FMO DATABASE

FMODB ID: 857RY

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

Total energy (hartree)

FMO2-HF: Electronic energy	-4106308.326699
FMO2-HF: Nuclear repulsion	3992752.466922
FMO2-HF: Total energy	-113555.859777
FMO2-MP2: Total energy	-113885.376294

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.
-25.778	-21.301	9.931	-6.906	-7.504	-0.004

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 : 0.002 / q_NPA : -0.013

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	-0.049	-0.019	2.098	-9.531	-6.160	4.789	-3.780	-4.380	0.039
4	D	6	ILE	0	0.051	0.025	1.991	-15.702	-14.706	5.143	-3.122	-3.018	-0.043
5	D	7	GLY	0	0.026	0.014	4.837	-0.257	-0.147	-0.001	-0.004	-0.106	0.000
6	D	8	LYS	1	0.768	0.875	6.810	0.735	0.735	0.000	0.000	0.000	0.000
7	D	9	GLY	0	0.023	0.015	10.411	-0.164	-0.164	0.000	0.000	0.000	0.000
8	D	10	LEU	0	0.006	0.007	12.791	0.130	0.130	0.000	0.000	0.000	0.000
9	D	11	THR	0	-0.023	-0.036	16.532	-0.008	-0.008	0.000	0.000	0.000	0.000
10	D	12	PHE	0	0.047	0.006	19.799	-0.006	-0.006	0.000	0.000	0.000	0.000
11	D	13	GLU	-1	-0.799	-0.873	22.832	-0.110	-0.110	0.000	0.000	0.000	0.000
12	D	14	ASP	-1	-0.801	-0.867	17.869	-0.231	-0.231	0.000	0.000	0.000	0.000
13	D	15	ILE	0	-0.011	0.001	20.172	-0.014	-0.014	0.000	0.000	0.000	0.000
14	D	16	LEU	0	-0.036	-0.016	22.765	0.026	0.026	0.000	0.000	0.000	0.000
15	D	17	LEU	0	0.020	0.004	25.624	-0.020	-0.020	0.000	0.000	0.000	0.000
16	D	18	VAL	0	-0.020	-0.002	26.737	0.017	0.017	0.000	0.000	0.000	0.000
17	D	19	PRO	0	-0.028	-0.017	29.348	0.000	0.000	0.000	0.000	0.000	0.000
18	D	20	ASN	0	-0.012	0.003	31.592	0.002	0.002	0.000	0.000	0.000	0.000
19	D	21	TYR	0	-0.025	-0.013	34.360	0.013	0.013	0.000	0.000	0.000	0.000
20	D	22	SER	0	-0.027	-0.039	37.262	-0.005	-0.005	0.000	0.000	0.000	0.000
21	D	23	GLU	-1	-0.897	-0.945	39.744	-0.136	-0.136	0.000	0.000	0.000	0.000
22	D	24	VAL	0	-0.051	-0.016	39.860	0.007	0.007	0.000	0.000	0.000	0.000
23	D	25	LEU	0	0.018	0.007	41.782	-0.001	-0.001	0.000	0.000	0.000	0.000
24	D	26	PRO	0	0.024	-0.007	41.372	-0.001	-0.001	0.000	0.000	0.000	0.000
25	D	27	ARG	1	0.760	0.840	42.629	0.085	0.085	0.000	0.000	0.000	0.000
26	D	28	GLU	-1	-0.748	-0.852	44.553	-0.094	-0.094	0.000	0.000	0.000	0.000
27	D	29	VAL	0	-0.052	0.002	38.514	-0.003	-0.003	0.000	0.000	0.000	0.000
28	D	30	SER	0	0.031	0.019	39.866	0.008	0.008	0.000	0.000	0.000	0.000
29	D	31	LEU	0	-0.049	-0.038	37.960	-0.007	-0.007	0.000	0.000	0.000	0.000
30	D	32	GLU	-1	-0.853	-0.921	38.207	-0.113	-0.113	0.000	0.000	0.000	0.000
31	D	33	THR	0	-0.022	-0.013	33.563	-0.012	-0.012	0.000	0.000	0.000	0.000
32	D	34	LYS	1	0.838	0.905	32.263	0.203	0.203	0.000	0.000	0.000	0.000
33	D	35	LEU	0	-0.004	0.006	33.450	-0.008	-0.008	0.000	0.000	0.000	0.000
34	D	36	THR	0	-0.031	-0.061	32.801	-0.006	-0.006	0.000	0.000	0.000	0.000
35	D	37	LYS	1	0.800	0.867	33.176	0.137	0.137	0.000	0.000	0.000	0.000
36	D	38	ASN	0	-0.071	-0.024	35.453	-0.002	-0.002	0.000	0.000	0.000	0.000
37	D	39	VAL	0	0.002	0.017	37.625	0.009	0.009	0.000	0.000	0.000	0.000
38	D	40	SER	0	-0.039	-0.016	37.218	-0.009	-0.009	0.000	0.000	0.000	0.000
39	D	41	LEU	0	-0.026	-0.003	35.812	0.007	0.007	0.000	0.000	0.000	0.000
40	D	42	LYS	1	0.908	0.937	39.641	0.090	0.090	0.000	0.000	0.000	0.000
41	D	43	ILE	0	-0.002	0.012	39.261	0.001	0.001	0.000	0.000	0.000	0.000
42	D	44	PRO	0	0.004	-0.001	33.780	0.001	0.001	0.000	0.000	0.000	0.000
43	D	45	LEU	0	-0.041	-0.012	34.106	-0.007	-0.007	0.000	0.000	0.000	0.000
44	D	46	ILE	0	0.023	0.001	32.956	0.006	0.006	0.000	0.000	0.000	0.000
45	D	47	SER	0	-0.004	-0.018	35.145	-0.002	-0.002	0.000	0.000	0.000	0.000
46	D	48	SER	0	0.004	-0.030	31.421	0.001	0.001	0.000	0.000	0.000	0.000
47	D	49	ALA	0	0.034	0.039	33.456	0.008	0.008	0.000	0.000	0.000	0.000
48	D	50	MET	0	-0.071	-0.039	32.324	0.004	0.004	0.000	0.000	0.000	0.000
49	D	51	ASP	-1	-0.765	-0.883	35.887	-0.026	-0.026	0.000	0.000	0.000	0.000
50	D	52	THR	0	-0.072	-0.043	36.543	0.002	0.002	0.000	0.000	0.000	0.000
51	D	53	VAL	0	-0.073	-0.032	36.445	0.000	0.000	0.000	0.000	0.000	0.000
52	D	54	THR	0	0.004	-0.002	37.828	-0.001	-0.001	0.000	0.000	0.000	0.000
53	D	55	GLU	-1	-0.797	-0.890	40.677	-0.030	-0.030	0.000	0.000	0.000	0.000
54	D	56	HIS	0	-0.034	-0.055	44.164	-0.003	-0.003	0.000	0.000	0.000	0.000
55	D	57	LEU	0	0.002	0.002	47.276	-0.003	-0.003	0.000	0.000	0.000	0.000
56	D	58	MET	0	-0.005	0.029	41.124	-0.005	-0.005	0.000	0.000	0.000	0.000
57	D	59	ALA	0	-0.002	-0.005	43.008	-0.005	-0.005	0.000	0.000	0.000	0.000
58	D	60	VAL	0	0.017	0.010	44.002	-0.004	-0.004	0.000	0.000	0.000	0.000
59	D	61	GLY	0	0.013	-0.009	45.961	-0.002	-0.002	0.000	0.000	0.000	0.000
60	D	62	MET	0	-0.007	-0.015	39.422	-0.005	-0.005	0.000	0.000	0.000	0.000
61	D	63	ALA	0	-0.006	0.020	42.971	-0.004	-0.004	0.000	0.000	0.000	0.000
62	D	64	ARG	1	0.792	0.869	44.733	0.056	0.056	0.000	0.000	0.000	0.000
63	D	65	LEU	0	-0.025	-0.007	44.264	0.002	0.002	0.000	0.000	0.000	0.000
64	D	66	GLY	0	0.007	0.015	43.234	-0.003	-0.003	0.000	0.000	0.000	0.000
65	D	67	GLY	0	0.042	0.033	39.789	-0.007	-0.007	0.000	0.000	0.000	0.000
66	D	68	ILE	0	-0.003	-0.010	37.830	0.003	0.003	0.000	0.000	0.000	0.000
67	D	69	GLY	0	0.029	0.006	39.063	-0.002	-0.002	0.000	0.000	0.000	0.000
68	D	70	ILE	0	-0.071	-0.021	34.795	0.000	0.000	0.000	0.000	0.000	0.000
69	D	71	ILE	0	0.055	0.017	37.984	0.002	0.002	0.000	0.000	0.000	0.000
70	D	72	HIS	0	0.016	0.006	37.583	-0.005	-0.005	0.000	0.000	0.000	0.000
71	D	73	LYS	1	0.874	0.925	34.378	0.033	0.033	0.000	0.000	0.000	0.000
72	D	74	ASN	0	-0.093	-0.056	36.583	0.003	0.003	0.000	0.000	0.000	0.000
73	D	75	MET	0	0.024	0.027	40.404	0.003	0.003	0.000	0.000	0.000	0.000
74	D	76	ASP	-1	-0.823	-0.889	43.605	-0.023	-0.023	0.000	0.000	0.000	0.000
75	D	77	MET	0	-0.011	-0.007	45.063	-0.004	-0.004	0.000	0.000	0.000	0.000
76	D	78	GLU	-1	-0.866	-0.943	46.675	-0.029	-0.029	0.000	0.000	0.000	0.000
77	D	79	SER	0	-0.018	-0.025	47.531	-0.002	-0.002	0.000	0.000	0.000	0.000
78	D	80	GLN	0	0.086	0.030	40.690	-0.001	-0.001	0.000	0.000	0.000	0.000
79	D	81	VAL	0	-0.030	-0.003	45.824	-0.004	-0.004	0.000	0.000	0.000	0.000
80	D	82	ASN	0	0.005	0.003	48.005	-0.003	-0.003	0.000	0.000	0.000	0.000
81	D	83	GLU	-1	-0.780	-0.880	44.817	-0.044	-0.044	0.000	0.000	0.000	0.000
82	D	84	VAL	0	0.054	0.025	44.388	-0.003	-0.003	0.000	0.000	0.000	0.000
83	D	85	LEU	0	-0.048	-0.016	47.124	-0.002	-0.002	0.000	0.000	0.000	0.000
84	D	86	LYS	1	0.803	0.881	50.006	0.041	0.041	0.000	0.000	0.000	0.000
85	D	87	VAL	0	0.005	0.014	45.912	0.000	0.000	0.000	0.000	0.000	0.000
86	D	88	LYS	1	0.761	0.863	45.826	0.071	0.071	0.000	0.000	0.000	0.000
87	D	89	ASN	0	-0.064	-0.037	49.977	-0.002	-0.002	0.000	0.000	0.000	0.000
88	D	90	TRP	0	0.035	0.017	51.365	0.002	0.002	0.000	0.000	0.000	0.000
89	D	91	ILE	0	-0.011	0.007	55.657	0.000	0.000	0.000	0.000	0.000	0.000
90	D	123	ALA	0	0.020	-0.005	56.207	0.000	0.000	0.000	0.000	0.000	0.000
91	D	124	TYR	0	-0.064	-0.042	51.509	-0.001	-0.001	0.000	0.000	0.000	0.000
92	D	125	SER	0	-0.019	-0.038	51.381	-0.002	-0.002	0.000	0.000	0.000	0.000
93	D	126	ASN	0	-0.062	-0.034	44.426	-0.002	-0.002	0.000	0.000	0.000	0.000
94	D	127	GLU	-1	-0.815	-0.898	47.207	-0.067	-0.067	0.000	0.000	0.000	0.000
95	D	128	ASN	0	-0.058	-0.021	41.638	-0.002	-0.002	0.000	0.000	0.000	0.000
96	D	129	LEU	0	0.010	-0.001	45.779	0.003	0.003	0.000	0.000	0.000	0.000
97	D	130	ASP	-1	-0.832	-0.915	46.261	-0.078	-0.078	0.000	0.000	0.000	0.000
98	D	131	ASN	0	-0.035	-0.017	47.287	0.003	0.003	0.000	0.000	0.000	0.000
99	D	132	LYS	1	0.910	0.943	48.796	0.066	0.066	0.000	0.000	0.000	0.000
100	D	133	GLY	0	0.001	0.018	51.101	0.003	0.003	0.000	0.000	0.000	0.000
101	D	134	ARG	1	0.848	0.931	49.655	0.063	0.063	0.000	0.000	0.000	0.000
102	D	135	LEU	0	0.058	0.040	47.638	-0.004	-0.004	0.000	0.000	0.000	0.000
103	D	136	ARG	1	0.860	0.915	42.830	0.091	0.091	0.000	0.000	0.000	0.000
104	D	137	VAL	0	-0.021	-0.023	42.536	0.001	0.001	0.000	0.000	0.000	0.000
105	D	138	GLY	0	0.048	0.020	38.943	-0.004	-0.004	0.000	0.000	0.000	0.000
106	D	139	ALA	0	-0.004	0.006	38.676	0.005	0.005	0.000	0.000	0.000	0.000
107	D	140	ALA	0	0.019	0.016	34.863	-0.007	-0.007	0.000	0.000	0.000	0.000
108	D	141	ILE	0	-0.026	-0.021	34.896	0.008	0.008	0.000	0.000	0.000	0.000
109	D	142	GLY	0	0.010	0.009	33.880	-0.004	-0.004	0.000	0.000	0.000	0.000
110	D	143	VAL	0	0.008	0.017	30.504	0.004	0.004	0.000	0.000	0.000	0.000
111	D	144	ASN	0	-0.033	-0.026	32.680	0.001	0.001	0.000	0.000	0.000	0.000
112	D	145	GLU	-1	-0.799	-0.882	34.992	-0.037	-0.037	0.000	0.000	0.000	0.000
113	D	146	ILE	0	0.022	-0.005	37.316	-0.007	-0.007	0.000	0.000	0.000	0.000
114	D	147	GLU	-1	-0.810	-0.886	39.698	-0.042	-0.042	0.000	0.000	0.000	0.000
115	D	148	ARG	1	0.863	0.896	38.944	0.035	0.035	0.000	0.000	0.000	0.000
116	D	149	ALA	0	-0.024	-0.012	38.817	-0.003	-0.003	0.000	0.000	0.000	0.000
117	D	150	LYS	1	0.813	0.895	40.743	0.039	0.039	0.000	0.000	0.000	0.000
118	D	151	LEU	0	0.037	0.016	43.994	-0.002	-0.002	0.000	0.000	0.000	0.000
119	D	152	LEU	0	-0.007	0.003	40.699	0.000	0.000	0.000	0.000	0.000	0.000
120	D	153	VAL	0	-0.023	-0.016	41.800	-0.002	-0.002	0.000	0.000	0.000	0.000
121	D	154	GLU	-1	-0.932	-0.974	44.552	-0.048	-0.048	0.000	0.000	0.000	0.000
122	D	155	ALA	0	-0.035	-0.012	47.292	0.001	0.001	0.000	0.000	0.000	0.000
123	D	156	GLY	0	-0.038	-0.009	47.194	0.000	0.000	0.000	0.000	0.000	0.000
124	D	157	VAL	0	-0.048	-0.013	41.490	-0.002	-0.002	0.000	0.000	0.000	0.000
125	D	158	ASP	-1	-0.789	-0.868	41.738	-0.083	-0.083	0.000	0.000	0.000	0.000
126	D	159	VAL	0	-0.019	-0.011	35.711	-0.007	-0.007	0.000	0.000	0.000	0.000
127	D	160	ILE	0	-0.003	-0.001	36.196	0.007	0.007	0.000	0.000	0.000	0.000
128	D	161	VAL	0	0.021	0.007	31.427	-0.010	-0.010	0.000	0.000	0.000	0.000
129	D	162	LEU	0	-0.013	-0.001	30.554	0.011	0.011	0.000	0.000	0.000	0.000
130	D	163	ASP	-1	-0.798	-0.915	29.379	-0.119	-0.119	0.000	0.000	0.000	0.000
131	D	164	SER	0	-0.036	-0.031	26.138	0.019	0.019	0.000	0.000	0.000	0.000
132	D	165	ALA	0	-0.010	-0.002	24.806	-0.014	-0.014	0.000	0.000	0.000	0.000
133	D	166	HIS	0	0.003	-0.005	18.385	-0.009	-0.009	0.000	0.000	0.000	0.000
134	D	167	GLY	0	0.020	0.025	22.858	0.018	0.018	0.000	0.000	0.000	0.000
135	D	168	HIS	0	-0.045	-0.035	17.306	0.001	0.001	0.000	0.000	0.000	0.000
136	D	169	SER	0	0.011	-0.005	20.979	0.019	0.019	0.000	0.000	0.000	0.000
137	D	170	LEU	0	0.070	0.013	23.561	-0.005	-0.005	0.000	0.000	0.000	0.000
138	D	171	ASN	0	0.017	0.015	26.355	0.001	0.001	0.000	0.000	0.000	0.000
139	D	172	ILE	0	0.011	0.026	26.365	0.004	0.004	0.000	0.000	0.000	0.000
140	D	173	ILE	0	0.002	0.011	24.279	0.002	0.002	0.000	0.000	0.000	0.000
141	D	174	ARG	1	0.812	0.898	27.749	0.053	0.053	0.000	0.000	0.000	0.000
142	D	175	THR	0	0.023	-0.008	31.117	0.002	0.002	0.000	0.000	0.000	0.000
143	D	176	LEU	0	0.010	0.009	28.282	0.004	0.004	0.000	0.000	0.000	0.000
144	D	177	LYS	1	0.929	0.975	28.958	0.141	0.141	0.000	0.000	0.000	0.000
145	D	178	GLU	-1	-0.879	-0.918	34.038	-0.056	-0.056	0.000	0.000	0.000	0.000
146	D	179	ILE	0	0.041	0.033	35.160	0.008	0.008	0.000	0.000	0.000	0.000
147	D	180	LYS	1	0.817	0.907	33.902	0.135	0.135	0.000	0.000	0.000	0.000
148	D	181	SER	0	-0.060	-0.051	37.060	0.003	0.003	0.000	0.000	0.000	0.000
149	D	182	LYS	1	0.838	0.915	39.600	0.068	0.068	0.000	0.000	0.000	0.000
150	D	183	MET	0	0.052	0.027	40.188	0.005	0.005	0.000	0.000	0.000	0.000
151	D	184	ASN	0	-0.089	-0.020	39.566	0.002	0.002	0.000	0.000	0.000	0.000
152	D	185	ILE	0	0.000	-0.010	38.398	-0.009	-0.009	0.000	0.000	0.000	0.000
153	D	186	ASP	-1	-0.687	-0.810	35.947	-0.142	-0.142	0.000	0.000	0.000	0.000
154	D	187	VAL	0	-0.040	-0.022	31.580	0.007	0.007	0.000	0.000	0.000	0.000
155	D	188	ILE	0	0.010	0.016	29.842	-0.014	-0.014	0.000	0.000	0.000	0.000
156	D	189	VAL	0	-0.047	-0.027	26.229	0.015	0.015	0.000	0.000	0.000	0.000
157	D	190	GLY	0	0.031	0.007	27.252	-0.009	-0.009	0.000	0.000	0.000	0.000
158	D	191	ASN	0	-0.050	-0.020	23.399	-0.014	-0.014	0.000	0.000	0.000	0.000
159	D	192	VAL	0	-0.007	0.007	19.658	0.007	0.007	0.000	0.000	0.000	0.000
160	D	193	VAL	0	0.008	-0.014	15.623	0.008	0.008	0.000	0.000	0.000	0.000
161	D	194	THR	0	-0.017	-0.035	13.516	-0.041	-0.041	0.000	0.000	0.000	0.000
162	D	195	GLU	-1	-0.732	-0.847	13.110	-0.987	-0.987	0.000	0.000	0.000	0.000
163	D	196	GLU	-1	-0.803	-0.888	13.159	-0.791	-0.791	0.000	0.000	0.000	0.000
164	D	197	ALA	0	-0.005	-0.004	16.375	0.073	0.073	0.000	0.000	0.000	0.000
165	D	198	THR	0	-0.014	-0.026	18.640	0.037	0.037	0.000	0.000	0.000	0.000
166	D	199	LYS	1	0.832	0.908	15.898	0.705	0.705	0.000	0.000	0.000	0.000
167	D	200	GLU	-1	-0.814	-0.876	20.523	-0.228	-0.228	0.000	0.000	0.000	0.000
168	D	201	LEU	0	-0.015	-0.010	22.340	0.041	0.041	0.000	0.000	0.000	0.000
169	D	202	ILE	0	-0.007	0.003	23.863	0.028	0.028	0.000	0.000	0.000	0.000
170	D	203	GLU	-1	-0.944	-0.975	22.947	-0.318	-0.318	0.000	0.000	0.000	0.000
171	D	204	ASN	0	-0.074	-0.052	25.619	0.041	0.041	0.000	0.000	0.000	0.000
172	D	205	GLY	0	0.007	0.004	28.712	0.018	0.018	0.000	0.000	0.000	0.000
173	D	206	ALA	0	-0.015	-0.006	27.144	0.013	0.013	0.000	0.000	0.000	0.000
174	D	207	ASP	-1	-0.761	-0.870	29.203	-0.165	-0.165	0.000	0.000	0.000	0.000
175	D	208	GLY	0	0.040	0.002	29.311	0.002	0.002	0.000	0.000	0.000	0.000
176	D	209	ILE	0	-0.029	-0.007	23.205	0.006	0.006	0.000	0.000	0.000	0.000
177	D	210	LYS	1	0.811	0.900	26.314	0.120	0.120	0.000	0.000	0.000	0.000
178	D	211	VAL	0	-0.009	-0.007	21.343	-0.017	-0.017	0.000	0.000	0.000	0.000
179	D	212	GLY	0	0.068	0.049	21.213	0.017	0.017	0.000	0.000	0.000	0.000
180	D	213	ILE	0	-0.025	0.007	19.016	0.013	0.013	0.000	0.000	0.000	0.000
181	D	223	ILE	0	0.018	-0.006	20.515	-0.007	-0.007	0.000	0.000	0.000	0.000
182	D	224	VAL	0	-0.001	-0.005	21.688	0.029	0.029	0.000	0.000	0.000	0.000
183	D	225	ALA	0	0.032	0.013	21.127	0.017	0.017	0.000	0.000	0.000	0.000
184	D	226	GLY	0	-0.031	-0.009	17.730	0.018	0.018	0.000	0.000	0.000	0.000
185	D	227	VAL	0	-0.023	-0.006	15.581	0.023	0.023	0.000	0.000	0.000	0.000
186	D	228	GLY	0	0.005	-0.008	15.392	0.002	0.002	0.000	0.000	0.000	0.000
187	D	229	VAL	0	-0.036	-0.015	13.195	-0.025	-0.025	0.000	0.000	0.000	0.000
188	D	230	PRO	0	-0.040	-0.010	13.870	0.039	0.039	0.000	0.000	0.000	0.000
189	D	231	GLN	0	0.044	0.006	16.826	-0.086	-0.086	0.000	0.000	0.000	0.000
190	D	232	ILE	0	-0.004	0.012	18.882	-0.009	-0.009	0.000	0.000	0.000	0.000
191	D	233	THR	0	0.042	0.006	12.964	-0.006	-0.006	0.000	0.000	0.000	0.000
192	D	234	ALA	0	-0.031	0.000	15.940	-0.077	-0.077	0.000	0.000	0.000	0.000
193	D	235	ILE	0	-0.005	0.001	17.434	-0.017	-0.017	0.000	0.000	0.000	0.000
194	D	236	GLU	-1	-0.793	-0.849	16.381	-0.646	-0.646	0.000	0.000	0.000	0.000
195	D	237	LYS	1	0.867	0.935	10.881	1.321	1.321	0.000	0.000	0.000	0.000
196	D	238	CYS	0	-0.025	0.002	16.166	0.008	0.008	0.000	0.000	0.000	0.000
197	D	239	SER	0	0.050	-0.007	19.084	0.044	0.044	0.000	0.000	0.000	0.000
198	D	240	SER	0	-0.122	-0.054	17.427	0.015	0.015	0.000	0.000	0.000	0.000
199	D	241	VAL	0	-0.047	-0.021	18.107	-0.005	-0.005	0.000	0.000	0.000	0.000
200	D	242	ALA	0	0.003	-0.003	20.851	0.034	0.034	0.000	0.000	0.000	0.000
201	D	243	SER	0	0.047	0.020	23.745	0.044	0.044	0.000	0.000	0.000	0.000
202	D	244	LYS	1	0.855	0.958	24.971	0.299	0.299	0.000	0.000	0.000	0.000
203	D	245	PHE	0	-0.016	-0.033	23.820	0.030	0.030	0.000	0.000	0.000	0.000
204	D	246	GLY	0	0.033	0.018	28.290	-0.003	-0.003	0.000	0.000	0.000	0.000
205	D	247	ILE	0	-0.025	-0.004	27.093	0.021	0.021	0.000	0.000	0.000	0.000
206	D	248	PRO	0	-0.023	0.019	27.661	-0.018	-0.018	0.000	0.000	0.000	0.000
207	D	249	ILE	0	0.010	-0.002	22.473	-0.002	-0.002	0.000	0.000	0.000	0.000
208	D	250	ILE	0	-0.001	0.005	26.699	0.011	0.011	0.000	0.000	0.000	0.000
209	D	251	ALA	0	0.044	0.023	25.427	-0.004	-0.004	0.000	0.000	0.000	0.000
210	D	252	ASP	-1	-0.766	-0.894	25.736	-0.099	-0.099	0.000	0.000	0.000	0.000
211	D	253	GLY	0	0.009	0.016	25.617	-0.005	-0.005	0.000	0.000	0.000	0.000
212	D	254	GLY	0	-0.017	-0.027	25.359	-0.017	-0.017	0.000	0.000	0.000	0.000
213	D	255	ILE	0	-0.033	-0.009	26.331	0.001	0.001	0.000	0.000	0.000	0.000
214	D	256	ARG	1	0.667	0.784	27.494	0.115	0.115	0.000	0.000	0.000	0.000
215	D	257	TYR	0	0.011	0.000	30.723	0.009	0.009	0.000	0.000	0.000	0.000
216	D	258	SER	0	-0.002	-0.021	32.124	-0.009	-0.009	0.000	0.000	0.000	0.000
217	D	259	GLY	0	0.013	0.012	31.487	-0.007	-0.007	0.000	0.000	0.000	0.000
218	D	260	ASP	-1	-0.762	-0.857	27.884	-0.138	-0.138	0.000	0.000	0.000	0.000
219	D	261	ILE	0	0.007	-0.007	27.908	-0.018	-0.018	0.000	0.000	0.000	0.000
220	D	262	GLY	0	0.025	0.018	29.875	-0.010	-0.010	0.000	0.000	0.000	0.000
221	D	263	LYS	1	0.879	0.930	24.997	0.157	0.157	0.000	0.000	0.000	0.000
222	D	264	ALA	0	0.007	0.001	24.953	-0.025	-0.025	0.000	0.000	0.000	0.000
223	D	265	LEU	0	-0.011	-0.005	25.678	-0.020	-0.020	0.000	0.000	0.000	0.000
224	D	266	ALA	0	0.014	-0.004	26.771	-0.012	-0.012	0.000	0.000	0.000	0.000
225	D	267	VAL	0	-0.049	-0.011	20.625	-0.017	-0.017	0.000	0.000	0.000	0.000
226	D	268	GLY	0	0.018	0.010	22.659	-0.040	-0.040	0.000	0.000	0.000	0.000
227	D	269	ALA	0	-0.040	-0.001	24.968	0.011	0.011	0.000	0.000	0.000	0.000
228	D	270	SER	0	0.001	-0.011	26.595	0.007	0.007	0.000	0.000	0.000	0.000
229	D	271	SER	0	-0.024	0.003	29.838	0.019	0.019	0.000	0.000	0.000	0.000
230	D	272	VAL	0	-0.011	-0.011	29.032	-0.015	-0.015	0.000	0.000	0.000	0.000
231	D	273	MET	0	-0.034	0.022	30.121	0.009	0.009	0.000	0.000	0.000	0.000
232	D	274	ILE	0	0.005	-0.003	30.802	0.000	0.000	0.000	0.000	0.000	0.000
233	D	275	GLY	0	0.094	0.036	33.027	0.005	0.005	0.000	0.000	0.000	0.000
234	D	276	SER	0	0.000	0.006	32.582	0.007	0.007	0.000	0.000	0.000	0.000
235	D	277	ILE	0	0.012	-0.006	34.271	0.008	0.008	0.000	0.000	0.000	0.000
236	D	278	LEU	0	0.054	0.019	36.095	0.002	0.002	0.000	0.000	0.000	0.000
237	D	279	ALA	0	-0.007	0.002	37.185	0.004	0.004	0.000	0.000	0.000	0.000
238	D	280	GLY	0	0.009	0.024	39.178	0.003	0.003	0.000	0.000	0.000	0.000
239	D	281	THR	0	-0.010	-0.015	41.990	0.002	0.002	0.000	0.000	0.000	0.000
240	D	282	GLU	-1	-0.790	-0.864	44.238	-0.024	-0.024	0.000	0.000	0.000	0.000
241	D	283	GLU	-1	-0.789	-0.907	45.682	-0.044	-0.044	0.000	0.000	0.000	0.000
242	D	284	SER	0	-0.049	-0.018	42.438	-0.001	-0.001	0.000	0.000	0.000	0.000
243	D	285	PRO	0	0.060	0.031	42.794	0.002	0.002	0.000	0.000	0.000	0.000
244	D	286	GLY	0	-0.071	-0.011	45.282	0.003	0.003	0.000	0.000	0.000	0.000
245	D	287	GLU	-1	-0.826	-0.916	46.593	-0.016	-0.016	0.000	0.000	0.000	0.000
246	D	288	LYS	1	0.827	0.885	48.980	0.022	0.022	0.000	0.000	0.000	0.000
247	D	289	GLU	-1	-0.911	-0.957	47.286	0.002	0.002	0.000	0.000	0.000	0.000
248	D	290	LEU	0	-0.003	-0.021	50.999	-0.001	-0.001	0.000	0.000	0.000	0.000
249	D	291	ILE	0	-0.014	-0.005	49.997	0.001	0.001	0.000	0.000	0.000	0.000
250	D	292	GLY	0	0.024	-0.001	51.874	0.000	0.000	0.000	0.000	0.000	0.000
251	D	293	ASP	-1	-0.923	-0.946	49.110	0.003	0.003	0.000	0.000	0.000	0.000
252	D	294	THR	0	-0.035	-0.019	46.461	-0.004	-0.004	0.000	0.000	0.000	0.000
253	D	295	VAL	0	0.004	0.008	48.135	0.000	0.000	0.000	0.000	0.000	0.000
254	D	296	TYR	0	-0.031	-0.015	43.417	-0.002	-0.002	0.000	0.000	0.000	0.000
255	D	297	LYS	1	0.759	0.903	44.500	0.027	0.027	0.000	0.000	0.000	0.000
256	D	298	TYR	0	0.021	0.011	44.954	0.002	0.002	0.000	0.000	0.000	0.000
257	D	334	ARG	1	0.990	1.002	39.696	-0.007	-0.007	0.000	0.000	0.000	0.000
258	D	335	VAL	0	-0.055	-0.027	39.191	0.002	0.002	0.000	0.000	0.000	0.000
259	D	336	LYS	1	0.811	0.897	41.170	0.016	0.016	0.000	0.000	0.000	0.000
260	D	337	TYR	0	-0.044	-0.045	42.521	-0.004	-0.004	0.000	0.000	0.000	0.000
261	D	338	LYS	1	0.848	0.913	37.797	0.039	0.039	0.000	0.000	0.000	0.000
262	D	339	GLY	0	0.042	0.043	44.038	-0.003	-0.003	0.000	0.000	0.000	0.000
263	D	340	GLU	-1	-0.885	-0.945	46.218	-0.039	-0.039	0.000	0.000	0.000	0.000
264	D	341	MET	0	-0.022	-0.010	42.316	-0.005	-0.005	0.000	0.000	0.000	0.000
265	D	342	GLU	-1	-0.774	-0.862	43.548	-0.060	-0.060	0.000	0.000	0.000	0.000
266	D	343	GLY	0	-0.003	0.009	45.062	-0.004	-0.004	0.000	0.000	0.000	0.000
267	D	344	VAL	0	-0.008	-0.007	39.112	-0.003	-0.003	0.000	0.000	0.000	0.000
268	D	345	VAL	0	0.028	0.004	40.198	-0.006	-0.006	0.000	0.000	0.000	0.000
269	D	346	TYR	0	0.006	0.014	40.933	-0.007	-0.007	0.000	0.000	0.000	0.000
270	D	347	GLN	0	0.007	-0.007	37.945	-0.005	-0.005	0.000	0.000	0.000	0.000
271	D	348	LEU	0	-0.023	0.012	35.020	-0.006	-0.006	0.000	0.000	0.000	0.000
272	D	349	VAL	0	0.051	0.014	37.474	-0.008	-0.008	0.000	0.000	0.000	0.000
273	D	350	GLY	0	-0.009	0.001	39.488	-0.005	-0.005	0.000	0.000	0.000	0.000
274	D	351	GLY	0	-0.023	-0.015	37.166	-0.002	-0.002	0.000	0.000	0.000	0.000
275	D	352	LEU	0	0.009	0.002	34.098	-0.007	-0.007	0.000	0.000	0.000	0.000
276	D	353	ARG	1	0.931	0.960	36.030	0.096	0.096	0.000	0.000	0.000	0.000
277	D	354	SER	0	-0.015	-0.005	37.976	0.000	0.000	0.000	0.000	0.000	0.000
278	D	355	CYS	0	-0.064	-0.020	32.122	-0.006	-0.006	0.000	0.000	0.000	0.000
279	D	356	MET	0	-0.016	-0.001	34.233	-0.007	-0.007	0.000	0.000	0.000	0.000
280	D	357	GLY	0	0.037	0.032	35.584	-0.003	-0.003	0.000	0.000	0.000	0.000
281	D	358	TYR	0	-0.038	-0.020	34.934	0.001	0.001	0.000	0.000	0.000	0.000
282	D	359	LEU	0	0.024	0.021	29.711	-0.003	-0.003	0.000	0.000	0.000	0.000
283	D	360	GLY	0	0.054	0.048	34.211	-0.009	-0.009	0.000	0.000	0.000	0.000
284	D	361	SER	0	-0.081	-0.042	33.849	-0.009	-0.009	0.000	0.000	0.000	0.000
285	D	362	ALA	0	0.025	-0.001	36.171	0.005	0.005	0.000	0.000	0.000	0.000
286	D	363	SER	0	0.010	-0.022	36.554	0.007	0.007	0.000	0.000	0.000	0.000
287	D	364	ILE	0	0.066	0.023	31.445	-0.006	-0.006	0.000	0.000	0.000	0.000
288	D	365	GLU	-1	-0.827	-0.890	31.786	-0.194	-0.194	0.000	0.000	0.000	0.000
289	D	366	GLU	-1	-0.890	-0.911	32.399	-0.202	-0.202	0.000	0.000	0.000	0.000
290	D	367	LEU	0	0.029	0.020	30.041	-0.008	-0.008	0.000	0.000	0.000	0.000
291	D	368	TRP	0	-0.028	-0.007	27.712	-0.012	-0.012	0.000	0.000	0.000	0.000
292	D	369	LYS	1	0.774	0.871	27.543	0.193	0.193	0.000	0.000	0.000	0.000
293	D	370	LYS	1	0.830	0.915	29.481	0.170	0.170	0.000	0.000	0.000	0.000
294	D	371	SER	0	0.002	-0.013	26.985	0.013	0.013	0.000	0.000	0.000	0.000
295	D	372	SER	0	-0.016	-0.002	24.851	0.000	0.000	0.000	0.000	0.000	0.000
296	D	373	TYR	0	-0.058	-0.068	18.108	0.033	0.033	0.000	0.000	0.000	0.000
297	D	374	VAL	0	-0.001	0.005	22.607	-0.019	-0.019	0.000	0.000	0.000	0.000
298	D	375	GLU	-1	-0.817	-0.909	16.339	-0.388	-0.388	0.000	0.000	0.000	0.000
299	D	376	ILE	0	-0.027	-0.011	20.854	0.025	0.025	0.000	0.000	0.000	0.000
300	D	377	THR	0	0.014	0.020	20.925	0.012	0.012	0.000	0.000	0.000	0.000
301	D	378	THR	0	-0.092	-0.054	21.871	0.038	0.038	0.000	0.000	0.000	0.000

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