FMO DATABASE

FMODB ID: 1NM3Z

Calculation Name: 1ES5-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1ES5

Chain ID: A

ChEMBL ID:

UniProt ID: P39042

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	OptH
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	260
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3231198.382446
FMO2-HF: Nuclear repulsion	3135034.185381
FMO2-HF: Total energy	-96164.197065
FMO2-MP2: Total energy	-96443.610283

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:3:LYS)

Summations of interaction energy for fragment #1(A:3: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.
179.07	187.468	17.604	-11.23	-14.777	-0.094

Interaction energy analysis for fragmet #1(A:3:LYS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.949 / q_NPA : 0.976

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	5	THR	0	0.045	0.029	3.076	-10.107	-6.594	0.115	-1.898	-1.731	0.001
4	A	6	ILE	0	-0.057	-0.029	5.611	3.279	3.279	0.000	0.000	0.000	0.000
5	A	7	ALA	0	0.001	-0.013	7.899	-0.821	-0.821	0.000	0.000	0.000	0.000
6	A	8	ALA	0	-0.013	-0.003	9.437	0.589	0.589	0.000	0.000	0.000	0.000
7	A	9	VAL	0	0.007	0.016	8.781	-3.853	-3.853	0.000	0.000	0.000	0.000
8	A	10	GLY	0	-0.006	-0.005	8.769	-1.183	-1.183	0.000	0.000	0.000	0.000
9	A	11	GLY	0	0.002	-0.008	7.248	2.153	2.153	0.000	0.000	0.000	0.000
10	A	12	TYR	0	-0.062	-0.060	6.526	-3.698	-3.698	0.000	0.000	0.000	0.000
11	A	13	ALA	0	0.051	0.029	7.610	3.152	3.152	0.000	0.000	0.000	0.000
12	A	14	MET	0	-0.012	0.012	8.591	-2.479	-2.479	0.000	0.000	0.000	0.000
13	A	15	ASN	0	0.067	0.048	11.186	1.714	1.714	0.000	0.000	0.000	0.000
14	A	16	ASN	0	0.038	-0.007	14.028	-0.103	-0.103	0.000	0.000	0.000	0.000
15	A	17	GLY	0	-0.027	-0.001	16.870	0.618	0.618	0.000	0.000	0.000	0.000
16	A	18	THR	0	0.054	0.015	15.651	0.158	0.158	0.000	0.000	0.000	0.000
17	A	19	GLY	0	0.025	0.021	15.741	0.263	0.263	0.000	0.000	0.000	0.000
18	A	20	THR	0	-0.035	-0.017	11.583	-0.848	-0.848	0.000	0.000	0.000	0.000
19	A	21	THR	0	0.004	-0.001	7.031	-0.221	-0.221	0.000	0.000	0.000	0.000
20	A	22	LEU	0	-0.013	0.007	7.485	0.011	0.011	0.000	0.000	0.000	0.000
21	A	23	TYR	0	0.023	0.004	2.273	-11.712	-10.398	4.045	-1.217	-4.142	-0.011
22	A	24	THR	0	-0.010	-0.005	2.819	1.958	3.502	0.088	-0.690	-0.943	-0.003
23	A	25	LYS	1	0.918	0.968	1.792	-0.155	-1.752	9.150	-4.332	-3.222	-0.059
24	A	26	ALA	0	0.045	0.030	4.326	7.273	7.377	-0.001	-0.038	-0.066	0.000
25	A	27	ALA	0	0.001	-0.014	6.686	3.156	3.156	0.000	0.000	0.000	0.000
26	A	28	ASP	-1	-0.779	-0.871	8.248	-24.196	-24.196	0.000	0.000	0.000	0.000
27	A	29	THR	0	-0.018	-0.003	11.035	1.401	1.401	0.000	0.000	0.000	0.000
28	A	30	ARG	1	0.906	0.957	12.790	15.085	15.085	0.000	0.000	0.000	0.000
29	A	31	ARG	1	0.926	0.965	10.821	23.937	23.937	0.000	0.000	0.000	0.000
30	A	32	SER	0	0.088	0.045	17.000	0.362	0.362	0.000	0.000	0.000	0.000
31	A	33	THR	0	0.059	0.039	18.231	-0.539	-0.539	0.000	0.000	0.000	0.000
32	A	34	GLY	0	0.029	0.036	19.828	-0.266	-0.266	0.000	0.000	0.000	0.000
33	A	35	SER	0	0.046	-0.006	22.549	0.297	0.297	0.000	0.000	0.000	0.000
34	A	36	THR	0	-0.030	-0.011	18.350	0.316	0.316	0.000	0.000	0.000	0.000
35	A	37	THR	0	0.054	0.014	21.481	-0.064	-0.064	0.000	0.000	0.000	0.000
36	A	38	LYS	1	0.795	0.866	23.498	11.472	11.472	0.000	0.000	0.000	0.000
37	A	39	ILE	0	-0.003	0.004	20.130	0.417	0.417	0.000	0.000	0.000	0.000
38	A	40	MET	0	-0.011	0.007	23.587	0.353	0.353	0.000	0.000	0.000	0.000
39	A	41	THR	0	-0.018	-0.018	25.443	0.322	0.322	0.000	0.000	0.000	0.000
40	A	42	ALA	0	0.030	0.006	27.305	0.392	0.392	0.000	0.000	0.000	0.000
41	A	43	LYS	1	0.884	0.938	24.797	12.468	12.468	0.000	0.000	0.000	0.000
42	A	44	VAL	0	0.003	0.002	28.159	0.279	0.279	0.000	0.000	0.000	0.000
43	A	45	VAL	0	-0.008	-0.002	30.680	0.352	0.352	0.000	0.000	0.000	0.000
44	A	46	LEU	0	-0.052	-0.044	29.662	0.273	0.273	0.000	0.000	0.000	0.000
45	A	47	ALA	0	-0.018	0.007	31.266	0.099	0.099	0.000	0.000	0.000	0.000
46	A	48	GLN	0	-0.071	-0.027	33.322	0.369	0.369	0.000	0.000	0.000	0.000
47	A	49	SER	0	0.074	0.033	36.512	0.017	0.017	0.000	0.000	0.000	0.000
48	A	50	ASN	0	-0.006	-0.001	39.541	-0.042	-0.042	0.000	0.000	0.000	0.000
49	A	51	LEU	0	-0.038	-0.010	35.698	0.069	0.069	0.000	0.000	0.000	0.000
50	A	52	ASN	0	0.084	0.037	39.560	0.028	0.028	0.000	0.000	0.000	0.000
51	A	53	LEU	0	-0.021	-0.023	35.621	-0.016	-0.016	0.000	0.000	0.000	0.000
52	A	54	ASP	-1	-0.804	-0.892	39.642	-7.496	-7.496	0.000	0.000	0.000	0.000
53	A	55	ALA	0	-0.062	-0.022	42.406	0.185	0.185	0.000	0.000	0.000	0.000
54	A	56	LYS	1	0.961	0.969	42.768	6.467	6.467	0.000	0.000	0.000	0.000
55	A	57	VAL	0	0.003	0.001	41.157	0.080	0.080	0.000	0.000	0.000	0.000
56	A	58	THR	0	-0.012	-0.002	44.125	-0.015	-0.015	0.000	0.000	0.000	0.000
57	A	59	ILE	0	-0.024	0.000	41.294	-0.105	-0.105	0.000	0.000	0.000	0.000
58	A	60	GLN	0	0.008	-0.004	43.678	0.278	0.278	0.000	0.000	0.000	0.000
59	A	61	LYS	1	0.982	0.987	43.864	6.749	6.749	0.000	0.000	0.000	0.000
60	A	62	ALA	0	0.027	0.010	42.532	-0.095	-0.095	0.000	0.000	0.000	0.000
61	A	63	TYR	0	-0.067	-0.063	39.429	-0.152	-0.152	0.000	0.000	0.000	0.000
62	A	64	SER	0	0.015	0.008	39.133	-0.146	-0.146	0.000	0.000	0.000	0.000
63	A	65	ASP	-1	-0.808	-0.924	40.464	-7.292	-7.292	0.000	0.000	0.000	0.000
64	A	66	TYR	0	-0.093	-0.085	32.365	-0.008	-0.008	0.000	0.000	0.000	0.000
65	A	67	VAL	0	-0.011	-0.006	34.922	-0.194	-0.194	0.000	0.000	0.000	0.000
66	A	68	VAL	0	0.028	0.017	36.137	-0.181	-0.181	0.000	0.000	0.000	0.000
67	A	69	ALA	0	-0.007	0.003	38.188	-0.069	-0.069	0.000	0.000	0.000	0.000
68	A	70	ASN	0	-0.081	-0.040	33.279	-0.211	-0.211	0.000	0.000	0.000	0.000
69	A	71	ASN	0	-0.012	0.010	33.002	-0.207	-0.207	0.000	0.000	0.000	0.000
70	A	72	ALA	0	-0.018	-0.011	31.271	-0.369	-0.369	0.000	0.000	0.000	0.000
71	A	73	SER	0	-0.033	-0.015	29.135	0.192	0.192	0.000	0.000	0.000	0.000
72	A	74	GLN	0	0.007	-0.010	31.168	0.157	0.157	0.000	0.000	0.000	0.000
73	A	75	ALA	0	-0.037	-0.024	33.813	-0.121	-0.121	0.000	0.000	0.000	0.000
74	A	76	HIS	0	0.041	0.023	35.396	0.287	0.287	0.000	0.000	0.000	0.000
75	A	77	LEU	0	-0.034	-0.012	37.404	0.222	0.222	0.000	0.000	0.000	0.000
76	A	78	ILE	0	0.052	0.028	40.620	0.064	0.064	0.000	0.000	0.000	0.000
77	A	79	VAL	0	0.009	-0.002	44.317	0.054	0.054	0.000	0.000	0.000	0.000
78	A	80	GLY	0	-0.054	-0.023	46.210	0.154	0.154	0.000	0.000	0.000	0.000
79	A	81	ASP	-1	-0.766	-0.864	45.248	-6.768	-6.768	0.000	0.000	0.000	0.000
80	A	82	LYS	1	0.800	0.916	46.147	6.371	6.371	0.000	0.000	0.000	0.000
81	A	83	VAL	0	0.018	-0.006	39.988	0.008	0.008	0.000	0.000	0.000	0.000
82	A	84	THR	0	0.020	0.011	40.841	-0.065	-0.065	0.000	0.000	0.000	0.000
83	A	85	VAL	0	0.057	0.024	36.802	-0.190	-0.190	0.000	0.000	0.000	0.000
84	A	86	ARG	1	0.919	0.949	36.266	7.763	7.763	0.000	0.000	0.000	0.000
85	A	87	GLN	0	0.002	-0.005	35.687	-0.225	-0.225	0.000	0.000	0.000	0.000
86	A	88	LEU	0	0.028	0.014	36.066	-0.213	-0.213	0.000	0.000	0.000	0.000
87	A	89	LEU	0	0.003	0.002	31.350	-0.310	-0.310	0.000	0.000	0.000	0.000
88	A	90	TYR	0	-0.008	-0.004	31.179	-0.317	-0.317	0.000	0.000	0.000	0.000
89	A	91	GLY	0	0.046	0.022	31.708	-0.228	-0.228	0.000	0.000	0.000	0.000
90	A	92	LEU	0	-0.044	-0.016	28.952	-0.210	-0.210	0.000	0.000	0.000	0.000
91	A	93	MET	0	-0.060	-0.044	24.454	-0.387	-0.387	0.000	0.000	0.000	0.000
92	A	94	LEU	0	-0.028	0.000	26.740	-0.389	-0.389	0.000	0.000	0.000	0.000
93	A	95	PRO	0	0.021	0.022	27.947	-0.382	-0.382	0.000	0.000	0.000	0.000
94	A	96	SER	0	0.018	0.023	26.802	-0.209	-0.209	0.000	0.000	0.000	0.000
95	A	97	GLY	0	0.068	0.022	28.687	0.089	0.089	0.000	0.000	0.000	0.000
96	A	98	CYS	0	-0.055	0.000	30.325	-0.237	-0.237	0.000	0.000	0.000	0.000
97	A	99	ASP	-1	-0.731	-0.854	32.384	-8.815	-8.815	0.000	0.000	0.000	0.000
98	A	100	ALA	0	-0.010	-0.015	33.611	0.200	0.200	0.000	0.000	0.000	0.000
99	A	101	ALA	0	-0.031	-0.015	31.264	0.057	0.057	0.000	0.000	0.000	0.000
100	A	102	TYR	0	0.007	0.012	33.119	0.171	0.171	0.000	0.000	0.000	0.000
101	A	103	ALA	0	0.006	-0.002	35.984	0.172	0.172	0.000	0.000	0.000	0.000
102	A	104	LEU	0	-0.041	-0.027	33.078	0.160	0.160	0.000	0.000	0.000	0.000
103	A	105	ALA	0	0.030	0.016	34.198	0.091	0.091	0.000	0.000	0.000	0.000
104	A	106	ASP	-1	-0.773	-0.863	35.966	-7.407	-7.407	0.000	0.000	0.000	0.000
105	A	107	LYS	1	0.903	0.962	39.160	7.638	7.638	0.000	0.000	0.000	0.000
106	A	108	TYR	0	0.005	-0.021	36.576	0.171	0.171	0.000	0.000	0.000	0.000
107	A	109	GLY	0	-0.020	0.018	37.818	-0.091	-0.091	0.000	0.000	0.000	0.000
108	A	110	SER	0	-0.017	-0.020	38.561	0.259	0.259	0.000	0.000	0.000	0.000
109	A	111	GLY	0	0.068	0.003	41.497	-0.088	-0.088	0.000	0.000	0.000	0.000
110	A	112	SER	0	0.043	0.020	44.042	0.071	0.071	0.000	0.000	0.000	0.000
111	A	113	THR	0	0.036	0.028	45.016	0.032	0.032	0.000	0.000	0.000	0.000
112	A	114	ARG	1	0.953	0.980	41.146	7.170	7.170	0.000	0.000	0.000	0.000
113	A	115	ALA	0	0.021	0.011	40.724	-0.201	-0.201	0.000	0.000	0.000	0.000
114	A	116	ALA	0	0.003	0.005	40.032	-0.200	-0.200	0.000	0.000	0.000	0.000
115	A	117	ARG	1	0.794	0.902	40.031	7.159	7.159	0.000	0.000	0.000	0.000
116	A	118	VAL	0	0.048	0.022	35.322	-0.229	-0.229	0.000	0.000	0.000	0.000
117	A	119	LYS	1	0.992	1.003	35.398	8.037	8.037	0.000	0.000	0.000	0.000
118	A	120	SER	0	-0.012	0.011	35.346	-0.217	-0.217	0.000	0.000	0.000	0.000
119	A	121	PHE	0	-0.007	-0.023	30.940	-0.185	-0.185	0.000	0.000	0.000	0.000
120	A	122	ILE	0	0.038	0.017	29.925	-0.256	-0.256	0.000	0.000	0.000	0.000
121	A	123	GLY	0	0.018	0.020	30.578	-0.330	-0.330	0.000	0.000	0.000	0.000
122	A	124	LYS	1	0.901	0.957	31.524	8.407	8.407	0.000	0.000	0.000	0.000
123	A	125	MET	0	-0.055	-0.002	26.831	-0.116	-0.116	0.000	0.000	0.000	0.000
124	A	126	ASN	0	0.053	0.021	26.867	-0.876	-0.876	0.000	0.000	0.000	0.000
125	A	127	THR	0	-0.002	0.009	27.428	-0.189	-0.189	0.000	0.000	0.000	0.000
126	A	128	ALA	0	-0.043	-0.030	27.092	-0.123	-0.123	0.000	0.000	0.000	0.000
127	A	129	ALA	0	-0.006	-0.011	23.146	-0.337	-0.337	0.000	0.000	0.000	0.000
128	A	130	THR	0	0.048	0.024	23.726	-0.432	-0.432	0.000	0.000	0.000	0.000
129	A	131	ASN	0	-0.014	-0.011	25.883	-0.082	-0.082	0.000	0.000	0.000	0.000
130	A	132	LEU	0	-0.114	-0.047	21.630	-0.019	-0.019	0.000	0.000	0.000	0.000
131	A	133	GLY	0	0.007	0.013	21.843	-0.578	-0.578	0.000	0.000	0.000	0.000
132	A	134	LEU	0	-0.119	-0.052	18.157	-0.710	-0.710	0.000	0.000	0.000	0.000
133	A	135	HIS	0	0.077	0.037	19.194	0.632	0.632	0.000	0.000	0.000	0.000
134	A	136	ASN	0	-0.064	-0.022	15.273	0.949	0.949	0.000	0.000	0.000	0.000
135	A	137	THR	0	0.009	-0.030	18.428	-0.749	-0.749	0.000	0.000	0.000	0.000
136	A	138	HIS	0	-0.058	-0.024	20.650	0.664	0.664	0.000	0.000	0.000	0.000
137	A	139	PHE	0	-0.032	-0.028	22.641	-0.441	-0.441	0.000	0.000	0.000	0.000
138	A	140	ASP	-1	-0.865	-0.939	26.283	-9.945	-9.945	0.000	0.000	0.000	0.000
139	A	141	SER	0	0.015	0.024	27.473	0.256	0.256	0.000	0.000	0.000	0.000
140	A	142	PHE	0	0.064	0.009	28.730	-0.257	-0.257	0.000	0.000	0.000	0.000
141	A	143	ASP	-1	-0.790	-0.891	28.084	-10.490	-10.490	0.000	0.000	0.000	0.000
142	A	144	GLY	0	-0.032	-0.017	25.197	-0.356	-0.356	0.000	0.000	0.000	0.000
143	A	145	ILE	0	-0.068	-0.031	25.975	-0.365	-0.365	0.000	0.000	0.000	0.000
144	A	146	GLY	0	0.023	0.011	27.771	0.261	0.261	0.000	0.000	0.000	0.000
145	A	147	ASN	0	0.059	0.027	27.881	-0.264	-0.264	0.000	0.000	0.000	0.000
146	A	148	GLY	0	0.039	0.023	25.032	-0.445	-0.445	0.000	0.000	0.000	0.000
147	A	149	ALA	0	0.005	0.004	24.646	-0.467	-0.467	0.000	0.000	0.000	0.000
148	A	150	ASN	0	0.032	0.042	23.445	0.424	0.424	0.000	0.000	0.000	0.000
149	A	151	TYR	0	-0.052	-0.031	19.509	-0.661	-0.661	0.000	0.000	0.000	0.000
150	A	152	SER	0	0.036	-0.003	17.744	0.047	0.047	0.000	0.000	0.000	0.000
151	A	153	THR	0	0.022	0.024	12.686	-0.543	-0.543	0.000	0.000	0.000	0.000
152	A	154	PRO	0	-0.030	-0.007	9.603	0.709	0.709	0.000	0.000	0.000	0.000
153	A	155	ARG	1	0.868	0.926	9.173	28.064	28.064	0.000	0.000	0.000	0.000
154	A	156	ASP	-1	-0.759	-0.873	12.113	-17.150	-17.150	0.000	0.000	0.000	0.000
155	A	157	LEU	0	0.017	0.000	15.337	1.047	1.047	0.000	0.000	0.000	0.000
156	A	158	THR	0	-0.022	-0.011	12.709	0.595	0.595	0.000	0.000	0.000	0.000
157	A	159	LYS	1	0.950	0.978	14.112	21.209	21.209	0.000	0.000	0.000	0.000
158	A	160	ILE	0	0.016	0.017	17.433	1.074	1.074	0.000	0.000	0.000	0.000
159	A	161	ALA	0	-0.008	-0.007	17.761	0.879	0.879	0.000	0.000	0.000	0.000
160	A	162	SER	0	-0.037	-0.024	17.734	0.938	0.938	0.000	0.000	0.000	0.000
161	A	163	SER	0	-0.005	0.010	19.657	0.920	0.920	0.000	0.000	0.000	0.000
162	A	164	ALA	0	0.027	0.004	22.781	0.627	0.627	0.000	0.000	0.000	0.000
163	A	165	MET	0	-0.020	-0.001	20.618	0.774	0.774	0.000	0.000	0.000	0.000
164	A	166	LYS	1	0.978	1.000	23.747	13.035	13.035	0.000	0.000	0.000	0.000
165	A	167	ASN	0	0.041	0.022	26.050	0.505	0.505	0.000	0.000	0.000	0.000
166	A	168	SER	0	0.048	0.007	28.138	-0.305	-0.305	0.000	0.000	0.000	0.000
167	A	169	THR	0	0.048	0.028	30.251	-0.023	-0.023	0.000	0.000	0.000	0.000
168	A	170	PHE	0	0.043	0.018	22.940	-0.079	-0.079	0.000	0.000	0.000	0.000
169	A	171	ARG	1	0.885	0.931	24.879	11.171	11.171	0.000	0.000	0.000	0.000
170	A	172	THR	0	-0.054	-0.021	26.718	-0.140	-0.140	0.000	0.000	0.000	0.000
171	A	173	VAL	0	-0.008	0.011	28.408	0.032	0.032	0.000	0.000	0.000	0.000
172	A	174	VAL	0	-0.010	-0.009	23.448	-0.043	-0.043	0.000	0.000	0.000	0.000
173	A	175	LYS	1	0.952	0.993	24.646	10.804	10.804	0.000	0.000	0.000	0.000
174	A	176	THR	0	-0.071	-0.032	25.968	0.303	0.303	0.000	0.000	0.000	0.000
175	A	177	LYS	1	0.994	0.986	26.548	10.830	10.830	0.000	0.000	0.000	0.000
176	A	178	ALA	0	0.008	-0.002	29.106	-0.039	-0.039	0.000	0.000	0.000	0.000
177	A	179	TYR	0	-0.002	0.000	32.611	0.118	0.118	0.000	0.000	0.000	0.000
178	A	180	THR	0	0.057	0.054	35.264	-0.046	-0.046	0.000	0.000	0.000	0.000
179	A	181	ALA	0	-0.007	0.009	38.793	0.121	0.121	0.000	0.000	0.000	0.000
180	A	182	LYS	1	0.978	0.994	40.366	7.274	7.274	0.000	0.000	0.000	0.000
181	A	183	THR	0	-0.023	-0.016	42.735	0.008	0.008	0.000	0.000	0.000	0.000
182	A	184	VAL	0	0.013	0.021	45.232	0.127	0.127	0.000	0.000	0.000	0.000
183	A	185	THR	0	0.060	0.011	48.687	-0.039	-0.039	0.000	0.000	0.000	0.000
184	A	186	LYS	1	0.928	0.945	50.667	6.178	6.178	0.000	0.000	0.000	0.000
185	A	187	THR	0	0.045	0.031	53.432	0.037	0.037	0.000	0.000	0.000	0.000
186	A	188	GLY	0	0.024	0.018	53.507	0.085	0.085	0.000	0.000	0.000	0.000
187	A	189	SER	0	0.011	0.034	53.026	-0.076	-0.076	0.000	0.000	0.000	0.000
188	A	190	ILE	0	0.026	0.001	47.738	-0.125	-0.125	0.000	0.000	0.000	0.000
189	A	191	ARG	1	0.854	0.908	45.463	6.834	6.834	0.000	0.000	0.000	0.000
190	A	192	THR	0	-0.011	-0.014	43.781	-0.157	-0.157	0.000	0.000	0.000	0.000
191	A	193	MET	0	-0.057	-0.018	39.481	0.052	0.052	0.000	0.000	0.000	0.000
192	A	194	ASP	-1	-0.839	-0.911	39.500	-7.676	-7.676	0.000	0.000	0.000	0.000
193	A	195	THR	0	-0.095	-0.079	35.375	-0.124	-0.124	0.000	0.000	0.000	0.000
194	A	196	TRP	0	-0.016	-0.008	33.071	-0.222	-0.222	0.000	0.000	0.000	0.000
195	A	197	LYS	1	0.971	0.967	30.169	9.531	9.531	0.000	0.000	0.000	0.000
196	A	198	ASN	0	-0.013	-0.014	25.160	-0.464	-0.464	0.000	0.000	0.000	0.000
197	A	199	THR	0	-0.007	0.022	24.755	-0.360	-0.360	0.000	0.000	0.000	0.000
198	A	200	ASN	0	-0.036	-0.022	19.785	-0.827	-0.827	0.000	0.000	0.000	0.000
199	A	201	GLY	0	0.087	0.046	21.709	0.303	0.303	0.000	0.000	0.000	0.000
200	A	202	LEU	0	0.030	0.014	15.547	0.170	0.170	0.000	0.000	0.000	0.000
201	A	203	LEU	0	-0.094	-0.034	19.552	0.209	0.209	0.000	0.000	0.000	0.000
202	A	204	SER	0	-0.130	-0.063	22.611	0.550	0.550	0.000	0.000	0.000	0.000
203	A	205	SER	0	0.015	0.014	19.065	0.057	0.057	0.000	0.000	0.000	0.000
204	A	206	TYR	0	-0.011	-0.022	12.180	-0.170	-0.170	0.000	0.000	0.000	0.000
205	A	207	SER	0	0.047	0.018	18.156	0.350	0.350	0.000	0.000	0.000	0.000
206	A	208	GLY	0	0.084	0.035	18.016	-0.725	-0.725	0.000	0.000	0.000	0.000
207	A	209	ALA	0	-0.028	-0.007	18.555	-0.301	-0.301	0.000	0.000	0.000	0.000
208	A	210	ILE	0	-0.089	-0.042	19.579	0.783	0.783	0.000	0.000	0.000	0.000
209	A	211	GLY	0	0.041	0.020	20.235	0.583	0.583	0.000	0.000	0.000	0.000
210	A	212	VAL	0	-0.037	-0.026	18.784	-0.519	-0.519	0.000	0.000	0.000	0.000
211	A	213	LYS	1	0.834	0.900	19.595	13.639	13.639	0.000	0.000	0.000	0.000
212	A	214	THR	0	0.002	0.005	19.474	-0.834	-0.834	0.000	0.000	0.000	0.000
213	A	215	GLY	0	0.009	-0.004	20.140	0.594	0.594	0.000	0.000	0.000	0.000
214	A	216	ALA	0	-0.016	-0.028	20.230	-0.661	-0.661	0.000	0.000	0.000	0.000
215	A	217	GLY	0	0.033	0.040	21.935	0.669	0.669	0.000	0.000	0.000	0.000
216	A	218	PRO	0	0.036	0.029	22.640	-0.742	-0.742	0.000	0.000	0.000	0.000
217	A	219	GLU	-1	-0.838	-0.928	22.685	-13.145	-13.145	0.000	0.000	0.000	0.000
218	A	220	ALA	0	-0.075	-0.041	19.346	-0.705	-0.705	0.000	0.000	0.000	0.000
219	A	221	LYS	1	0.948	0.989	17.755	13.935	13.935	0.000	0.000	0.000	0.000
220	A	222	TYR	0	-0.016	0.003	17.265	0.427	0.427	0.000	0.000	0.000	0.000
221	A	223	CYS	0	-0.061	0.001	15.748	-1.547	-1.547	0.000	0.000	0.000	0.000
222	A	224	LEU	0	-0.002	-0.022	15.275	1.235	1.235	0.000	0.000	0.000	0.000
223	A	225	VAL	0	0.021	0.033	14.627	-1.403	-1.403	0.000	0.000	0.000	0.000
224	A	226	PHE	0	0.020	-0.003	9.689	1.290	1.290	0.000	0.000	0.000	0.000
225	A	227	ALA	0	0.040	0.001	15.181	-0.687	-0.687	0.000	0.000	0.000	0.000
226	A	228	ALA	0	0.036	0.025	15.409	0.808	0.808	0.000	0.000	0.000	0.000
227	A	229	THR	0	-0.019	0.001	16.758	-0.702	-0.702	0.000	0.000	0.000	0.000
228	A	230	ARG	1	0.882	0.943	14.084	17.346	17.346	0.000	0.000	0.000	0.000
229	A	231	GLY	0	0.044	0.030	17.520	-0.410	-0.410	0.000	0.000	0.000	0.000
230	A	232	GLY	0	0.017	0.016	19.424	-0.090	-0.090	0.000	0.000	0.000	0.000
231	A	233	LYS	1	0.980	1.004	13.430	18.172	18.172	0.000	0.000	0.000	0.000
232	A	234	THR	0	-0.013	-0.024	17.257	0.224	0.224	0.000	0.000	0.000	0.000
233	A	235	VAL	0	-0.028	0.005	10.832	-0.538	-0.538	0.000	0.000	0.000	0.000
234	A	236	ILE	0	-0.029	-0.025	13.308	1.012	1.012	0.000	0.000	0.000	0.000
235	A	237	GLY	0	0.039	-0.003	11.019	-1.761	-1.761	0.000	0.000	0.000	0.000
236	A	238	THR	0	-0.046	-0.012	10.882	2.773	2.773	0.000	0.000	0.000	0.000
237	A	239	VAL	0	-0.024	0.002	9.262	-3.018	-3.018	0.000	0.000	0.000	0.000
238	A	240	LEU	0	-0.004	-0.037	11.542	2.209	2.209	0.000	0.000	0.000	0.000
239	A	241	ALA	0	0.038	-0.004	12.546	-1.488	-1.488	0.000	0.000	0.000	0.000
240	A	242	SER	0	0.010	-0.005	12.901	-0.381	-0.381	0.000	0.000	0.000	0.000
241	A	243	THR	0	0.039	-0.008	14.065	1.034	1.034	0.000	0.000	0.000	0.000
242	A	244	SER	0	0.039	0.018	16.769	1.131	1.131	0.000	0.000	0.000	0.000
243	A	245	ILE	0	0.033	0.016	17.662	-0.887	-0.887	0.000	0.000	0.000	0.000
244	A	246	PRO	0	0.084	0.029	18.312	-0.652	-0.652	0.000	0.000	0.000	0.000
245	A	247	ALA	0	0.025	0.021	14.600	-0.654	-0.654	0.000	0.000	0.000	0.000
246	A	248	ARG	1	0.956	0.983	13.683	14.090	14.090	0.000	0.000	0.000	0.000
247	A	249	GLU	-1	-0.859	-0.929	13.969	-16.212	-16.212	0.000	0.000	0.000	0.000
248	A	250	SER	0	-0.024	0.001	13.087	-0.747	-0.747	0.000	0.000	0.000	0.000
249	A	251	ASP	-1	-0.758	-0.885	9.740	-28.100	-28.100	0.000	0.000	0.000	0.000
250	A	252	ALA	0	-0.003	-0.006	9.173	-2.442	-2.442	0.000	0.000	0.000	0.000
251	A	253	THR	0	-0.015	-0.011	10.972	-0.253	-0.253	0.000	0.000	0.000	0.000
252	A	254	LYS	1	0.886	0.932	6.974	28.026	28.026	0.000	0.000	0.000	0.000
253	A	255	ILE	0	-0.007	0.005	5.863	-1.521	-1.521	0.000	0.000	0.000	0.000
254	A	256	MET	0	-0.016	0.000	7.337	0.035	0.035	0.000	0.000	0.000	0.000
255	A	257	ASN	0	0.040	0.026	8.757	1.549	1.549	0.000	0.000	0.000	0.000
256	A	258	TYR	0	0.018	0.008	2.653	-3.847	-0.327	4.207	-3.055	-4.673	-0.022
257	A	259	GLY	0	0.009	-0.009	5.886	0.459	0.459	0.000	0.000	0.000	0.000
258	A	260	PHE	0	-0.081	-0.069	8.094	1.312	1.312	0.000	0.000	0.000	0.000
259	A	261	ALA	0	-0.020	0.001	7.558	1.280	1.280	0.000	0.000	0.000	0.000
260	A	262	LEU	0	-0.043	0.011	5.481	0.750	0.750	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:3:LYS)