FMO DATABASE

FMODB ID: K9853

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

Total energy (hartree)

FMO2-HF: Electronic energy	-3267562.014044
FMO2-HF: Nuclear repulsion	3164799.143033
FMO2-HF: Total energy	-102762.87101
FMO2-MP2: Total energy	-103054.647088

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.
-1.241	0.253	-0.006	-0.821	-0.668	0.003

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 : 0.043 / q_NPA : 0.020

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	-0.035	-0.009	3.859	-0.565	0.817	-0.005	-0.750	-0.628	0.003
4	A	2	LEU	0	0.022	0.015	6.379	0.348	0.348	0.000	0.000	0.000	0.000
5	A	3	TYR	0	-0.001	-0.012	5.995	0.564	0.564	0.000	0.000	0.000	0.000
6	A	4	ILE	0	-0.021	-0.010	11.696	0.091	0.091	0.000	0.000	0.000	0.000
7	A	5	ILE	0	-0.018	-0.014	13.984	0.032	0.032	0.000	0.000	0.000	0.000
8	A	6	GLY	0	0.016	0.015	17.589	0.024	0.024	0.000	0.000	0.000	0.000
9	A	7	LEU	0	-0.011	-0.019	21.144	-0.004	-0.004	0.000	0.000	0.000	0.000
10	A	8	GLY	0	0.002	0.017	23.195	0.017	0.017	0.000	0.000	0.000	0.000
11	A	9	LEU	0	-0.064	-0.053	26.265	-0.006	-0.006	0.000	0.000	0.000	0.000
12	A	10	TYR	0	-0.005	-0.006	29.803	0.014	0.014	0.000	0.000	0.000	0.000
13	A	11	ASP	-1	-0.772	-0.868	29.887	-0.189	-0.189	0.000	0.000	0.000	0.000
14	A	12	GLU	-1	-0.823	-0.913	25.802	-0.227	-0.227	0.000	0.000	0.000	0.000
15	A	13	LYS	1	0.729	0.832	25.252	0.167	0.167	0.000	0.000	0.000	0.000
16	A	14	ASP	-1	-0.775	-0.867	26.684	-0.202	-0.202	0.000	0.000	0.000	0.000
17	A	15	ILE	0	-0.067	-0.004	18.794	-0.014	-0.014	0.000	0.000	0.000	0.000
18	A	16	THR	0	0.046	0.019	19.478	-0.001	-0.001	0.000	0.000	0.000	0.000
19	A	17	VAL	0	0.028	0.003	19.057	-0.035	-0.035	0.000	0.000	0.000	0.000
20	A	18	ARG	1	0.837	0.883	13.976	0.339	0.339	0.000	0.000	0.000	0.000
21	A	19	GLY	0	0.056	0.024	14.920	-0.097	-0.097	0.000	0.000	0.000	0.000
22	A	20	LEU	0	0.024	0.010	16.157	-0.068	-0.068	0.000	0.000	0.000	0.000
23	A	21	GLU	-1	-0.821	-0.884	13.875	-0.435	-0.435	0.000	0.000	0.000	0.000
24	A	22	ALA	0	0.007	0.014	11.571	-0.081	-0.081	0.000	0.000	0.000	0.000
25	A	23	VAL	0	0.029	0.018	12.161	-0.159	-0.159	0.000	0.000	0.000	0.000
26	A	24	LYS	1	0.859	0.927	14.530	0.347	0.347	0.000	0.000	0.000	0.000
27	A	25	SER	0	-0.103	-0.057	9.570	-0.058	-0.058	0.000	0.000	0.000	0.000
28	A	26	CYS	0	-0.046	-0.005	9.761	-0.248	-0.248	0.000	0.000	0.000	0.000
29	A	27	ASP	-1	-0.863	-0.921	8.352	-1.776	-1.776	0.000	0.000	0.000	0.000
30	A	28	LEU	0	-0.056	-0.031	11.486	0.222	0.222	0.000	0.000	0.000	0.000
31	A	29	VAL	0	0.037	0.012	13.750	-0.115	-0.115	0.000	0.000	0.000	0.000
32	A	30	PHE	0	0.024	0.013	15.232	0.072	0.072	0.000	0.000	0.000	0.000
33	A	31	LEU	0	0.012	0.002	18.978	-0.017	-0.017	0.000	0.000	0.000	0.000
34	A	32	GLU	-1	-0.801	-0.886	22.136	-0.302	-0.302	0.000	0.000	0.000	0.000
35	A	33	HIS	0	0.047	0.033	23.969	-0.003	-0.003	0.000	0.000	0.000	0.000
36	A	34	TYR	0	-0.018	-0.017	27.530	0.011	0.011	0.000	0.000	0.000	0.000
37	A	35	THR	0	-0.026	-0.046	23.933	0.012	0.012	0.000	0.000	0.000	0.000
38	A	36	ALA	0	-0.028	-0.006	27.403	0.005	0.005	0.000	0.000	0.000	0.000
39	A	37	ILE	0	-0.066	-0.024	30.255	0.014	0.014	0.000	0.000	0.000	0.000
40	A	38	LEU	0	-0.014	0.006	26.446	0.007	0.007	0.000	0.000	0.000	0.000
41	A	39	GLN	0	-0.031	-0.035	30.834	0.004	0.004	0.000	0.000	0.000	0.000
42	A	40	CYS	0	-0.051	-0.035	28.680	0.000	0.000	0.000	0.000	0.000	0.000
43	A	41	ASP	-1	-0.893	-0.930	30.296	-0.189	-0.189	0.000	0.000	0.000	0.000
44	A	42	VAL	0	0.028	0.000	26.391	-0.010	-0.010	0.000	0.000	0.000	0.000
45	A	43	ALA	0	0.015	0.001	26.976	-0.017	-0.017	0.000	0.000	0.000	0.000
46	A	44	LYS	1	0.898	0.941	27.975	0.174	0.174	0.000	0.000	0.000	0.000
47	A	45	LEU	0	0.034	0.023	23.595	-0.005	-0.005	0.000	0.000	0.000	0.000
48	A	46	GLU	-1	-0.774	-0.862	23.200	-0.344	-0.344	0.000	0.000	0.000	0.000
49	A	47	GLU	-1	-0.906	-0.945	23.391	-0.214	-0.214	0.000	0.000	0.000	0.000
50	A	48	PHE	0	-0.016	0.005	23.619	-0.003	-0.003	0.000	0.000	0.000	0.000
51	A	49	TYR	0	0.026	-0.022	19.775	-0.025	-0.025	0.000	0.000	0.000	0.000
52	A	50	GLY	0	-0.025	0.003	19.605	-0.035	-0.035	0.000	0.000	0.000	0.000
53	A	51	LYS	1	0.811	0.915	13.701	0.779	0.779	0.000	0.000	0.000	0.000
54	A	52	LYS	1	0.797	0.874	19.882	0.338	0.338	0.000	0.000	0.000	0.000
55	A	53	VAL	0	-0.013	-0.015	19.541	-0.058	-0.058	0.000	0.000	0.000	0.000
56	A	54	ILE	0	-0.035	-0.007	18.559	0.046	0.046	0.000	0.000	0.000	0.000
57	A	55	ILE	0	-0.002	0.001	21.815	-0.023	-0.023	0.000	0.000	0.000	0.000
58	A	56	GLY	0	0.003	0.010	23.307	0.020	0.020	0.000	0.000	0.000	0.000
59	A	64	GLU	-1	-0.920	-0.972	24.506	-0.285	-0.285	0.000	0.000	0.000	0.000
60	A	65	ALA	0	-0.021	-0.021	21.154	-0.004	-0.004	0.000	0.000	0.000	0.000
61	A	66	ASP	-1	-0.870	-0.925	19.199	-0.382	-0.382	0.000	0.000	0.000	0.000
62	A	67	GLN	0	-0.032	-0.027	17.552	-0.088	-0.088	0.000	0.000	0.000	0.000
63	A	68	ILE	0	0.001	0.009	15.549	-0.053	-0.053	0.000	0.000	0.000	0.000
64	A	69	LEU	0	-0.023	-0.025	13.684	-0.129	-0.129	0.000	0.000	0.000	0.000
65	A	70	GLU	-1	-0.765	-0.873	12.798	-0.531	-0.531	0.000	0.000	0.000	0.000
66	A	71	PRO	0	-0.040	-0.022	12.405	-0.061	-0.061	0.000	0.000	0.000	0.000
67	A	72	ALA	0	0.067	0.031	9.477	-0.194	-0.194	0.000	0.000	0.000	0.000
68	A	73	LYS	1	0.809	0.908	8.263	0.053	0.053	0.000	0.000	0.000	0.000
69	A	74	THR	0	-0.087	-0.045	7.063	0.234	0.234	0.000	0.000	0.000	0.000
70	A	75	LYS	1	0.907	0.961	6.985	1.006	1.006	0.000	0.000	0.000	0.000
71	A	76	ASN	0	0.001	0.006	3.715	0.169	0.281	-0.001	-0.071	-0.040	0.000
72	A	77	VAL	0	-0.004	-0.002	7.642	0.563	0.563	0.000	0.000	0.000	0.000
73	A	78	ALA	0	0.045	0.014	11.178	-0.055	-0.055	0.000	0.000	0.000	0.000
74	A	79	LEU	0	-0.045	-0.015	13.717	0.090	0.090	0.000	0.000	0.000	0.000
75	A	80	LEU	0	-0.011	0.000	16.843	0.010	0.010	0.000	0.000	0.000	0.000
76	A	81	VAL	0	0.018	-0.004	19.658	0.032	0.032	0.000	0.000	0.000	0.000
77	A	82	VAL	0	0.035	0.028	22.564	0.003	0.003	0.000	0.000	0.000	0.000
78	A	83	GLY	0	-0.028	-0.010	25.653	0.003	0.003	0.000	0.000	0.000	0.000
79	A	84	ASP	-1	-0.759	-0.889	22.388	-0.311	-0.311	0.000	0.000	0.000	0.000
80	A	85	VAL	0	-0.013	0.000	18.156	0.011	0.011	0.000	0.000	0.000	0.000
81	A	86	TYR	0	0.011	-0.001	18.264	0.000	0.000	0.000	0.000	0.000	0.000
82	A	87	GLY	0	-0.028	-0.020	23.503	0.020	0.020	0.000	0.000	0.000	0.000
83	A	88	ALA	0	0.050	0.026	25.619	0.016	0.016	0.000	0.000	0.000	0.000
84	A	89	THR	0	-0.064	-0.016	25.866	0.015	0.015	0.000	0.000	0.000	0.000
85	A	90	THR	0	0.045	0.003	25.651	-0.008	-0.008	0.000	0.000	0.000	0.000
86	A	91	HIS	1	0.791	0.867	20.795	0.321	0.321	0.000	0.000	0.000	0.000
87	A	92	SER	0	-0.003	-0.001	20.832	-0.030	-0.030	0.000	0.000	0.000	0.000
88	A	93	ASP	-1	-0.829	-0.900	21.060	-0.265	-0.265	0.000	0.000	0.000	0.000
89	A	94	ILE	0	0.019	0.017	16.488	-0.006	-0.006	0.000	0.000	0.000	0.000
90	A	95	PHE	0	0.040	0.025	15.676	-0.042	-0.042	0.000	0.000	0.000	0.000
91	A	96	VAL	0	0.000	0.007	16.622	0.004	0.004	0.000	0.000	0.000	0.000
92	A	97	ARG	1	0.853	0.892	17.636	0.338	0.338	0.000	0.000	0.000	0.000
93	A	98	CYS	0	-0.004	0.000	12.656	-0.027	-0.027	0.000	0.000	0.000	0.000
94	A	99	GLN	0	-0.006	-0.007	13.282	0.020	0.020	0.000	0.000	0.000	0.000
95	A	100	LYS	1	0.885	0.945	15.097	0.226	0.226	0.000	0.000	0.000	0.000
96	A	101	MET	0	-0.045	-0.006	13.718	0.035	0.035	0.000	0.000	0.000	0.000
97	A	102	GLY	0	-0.015	0.005	11.414	-0.021	-0.021	0.000	0.000	0.000	0.000
98	A	103	ILE	0	-0.049	-0.015	8.671	-0.025	-0.025	0.000	0.000	0.000	0.000
99	A	104	GLU	-1	-0.894	-0.949	6.188	-0.316	-0.316	0.000	0.000	0.000	0.000
100	A	105	VAL	0	-0.003	-0.018	8.249	-0.315	-0.315	0.000	0.000	0.000	0.000
101	A	106	LYS	1	0.862	0.944	9.546	0.755	0.755	0.000	0.000	0.000	0.000
102	A	107	VAL	0	0.018	0.008	11.438	-0.019	-0.019	0.000	0.000	0.000	0.000
103	A	108	ILE	0	-0.076	-0.039	12.693	0.022	0.022	0.000	0.000	0.000	0.000
104	A	109	HIS	0	0.042	0.014	16.485	-0.015	-0.015	0.000	0.000	0.000	0.000
105	A	110	ASN	0	-0.071	-0.039	20.227	0.017	0.017	0.000	0.000	0.000	0.000
106	A	111	ALA	0	0.001	0.008	23.376	0.014	0.014	0.000	0.000	0.000	0.000
107	A	112	SER	0	0.026	0.000	26.989	-0.013	-0.013	0.000	0.000	0.000	0.000
108	A	113	ILE	0	0.078	0.031	28.744	0.012	0.012	0.000	0.000	0.000	0.000
109	A	114	MET	0	-0.003	0.004	30.874	0.013	0.013	0.000	0.000	0.000	0.000
110	A	115	ASN	0	0.014	0.010	29.736	-0.002	-0.002	0.000	0.000	0.000	0.000
111	A	116	ALA	0	0.024	0.013	32.435	0.008	0.008	0.000	0.000	0.000	0.000
112	A	117	ILE	0	0.041	0.013	34.136	0.007	0.007	0.000	0.000	0.000	0.000
113	A	118	GLY	0	0.031	0.036	36.693	0.007	0.007	0.000	0.000	0.000	0.000
114	A	119	CYS	0	-0.103	-0.046	37.878	0.006	0.006	0.000	0.000	0.000	0.000
115	A	120	SER	0	0.001	-0.020	39.953	0.005	0.005	0.000	0.000	0.000	0.000
116	A	121	GLY	0	0.017	-0.004	42.276	0.004	0.004	0.000	0.000	0.000	0.000
117	A	122	LEU	0	-0.053	-0.011	42.425	0.003	0.003	0.000	0.000	0.000	0.000
118	A	123	GLN	0	0.030	0.006	39.864	-0.009	-0.009	0.000	0.000	0.000	0.000
119	A	124	LEU	0	0.038	0.008	34.518	0.000	0.000	0.000	0.000	0.000	0.000
120	A	125	TYR	0	-0.073	-0.049	35.274	0.001	0.001	0.000	0.000	0.000	0.000
121	A	126	ARG	1	0.799	0.894	39.097	0.058	0.058	0.000	0.000	0.000	0.000
122	A	127	PHE	0	-0.044	-0.014	38.362	0.001	0.001	0.000	0.000	0.000	0.000
123	A	128	GLY	0	0.048	0.032	39.379	0.001	0.001	0.000	0.000	0.000	0.000
124	A	129	GLN	0	-0.072	-0.028	37.204	-0.009	-0.009	0.000	0.000	0.000	0.000
125	A	130	THR	0	0.028	-0.012	34.388	0.005	0.005	0.000	0.000	0.000	0.000
126	A	131	VAL	0	-0.066	-0.020	37.102	0.001	0.001	0.000	0.000	0.000	0.000
127	A	132	SER	0	0.006	-0.002	35.257	-0.005	-0.005	0.000	0.000	0.000	0.000
128	A	133	VAL	0	-0.004	0.005	38.438	0.005	0.005	0.000	0.000	0.000	0.000
129	A	134	CYS	0	0.012	-0.003	38.380	-0.005	-0.005	0.000	0.000	0.000	0.000
130	A	135	PHE	0	0.022	-0.010	40.040	0.007	0.007	0.000	0.000	0.000	0.000
131	A	136	TRP	0	-0.026	-0.011	43.174	0.001	0.001	0.000	0.000	0.000	0.000
132	A	137	SER	0	-0.007	-0.012	44.889	-0.003	-0.003	0.000	0.000	0.000	0.000
133	A	138	GLU	-1	-0.931	-0.963	46.901	-0.071	-0.071	0.000	0.000	0.000	0.000
134	A	139	HIS	0	-0.006	-0.007	49.880	0.001	0.001	0.000	0.000	0.000	0.000
135	A	140	TRP	0	-0.055	-0.012	40.667	0.003	0.003	0.000	0.000	0.000	0.000
136	A	141	ARG	1	0.874	0.915	46.792	0.061	0.061	0.000	0.000	0.000	0.000
137	A	142	PRO	0	-0.030	0.008	42.580	0.003	0.003	0.000	0.000	0.000	0.000
138	A	143	SER	0	0.098	0.038	44.923	-0.002	-0.002	0.000	0.000	0.000	0.000
139	A	144	SER	0	-0.013	-0.022	41.640	0.002	0.002	0.000	0.000	0.000	0.000
140	A	145	TYR	0	-0.010	-0.024	41.744	0.002	0.002	0.000	0.000	0.000	0.000
141	A	146	TYR	0	-0.002	-0.020	43.002	0.002	0.002	0.000	0.000	0.000	0.000
142	A	147	PRO	0	0.023	0.006	44.912	0.002	0.002	0.000	0.000	0.000	0.000
143	A	148	LYS	1	0.872	0.941	37.925	0.090	0.090	0.000	0.000	0.000	0.000
144	A	149	ILE	0	0.044	0.022	43.610	0.001	0.001	0.000	0.000	0.000	0.000
145	A	150	LYS	1	0.829	0.911	45.362	0.050	0.050	0.000	0.000	0.000	0.000
146	A	151	ILE	0	-0.026	-0.007	43.879	0.002	0.002	0.000	0.000	0.000	0.000
147	A	152	ASN	0	-0.002	-0.021	41.109	0.004	0.004	0.000	0.000	0.000	0.000
148	A	153	ARG	1	0.872	0.922	45.065	0.061	0.061	0.000	0.000	0.000	0.000
149	A	154	ASP	-1	-0.814	-0.896	48.529	-0.046	-0.046	0.000	0.000	0.000	0.000
150	A	155	ASN	0	-0.129	-0.069	46.407	0.005	0.005	0.000	0.000	0.000	0.000
151	A	156	ASN	0	-0.032	-0.033	47.470	-0.001	-0.001	0.000	0.000	0.000	0.000
152	A	157	MET	0	-0.026	0.002	42.469	-0.001	-0.001	0.000	0.000	0.000	0.000
153	A	158	HIS	0	0.011	-0.002	42.575	0.000	0.000	0.000	0.000	0.000	0.000
154	A	159	THR	0	-0.011	-0.006	41.250	-0.002	-0.002	0.000	0.000	0.000	0.000
155	A	160	LEU	0	0.002	0.015	35.182	0.000	0.000	0.000	0.000	0.000	0.000
156	A	161	VAL	0	0.000	-0.012	39.366	-0.001	-0.001	0.000	0.000	0.000	0.000
157	A	162	LEU	0	0.016	0.005	33.500	-0.002	-0.002	0.000	0.000	0.000	0.000
158	A	163	LEU	0	0.006	-0.016	37.267	0.007	0.007	0.000	0.000	0.000	0.000
159	A	164	ASP	-1	-0.796	-0.894	36.715	-0.137	-0.137	0.000	0.000	0.000	0.000
160	A	165	ILE	0	-0.026	-0.017	32.762	0.000	0.000	0.000	0.000	0.000	0.000
161	A	166	LYS	1	0.819	0.906	34.625	0.115	0.115	0.000	0.000	0.000	0.000
162	A	167	VAL	0	0.008	-0.005	32.301	0.000	0.000	0.000	0.000	0.000	0.000
163	A	168	LYS	1	0.853	0.923	35.415	0.138	0.138	0.000	0.000	0.000	0.000
164	A	169	GLU	-1	-0.853	-0.902	37.269	-0.111	-0.111	0.000	0.000	0.000	0.000
165	A	183	GLU	-1	-0.800	-0.888	37.691	-0.137	-0.137	0.000	0.000	0.000	0.000
166	A	184	PRO	0	-0.002	-0.008	37.144	-0.009	-0.009	0.000	0.000	0.000	0.000
167	A	185	PRO	0	-0.012	-0.023	33.885	0.006	0.006	0.000	0.000	0.000	0.000
168	A	186	ARG	1	0.895	0.977	36.570	0.112	0.112	0.000	0.000	0.000	0.000
169	A	187	TYR	0	0.039	-0.005	33.499	-0.002	-0.002	0.000	0.000	0.000	0.000
170	A	188	MET	0	-0.074	-0.015	39.065	0.007	0.007	0.000	0.000	0.000	0.000
171	A	189	THR	0	0.010	-0.013	41.061	-0.002	-0.002	0.000	0.000	0.000	0.000
172	A	190	ILE	0	0.001	-0.013	42.856	0.002	0.002	0.000	0.000	0.000	0.000
173	A	191	ASN	0	-0.050	-0.036	45.119	-0.001	-0.001	0.000	0.000	0.000	0.000
174	A	192	GLN	0	0.099	0.053	45.357	-0.001	-0.001	0.000	0.000	0.000	0.000
175	A	193	CYS	0	-0.049	0.002	43.804	0.002	0.002	0.000	0.000	0.000	0.000
176	A	194	ILE	0	0.001	-0.009	45.960	0.003	0.003	0.000	0.000	0.000	0.000
177	A	195	GLU	-1	-0.926	-0.960	49.240	-0.071	-0.071	0.000	0.000	0.000	0.000
178	A	196	GLN	0	0.026	0.029	45.076	0.003	0.003	0.000	0.000	0.000	0.000
179	A	197	LEU	0	-0.004	-0.002	45.877	0.003	0.003	0.000	0.000	0.000	0.000
180	A	198	LEU	0	0.024	0.017	49.469	0.003	0.003	0.000	0.000	0.000	0.000
181	A	199	GLU	-1	-0.803	-0.885	52.264	-0.059	-0.059	0.000	0.000	0.000	0.000
182	A	200	VAL	0	0.003	-0.008	48.697	0.003	0.003	0.000	0.000	0.000	0.000
183	A	201	GLU	-1	-0.762	-0.853	52.067	-0.050	-0.050	0.000	0.000	0.000	0.000
184	A	202	LYS	1	0.837	0.904	54.260	0.057	0.057	0.000	0.000	0.000	0.000
185	A	203	GLU	-1	-0.837	-0.912	54.082	-0.055	-0.055	0.000	0.000	0.000	0.000
186	A	204	GLN	0	-0.100	-0.045	49.718	0.002	0.002	0.000	0.000	0.000	0.000
187	A	205	HIS	1	0.790	0.909	55.055	0.047	0.047	0.000	0.000	0.000	0.000
188	A	206	LEU	0	-0.018	-0.018	52.027	0.002	0.002	0.000	0.000	0.000	0.000
189	A	207	GLY	0	-0.014	-0.003	55.429	0.001	0.001	0.000	0.000	0.000	0.000
190	A	208	VAL	0	-0.041	-0.004	49.220	0.000	0.000	0.000	0.000	0.000	0.000
191	A	209	TYR	0	-0.032	-0.047	48.739	-0.002	-0.002	0.000	0.000	0.000	0.000
192	A	210	ASP	-1	-0.798	-0.883	53.220	-0.049	-0.049	0.000	0.000	0.000	0.000
193	A	211	GLU	-1	-0.821	-0.909	54.936	-0.052	-0.052	0.000	0.000	0.000	0.000
194	A	212	ASP	-1	-0.851	-0.941	56.586	-0.049	-0.049	0.000	0.000	0.000	0.000
195	A	213	THR	0	-0.041	-0.040	51.668	0.000	0.000	0.000	0.000	0.000	0.000
196	A	214	MET	0	-0.073	-0.015	52.328	-0.002	-0.002	0.000	0.000	0.000	0.000
197	A	215	VAL	0	-0.019	-0.012	47.756	-0.001	-0.001	0.000	0.000	0.000	0.000
198	A	216	VAL	0	0.010	-0.007	44.507	0.002	0.002	0.000	0.000	0.000	0.000
199	A	217	GLY	0	0.001	0.026	44.500	-0.004	-0.004	0.000	0.000	0.000	0.000
200	A	218	MET	0	-0.034	-0.029	39.485	0.001	0.001	0.000	0.000	0.000	0.000
201	A	219	ALA	0	0.038	0.014	39.843	-0.004	-0.004	0.000	0.000	0.000	0.000
202	A	220	ARG	1	0.775	0.842	36.643	0.120	0.120	0.000	0.000	0.000	0.000
203	A	221	VAL	0	0.023	-0.006	35.155	0.001	0.001	0.000	0.000	0.000	0.000
204	A	222	ALA	0	-0.028	-0.025	32.942	-0.009	-0.009	0.000	0.000	0.000	0.000
205	A	223	CYS	0	-0.047	0.020	34.432	-0.007	-0.007	0.000	0.000	0.000	0.000
206	A	224	ALA	0	-0.005	0.000	35.867	0.008	0.008	0.000	0.000	0.000	0.000
207	A	225	ASP	-1	-0.821	-0.885	38.239	-0.119	-0.119	0.000	0.000	0.000	0.000
208	A	226	GLN	0	0.016	0.031	38.258	-0.002	-0.002	0.000	0.000	0.000	0.000
209	A	227	LYS	1	0.849	0.943	40.311	0.087	0.087	0.000	0.000	0.000	0.000
210	A	228	ILE	0	0.006	0.003	41.178	-0.003	-0.003	0.000	0.000	0.000	0.000
211	A	229	VAL	0	-0.034	-0.022	44.722	0.003	0.003	0.000	0.000	0.000	0.000
212	A	230	TYR	0	0.054	0.024	47.624	-0.002	-0.002	0.000	0.000	0.000	0.000
213	A	231	GLY	0	0.039	-0.015	49.819	0.003	0.003	0.000	0.000	0.000	0.000
214	A	232	LYS	1	0.853	0.932	52.035	0.051	0.051	0.000	0.000	0.000	0.000
215	A	233	MET	0	-0.024	0.007	49.819	-0.002	-0.002	0.000	0.000	0.000	0.000
216	A	234	LYS	1	0.809	0.878	53.099	0.047	0.047	0.000	0.000	0.000	0.000
217	A	235	ASP	-1	-0.839	-0.901	54.353	-0.056	-0.056	0.000	0.000	0.000	0.000
218	A	236	LEU	0	-0.028	-0.024	48.353	-0.002	-0.002	0.000	0.000	0.000	0.000
219	A	237	LEU	0	-0.016	0.012	50.428	-0.003	-0.003	0.000	0.000	0.000	0.000
220	A	238	HIS	0	-0.003	0.004	52.103	-0.003	-0.003	0.000	0.000	0.000	0.000
221	A	239	TYR	0	-0.012	0.011	49.372	0.000	0.000	0.000	0.000	0.000	0.000
222	A	240	ASP	-1	-0.848	-0.912	48.065	-0.090	-0.090	0.000	0.000	0.000	0.000
223	A	241	PHE	0	0.005	-0.014	44.303	0.001	0.001	0.000	0.000	0.000	0.000
224	A	242	GLY	0	0.021	0.024	44.209	-0.004	-0.004	0.000	0.000	0.000	0.000
225	A	243	ALA	0	0.010	0.007	40.060	-0.001	-0.001	0.000	0.000	0.000	0.000
226	A	244	PRO	0	0.008	0.025	37.478	0.001	0.001	0.000	0.000	0.000	0.000
227	A	245	MET	0	0.038	0.013	31.555	-0.002	-0.002	0.000	0.000	0.000	0.000
228	A	246	HIS	0	0.003	-0.004	36.802	0.007	0.007	0.000	0.000	0.000	0.000
229	A	247	CYS	0	-0.038	-0.014	37.706	-0.007	-0.007	0.000	0.000	0.000	0.000
230	A	248	LEU	0	0.020	0.013	39.847	0.004	0.004	0.000	0.000	0.000	0.000
231	A	249	LEU	0	-0.007	-0.001	39.659	-0.003	-0.003	0.000	0.000	0.000	0.000
232	A	250	ILE	0	0.007	0.000	43.354	0.004	0.004	0.000	0.000	0.000	0.000
233	A	251	PRO	0	0.000	0.003	45.646	-0.001	-0.001	0.000	0.000	0.000	0.000
234	A	252	ALA	0	0.023	0.023	47.186	0.001	0.001	0.000	0.000	0.000	0.000
235	A	253	PRO	0	-0.039	-0.023	48.661	0.000	0.000	0.000	0.000	0.000	0.000
236	A	254	GLN	0	-0.018	0.006	50.726	0.001	0.001	0.000	0.000	0.000	0.000
237	A	255	VAL	0	-0.007	0.001	48.372	-0.002	-0.002	0.000	0.000	0.000	0.000
238	A	256	ASP	-1	-0.814	-0.891	48.041	-0.048	-0.048	0.000	0.000	0.000	0.000
239	A	257	ASP	-1	-0.869	-0.939	50.341	-0.044	-0.044	0.000	0.000	0.000	0.000
240	A	258	PRO	0	0.000	-0.008	47.853	-0.001	-0.001	0.000	0.000	0.000	0.000
241	A	259	GLU	-1	-0.733	-0.850	45.193	-0.066	-0.066	0.000	0.000	0.000	0.000
242	A	260	LEU	0	-0.027	-0.021	47.721	-0.003	-0.003	0.000	0.000	0.000	0.000
243	A	261	ASP	-1	-0.914	-0.954	50.340	-0.049	-0.049	0.000	0.000	0.000	0.000
244	A	262	GLN	0	-0.094	-0.040	45.383	-0.003	-0.003	0.000	0.000	0.000	0.000
245	A	263	LEU	0	0.007	-0.003	46.161	-0.002	-0.002	0.000	0.000	0.000	0.000
246	A	264	GLU	-1	-0.788	-0.871	48.806	-0.054	-0.054	0.000	0.000	0.000	0.000
247	A	265	TYR	0	-0.051	-0.019	48.800	0.001	0.001	0.000	0.000	0.000	0.000
248	A	266	PHE	0	-0.026	-0.017	44.022	-0.001	-0.001	0.000	0.000	0.000	0.000
249	A	267	LYS	1	0.780	0.895	49.347	0.051	0.051	0.000	0.000	0.000	0.000
250	A	268	TYR	0	0.027	0.014	52.731	-0.001	-0.001	0.000	0.000	0.000	0.000
251	A	269	LYS	1	0.874	0.930	53.335	0.063	0.063	0.000	0.000	0.000	0.000
252	A	270	PRO	0	-0.029	-0.006	55.826	-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)