FMO DATABASE

FMODB ID: QYM6Y

Calculation Name: 3I4T-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3I4T

Chain ID: A

ChEMBL ID:

UniProt ID: C4LWZ7

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	252
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3257998.488515
FMO2-HF: Nuclear repulsion	3155236.097939
FMO2-HF: Total energy	-102762.390576
FMO2-MP2: Total energy	-103054.170945

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:-1:GLY)

Summations of interaction energy for fragment #1(A:-1:GLY)

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.
-3.16	-1.563	-0.012	-0.964	-0.62	0.004

Interaction energy analysis for fragmet #1(A:-1:GLY)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.017 / 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].	q(I=>J)Charge transfer value from I to J fragmens [e].
3	A	1	MET	0	-0.010	0.008	3.812	-1.214	0.366	-0.011	-0.939	-0.630	0.004
4	A	2	LEU	0	-0.002	0.013	6.755	0.402	0.402	0.000	0.000	0.000	0.000
5	A	3	TYR	0	0.002	-0.011	6.850	0.463	0.463	0.000	0.000	0.000	0.000
6	A	4	ILE	0	-0.025	-0.009	12.303	0.133	0.133	0.000	0.000	0.000	0.000
7	A	5	ILE	0	-0.008	-0.015	14.164	0.020	0.020	0.000	0.000	0.000	0.000
8	A	6	GLY	0	0.012	0.021	17.870	0.036	0.036	0.000	0.000	0.000	0.000
9	A	7	LEU	0	-0.018	-0.022	21.304	-0.007	-0.007	0.000	0.000	0.000	0.000
10	A	8	GLY	0	0.024	0.030	23.545	0.019	0.019	0.000	0.000	0.000	0.000
11	A	9	LEU	0	-0.065	-0.053	26.684	-0.006	-0.006	0.000	0.000	0.000	0.000
12	A	10	TYR	0	0.028	0.021	30.125	0.015	0.015	0.000	0.000	0.000	0.000
13	A	11	ASP	-1	-0.775	-0.873	29.923	-0.200	-0.200	0.000	0.000	0.000	0.000
14	A	12	GLU	-1	-0.812	-0.906	25.784	-0.233	-0.233	0.000	0.000	0.000	0.000
15	A	13	LYS	1	0.708	0.826	25.454	0.174	0.174	0.000	0.000	0.000	0.000
16	A	14	ASP	-1	-0.810	-0.888	26.923	-0.227	-0.227	0.000	0.000	0.000	0.000
17	A	15	ILE	0	-0.046	0.013	19.021	-0.024	-0.024	0.000	0.000	0.000	0.000
18	A	16	THR	0	0.042	0.018	19.930	0.005	0.005	0.000	0.000	0.000	0.000
19	A	17	VAL	0	0.036	0.006	19.340	-0.030	-0.030	0.000	0.000	0.000	0.000
20	A	18	ARG	1	0.853	0.918	14.254	0.481	0.481	0.000	0.000	0.000	0.000
21	A	19	GLY	0	0.045	0.015	15.495	-0.090	-0.090	0.000	0.000	0.000	0.000
22	A	20	LEU	0	0.019	0.002	16.383	-0.059	-0.059	0.000	0.000	0.000	0.000
23	A	21	GLU	-1	-0.830	-0.911	13.924	-0.512	-0.512	0.000	0.000	0.000	0.000
24	A	22	ALA	0	-0.002	0.006	11.617	-0.071	-0.071	0.000	0.000	0.000	0.000
25	A	23	VAL	0	0.037	0.022	12.052	-0.130	-0.130	0.000	0.000	0.000	0.000
26	A	24	LYS	1	0.906	0.950	13.970	0.342	0.342	0.000	0.000	0.000	0.000
27	A	25	SER	0	-0.096	-0.043	9.032	-0.042	-0.042	0.000	0.000	0.000	0.000
28	A	26	CYS	0	-0.045	0.000	9.299	-0.285	-0.285	0.000	0.000	0.000	0.000
29	A	27	ASP	-1	-0.880	-0.941	8.520	-1.300	-1.300	0.000	0.000	0.000	0.000
30	A	28	LEU	0	-0.058	-0.033	11.646	0.206	0.206	0.000	0.000	0.000	0.000
31	A	29	VAL	0	0.034	0.013	13.779	-0.126	-0.126	0.000	0.000	0.000	0.000
32	A	30	PHE	0	0.027	0.010	15.268	0.081	0.081	0.000	0.000	0.000	0.000
33	A	31	LEU	0	0.021	0.011	18.945	-0.032	-0.032	0.000	0.000	0.000	0.000
34	A	32	GLU	-1	-0.810	-0.898	22.086	-0.337	-0.337	0.000	0.000	0.000	0.000
35	A	33	HIS	0	0.071	0.050	23.863	-0.001	-0.001	0.000	0.000	0.000	0.000
36	A	34	TYR	0	-0.024	-0.021	27.327	0.015	0.015	0.000	0.000	0.000	0.000
37	A	35	THR	0	-0.026	-0.059	24.109	0.013	0.013	0.000	0.000	0.000	0.000
38	A	36	ALA	0	-0.039	-0.014	27.564	0.006	0.006	0.000	0.000	0.000	0.000
39	A	37	ILE	0	-0.071	-0.024	30.485	0.013	0.013	0.000	0.000	0.000	0.000
40	A	38	LEU	0	-0.013	0.000	26.488	0.006	0.006	0.000	0.000	0.000	0.000
41	A	39	GLN	0	-0.026	-0.023	30.887	0.010	0.010	0.000	0.000	0.000	0.000
42	A	40	CYS	0	-0.050	-0.028	28.769	-0.004	-0.004	0.000	0.000	0.000	0.000
43	A	41	ASP	-1	-0.886	-0.927	31.206	-0.173	-0.173	0.000	0.000	0.000	0.000
44	A	42	VAL	0	0.018	-0.018	26.092	-0.006	-0.006	0.000	0.000	0.000	0.000
45	A	43	ALA	0	0.015	0.006	26.832	-0.014	-0.014	0.000	0.000	0.000	0.000
46	A	44	LYS	1	0.986	0.988	27.795	0.154	0.154	0.000	0.000	0.000	0.000
47	A	45	LEU	0	0.036	0.023	23.754	-0.004	-0.004	0.000	0.000	0.000	0.000
48	A	46	GLU	-1	-0.768	-0.856	23.107	-0.304	-0.304	0.000	0.000	0.000	0.000
49	A	47	GLU	-1	-0.972	-0.982	22.962	-0.197	-0.197	0.000	0.000	0.000	0.000
50	A	48	PHE	0	-0.032	0.002	23.739	0.007	0.007	0.000	0.000	0.000	0.000
51	A	49	TYR	0	-0.016	-0.039	19.377	-0.028	-0.028	0.000	0.000	0.000	0.000
52	A	50	GLY	0	-0.031	-0.010	19.513	-0.024	-0.024	0.000	0.000	0.000	0.000
53	A	51	LYS	1	0.807	0.917	13.492	0.687	0.687	0.000	0.000	0.000	0.000
54	A	52	LYS	1	0.789	0.872	19.633	0.288	0.288	0.000	0.000	0.000	0.000
55	A	53	VAL	0	-0.012	-0.014	19.233	-0.055	-0.055	0.000	0.000	0.000	0.000
56	A	54	ILE	0	-0.039	-0.012	18.301	0.044	0.044	0.000	0.000	0.000	0.000
57	A	55	ILE	0	0.014	0.009	21.861	-0.028	-0.028	0.000	0.000	0.000	0.000
58	A	56	GLY	0	0.012	0.015	23.659	0.018	0.018	0.000	0.000	0.000	0.000
59	A	64	GLU	-1	-0.969	-1.003	24.793	-0.279	-0.279	0.000	0.000	0.000	0.000
60	A	65	ALA	0	0.007	0.012	21.505	0.004	0.004	0.000	0.000	0.000	0.000
61	A	66	ASP	-1	-0.899	-0.948	19.050	-0.349	-0.349	0.000	0.000	0.000	0.000
62	A	67	GLN	0	-0.006	-0.021	17.533	-0.065	-0.065	0.000	0.000	0.000	0.000
63	A	68	ILE	0	-0.006	0.006	15.262	-0.041	-0.041	0.000	0.000	0.000	0.000
64	A	69	LEU	0	0.014	-0.016	13.766	-0.125	-0.125	0.000	0.000	0.000	0.000
65	A	70	GLU	-1	-0.767	-0.865	12.881	-0.459	-0.459	0.000	0.000	0.000	0.000
66	A	71	PRO	0	-0.043	-0.019	12.028	-0.015	-0.015	0.000	0.000	0.000	0.000
67	A	72	ALA	0	0.061	0.043	9.445	-0.121	-0.121	0.000	0.000	0.000	0.000
68	A	73	LYS	1	0.800	0.913	8.244	-0.043	-0.043	0.000	0.000	0.000	0.000
69	A	74	THR	0	-0.124	-0.068	6.507	0.214	0.214	0.000	0.000	0.000	0.000
70	A	75	LYS	1	0.949	0.978	5.399	0.427	0.427	0.000	0.000	0.000	0.000
71	A	76	ASN	0	0.042	0.022	3.785	-0.206	-0.189	-0.001	-0.025	0.010	0.000
72	A	77	VAL	0	-0.014	0.004	7.648	0.583	0.583	0.000	0.000	0.000	0.000
73	A	78	ALA	0	0.039	0.009	11.197	-0.111	-0.111	0.000	0.000	0.000	0.000
74	A	79	LEU	0	-0.053	-0.021	13.811	0.110	0.110	0.000	0.000	0.000	0.000
75	A	80	LEU	0	-0.020	-0.008	17.083	-0.011	-0.011	0.000	0.000	0.000	0.000
76	A	81	VAL	0	0.009	-0.007	19.875	0.039	0.039	0.000	0.000	0.000	0.000
77	A	82	VAL	0	0.051	0.034	22.894	-0.003	-0.003	0.000	0.000	0.000	0.000
78	A	83	GLY	0	-0.042	-0.009	26.187	0.002	0.002	0.000	0.000	0.000	0.000
79	A	84	ASP	-1	-0.750	-0.892	22.951	-0.393	-0.393	0.000	0.000	0.000	0.000
80	A	85	VAL	0	-0.011	0.002	18.670	0.015	0.015	0.000	0.000	0.000	0.000
81	A	86	TYR	0	0.003	-0.011	18.958	0.002	0.002	0.000	0.000	0.000	0.000
82	A	87	GLY	0	-0.036	-0.030	24.010	0.024	0.024	0.000	0.000	0.000	0.000
83	A	88	ALA	0	0.021	0.018	25.590	0.020	0.020	0.000	0.000	0.000	0.000
84	A	89	THR	0	-0.069	-0.023	25.913	0.023	0.023	0.000	0.000	0.000	0.000
85	A	90	THR	0	0.068	0.017	26.213	0.000	0.000	0.000	0.000	0.000	0.000
86	A	91	HIS	1	0.764	0.859	21.303	0.381	0.381	0.000	0.000	0.000	0.000
87	A	92	SER	0	0.040	0.016	21.346	-0.044	-0.044	0.000	0.000	0.000	0.000
88	A	93	ASP	-1	-0.830	-0.901	22.001	-0.303	-0.303	0.000	0.000	0.000	0.000
89	A	94	ILE	0	0.011	0.015	16.948	-0.002	-0.002	0.000	0.000	0.000	0.000
90	A	95	PHE	0	0.058	0.035	16.664	-0.041	-0.041	0.000	0.000	0.000	0.000
91	A	96	VAL	0	0.018	0.015	17.164	-0.015	-0.015	0.000	0.000	0.000	0.000
92	A	97	ARG	1	0.842	0.889	18.076	0.361	0.361	0.000	0.000	0.000	0.000
93	A	98	CYS	0	-0.010	-0.001	13.262	-0.023	-0.023	0.000	0.000	0.000	0.000
94	A	99	GLN	0	-0.003	-0.001	13.721	0.014	0.014	0.000	0.000	0.000	0.000
95	A	100	LYS	1	0.883	0.935	15.479	0.281	0.281	0.000	0.000	0.000	0.000
96	A	101	MET	0	-0.047	-0.010	13.783	0.052	0.052	0.000	0.000	0.000	0.000
97	A	102	GLY	0	-0.010	0.015	11.608	-0.002	-0.002	0.000	0.000	0.000	0.000
98	A	103	ILE	0	-0.047	-0.020	8.952	-0.088	-0.088	0.000	0.000	0.000	0.000
99	A	104	GLU	-1	-0.897	-0.949	6.757	-1.473	-1.473	0.000	0.000	0.000	0.000
100	A	105	VAL	0	-0.010	-0.021	9.048	-0.199	-0.199	0.000	0.000	0.000	0.000
101	A	106	LYS	1	0.930	0.979	9.929	0.964	0.964	0.000	0.000	0.000	0.000
102	A	107	VAL	0	-0.015	-0.008	11.864	0.008	0.008	0.000	0.000	0.000	0.000
103	A	108	ILE	0	-0.063	-0.040	13.467	0.010	0.010	0.000	0.000	0.000	0.000
104	A	109	HIS	0	0.003	-0.001	17.014	0.001	0.001	0.000	0.000	0.000	0.000
105	A	110	ASN	0	-0.090	-0.063	20.728	0.024	0.024	0.000	0.000	0.000	0.000
106	A	111	ALA	0	-0.003	0.005	23.827	0.013	0.013	0.000	0.000	0.000	0.000
107	A	112	SER	0	0.038	0.006	27.115	-0.013	-0.013	0.000	0.000	0.000	0.000
108	A	113	ILE	0	0.048	0.018	29.128	0.013	0.013	0.000	0.000	0.000	0.000
109	A	114	MET	0	0.007	-0.006	31.217	0.014	0.014	0.000	0.000	0.000	0.000
110	A	115	ASN	0	0.043	0.023	30.062	-0.001	-0.001	0.000	0.000	0.000	0.000
111	A	116	ALA	0	0.025	0.011	32.749	0.012	0.012	0.000	0.000	0.000	0.000
112	A	117	ILE	0	0.043	0.026	34.450	0.009	0.009	0.000	0.000	0.000	0.000
113	A	118	GLY	0	0.023	0.019	36.903	0.009	0.009	0.000	0.000	0.000	0.000
114	A	119	CYS	0	-0.117	-0.052	38.192	0.008	0.008	0.000	0.000	0.000	0.000
115	A	120	SER	0	-0.001	-0.015	40.294	0.007	0.007	0.000	0.000	0.000	0.000
116	A	121	GLY	0	0.021	0.002	42.534	0.006	0.006	0.000	0.000	0.000	0.000
117	A	122	LEU	0	-0.043	-0.011	42.767	0.004	0.004	0.000	0.000	0.000	0.000
118	A	123	GLN	0	-0.001	-0.003	40.248	-0.012	-0.012	0.000	0.000	0.000	0.000
119	A	124	LEU	0	0.055	0.003	35.102	0.000	0.000	0.000	0.000	0.000	0.000
120	A	125	TYR	0	-0.077	-0.044	35.705	-0.001	-0.001	0.000	0.000	0.000	0.000
121	A	126	ARG	1	0.798	0.897	39.311	0.084	0.084	0.000	0.000	0.000	0.000
122	A	127	PHE	0	-0.027	0.000	38.508	0.003	0.003	0.000	0.000	0.000	0.000
123	A	128	GLY	0	0.055	0.036	39.307	-0.001	-0.001	0.000	0.000	0.000	0.000
124	A	129	GLN	0	-0.043	-0.022	37.782	-0.010	-0.010	0.000	0.000	0.000	0.000
125	A	130	THR	0	0.023	0.004	34.767	0.008	0.008	0.000	0.000	0.000	0.000
126	A	131	VAL	0	-0.063	-0.025	37.545	0.000	0.000	0.000	0.000	0.000	0.000
127	A	132	SER	0	0.006	0.000	35.833	-0.004	-0.004	0.000	0.000	0.000	0.000
128	A	133	VAL	0	-0.002	0.006	38.963	0.006	0.006	0.000	0.000	0.000	0.000
129	A	134	CYS	0	0.002	-0.004	38.896	-0.006	-0.006	0.000	0.000	0.000	0.000
130	A	135	PHE	0	0.040	-0.007	40.178	0.008	0.008	0.000	0.000	0.000	0.000
131	A	136	TRP	0	-0.037	-0.013	43.348	0.001	0.001	0.000	0.000	0.000	0.000
132	A	137	SER	0	-0.013	-0.015	44.942	-0.001	-0.001	0.000	0.000	0.000	0.000
133	A	138	GLU	-1	-0.933	-0.966	46.975	-0.078	-0.078	0.000	0.000	0.000	0.000
134	A	139	HIS	0	0.012	0.007	49.762	0.001	0.001	0.000	0.000	0.000	0.000
135	A	140	TRP	0	-0.058	-0.020	41.113	0.002	0.002	0.000	0.000	0.000	0.000
136	A	141	ARG	1	0.868	0.918	46.982	0.072	0.072	0.000	0.000	0.000	0.000
137	A	142	PRO	0	-0.019	0.012	43.010	0.002	0.002	0.000	0.000	0.000	0.000
138	A	143	SER	0	0.087	0.028	45.788	-0.002	-0.002	0.000	0.000	0.000	0.000
139	A	144	SER	0	0.017	-0.009	42.335	0.003	0.003	0.000	0.000	0.000	0.000
140	A	145	TYR	0	-0.023	-0.032	42.303	0.002	0.002	0.000	0.000	0.000	0.000
141	A	146	TYR	0	-0.006	-0.022	43.648	0.001	0.001	0.000	0.000	0.000	0.000
142	A	147	PRO	0	0.018	0.003	45.919	0.002	0.002	0.000	0.000	0.000	0.000
143	A	148	LYS	1	0.891	0.942	38.609	0.125	0.125	0.000	0.000	0.000	0.000
144	A	149	ILE	0	0.027	0.021	44.548	-0.001	-0.001	0.000	0.000	0.000	0.000
145	A	150	LYS	1	0.845	0.912	46.054	0.070	0.070	0.000	0.000	0.000	0.000
146	A	151	ILE	0	-0.026	0.003	44.858	0.002	0.002	0.000	0.000	0.000	0.000
147	A	152	ASN	0	0.007	-0.012	41.677	0.003	0.003	0.000	0.000	0.000	0.000
148	A	153	ARG	1	0.881	0.936	45.716	0.081	0.081	0.000	0.000	0.000	0.000
149	A	154	ASP	-1	-0.825	-0.899	49.131	-0.067	-0.067	0.000	0.000	0.000	0.000
150	A	155	ASN	0	-0.120	-0.068	47.009	0.005	0.005	0.000	0.000	0.000	0.000
151	A	156	ASN	0	-0.053	-0.042	47.780	-0.002	-0.002	0.000	0.000	0.000	0.000
152	A	157	MET	0	-0.022	-0.007	43.070	-0.002	-0.002	0.000	0.000	0.000	0.000
153	A	158	HIS	0	-0.003	-0.002	42.690	0.002	0.002	0.000	0.000	0.000	0.000
154	A	159	THR	0	-0.007	-0.002	41.726	-0.004	-0.004	0.000	0.000	0.000	0.000
155	A	160	LEU	0	0.005	0.020	35.528	0.002	0.002	0.000	0.000	0.000	0.000
156	A	161	VAL	0	-0.011	-0.018	39.481	-0.002	-0.002	0.000	0.000	0.000	0.000
157	A	162	LEU	0	0.006	-0.003	33.806	-0.002	-0.002	0.000	0.000	0.000	0.000
158	A	163	LEU	0	0.012	-0.012	37.913	0.007	0.007	0.000	0.000	0.000	0.000
159	A	164	ASP	-1	-0.787	-0.885	37.225	-0.156	-0.156	0.000	0.000	0.000	0.000
160	A	165	ILE	0	-0.043	-0.029	33.104	0.001	0.001	0.000	0.000	0.000	0.000
161	A	166	LYS	1	0.765	0.887	35.290	0.122	0.122	0.000	0.000	0.000	0.000
162	A	167	VAL	0	0.011	-0.010	32.079	0.000	0.000	0.000	0.000	0.000	0.000
163	A	168	LYS	1	0.842	0.903	35.314	0.137	0.137	0.000	0.000	0.000	0.000
164	A	169	GLU	-1	-0.866	-0.908	37.454	-0.113	-0.113	0.000	0.000	0.000	0.000
165	A	183	GLU	-1	-0.752	-0.865	37.425	-0.137	-0.137	0.000	0.000	0.000	0.000
166	A	184	PRO	0	-0.020	-0.006	37.513	-0.009	-0.009	0.000	0.000	0.000	0.000
167	A	185	PRO	0	-0.002	-0.012	34.180	0.005	0.005	0.000	0.000	0.000	0.000
168	A	186	ARG	1	0.890	0.974	36.993	0.121	0.121	0.000	0.000	0.000	0.000
169	A	187	TYR	0	0.044	0.000	33.775	-0.007	-0.007	0.000	0.000	0.000	0.000
170	A	188	MET	0	-0.069	-0.010	39.478	0.007	0.007	0.000	0.000	0.000	0.000
171	A	189	THR	0	0.026	-0.001	41.509	-0.002	-0.002	0.000	0.000	0.000	0.000
172	A	190	ILE	0	0.021	-0.001	43.369	0.002	0.002	0.000	0.000	0.000	0.000
173	A	191	ASN	0	-0.054	-0.045	45.620	-0.001	-0.001	0.000	0.000	0.000	0.000
174	A	192	GLN	0	0.082	0.040	45.545	-0.001	-0.001	0.000	0.000	0.000	0.000
175	A	193	CYS	0	-0.057	-0.003	44.455	0.001	0.001	0.000	0.000	0.000	0.000
176	A	194	ILE	0	-0.001	-0.017	46.468	0.002	0.002	0.000	0.000	0.000	0.000
177	A	195	GLU	-1	-0.936	-0.961	49.624	-0.080	-0.080	0.000	0.000	0.000	0.000
178	A	196	GLN	0	0.043	0.035	45.464	0.002	0.002	0.000	0.000	0.000	0.000
179	A	197	LEU	0	-0.008	-0.003	46.415	0.002	0.002	0.000	0.000	0.000	0.000
180	A	198	LEU	0	0.020	0.015	50.119	0.003	0.003	0.000	0.000	0.000	0.000
181	A	199	GLU	-1	-0.829	-0.900	52.986	-0.070	-0.070	0.000	0.000	0.000	0.000
182	A	200	VAL	0	0.006	-0.005	49.350	0.002	0.002	0.000	0.000	0.000	0.000
183	A	201	GLU	-1	-0.756	-0.846	52.715	-0.067	-0.067	0.000	0.000	0.000	0.000
184	A	202	LYS	1	0.871	0.928	54.731	0.067	0.067	0.000	0.000	0.000	0.000
185	A	203	GLU	-1	-0.860	-0.926	54.836	-0.066	-0.066	0.000	0.000	0.000	0.000
186	A	204	GLN	0	-0.088	-0.042	50.658	0.003	0.003	0.000	0.000	0.000	0.000
187	A	205	HIS	1	0.785	0.902	55.861	0.060	0.060	0.000	0.000	0.000	0.000
188	A	206	LEU	0	-0.029	-0.019	52.799	0.002	0.002	0.000	0.000	0.000	0.000
189	A	207	GLY	0	-0.017	-0.002	56.374	0.001	0.001	0.000	0.000	0.000	0.000
190	A	208	VAL	0	-0.053	-0.009	49.954	0.000	0.000	0.000	0.000	0.000	0.000
191	A	209	TYR	0	-0.040	-0.049	49.409	-0.003	-0.003	0.000	0.000	0.000	0.000
192	A	210	ASP	-1	-0.849	-0.921	53.688	-0.063	-0.063	0.000	0.000	0.000	0.000
193	A	211	GLU	-1	-0.820	-0.903	55.509	-0.062	-0.062	0.000	0.000	0.000	0.000
194	A	212	ASP	-1	-0.829	-0.938	56.645	-0.061	-0.061	0.000	0.000	0.000	0.000
195	A	213	THR	0	-0.033	-0.029	51.934	0.000	0.000	0.000	0.000	0.000	0.000
196	A	214	MET	0	-0.069	-0.016	52.837	-0.001	-0.001	0.000	0.000	0.000	0.000
197	A	215	VAL	0	-0.006	-0.010	48.061	-0.002	-0.002	0.000	0.000	0.000	0.000
198	A	216	VAL	0	0.023	0.003	44.929	0.002	0.002	0.000	0.000	0.000	0.000
199	A	217	GLY	0	-0.005	0.020	44.986	-0.004	-0.004	0.000	0.000	0.000	0.000
200	A	218	MET	0	-0.043	-0.029	40.263	0.001	0.001	0.000	0.000	0.000	0.000
201	A	219	ALA	0	0.034	0.008	40.668	-0.004	-0.004	0.000	0.000	0.000	0.000
202	A	220	ARG	1	0.790	0.859	37.270	0.131	0.131	0.000	0.000	0.000	0.000
203	A	221	VAL	0	0.014	-0.010	35.690	0.001	0.001	0.000	0.000	0.000	0.000
204	A	222	ALA	0	-0.023	-0.022	33.349	-0.010	-0.010	0.000	0.000	0.000	0.000
205	A	223	CYS	0	-0.034	0.020	34.363	-0.009	-0.009	0.000	0.000	0.000	0.000
206	A	224	ALA	0	0.015	0.006	36.171	0.008	0.008	0.000	0.000	0.000	0.000
207	A	225	ASP	-1	-0.860	-0.910	38.683	-0.129	-0.129	0.000	0.000	0.000	0.000
208	A	226	GLN	0	0.039	0.040	38.722	-0.004	-0.004	0.000	0.000	0.000	0.000
209	A	227	LYS	1	0.881	0.948	40.884	0.100	0.100	0.000	0.000	0.000	0.000
210	A	228	ILE	0	-0.006	-0.007	41.595	-0.004	-0.004	0.000	0.000	0.000	0.000
211	A	229	VAL	0	-0.044	-0.015	45.220	0.005	0.005	0.000	0.000	0.000	0.000
212	A	230	TYR	0	0.042	0.015	48.233	-0.002	-0.002	0.000	0.000	0.000	0.000
213	A	231	GLY	0	0.036	-0.020	50.205	0.004	0.004	0.000	0.000	0.000	0.000
214	A	232	LYS	1	0.855	0.943	52.383	0.062	0.062	0.000	0.000	0.000	0.000
215	A	233	MET	0	0.007	0.018	50.125	-0.001	-0.001	0.000	0.000	0.000	0.000
216	A	234	LYS	1	0.824	0.903	53.456	0.058	0.058	0.000	0.000	0.000	0.000
217	A	235	ASP	-1	-0.856	-0.918	55.189	-0.066	-0.066	0.000	0.000	0.000	0.000
218	A	236	LEU	0	-0.042	-0.033	48.980	-0.001	-0.001	0.000	0.000	0.000	0.000
219	A	237	LEU	0	-0.018	0.008	51.242	-0.003	-0.003	0.000	0.000	0.000	0.000
220	A	238	HIS	0	-0.005	0.010	52.611	-0.002	-0.002	0.000	0.000	0.000	0.000
221	A	239	TYR	0	-0.016	0.005	49.583	0.000	0.000	0.000	0.000	0.000	0.000
222	A	240	ASP	-1	-0.860	-0.913	48.731	-0.097	-0.097	0.000	0.000	0.000	0.000
223	A	241	PHE	0	0.006	-0.013	45.000	0.000	0.000	0.000	0.000	0.000	0.000
224	A	242	GLY	0	0.010	0.021	44.791	-0.005	-0.005	0.000	0.000	0.000	0.000
225	A	243	ALA	0	0.006	0.003	40.280	-0.001	-0.001	0.000	0.000	0.000	0.000
226	A	244	PRO	0	-0.008	0.022	37.835	0.000	0.000	0.000	0.000	0.000	0.000
227	A	245	MET	0	0.035	0.009	32.159	-0.002	-0.002	0.000	0.000	0.000	0.000
228	A	246	HIS	0	0.024	-0.003	37.439	0.006	0.006	0.000	0.000	0.000	0.000
229	A	247	CYS	0	-0.034	-0.012	38.178	-0.008	-0.008	0.000	0.000	0.000	0.000
230	A	248	LEU	0	0.027	0.014	40.322	0.005	0.005	0.000	0.000	0.000	0.000
231	A	249	LEU	0	0.011	0.004	40.064	-0.005	-0.005	0.000	0.000	0.000	0.000
232	A	250	ILE	0	-0.013	-0.013	43.688	0.005	0.005	0.000	0.000	0.000	0.000
233	A	251	PRO	0	0.007	0.012	45.933	-0.002	-0.002	0.000	0.000	0.000	0.000
234	A	252	ALA	0	0.020	0.009	47.289	0.002	0.002	0.000	0.000	0.000	0.000
235	A	253	PRO	0	-0.047	-0.028	48.747	0.001	0.001	0.000	0.000	0.000	0.000
236	A	254	GLN	0	-0.019	0.007	50.800	0.001	0.001	0.000	0.000	0.000	0.000
237	A	255	VAL	0	-0.014	0.007	48.980	-0.003	-0.003	0.000	0.000	0.000	0.000
238	A	256	ASP	-1	-0.822	-0.903	48.296	-0.073	-0.073	0.000	0.000	0.000	0.000
239	A	257	ASP	-1	-0.848	-0.936	51.013	-0.062	-0.062	0.000	0.000	0.000	0.000
240	A	258	PRO	0	-0.007	-0.009	48.452	-0.001	-0.001	0.000	0.000	0.000	0.000
241	A	259	GLU	-1	-0.747	-0.860	45.614	-0.092	-0.092	0.000	0.000	0.000	0.000
242	A	260	LEU	0	-0.020	-0.018	48.361	-0.002	-0.002	0.000	0.000	0.000	0.000
243	A	261	ASP	-1	-0.908	-0.948	51.062	-0.067	-0.067	0.000	0.000	0.000	0.000
244	A	262	GLN	0	-0.096	-0.044	45.981	-0.003	-0.003	0.000	0.000	0.000	0.000
245	A	263	LEU	0	0.018	0.005	46.588	-0.002	-0.002	0.000	0.000	0.000	0.000
246	A	264	GLU	-1	-0.780	-0.855	49.222	-0.068	-0.068	0.000	0.000	0.000	0.000
247	A	265	TYR	0	-0.051	-0.025	49.048	0.002	0.002	0.000	0.000	0.000	0.000
248	A	266	PHE	0	-0.053	-0.024	44.723	-0.001	-0.001	0.000	0.000	0.000	0.000
249	A	267	LYS	1	0.778	0.889	50.017	0.066	0.066	0.000	0.000	0.000	0.000
250	A	268	TYR	0	0.025	0.011	53.324	0.000	0.000	0.000	0.000	0.000	0.000
251	A	269	LYS	1	0.867	0.923	54.264	0.075	0.075	0.000	0.000	0.000	0.000
252	A	270	PRO	0	-0.002	0.017	56.497	-0.002	-0.002	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:-1:GLY)