FMO DATABASE

FMODB ID: 947Z2

Calculation Name: 3FFS-A-Xray372

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

Target Type: SINGLE PROTEIN

Ligand Name:

ligand 3-letter code:

PDB ID: 3FFS

Chain ID: A

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	OptHSide
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	301
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4107979.691056
FMO2-HF: Nuclear repulsion	3994425.028841
FMO2-HF: Total energy	-113554.662215
FMO2-MP2: Total energy	-113884.070273

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:3:THR)

Summations of interaction energy for fragment #1(A: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.
-18.499	-11.425	1.633	-4.053	-4.653	-0.02

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.021 / q_NPA : -0.016

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	5	ASN	0	-0.008	0.007	2.591	-6.219	-2.486	0.695	-1.834	-2.594	0.009
4	A	6	ILE	0	0.044	0.027	2.489	-11.650	-8.399	0.939	-2.216	-1.973	-0.029
5	A	7	GLY	0	0.033	0.018	4.963	-0.331	-0.241	-0.001	-0.003	-0.086	0.000
6	A	8	LYS	1	0.813	0.894	7.927	0.893	0.893	0.000	0.000	0.000	0.000
7	A	9	GLY	0	-0.025	-0.020	10.453	-0.025	-0.025	0.000	0.000	0.000	0.000
8	A	10	LEU	0	-0.003	-0.005	13.278	0.082	0.082	0.000	0.000	0.000	0.000
9	A	11	THR	0	-0.010	-0.024	16.929	0.007	0.007	0.000	0.000	0.000	0.000
10	A	12	PHE	0	0.056	0.009	20.279	-0.007	-0.007	0.000	0.000	0.000	0.000
11	A	13	GLU	-1	-0.832	-0.892	23.730	-0.152	-0.152	0.000	0.000	0.000	0.000
12	A	14	ASP	-1	-0.814	-0.880	19.298	-0.319	-0.319	0.000	0.000	0.000	0.000
13	A	15	ILE	0	0.015	0.030	20.780	-0.016	-0.016	0.000	0.000	0.000	0.000
14	A	16	LEU	0	-0.039	-0.024	23.312	0.034	0.034	0.000	0.000	0.000	0.000
15	A	17	LEU	0	0.007	-0.002	26.236	-0.018	-0.018	0.000	0.000	0.000	0.000
16	A	18	VAL	0	-0.014	-0.007	27.016	0.017	0.017	0.000	0.000	0.000	0.000
17	A	19	PRO	0	-0.020	-0.012	29.733	-0.004	-0.004	0.000	0.000	0.000	0.000
18	A	20	ASN	0	-0.032	-0.011	31.573	0.003	0.003	0.000	0.000	0.000	0.000
19	A	21	TYR	0	-0.089	-0.067	34.481	0.009	0.009	0.000	0.000	0.000	0.000
20	A	22	SER	0	0.004	-0.020	37.844	-0.003	-0.003	0.000	0.000	0.000	0.000
21	A	23	GLU	-1	-0.861	-0.893	40.035	-0.131	-0.131	0.000	0.000	0.000	0.000
22	A	24	VAL	0	-0.014	-0.001	40.733	0.007	0.007	0.000	0.000	0.000	0.000
23	A	25	LEU	0	0.027	0.006	42.213	-0.003	-0.003	0.000	0.000	0.000	0.000
24	A	26	PRO	0	0.059	0.016	41.505	-0.001	-0.001	0.000	0.000	0.000	0.000
25	A	27	ARG	1	0.797	0.867	42.730	0.094	0.094	0.000	0.000	0.000	0.000
26	A	28	GLU	-1	-0.874	-0.912	44.872	-0.100	-0.100	0.000	0.000	0.000	0.000
27	A	29	VAL	0	-0.002	0.026	38.689	-0.001	-0.001	0.000	0.000	0.000	0.000
28	A	30	SER	0	-0.005	0.004	40.910	0.007	0.007	0.000	0.000	0.000	0.000
29	A	31	LEU	0	-0.026	-0.029	37.868	-0.009	-0.009	0.000	0.000	0.000	0.000
30	A	32	GLU	-1	-0.821	-0.888	38.686	-0.116	-0.116	0.000	0.000	0.000	0.000
31	A	33	THR	0	-0.033	-0.056	33.567	-0.012	-0.012	0.000	0.000	0.000	0.000
32	A	34	LYS	1	0.832	0.910	34.207	0.170	0.170	0.000	0.000	0.000	0.000
33	A	35	LEU	0	-0.002	0.014	33.931	-0.010	-0.010	0.000	0.000	0.000	0.000
34	A	36	THR	0	-0.004	-0.046	33.547	-0.007	-0.007	0.000	0.000	0.000	0.000
35	A	37	LYS	1	0.891	0.920	33.549	0.147	0.147	0.000	0.000	0.000	0.000
36	A	38	ASN	0	-0.068	-0.039	36.015	0.000	0.000	0.000	0.000	0.000	0.000
37	A	39	VAL	0	0.002	0.031	38.477	0.008	0.008	0.000	0.000	0.000	0.000
38	A	40	SER	0	-0.009	0.001	38.188	-0.008	-0.008	0.000	0.000	0.000	0.000
39	A	41	LEU	0	-0.005	-0.004	36.144	0.004	0.004	0.000	0.000	0.000	0.000
40	A	42	LYS	1	0.866	0.927	40.057	0.103	0.103	0.000	0.000	0.000	0.000
41	A	43	ILE	0	0.004	0.004	39.571	-0.002	-0.002	0.000	0.000	0.000	0.000
42	A	44	PRO	0	-0.026	-0.007	34.405	0.002	0.002	0.000	0.000	0.000	0.000
43	A	45	LEU	0	-0.017	-0.001	34.471	-0.009	-0.009	0.000	0.000	0.000	0.000
44	A	46	ILE	0	0.012	0.001	33.147	0.008	0.008	0.000	0.000	0.000	0.000
45	A	47	SER	0	0.015	-0.002	35.443	-0.004	-0.004	0.000	0.000	0.000	0.000
46	A	48	SER	0	0.004	-0.028	32.664	0.003	0.003	0.000	0.000	0.000	0.000
47	A	49	ALA	0	0.051	0.037	34.572	0.006	0.006	0.000	0.000	0.000	0.000
48	A	50	MET	0	-0.068	-0.040	34.174	0.001	0.001	0.000	0.000	0.000	0.000
49	A	51	ASP	-1	-0.795	-0.908	36.907	-0.036	-0.036	0.000	0.000	0.000	0.000
50	A	52	THR	0	-0.014	-0.005	38.117	0.000	0.000	0.000	0.000	0.000	0.000
51	A	53	VAL	0	-0.093	-0.048	37.008	-0.001	-0.001	0.000	0.000	0.000	0.000
52	A	54	THR	0	0.034	0.011	39.037	0.000	0.000	0.000	0.000	0.000	0.000
53	A	55	GLU	-1	-0.796	-0.894	41.720	-0.037	-0.037	0.000	0.000	0.000	0.000
54	A	56	HIS	0	-0.040	-0.031	44.798	-0.003	-0.003	0.000	0.000	0.000	0.000
55	A	57	LEU	0	0.013	0.005	47.511	-0.004	-0.004	0.000	0.000	0.000	0.000
56	A	58	MET	0	0.005	0.018	41.857	-0.004	-0.004	0.000	0.000	0.000	0.000
57	A	59	ALA	0	-0.010	-0.015	43.384	-0.005	-0.005	0.000	0.000	0.000	0.000
58	A	60	VAL	0	0.021	0.020	44.363	-0.004	-0.004	0.000	0.000	0.000	0.000
59	A	61	GLY	0	0.024	0.000	46.700	-0.001	-0.001	0.000	0.000	0.000	0.000
60	A	62	MET	0	-0.048	-0.025	39.184	-0.002	-0.002	0.000	0.000	0.000	0.000
61	A	63	ALA	0	0.005	0.019	43.670	-0.003	-0.003	0.000	0.000	0.000	0.000
62	A	64	ARG	1	0.900	0.969	45.100	0.062	0.062	0.000	0.000	0.000	0.000
63	A	65	LEU	0	-0.030	-0.014	44.530	0.000	0.000	0.000	0.000	0.000	0.000
64	A	66	GLY	0	0.019	0.011	43.281	-0.005	-0.005	0.000	0.000	0.000	0.000
65	A	67	GLY	0	0.004	0.001	40.038	-0.005	-0.005	0.000	0.000	0.000	0.000
66	A	68	ILE	0	0.020	-0.009	38.521	0.004	0.004	0.000	0.000	0.000	0.000
67	A	69	GLY	0	0.050	0.022	39.593	-0.003	-0.003	0.000	0.000	0.000	0.000
68	A	70	ILE	0	-0.062	-0.038	35.771	-0.001	-0.001	0.000	0.000	0.000	0.000
69	A	71	ILE	0	0.021	0.022	38.781	0.001	0.001	0.000	0.000	0.000	0.000
70	A	72	HIS	0	-0.036	-0.021	38.397	-0.003	-0.003	0.000	0.000	0.000	0.000
71	A	73	LYS	1	0.876	0.910	33.066	0.063	0.063	0.000	0.000	0.000	0.000
72	A	74	ASN	0	-0.087	-0.036	39.069	0.007	0.007	0.000	0.000	0.000	0.000
73	A	75	MET	0	0.005	0.024	40.613	0.003	0.003	0.000	0.000	0.000	0.000
74	A	76	ASP	-1	-0.813	-0.882	43.908	-0.018	-0.018	0.000	0.000	0.000	0.000
75	A	77	MET	0	-0.041	-0.024	44.556	-0.004	-0.004	0.000	0.000	0.000	0.000
76	A	78	GLU	-1	-0.852	-0.915	46.572	-0.029	-0.029	0.000	0.000	0.000	0.000
77	A	79	SER	0	0.008	-0.026	47.664	-0.002	-0.002	0.000	0.000	0.000	0.000
78	A	80	GLN	0	0.044	0.019	40.449	0.001	0.001	0.000	0.000	0.000	0.000
79	A	81	VAL	0	0.005	0.000	46.301	-0.004	-0.004	0.000	0.000	0.000	0.000
80	A	82	ASN	0	-0.069	-0.050	48.409	-0.002	-0.002	0.000	0.000	0.000	0.000
81	A	83	GLU	-1	-0.806	-0.887	46.832	-0.042	-0.042	0.000	0.000	0.000	0.000
82	A	84	VAL	0	0.019	-0.002	45.340	-0.004	-0.004	0.000	0.000	0.000	0.000
83	A	85	LEU	0	0.028	0.019	47.333	-0.002	-0.002	0.000	0.000	0.000	0.000
84	A	86	LYS	1	0.844	0.916	50.956	0.035	0.035	0.000	0.000	0.000	0.000
85	A	87	VAL	0	-0.032	-0.003	46.742	-0.001	-0.001	0.000	0.000	0.000	0.000
86	A	88	LYS	1	0.725	0.842	46.761	0.068	0.068	0.000	0.000	0.000	0.000
87	A	89	ASN	0	-0.079	-0.052	50.928	-0.001	-0.001	0.000	0.000	0.000	0.000
88	A	90	TRP	0	0.029	0.018	52.785	0.001	0.001	0.000	0.000	0.000	0.000
89	A	91	ILE	0	0.003	0.012	54.858	-0.002	-0.002	0.000	0.000	0.000	0.000
90	A	123	ALA	0	0.012	0.001	56.402	0.001	0.001	0.000	0.000	0.000	0.000
91	A	124	TYR	0	0.021	-0.020	51.300	0.000	0.000	0.000	0.000	0.000	0.000
92	A	125	SER	0	0.016	0.015	51.935	-0.001	-0.001	0.000	0.000	0.000	0.000
93	A	126	ASN	0	-0.077	-0.031	44.339	-0.003	-0.003	0.000	0.000	0.000	0.000
94	A	127	GLU	-1	-0.872	-0.931	46.724	-0.072	-0.072	0.000	0.000	0.000	0.000
95	A	128	ASN	0	-0.077	-0.039	41.926	-0.001	-0.001	0.000	0.000	0.000	0.000
96	A	129	LEU	0	-0.005	0.008	46.152	0.002	0.002	0.000	0.000	0.000	0.000
97	A	130	ASP	-1	-0.717	-0.871	46.621	-0.075	-0.075	0.000	0.000	0.000	0.000
98	A	131	ASN	0	-0.084	-0.060	46.392	0.000	0.000	0.000	0.000	0.000	0.000
99	A	132	LYS	1	0.880	0.932	48.150	0.071	0.071	0.000	0.000	0.000	0.000
100	A	133	GLY	0	0.003	0.021	51.367	0.003	0.003	0.000	0.000	0.000	0.000
101	A	134	ARG	1	0.902	0.968	49.514	0.062	0.062	0.000	0.000	0.000	0.000
102	A	135	LEU	0	0.041	0.023	48.106	-0.004	-0.004	0.000	0.000	0.000	0.000
103	A	136	ARG	1	0.841	0.947	43.220	0.096	0.096	0.000	0.000	0.000	0.000
104	A	137	VAL	0	-0.005	-0.007	43.113	0.000	0.000	0.000	0.000	0.000	0.000
105	A	138	GLY	0	0.044	0.015	39.671	-0.003	-0.003	0.000	0.000	0.000	0.000
106	A	139	ALA	0	-0.011	0.012	39.626	0.003	0.003	0.000	0.000	0.000	0.000
107	A	140	ALA	0	0.013	0.012	35.697	-0.005	-0.005	0.000	0.000	0.000	0.000
108	A	141	ILE	0	0.004	0.002	35.612	0.008	0.008	0.000	0.000	0.000	0.000
109	A	142	GLY	0	-0.015	-0.010	34.600	-0.006	-0.006	0.000	0.000	0.000	0.000
110	A	143	VAL	0	0.010	-0.008	30.573	0.000	0.000	0.000	0.000	0.000	0.000
111	A	144	ASN	0	0.004	0.025	33.311	0.001	0.001	0.000	0.000	0.000	0.000
112	A	145	GLU	-1	-0.865	-0.957	35.868	-0.018	-0.018	0.000	0.000	0.000	0.000
113	A	146	ILE	0	-0.051	-0.023	36.734	-0.003	-0.003	0.000	0.000	0.000	0.000
114	A	147	GLU	-1	-0.863	-0.940	40.045	-0.028	-0.028	0.000	0.000	0.000	0.000
115	A	148	ARG	1	0.845	0.894	40.220	0.032	0.032	0.000	0.000	0.000	0.000
116	A	149	ALA	0	-0.024	-0.020	39.453	-0.003	-0.003	0.000	0.000	0.000	0.000
117	A	150	LYS	1	0.889	0.917	41.532	0.032	0.032	0.000	0.000	0.000	0.000
118	A	151	LEU	0	0.066	0.025	44.628	-0.002	-0.002	0.000	0.000	0.000	0.000
119	A	152	LEU	0	0.004	0.010	41.837	-0.001	-0.001	0.000	0.000	0.000	0.000
120	A	153	VAL	0	-0.045	-0.035	42.489	-0.003	-0.003	0.000	0.000	0.000	0.000
121	A	154	GLU	-1	-0.891	-0.926	45.101	-0.039	-0.039	0.000	0.000	0.000	0.000
122	A	155	ALA	0	-0.008	0.006	47.496	0.001	0.001	0.000	0.000	0.000	0.000
123	A	156	GLY	0	-0.072	-0.030	47.765	0.000	0.000	0.000	0.000	0.000	0.000
124	A	157	VAL	0	-0.032	-0.007	42.112	-0.003	-0.003	0.000	0.000	0.000	0.000
125	A	158	ASP	-1	-0.776	-0.870	42.407	-0.081	-0.081	0.000	0.000	0.000	0.000
126	A	159	VAL	0	-0.041	-0.021	36.398	-0.005	-0.005	0.000	0.000	0.000	0.000
127	A	160	ILE	0	0.020	0.007	36.370	0.005	0.005	0.000	0.000	0.000	0.000
128	A	161	VAL	0	0.007	0.006	32.468	-0.009	-0.009	0.000	0.000	0.000	0.000
129	A	162	LEU	0	0.018	0.019	30.424	0.010	0.010	0.000	0.000	0.000	0.000
130	A	163	ASP	-1	-0.801	-0.892	29.712	-0.128	-0.128	0.000	0.000	0.000	0.000
131	A	164	SER	0	-0.066	-0.060	26.863	0.021	0.021	0.000	0.000	0.000	0.000
132	A	165	ALA	0	0.006	0.014	25.390	-0.015	-0.015	0.000	0.000	0.000	0.000
133	A	166	HIS	0	0.039	0.013	19.493	-0.028	-0.028	0.000	0.000	0.000	0.000
134	A	167	GLY	0	0.016	0.018	23.132	0.019	0.019	0.000	0.000	0.000	0.000
135	A	168	HIS	0	-0.035	-0.012	18.199	-0.014	-0.014	0.000	0.000	0.000	0.000
136	A	169	SER	0	0.000	-0.007	21.098	0.023	0.023	0.000	0.000	0.000	0.000
137	A	170	LEU	0	0.058	0.021	23.703	-0.008	-0.008	0.000	0.000	0.000	0.000
138	A	171	ASN	0	0.031	-0.008	25.916	-0.003	-0.003	0.000	0.000	0.000	0.000
139	A	172	ILE	0	0.006	0.022	26.640	0.001	0.001	0.000	0.000	0.000	0.000
140	A	173	ILE	0	0.032	0.020	23.713	-0.002	-0.002	0.000	0.000	0.000	0.000
141	A	174	ARG	1	0.910	0.959	28.257	0.017	0.017	0.000	0.000	0.000	0.000
142	A	175	THR	0	0.023	0.006	31.243	0.004	0.004	0.000	0.000	0.000	0.000
143	A	176	LEU	0	-0.013	0.013	28.838	-0.001	-0.001	0.000	0.000	0.000	0.000
144	A	177	LYS	1	0.937	0.957	29.197	0.088	0.088	0.000	0.000	0.000	0.000
145	A	178	GLU	-1	-0.954	-0.954	33.869	-0.029	-0.029	0.000	0.000	0.000	0.000
146	A	179	ILE	0	0.025	0.010	35.920	0.006	0.006	0.000	0.000	0.000	0.000
147	A	180	LYS	1	0.792	0.877	34.900	0.113	0.113	0.000	0.000	0.000	0.000
148	A	181	SER	0	-0.037	-0.009	37.716	0.002	0.002	0.000	0.000	0.000	0.000
149	A	182	LYS	1	0.823	0.910	39.560	0.044	0.044	0.000	0.000	0.000	0.000
150	A	183	MET	0	-0.060	-0.012	41.064	0.001	0.001	0.000	0.000	0.000	0.000
151	A	184	ASN	0	0.025	-0.005	41.140	-0.002	-0.002	0.000	0.000	0.000	0.000
152	A	185	ILE	0	-0.013	0.017	39.236	-0.006	-0.006	0.000	0.000	0.000	0.000
153	A	186	ASP	-1	-0.751	-0.827	37.186	-0.125	-0.125	0.000	0.000	0.000	0.000
154	A	187	VAL	0	-0.040	-0.033	33.018	0.006	0.006	0.000	0.000	0.000	0.000
155	A	188	ILE	0	-0.002	0.002	30.490	-0.012	-0.012	0.000	0.000	0.000	0.000
156	A	189	VAL	0	-0.043	-0.034	27.564	0.013	0.013	0.000	0.000	0.000	0.000
157	A	190	GLY	0	-0.041	-0.022	26.858	-0.016	-0.016	0.000	0.000	0.000	0.000
158	A	191	ASN	0	0.037	0.011	24.143	-0.018	-0.018	0.000	0.000	0.000	0.000
159	A	192	VAL	0	-0.032	-0.013	19.858	0.008	0.008	0.000	0.000	0.000	0.000
160	A	193	VAL	0	0.031	0.002	16.289	-0.004	-0.004	0.000	0.000	0.000	0.000
161	A	194	THR	0	-0.003	0.001	13.612	-0.069	-0.069	0.000	0.000	0.000	0.000
162	A	195	GLU	-1	-0.748	-0.876	13.387	-1.031	-1.031	0.000	0.000	0.000	0.000
163	A	196	GLU	-1	-0.924	-0.973	14.885	-0.406	-0.406	0.000	0.000	0.000	0.000
164	A	197	ALA	0	-0.007	-0.002	16.917	0.067	0.067	0.000	0.000	0.000	0.000
165	A	198	THR	0	-0.010	-0.012	19.643	0.034	0.034	0.000	0.000	0.000	0.000
166	A	199	LYS	1	0.829	0.919	19.270	0.336	0.336	0.000	0.000	0.000	0.000
167	A	200	GLU	-1	-0.816	-0.906	21.571	-0.127	-0.127	0.000	0.000	0.000	0.000
168	A	201	LEU	0	0.024	0.010	23.338	0.030	0.030	0.000	0.000	0.000	0.000
169	A	202	ILE	0	0.006	0.016	24.926	0.019	0.019	0.000	0.000	0.000	0.000
170	A	203	GLU	-1	-0.854	-0.909	23.890	-0.243	-0.243	0.000	0.000	0.000	0.000
171	A	204	ASN	0	-0.077	-0.055	26.213	0.037	0.037	0.000	0.000	0.000	0.000
172	A	205	GLY	0	-0.012	0.000	29.323	0.015	0.015	0.000	0.000	0.000	0.000
173	A	206	ALA	0	-0.017	-0.002	28.698	0.010	0.010	0.000	0.000	0.000	0.000
174	A	207	ASP	-1	-0.782	-0.869	30.645	-0.143	-0.143	0.000	0.000	0.000	0.000
175	A	208	GLY	0	0.064	0.018	29.940	-0.003	-0.003	0.000	0.000	0.000	0.000
176	A	209	ILE	0	-0.054	-0.018	24.477	0.012	0.012	0.000	0.000	0.000	0.000
177	A	210	LYS	1	0.856	0.909	26.604	0.129	0.129	0.000	0.000	0.000	0.000
178	A	211	VAL	0	-0.002	-0.002	20.695	-0.006	-0.006	0.000	0.000	0.000	0.000
179	A	212	GLY	0	0.056	0.025	22.356	0.003	0.003	0.000	0.000	0.000	0.000
180	A	213	ILE	0	-0.062	-0.012	18.962	0.011	0.011	0.000	0.000	0.000	0.000
181	A	223	ILE	0	-0.006	-0.020	21.252	-0.002	-0.002	0.000	0.000	0.000	0.000
182	A	224	VAL	0	0.015	0.008	22.143	0.026	0.026	0.000	0.000	0.000	0.000
183	A	225	ALA	0	0.000	0.000	20.575	0.020	0.020	0.000	0.000	0.000	0.000
184	A	226	GLY	0	0.019	0.017	17.730	0.034	0.034	0.000	0.000	0.000	0.000
185	A	227	VAL	0	-0.046	-0.024	15.622	0.001	0.001	0.000	0.000	0.000	0.000
186	A	228	GLY	0	0.028	0.003	15.359	0.018	0.018	0.000	0.000	0.000	0.000
187	A	229	VAL	0	-0.058	-0.010	13.074	-0.052	-0.052	0.000	0.000	0.000	0.000
188	A	230	PRO	0	0.005	0.000	14.592	0.052	0.052	0.000	0.000	0.000	0.000
189	A	231	GLN	0	0.024	-0.014	17.562	-0.085	-0.085	0.000	0.000	0.000	0.000
190	A	232	ILE	0	-0.001	0.027	19.086	-0.002	-0.002	0.000	0.000	0.000	0.000
191	A	233	THR	0	0.040	0.028	13.219	-0.026	-0.026	0.000	0.000	0.000	0.000
192	A	234	ALA	0	-0.028	-0.005	16.146	-0.068	-0.068	0.000	0.000	0.000	0.000
193	A	235	ILE	0	-0.001	-0.013	17.828	0.000	0.000	0.000	0.000	0.000	0.000
194	A	236	GLU	-1	-0.801	-0.854	16.927	-0.679	-0.679	0.000	0.000	0.000	0.000
195	A	237	LYS	1	0.805	0.886	10.782	1.336	1.336	0.000	0.000	0.000	0.000
196	A	238	CYS	0	-0.054	-0.037	16.917	0.025	0.025	0.000	0.000	0.000	0.000
197	A	239	SER	0	0.063	0.011	19.970	0.057	0.057	0.000	0.000	0.000	0.000
198	A	240	SER	0	-0.015	0.006	17.170	0.027	0.027	0.000	0.000	0.000	0.000
199	A	241	VAL	0	-0.081	-0.042	19.020	0.025	0.025	0.000	0.000	0.000	0.000
200	A	242	ALA	0	0.052	0.034	21.680	0.032	0.032	0.000	0.000	0.000	0.000
201	A	243	SER	0	0.052	0.029	24.273	0.033	0.033	0.000	0.000	0.000	0.000
202	A	244	LYS	1	0.823	0.909	21.609	0.412	0.412	0.000	0.000	0.000	0.000
203	A	245	PHE	0	-0.010	-0.010	24.273	0.017	0.017	0.000	0.000	0.000	0.000
204	A	246	GLY	0	-0.030	0.002	28.873	0.019	0.019	0.000	0.000	0.000	0.000
205	A	247	ILE	0	-0.062	-0.027	27.864	0.018	0.018	0.000	0.000	0.000	0.000
206	A	248	PRO	0	0.013	0.008	28.106	-0.020	-0.020	0.000	0.000	0.000	0.000
207	A	249	ILE	0	0.021	0.020	23.268	0.008	0.008	0.000	0.000	0.000	0.000
208	A	250	ILE	0	-0.040	-0.015	27.448	0.010	0.010	0.000	0.000	0.000	0.000
209	A	251	ALA	0	0.027	-0.002	26.023	-0.011	-0.011	0.000	0.000	0.000	0.000
210	A	252	ASP	-1	-0.814	-0.915	26.244	-0.128	-0.128	0.000	0.000	0.000	0.000
211	A	253	GLY	0	0.034	0.031	25.898	-0.008	-0.008	0.000	0.000	0.000	0.000
212	A	254	GLY	0	0.003	-0.011	25.470	-0.022	-0.022	0.000	0.000	0.000	0.000
213	A	255	ILE	0	-0.044	-0.023	26.442	-0.007	-0.007	0.000	0.000	0.000	0.000
214	A	256	ARG	1	0.801	0.883	26.210	0.146	0.146	0.000	0.000	0.000	0.000
215	A	257	TYR	0	-0.022	-0.031	29.397	0.019	0.019	0.000	0.000	0.000	0.000
216	A	258	SER	0	0.021	-0.010	32.398	-0.011	-0.011	0.000	0.000	0.000	0.000
217	A	259	GLY	0	-0.017	0.001	31.640	-0.007	-0.007	0.000	0.000	0.000	0.000
218	A	260	ASP	-1	-0.809	-0.923	28.186	-0.197	-0.197	0.000	0.000	0.000	0.000
219	A	261	ILE	0	-0.006	-0.001	28.699	-0.016	-0.016	0.000	0.000	0.000	0.000
220	A	262	GLY	0	0.035	0.007	30.660	-0.008	-0.008	0.000	0.000	0.000	0.000
221	A	263	LYS	1	0.864	0.917	25.940	0.227	0.227	0.000	0.000	0.000	0.000
222	A	264	ALA	0	-0.001	0.017	25.693	-0.028	-0.028	0.000	0.000	0.000	0.000
223	A	265	LEU	0	-0.016	-0.008	26.132	-0.020	-0.020	0.000	0.000	0.000	0.000
224	A	266	ALA	0	0.002	-0.004	27.173	-0.006	-0.006	0.000	0.000	0.000	0.000
225	A	267	VAL	0	-0.003	0.008	21.112	-0.010	-0.010	0.000	0.000	0.000	0.000
226	A	268	GLY	0	0.028	0.017	22.738	-0.039	-0.039	0.000	0.000	0.000	0.000
227	A	269	ALA	0	-0.040	0.005	25.165	0.014	0.014	0.000	0.000	0.000	0.000
228	A	270	SER	0	0.013	0.005	27.124	0.007	0.007	0.000	0.000	0.000	0.000
229	A	271	SER	0	0.016	0.021	30.247	0.019	0.019	0.000	0.000	0.000	0.000
230	A	272	VAL	0	0.033	0.029	29.169	-0.015	-0.015	0.000	0.000	0.000	0.000
231	A	273	MET	0	-0.063	-0.012	30.495	0.014	0.014	0.000	0.000	0.000	0.000
232	A	274	ILE	0	-0.010	-0.006	31.478	-0.003	-0.003	0.000	0.000	0.000	0.000
233	A	275	GLY	0	0.095	0.032	33.770	0.006	0.006	0.000	0.000	0.000	0.000
234	A	276	SER	0	-0.007	-0.008	32.533	0.004	0.004	0.000	0.000	0.000	0.000
235	A	277	ILE	0	-0.012	-0.011	33.563	0.008	0.008	0.000	0.000	0.000	0.000
236	A	278	LEU	0	-0.003	-0.005	36.765	0.003	0.003	0.000	0.000	0.000	0.000
237	A	279	ALA	0	0.006	0.012	38.043	0.004	0.004	0.000	0.000	0.000	0.000
238	A	280	GLY	0	0.027	0.024	39.984	0.004	0.004	0.000	0.000	0.000	0.000
239	A	281	THR	0	0.045	0.034	42.652	0.001	0.001	0.000	0.000	0.000	0.000
240	A	282	GLU	-1	-0.762	-0.835	45.124	-0.036	-0.036	0.000	0.000	0.000	0.000
241	A	283	GLU	-1	-0.826	-0.936	46.103	-0.056	-0.056	0.000	0.000	0.000	0.000
242	A	284	SER	0	-0.088	-0.048	42.830	0.001	0.001	0.000	0.000	0.000	0.000
243	A	285	PRO	0	0.016	0.001	43.150	0.003	0.003	0.000	0.000	0.000	0.000
244	A	286	GLY	0	0.010	0.020	45.647	0.002	0.002	0.000	0.000	0.000	0.000
245	A	287	GLU	-1	-0.786	-0.872	47.326	-0.023	-0.023	0.000	0.000	0.000	0.000
246	A	288	LYS	1	0.801	0.877	50.082	0.035	0.035	0.000	0.000	0.000	0.000
247	A	289	GLU	-1	-0.867	-0.939	50.898	-0.010	-0.010	0.000	0.000	0.000	0.000
248	A	290	LEU	0	-0.060	-0.018	51.516	-0.002	-0.002	0.000	0.000	0.000	0.000
249	A	291	ILE	0	0.013	0.000	49.922	0.002	0.002	0.000	0.000	0.000	0.000
250	A	292	GLY	0	0.002	0.012	50.878	0.001	0.001	0.000	0.000	0.000	0.000
251	A	293	ASP	-1	-0.891	-0.941	51.454	-0.015	-0.015	0.000	0.000	0.000	0.000
252	A	294	THR	0	-0.090	-0.063	48.507	-0.003	-0.003	0.000	0.000	0.000	0.000
253	A	295	VAL	0	0.000	-0.002	49.971	0.002	0.002	0.000	0.000	0.000	0.000
254	A	296	TYR	0	-0.027	-0.022	44.555	-0.004	-0.004	0.000	0.000	0.000	0.000
255	A	297	LYS	1	0.776	0.904	45.333	0.040	0.040	0.000	0.000	0.000	0.000
256	A	298	TYR	0	-0.020	-0.015	42.397	0.004	0.004	0.000	0.000	0.000	0.000
257	A	334	ARG	1	1.036	1.032	42.259	0.010	0.010	0.000	0.000	0.000	0.000
258	A	335	VAL	0	-0.059	-0.044	39.579	0.000	0.000	0.000	0.000	0.000	0.000
259	A	336	LYS	1	0.870	0.930	42.040	0.027	0.027	0.000	0.000	0.000	0.000
260	A	337	TYR	0	-0.053	-0.053	43.164	-0.005	-0.005	0.000	0.000	0.000	0.000
261	A	338	LYS	1	0.819	0.908	38.936	0.062	0.062	0.000	0.000	0.000	0.000
262	A	339	GLY	0	0.018	0.027	44.869	-0.003	-0.003	0.000	0.000	0.000	0.000
263	A	340	GLU	-1	-0.914	-0.969	47.048	-0.053	-0.053	0.000	0.000	0.000	0.000
264	A	341	MET	0	-0.018	0.003	42.658	-0.002	-0.002	0.000	0.000	0.000	0.000
265	A	342	GLU	-1	-0.835	-0.907	44.268	-0.075	-0.075	0.000	0.000	0.000	0.000
266	A	343	GLY	0	0.025	0.022	45.662	-0.004	-0.004	0.000	0.000	0.000	0.000
267	A	344	VAL	0	-0.019	-0.020	39.763	-0.004	-0.004	0.000	0.000	0.000	0.000
268	A	345	VAL	0	-0.007	-0.011	40.786	-0.008	-0.008	0.000	0.000	0.000	0.000
269	A	346	TYR	0	-0.048	-0.049	41.732	-0.007	-0.007	0.000	0.000	0.000	0.000
270	A	347	GLN	0	0.003	0.017	38.695	-0.008	-0.008	0.000	0.000	0.000	0.000
271	A	348	LEU	0	0.016	0.004	35.571	-0.007	-0.007	0.000	0.000	0.000	0.000
272	A	349	VAL	0	0.011	0.016	37.803	-0.010	-0.010	0.000	0.000	0.000	0.000
273	A	350	GLY	0	-0.004	0.003	39.864	-0.005	-0.005	0.000	0.000	0.000	0.000
274	A	351	GLY	0	-0.035	-0.020	37.405	-0.002	-0.002	0.000	0.000	0.000	0.000
275	A	352	LEU	0	0.011	0.002	33.800	-0.007	-0.007	0.000	0.000	0.000	0.000
276	A	353	ARG	1	0.911	0.936	36.482	0.111	0.111	0.000	0.000	0.000	0.000
277	A	354	SER	0	-0.036	-0.011	38.478	-0.002	-0.002	0.000	0.000	0.000	0.000
278	A	355	CYS	0	-0.049	-0.010	32.674	-0.007	-0.007	0.000	0.000	0.000	0.000
279	A	356	MET	0	0.015	0.005	34.394	-0.006	-0.006	0.000	0.000	0.000	0.000
280	A	357	GLY	0	0.042	0.051	35.940	0.000	0.000	0.000	0.000	0.000	0.000
281	A	358	TYR	0	-0.035	-0.015	35.377	0.001	0.001	0.000	0.000	0.000	0.000
282	A	359	LEU	0	-0.016	-0.012	29.904	-0.006	-0.006	0.000	0.000	0.000	0.000
283	A	360	GLY	0	0.062	0.051	34.463	-0.007	-0.007	0.000	0.000	0.000	0.000
284	A	361	SER	0	-0.078	-0.043	34.268	-0.009	-0.009	0.000	0.000	0.000	0.000
285	A	362	ALA	0	0.048	0.016	36.634	0.006	0.006	0.000	0.000	0.000	0.000
286	A	363	SER	0	0.008	-0.008	37.078	0.004	0.004	0.000	0.000	0.000	0.000
287	A	364	ILE	0	0.075	0.018	31.966	-0.006	-0.006	0.000	0.000	0.000	0.000
288	A	365	GLU	-1	-0.860	-0.932	32.160	-0.239	-0.239	0.000	0.000	0.000	0.000
289	A	366	GLU	-1	-0.856	-0.913	32.580	-0.190	-0.190	0.000	0.000	0.000	0.000
290	A	367	LEU	0	-0.014	0.002	30.225	-0.009	-0.009	0.000	0.000	0.000	0.000
291	A	368	TRP	0	-0.049	-0.035	27.894	-0.011	-0.011	0.000	0.000	0.000	0.000
292	A	369	LYS	1	0.810	0.915	27.350	0.219	0.219	0.000	0.000	0.000	0.000
293	A	370	LYS	1	0.809	0.895	29.009	0.187	0.187	0.000	0.000	0.000	0.000
294	A	371	SER	0	-0.038	-0.007	26.738	0.005	0.005	0.000	0.000	0.000	0.000
295	A	372	SER	0	0.012	0.007	25.315	-0.026	-0.026	0.000	0.000	0.000	0.000
296	A	373	TYR	0	-0.095	-0.084	18.804	0.035	0.035	0.000	0.000	0.000	0.000
297	A	374	VAL	0	0.002	0.008	22.940	-0.027	-0.027	0.000	0.000	0.000	0.000
298	A	375	GLU	-1	-0.773	-0.883	16.575	-0.635	-0.635	0.000	0.000	0.000	0.000
299	A	376	ILE	0	-0.065	-0.034	21.212	0.027	0.027	0.000	0.000	0.000	0.000
300	A	377	THR	0	0.006	0.007	20.170	-0.013	-0.013	0.000	0.000	0.000	0.000
301	A	378	THR	0	-0.011	-0.005	22.683	0.026	0.026	0.000	0.000	0.000	0.000

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