0.000	0.000	0.000	0.000
163	C	197	ALA	0	0.012	0.000	17.007	-0.004	-0.004	0.000	0.000	0.000	0.000
164	C	198	THR	0	0.020	-0.006	19.740	0.001	0.001	0.000	0.000	0.000	0.000
165	C	199	LYS	1	0.961	0.989	19.782	-0.156	-0.156	0.000	0.000	0.000	0.000
166	C	200	GLU	-1	-0.905	-0.956	20.975	0.244	0.244	0.000	0.000	0.000	0.000
167	C	201	LEU	0	-0.006	-0.005	23.162	-0.005	-0.005	0.000	0.000	0.000	0.000
168	C	202	ILE	0	0.008	0.003	24.930	-0.009	-0.009	0.000	0.000	0.000	0.000
169	C	203	GLU	-1	-1.029	-1.014	24.538	0.156	0.156	0.000	0.000	0.000	0.000
170	C	204	ASN	0	-0.063	-0.040	26.497	-0.005	-0.005	0.000	0.000	0.000	0.000
171	C	205	GLY	0	0.045	0.021	29.629	0.002	0.002	0.000	0.000	0.000	0.000
172	C	206	ALA	0	0.000	0.018	28.348	-0.009	-0.009	0.000	0.000	0.000	0.000
173	C	207	ASP	-1	-0.785	-0.900	30.436	0.032	0.032	0.000	0.000	0.000	0.000
174	C	208	GLY	0	0.029	0.008	29.984	-0.009	-0.009	0.000	0.000	0.000	0.000
175	C	209	ILE	0	-0.043	-0.022	23.763	0.012	0.012	0.000	0.000	0.000	0.000
176	C	210	LYS	1	0.848	0.937	26.497	-0.033	-0.033	0.000	0.000	0.000	0.000
177	C	211	VAL	0	0.005	0.004	21.057	0.013	0.013	0.000	0.000	0.000	0.000
178	C	212	GLY	0	0.065	0.027	22.589	-0.014	-0.014	0.000	0.000	0.000	0.000
179	C	213	ILE	0	-0.046	0.011	19.794	0.011	0.011	0.000	0.000	0.000	0.000
180	C	223	ILE	0	-0.006	-0.012	23.467	0.002	0.002	0.000	0.000	0.000	0.000
181	C	224	VAL	0	0.007	-0.004	23.299	0.007	0.007	0.000	0.000	0.000	0.000
182	C	225	ALA	0	-0.010	-0.001	22.465	0.017	0.017	0.000	0.000	0.000	0.000
183	C	226	GLY	0	0.036	0.022	19.433	0.028	0.028	0.000	0.000	0.000	0.000
184	C	227	VAL	0	-0.014	-0.013	16.840	0.014	0.014	0.000	0.000	0.000	0.000
185	C	228	GLY	0	0.008	-0.011	16.537	-0.013	-0.013	0.000	0.000	0.000	0.000
186	C	229	VAL	0	-0.061	-0.027	13.650	-0.035	-0.035	0.000	0.000	0.000	0.000
187	C	230	PRO	0	-0.022	-0.007	15.032	0.035	0.035	0.000	0.000	0.000	0.000
188	C	231	GLN	0	0.082	0.033	18.011	-0.020	-0.020	0.000	0.000	0.000	0.000
189	C	232	ILE	0	0.006	0.013	19.406	0.019	0.019	0.000	0.000	0.000	0.000
190	C	233	THR	0	0.051	0.025	13.500	-0.011	-0.011	0.000	0.000	0.000	0.000
191	C	234	ALA	0	-0.005	0.009	16.577	0.014	0.014	0.000	0.000	0.000	0.000
192	C	235	ILE	0	0.015	0.007	18.030	0.032	0.032	0.000	0.000	0.000	0.000
193	C	236	GLU	-1	-0.840	-0.907	17.653	-0.257	-0.257	0.000	0.000	0.000	0.000
194	C	237	LYS	1	0.888	0.942	11.399	0.153	0.153	0.000	0.000	0.000	0.000
195	C	238	CYS	0	-0.039	-0.008	16.663	0.049	0.049	0.000	0.000	0.000	0.000
196	C	239	SER	0	0.038	0.010	19.726	0.024	0.024	0.000	0.000	0.000	0.000
197	C	240	SER	0	-0.013	-0.002	17.797	0.024	0.024	0.000	0.000	0.000	0.000
198	C	241	VAL	0	-0.104	-0.030	17.166	0.018	0.018	0.000	0.000	0.000	0.000
199	C	242	ALA	0	-0.068	-0.059	20.274	0.027	0.027	0.000	0.000	0.000	0.000
200	C	243	SER	0	0.004	0.035	23.841	-0.003	-0.003	0.000	0.000	0.000	0.000
201	C	244	LYS	1	0.890	0.955	20.657	-0.017	-0.017	0.000	0.000	0.000	0.000
202	C	245	PHE	0	0.048	0.031	25.021	0.000	0.000	0.000	0.000	0.000	0.000
203	C	246	GLY	0	0.020	0.032	29.102	-0.005	-0.005	0.000	0.000	0.000	0.000
204	C	247	ILE	0	-0.046	-0.053	27.835	0.001	0.001	0.000	0.000	0.000	0.000
205	C	248	PRO	0	0.017	0.021	28.188	-0.005	-0.005	0.000	0.000	0.000	0.000
206	C	249	ILE	0	0.026	0.019	23.652	0.010	0.010	0.000	0.000	0.000	0.000
207	C	250	ILE	0	-0.021	-0.018	27.068	-0.007	-0.007	0.000	0.000	0.000	0.000
208	C	251	ALA	0	0.012	-0.014	26.130	0.001	0.001	0.000	0.000	0.000	0.000
209	C	252	ASP	-1	-0.849	-0.941	26.302	-0.009	-0.009	0.000	0.000	0.000	0.000
210	C	253	GLY	0	0.022	0.018	26.219	-0.003	-0.003	0.000	0.000	0.000	0.000
211	C	254	GLY	0	-0.024	-0.024	26.069	-0.010	-0.010	0.000	0.000	0.000	0.000
212	C	255	ILE	0	-0.045	-0.006	27.114	-0.012	-0.012	0.000	0.000	0.000	0.000
213	C	256	ARG	1	0.855	0.922	27.547	0.127	0.127	0.000	0.000	0.000	0.000
214	C	257	TYR	0	0.021	0.004	31.323	0.008	0.008	0.000	0.000	0.000	0.000
215	C	258	SER	0	0.009	0.001	33.030	-0.006	-0.006	0.000	0.000	0.000	0.000
216	C	259	GLY	0	0.010	0.005	32.449	0.000	0.000	0.000	0.000	0.000	0.000
217	C	260	ASP	-1	-0.807	-0.917	29.017	-0.124	-0.124	0.000	0.000	0.000	0.000
218	C	261	ILE	0	0.010	0.004	28.916	-0.003	-0.003	0.000	0.000	0.000	0.000
219	C	262	GLY	0	0.014	0.003	30.583	0.001	0.001	0.000	0.000	0.000	0.000
220	C	263	LYS	1	0.868	0.933	26.119	0.160	0.160	0.000	0.000	0.000	0.000
221	C	264	ALA	0	0.012	0.002	25.814	-0.007	-0.007	0.000	0.000	0.000	0.000
222	C	265	LEU	0	-0.023	-0.009	26.379	0.003	0.003	0.000	0.000	0.000	0.000
223	C	266	ALA	0	-0.013	-0.007	27.542	-0.001	-0.001	0.000	0.000	0.000	0.000
224	C	267	VAL	0	-0.015	0.002	21.280	-0.005	-0.005	0.000	0.000	0.000	0.000
225	C	268	GLY	0	-0.007	-0.011	23.353	-0.005	-0.005	0.000	0.000	0.000	0.000
226	C	269	ALA	0	-0.065	-0.013	25.359	0.015	0.015	0.000	0.000	0.000	0.000
227	C	270	SER	0	-0.041	-0.023	27.174	0.000	0.000	0.000	0.000	0.000	0.000
228	C	271	SER	0	0.002	-0.003	30.365	0.002	0.002	0.000	0.000	0.000	0.000
229	C	272	VAL	0	0.022	0.016	29.719	-0.001	-0.001	0.000	0.000	0.000	0.000
230	C	273	MET	0	-0.056	0.003	30.667	0.006	0.006	0.000	0.000	0.000	0.000
231	C	274	ILE	0	-0.011	-0.001	31.543	-0.006	-0.006	0.000	0.000	0.000	0.000
232	C	275	GLY	0	0.063	0.010	33.313	0.006	0.006	0.000	0.000	0.000	0.000
233	C	276	SER	0	-0.003	-0.016	33.265	0.001	0.001	0.000	0.000	0.000	0.000
234	C	277	ILE	0	-0.009	-0.008	33.456	0.000	0.000	0.000	0.000	0.000	0.000
235	C	278	LEU	0	0.023	0.009	37.180	0.000	0.000	0.000	0.000	0.000	0.000
236	C	279	ALA	0	-0.038	-0.007	38.499	0.002	0.002	0.000	0.000	0.000	0.000
237	C	280	GLY	0	0.037	0.034	40.357	0.003	0.003	0.000	0.000	0.000	0.000
238	C	281	THR	0	0.019	0.003	43.300	0.000	0.000	0.000	0.000	0.000	0.000
239	C	282	GLU	-1	-0.914	-0.956	45.692	-0.010	-0.010	0.000	0.000	0.000	0.000
240	C	283	GLU	-1	-0.849	-0.926	46.883	-0.015	-0.015	0.000	0.000	0.000	0.000
241	C	284	SER	0	-0.041	-0.046	43.854	0.002	0.002	0.000	0.000	0.000	0.000
242	C	285	PRO	0	-0.021	-0.023	43.410	-0.001	-0.001	0.000	0.000	0.000	0.000
243	C	286	GLY	0	-0.032	-0.005	46.438	0.001	0.001	0.000	0.000	0.000	0.000
244	C	287	GLU	-1	-0.825	-0.891	48.190	-0.003	-0.003	0.000	0.000	0.000	0.000
245	C	288	LYS	1	0.807	0.893	51.115	0.010	0.010	0.000	0.000	0.000	0.000
246	C	289	GLU	-1	-0.917	-0.956	52.173	-0.002	-0.002	0.000	0.000	0.000	0.000
247	C	290	LEU	0	-0.052	-0.027	52.688	-0.001	-0.001	0.000	0.000	0.000	0.000
248	C	291	ILE	0	-0.014	-0.006	50.170	0.001	0.001	0.000	0.000	0.000	0.000
249	C	292	GLY	0	0.014	0.000	52.516	-0.001	-0.001	0.000	0.000	0.000	0.000
250	C	293	ASP	-1	-0.897	-0.921	52.063	-0.027	-0.027	0.000	0.000	0.000	0.000
251	C	294	THR	0	-0.069	-0.050	48.640	-0.001	-0.001	0.000	0.000	0.000	0.000
252	C	295	VAL	0	0.039	0.009	50.802	0.002	0.002	0.000	0.000	0.000	0.000
253	C	296	TYR	0	-0.039	-0.028	45.499	-0.004	-0.004	0.000	0.000	0.000	0.000
254	C	297	LYS	1	0.907	1.005	45.726	0.010	0.010	0.000	0.000	0.000	0.000
255	C	334	ARG	1	1.013	0.995	42.885	0.009	0.009	0.000	0.000	0.000	0.000
256	C	335	VAL	0	-0.048	-0.035	40.516	-0.002	-0.002	0.000	0.000	0.000	0.000
257	C	336	LYS	1	0.894	0.956	43.002	0.028	0.028	0.000	0.000	0.000	0.000
258	C	337	TYR	0	0.011	0.000	44.105	-0.001	-0.001	0.000	0.000	0.000	0.000
259	C	338	LYS	1	0.846	0.916	39.326	0.028	0.028	0.000	0.000	0.000	0.000
260	C	339	GLY	0	0.028	0.029	45.677	-0.002	-0.002	0.000	0.000	0.000	0.000
261	C	340	GLU	-1	-0.868	-0.933	47.786	-0.023	-0.023	0.000	0.000	0.000	0.000
262	C	341	MET	0	-0.030	-0.013	44.151	-0.003	-0.003	0.000	0.000	0.000	0.000
263	C	342	GLU	-1	-0.765	-0.867	44.553	-0.025	-0.025	0.000	0.000	0.000	0.000
264	C	343	GLY	0	0.004	0.013	45.761	-0.003	-0.003	0.000	0.000	0.000	0.000
265	C	344	VAL	0	-0.024	-0.013	40.131	-0.004	-0.004	0.000	0.000	0.000	0.000
266	C	345	VAL	0	0.024	0.007	40.844	-0.004	-0.004	0.000	0.000	0.000	0.000
267	C	346	TYR	0	-0.034	-0.039	41.812	-0.004	-0.004	0.000	0.000	0.000	0.000
268	C	347	GLN	0	0.000	0.009	39.081	-0.003	-0.003	0.000	0.000	0.000	0.000
269	C	348	LEU	0	0.011	-0.004	36.347	-0.005	-0.005	0.000	0.000	0.000	0.000
270	C	349	VAL	0	-0.037	-0.005	38.272	-0.004	-0.004	0.000	0.000	0.000	0.000
271	C	350	GLY	0	-0.028	-0.029	40.273	-0.002	-0.002	0.000	0.000	0.000	0.000
272	C	351	GLY	0	0.012	0.002	37.637	-0.003	-0.003	0.000	0.000	0.000	0.000
273	C	352	LEU	0	0.050	0.016	33.563	-0.006	-0.006	0.000	0.000	0.000	0.000
274	C	353	ARG	1	0.866	0.963	36.842	0.046	0.046	0.000	0.000	0.000	0.000
275	C	354	SER	0	0.025	0.003	38.581	-0.002	-0.002	0.000	0.000	0.000	0.000
276	C	355	CYS	0	-0.059	0.007	32.764	-0.004	-0.004	0.000	0.000	0.000	0.000
277	C	356	MET	0	0.030	0.004	34.282	-0.004	-0.004	0.000	0.000	0.000	0.000
278	C	357	GLY	0	0.035	0.033	36.165	0.000	0.000	0.000	0.000	0.000	0.000
279	C	358	TYR	0	-0.036	-0.020	35.413	-0.001	-0.001	0.000	0.000	0.000	0.000
280	C	359	LEU	0	-0.050	-0.024	29.860	-0.004	-0.004	0.000	0.000	0.000	0.000
281	C	360	GLY	0	0.057	0.028	34.262	0.000	0.000	0.000	0.000	0.000	0.000
282	C	361	SER	0	-0.044	-0.024	34.320	-0.002	-0.002	0.000	0.000	0.000	0.000
283	C	362	ALA	0	0.033	0.006	36.484	0.002	0.002	0.000	0.000	0.000	0.000
284	C	363	SER	0	-0.020	-0.020	36.601	0.003	0.003	0.000	0.000	0.000	0.000
285	C	364	ILE	0	0.089	0.032	31.979	-0.006	-0.006	0.000	0.000	0.000	0.000
286	C	365	GLU	-1	-0.810	-0.897	32.062	-0.059	-0.059	0.000	0.000	0.000	0.000
287	C	366	GLU	-1	-0.940	-0.966	32.274	-0.073	-0.073	0.000	0.000	0.000	0.000
288	C	367	LEU	0	0.036	0.007	30.179	-0.007	-0.007	0.000	0.000	0.000	0.000
289	C	368	TRP	0	-0.045	-0.019	21.941	-0.011	-0.011	0.000	0.000	0.000	0.000
290	C	369	LYS	1	0.812	0.901	27.363	0.058	0.058	0.000	0.000	0.000	0.000
291	C	370	LYS	1	0.856	0.943	28.940	0.085	0.085	0.000	0.000	0.000	0.000
292	C	371	SER	0	0.071	0.024	26.550	0.000	0.000	0.000	0.000	0.000	0.000
293	C	372	SER	0	0.006	0.026	25.225	-0.017	-0.017	0.000	0.000	0.000	0.000
294	C	373	TYR	0	-0.053	-0.038	19.038	0.006	0.006	0.000	0.000	0.000	0.000
295	C	374	VAL	0	-0.001	0.007	23.379	-0.020	-0.020	0.000	0.000	0.000	0.000
296	C	375	GLU	-1	-0.838	-0.921	17.742	-0.507	-0.507	0.000	0.000	0.000	0.000
297	C	376	ILE	0	-0.039	-0.007	22.404	0.017	0.017	0.000	0.000	0.000	0.000
298	C	377	THR	0	-0.016	-0.013	21.617	-0.020	-0.020	0.000	0.000	0.000	0.000
299	C	378	THR	0	-0.003	0.000	24.000	0.032	0.032	0.000	0.000	0.000	0.000

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