FMO DATABASE

FMODB ID: LNYJ9

Calculation Name: 4NMI-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4NMI

Chain ID: A

ChEMBL ID:

UniProt ID: Q2TDY4

Base Structure: X-ray

Registration Date: 2023-09-23

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	280
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4125323.066249
FMO2-HF: Nuclear repulsion	4012951.789223
FMO2-HF: Total energy	-112371.277026
FMO2-MP2: Total energy	-112701.365647

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:2:GLU)

Summations of interaction energy for fragment #1(A:2:GLU)

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.
-60.149	-54.874	1.823	-2.654	-4.444	0.022

Interaction energy analysis for fragmet #1(A:2:GLU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.962 / q_NPA : -0.997

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	4	LEU	0	-0.041	-0.024	2.403	-4.065	0.588	1.824	-2.534	-3.944	0.022
4	A	5	TYR	0	-0.079	-0.064	4.502	-4.951	-4.716	0.000	-0.027	-0.208	0.000
5	A	6	PRO	0	0.027	0.044	6.640	-3.407	-3.407	0.000	0.000	0.000	0.000
6	A	7	SER	0	-0.029	-0.062	9.091	-2.596	-2.596	0.000	0.000	0.000	0.000
7	A	8	ARG	1	0.763	0.850	12.828	-17.089	-17.089	0.000	0.000	0.000	0.000
8	A	9	GLN	0	0.005	0.009	8.503	-0.125	-0.125	0.000	0.000	0.000	0.000
9	A	10	ASN	0	-0.015	-0.006	14.215	-1.369	-1.369	0.000	0.000	0.000	0.000
10	A	11	ASN	0	0.046	0.023	17.006	0.213	0.213	0.000	0.000	0.000	0.000
11	A	12	GLN	0	-0.026	-0.014	18.110	-1.042	-1.042	0.000	0.000	0.000	0.000
12	A	13	PRO	0	0.060	0.055	17.459	1.106	1.106	0.000	0.000	0.000	0.000
13	A	14	LYS	1	0.912	0.956	12.978	-22.264	-22.264	0.000	0.000	0.000	0.000
14	A	15	ILE	0	0.059	0.047	16.045	0.849	0.849	0.000	0.000	0.000	0.000
15	A	16	LEU	0	-0.069	-0.035	9.532	0.618	0.618	0.000	0.000	0.000	0.000
16	A	17	LYS	1	0.947	0.963	12.180	-20.530	-20.530	0.000	0.000	0.000	0.000
17	A	18	ARG	1	0.791	0.894	11.111	-17.125	-17.125	0.000	0.000	0.000	0.000
18	A	19	LYS	1	0.893	0.949	5.085	-47.621	-47.574	-0.001	0.000	-0.045	0.000
19	A	20	ASP	-1	-0.759	-0.845	9.588	30.452	30.452	0.000	0.000	0.000	0.000
20	A	21	PRO	0	0.025	0.006	11.573	-1.151	-1.151	0.000	0.000	0.000	0.000
21	A	22	VAL	0	-0.001	0.020	14.974	0.513	0.513	0.000	0.000	0.000	0.000
22	A	23	ILE	0	-0.007	0.004	17.812	-0.288	-0.288	0.000	0.000	0.000	0.000
23	A	24	TYR	0	-0.087	-0.075	13.021	0.836	0.836	0.000	0.000	0.000	0.000
24	A	25	THR	0	-0.051	-0.037	18.609	0.125	0.125	0.000	0.000	0.000	0.000
25	A	26	ASP	-1	-0.857	-0.917	22.029	13.262	13.262	0.000	0.000	0.000	0.000
26	A	27	ARG	1	0.798	0.841	23.438	-12.163	-12.163	0.000	0.000	0.000	0.000
27	A	28	SER	0	-0.076	-0.032	26.024	-0.399	-0.399	0.000	0.000	0.000	0.000
28	A	29	LYS	1	0.851	0.910	24.323	-12.368	-12.368	0.000	0.000	0.000	0.000
29	A	30	ASP	-1	-0.731	-0.842	27.859	10.866	10.866	0.000	0.000	0.000	0.000
30	A	31	ASN	0	-0.032	-0.023	29.722	0.057	0.057	0.000	0.000	0.000	0.000
31	A	32	GLN	0	-0.046	-0.029	28.740	-0.120	-0.120	0.000	0.000	0.000	0.000
32	A	33	ALA	0	-0.027	0.008	28.809	0.088	0.088	0.000	0.000	0.000	0.000
33	A	34	PRO	0	-0.004	0.001	29.300	-0.259	-0.259	0.000	0.000	0.000	0.000
34	A	35	ILE	0	-0.017	-0.008	27.721	-0.201	-0.201	0.000	0.000	0.000	0.000
35	A	36	THR	0	-0.010	-0.037	31.997	0.152	0.152	0.000	0.000	0.000	0.000
36	A	37	LYS	1	0.939	0.957	30.944	-9.681	-9.681	0.000	0.000	0.000	0.000
37	A	38	GLU	-1	-0.854	-0.914	30.678	9.246	9.246	0.000	0.000	0.000	0.000
38	A	39	GLN	0	0.025	0.015	30.994	0.233	0.233	0.000	0.000	0.000	0.000
39	A	40	LEU	0	0.028	0.012	26.204	0.384	0.384	0.000	0.000	0.000	0.000
40	A	41	ASP	-1	-0.782	-0.876	26.388	11.080	11.080	0.000	0.000	0.000	0.000
41	A	42	SER	0	-0.049	-0.015	27.212	0.384	0.384	0.000	0.000	0.000	0.000
42	A	43	TYR	0	0.001	-0.005	20.072	0.159	0.159	0.000	0.000	0.000	0.000
43	A	44	GLU	-1	-0.850	-0.920	21.964	13.509	13.509	0.000	0.000	0.000	0.000
44	A	45	LYS	1	0.935	0.963	22.629	-10.098	-10.098	0.000	0.000	0.000	0.000
45	A	46	ASN	0	-0.023	-0.018	24.436	0.308	0.308	0.000	0.000	0.000	0.000
46	A	47	GLY	0	0.075	0.058	22.123	0.182	0.182	0.000	0.000	0.000	0.000
47	A	48	PHE	0	-0.023	-0.033	22.884	0.147	0.147	0.000	0.000	0.000	0.000
48	A	49	LEU	0	0.004	0.006	25.651	-0.191	-0.191	0.000	0.000	0.000	0.000
49	A	50	GLN	0	-0.053	-0.030	28.706	-0.053	-0.053	0.000	0.000	0.000	0.000
50	A	51	ILE	0	-0.009	-0.008	31.647	-0.126	-0.126	0.000	0.000	0.000	0.000
51	A	52	LYS	1	0.913	0.956	34.238	-8.145	-8.145	0.000	0.000	0.000	0.000
52	A	53	ASN	0	-0.018	-0.019	37.803	0.008	0.008	0.000	0.000	0.000	0.000
53	A	54	PHE	0	0.006	0.013	31.910	0.012	0.012	0.000	0.000	0.000	0.000
54	A	55	PHE	0	-0.034	-0.016	34.298	0.094	0.094	0.000	0.000	0.000	0.000
55	A	56	SER	0	-0.009	-0.028	39.434	-0.017	-0.017	0.000	0.000	0.000	0.000
56	A	57	GLU	-1	-0.944	-0.992	43.029	6.576	6.576	0.000	0.000	0.000	0.000
57	A	58	ASP	-1	-0.841	-0.905	45.502	6.844	6.844	0.000	0.000	0.000	0.000
58	A	59	GLU	-1	-0.703	-0.803	40.639	7.777	7.777	0.000	0.000	0.000	0.000
59	A	60	VAL	0	-0.026	-0.011	40.334	0.147	0.147	0.000	0.000	0.000	0.000
60	A	61	ILE	0	-0.015	-0.004	42.094	0.044	0.044	0.000	0.000	0.000	0.000
61	A	62	ASP	-1	-0.838	-0.902	43.070	6.796	6.796	0.000	0.000	0.000	0.000
62	A	63	MET	0	-0.017	-0.002	35.304	0.095	0.095	0.000	0.000	0.000	0.000
63	A	64	GLN	0	-0.083	-0.054	40.272	-0.017	-0.017	0.000	0.000	0.000	0.000
64	A	65	LYS	1	0.831	0.906	42.183	-6.627	-6.627	0.000	0.000	0.000	0.000
65	A	66	ALA	0	0.079	0.057	40.148	-0.022	-0.022	0.000	0.000	0.000	0.000
66	A	67	ILE	0	-0.061	-0.024	36.265	0.085	0.085	0.000	0.000	0.000	0.000
67	A	68	PHE	0	-0.005	-0.009	39.687	0.078	0.078	0.000	0.000	0.000	0.000
68	A	69	GLU	-1	-0.892	-0.941	42.800	6.684	6.684	0.000	0.000	0.000	0.000
69	A	70	LEU	0	-0.006	0.015	36.024	-0.028	-0.028	0.000	0.000	0.000	0.000
70	A	71	GLN	0	-0.049	-0.040	39.850	-0.123	-0.123	0.000	0.000	0.000	0.000
71	A	72	ASP	-1	-0.837	-0.911	40.972	6.471	6.471	0.000	0.000	0.000	0.000
72	A	73	SER	0	-0.015	-0.021	41.961	-0.121	-0.121	0.000	0.000	0.000	0.000
73	A	74	ILE	0	-0.058	-0.033	37.030	0.014	0.014	0.000	0.000	0.000	0.000
74	A	75	LYS	1	0.829	0.926	40.883	-6.347	-6.347	0.000	0.000	0.000	0.000
75	A	76	ASP	-1	-0.875	-0.937	43.109	6.640	6.640	0.000	0.000	0.000	0.000
76	A	77	VAL	0	-0.078	-0.023	37.274	0.043	0.043	0.000	0.000	0.000	0.000
77	A	78	ALA	0	0.022	0.017	38.110	0.069	0.069	0.000	0.000	0.000	0.000
78	A	79	SER	0	-0.015	-0.031	33.145	0.148	0.148	0.000	0.000	0.000	0.000
79	A	80	ASP	-1	-0.852	-0.922	29.479	9.488	9.488	0.000	0.000	0.000	0.000
80	A	81	LYS	1	0.844	0.934	29.644	-8.631	-8.631	0.000	0.000	0.000	0.000
81	A	82	VAL	0	-0.029	-0.011	30.648	0.075	0.075	0.000	0.000	0.000	0.000
82	A	83	ILE	0	-0.021	-0.001	29.784	-0.039	-0.039	0.000	0.000	0.000	0.000
83	A	84	ARG	1	0.829	0.891	33.803	-7.713	-7.713	0.000	0.000	0.000	0.000
84	A	85	GLU	-1	-0.798	-0.862	36.928	7.864	7.864	0.000	0.000	0.000	0.000
85	A	86	PRO	0	-0.032	-0.013	37.629	-0.133	-0.133	0.000	0.000	0.000	0.000
86	A	87	GLU	-1	-0.930	-0.967	40.115	7.396	7.396	0.000	0.000	0.000	0.000
87	A	88	SER	0	0.005	-0.019	43.361	-0.085	-0.085	0.000	0.000	0.000	0.000
88	A	89	ASN	0	-0.013	-0.005	41.357	0.042	0.042	0.000	0.000	0.000	0.000
89	A	90	ASP	-1	-0.831	-0.893	41.696	7.073	7.073	0.000	0.000	0.000	0.000
90	A	91	ILE	0	-0.030	-0.011	36.851	0.246	0.246	0.000	0.000	0.000	0.000
91	A	92	ARG	1	0.779	0.849	35.533	-8.311	-8.311	0.000	0.000	0.000	0.000
92	A	93	SER	0	-0.046	-0.030	31.465	0.290	0.290	0.000	0.000	0.000	0.000
93	A	94	ILE	0	0.036	0.043	32.718	-0.102	-0.102	0.000	0.000	0.000	0.000
94	A	95	PHE	0	-0.032	-0.012	25.257	0.175	0.175	0.000	0.000	0.000	0.000
95	A	96	HIS	0	-0.004	-0.029	24.974	0.157	0.157	0.000	0.000	0.000	0.000
96	A	97	VAL	0	0.023	0.007	28.206	-0.168	-0.168	0.000	0.000	0.000	0.000
97	A	98	HIS	0	0.004	0.017	24.878	-0.282	-0.282	0.000	0.000	0.000	0.000
98	A	99	GLN	0	-0.021	-0.019	26.012	0.143	0.143	0.000	0.000	0.000	0.000
99	A	100	ASP	-1	-0.798	-0.866	29.659	9.273	9.273	0.000	0.000	0.000	0.000
100	A	101	ASP	-1	-0.858	-0.940	32.554	7.757	7.757	0.000	0.000	0.000	0.000
101	A	102	ASN	0	0.018	0.002	34.629	0.233	0.233	0.000	0.000	0.000	0.000
102	A	103	TYR	0	0.055	0.046	36.330	0.120	0.120	0.000	0.000	0.000	0.000
103	A	104	PHE	0	0.009	-0.028	33.006	0.140	0.140	0.000	0.000	0.000	0.000
104	A	105	GLN	0	-0.023	0.005	31.092	0.416	0.416	0.000	0.000	0.000	0.000
105	A	106	ASP	-1	-0.903	-0.951	32.195	8.460	8.460	0.000	0.000	0.000	0.000
106	A	107	VAL	0	-0.029	-0.010	32.920	0.123	0.123	0.000	0.000	0.000	0.000
107	A	108	ALA	0	-0.012	-0.021	28.456	0.233	0.233	0.000	0.000	0.000	0.000
108	A	109	ASN	0	-0.070	-0.026	29.135	0.618	0.618	0.000	0.000	0.000	0.000
109	A	110	ASP	-1	-0.754	-0.850	30.957	8.557	8.557	0.000	0.000	0.000	0.000
110	A	111	LYS	1	0.865	0.891	31.570	-8.858	-8.858	0.000	0.000	0.000	0.000
111	A	112	ARG	1	0.747	0.829	31.796	-7.981	-7.981	0.000	0.000	0.000	0.000
112	A	113	ILE	0	-0.024	-0.010	27.744	0.237	0.237	0.000	0.000	0.000	0.000
113	A	114	LEU	0	-0.012	-0.017	26.639	0.507	0.507	0.000	0.000	0.000	0.000
114	A	115	ASP	-1	-0.833	-0.887	26.910	9.933	9.933	0.000	0.000	0.000	0.000
115	A	116	ILE	0	-0.010	0.000	26.351	0.298	0.298	0.000	0.000	0.000	0.000
116	A	117	VAL	0	-0.007	-0.009	22.914	0.476	0.476	0.000	0.000	0.000	0.000
117	A	118	ARG	1	0.869	0.929	22.393	-10.504	-10.504	0.000	0.000	0.000	0.000
118	A	119	HIS	0	0.011	0.014	22.764	0.657	0.657	0.000	0.000	0.000	0.000
119	A	120	LEU	0	0.017	0.021	21.736	0.507	0.507	0.000	0.000	0.000	0.000
120	A	121	LEU	0	0.010	0.010	17.163	0.861	0.861	0.000	0.000	0.000	0.000
121	A	122	GLY	0	0.004	0.026	17.948	0.933	0.933	0.000	0.000	0.000	0.000
122	A	123	SER	0	-0.122	-0.064	18.320	0.761	0.761	0.000	0.000	0.000	0.000
123	A	124	ASP	-1	-0.791	-0.870	20.410	11.653	11.653	0.000	0.000	0.000	0.000
124	A	125	VAL	0	-0.025	-0.011	20.131	0.836	0.836	0.000	0.000	0.000	0.000
125	A	126	TYR	0	0.004	0.003	16.089	-0.122	-0.122	0.000	0.000	0.000	0.000
126	A	127	VAL	0	0.032	0.017	21.044	0.460	0.460	0.000	0.000	0.000	0.000
127	A	128	HIS	0	-0.005	-0.005	16.149	0.121	0.121	0.000	0.000	0.000	0.000
128	A	129	GLN	0	-0.027	-0.035	20.108	-0.391	-0.391	0.000	0.000	0.000	0.000
129	A	130	SER	0	0.012	-0.015	22.993	-0.187	-0.187	0.000	0.000	0.000	0.000
130	A	131	ARG	1	0.894	0.937	26.738	-10.582	-10.582	0.000	0.000	0.000	0.000
131	A	132	ILE	0	0.041	0.052	29.293	0.044	0.044	0.000	0.000	0.000	0.000
132	A	133	ASN	0	-0.089	-0.055	30.084	0.086	0.086	0.000	0.000	0.000	0.000
133	A	134	TYR	0	0.054	0.003	34.030	-0.049	-0.049	0.000	0.000	0.000	0.000
134	A	135	LYS	1	0.902	0.948	31.924	-9.431	-9.431	0.000	0.000	0.000	0.000
135	A	136	PRO	0	0.067	0.032	38.670	-0.055	-0.055	0.000	0.000	0.000	0.000
136	A	137	GLY	0	0.034	0.028	41.977	0.118	0.118	0.000	0.000	0.000	0.000
137	A	138	PHE	0	-0.041	-0.034	43.745	-0.079	-0.079	0.000	0.000	0.000	0.000
138	A	139	LYS	1	0.879	0.942	40.284	-7.335	-7.335	0.000	0.000	0.000	0.000
139	A	140	GLY	0	-0.010	-0.004	36.628	0.122	0.122	0.000	0.000	0.000	0.000
140	A	141	LYS	1	0.965	0.963	34.846	-8.709	-8.709	0.000	0.000	0.000	0.000
141	A	142	GLU	-1	-0.952	-0.970	32.893	9.545	9.545	0.000	0.000	0.000	0.000
142	A	143	PHE	0	-0.094	-0.044	28.073	0.024	0.024	0.000	0.000	0.000	0.000
143	A	144	ASP	-1	-0.772	-0.892	27.141	11.373	11.373	0.000	0.000	0.000	0.000
144	A	145	TRP	0	-0.005	0.000	25.097	0.333	0.333	0.000	0.000	0.000	0.000
145	A	146	HIS	0	-0.012	-0.036	21.500	0.306	0.306	0.000	0.000	0.000	0.000
146	A	147	SER	0	0.002	-0.007	16.459	-0.279	-0.279	0.000	0.000	0.000	0.000
147	A	148	ASP	-1	-0.771	-0.890	18.394	14.248	14.248	0.000	0.000	0.000	0.000
148	A	149	PHE	0	0.012	-0.006	9.252	0.213	0.213	0.000	0.000	0.000	0.000
149	A	150	GLU	-1	-0.733	-0.808	13.832	20.420	20.420	0.000	0.000	0.000	0.000
150	A	151	THR	0	0.049	0.016	14.546	0.486	0.486	0.000	0.000	0.000	0.000
151	A	152	TRP	0	-0.013	-0.018	14.699	0.551	0.551	0.000	0.000	0.000	0.000
152	A	153	HIS	1	0.769	0.891	6.649	-32.808	-32.808	0.000	0.000	0.000	0.000
153	A	154	VAL	0	0.039	0.002	10.656	1.095	1.095	0.000	0.000	0.000	0.000
154	A	155	GLU	-1	-0.807	-0.894	12.470	15.809	15.809	0.000	0.000	0.000	0.000
155	A	156	ASP	-1	-0.799	-0.865	13.752	15.524	15.524	0.000	0.000	0.000	0.000
156	A	157	GLY	0	0.058	0.052	9.381	-0.312	-0.312	0.000	0.000	0.000	0.000
157	A	158	MET	0	-0.044	-0.023	9.271	0.612	0.612	0.000	0.000	0.000	0.000
158	A	159	PRO	0	-0.013	0.008	6.156	1.523	1.523	0.000	0.000	0.000	0.000
159	A	160	ARG	1	0.871	0.913	5.441	-32.954	-32.954	0.000	0.000	0.000	0.000
160	A	161	MET	0	-0.009	0.028	8.983	-2.320	-2.320	0.000	0.000	0.000	0.000
161	A	162	ARG	1	0.848	0.932	12.310	-20.005	-20.005	0.000	0.000	0.000	0.000
162	A	163	ALA	0	0.046	0.019	14.330	-0.522	-0.522	0.000	0.000	0.000	0.000
163	A	164	ILE	0	-0.003	0.001	17.204	0.157	0.157	0.000	0.000	0.000	0.000
164	A	165	SER	0	0.001	0.012	20.664	-0.167	-0.167	0.000	0.000	0.000	0.000
165	A	166	VAL	0	-0.001	-0.003	23.300	-0.192	-0.192	0.000	0.000	0.000	0.000
166	A	167	SER	0	-0.020	-0.010	26.891	-0.169	-0.169	0.000	0.000	0.000	0.000
167	A	168	ILE	0	0.046	0.016	29.707	-0.129	-0.129	0.000	0.000	0.000	0.000
168	A	169	ALA	0	0.001	0.012	33.227	-0.064	-0.064	0.000	0.000	0.000	0.000
169	A	170	LEU	0	0.084	0.031	35.876	-0.171	-0.171	0.000	0.000	0.000	0.000
170	A	171	SER	0	-0.046	-0.018	38.706	-0.273	-0.273	0.000	0.000	0.000	0.000
171	A	172	ASP	-1	-0.799	-0.875	39.602	7.275	7.275	0.000	0.000	0.000	0.000
172	A	173	ASN	0	-0.024	-0.003	35.273	0.035	0.035	0.000	0.000	0.000	0.000
173	A	174	TYR	0	-0.016	-0.020	39.082	-0.098	-0.098	0.000	0.000	0.000	0.000
174	A	175	SER	0	0.042	0.008	38.740	0.149	0.149	0.000	0.000	0.000	0.000
175	A	176	PHE	0	0.004	-0.015	39.273	0.162	0.162	0.000	0.000	0.000	0.000
176	A	177	ASN	0	-0.032	-0.018	40.184	0.018	0.018	0.000	0.000	0.000	0.000
177	A	178	GLY	0	0.041	0.041	36.687	0.058	0.058	0.000	0.000	0.000	0.000
178	A	179	PRO	0	-0.013	0.010	34.950	0.203	0.203	0.000	0.000	0.000	0.000
179	A	180	LEU	0	-0.020	-0.018	27.337	0.127	0.127	0.000	0.000	0.000	0.000
180	A	181	MET	0	-0.044	-0.014	30.321	-0.296	-0.296	0.000	0.000	0.000	0.000
181	A	182	LEU	0	0.019	0.001	25.222	0.375	0.375	0.000	0.000	0.000	0.000
182	A	183	ILE	0	0.032	0.031	24.656	-0.419	-0.419	0.000	0.000	0.000	0.000
183	A	184	PRO	0	-0.036	0.008	24.648	0.579	0.579	0.000	0.000	0.000	0.000
184	A	185	GLY	0	0.030	0.010	23.120	0.008	0.008	0.000	0.000	0.000	0.000
185	A	186	SER	0	-0.024	-0.036	21.279	0.855	0.855	0.000	0.000	0.000	0.000
186	A	187	HIS	0	0.006	0.025	18.153	0.875	0.875	0.000	0.000	0.000	0.000
187	A	188	ASN	0	-0.061	-0.028	16.403	1.934	1.934	0.000	0.000	0.000	0.000
188	A	189	TYR	0	-0.035	-0.023	15.980	1.023	1.023	0.000	0.000	0.000	0.000
189	A	190	PHE	0	0.011	0.014	12.075	-0.341	-0.341	0.000	0.000	0.000	0.000
190	A	191	VAL	0	0.026	0.009	14.505	0.515	0.515	0.000	0.000	0.000	0.000
191	A	192	SER	0	-0.040	-0.017	12.364	0.040	0.040	0.000	0.000	0.000	0.000
192	A	193	CYS	0	-0.032	-0.014	15.150	-1.481	-1.481	0.000	0.000	0.000	0.000
193	A	194	VAL	0	-0.002	-0.008	16.771	0.977	0.977	0.000	0.000	0.000	0.000
194	A	195	GLY	0	-0.038	-0.025	18.582	-0.629	-0.629	0.000	0.000	0.000	0.000
195	A	211	LEU	0	0.015	0.002	20.296	-0.047	-0.047	0.000	0.000	0.000	0.000
196	A	212	GLY	0	-0.016	-0.013	19.100	-0.152	-0.152	0.000	0.000	0.000	0.000
197	A	213	VAL	0	-0.041	-0.006	20.032	0.029	0.029	0.000	0.000	0.000	0.000
198	A	214	PRO	0	-0.025	-0.019	20.739	0.290	0.290	0.000	0.000	0.000	0.000
199	A	215	ASP	-1	-0.764	-0.855	22.034	13.752	13.752	0.000	0.000	0.000	0.000
200	A	216	GLU	-1	-0.770	-0.913	24.466	10.407	10.407	0.000	0.000	0.000	0.000
201	A	217	GLU	-1	-0.997	-0.983	25.124	12.340	12.340	0.000	0.000	0.000	0.000
202	A	218	SER	0	-0.005	-0.042	21.407	0.214	0.214	0.000	0.000	0.000	0.000
203	A	219	LEU	0	-0.014	-0.003	23.285	0.050	0.050	0.000	0.000	0.000	0.000
204	A	220	ARG	1	0.818	0.909	25.497	-10.608	-10.608	0.000	0.000	0.000	0.000
205	A	221	GLU	-1	-0.932	-0.964	21.528	14.395	14.395	0.000	0.000	0.000	0.000
206	A	222	LEU	0	-0.007	-0.011	20.234	-0.090	-0.090	0.000	0.000	0.000	0.000
207	A	223	THR	0	-0.020	-0.027	24.289	-0.300	-0.300	0.000	0.000	0.000	0.000
208	A	224	ARG	1	0.895	0.953	27.585	-10.756	-10.756	0.000	0.000	0.000	0.000
209	A	225	ILE	0	-0.043	-0.018	22.188	-0.313	-0.313	0.000	0.000	0.000	0.000
210	A	226	GLY	0	-0.003	-0.001	26.258	-0.121	-0.121	0.000	0.000	0.000	0.000
211	A	227	GLY	0	-0.051	-0.012	27.400	-0.303	-0.303	0.000	0.000	0.000	0.000
212	A	228	GLY	0	-0.037	-0.023	30.226	-0.449	-0.449	0.000	0.000	0.000	0.000
213	A	229	ILE	0	0.007	0.007	29.450	0.381	0.381	0.000	0.000	0.000	0.000
214	A	230	SER	0	-0.015	-0.001	29.757	-0.352	-0.352	0.000	0.000	0.000	0.000
215	A	231	VAL	0	0.014	-0.008	31.254	0.204	0.204	0.000	0.000	0.000	0.000
216	A	232	PRO	0	-0.001	0.013	31.127	-0.333	-0.333	0.000	0.000	0.000	0.000
217	A	233	THR	0	0.010	0.007	34.341	-0.106	-0.106	0.000	0.000	0.000	0.000
218	A	234	GLY	0	-0.041	-0.024	37.727	0.022	0.022	0.000	0.000	0.000	0.000
219	A	235	LYS	1	0.886	0.928	39.683	-6.962	-6.962	0.000	0.000	0.000	0.000
220	A	236	ALA	0	0.043	0.038	39.712	0.221	0.221	0.000	0.000	0.000	0.000
221	A	237	GLY	0	0.049	0.011	38.344	-0.153	-0.153	0.000	0.000	0.000	0.000
222	A	238	SER	0	-0.105	-0.060	36.246	0.129	0.129	0.000	0.000	0.000	0.000
223	A	239	VAL	0	0.013	0.011	30.520	0.103	0.103	0.000	0.000	0.000	0.000
224	A	240	THR	0	-0.046	-0.028	28.242	-0.064	-0.064	0.000	0.000	0.000	0.000
225	A	241	LEU	0	0.008	0.015	25.498	0.163	0.163	0.000	0.000	0.000	0.000
226	A	242	PHE	0	-0.024	-0.036	22.202	-0.263	-0.263	0.000	0.000	0.000	0.000
227	A	243	GLU	-1	-0.704	-0.818	16.189	18.430	18.430	0.000	0.000	0.000	0.000
228	A	244	SER	0	-0.038	-0.037	15.347	0.299	0.299	0.000	0.000	0.000	0.000
229	A	245	ASN	0	-0.009	-0.028	14.900	0.297	0.297	0.000	0.000	0.000	0.000
230	A	246	THR	0	-0.040	-0.022	17.026	0.135	0.135	0.000	0.000	0.000	0.000
231	A	247	MET	0	-0.035	0.013	20.252	-0.175	-0.175	0.000	0.000	0.000	0.000
232	A	248	HIS	1	0.839	0.898	22.363	-13.558	-13.558	0.000	0.000	0.000	0.000
233	A	249	GLY	0	0.075	0.039	25.490	0.323	0.323	0.000	0.000	0.000	0.000
234	A	250	SER	0	-0.047	-0.016	28.265	-0.193	-0.193	0.000	0.000	0.000	0.000
235	A	251	THR	0	0.105	0.053	32.005	0.080	0.080	0.000	0.000	0.000	0.000
236	A	252	SER	0	-0.006	-0.007	35.206	0.037	0.037	0.000	0.000	0.000	0.000
237	A	253	ASN	0	0.040	0.027	37.637	-0.152	-0.152	0.000	0.000	0.000	0.000
238	A	254	ILE	0	0.029	0.011	40.268	-0.083	-0.083	0.000	0.000	0.000	0.000
239	A	255	THR	0	-0.028	-0.024	43.341	-0.239	-0.239	0.000	0.000	0.000	0.000
240	A	256	PRO	0	0.021	0.005	44.758	0.119	0.119	0.000	0.000	0.000	0.000
241	A	257	TYR	0	0.011	0.003	43.882	-0.034	-0.034	0.000	0.000	0.000	0.000
242	A	258	PRO	0	0.011	0.006	41.822	0.174	0.174	0.000	0.000	0.000	0.000
243	A	259	ARG	1	0.747	0.876	35.576	-8.609	-8.609	0.000	0.000	0.000	0.000
244	A	260	ASN	0	0.053	0.023	36.573	0.310	0.310	0.000	0.000	0.000	0.000
245	A	261	ASN	0	-0.011	0.005	30.651	-0.040	-0.040	0.000	0.000	0.000	0.000
246	A	262	LEU	0	0.057	0.050	31.527	-0.032	-0.032	0.000	0.000	0.000	0.000
247	A	263	PHE	0	-0.067	-0.032	23.567	-0.042	-0.042	0.000	0.000	0.000	0.000
248	A	264	MET	0	0.006	0.006	26.121	-0.080	-0.080	0.000	0.000	0.000	0.000
249	A	265	VAL	0	0.019	0.035	19.755	0.153	0.153	0.000	0.000	0.000	0.000
250	A	266	TYR	0	-0.007	-0.023	21.790	0.052	0.052	0.000	0.000	0.000	0.000
251	A	267	ASN	0	0.048	0.002	14.019	0.972	0.972	0.000	0.000	0.000	0.000
252	A	268	SER	0	0.041	0.001	15.332	-0.405	-0.405	0.000	0.000	0.000	0.000
253	A	269	VAL	0	-0.029	-0.023	15.870	0.688	0.688	0.000	0.000	0.000	0.000
254	A	270	LYS	1	0.898	0.942	13.477	-16.151	-16.151	0.000	0.000	0.000	0.000
255	A	271	ASN	0	-0.030	-0.026	10.681	3.263	3.263	0.000	0.000	0.000	0.000
256	A	272	ARG	1	0.941	0.989	12.297	-15.268	-15.268	0.000	0.000	0.000	0.000
257	A	273	LEU	0	-0.016	0.006	10.669	1.376	1.376	0.000	0.000	0.000	0.000
258	A	274	VAL	0	-0.037	-0.011	5.825	-0.854	-0.854	0.000	0.000	0.000	0.000
259	A	275	GLU	-1	-0.822	-0.919	8.614	17.301	17.301	0.000	0.000	0.000	0.000
260	A	276	PRO	0	-0.025	-0.003	8.618	2.198	2.198	0.000	0.000	0.000	0.000
261	A	277	PHE	0	0.024	0.004	3.778	0.627	0.967	0.000	-0.093	-0.247	0.000
262	A	278	SER	0	-0.079	-0.043	8.808	0.923	0.923	0.000	0.000	0.000	0.000
263	A	279	GLY	0	-0.043	-0.010	10.920	-0.544	-0.544	0.000	0.000	0.000	0.000
264	A	280	GLY	0	-0.025	-0.003	11.903	-1.201	-1.201	0.000	0.000	0.000	0.000
265	A	281	GLU	-1	-0.943	-0.970	14.227	14.219	14.219	0.000	0.000	0.000	0.000
266	A	282	LYS	1	0.824	0.902	14.009	-16.561	-16.561	0.000	0.000	0.000	0.000
267	A	283	ARG	1	0.815	0.873	16.697	-16.019	-16.019	0.000	0.000	0.000	0.000
268	A	284	PRO	0	0.031	0.003	19.357	0.104	0.104	0.000	0.000	0.000	0.000
269	A	285	GLU	-1	-0.697	-0.841	20.598	13.416	13.416	0.000	0.000	0.000	0.000
270	A	286	TYR	0	-0.101	-0.074	22.165	0.156	0.156	0.000	0.000	0.000	0.000
271	A	287	ILE	0	-0.053	-0.017	20.412	-0.159	-0.159	0.000	0.000	0.000	0.000
272	A	288	ALA	0	0.001	0.008	17.027	0.450	0.450	0.000	0.000	0.000	0.000
273	A	289	VAL	0	-0.015	0.013	18.917	0.157	0.157	0.000	0.000	0.000	0.000
274	A	290	ARG	1	0.791	0.868	12.500	-16.656	-16.656	0.000	0.000	0.000	0.000
275	A	291	GLU	-1	-0.867	-0.921	17.819	11.332	11.332	0.000	0.000	0.000	0.000
276	A	292	LYS	1	0.808	0.908	14.750	-15.348	-15.348	0.000	0.000	0.000	0.000
277	A	293	GLN	0	-0.019	-0.025	20.467	-0.557	-0.557	0.000	0.000	0.000	0.000
278	A	294	PRO	0	0.035	0.037	23.954	0.121	0.121	0.000	0.000	0.000	0.000
279	A	295	VAL	0	0.005	-0.006	26.375	-0.110	-0.110	0.000	0.000	0.000	0.000
280	A	296	TYR	0	-0.037	-0.010	28.368	-0.324	-0.324	0.000	0.000	0.000	0.000

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Manual

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Interactive mode: IFIE and PIEDA for fragment #1(A:2:GLU)