FMO DATABASE

FMODB ID: G6RJ1

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	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	-4091091.294835
FMO2-HF: Nuclear repulsion	3977537.637102
FMO2-HF: Total energy	-113553.657734
FMO2-MP2: Total energy	-113883.360419

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.
-16.294	-9.632	1.486	-3.716	-4.432	0.015

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 : 0.009 / 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	D	5	ASN	0	-0.073	-0.035	2.456	-8.645	-3.857	1.394	-2.706	-3.476	0.025
4	D	6	ILE	0	0.042	0.025	2.956	-6.802	-4.928	0.092	-1.010	-0.956	-0.010
5	D	7	GLY	0	0.038	0.015	5.564	-0.659	-0.659	0.000	0.000	0.000	0.000
6	D	8	LYS	1	0.781	0.891	7.347	0.600	0.600	0.000	0.000	0.000	0.000
7	D	9	GLY	0	0.022	0.010	10.804	-0.083	-0.083	0.000	0.000	0.000	0.000
8	D	10	LEU	0	-0.021	-0.002	13.328	0.111	0.111	0.000	0.000	0.000	0.000
9	D	11	THR	0	-0.005	-0.027	16.985	-0.011	-0.011	0.000	0.000	0.000	0.000
10	D	12	PHE	0	0.054	0.007	20.278	-0.013	-0.013	0.000	0.000	0.000	0.000
11	D	13	GLU	-1	-0.817	-0.876	23.507	-0.067	-0.067	0.000	0.000	0.000	0.000
12	D	14	ASP	-1	-0.813	-0.887	18.409	-0.148	-0.148	0.000	0.000	0.000	0.000
13	D	15	ILE	0	-0.019	0.011	20.566	-0.012	-0.012	0.000	0.000	0.000	0.000
14	D	16	LEU	0	-0.023	-0.011	23.173	0.022	0.022	0.000	0.000	0.000	0.000
15	D	17	LEU	0	0.000	-0.008	25.984	-0.019	-0.019	0.000	0.000	0.000	0.000
16	D	18	VAL	0	-0.028	-0.012	27.195	0.016	0.016	0.000	0.000	0.000	0.000
17	D	19	PRO	0	-0.032	-0.019	29.812	-0.003	-0.003	0.000	0.000	0.000	0.000
18	D	20	ASN	0	0.003	0.001	31.901	-0.002	-0.002	0.000	0.000	0.000	0.000
19	D	21	TYR	0	-0.042	-0.010	34.940	0.011	0.011	0.000	0.000	0.000	0.000
20	D	22	SER	0	-0.013	-0.020	38.362	-0.003	-0.003	0.000	0.000	0.000	0.000
21	D	23	GLU	-1	-0.921	-0.963	40.500	-0.119	-0.119	0.000	0.000	0.000	0.000
22	D	24	VAL	0	-0.029	0.002	40.328	0.006	0.006	0.000	0.000	0.000	0.000
23	D	25	LEU	0	-0.022	-0.019	42.595	0.001	0.001	0.000	0.000	0.000	0.000
24	D	26	PRO	0	0.011	-0.012	42.108	-0.001	-0.001	0.000	0.000	0.000	0.000
25	D	27	ARG	1	0.809	0.889	43.159	0.071	0.071	0.000	0.000	0.000	0.000
26	D	28	GLU	-1	-0.750	-0.876	45.005	-0.082	-0.082	0.000	0.000	0.000	0.000
27	D	29	VAL	0	-0.030	0.014	38.963	-0.002	-0.002	0.000	0.000	0.000	0.000
28	D	30	SER	0	0.003	-0.002	40.359	0.007	0.007	0.000	0.000	0.000	0.000
29	D	31	LEU	0	-0.027	-0.034	38.541	-0.006	-0.006	0.000	0.000	0.000	0.000
30	D	32	GLU	-1	-0.850	-0.911	38.491	-0.093	-0.093	0.000	0.000	0.000	0.000
31	D	33	THR	0	-0.014	-0.001	33.973	-0.011	-0.011	0.000	0.000	0.000	0.000
32	D	34	LYS	1	0.869	0.934	33.013	0.168	0.168	0.000	0.000	0.000	0.000
33	D	35	LEU	0	-0.020	0.004	34.053	-0.006	-0.006	0.000	0.000	0.000	0.000
34	D	36	THR	0	-0.033	-0.048	33.268	-0.005	-0.005	0.000	0.000	0.000	0.000
35	D	37	LYS	1	0.794	0.888	33.806	0.113	0.113	0.000	0.000	0.000	0.000
36	D	38	ASN	0	-0.036	-0.024	35.924	-0.003	-0.003	0.000	0.000	0.000	0.000
37	D	39	VAL	0	0.008	0.027	38.286	0.007	0.007	0.000	0.000	0.000	0.000
38	D	40	SER	0	-0.046	-0.025	37.914	-0.007	-0.007	0.000	0.000	0.000	0.000
39	D	41	LEU	0	-0.012	-0.006	36.352	0.008	0.008	0.000	0.000	0.000	0.000
40	D	42	LYS	1	0.901	0.943	39.734	0.071	0.071	0.000	0.000	0.000	0.000
41	D	43	ILE	0	-0.020	-0.002	39.742	-0.002	-0.002	0.000	0.000	0.000	0.000
42	D	44	PRO	0	-0.003	0.002	34.541	0.002	0.002	0.000	0.000	0.000	0.000
43	D	45	LEU	0	-0.044	-0.026	34.576	-0.005	-0.005	0.000	0.000	0.000	0.000
44	D	46	ILE	0	0.018	0.011	33.151	0.005	0.005	0.000	0.000	0.000	0.000
45	D	47	SER	0	0.028	-0.018	35.523	-0.001	-0.001	0.000	0.000	0.000	0.000
46	D	48	SER	0	-0.005	0.001	32.564	0.000	0.000	0.000	0.000	0.000	0.000
47	D	49	ALA	0	0.049	0.055	34.341	0.005	0.005	0.000	0.000	0.000	0.000
48	D	50	MET	0	-0.057	-0.046	32.660	0.004	0.004	0.000	0.000	0.000	0.000
49	D	51	ASP	-1	-0.792	-0.899	36.754	0.004	0.004	0.000	0.000	0.000	0.000
50	D	52	THR	0	-0.058	-0.027	37.613	0.001	0.001	0.000	0.000	0.000	0.000
51	D	53	VAL	0	-0.094	-0.038	37.033	0.000	0.000	0.000	0.000	0.000	0.000
52	D	54	THR	0	0.023	0.002	38.671	-0.002	-0.002	0.000	0.000	0.000	0.000
53	D	55	GLU	-1	-0.811	-0.902	41.471	-0.009	-0.009	0.000	0.000	0.000	0.000
54	D	56	HIS	0	-0.007	-0.019	44.819	-0.004	-0.004	0.000	0.000	0.000	0.000
55	D	57	LEU	0	-0.015	-0.015	47.604	-0.004	-0.004	0.000	0.000	0.000	0.000
56	D	58	MET	0	0.017	0.030	42.214	-0.004	-0.004	0.000	0.000	0.000	0.000
57	D	59	ALA	0	0.025	-0.005	43.792	-0.004	-0.004	0.000	0.000	0.000	0.000
58	D	60	VAL	0	0.014	0.013	44.773	-0.003	-0.003	0.000	0.000	0.000	0.000
59	D	61	GLY	0	0.019	-0.011	46.688	-0.003	-0.003	0.000	0.000	0.000	0.000
60	D	62	MET	0	-0.025	-0.010	40.359	-0.005	-0.005	0.000	0.000	0.000	0.000
61	D	63	ALA	0	0.020	0.028	43.302	-0.005	-0.005	0.000	0.000	0.000	0.000
62	D	64	ARG	1	0.828	0.899	45.157	0.039	0.039	0.000	0.000	0.000	0.000
63	D	65	LEU	0	-0.028	-0.017	44.991	0.000	0.000	0.000	0.000	0.000	0.000
64	D	66	GLY	0	0.018	0.001	43.349	-0.003	-0.003	0.000	0.000	0.000	0.000
65	D	67	GLY	0	0.012	0.026	40.168	-0.006	-0.006	0.000	0.000	0.000	0.000
66	D	68	ILE	0	0.025	0.013	38.079	0.004	0.004	0.000	0.000	0.000	0.000
67	D	69	GLY	0	0.034	-0.002	39.652	0.000	0.000	0.000	0.000	0.000	0.000
68	D	70	ILE	0	-0.081	-0.028	35.536	0.001	0.001	0.000	0.000	0.000	0.000
69	D	71	ILE	0	0.043	0.030	38.672	0.003	0.003	0.000	0.000	0.000	0.000
70	D	72	HIS	0	0.020	-0.006	38.145	-0.003	-0.003	0.000	0.000	0.000	0.000
71	D	73	LYS	1	0.888	0.935	34.876	0.001	0.001	0.000	0.000	0.000	0.000
72	D	74	ASN	0	-0.103	-0.053	37.694	0.003	0.003	0.000	0.000	0.000	0.000
73	D	75	MET	0	0.035	0.022	41.233	0.001	0.001	0.000	0.000	0.000	0.000
74	D	76	ASP	-1	-0.864	-0.901	44.476	-0.002	-0.002	0.000	0.000	0.000	0.000
75	D	77	MET	0	0.020	0.001	45.448	-0.003	-0.003	0.000	0.000	0.000	0.000
76	D	78	GLU	-1	-0.848	-0.937	46.993	-0.013	-0.013	0.000	0.000	0.000	0.000
77	D	79	SER	0	-0.040	-0.034	47.909	-0.002	-0.002	0.000	0.000	0.000	0.000
78	D	80	GLN	0	0.084	0.029	40.813	0.000	0.000	0.000	0.000	0.000	0.000
79	D	81	VAL	0	-0.057	-0.020	45.932	-0.004	-0.004	0.000	0.000	0.000	0.000
80	D	82	ASN	0	-0.017	-0.003	48.415	-0.003	-0.003	0.000	0.000	0.000	0.000
81	D	83	GLU	-1	-0.784	-0.892	45.314	-0.021	-0.021	0.000	0.000	0.000	0.000
82	D	84	VAL	0	0.015	-0.005	44.520	-0.002	-0.002	0.000	0.000	0.000	0.000
83	D	85	LEU	0	-0.011	-0.006	47.341	-0.002	-0.002	0.000	0.000	0.000	0.000
84	D	86	LYS	1	0.836	0.912	50.683	0.020	0.020	0.000	0.000	0.000	0.000
85	D	87	VAL	0	-0.015	0.006	46.810	0.000	0.000	0.000	0.000	0.000	0.000
86	D	88	LYS	1	0.760	0.864	46.167	0.051	0.051	0.000	0.000	0.000	0.000
87	D	89	ASN	0	-0.040	-0.025	50.772	-0.002	-0.002	0.000	0.000	0.000	0.000
88	D	90	TRP	0	0.058	0.027	51.671	0.002	0.002	0.000	0.000	0.000	0.000
89	D	91	ILE	0	-0.024	0.005	56.212	0.000	0.000	0.000	0.000	0.000	0.000
90	D	123	ALA	0	0.009	-0.011	57.120	0.000	0.000	0.000	0.000	0.000	0.000
91	D	124	TYR	0	-0.094	-0.062	52.327	-0.001	-0.001	0.000	0.000	0.000	0.000
92	D	125	SER	0	-0.020	-0.017	51.798	-0.002	-0.002	0.000	0.000	0.000	0.000
93	D	126	ASN	0	-0.051	-0.034	44.923	-0.002	-0.002	0.000	0.000	0.000	0.000
94	D	127	GLU	-1	-0.794	-0.876	48.456	-0.048	-0.048	0.000	0.000	0.000	0.000
95	D	128	ASN	0	-0.092	-0.037	42.161	-0.001	-0.001	0.000	0.000	0.000	0.000
96	D	129	LEU	0	0.043	0.026	46.338	0.003	0.003	0.000	0.000	0.000	0.000
97	D	130	ASP	-1	-0.845	-0.919	46.641	-0.061	-0.061	0.000	0.000	0.000	0.000
98	D	131	ASN	0	-0.052	-0.024	47.933	0.001	0.001	0.000	0.000	0.000	0.000
99	D	132	LYS	1	0.921	0.956	49.519	0.050	0.050	0.000	0.000	0.000	0.000
100	D	133	GLY	0	-0.004	-0.007	51.718	0.003	0.003	0.000	0.000	0.000	0.000
101	D	134	ARG	1	0.852	0.920	50.542	0.047	0.047	0.000	0.000	0.000	0.000
102	D	135	LEU	0	0.059	0.049	48.308	-0.001	-0.001	0.000	0.000	0.000	0.000
103	D	136	ARG	1	0.848	0.912	43.351	0.071	0.071	0.000	0.000	0.000	0.000
104	D	137	VAL	0	-0.030	-0.015	43.088	0.002	0.002	0.000	0.000	0.000	0.000
105	D	138	GLY	0	0.049	0.013	39.675	-0.005	-0.005	0.000	0.000	0.000	0.000
106	D	139	ALA	0	-0.002	0.002	39.070	0.005	0.005	0.000	0.000	0.000	0.000
107	D	140	ALA	0	0.016	0.030	35.559	-0.007	-0.007	0.000	0.000	0.000	0.000
108	D	141	ILE	0	0.010	-0.006	35.417	0.007	0.007	0.000	0.000	0.000	0.000
109	D	142	GLY	0	-0.006	-0.005	34.184	-0.002	-0.002	0.000	0.000	0.000	0.000
110	D	143	VAL	0	0.012	0.002	30.725	0.002	0.002	0.000	0.000	0.000	0.000
111	D	144	ASN	0	0.007	0.022	32.431	-0.001	-0.001	0.000	0.000	0.000	0.000
112	D	145	GLU	-1	-0.789	-0.887	35.031	-0.012	-0.012	0.000	0.000	0.000	0.000
113	D	146	ILE	0	-0.005	-0.020	37.654	-0.006	-0.006	0.000	0.000	0.000	0.000
114	D	147	GLU	-1	-0.796	-0.880	40.177	-0.024	-0.024	0.000	0.000	0.000	0.000
115	D	148	ARG	1	0.831	0.881	39.108	0.011	0.011	0.000	0.000	0.000	0.000
116	D	149	ALA	0	-0.015	-0.006	39.309	-0.003	-0.003	0.000	0.000	0.000	0.000
117	D	150	LYS	1	0.827	0.901	41.299	0.020	0.020	0.000	0.000	0.000	0.000
118	D	151	LEU	0	0.013	0.002	44.643	-0.002	-0.002	0.000	0.000	0.000	0.000
119	D	152	LEU	0	-0.024	-0.001	41.268	0.000	0.000	0.000	0.000	0.000	0.000
120	D	153	VAL	0	-0.023	-0.021	41.968	-0.002	-0.002	0.000	0.000	0.000	0.000
121	D	154	GLU	-1	-0.926	-0.965	44.802	-0.033	-0.033	0.000	0.000	0.000	0.000
122	D	155	ALA	0	-0.049	-0.007	48.060	0.000	0.000	0.000	0.000	0.000	0.000
123	D	156	GLY	0	-0.020	-0.004	47.727	0.000	0.000	0.000	0.000	0.000	0.000
124	D	157	VAL	0	-0.014	0.002	41.882	0.000	0.000	0.000	0.000	0.000	0.000
125	D	158	ASP	-1	-0.796	-0.869	42.169	-0.063	-0.063	0.000	0.000	0.000	0.000
126	D	159	VAL	0	-0.004	-0.004	36.076	-0.006	-0.006	0.000	0.000	0.000	0.000
127	D	160	ILE	0	-0.007	-0.002	37.026	0.007	0.007	0.000	0.000	0.000	0.000
128	D	161	VAL	0	0.005	-0.014	31.872	-0.007	-0.007	0.000	0.000	0.000	0.000
129	D	162	LEU	0	-0.029	-0.025	30.651	0.010	0.010	0.000	0.000	0.000	0.000
130	D	163	ASP	-1	-0.832	-0.912	29.852	-0.064	-0.064	0.000	0.000	0.000	0.000
131	D	164	SER	0	0.000	-0.009	27.080	0.017	0.017	0.000	0.000	0.000	0.000
132	D	165	ALA	0	-0.024	-0.014	25.731	-0.012	-0.012	0.000	0.000	0.000	0.000
133	D	166	HIS	0	-0.002	-0.005	18.876	0.004	0.004	0.000	0.000	0.000	0.000
134	D	167	GLY	0	0.017	0.014	23.363	0.009	0.009	0.000	0.000	0.000	0.000
135	D	168	HIS	0	0.012	0.004	17.229	0.008	0.008	0.000	0.000	0.000	0.000
136	D	169	SER	0	-0.002	-0.016	21.112	0.022	0.022	0.000	0.000	0.000	0.000
137	D	170	LEU	0	0.062	0.024	23.538	-0.013	-0.013	0.000	0.000	0.000	0.000
138	D	171	ASN	0	0.017	-0.020	26.251	-0.006	-0.006	0.000	0.000	0.000	0.000
139	D	172	ILE	0	-0.011	0.016	26.784	0.002	0.002	0.000	0.000	0.000	0.000
140	D	173	ILE	0	-0.017	0.012	24.115	-0.002	-0.002	0.000	0.000	0.000	0.000
141	D	174	ARG	1	0.819	0.911	27.661	0.016	0.016	0.000	0.000	0.000	0.000
142	D	175	THR	0	-0.011	-0.025	31.029	0.002	0.002	0.000	0.000	0.000	0.000
143	D	176	LEU	0	0.046	0.037	28.597	0.001	0.001	0.000	0.000	0.000	0.000
144	D	177	LYS	1	0.965	0.985	29.153	0.107	0.107	0.000	0.000	0.000	0.000
145	D	178	GLU	-1	-0.888	-0.927	34.640	-0.030	-0.030	0.000	0.000	0.000	0.000
146	D	179	ILE	0	-0.013	-0.009	35.712	0.006	0.006	0.000	0.000	0.000	0.000
147	D	180	LYS	1	0.835	0.913	34.528	0.103	0.103	0.000	0.000	0.000	0.000
148	D	181	SER	0	-0.075	-0.042	37.537	0.002	0.002	0.000	0.000	0.000	0.000
149	D	182	LYS	1	0.887	0.939	40.183	0.047	0.047	0.000	0.000	0.000	0.000
150	D	183	MET	0	0.048	0.041	40.643	0.002	0.002	0.000	0.000	0.000	0.000
151	D	184	ASN	0	-0.096	-0.035	40.415	0.001	0.001	0.000	0.000	0.000	0.000
152	D	185	ILE	0	0.029	0.010	38.800	-0.005	-0.005	0.000	0.000	0.000	0.000
153	D	186	ASP	-1	-0.711	-0.837	36.494	-0.116	-0.116	0.000	0.000	0.000	0.000
154	D	187	VAL	0	-0.012	-0.004	32.274	0.006	0.006	0.000	0.000	0.000	0.000
155	D	188	ILE	0	0.007	0.029	30.022	-0.011	-0.011	0.000	0.000	0.000	0.000
156	D	189	VAL	0	-0.005	-0.003	26.902	0.015	0.015	0.000	0.000	0.000	0.000
157	D	190	GLY	0	0.015	0.005	27.789	-0.008	-0.008	0.000	0.000	0.000	0.000
158	D	191	ASN	0	-0.057	-0.039	23.928	-0.017	-0.017	0.000	0.000	0.000	0.000
159	D	192	VAL	0	-0.006	0.012	20.117	0.012	0.012	0.000	0.000	0.000	0.000
160	D	193	VAL	0	0.008	-0.019	15.988	0.008	0.008	0.000	0.000	0.000	0.000
161	D	194	THR	0	-0.016	-0.018	14.119	-0.035	-0.035	0.000	0.000	0.000	0.000
162	D	195	GLU	-1	-0.727	-0.857	13.295	-0.882	-0.882	0.000	0.000	0.000	0.000
163	D	196	GLU	-1	-0.851	-0.936	13.304	-0.629	-0.629	0.000	0.000	0.000	0.000
164	D	197	ALA	0	-0.030	-0.009	16.647	0.058	0.058	0.000	0.000	0.000	0.000
165	D	198	THR	0	-0.007	-0.022	19.119	0.033	0.033	0.000	0.000	0.000	0.000
166	D	199	LYS	1	0.816	0.914	16.142	0.612	0.612	0.000	0.000	0.000	0.000
167	D	200	GLU	-1	-0.868	-0.922	20.515	-0.182	-0.182	0.000	0.000	0.000	0.000
168	D	201	LEU	0	-0.019	-0.015	22.374	0.038	0.038	0.000	0.000	0.000	0.000
169	D	202	ILE	0	-0.017	-0.015	24.590	0.022	0.022	0.000	0.000	0.000	0.000
170	D	203	GLU	-1	-0.892	-0.938	23.544	-0.261	-0.261	0.000	0.000	0.000	0.000
171	D	204	ASN	0	-0.103	-0.051	26.294	0.029	0.029	0.000	0.000	0.000	0.000
172	D	205	GLY	0	0.008	-0.001	29.574	0.015	0.015	0.000	0.000	0.000	0.000
173	D	206	ALA	0	-0.011	0.005	27.386	0.011	0.011	0.000	0.000	0.000	0.000
174	D	207	ASP	-1	-0.792	-0.897	29.490	-0.138	-0.138	0.000	0.000	0.000	0.000
175	D	208	GLY	0	0.037	0.001	29.613	0.009	0.009	0.000	0.000	0.000	0.000
176	D	209	ILE	0	-0.022	-0.020	23.447	0.004	0.004	0.000	0.000	0.000	0.000
177	D	210	LYS	1	0.812	0.921	26.609	0.074	0.074	0.000	0.000	0.000	0.000
178	D	211	VAL	0	0.005	0.000	21.598	-0.006	-0.006	0.000	0.000	0.000	0.000
179	D	212	GLY	0	0.046	0.022	21.953	0.012	0.012	0.000	0.000	0.000	0.000
180	D	213	ILE	0	-0.031	0.010	19.493	0.019	0.019	0.000	0.000	0.000	0.000
181	D	223	ILE	0	-0.001	-0.014	20.851	-0.007	-0.007	0.000	0.000	0.000	0.000
182	D	224	VAL	0	0.010	0.005	22.603	0.021	0.021	0.000	0.000	0.000	0.000
183	D	225	ALA	0	0.020	0.007	21.119	0.022	0.022	0.000	0.000	0.000	0.000
184	D	226	GLY	0	-0.025	-0.007	18.340	0.038	0.038	0.000	0.000	0.000	0.000
185	D	227	VAL	0	-0.021	-0.010	16.292	0.038	0.038	0.000	0.000	0.000	0.000
186	D	228	GLY	0	0.025	0.007	15.908	-0.011	-0.011	0.000	0.000	0.000	0.000
187	D	229	VAL	0	-0.037	-0.015	13.596	-0.006	-0.006	0.000	0.000	0.000	0.000
188	D	230	PRO	0	-0.038	-0.010	14.563	0.018	0.018	0.000	0.000	0.000	0.000
189	D	231	GLN	0	0.029	0.001	17.571	-0.071	-0.071	0.000	0.000	0.000	0.000
190	D	232	ILE	0	0.003	0.013	19.221	-0.012	-0.012	0.000	0.000	0.000	0.000
191	D	233	THR	0	0.050	0.024	13.262	0.000	0.000	0.000	0.000	0.000	0.000
192	D	234	ALA	0	0.002	0.021	15.971	-0.072	-0.072	0.000	0.000	0.000	0.000
193	D	235	ILE	0	0.021	0.017	17.836	-0.035	-0.035	0.000	0.000	0.000	0.000
194	D	236	GLU	-1	-0.815	-0.876	16.941	-0.537	-0.537	0.000	0.000	0.000	0.000
195	D	237	LYS	1	0.887	0.947	11.350	1.079	1.079	0.000	0.000	0.000	0.000
196	D	238	CYS	0	-0.053	-0.018	16.755	-0.008	-0.008	0.000	0.000	0.000	0.000
197	D	239	SER	0	0.081	0.014	19.629	0.035	0.035	0.000	0.000	0.000	0.000
198	D	240	SER	0	-0.114	-0.039	17.738	0.001	0.001	0.000	0.000	0.000	0.000
199	D	241	VAL	0	-0.031	-0.018	18.283	-0.015	-0.015	0.000	0.000	0.000	0.000
200	D	242	ALA	0	-0.032	-0.019	21.145	0.026	0.026	0.000	0.000	0.000	0.000
201	D	243	SER	0	0.090	0.049	23.971	0.039	0.039	0.000	0.000	0.000	0.000
202	D	244	LYS	1	0.856	0.959	25.336	0.257	0.257	0.000	0.000	0.000	0.000
203	D	245	PHE	0	-0.001	-0.033	24.258	0.028	0.028	0.000	0.000	0.000	0.000
204	D	246	GLY	0	0.013	0.013	28.544	-0.006	-0.006	0.000	0.000	0.000	0.000
205	D	247	ILE	0	-0.048	-0.028	27.455	0.021	0.021	0.000	0.000	0.000	0.000
206	D	248	PRO	0	0.004	0.025	27.716	-0.016	-0.016	0.000	0.000	0.000	0.000
207	D	249	ILE	0	0.018	-0.006	23.225	-0.003	-0.003	0.000	0.000	0.000	0.000
208	D	250	ILE	0	-0.013	0.000	27.341	0.010	0.010	0.000	0.000	0.000	0.000
209	D	251	ALA	0	0.037	0.012	26.064	-0.004	-0.004	0.000	0.000	0.000	0.000
210	D	252	ASP	-1	-0.781	-0.897	26.491	-0.057	-0.057	0.000	0.000	0.000	0.000
211	D	253	GLY	0	0.007	0.017	26.209	-0.002	-0.002	0.000	0.000	0.000	0.000
212	D	254	GLY	0	-0.002	-0.014	26.082	-0.011	-0.011	0.000	0.000	0.000	0.000
213	D	255	ILE	0	-0.044	-0.019	27.300	-0.002	-0.002	0.000	0.000	0.000	0.000
214	D	256	ARG	1	0.719	0.830	28.076	0.071	0.071	0.000	0.000	0.000	0.000
215	D	257	TYR	0	0.030	0.005	31.253	0.006	0.006	0.000	0.000	0.000	0.000
216	D	258	SER	0	0.030	0.006	32.587	-0.006	-0.006	0.000	0.000	0.000	0.000
217	D	259	GLY	0	-0.003	0.005	32.236	-0.008	-0.008	0.000	0.000	0.000	0.000
218	D	260	ASP	-1	-0.799	-0.893	28.575	-0.097	-0.097	0.000	0.000	0.000	0.000
219	D	261	ILE	0	0.007	-0.015	28.476	-0.016	-0.016	0.000	0.000	0.000	0.000
220	D	262	GLY	0	0.009	0.013	30.562	-0.008	-0.008	0.000	0.000	0.000	0.000
221	D	263	LYS	1	0.888	0.926	25.520	0.120	0.120	0.000	0.000	0.000	0.000
222	D	264	ALA	0	-0.002	0.007	25.683	-0.021	-0.021	0.000	0.000	0.000	0.000
223	D	265	LEU	0	-0.001	-0.003	26.239	-0.018	-0.018	0.000	0.000	0.000	0.000
224	D	266	ALA	0	-0.032	-0.020	27.387	-0.012	-0.012	0.000	0.000	0.000	0.000
225	D	267	VAL	0	-0.023	0.000	21.436	-0.017	-0.017	0.000	0.000	0.000	0.000
226	D	268	GLY	0	-0.002	0.000	23.456	-0.035	-0.035	0.000	0.000	0.000	0.000
227	D	269	ALA	0	-0.058	-0.007	25.224	0.013	0.013	0.000	0.000	0.000	0.000
228	D	270	SER	0	0.015	0.006	27.241	0.003	0.003	0.000	0.000	0.000	0.000
229	D	271	SER	0	-0.010	-0.013	30.246	0.015	0.015	0.000	0.000	0.000	0.000
230	D	272	VAL	0	0.006	-0.008	29.540	-0.012	-0.012	0.000	0.000	0.000	0.000
231	D	273	MET	0	-0.049	-0.010	30.487	0.007	0.007	0.000	0.000	0.000	0.000
232	D	274	ILE	0	-0.006	-0.003	31.556	0.002	0.002	0.000	0.000	0.000	0.000
233	D	275	GLY	0	0.083	0.023	33.242	0.005	0.005	0.000	0.000	0.000	0.000
234	D	276	SER	0	0.014	-0.001	33.138	0.003	0.003	0.000	0.000	0.000	0.000
235	D	277	ILE	0	0.015	0.008	34.803	0.007	0.007	0.000	0.000	0.000	0.000
236	D	278	LEU	0	0.039	0.013	36.495	0.000	0.000	0.000	0.000	0.000	0.000
237	D	279	ALA	0	-0.054	-0.028	37.559	0.003	0.003	0.000	0.000	0.000	0.000
238	D	280	GLY	0	0.050	0.027	39.452	0.001	0.001	0.000	0.000	0.000	0.000
239	D	281	THR	0	-0.039	-0.026	42.632	0.001	0.001	0.000	0.000	0.000	0.000
240	D	282	GLU	-1	-0.756	-0.846	44.845	-0.008	-0.008	0.000	0.000	0.000	0.000
241	D	283	GLU	-1	-0.837	-0.931	46.493	-0.025	-0.025	0.000	0.000	0.000	0.000
242	D	284	SER	0	-0.049	-0.007	43.408	-0.001	-0.001	0.000	0.000	0.000	0.000
243	D	285	PRO	0	0.024	0.004	43.324	0.002	0.002	0.000	0.000	0.000	0.000
244	D	286	GLY	0	-0.042	0.002	45.770	0.002	0.002	0.000	0.000	0.000	0.000
245	D	287	GLU	-1	-0.874	-0.956	47.369	-0.001	-0.001	0.000	0.000	0.000	0.000
246	D	288	LYS	1	0.803	0.868	50.208	0.005	0.005	0.000	0.000	0.000	0.000
247	D	289	GLU	-1	-0.928	-0.961	48.245	0.018	0.018	0.000	0.000	0.000	0.000
248	D	290	LEU	0	0.005	-0.017	51.669	-0.001	-0.001	0.000	0.000	0.000	0.000
249	D	291	ILE	0	-0.087	-0.049	51.020	-0.001	-0.001	0.000	0.000	0.000	0.000
250	D	292	GLY	0	0.068	0.026	52.405	0.001	0.001	0.000	0.000	0.000	0.000
251	D	293	ASP	-1	-0.933	-0.962	50.327	0.017	0.017	0.000	0.000	0.000	0.000
252	D	294	THR	0	-0.026	-0.002	47.221	-0.002	-0.002	0.000	0.000	0.000	0.000
253	D	295	VAL	0	0.010	0.015	48.937	0.000	0.000	0.000	0.000	0.000	0.000
254	D	296	TYR	0	-0.005	-0.009	43.982	-0.001	-0.001	0.000	0.000	0.000	0.000
255	D	297	LYS	1	0.800	0.918	45.220	0.008	0.008	0.000	0.000	0.000	0.000
256	D	298	TYR	0	0.011	0.026	45.645	0.002	0.002	0.000	0.000	0.000	0.000
257	D	334	ARG	1	1.007	0.998	39.934	-0.029	-0.029	0.000	0.000	0.000	0.000
258	D	335	VAL	0	-0.023	-0.009	39.938	0.002	0.002	0.000	0.000	0.000	0.000
259	D	336	LYS	1	0.836	0.938	41.936	-0.003	-0.003	0.000	0.000	0.000	0.000
260	D	337	TYR	0	-0.031	-0.030	43.384	-0.002	-0.002	0.000	0.000	0.000	0.000
261	D	338	LYS	1	0.833	0.900	38.008	0.014	0.014	0.000	0.000	0.000	0.000
262	D	339	GLY	0	0.041	0.029	44.441	-0.003	-0.003	0.000	0.000	0.000	0.000
263	D	340	GLU	-1	-0.885	-0.942	47.412	-0.021	-0.021	0.000	0.000	0.000	0.000
264	D	341	MET	0	-0.036	-0.007	43.351	-0.003	-0.003	0.000	0.000	0.000	0.000
265	D	342	GLU	-1	-0.765	-0.867	44.411	-0.043	-0.043	0.000	0.000	0.000	0.000
266	D	343	GLY	0	0.015	0.012	45.360	-0.004	-0.004	0.000	0.000	0.000	0.000
267	D	344	VAL	0	0.009	0.003	40.054	-0.003	-0.003	0.000	0.000	0.000	0.000
268	D	345	VAL	0	0.036	0.012	40.826	-0.005	-0.005	0.000	0.000	0.000	0.000
269	D	346	TYR	0	-0.005	0.004	41.724	-0.006	-0.006	0.000	0.000	0.000	0.000
270	D	347	GLN	0	-0.035	-0.029	38.478	-0.003	-0.003	0.000	0.000	0.000	0.000
271	D	348	LEU	0	-0.019	-0.005	35.644	-0.004	-0.004	0.000	0.000	0.000	0.000
272	D	349	VAL	0	0.040	0.023	37.802	-0.008	-0.008	0.000	0.000	0.000	0.000
273	D	350	GLY	0	-0.018	-0.005	39.896	-0.005	-0.005	0.000	0.000	0.000	0.000
274	D	351	GLY	0	-0.028	-0.023	37.484	-0.002	-0.002	0.000	0.000	0.000	0.000
275	D	352	LEU	0	0.040	0.006	33.902	-0.006	-0.006	0.000	0.000	0.000	0.000
276	D	353	ARG	1	0.897	0.950	36.672	0.078	0.078	0.000	0.000	0.000	0.000
277	D	354	SER	0	-0.026	-0.017	38.671	-0.002	-0.002	0.000	0.000	0.000	0.000
278	D	355	CYS	0	-0.067	-0.017	32.884	-0.004	-0.004	0.000	0.000	0.000	0.000
279	D	356	MET	0	-0.008	0.008	34.912	-0.007	-0.007	0.000	0.000	0.000	0.000
280	D	357	GLY	0	0.049	0.033	36.353	-0.003	-0.003	0.000	0.000	0.000	0.000
281	D	358	TYR	0	-0.023	-0.005	35.594	-0.003	-0.003	0.000	0.000	0.000	0.000
282	D	359	LEU	0	0.053	0.018	30.130	-0.002	-0.002	0.000	0.000	0.000	0.000
283	D	360	GLY	0	-0.011	0.015	34.659	-0.009	-0.009	0.000	0.000	0.000	0.000
284	D	361	SER	0	-0.041	-0.011	33.922	-0.010	-0.010	0.000	0.000	0.000	0.000
285	D	362	ALA	0	0.048	0.016	36.211	0.007	0.007	0.000	0.000	0.000	0.000
286	D	363	SER	0	0.002	-0.027	37.220	0.008	0.008	0.000	0.000	0.000	0.000
287	D	364	ILE	0	0.068	0.033	32.123	-0.008	-0.008	0.000	0.000	0.000	0.000
288	D	365	GLU	-1	-0.839	-0.906	32.378	-0.162	-0.162	0.000	0.000	0.000	0.000
289	D	366	GLU	-1	-0.895	-0.934	32.488	-0.183	-0.183	0.000	0.000	0.000	0.000
290	D	367	LEU	0	0.012	0.014	30.432	-0.006	-0.006	0.000	0.000	0.000	0.000
291	D	368	TRP	0	-0.025	0.004	27.853	-0.011	-0.011	0.000	0.000	0.000	0.000
292	D	369	LYS	1	0.757	0.869	27.706	0.169	0.169	0.000	0.000	0.000	0.000
293	D	370	LYS	1	0.821	0.901	29.472	0.149	0.149	0.000	0.000	0.000	0.000
294	D	371	SER	0	0.018	0.002	26.582	0.011	0.011	0.000	0.000	0.000	0.000
295	D	372	SER	0	-0.015	0.005	25.523	0.003	0.003	0.000	0.000	0.000	0.000
296	D	373	TYR	0	-0.066	-0.071	18.821	0.036	0.036	0.000	0.000	0.000	0.000
297	D	374	VAL	0	0.009	0.012	23.172	-0.024	-0.024	0.000	0.000	0.000	0.000
298	D	375	GLU	-1	-0.821	-0.915	16.955	-0.319	-0.319	0.000	0.000	0.000	0.000
299	D	376	ILE	0	-0.028	-0.021	21.479	0.017	0.017	0.000	0.000	0.000	0.000
300	D	377	THR	0	-0.014	0.006	20.936	0.014	0.014	0.000	0.000	0.000	0.000
301	D	378	THR	0	-0.037	-0.023	22.314	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)