FMO DATABASE

FMODB ID: JLGJ9

Calculation Name: 1QMB-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1QMB

Chain ID: A

ChEMBL ID:

UniProt ID: P01009

Base Structure: X-ray

Registration Date: 2023-09-20

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	326
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4904081.547022
FMO2-HF: Nuclear repulsion	4776868.52121
FMO2-HF: Total energy	-127213.025812
FMO2-MP2: Total energy	-127588.576561

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:25:LYS)

Summations of interaction energy for fragment #1(A:25: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.
-280.514	-281.144	35.447	-19.251	-15.564	-0.204

Interaction energy analysis for fragmet #1(A:25:LYS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.778 / q_NPA : 0.850

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	27	THR	0	-0.022	-0.008	2.994	0.107	3.379	0.028	-1.726	-1.574	0.001
4	A	28	PRO	0	0.014	0.011	3.855	1.805	2.029	0.000	-0.037	-0.187	0.000
5	A	29	ASN	0	0.004	-0.004	6.271	-0.864	-0.864	0.000	0.000	0.000	0.000
6	A	30	LEU	0	0.038	0.016	7.713	2.217	2.217	0.000	0.000	0.000	0.000
7	A	31	ALA	0	-0.033	-0.011	8.802	1.646	1.646	0.000	0.000	0.000	0.000
8	A	32	GLU	-1	-0.753	-0.889	10.583	-14.839	-14.839	0.000	0.000	0.000	0.000
9	A	33	PHE	0	0.003	0.034	12.014	1.142	1.142	0.000	0.000	0.000	0.000
10	A	34	ALA	0	-0.029	-0.018	13.261	1.087	1.087	0.000	0.000	0.000	0.000
11	A	35	PHE	0	-0.008	-0.019	13.722	0.901	0.901	0.000	0.000	0.000	0.000
12	A	36	SER	0	-0.014	-0.020	15.986	0.816	0.816	0.000	0.000	0.000	0.000
13	A	37	LEU	0	0.015	0.005	17.759	0.658	0.658	0.000	0.000	0.000	0.000
14	A	38	TYR	0	-0.076	-0.068	19.155	0.544	0.544	0.000	0.000	0.000	0.000
15	A	39	ARG	1	0.812	0.888	17.062	14.006	14.006	0.000	0.000	0.000	0.000
16	A	40	GLN	0	0.007	0.016	22.428	0.873	0.873	0.000	0.000	0.000	0.000
17	A	41	LEU	0	-0.032	-0.016	22.457	0.478	0.478	0.000	0.000	0.000	0.000
18	A	42	ALA	0	0.009	0.002	25.105	0.397	0.397	0.000	0.000	0.000	0.000
19	A	43	HIS	0	-0.018	0.005	26.936	0.287	0.287	0.000	0.000	0.000	0.000
20	A	44	GLN	0	-0.007	-0.006	28.336	0.078	0.078	0.000	0.000	0.000	0.000
21	A	45	SER	0	-0.102	-0.044	29.826	0.637	0.637	0.000	0.000	0.000	0.000
22	A	47	SER	0	0.024	0.011	32.636	-0.020	-0.020	0.000	0.000	0.000	0.000
23	A	48	THR	0	-0.045	-0.038	31.217	0.162	0.162	0.000	0.000	0.000	0.000
24	A	49	ASN	0	-0.003	0.008	29.549	-0.213	-0.213	0.000	0.000	0.000	0.000
25	A	50	ILE	0	0.009	0.005	23.708	-0.072	-0.072	0.000	0.000	0.000	0.000
26	A	51	PHE	0	-0.028	-0.014	21.357	-0.148	-0.148	0.000	0.000	0.000	0.000
27	A	52	PHE	0	0.025	0.002	17.883	0.179	0.179	0.000	0.000	0.000	0.000
28	A	53	SER	0	0.035	0.014	17.271	-0.463	-0.463	0.000	0.000	0.000	0.000
29	A	54	PRO	0	0.021	0.004	13.741	-0.257	-0.257	0.000	0.000	0.000	0.000
30	A	55	VAL	0	0.040	0.026	11.682	-0.671	-0.671	0.000	0.000	0.000	0.000
31	A	56	SER	0	-0.042	-0.002	13.789	-0.484	-0.484	0.000	0.000	0.000	0.000
32	A	57	ILE	0	0.049	0.022	16.809	-0.268	-0.268	0.000	0.000	0.000	0.000
33	A	58	ALA	0	0.022	0.009	12.004	-0.234	-0.234	0.000	0.000	0.000	0.000
34	A	59	THR	0	-0.036	-0.048	11.427	-0.649	-0.649	0.000	0.000	0.000	0.000
35	A	60	ALA	0	0.018	0.017	13.436	-0.404	-0.404	0.000	0.000	0.000	0.000
36	A	61	PHE	0	0.018	0.000	16.099	0.259	0.259	0.000	0.000	0.000	0.000
37	A	62	ALA	0	0.022	0.013	11.063	-0.233	-0.233	0.000	0.000	0.000	0.000
38	A	63	MET	0	-0.028	0.020	13.188	-0.761	-0.761	0.000	0.000	0.000	0.000
39	A	64	LEU	0	0.007	-0.009	14.936	0.383	0.383	0.000	0.000	0.000	0.000
40	A	65	SER	0	-0.061	-0.040	13.242	-0.105	-0.105	0.000	0.000	0.000	0.000
41	A	66	LEU	0	0.003	-0.003	11.737	-0.012	-0.012	0.000	0.000	0.000	0.000
42	A	67	GLY	0	-0.001	0.002	15.443	0.449	0.449	0.000	0.000	0.000	0.000
43	A	68	THR	0	-0.104	-0.046	17.860	1.183	1.183	0.000	0.000	0.000	0.000
44	A	69	LYS	1	0.837	0.914	18.168	12.649	12.649	0.000	0.000	0.000	0.000
45	A	70	ALA	0	0.041	0.014	20.126	0.378	0.378	0.000	0.000	0.000	0.000
46	A	71	ASP	-1	-0.747	-0.867	19.333	-13.597	-13.597	0.000	0.000	0.000	0.000
47	A	72	THR	0	-0.052	-0.030	19.947	-0.306	-0.306	0.000	0.000	0.000	0.000
48	A	73	HIS	0	-0.021	-0.029	12.677	-1.256	-1.256	0.000	0.000	0.000	0.000
49	A	74	ASP	-1	-0.854	-0.924	15.253	-19.505	-19.505	0.000	0.000	0.000	0.000
50	A	75	GLU	-1	-0.772	-0.867	15.977	-13.991	-13.991	0.000	0.000	0.000	0.000
51	A	76	ILE	0	-0.021	-0.016	15.095	-0.005	-0.005	0.000	0.000	0.000	0.000
52	A	77	LEU	0	-0.030	-0.018	9.537	-0.658	-0.658	0.000	0.000	0.000	0.000
53	A	78	GLU	-1	-0.845	-0.935	12.209	-21.252	-21.252	0.000	0.000	0.000	0.000
54	A	79	GLY	0	0.022	0.023	13.986	0.251	0.251	0.000	0.000	0.000	0.000
55	A	80	LEU	0	-0.099	-0.047	11.998	0.580	0.580	0.000	0.000	0.000	0.000
56	A	81	ASN	0	-0.027	-0.020	11.408	-0.975	-0.975	0.000	0.000	0.000	0.000
57	A	82	PHE	0	-0.023	-0.007	5.493	-2.641	-2.641	0.000	0.000	0.000	0.000
58	A	83	ASN	0	0.023	-0.006	9.530	2.296	2.296	0.000	0.000	0.000	0.000
59	A	84	LEU	0	0.017	0.006	9.888	-3.028	-3.028	0.000	0.000	0.000	0.000
60	A	85	THR	0	-0.101	-0.048	10.923	-0.652	-0.652	0.000	0.000	0.000	0.000
61	A	86	GLU	-1	-0.937	-0.944	8.888	-23.496	-23.496	0.000	0.000	0.000	0.000
62	A	87	ILE	0	-0.054	-0.026	2.757	-5.415	-4.619	0.416	-0.223	-0.989	-0.001
63	A	88	PRO	0	0.032	0.023	5.314	2.097	2.097	0.000	0.000	0.000	0.000
64	A	89	GLU	-1	-0.762	-0.894	6.140	-34.506	-34.506	0.000	0.000	0.000	0.000
65	A	90	ALA	0	-0.023	-0.006	6.997	-2.190	-2.190	0.000	0.000	0.000	0.000
66	A	91	ALA	0	0.014	-0.002	2.492	-4.976	-4.602	1.145	-0.402	-1.116	-0.002
67	A	92	ILE	0	0.000	0.014	2.438	-15.682	-13.395	1.276	-1.602	-1.961	-0.026
68	A	93	HIS	1	0.827	0.892	4.995	30.871	30.914	-0.001	0.000	-0.041	0.000
69	A	94	GLU	-1	-0.769	-0.847	1.674	-156.561	-164.963	32.544	-15.074	-9.068	-0.176
70	A	95	GLY	0	-0.005	-0.003	3.417	0.999	1.567	0.037	-0.171	-0.434	0.000
71	A	96	PHE	0	0.022	-0.023	4.054	7.544	7.752	0.002	-0.016	-0.194	0.000
72	A	97	GLN	0	-0.020	0.017	7.375	0.733	0.733	0.000	0.000	0.000	0.000
73	A	98	GLU	-1	-0.772	-0.885	5.776	-27.174	-27.174	0.000	0.000	0.000	0.000
74	A	99	LEU	0	-0.031	0.014	6.057	3.602	3.602	0.000	0.000	0.000	0.000
75	A	100	LEU	0	0.011	-0.010	7.611	2.467	2.467	0.000	0.000	0.000	0.000
76	A	101	ARG	1	0.855	0.934	10.471	27.049	27.049	0.000	0.000	0.000	0.000
77	A	102	THR	0	-0.022	-0.028	8.965	1.682	1.682	0.000	0.000	0.000	0.000
78	A	103	LEU	0	-0.074	-0.044	10.969	1.538	1.538	0.000	0.000	0.000	0.000
79	A	104	ASN	0	-0.029	-0.012	13.369	2.010	2.010	0.000	0.000	0.000	0.000
80	A	105	GLN	0	-0.043	-0.018	14.806	-0.115	-0.115	0.000	0.000	0.000	0.000
81	A	106	PRO	0	0.006	0.017	16.215	-0.111	-0.111	0.000	0.000	0.000	0.000
82	A	107	ASP	-1	-0.825	-0.911	18.095	-12.290	-12.290	0.000	0.000	0.000	0.000
83	A	108	SER	0	-0.076	-0.028	19.750	0.774	0.774	0.000	0.000	0.000	0.000
84	A	109	GLN	0	-0.081	-0.063	22.654	0.756	0.756	0.000	0.000	0.000	0.000
85	A	110	LEU	0	-0.030	-0.007	18.295	0.433	0.433	0.000	0.000	0.000	0.000
86	A	111	GLN	0	-0.021	-0.006	21.869	-0.003	-0.003	0.000	0.000	0.000	0.000
87	A	112	LEU	0	-0.014	-0.015	14.948	0.120	0.120	0.000	0.000	0.000	0.000
88	A	113	THR	0	-0.004	0.000	18.431	0.091	0.091	0.000	0.000	0.000	0.000
89	A	114	THR	0	-0.018	-0.025	14.808	-0.143	-0.143	0.000	0.000	0.000	0.000
90	A	115	GLY	0	0.053	0.039	17.460	-0.332	-0.332	0.000	0.000	0.000	0.000
91	A	116	ASN	0	-0.006	-0.011	15.188	0.487	0.487	0.000	0.000	0.000	0.000
92	A	117	GLY	0	0.080	0.044	19.527	0.078	0.078	0.000	0.000	0.000	0.000
93	A	118	LEU	0	-0.022	-0.009	21.575	0.134	0.134	0.000	0.000	0.000	0.000
94	A	119	PHE	0	0.033	0.011	23.673	0.324	0.324	0.000	0.000	0.000	0.000
95	A	120	LEU	0	-0.016	-0.008	25.468	-0.159	-0.159	0.000	0.000	0.000	0.000
96	A	121	SER	0	0.012	-0.007	29.120	0.373	0.373	0.000	0.000	0.000	0.000
97	A	122	GLU	-1	-0.862	-0.950	32.313	-8.610	-8.610	0.000	0.000	0.000	0.000
98	A	123	GLY	0	-0.062	-0.011	34.868	0.048	0.048	0.000	0.000	0.000	0.000
99	A	124	LEU	0	-0.018	-0.004	27.668	-0.019	-0.019	0.000	0.000	0.000	0.000
100	A	125	LYS	1	0.846	0.915	30.124	9.905	9.905	0.000	0.000	0.000	0.000
101	A	126	LEU	0	0.002	0.005	24.241	-0.127	-0.127	0.000	0.000	0.000	0.000
102	A	127	VAL	0	0.012	0.025	22.532	0.316	0.316	0.000	0.000	0.000	0.000
103	A	128	ASP	-1	-0.897	-0.953	22.773	-12.949	-12.949	0.000	0.000	0.000	0.000
104	A	129	LYS	1	0.928	0.937	14.361	19.903	19.903	0.000	0.000	0.000	0.000
105	A	130	PHE	0	0.026	0.027	18.079	-1.041	-1.041	0.000	0.000	0.000	0.000
106	A	131	LEU	0	0.030	0.013	18.791	-0.613	-0.613	0.000	0.000	0.000	0.000
107	A	132	GLU	-1	-0.983	-0.998	17.906	-16.391	-16.391	0.000	0.000	0.000	0.000
108	A	133	ASP	-1	-0.803	-0.891	14.339	-22.543	-22.543	0.000	0.000	0.000	0.000
109	A	134	VAL	0	0.022	0.016	14.623	-1.390	-1.390	0.000	0.000	0.000	0.000
110	A	135	LYS	1	0.895	0.960	16.263	14.830	14.830	0.000	0.000	0.000	0.000
111	A	136	LYS	1	0.826	0.917	13.018	22.329	22.329	0.000	0.000	0.000	0.000
112	A	137	LEU	0	-0.038	-0.027	8.789	-0.989	-0.989	0.000	0.000	0.000	0.000
113	A	138	TYR	0	0.028	0.011	10.143	-1.976	-1.976	0.000	0.000	0.000	0.000
114	A	139	HIS	0	-0.082	-0.041	11.366	2.190	2.190	0.000	0.000	0.000	0.000
115	A	140	SER	0	-0.028	-0.016	16.201	0.959	0.959	0.000	0.000	0.000	0.000
116	A	141	GLU	-1	-0.845	-0.898	19.108	-12.644	-12.644	0.000	0.000	0.000	0.000
117	A	142	ALA	0	-0.029	-0.017	22.625	-0.368	-0.368	0.000	0.000	0.000	0.000
118	A	143	PHE	0	-0.036	-0.005	25.011	0.331	0.331	0.000	0.000	0.000	0.000
119	A	144	THR	0	-0.005	-0.001	28.692	-0.204	-0.204	0.000	0.000	0.000	0.000
120	A	145	VAL	0	0.009	0.006	31.530	0.247	0.247	0.000	0.000	0.000	0.000
121	A	146	ASN	0	-0.006	-0.019	34.201	-0.050	-0.050	0.000	0.000	0.000	0.000
122	A	147	PHE	0	0.035	-0.006	30.130	0.104	0.104	0.000	0.000	0.000	0.000
123	A	148	GLY	0	0.035	0.038	36.137	0.089	0.089	0.000	0.000	0.000	0.000
124	A	149	ASP	-1	-0.885	-0.931	39.721	-7.468	-7.468	0.000	0.000	0.000	0.000
125	A	150	THR	0	-0.042	-0.041	37.318	-0.129	-0.129	0.000	0.000	0.000	0.000
126	A	151	GLU	-1	-0.844	-0.918	37.560	-7.963	-7.963	0.000	0.000	0.000	0.000
127	A	152	GLU	-1	-0.740	-0.848	37.891	-8.381	-8.381	0.000	0.000	0.000	0.000
128	A	153	ALA	0	-0.033	-0.013	34.335	-0.240	-0.240	0.000	0.000	0.000	0.000
129	A	154	LYS	1	0.799	0.895	33.381	7.773	7.773	0.000	0.000	0.000	0.000
130	A	155	LYS	1	0.794	0.900	33.531	8.037	8.037	0.000	0.000	0.000	0.000
131	A	156	GLN	0	-0.053	-0.040	32.420	-0.404	-0.404	0.000	0.000	0.000	0.000
132	A	157	ILE	0	-0.022	0.001	27.997	-0.325	-0.325	0.000	0.000	0.000	0.000
133	A	158	ASN	0	-0.006	-0.018	29.261	-0.546	-0.546	0.000	0.000	0.000	0.000
134	A	159	ASP	-1	-0.849	-0.931	30.901	-8.911	-8.911	0.000	0.000	0.000	0.000
135	A	160	TYR	0	-0.127	-0.088	22.879	-0.151	-0.151	0.000	0.000	0.000	0.000
136	A	161	VAL	0	0.029	0.008	25.368	-0.305	-0.305	0.000	0.000	0.000	0.000
137	A	162	GLU	-1	-0.899	-0.935	27.181	-8.950	-8.950	0.000	0.000	0.000	0.000
138	A	163	LYS	1	0.934	0.959	29.123	9.915	9.915	0.000	0.000	0.000	0.000
139	A	164	GLY	0	0.006	0.011	24.891	-0.059	-0.059	0.000	0.000	0.000	0.000
140	A	165	THR	0	-0.090	-0.068	24.262	-0.178	-0.178	0.000	0.000	0.000	0.000
141	A	166	GLN	0	-0.041	-0.029	25.390	0.488	0.488	0.000	0.000	0.000	0.000
142	A	167	GLY	0	0.045	0.028	29.140	0.287	0.287	0.000	0.000	0.000	0.000
143	A	168	LYS	1	0.764	0.861	27.434	9.681	9.681	0.000	0.000	0.000	0.000
144	A	169	ILE	0	-0.084	-0.045	25.219	0.080	0.080	0.000	0.000	0.000	0.000
145	A	170	VAL	0	0.106	0.065	29.328	-0.105	-0.105	0.000	0.000	0.000	0.000
146	A	171	ASP	-1	-0.889	-0.944	31.832	-8.515	-8.515	0.000	0.000	0.000	0.000
147	A	172	LEU	0	-0.024	-0.002	25.835	0.033	0.033	0.000	0.000	0.000	0.000
148	A	173	VAL	0	-0.023	-0.004	30.112	0.005	0.005	0.000	0.000	0.000	0.000
149	A	174	LYS	1	0.876	0.919	32.344	8.427	8.427	0.000	0.000	0.000	0.000
150	A	175	GLU	-1	-0.792	-0.867	35.060	-7.968	-7.968	0.000	0.000	0.000	0.000
151	A	176	LEU	0	-0.037	-0.020	31.935	-0.411	-0.411	0.000	0.000	0.000	0.000
152	A	177	ASP	-1	-0.833	-0.907	33.977	-8.336	-8.336	0.000	0.000	0.000	0.000
153	A	178	ARG	1	0.818	0.898	35.650	7.979	7.979	0.000	0.000	0.000	0.000
154	A	179	ASP	-1	-0.912	-0.953	36.344	-8.262	-8.262	0.000	0.000	0.000	0.000
155	A	180	THR	0	-0.098	-0.068	30.583	-0.334	-0.334	0.000	0.000	0.000	0.000
156	A	181	VAL	0	0.024	0.023	29.467	-0.035	-0.035	0.000	0.000	0.000	0.000
157	A	182	PHE	0	0.002	-0.005	23.015	-0.154	-0.154	0.000	0.000	0.000	0.000
158	A	183	ALA	0	0.009	0.004	26.613	0.106	0.106	0.000	0.000	0.000	0.000
159	A	184	LEU	0	-0.028	-0.003	18.653	-0.070	-0.070	0.000	0.000	0.000	0.000
160	A	185	VAL	0	-0.003	0.008	23.180	0.115	0.115	0.000	0.000	0.000	0.000
161	A	186	ASN	0	-0.026	-0.011	16.384	0.027	0.027	0.000	0.000	0.000	0.000
162	A	187	TYR	0	0.001	0.017	19.771	0.656	0.656	0.000	0.000	0.000	0.000
163	A	188	ILE	0	-0.021	-0.006	15.944	-0.753	-0.753	0.000	0.000	0.000	0.000
164	A	189	PHE	0	0.015	0.007	19.668	0.620	0.620	0.000	0.000	0.000	0.000
165	A	190	PHE	0	-0.016	-0.007	18.331	-0.535	-0.535	0.000	0.000	0.000	0.000
166	A	191	LYS	1	0.885	0.933	21.466	9.917	9.917	0.000	0.000	0.000	0.000
167	A	192	GLY	0	0.031	0.026	23.434	-0.206	-0.206	0.000	0.000	0.000	0.000
168	A	193	LYS	1	0.910	0.947	24.371	10.267	10.267	0.000	0.000	0.000	0.000
169	A	194	TRP	0	0.004	-0.009	23.439	-0.452	-0.452	0.000	0.000	0.000	0.000
170	A	195	GLU	-1	-0.810	-0.907	24.265	-10.086	-10.086	0.000	0.000	0.000	0.000
171	A	196	ARG	1	0.756	0.851	26.097	9.661	9.661	0.000	0.000	0.000	0.000
172	A	197	PRO	0	0.004	0.010	29.526	0.049	0.049	0.000	0.000	0.000	0.000
173	A	198	PHE	0	0.030	0.018	29.593	0.116	0.116	0.000	0.000	0.000	0.000
174	A	199	GLU	-1	-0.850	-0.919	34.284	-6.934	-6.934	0.000	0.000	0.000	0.000
175	A	200	VAL	0	-0.028	-0.034	37.843	0.021	0.021	0.000	0.000	0.000	0.000
176	A	201	LYS	1	0.768	0.892	39.464	6.779	6.779	0.000	0.000	0.000	0.000
177	A	202	ASP	-1	-0.816	-0.912	39.024	-6.716	-6.716	0.000	0.000	0.000	0.000
178	A	203	THR	0	-0.115	-0.069	37.381	-0.093	-0.093	0.000	0.000	0.000	0.000
179	A	204	GLU	-1	-0.850	-0.893	39.453	-6.267	-6.267	0.000	0.000	0.000	0.000
180	A	205	GLU	-1	-0.928	-0.977	40.562	-6.529	-6.529	0.000	0.000	0.000	0.000
181	A	206	GLU	-1	-0.852	-0.917	39.471	-6.436	-6.436	0.000	0.000	0.000	0.000
182	A	207	ASP	-1	-0.838	-0.896	40.584	-6.467	-6.467	0.000	0.000	0.000	0.000
183	A	208	PHE	0	-0.044	-0.016	32.419	-0.164	-0.164	0.000	0.000	0.000	0.000
184	A	209	HIS	0	0.016	-0.009	38.020	0.081	0.081	0.000	0.000	0.000	0.000
185	A	210	VAL	0	-0.027	-0.002	36.395	-0.189	-0.189	0.000	0.000	0.000	0.000
186	A	211	ASP	-1	-0.834	-0.896	36.840	-7.311	-7.311	0.000	0.000	0.000	0.000
187	A	212	GLN	0	-0.073	-0.049	39.370	-0.003	-0.003	0.000	0.000	0.000	0.000
188	A	213	VAL	0	-0.069	-0.040	41.516	0.162	0.162	0.000	0.000	0.000	0.000
189	A	214	THR	0	-0.048	-0.033	41.136	0.189	0.189	0.000	0.000	0.000	0.000
190	A	215	THR	0	-0.050	-0.039	41.093	-0.213	-0.213	0.000	0.000	0.000	0.000
191	A	216	VAL	0	0.010	-0.002	39.595	0.107	0.107	0.000	0.000	0.000	0.000
192	A	217	LYS	1	0.833	0.927	40.380	6.254	6.254	0.000	0.000	0.000	0.000
193	A	218	VAL	0	-0.005	-0.010	35.529	-0.094	-0.094	0.000	0.000	0.000	0.000
194	A	219	PRO	0	-0.010	0.002	37.313	0.054	0.054	0.000	0.000	0.000	0.000
195	A	220	MET	0	0.003	-0.001	35.741	-0.337	-0.337	0.000	0.000	0.000	0.000
196	A	221	MET	0	-0.030	0.010	30.576	0.128	0.128	0.000	0.000	0.000	0.000
197	A	222	LYS	1	0.817	0.891	35.059	6.564	6.564	0.000	0.000	0.000	0.000
198	A	223	ARG	1	0.841	0.910	29.998	8.320	8.320	0.000	0.000	0.000	0.000
199	A	224	LEU	0	0.024	0.021	34.711	-0.119	-0.119	0.000	0.000	0.000	0.000
200	A	225	GLY	0	0.017	0.009	34.594	-0.078	-0.078	0.000	0.000	0.000	0.000
201	A	226	MET	0	-0.033	-0.012	30.528	-0.043	-0.043	0.000	0.000	0.000	0.000
202	A	227	PHE	0	0.009	0.008	27.922	-0.196	-0.196	0.000	0.000	0.000	0.000
203	A	228	ASN	0	0.034	0.019	22.098	-0.015	-0.015	0.000	0.000	0.000	0.000
204	A	229	ILE	0	0.008	0.022	24.339	-0.283	-0.283	0.000	0.000	0.000	0.000
205	A	230	GLN	0	0.004	0.014	21.277	0.103	0.103	0.000	0.000	0.000	0.000
206	A	231	HIS	1	0.829	0.900	25.522	8.728	8.728	0.000	0.000	0.000	0.000
207	A	232	CYS	0	-0.022	0.020	21.338	0.045	0.045	0.000	0.000	0.000	0.000
208	A	233	LYS	1	0.971	0.979	24.556	8.631	8.631	0.000	0.000	0.000	0.000
209	A	234	LYS	1	0.956	0.976	19.558	12.096	12.096	0.000	0.000	0.000	0.000
210	A	235	LEU	0	0.079	0.033	20.008	0.120	0.120	0.000	0.000	0.000	0.000
211	A	236	SER	0	-0.028	0.000	24.165	0.294	0.294	0.000	0.000	0.000	0.000
212	A	237	SER	0	0.052	0.013	25.053	0.197	0.197	0.000	0.000	0.000	0.000
213	A	238	TRP	0	-0.050	-0.018	26.500	-0.165	-0.165	0.000	0.000	0.000	0.000
214	A	239	VAL	0	-0.002	0.007	20.569	-0.111	-0.111	0.000	0.000	0.000	0.000
215	A	240	LEU	0	0.004	-0.002	23.607	0.213	0.213	0.000	0.000	0.000	0.000
216	A	241	LEU	0	0.007	0.008	18.139	-0.244	-0.244	0.000	0.000	0.000	0.000
217	A	242	MET	0	-0.043	-0.017	21.761	0.392	0.392	0.000	0.000	0.000	0.000
218	A	243	LYS	1	0.970	0.994	19.688	11.240	11.240	0.000	0.000	0.000	0.000
219	A	244	TYR	0	0.013	-0.016	19.986	0.312	0.312	0.000	0.000	0.000	0.000
220	A	245	LEU	0	-0.049	-0.020	21.998	-0.183	-0.183	0.000	0.000	0.000	0.000
221	A	246	GLY	0	0.033	0.014	20.802	0.027	0.027	0.000	0.000	0.000	0.000
222	A	247	ASN	0	0.021	0.023	14.671	0.528	0.528	0.000	0.000	0.000	0.000
223	A	248	ALA	0	0.016	0.011	15.285	-0.702	-0.702	0.000	0.000	0.000	0.000
224	A	249	THR	0	-0.044	-0.047	16.821	0.605	0.605	0.000	0.000	0.000	0.000
225	A	250	ALA	0	0.025	0.047	17.412	-0.451	-0.451	0.000	0.000	0.000	0.000
226	A	251	ILE	0	-0.009	-0.020	15.661	0.177	0.177	0.000	0.000	0.000	0.000
227	A	252	PHE	0	-0.003	0.005	20.037	-0.022	-0.022	0.000	0.000	0.000	0.000
228	A	253	PHE	0	0.026	-0.005	18.074	-0.006	-0.006	0.000	0.000	0.000	0.000
229	A	254	LEU	0	0.025	0.016	24.319	0.118	0.118	0.000	0.000	0.000	0.000
230	A	255	PRO	0	0.007	0.006	27.529	0.033	0.033	0.000	0.000	0.000	0.000
231	A	256	ASP	-1	-0.812	-0.896	28.996	-8.319	-8.319	0.000	0.000	0.000	0.000
232	A	257	GLU	-1	-0.861	-0.934	32.065	-7.155	-7.155	0.000	0.000	0.000	0.000
233	A	258	GLY	0	0.002	0.002	34.580	-0.003	-0.003	0.000	0.000	0.000	0.000
234	A	259	LYS	1	0.822	0.905	29.495	8.707	8.707	0.000	0.000	0.000	0.000
235	A	260	LEU	0	0.023	0.024	27.153	-0.270	-0.270	0.000	0.000	0.000	0.000
236	A	261	GLN	0	0.062	0.025	27.049	-0.348	-0.348	0.000	0.000	0.000	0.000
237	A	262	HIS	0	-0.073	-0.027	25.888	0.133	0.133	0.000	0.000	0.000	0.000
238	A	263	LEU	0	-0.010	-0.013	22.602	-0.391	-0.391	0.000	0.000	0.000	0.000
239	A	264	GLU	-1	-0.798	-0.886	22.493	-10.372	-10.372	0.000	0.000	0.000	0.000
240	A	265	ASN	0	-0.063	-0.036	21.815	-0.687	-0.687	0.000	0.000	0.000	0.000
241	A	266	GLU	-1	-0.874	-0.913	21.108	-11.319	-11.319	0.000	0.000	0.000	0.000
242	A	267	LEU	0	-0.034	-0.006	17.323	-0.279	-0.279	0.000	0.000	0.000	0.000
243	A	268	THR	0	0.012	0.000	13.544	-0.173	-0.173	0.000	0.000	0.000	0.000
244	A	269	HIS	0	0.057	0.031	7.064	0.024	0.024	0.000	0.000	0.000	0.000
245	A	270	ASP	-1	-0.774	-0.884	11.571	-15.181	-15.181	0.000	0.000	0.000	0.000
246	A	271	ILE	0	-0.069	-0.028	12.369	0.704	0.704	0.000	0.000	0.000	0.000
247	A	272	ILE	0	0.012	-0.004	12.806	0.524	0.524	0.000	0.000	0.000	0.000
248	A	273	THR	0	-0.025	-0.022	10.195	0.009	0.009	0.000	0.000	0.000	0.000
249	A	274	LYS	1	0.825	0.890	12.601	15.253	15.253	0.000	0.000	0.000	0.000
250	A	275	PHE	0	0.006	-0.003	15.876	0.545	0.545	0.000	0.000	0.000	0.000
251	A	276	LEU	0	-0.019	-0.015	12.650	0.543	0.543	0.000	0.000	0.000	0.000
252	A	277	GLU	-1	-0.955	-0.963	13.592	-15.119	-15.119	0.000	0.000	0.000	0.000
253	A	278	ASN	0	-0.108	-0.087	17.133	0.613	0.613	0.000	0.000	0.000	0.000
254	A	280	ASP	-1	-0.724	-0.793	24.364	-9.544	-9.544	0.000	0.000	0.000	0.000
255	A	281	ARG	1	0.784	0.878	23.476	9.921	9.921	0.000	0.000	0.000	0.000
256	A	282	ARG	1	0.801	0.861	27.123	9.224	9.224	0.000	0.000	0.000	0.000
257	A	283	SER	0	0.016	0.001	31.155	-0.118	-0.118	0.000	0.000	0.000	0.000
258	A	284	ALA	0	0.004	0.006	32.463	0.047	0.047	0.000	0.000	0.000	0.000
259	A	285	SER	0	0.027	0.002	34.484	0.000	0.000	0.000	0.000	0.000	0.000
260	A	286	LEU	0	-0.015	0.019	29.321	0.039	0.039	0.000	0.000	0.000	0.000
261	A	287	HIS	0	0.007	-0.009	33.363	0.268	0.268	0.000	0.000	0.000	0.000
262	A	288	LEU	0	-0.007	-0.006	28.063	-0.161	-0.161	0.000	0.000	0.000	0.000
263	A	289	PRO	0	0.057	0.030	31.413	0.105	0.105	0.000	0.000	0.000	0.000
264	A	290	LYS	1	0.800	0.889	31.552	7.426	7.426	0.000	0.000	0.000	0.000
265	A	291	LEU	0	-0.007	-0.006	28.291	0.101	0.101	0.000	0.000	0.000	0.000
266	A	292	SER	0	-0.010	-0.030	30.908	-0.085	-0.085	0.000	0.000	0.000	0.000
267	A	293	ILE	0	-0.015	0.013	26.909	0.223	0.223	0.000	0.000	0.000	0.000
268	A	294	THR	0	0.018	-0.005	28.363	-0.300	-0.300	0.000	0.000	0.000	0.000
269	A	295	GLY	0	0.024	0.042	26.885	0.217	0.217	0.000	0.000	0.000	0.000
270	A	296	THR	0	-0.076	-0.067	27.556	-0.064	-0.064	0.000	0.000	0.000	0.000
271	A	297	TYR	0	0.037	0.018	25.123	0.165	0.165	0.000	0.000	0.000	0.000
272	A	298	ASP	-1	-0.807	-0.901	27.174	-10.742	-10.742	0.000	0.000	0.000	0.000
273	A	299	LEU	0	0.005	-0.024	21.357	0.093	0.093	0.000	0.000	0.000	0.000
274	A	300	LYS	1	0.847	0.954	24.445	10.121	10.121	0.000	0.000	0.000	0.000
275	A	301	SER	0	-0.005	-0.011	26.066	-0.157	-0.157	0.000	0.000	0.000	0.000
276	A	302	VAL	0	-0.005	0.004	23.783	-0.088	-0.088	0.000	0.000	0.000	0.000
277	A	303	LEU	0	0.016	0.002	18.927	-0.284	-0.284	0.000	0.000	0.000	0.000
278	A	304	GLY	0	0.037	0.032	21.931	-0.374	-0.374	0.000	0.000	0.000	0.000
279	A	305	GLN	0	-0.062	-0.023	24.508	-0.003	-0.003	0.000	0.000	0.000	0.000
280	A	306	LEU	0	-0.065	-0.040	17.742	0.020	0.020	0.000	0.000	0.000	0.000
281	A	307	GLY	0	0.002	0.012	19.824	-0.647	-0.647	0.000	0.000	0.000	0.000
282	A	308	ILE	0	-0.038	-0.012	17.458	0.161	0.161	0.000	0.000	0.000	0.000
283	A	309	THR	0	-0.052	-0.035	21.616	0.742	0.742	0.000	0.000	0.000	0.000
284	A	310	LYS	1	0.813	0.881	23.482	12.669	12.669	0.000	0.000	0.000	0.000
285	A	311	VAL	0	0.082	0.045	20.910	0.541	0.541	0.000	0.000	0.000	0.000
286	A	312	PHE	0	-0.021	0.002	22.962	0.366	0.366	0.000	0.000	0.000	0.000
287	A	313	SER	0	-0.056	-0.044	27.007	0.643	0.643	0.000	0.000	0.000	0.000
288	A	314	ASN	0	-0.029	-0.041	29.554	-0.191	-0.191	0.000	0.000	0.000	0.000
289	A	315	GLY	0	0.020	0.014	29.333	0.229	0.229	0.000	0.000	0.000	0.000
290	A	316	ALA	0	-0.030	0.008	25.435	-0.383	-0.383	0.000	0.000	0.000	0.000
291	A	317	ASP	-1	-0.814	-0.893	23.396	-12.555	-12.555	0.000	0.000	0.000	0.000
292	A	318	LEU	0	-0.007	-0.007	21.898	-0.676	-0.676	0.000	0.000	0.000	0.000
293	A	319	SER	0	-0.020	-0.028	23.661	0.166	0.166	0.000	0.000	0.000	0.000
294	A	320	GLY	0	-0.046	-0.012	20.620	-0.025	-0.025	0.000	0.000	0.000	0.000
295	A	321	VAL	0	-0.030	-0.008	21.656	-0.238	-0.238	0.000	0.000	0.000	0.000
296	A	322	THR	0	-0.038	-0.058	23.219	0.343	0.343	0.000	0.000	0.000	0.000
297	A	323	GLU	-1	-0.803	-0.898	25.185	-12.646	-12.646	0.000	0.000	0.000	0.000
298	A	324	GLU	-1	-0.886	-0.913	28.448	-9.374	-9.374	0.000	0.000	0.000	0.000
299	A	325	ALA	0	0.007	-0.009	30.729	0.398	0.398	0.000	0.000	0.000	0.000
300	A	326	PRO	0	-0.004	0.013	29.342	-0.343	-0.343	0.000	0.000	0.000	0.000
301	A	327	LEU	0	0.004	-0.004	27.172	0.268	0.268	0.000	0.000	0.000	0.000
302	A	328	LYS	1	0.913	0.949	26.767	9.348	9.348	0.000	0.000	0.000	0.000
303	A	329	LEU	0	0.030	0.015	22.820	0.211	0.211	0.000	0.000	0.000	0.000
304	A	330	SER	0	-0.004	-0.008	27.114	0.098	0.098	0.000	0.000	0.000	0.000
305	A	331	LYS	1	0.881	0.934	28.795	9.882	9.882	0.000	0.000	0.000	0.000
306	A	332	ALA	0	-0.008	-0.002	23.678	-0.295	-0.295	0.000	0.000	0.000	0.000
307	A	333	VAL	0	0.009	0.018	25.475	-0.030	-0.030	0.000	0.000	0.000	0.000
308	A	334	HIS	0	0.069	0.027	20.738	-0.368	-0.368	0.000	0.000	0.000	0.000
309	A	335	LYS	1	0.890	0.948	24.788	9.952	9.952	0.000	0.000	0.000	0.000
310	A	336	ALA	0	-0.016	0.006	22.999	-0.438	-0.438	0.000	0.000	0.000	0.000
311	A	337	VAL	0	-0.004	0.002	24.890	0.394	0.394	0.000	0.000	0.000	0.000
312	A	338	LEU	0	-0.009	0.000	23.692	-0.323	-0.323	0.000	0.000	0.000	0.000
313	A	339	THR	0	-0.012	-0.005	26.544	0.298	0.298	0.000	0.000	0.000	0.000
314	A	340	ILE	0	-0.019	-0.006	25.160	-0.298	-0.298	0.000	0.000	0.000	0.000
315	A	341	ASP	-1	-0.779	-0.892	28.764	-8.482	-8.482	0.000	0.000	0.000	0.000
316	A	342	GLU	-1	-0.716	-0.858	30.517	-7.885	-7.885	0.000	0.000	0.000	0.000
317	A	343	LYS	1	0.895	0.946	31.328	7.753	7.753	0.000	0.000	0.000	0.000
318	A	344	GLY	0	0.030	-0.002	27.451	-0.193	-0.193	0.000	0.000	0.000	0.000
319	A	345	THR	0	-0.046	0.001	23.478	-0.008	-0.008	0.000	0.000	0.000	0.000
320	A	346	GLU	-1	-0.782	-0.859	25.400	-9.645	-9.645	0.000	0.000	0.000	0.000
321	A	347	ALA	0	-0.015	-0.013	22.103	0.230	0.230	0.000	0.000	0.000	0.000
322	A	348	ALA	0	0.009	0.011	22.562	-0.246	-0.246	0.000	0.000	0.000	0.000
323	A	349	GLY	0	0.030	-0.002	21.377	0.192	0.192	0.000	0.000	0.000	0.000
324	A	350	ALA	0	0.016	0.007	22.013	-0.263	-0.263	0.000	0.000	0.000	0.000
325	A	351	MET	0	-0.048	-0.003	20.404	0.175	0.175	0.000	0.000	0.000	0.000
326	A	352	PHE	0	0.075	0.026	22.808	0.105	0.105	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:25:LYS)