FMO DATABASE

FMODB ID: 39ZLL

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

Total energy (hartree)

FMO2-HF: Electronic energy	-4070812.083722
FMO2-HF: Nuclear repulsion	3958052.287737
FMO2-HF: Total energy	-112759.795985
FMO2-MP2: Total energy	-113086.936542

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.
-3.646	-0.731	-0.008	-1.394	-1.512	0

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 : 0.041 / q_NPA : 0.006

Distance from base fragment(s) [Å]

Dist

Interaction energy by IFIE and PIEDA
[kcal/mol]

| Total | > | ES | > | EX | >
| CT+mix | > | DI(MP2) | >

Fragment charge [e]

FCHARGE q_Mulliken
q_NPA q(I=>J)

Residue

Res # RES

Sort

Graph Options

X Axis Label
Y Axis Max Y Axis Min
Display ES EX CT+mix DI(MP2)

frag_NumFragment number.	ChainChain species.	Res #Residue number.	RES3-letter code of amino acid residue, ligand and solvent molecule.	FCHARGEFormal charge [e].	q_MullikenFragment charge evaluated by Mulliken charge [e].	q_NPAFragment charge evaluated by natural population analysis(NPA) charge [e].	DISTDistance from Ligand [Å].	TotalIFIE at MP2 level [kcal/mol].	ESElectro static interaction energy by PIEDA [kcal/mol].	EXExchange-repulsion energy by PIEDA [kcal/mol].	CT+mixCharge transfer and mixing terms energy by PIEDA [kcal/mol].	DI(MP2)Dispersion energy by PIEDA [kcal/mol].
3	C	5	ASN	0	0.002	0.003	3.813	-2.072	0.624	-0.009	-1.307	-1.379
4	C	6	ILE	0	0.012	-0.004	3.972	-1.607	-1.388	0.001	-0.087	-0.133
5	C	7	GLY	0	0.023	0.027	6.250	0.193	0.193	0.000	0.000	0.000
6	C	8	LYS	1	0.772	0.870	8.514	0.791	0.791	0.000	0.000	0.000
7	C	9	GLY	0	0.026	0.021	12.065	-0.006	-0.006	0.000	0.000	0.000
8	C	10	LEU	0	0.003	-0.004	14.546	0.027	0.027	0.000	0.000	0.000
9	C	11	THR	0	-0.059	-0.062	18.294	0.052	0.052	0.000	0.000	0.000
10	C	12	PHE	0	0.055	-0.001	21.645	-0.016	-0.016	0.000	0.000	0.000
11	C	13	GLU	-1	-0.796	-0.881	24.666	-0.139	-0.139	0.000	0.000	0.000
12	C	14	ASP	-1	-0.836	-0.863	19.507	-0.334	-0.334	0.000	0.000	0.000
13	C	15	ILE	0	0.004	0.007	21.707	-0.028	-0.028	0.000	0.000	0.000
14	C	16	LEU	0	-0.035	-0.008	24.306	0.033	0.033	0.000	0.000	0.000
15	C	17	LEU	0	0.005	-0.005	26.631	-0.020	-0.020	0.000	0.000	0.000
16	C	18	VAL	0	-0.019	-0.011	27.536	0.009	0.009	0.000	0.000	0.000
17	C	19	PRO	0	-0.044	-0.030	30.070	0.005	0.005	0.000	0.000	0.000
18	C	20	ASN	0	-0.057	-0.031	31.380	-0.018	-0.018	0.000	0.000	0.000
19	C	21	TYR	0	-0.096	-0.069	34.740	0.006	0.006	0.000	0.000	0.000
20	C	22	SER	0	-0.037	-0.032	37.385	0.000	0.000	0.000	0.000	0.000
21	C	23	GLU	-1	-0.833	-0.888	39.754	-0.104	-0.104	0.000	0.000	0.000
22	C	24	VAL	0	-0.036	-0.012	40.134	0.007	0.007	0.000	0.000	0.000
23	C	25	LEU	0	0.033	0.023	42.628	-0.003	-0.003	0.000	0.000	0.000
24	C	26	PRO	0	0.045	0.006	42.037	0.001	0.001	0.000	0.000	0.000
25	C	27	ARG	1	0.881	0.913	43.093	0.060	0.060	0.000	0.000	0.000
26	C	28	GLU	-1	-0.908	-0.948	44.874	-0.067	-0.067	0.000	0.000	0.000
27	C	29	VAL	0	-0.025	0.016	39.657	0.001	0.001	0.000	0.000	0.000
28	C	30	SER	0	-0.004	-0.008	40.409	0.008	0.008	0.000	0.000	0.000
29	C	31	LEU	0	-0.029	-0.030	38.348	-0.005	-0.005	0.000	0.000	0.000
30	C	32	GLU	-1	-0.889	-0.949	38.572	-0.047	-0.047	0.000	0.000	0.000
31	C	33	THR	0	-0.039	-0.026	33.952	-0.008	-0.008	0.000	0.000	0.000
32	C	34	LYS	1	0.773	0.878	34.041	0.057	0.057	0.000	0.000	0.000
33	C	35	LEU	0	0.001	0.014	33.825	-0.004	-0.004	0.000	0.000	0.000
34	C	36	THR	0	-0.024	-0.056	33.242	0.001	0.001	0.000	0.000	0.000
35	C	37	LYS	1	0.854	0.916	33.987	-0.007	-0.007	0.000	0.000	0.000
36	C	38	ASN	0	-0.073	-0.043	35.044	-0.004	-0.004	0.000	0.000	0.000
37	C	39	VAL	0	0.006	0.020	37.753	0.002	0.002	0.000	0.000	0.000
38	C	40	SER	0	0.016	0.013	37.713	-0.002	-0.002	0.000	0.000	0.000
39	C	41	LEU	0	-0.025	-0.013	36.165	0.006	0.006	0.000	0.000	0.000
40	C	42	LYS	1	0.915	0.962	39.734	0.030	0.030	0.000	0.000	0.000
41	C	43	ILE	0	-0.017	-0.003	39.811	-0.005	-0.005	0.000	0.000	0.000
42	C	44	PRO	0	0.016	-0.001	34.296	0.005	0.005	0.000	0.000	0.000
43	C	45	LEU	0	-0.032	0.005	34.863	-0.001	-0.001	0.000	0.000	0.000
44	C	46	ILE	0	0.024	0.003	33.154	0.005	0.005	0.000	0.000	0.000
45	C	47	SER	0	0.022	-0.007	35.974	-0.002	-0.002	0.000	0.000	0.000
46	C	48	SER	0	0.018	-0.020	32.751	0.007	0.007	0.000	0.000	0.000
47	C	49	ALA	0	0.024	0.033	34.885	0.001	0.001	0.000	0.000	0.000
48	C	50	MET	0	-0.059	-0.040	33.685	0.004	0.004	0.000	0.000	0.000
49	C	51	ASP	-1	-0.778	-0.892	37.537	0.035	0.035	0.000	0.000	0.000
50	C	52	THR	0	-0.029	-0.010	38.506	-0.002	-0.002	0.000	0.000	0.000
51	C	53	VAL	0	-0.087	-0.049	37.852	-0.005	-0.005	0.000	0.000	0.000
52	C	54	THR	0	-0.001	-0.002	39.173	-0.006	-0.006	0.000	0.000	0.000
53	C	55	GLU	-1	-0.744	-0.869	42.009	0.025	0.025	0.000	0.000	0.000
54	C	56	HIS	0	-0.024	-0.040	45.402	-0.005	-0.005	0.000	0.000	0.000
55	C	57	LEU	0	0.014	0.022	47.669	-0.003	-0.003	0.000	0.000	0.000
56	C	58	MET	0	0.008	0.017	42.397	-0.005	-0.005	0.000	0.000	0.000
57	C	59	ALA	0	-0.025	-0.011	43.665	-0.004	-0.004	0.000	0.000	0.000
58	C	60	VAL	0	0.026	0.013	44.629	-0.003	-0.003	0.000	0.000	0.000
59	C	61	GLY	0	-0.001	-0.005	46.892	-0.003	-0.003	0.000	0.000	0.000
60	C	62	MET	0	-0.011	-0.014	39.388	-0.004	-0.004	0.000	0.000	0.000
61	C	63	ALA	0	-0.024	0.003	43.800	-0.004	-0.004	0.000	0.000	0.000
62	C	64	ARG	1	0.854	0.907	45.244	0.019	0.019	0.000	0.000	0.000
63	C	65	LEU	0	-0.002	-0.001	44.766	-0.002	-0.002	0.000	0.000	0.000
64	C	66	GLY	0	0.040	0.033	44.187	-0.004	-0.004	0.000	0.000	0.000
65	C	67	GLY	0	-0.008	0.004	40.408	-0.003	-0.003	0.000	0.000	0.000
66	C	68	ILE	0	-0.016	-0.023	38.374	0.003	0.003	0.000	0.000	0.000
67	C	69	GLY	0	0.060	0.028	39.847	-0.003	-0.003	0.000	0.000	0.000
68	C	70	ILE	0	-0.058	-0.024	35.903	0.002	0.002	0.000	0.000	0.000
69	C	71	ILE	0	0.038	0.013	39.140	0.001	0.001	0.000	0.000	0.000
70	C	72	HIS	0	-0.009	-0.008	38.861	0.008	0.008	0.000	0.000	0.000
71	C	73	LYS	1	0.905	0.929	33.668	-0.059	-0.059	0.000	0.000	0.000
72	C	74	ASN	0	-0.107	-0.046	39.932	0.009	0.009	0.000	0.000	0.000
73	C	75	MET	0	0.019	0.036	41.353	-0.003	-0.003	0.000	0.000	0.000
74	C	76	ASP	-1	-0.821	-0.905	43.917	0.044	0.044	0.000	0.000	0.000
75	C	77	MET	0	-0.035	-0.025	44.643	-0.002	-0.002	0.000	0.000	0.000
76	C	78	GLU	-1	-0.870	-0.923	46.585	0.029	0.029	0.000	0.000	0.000
77	C	79	SER	0	-0.011	-0.010	48.028	-0.004	-0.004	0.000	0.000	0.000
78	C	80	GLN	0	0.001	-0.014	40.475	0.000	0.000	0.000	0.000	0.000
79	C	81	VAL	0	0.027	0.004	46.195	-0.004	-0.004	0.000	0.000	0.000
80	C	82	ASN	0	-0.043	-0.036	48.129	-0.005	-0.005	0.000	0.000	0.000
81	C	83	GLU	-1	-0.793	-0.866	46.785	0.013	0.013	0.000	0.000	0.000
82	C	84	VAL	0	0.005	0.002	44.816	-0.004	-0.004	0.000	0.000	0.000
83	C	85	LEU	0	-0.009	-0.008	47.541	-0.004	-0.004	0.000	0.000	0.000
84	C	86	LYS	1	0.802	0.882	50.712	-0.017	-0.017	0.000	0.000	0.000
85	C	87	VAL	0	-0.025	0.000	46.625	-0.002	-0.002	0.000	0.000	0.000
86	C	88	LYS	1	0.739	0.851	45.736	-0.003	-0.003	0.000	0.000	0.000
87	C	89	ASN	0	-0.028	-0.030	50.601	-0.001	-0.001	0.000	0.000	0.000
88	C	90	TRP	0	0.003	0.011	52.469	-0.001	-0.001	0.000	0.000	0.000
89	C	91	ILE	0	-0.015	0.006	55.490	-0.001	-0.001	0.000	0.000	0.000
90	C	124	TYR	0	0.038	0.012	51.297	0.000	0.000	0.000	0.000	0.000
91	C	125	SER	0	-0.016	-0.013	51.849	0.000	0.000	0.000	0.000	0.000
92	C	126	ASN	0	-0.032	-0.035	44.947	-0.003	-0.003	0.000	0.000	0.000
93	C	127	GLU	-1	-0.882	-0.932	47.016	-0.021	-0.021	0.000	0.000	0.000
94	C	128	ASN	0	-0.092	-0.040	41.655	-0.001	-0.001	0.000	0.000	0.000
95	C	129	LEU	0	0.021	0.007	45.916	0.003	0.003	0.000	0.000	0.000
96	C	130	ASP	-1	-0.783	-0.874	46.630	-0.005	-0.005	0.000	0.000	0.000
97	C	131	ASN	0	-0.005	-0.028	46.731	0.000	0.000	0.000	0.000	0.000
98	C	132	LYS	1	0.818	0.902	49.181	0.001	0.001	0.000	0.000	0.000
99	C	133	GLY	0	0.000	0.016	51.690	0.001	0.001	0.000	0.000	0.000
100	C	134	ARG	1	0.910	0.966	50.064	-0.003	-0.003	0.000	0.000	0.000
101	C	135	LEU	0	0.021	0.016	48.144	-0.001	-0.001	0.000	0.000	0.000
102	C	136	ARG	1	0.851	0.923	42.982	0.019	0.019	0.000	0.000	0.000
103	C	137	VAL	0	0.027	-0.001	42.972	0.000	0.000	0.000	0.000	0.000
104	C	138	GLY	0	-0.018	0.005	39.219	0.000	0.000	0.000	0.000	0.000
105	C	139	ALA	0	0.008	0.006	39.427	0.000	0.000	0.000	0.000	0.000
106	C	140	ALA	0	-0.006	0.002	35.752	0.002	0.002	0.000	0.000	0.000
107	C	141	ILE	0	-0.032	-0.016	34.918	0.001	0.001	0.000	0.000	0.000
108	C	142	GLY	0	0.038	-0.003	33.595	0.001	0.001	0.000	0.000	0.000
109	C	143	VAL	0	-0.029	-0.017	30.903	0.007	0.007	0.000	0.000	0.000
110	C	144	ASN	0	-0.055	-0.044	34.248	0.008	0.008	0.000	0.000	0.000
111	C	145	GLU	-1	-0.812	-0.873	37.240	0.070	0.070	0.000	0.000	0.000
112	C	146	ILE	0	0.040	0.008	37.201	-0.007	-0.007	0.000	0.000	0.000
113	C	147	GLU	-1	-0.910	-0.950	40.668	0.053	0.053	0.000	0.000	0.000
114	C	148	ARG	1	0.849	0.892	40.551	-0.059	-0.059	0.000	0.000	0.000
115	C	149	ALA	0	-0.018	-0.016	39.573	-0.005	-0.005	0.000	0.000	0.000
116	C	150	LYS	1	0.829	0.898	41.592	-0.047	-0.047	0.000	0.000	0.000
117	C	151	LEU	0	0.052	0.041	44.721	-0.004	-0.004	0.000	0.000	0.000
118	C	152	LEU	0	-0.001	0.000	41.585	-0.004	-0.004	0.000	0.000	0.000
119	C	153	VAL	0	-0.016	-0.013	42.423	-0.005	-0.005	0.000	0.000	0.000
120	C	154	GLU	-1	-0.860	-0.925	45.302	0.033	0.033	0.000	0.000	0.000
121	C	155	ALA	0	0.005	0.016	48.066	-0.002	-0.002	0.000	0.000	0.000
122	C	156	GLY	0	-0.055	-0.021	47.658	-0.003	-0.003	0.000	0.000	0.000
123	C	157	VAL	0	-0.019	-0.008	42.074	-0.004	-0.004	0.000	0.000	0.000
124	C	158	ASP	-1	-0.809	-0.894	41.755	-0.005	-0.005	0.000	0.000	0.000
125	C	159	VAL	0	-0.035	-0.026	35.943	-0.001	-0.001	0.000	0.000	0.000
126	C	160	ILE	0	0.023	0.024	36.065	0.002	0.002	0.000	0.000	0.000
127	C	161	VAL	0	-0.018	-0.021	32.593	-0.002	-0.002	0.000	0.000	0.000
128	C	162	LEU	0	0.008	0.016	30.602	0.005	0.005	0.000	0.000	0.000
129	C	163	ASP	-1	-0.790	-0.895	30.276	0.059	0.059	0.000	0.000	0.000
130	C	164	SER	0	-0.014	-0.016	26.961	0.010	0.010	0.000	0.000	0.000
131	C	165	ALA	0	0.012	0.015	26.427	-0.011	-0.011	0.000	0.000	0.000
132	C	166	HIS	0	-0.001	-0.004	19.237	-0.016	-0.016	0.000	0.000	0.000
133	C	167	GLY	0	0.048	0.037	23.675	0.008	0.008	0.000	0.000	0.000
134	C	168	HIS	0	-0.058	-0.043	17.768	0.002	0.002	0.000	0.000	0.000
135	C	169	SER	0	0.022	0.001	21.460	0.045	0.045	0.000	0.000	0.000
136	C	170	LEU	0	0.068	0.028	24.121	-0.026	-0.026	0.000	0.000	0.000
137	C	171	ASN	0	0.038	0.015	26.292	-0.020	-0.020	0.000	0.000	0.000
138	C	172	ILE	0	0.021	0.041	26.802	-0.016	-0.016	0.000	0.000	0.000
139	C	173	ILE	0	0.049	0.022	24.176	-0.017	-0.017	0.000	0.000	0.000
140	C	174	ARG	1	0.881	0.929	28.726	-0.176	-0.176	0.000	0.000	0.000
141	C	175	THR	0	0.015	0.000	31.885	-0.012	-0.012	0.000	0.000	0.000
142	C	176	LEU	0	0.010	0.010	29.254	-0.010	-0.010	0.000	0.000	0.000
143	C	177	LYS	1	0.911	0.964	28.854	-0.126	-0.126	0.000	0.000	0.000
144	C	178	GLU	-1	-0.889	-0.908	34.270	0.077	0.077	0.000	0.000	0.000
145	C	179	ILE	0	0.042	0.023	35.892	-0.006	-0.006	0.000	0.000	0.000
146	C	180	LYS	1	0.847	0.890	34.066	-0.032	-0.032	0.000	0.000	0.000
147	C	181	SER	0	-0.058	-0.050	37.756	-0.005	-0.005	0.000	0.000	0.000
148	C	182	LYS	1	0.791	0.863	39.907	-0.064	-0.064	0.000	0.000	0.000
149	C	183	MET	0	-0.036	0.003	40.779	-0.003	-0.003	0.000	0.000	0.000
150	C	184	ASN	0	-0.134	-0.056	39.048	-0.008	-0.008	0.000	0.000	0.000
151	C	185	ILE	0	0.041	0.046	38.683	-0.004	-0.004	0.000	0.000	0.000
152	C	186	ASP	-1	-0.785	-0.862	36.764	-0.001	-0.001	0.000	0.000	0.000
153	C	187	VAL	0	-0.012	-0.025	32.735	0.004	0.004	0.000	0.000	0.000
154	C	188	ILE	0	-0.001	0.017	30.155	-0.002	-0.002	0.000	0.000	0.000
155	C	189	VAL	0	-0.025	-0.022	26.777	0.010	0.010	0.000	0.000	0.000
156	C	190	GLY	0	0.018	-0.002	27.719	-0.013	-0.013	0.000	0.000	0.000
157	C	191	ASN	0	-0.041	-0.012	24.691	0.002	0.002	0.000	0.000	0.000
158	C	192	VAL	0	0.028	0.018	20.233	0.036	0.036	0.000	0.000	0.000
159	C	193	VAL	0	0.007	-0.011	16.544	-0.026	-0.026	0.000	0.000	0.000
160	C	194	THR	0	-0.016	-0.020	14.190	-0.041	-0.041	0.000	0.000	0.000
161	C	195	GLU	-1	-0.725	-0.834	13.049	-0.239	-0.239	0.000	0.000	0.000
162	C	196	GLU	-1	-0.840	-0.921	12.356	0.168	0.168	0.000	0.000	0.000
163	C	197	ALA	0	0.003	0.008	16.804	0.000	0.000	0.000	0.000	0.000
164	C	198	THR	0	-0.028	-0.033	19.158	-0.011	-0.011	0.000	0.000	0.000
165	C	199	LYS	1	0.823	0.891	19.418	-0.066	-0.066	0.000	0.000	0.000
166	C	200	GLU	-1	-0.882	-0.932	20.892	0.224	0.224	0.000	0.000	0.000
167	C	201	LEU	0	-0.007	-0.006	22.702	0.002	0.002	0.000	0.000	0.000
168	C	202	ILE	0	0.002	0.005	24.422	-0.006	-0.006	0.000	0.000	0.000
169	C	203	GLU	-1	-0.861	-0.908	23.474	0.069	0.069	0.000	0.000	0.000
170	C	204	ASN	0	-0.067	-0.048	26.009	0.013	0.013	0.000	0.000	0.000
171	C	205	GLY	0	0.006	0.001	29.385	0.009	0.009	0.000	0.000	0.000
172	C	206	ALA	0	0.025	0.030	28.002	-0.006	-0.006	0.000	0.000	0.000
173	C	207	ASP	-1	-0.750	-0.835	30.070	0.005	0.005	0.000	0.000	0.000
174	C	208	GLY	0	0.071	0.019	29.554	-0.012	-0.012	0.000	0.000	0.000
175	C	209	ILE	0	-0.050	-0.020	23.674	0.016	0.016	0.000	0.000	0.000
176	C	210	LYS	1	0.798	0.898	26.773	-0.039	-0.039	0.000	0.000	0.000
177	C	211	VAL	0	0.005	-0.004	21.283	0.017	0.017	0.000	0.000	0.000
178	C	212	GLY	0	0.063	0.031	23.012	-0.018	-0.018	0.000	0.000	0.000
179	C	213	ILE	0	-0.055	0.003	20.074	0.023	0.023	0.000	0.000	0.000
180	C	223	ILE	0	0.023	-0.008	23.479	0.000	0.000	0.000	0.000	0.000
181	C	224	VAL	0	0.006	-0.005	22.934	0.020	0.020	0.000	0.000	0.000
182	C	225	ALA	0	0.009	0.011	22.845	0.024	0.024	0.000	0.000	0.000
183	C	226	GLY	0	-0.006	0.001	19.393	0.035	0.035	0.000	0.000	0.000
184	C	227	VAL	0	-0.024	-0.007	17.071	0.039	0.039	0.000	0.000	0.000
185	C	228	GLY	0	0.014	0.000	16.893	-0.032	-0.032	0.000	0.000	0.000
186	C	229	VAL	0	-0.040	-0.015	14.035	0.004	0.004	0.000	0.000	0.000
187	C	230	PRO	0	-0.022	-0.010	15.274	0.022	0.022	0.000	0.000	0.000
188	C	231	GLN	0	0.057	0.009	18.249	-0.030	-0.030	0.000	0.000	0.000
189	C	232	ILE	0	0.002	0.015	19.956	0.012	0.012	0.000	0.000	0.000
190	C	233	THR	0	0.067	0.031	14.011	-0.002	-0.002	0.000	0.000	0.000
191	C	234	ALA	0	-0.028	-0.002	16.823	-0.006	-0.006	0.000	0.000	0.000
192	C	235	ILE	0	0.011	0.001	18.246	0.017	0.017	0.000	0.000	0.000
193	C	236	GLU	-1	-0.806	-0.863	17.309	-0.443	-0.443	0.000	0.000	0.000
194	C	237	LYS	1	0.809	0.889	11.362	0.333	0.333	0.000	0.000	0.000
195	C	238	CYS	0	-0.014	0.008	16.706	0.019	0.019	0.000	0.000	0.000
196	C	239	SER	0	0.029	-0.006	19.715	0.024	0.024	0.000	0.000	0.000
197	C	240	SER	0	-0.068	-0.032	17.342	0.005	0.005	0.000	0.000	0.000
198	C	241	VAL	0	-0.068	-0.032	17.212	0.000	0.000	0.000	0.000	0.000
199	C	242	ALA	0	0.033	0.022	20.191	0.023	0.023	0.000	0.000	0.000
200	C	243	SER	0	0.007	0.006	23.597	0.009	0.009	0.000	0.000	0.000
201	C	244	LYS	1	0.844	0.926	19.892	0.191	0.191	0.000	0.000	0.000
202	C	245	PHE	0	-0.003	0.004	24.350	0.010	0.010	0.000	0.000	0.000
203	C	246	GLY	0	0.023	0.021	28.898	-0.007	-0.007	0.000	0.000	0.000
204	C	247	ILE	0	-0.025	-0.025	28.005	0.008	0.008	0.000	0.000	0.000
205	C	248	PRO	0	-0.003	0.013	28.110	-0.009	-0.009	0.000	0.000	0.000
206	C	249	ILE	0	0.024	0.020	23.423	0.015	0.015	0.000	0.000	0.000
207	C	250	ILE	0	-0.009	-0.007	26.746	-0.008	-0.008	0.000	0.000	0.000
208	C	251	ALA	0	0.043	0.028	26.083	0.007	0.007	0.000	0.000	0.000
209	C	252	ASP	-1	-0.802	-0.928	26.545	0.002	0.002	0.000	0.000	0.000
210	C	253	GLY	0	0.026	0.023	26.688	0.003	0.003	0.000	0.000	0.000
211	C	254	GLY	0	-0.024	-0.027	26.381	-0.014	-0.014	0.000	0.000	0.000
212	C	255	ILE	0	-0.034	-0.016	27.371	-0.010	-0.010	0.000	0.000	0.000
213	C	256	ARG	1	0.779	0.875	28.058	0.114	0.114	0.000	0.000	0.000
214	C	257	TYR	0	0.001	-0.002	31.191	0.008	0.008	0.000	0.000	0.000
215	C	258	SER	0	0.011	0.011	33.582	-0.006	-0.006	0.000	0.000	0.000
216	C	259	GLY	0	0.021	0.013	33.256	-0.003	-0.003	0.000	0.000	0.000
217	C	260	ASP	-1	-0.747	-0.873	29.189	-0.133	-0.133	0.000	0.000	0.000
218	C	261	ILE	0	0.017	0.007	29.291	-0.006	-0.006	0.000	0.000	0.000
219	C	262	GLY	0	0.032	0.015	30.987	-0.002	-0.002	0.000	0.000	0.000
220	C	263	LYS	1	0.794	0.878	26.489	0.159	0.159	0.000	0.000	0.000
221	C	264	ALA	0	-0.001	-0.006	25.946	-0.015	-0.015	0.000	0.000	0.000
222	C	265	LEU	0	-0.025	-0.012	26.419	-0.005	-0.005	0.000	0.000	0.000
223	C	266	ALA	0	0.003	0.000	27.630	-0.004	-0.004	0.000	0.000	0.000
224	C	267	VAL	0	-0.043	-0.013	21.481	-0.018	-0.018	0.000	0.000	0.000
225	C	268	GLY	0	0.033	0.015	23.093	-0.016	-0.016	0.000	0.000	0.000
226	C	269	ALA	0	-0.066	-0.014	25.499	0.017	0.017	0.000	0.000	0.000
227	C	270	SER	0	-0.020	-0.006	27.231	0.001	0.001	0.000	0.000	0.000
228	C	271	SER	0	-0.006	-0.001	30.394	0.006	0.006	0.000	0.000	0.000
229	C	272	VAL	0	-0.024	-0.016	29.945	-0.005	-0.005	0.000	0.000	0.000
230	C	273	MET	0	-0.057	0.004	30.947	0.008	0.008	0.000	0.000	0.000
231	C	274	ILE	0	-0.001	-0.005	31.890	-0.005	-0.005	0.000	0.000	0.000
232	C	275	GLY	0	0.074	0.019	34.356	0.006	0.006	0.000	0.000	0.000
233	C	276	SER	0	0.014	0.008	33.401	-0.001	-0.001	0.000	0.000	0.000
234	C	277	ILE	0	0.000	-0.007	33.935	0.002	0.002	0.000	0.000	0.000
235	C	278	LEU	0	0.069	0.022	37.632	0.000	0.000	0.000	0.000	0.000
236	C	279	ALA	0	-0.012	-0.003	38.813	0.002	0.002	0.000	0.000	0.000
237	C	280	GLY	0	0.040	0.034	40.842	0.004	0.004	0.000	0.000	0.000
238	C	281	THR	0	-0.027	-0.020	43.778	0.000	0.000	0.000	0.000	0.000
239	C	282	GLU	-1	-0.784	-0.840	46.043	-0.003	-0.003	0.000	0.000	0.000
240	C	283	GLU	-1	-0.791	-0.904	46.916	-0.014	-0.014	0.000	0.000	0.000
241	C	284	SER	0	-0.081	-0.042	44.215	0.003	0.003	0.000	0.000	0.000
242	C	285	PRO	0	-0.007	-0.016	43.623	-0.001	-0.001	0.000	0.000	0.000
243	C	286	GLY	0	0.002	0.026	46.756	0.002	0.002	0.000	0.000	0.000
244	C	287	GLU	-1	-0.849	-0.911	48.346	0.002	0.002	0.000	0.000	0.000
245	C	288	LYS	1	0.802	0.871	51.320	0.004	0.004	0.000	0.000	0.000
246	C	289	GLU	-1	-0.865	-0.926	51.295	0.012	0.012	0.000	0.000	0.000
247	C	290	LEU	0	-0.026	-0.024	52.838	-0.002	-0.002	0.000	0.000	0.000
248	C	291	ILE	0	-0.026	-0.011	50.681	0.001	0.001	0.000	0.000	0.000
249	C	292	GLY	0	0.015	0.012	52.470	0.000	0.000	0.000	0.000	0.000
250	C	293	ASP	-1	-0.929	-0.951	52.412	-0.016	-0.016	0.000	0.000	0.000
251	C	294	THR	0	-0.016	-0.013	48.960	-0.001	-0.001	0.000	0.000	0.000
252	C	295	VAL	0	0.022	0.006	51.338	0.002	0.002	0.000	0.000	0.000
253	C	296	TYR	0	-0.028	-0.029	46.228	-0.002	-0.002	0.000	0.000	0.000
254	C	297	LYS	1	0.825	0.918	46.901	0.001	0.001	0.000	0.000	0.000
255	C	334	ARG	1	0.910	0.967	43.610	-0.011	-0.011	0.000	0.000	0.000
256	C	335	VAL	0	-0.039	-0.013	41.215	0.000	0.000	0.000	0.000	0.000
257	C	336	LYS	1	0.875	0.929	43.438	0.010	0.010	0.000	0.000	0.000
258	C	337	TYR	0	-0.036	-0.050	44.752	-0.002	-0.002	0.000	0.000	0.000
259	C	338	LYS	1	0.809	0.899	39.480	0.022	0.022	0.000	0.000	0.000
260	C	339	GLY	0	0.047	0.045	46.345	-0.003	-0.003	0.000	0.000	0.000
261	C	340	GLU	-1	-0.884	-0.943	47.914	-0.021	-0.021	0.000	0.000	0.000
262	C	341	MET	0	-0.045	-0.016	44.232	-0.005	-0.005	0.000	0.000	0.000
263	C	342	GLU	-1	-0.739	-0.840	44.696	-0.031	-0.031	0.000	0.000	0.000
264	C	343	GLY	0	-0.013	0.012	46.075	-0.004	-0.004	0.000	0.000	0.000
265	C	344	VAL	0	-0.021	-0.011	40.472	-0.005	-0.005	0.000	0.000	0.000
266	C	345	VAL	0	0.020	0.001	41.251	-0.006	-0.006	0.000	0.000	0.000
267	C	346	TYR	0	-0.019	-0.042	41.973	-0.006	-0.006	0.000	0.000	0.000
268	C	347	GLN	0	-0.003	0.009	39.315	-0.004	-0.004	0.000	0.000	0.000
269	C	348	LEU	0	-0.025	-0.027	36.560	-0.007	-0.007	0.000	0.000	0.000
270	C	349	VAL	0	0.019	0.009	38.318	-0.007	-0.007	0.000	0.000	0.000
271	C	350	GLY	0	-0.007	0.001	40.358	-0.005	-0.005	0.000	0.000	0.000
272	C	351	GLY	0	-0.018	-0.014	37.682	-0.005	-0.005	0.000	0.000	0.000
273	C	352	LEU	0	0.015	0.007	34.993	-0.008	-0.008	0.000	0.000	0.000
274	C	353	ARG	1	0.868	0.931	36.980	0.066	0.066	0.000	0.000	0.000
275	C	354	SER	0	-0.014	-0.003	38.719	-0.004	-0.004	0.000	0.000	0.000
276	C	355	CYS	0	-0.006	0.002	33.008	-0.008	-0.008	0.000	0.000	0.000
277	C	356	MET	0	-0.026	-0.001	35.125	-0.006	-0.006	0.000	0.000	0.000
278	C	357	GLY	0	0.030	0.038	36.502	-0.001	-0.001	0.000	0.000	0.000
279	C	358	TYR	0	-0.027	-0.018	35.514	-0.003	-0.003	0.000	0.000	0.000
280	C	359	LEU	0	-0.003	-0.001	29.683	-0.006	-0.006	0.000	0.000	0.000
281	C	360	GLY	0	0.033	0.033	34.207	-0.005	-0.005	0.000	0.000	0.000
282	C	361	SER	0	-0.043	-0.020	34.453	-0.004	-0.004	0.000	0.000	0.000
283	C	362	ALA	0	0.062	0.021	36.608	0.006	0.006	0.000	0.000	0.000
284	C	363	SER	0	-0.020	-0.019	36.525	0.006	0.006	0.000	0.000	0.000
285	C	364	ILE	0	0.081	0.024	31.920	-0.008	-0.008	0.000	0.000	0.000
286	C	365	GLU	-1	-0.796	-0.888	32.029	-0.121	-0.121	0.000	0.000	0.000
287	C	366	GLU	-1	-0.823	-0.886	32.252	-0.136	-0.136	0.000	0.000	0.000
288	C	367	LEU	0	0.015	0.012	30.294	-0.011	-0.011	0.000	0.000	0.000
289	C	368	TRP	0	-0.024	-0.010	22.080	-0.021	-0.021	0.000	0.000	0.000
290	C	369	LYS	1	0.777	0.867	27.353	0.117	0.117	0.000	0.000	0.000
291	C	370	LYS	1	0.799	0.902	29.354	0.139	0.139	0.000	0.000	0.000
292	C	371	SER	0	0.033	0.017	26.785	0.006	0.006	0.000	0.000	0.000
293	C	372	SER	0	-0.012	-0.013	25.204	-0.026	-0.026	0.000	0.000	0.000
294	C	373	TYR	0	-0.091	-0.069	19.013	0.023	0.023	0.000	0.000	0.000
295	C	374	VAL	0	0.004	0.008	23.459	-0.028	-0.028	0.000	0.000	0.000
296	C	375	GLU	-1	-0.815	-0.916	17.627	-0.556	-0.556	0.000	0.000	0.000
297	C	376	ILE	0	-0.044	-0.014	22.310	0.018	0.018	0.000	0.000	0.000
298	C	377	THR	0	0.005	0.017	21.691	-0.011	-0.011	0.000	0.000	0.000
299	C	378	THR	0	-0.048	-0.032	23.849	0.044	0.044	0.000	0.000	0.000

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