FMO DATABASE

FMODB ID: YYKL2

Calculation Name: 5IG8-B-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5IG8

Chain ID: B

ChEMBL ID:

UniProt ID: B2G3C9

Base Structure: X-ray

Registration Date: 2023-06-20

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	243
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2992262.04339
FMO2-HF: Nuclear repulsion	2897334.572713
FMO2-HF: Total energy	-94927.470677
FMO2-MP2: Total energy	-95209.387478

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(B:6:LYS)

Summations of interaction energy for fragment #1(B:6:LYS)

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.
-132.012	-128.559	14.764	-8.126	-10.09	-0.039

Interaction energy analysis for fragmet #1(B:6:LYS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.905 / q_NPA : 0.963

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	B	8	VAL	0	0.039	0.028	3.892	3.153	4.722	-0.015	-0.758	-0.796	0.000
4	B	9	LEU	0	-0.006	0.000	6.798	0.534	0.534	0.000	0.000	0.000	0.000
5	B	10	LEU	0	-0.017	-0.018	9.246	1.625	1.625	0.000	0.000	0.000	0.000
6	B	11	LEU	0	-0.005	0.011	12.859	0.233	0.233	0.000	0.000	0.000	0.000
7	B	12	THR	0	0.033	-0.018	15.576	0.863	0.863	0.000	0.000	0.000	0.000
8	B	13	HIS	0	0.016	0.023	18.952	-0.204	-0.204	0.000	0.000	0.000	0.000
9	B	14	SER	0	-0.036	-0.061	21.807	0.059	0.059	0.000	0.000	0.000	0.000
10	B	15	GLY	0	-0.011	0.005	22.789	0.088	0.088	0.000	0.000	0.000	0.000
11	B	16	ASP	-1	-0.825	-0.857	21.200	-12.644	-12.644	0.000	0.000	0.000	0.000
12	B	17	PHE	0	0.031	-0.002	22.708	-0.386	-0.386	0.000	0.000	0.000	0.000
13	B	18	PHE	0	-0.006	0.014	23.295	0.296	0.296	0.000	0.000	0.000	0.000
14	B	19	THR	0	-0.022	-0.008	21.461	-0.522	-0.522	0.000	0.000	0.000	0.000
15	B	20	ILE	0	-0.012	-0.010	15.800	-0.563	-0.563	0.000	0.000	0.000	0.000
16	B	21	ASP	-1	-0.837	-0.916	17.026	-15.308	-15.308	0.000	0.000	0.000	0.000
17	B	22	ARG	1	0.925	0.952	17.707	11.614	11.614	0.000	0.000	0.000	0.000
18	B	23	VAL	0	-0.003	-0.002	14.231	-0.419	-0.419	0.000	0.000	0.000	0.000
19	B	24	ALA	0	-0.011	-0.005	13.166	-1.085	-1.085	0.000	0.000	0.000	0.000
20	B	25	GLU	-1	-0.867	-0.938	13.237	-15.892	-15.892	0.000	0.000	0.000	0.000
21	B	26	ALA	0	-0.049	-0.021	15.099	-0.290	-0.290	0.000	0.000	0.000	0.000
22	B	27	ILE	0	-0.010	-0.018	8.691	-0.313	-0.313	0.000	0.000	0.000	0.000
23	B	28	GLU	-1	-0.928	-0.961	10.176	-23.728	-23.728	0.000	0.000	0.000	0.000
24	B	29	LYS	1	0.801	0.892	11.532	17.208	17.208	0.000	0.000	0.000	0.000
25	B	30	LYS	1	0.776	0.891	11.149	17.269	17.269	0.000	0.000	0.000	0.000
26	B	31	GLY	0	-0.011	0.008	9.465	-0.188	-0.188	0.000	0.000	0.000	0.000
27	B	32	ALA	0	-0.041	-0.016	5.743	-3.741	-3.741	0.000	0.000	0.000	0.000
28	B	33	THR	0	0.014	-0.006	4.702	-1.153	-0.986	-0.001	-0.012	-0.154	0.000
29	B	34	PRO	0	0.029	0.026	6.509	-1.614	-1.614	0.000	0.000	0.000	0.000
30	B	35	PHE	0	-0.005	-0.013	8.158	-1.140	-1.140	0.000	0.000	0.000	0.000
31	B	36	ARG	1	0.814	0.892	10.055	16.354	16.354	0.000	0.000	0.000	0.000
32	B	37	LEU	0	-0.004	-0.007	13.679	-0.252	-0.252	0.000	0.000	0.000	0.000
33	B	38	ASP	-1	-0.775	-0.848	15.398	-14.916	-14.916	0.000	0.000	0.000	0.000
34	B	39	THR	0	0.005	-0.012	17.955	0.470	0.470	0.000	0.000	0.000	0.000
35	B	40	ASP	-1	-0.788	-0.859	20.060	-12.755	-12.755	0.000	0.000	0.000	0.000
36	B	41	LYS	1	0.831	0.902	20.654	14.212	14.212	0.000	0.000	0.000	0.000
37	B	42	PHE	0	-0.026	0.019	20.089	-0.115	-0.115	0.000	0.000	0.000	0.000
38	B	43	PRO	0	-0.036	-0.032	22.288	0.485	0.485	0.000	0.000	0.000	0.000
39	B	44	LEU	0	-0.031	-0.028	23.783	0.005	0.005	0.000	0.000	0.000	0.000
40	B	45	GLU	-1	-0.844	-0.910	21.246	-13.460	-13.460	0.000	0.000	0.000	0.000
41	B	46	VAL	0	-0.030	-0.013	17.030	-0.814	-0.814	0.000	0.000	0.000	0.000
42	B	47	GLN	0	-0.008	-0.008	17.791	1.156	1.156	0.000	0.000	0.000	0.000
43	B	48	LEU	0	-0.012	0.001	15.887	-1.304	-1.304	0.000	0.000	0.000	0.000
44	B	49	THR	0	-0.023	-0.016	16.111	1.373	1.373	0.000	0.000	0.000	0.000
45	B	50	ALA	0	0.026	0.021	15.756	-1.239	-1.239	0.000	0.000	0.000	0.000
46	B	51	GLN	0	-0.053	-0.030	17.506	0.611	0.611	0.000	0.000	0.000	0.000
47	B	52	PHE	0	0.032	-0.004	18.431	-0.743	-0.743	0.000	0.000	0.000	0.000
48	B	53	ASN	0	0.015	0.022	20.877	0.753	0.753	0.000	0.000	0.000	0.000
49	B	54	GLY	0	0.067	0.029	21.622	0.676	0.676	0.000	0.000	0.000	0.000
50	B	55	LYS	1	0.913	0.958	21.283	12.318	12.318	0.000	0.000	0.000	0.000
51	B	56	LYS	1	0.814	0.887	12.238	21.573	21.573	0.000	0.000	0.000	0.000
52	B	57	SER	0	-0.033	-0.010	16.535	0.556	0.556	0.000	0.000	0.000	0.000
53	B	58	PHE	0	-0.012	0.005	11.437	-0.471	-0.471	0.000	0.000	0.000	0.000
54	B	59	TYR	0	0.042	0.007	12.203	1.795	1.795	0.000	0.000	0.000	0.000
55	B	60	GLN	0	0.003	0.023	11.386	-0.991	-0.991	0.000	0.000	0.000	0.000
56	B	61	LEU	0	0.014	0.006	10.935	1.850	1.850	0.000	0.000	0.000	0.000
57	B	62	SER	0	-0.034	-0.025	12.018	-1.436	-1.436	0.000	0.000	0.000	0.000
58	B	63	TYR	0	-0.004	-0.040	14.209	1.564	1.564	0.000	0.000	0.000	0.000
59	B	64	ASN	0	0.035	0.027	14.783	-0.610	-0.610	0.000	0.000	0.000	0.000
60	B	65	HIS	0	-0.005	-0.006	15.840	-0.758	-0.758	0.000	0.000	0.000	0.000
61	B	66	GLN	0	-0.015	0.016	10.722	-2.555	-2.555	0.000	0.000	0.000	0.000
62	B	67	SER	0	-0.040	-0.054	9.920	2.339	2.339	0.000	0.000	0.000	0.000
63	B	68	ILE	0	-0.049	-0.004	6.146	-3.525	-3.525	0.000	0.000	0.000	0.000
64	B	69	ASP	-1	-0.777	-0.899	6.684	-28.784	-28.784	0.000	0.000	0.000	0.000
65	B	70	SER	0	-0.013	-0.006	6.766	-2.322	-2.322	0.000	0.000	0.000	0.000
66	B	71	GLU	-1	-0.869	-0.919	6.901	-25.451	-25.451	0.000	0.000	0.000	0.000
67	B	72	GLN	0	-0.041	-0.010	2.805	-1.450	0.629	0.406	-0.640	-1.845	-0.003
68	B	73	VAL	0	-0.022	-0.009	2.127	-15.947	-13.779	4.816	-3.507	-3.477	-0.055
69	B	74	GLN	0	0.000	-0.001	2.035	-5.459	-8.072	9.556	-3.184	-3.758	0.019
70	B	75	SER	0	-0.022	-0.031	4.158	1.694	1.777	0.002	-0.025	-0.060	0.000
71	B	76	VAL	0	-0.004	0.005	7.392	-1.809	-1.809	0.000	0.000	0.000	0.000
72	B	77	TRP	0	0.043	0.018	10.342	0.986	0.986	0.000	0.000	0.000	0.000
73	B	78	THR	0	0.002	-0.013	13.527	-0.314	-0.314	0.000	0.000	0.000	0.000
74	B	79	ARG	1	0.748	0.856	16.824	13.233	13.233	0.000	0.000	0.000	0.000
75	B	80	ARG	1	0.794	0.868	19.003	12.510	12.510	0.000	0.000	0.000	0.000
76	B	81	ILE	0	-0.025	-0.008	17.996	-0.052	-0.052	0.000	0.000	0.000	0.000
77	B	98	CYS	0	0.057	0.017	28.718	0.063	0.063	0.000	0.000	0.000	0.000
78	B	99	VAL	0	0.046	0.035	28.579	-0.386	-0.386	0.000	0.000	0.000	0.000
79	B	100	ARG	1	0.827	0.877	27.644	9.159	9.159	0.000	0.000	0.000	0.000
80	B	101	GLU	-1	-0.740	-0.844	27.102	-10.295	-10.295	0.000	0.000	0.000	0.000
81	B	102	SER	0	-0.010	0.004	24.315	-0.529	-0.529	0.000	0.000	0.000	0.000
82	B	103	GLN	0	0.050	0.014	22.863	-0.888	-0.888	0.000	0.000	0.000	0.000
83	B	104	THR	0	-0.028	-0.016	22.680	-0.421	-0.421	0.000	0.000	0.000	0.000
84	B	105	THR	0	0.001	-0.009	19.996	-0.396	-0.396	0.000	0.000	0.000	0.000
85	B	106	LEU	0	-0.013	0.000	18.283	-0.810	-0.810	0.000	0.000	0.000	0.000
86	B	107	ALA	0	-0.017	-0.007	17.769	-0.607	-0.607	0.000	0.000	0.000	0.000
87	B	108	GLY	0	0.006	0.004	18.371	-0.249	-0.249	0.000	0.000	0.000	0.000
88	B	109	PHE	0	0.033	0.011	11.122	-0.693	-0.693	0.000	0.000	0.000	0.000
89	B	110	TRP	0	0.044	0.012	13.695	-1.255	-1.255	0.000	0.000	0.000	0.000
90	B	111	ASP	-1	-0.830	-0.904	14.046	-15.413	-15.413	0.000	0.000	0.000	0.000
91	B	112	SER	0	-0.097	-0.068	12.698	-0.863	-0.863	0.000	0.000	0.000	0.000
92	B	113	LEU	0	0.021	0.012	8.330	-1.641	-1.641	0.000	0.000	0.000	0.000
93	B	114	ARG	1	0.819	0.912	10.694	16.200	16.200	0.000	0.000	0.000	0.000
94	B	115	SER	0	-0.032	-0.014	8.782	1.006	1.006	0.000	0.000	0.000	0.000
95	B	116	ALA	0	-0.017	0.018	7.519	-0.646	-0.646	0.000	0.000	0.000	0.000
96	B	117	ARG	1	0.847	0.907	6.605	22.951	22.951	0.000	0.000	0.000	0.000
97	B	118	TRP	0	-0.049	-0.041	10.321	-0.361	-0.361	0.000	0.000	0.000	0.000
98	B	119	LEU	0	-0.034	0.009	12.696	0.577	0.577	0.000	0.000	0.000	0.000
99	B	120	ASP	-1	-0.663	-0.849	15.047	-13.207	-13.207	0.000	0.000	0.000	0.000
100	B	121	ASN	0	0.007	0.006	16.751	-0.007	-0.007	0.000	0.000	0.000	0.000
101	B	122	LEU	0	0.068	0.028	17.269	0.653	0.653	0.000	0.000	0.000	0.000
102	B	123	ALA	0	0.009	0.009	19.748	0.539	0.539	0.000	0.000	0.000	0.000
103	B	124	GLN	0	-0.052	-0.025	20.527	0.178	0.178	0.000	0.000	0.000	0.000
104	B	125	ILE	0	0.036	0.022	19.178	0.452	0.452	0.000	0.000	0.000	0.000
105	B	126	GLU	-1	-0.822	-0.906	23.219	-10.351	-10.351	0.000	0.000	0.000	0.000
106	B	127	LYS	1	0.778	0.891	25.793	10.279	10.279	0.000	0.000	0.000	0.000
107	B	128	ALA	0	0.014	0.006	25.912	0.367	0.367	0.000	0.000	0.000	0.000
108	B	129	LYS	1	0.835	0.911	25.001	10.801	10.801	0.000	0.000	0.000	0.000
109	B	130	ASN	0	-0.005	0.007	29.417	0.427	0.427	0.000	0.000	0.000	0.000
110	B	131	LYS	1	0.919	0.940	32.538	8.067	8.067	0.000	0.000	0.000	0.000
111	B	132	LEU	0	0.016	0.022	34.999	0.131	0.131	0.000	0.000	0.000	0.000
112	B	133	LEU	0	-0.046	-0.017	31.009	0.115	0.115	0.000	0.000	0.000	0.000
113	B	134	GLN	0	-0.001	-0.016	30.658	0.258	0.258	0.000	0.000	0.000	0.000
114	B	135	LEU	0	0.037	0.019	33.983	0.025	0.025	0.000	0.000	0.000	0.000
115	B	136	ARG	1	0.836	0.914	33.715	7.884	7.884	0.000	0.000	0.000	0.000
116	B	137	LEU	0	-0.026	-0.020	30.811	0.066	0.066	0.000	0.000	0.000	0.000
117	B	138	ALA	0	0.039	0.011	34.990	0.002	0.002	0.000	0.000	0.000	0.000
118	B	139	SER	0	-0.002	0.005	36.018	0.112	0.112	0.000	0.000	0.000	0.000
119	B	140	GLU	-1	-0.930	-0.945	36.404	-7.442	-7.442	0.000	0.000	0.000	0.000
120	B	141	VAL	0	-0.063	-0.039	33.386	0.015	0.015	0.000	0.000	0.000	0.000
121	B	142	GLY	0	-0.004	0.005	36.761	-0.001	-0.001	0.000	0.000	0.000	0.000
122	B	143	LEU	0	-0.038	-0.007	34.411	0.089	0.089	0.000	0.000	0.000	0.000
123	B	144	ILE	0	0.019	0.017	39.094	0.066	0.066	0.000	0.000	0.000	0.000
124	B	145	ILE	0	-0.008	-0.009	38.175	-0.178	-0.178	0.000	0.000	0.000	0.000
125	B	146	PRO	0	0.015	0.018	41.536	0.160	0.160	0.000	0.000	0.000	0.000
126	B	147	PRO	0	0.035	0.027	44.340	-0.059	-0.059	0.000	0.000	0.000	0.000
127	B	148	THR	0	-0.006	-0.015	42.229	-0.074	-0.074	0.000	0.000	0.000	0.000
128	B	149	LEU	0	-0.014	0.010	45.555	0.053	0.053	0.000	0.000	0.000	0.000
129	B	150	VAL	0	-0.007	-0.010	41.580	-0.096	-0.096	0.000	0.000	0.000	0.000
130	B	151	THR	0	-0.021	-0.017	44.979	0.070	0.070	0.000	0.000	0.000	0.000
131	B	152	ASN	0	0.026	0.005	47.425	-0.028	-0.028	0.000	0.000	0.000	0.000
132	B	153	ASN	0	0.014	0.022	48.999	0.117	0.117	0.000	0.000	0.000	0.000
133	B	154	PRO	0	0.058	0.009	52.456	-0.040	-0.040	0.000	0.000	0.000	0.000
134	B	155	ASP	-1	-0.894	-0.938	54.493	-5.125	-5.125	0.000	0.000	0.000	0.000
135	B	156	ALA	0	-0.007	-0.010	52.296	0.027	0.027	0.000	0.000	0.000	0.000
136	B	157	ALA	0	0.003	0.000	51.508	-0.032	-0.032	0.000	0.000	0.000	0.000
137	B	158	ARG	1	0.855	0.942	52.890	5.228	5.228	0.000	0.000	0.000	0.000
138	B	159	GLU	-1	-0.883	-0.939	55.329	-5.220	-5.220	0.000	0.000	0.000	0.000
139	B	160	PHE	0	0.051	0.027	48.107	0.018	0.018	0.000	0.000	0.000	0.000
140	B	161	PHE	0	-0.044	-0.014	53.380	-0.030	-0.030	0.000	0.000	0.000	0.000
141	B	162	SER	0	-0.110	-0.061	55.373	0.115	0.115	0.000	0.000	0.000	0.000
142	B	163	GLN	0	-0.047	-0.023	54.520	-0.051	-0.051	0.000	0.000	0.000	0.000
143	B	208	MET	0	-0.061	-0.038	44.497	-0.032	-0.032	0.000	0.000	0.000	0.000
144	B	209	VAL	0	-0.001	0.000	40.784	0.006	0.006	0.000	0.000	0.000	0.000
145	B	210	PHE	0	-0.012	-0.005	44.158	0.030	0.030	0.000	0.000	0.000	0.000
146	B	211	GLN	0	-0.019	-0.035	41.027	-0.115	-0.115	0.000	0.000	0.000	0.000
147	B	212	ALA	0	0.026	0.028	46.144	0.057	0.057	0.000	0.000	0.000	0.000
148	B	213	GLU	-1	-0.913	-0.960	47.250	-6.024	-6.024	0.000	0.000	0.000	0.000
149	B	214	ILE	0	-0.016	-0.006	44.792	0.087	0.087	0.000	0.000	0.000	0.000
150	B	215	PRO	0	-0.041	-0.022	47.037	-0.069	-0.069	0.000	0.000	0.000	0.000
151	B	216	LYS	1	0.825	0.897	42.886	6.726	6.726	0.000	0.000	0.000	0.000
152	B	217	GLN	0	-0.014	-0.001	45.724	0.150	0.150	0.000	0.000	0.000	0.000
153	B	218	LEU	0	-0.009	-0.004	40.962	-0.036	-0.036	0.000	0.000	0.000	0.000
154	B	219	GLU	-1	-0.807	-0.884	39.588	-6.986	-6.986	0.000	0.000	0.000	0.000
155	B	220	LEU	0	-0.024	-0.025	36.171	-0.091	-0.091	0.000	0.000	0.000	0.000
156	B	221	ARG	1	0.815	0.887	29.587	9.026	9.026	0.000	0.000	0.000	0.000
157	B	222	VAL	0	-0.007	-0.009	29.915	-0.063	-0.063	0.000	0.000	0.000	0.000
158	B	223	VAL	0	-0.013	-0.025	24.450	-0.130	-0.130	0.000	0.000	0.000	0.000
159	B	224	VAL	0	0.000	0.007	24.745	-0.006	-0.006	0.000	0.000	0.000	0.000
160	B	225	VAL	0	0.000	-0.021	19.017	-0.290	-0.290	0.000	0.000	0.000	0.000
161	B	226	ASN	0	0.005	-0.004	16.807	0.316	0.316	0.000	0.000	0.000	0.000
162	B	227	GLY	0	0.025	0.024	20.052	-0.014	-0.014	0.000	0.000	0.000	0.000
163	B	228	GLN	0	-0.057	-0.015	21.581	0.646	0.646	0.000	0.000	0.000	0.000
164	B	229	THR	0	-0.014	-0.022	24.399	0.059	0.059	0.000	0.000	0.000	0.000
165	B	230	PHE	0	-0.003	0.005	22.987	0.061	0.061	0.000	0.000	0.000	0.000
166	B	231	VAL	0	0.007	-0.008	28.419	0.060	0.060	0.000	0.000	0.000	0.000
167	B	232	GLY	0	0.031	0.022	31.866	-0.015	-0.015	0.000	0.000	0.000	0.000
168	B	233	ALA	0	-0.043	-0.021	33.979	0.043	0.043	0.000	0.000	0.000	0.000
169	B	234	LEU	0	0.020	0.009	37.567	-0.065	-0.065	0.000	0.000	0.000	0.000
170	B	235	GLU	-1	-0.839	-0.902	40.382	-6.521	-6.521	0.000	0.000	0.000	0.000
171	B	236	SER	0	-0.096	-0.047	43.967	0.178	0.178	0.000	0.000	0.000	0.000
172	B	255	ALA	0	0.012	0.002	37.558	-0.003	-0.003	0.000	0.000	0.000	0.000
173	B	256	TRP	0	-0.042	-0.036	33.284	0.133	0.133	0.000	0.000	0.000	0.000
174	B	257	GLN	0	-0.026	-0.018	36.611	-0.007	-0.007	0.000	0.000	0.000	0.000
175	B	258	HIS	0	0.026	-0.004	32.805	0.100	0.100	0.000	0.000	0.000	0.000
176	B	259	HIS	0	0.020	0.018	35.650	0.224	0.224	0.000	0.000	0.000	0.000
177	B	260	THR	0	-0.032	-0.027	35.548	-0.194	-0.194	0.000	0.000	0.000	0.000
178	B	261	LEU	0	0.017	0.020	33.115	0.148	0.148	0.000	0.000	0.000	0.000
179	B	262	PRO	0	0.038	0.027	36.593	-0.066	-0.066	0.000	0.000	0.000	0.000
180	B	263	ASP	-1	-0.831	-0.929	35.321	-7.922	-7.922	0.000	0.000	0.000	0.000
181	B	264	SER	0	-0.030	-0.025	35.330	-0.172	-0.172	0.000	0.000	0.000	0.000
182	B	265	LEU	0	-0.004	0.019	35.241	-0.015	-0.015	0.000	0.000	0.000	0.000
183	B	266	LEU	0	0.030	0.013	31.243	-0.171	-0.171	0.000	0.000	0.000	0.000
184	B	267	GLN	0	0.030	0.009	31.333	-0.397	-0.397	0.000	0.000	0.000	0.000
185	B	268	GLN	0	-0.011	-0.014	32.197	-0.069	-0.069	0.000	0.000	0.000	0.000
186	B	269	LEU	0	0.018	0.015	29.911	-0.107	-0.107	0.000	0.000	0.000	0.000
187	B	270	GLN	0	-0.008	-0.006	26.560	-0.521	-0.521	0.000	0.000	0.000	0.000
188	B	271	ILE	0	0.001	0.003	27.959	-0.210	-0.210	0.000	0.000	0.000	0.000
189	B	272	PHE	0	0.017	0.013	29.668	-0.095	-0.095	0.000	0.000	0.000	0.000
190	B	273	MET	0	0.005	0.001	23.232	0.004	0.004	0.000	0.000	0.000	0.000
191	B	274	ALA	0	0.008	0.013	25.231	-0.298	-0.298	0.000	0.000	0.000	0.000
192	B	275	ASN	0	-0.063	-0.032	26.153	-0.052	-0.052	0.000	0.000	0.000	0.000
193	B	276	LEU	0	-0.019	-0.011	26.094	0.011	0.011	0.000	0.000	0.000	0.000
194	B	277	GLY	0	-0.039	-0.003	23.305	-0.132	-0.132	0.000	0.000	0.000	0.000
195	B	278	LEU	0	-0.068	-0.032	20.884	-0.389	-0.389	0.000	0.000	0.000	0.000
196	B	279	ASN	0	-0.021	-0.037	17.750	0.249	0.249	0.000	0.000	0.000	0.000
197	B	280	PHE	0	-0.008	-0.014	19.320	-0.081	-0.081	0.000	0.000	0.000	0.000
198	B	281	GLY	0	0.017	0.002	21.039	0.138	0.138	0.000	0.000	0.000	0.000
199	B	282	ALA	0	-0.022	0.018	24.690	0.136	0.136	0.000	0.000	0.000	0.000
200	B	283	PHE	0	-0.012	-0.024	27.193	0.111	0.111	0.000	0.000	0.000	0.000
201	B	284	ASP	-1	-0.812	-0.860	30.836	-8.649	-8.649	0.000	0.000	0.000	0.000
202	B	285	PHE	0	0.019	-0.005	33.463	0.075	0.075	0.000	0.000	0.000	0.000
203	B	286	ILE	0	-0.004	0.003	37.365	0.022	0.022	0.000	0.000	0.000	0.000
204	B	287	LEU	0	-0.007	0.015	41.013	-0.048	-0.048	0.000	0.000	0.000	0.000
205	B	288	THR	0	0.074	0.021	42.981	0.092	0.092	0.000	0.000	0.000	0.000
206	B	289	PRO	0	-0.014	-0.018	46.605	-0.014	-0.014	0.000	0.000	0.000	0.000
207	B	290	GLY	0	-0.021	0.003	49.123	0.097	0.097	0.000	0.000	0.000	0.000
208	B	291	GLY	0	-0.034	-0.011	45.902	0.018	0.018	0.000	0.000	0.000	0.000
209	B	292	GLU	-1	-0.942	-0.970	44.581	-6.367	-6.367	0.000	0.000	0.000	0.000
210	B	293	TYR	0	-0.010	-0.026	38.877	-0.017	-0.017	0.000	0.000	0.000	0.000
211	B	294	VAL	0	0.000	0.001	41.187	-0.011	-0.011	0.000	0.000	0.000	0.000
212	B	295	PHE	0	-0.003	0.002	32.821	-0.137	-0.137	0.000	0.000	0.000	0.000
213	B	296	LEU	0	-0.003	-0.001	36.800	0.162	0.162	0.000	0.000	0.000	0.000
214	B	297	GLU	-1	-0.892	-0.957	32.240	-8.586	-8.586	0.000	0.000	0.000	0.000
215	B	298	VAL	0	-0.004	0.022	27.749	-0.061	-0.061	0.000	0.000	0.000	0.000
216	B	299	ASN	0	-0.024	-0.035	27.675	-0.290	-0.290	0.000	0.000	0.000	0.000
217	B	300	PRO	0	0.036	0.009	22.960	-0.194	-0.194	0.000	0.000	0.000	0.000
218	B	301	GLY	0	0.013	0.032	22.579	-0.502	-0.502	0.000	0.000	0.000	0.000
219	B	302	GLY	0	0.007	0.002	24.337	0.050	0.050	0.000	0.000	0.000	0.000
220	B	303	GLU	-1	-0.802	-0.878	25.653	-11.532	-11.532	0.000	0.000	0.000	0.000
221	B	304	TRP	0	0.059	0.019	19.989	0.309	0.309	0.000	0.000	0.000	0.000
222	B	305	GLY	0	0.017	-0.003	25.415	0.040	0.040	0.000	0.000	0.000	0.000
223	B	306	MET	0	-0.037	-0.026	26.239	0.095	0.095	0.000	0.000	0.000	0.000
224	B	307	LEU	0	0.039	0.034	28.367	0.177	0.177	0.000	0.000	0.000	0.000
225	B	308	GLU	-1	-0.767	-0.839	22.751	-12.586	-12.586	0.000	0.000	0.000	0.000
226	B	309	ARG	1	0.746	0.833	27.123	9.375	9.375	0.000	0.000	0.000	0.000
227	B	310	ASP	-1	-0.808	-0.876	29.272	-8.875	-8.875	0.000	0.000	0.000	0.000
228	B	311	LEU	0	-0.056	-0.023	31.128	0.262	0.262	0.000	0.000	0.000	0.000
229	B	312	ASP	-1	-0.918	-0.945	28.126	-10.277	-10.277	0.000	0.000	0.000	0.000
230	B	313	LEU	0	-0.014	0.008	27.438	-0.170	-0.170	0.000	0.000	0.000	0.000
231	B	314	PRO	0	0.014	0.013	22.564	-0.266	-0.266	0.000	0.000	0.000	0.000
232	B	315	ILE	0	-0.005	-0.016	21.695	-0.417	-0.417	0.000	0.000	0.000	0.000
233	B	316	SER	0	-0.043	-0.062	18.790	-0.566	-0.566	0.000	0.000	0.000	0.000
234	B	317	GLN	0	0.015	0.012	17.331	-1.323	-1.323	0.000	0.000	0.000	0.000
235	B	318	ALA	0	0.058	0.035	16.896	-0.601	-0.601	0.000	0.000	0.000	0.000
236	B	319	ILE	0	-0.010	-0.002	15.295	-0.388	-0.388	0.000	0.000	0.000	0.000
237	B	320	ALA	0	0.004	0.003	13.077	-0.756	-0.756	0.000	0.000	0.000	0.000
238	B	321	ASP	-1	-0.822	-0.915	12.149	-17.033	-17.033	0.000	0.000	0.000	0.000
239	B	322	PHE	0	-0.019	0.002	12.964	-0.561	-0.561	0.000	0.000	0.000	0.000
240	B	323	LEU	0	-0.007	-0.013	9.921	-0.669	-0.669	0.000	0.000	0.000	0.000
241	B	324	VAL	0	-0.038	0.003	7.519	-1.523	-1.523	0.000	0.000	0.000	0.000
242	B	325	PHE	0	-0.004	-0.006	8.493	-0.887	-0.887	0.000	0.000	0.000	0.000
243	B	326	GLY	0	-0.070	-0.014	11.209	1.570	1.570	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(B:6:LYS)