FMO DATABASE

FMODB ID: N945Q

Calculation Name: 2ZV6-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2ZV6

Chain ID: A

ChEMBL ID:

UniProt ID: P29508

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	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	350
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-6097727.926436
FMO2-HF: Nuclear repulsion	5955519.889406
FMO2-HF: Total energy	-142208.037031
FMO2-MP2: Total energy	-142625.639144

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:ASN)

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

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.
-28.519	-17.568	10.365	-7.756	-13.555	0.022

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.048 / q_NPA : 0.013

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	-0.005	0.004	2.536	-4.697	-0.094	3.132	-2.818	-4.917	0.018
4	A	5	SER	0	0.003	0.007	2.322	-0.856	0.659	2.328	-1.470	-2.374	-0.001
5	A	6	GLU	-1	-0.840	-0.922	3.711	-1.594	-0.944	0.008	-0.200	-0.457	0.000
6	A	7	ALA	0	0.005	0.017	5.901	0.742	0.742	0.000	0.000	0.000	0.000
7	A	8	ASN	0	-0.033	-0.036	6.343	0.485	0.485	0.000	0.000	0.000	0.000
8	A	9	THR	0	-0.059	-0.037	6.831	0.188	0.188	0.000	0.000	0.000	0.000
9	A	10	LYS	1	0.862	0.908	9.396	1.476	1.476	0.000	0.000	0.000	0.000
10	A	11	PHE	0	0.064	0.048	11.642	0.124	0.124	0.000	0.000	0.000	0.000
11	A	12	MET	0	0.011	0.020	11.798	0.095	0.095	0.000	0.000	0.000	0.000
12	A	13	PHE	0	0.008	0.012	12.810	0.049	0.049	0.000	0.000	0.000	0.000
13	A	14	ASP	-1	-0.848	-0.888	15.940	-0.142	-0.142	0.000	0.000	0.000	0.000
14	A	15	LEU	0	-0.052	-0.054	16.082	0.042	0.042	0.000	0.000	0.000	0.000
15	A	16	PHE	0	0.003	0.000	17.728	0.026	0.026	0.000	0.000	0.000	0.000
16	A	17	GLN	0	-0.022	-0.036	19.086	0.033	0.033	0.000	0.000	0.000	0.000
17	A	18	GLN	0	-0.005	0.010	21.601	0.035	0.035	0.000	0.000	0.000	0.000
18	A	19	PHE	0	0.027	0.006	19.354	0.021	0.021	0.000	0.000	0.000	0.000
19	A	20	ARG	1	0.755	0.870	22.794	0.301	0.301	0.000	0.000	0.000	0.000
20	A	21	LYS	1	0.880	0.944	25.486	0.108	0.108	0.000	0.000	0.000	0.000
21	A	22	SER	0	-0.048	-0.009	27.537	0.020	0.020	0.000	0.000	0.000	0.000
22	A	23	LYN	0	-0.023	-0.016	26.608	0.006	0.006	0.000	0.000	0.000	0.000
23	A	24	GLU	-1	-0.911	-0.950	27.720	-0.172	-0.172	0.000	0.000	0.000	0.000
24	A	25	ASN	0	-0.053	-0.033	29.032	-0.004	-0.004	0.000	0.000	0.000	0.000
25	A	26	ASN	0	0.066	0.037	26.271	-0.034	-0.034	0.000	0.000	0.000	0.000
26	A	27	ILE	0	0.017	0.016	21.892	0.012	0.012	0.000	0.000	0.000	0.000
27	A	28	PHE	0	0.004	-0.002	18.508	-0.052	-0.052	0.000	0.000	0.000	0.000
28	A	29	TYR	0	0.028	-0.006	15.549	0.049	0.049	0.000	0.000	0.000	0.000
29	A	30	SER	0	-0.013	-0.028	14.139	-0.063	-0.063	0.000	0.000	0.000	0.000
30	A	31	PRO	0	-0.012	0.013	11.417	0.111	0.111	0.000	0.000	0.000	0.000
31	A	32	ILE	0	0.028	0.047	6.995	0.187	0.187	0.000	0.000	0.000	0.000
32	A	33	SER	0	-0.003	-0.023	10.809	0.229	0.229	0.000	0.000	0.000	0.000
33	A	34	ILE	0	0.029	0.026	13.860	0.159	0.159	0.000	0.000	0.000	0.000
34	A	35	THR	0	-0.010	-0.036	9.580	0.145	0.145	0.000	0.000	0.000	0.000
35	A	36	SER	0	-0.052	-0.031	10.720	0.229	0.229	0.000	0.000	0.000	0.000
36	A	37	ALA	0	0.001	0.007	12.065	0.103	0.103	0.000	0.000	0.000	0.000
37	A	38	LEU	0	0.014	-0.009	14.792	0.026	0.026	0.000	0.000	0.000	0.000
38	A	39	GLY	0	0.017	0.023	12.225	0.065	0.065	0.000	0.000	0.000	0.000
39	A	40	MET	0	-0.019	-0.009	13.220	0.054	0.054	0.000	0.000	0.000	0.000
40	A	41	VAL	0	0.016	0.008	15.861	-0.024	-0.024	0.000	0.000	0.000	0.000
41	A	42	LEU	0	-0.063	-0.035	13.035	0.021	0.021	0.000	0.000	0.000	0.000
42	A	43	LEU	0	-0.047	-0.018	14.739	0.014	0.014	0.000	0.000	0.000	0.000
43	A	44	GLY	0	0.004	0.013	17.071	-0.027	-0.027	0.000	0.000	0.000	0.000
44	A	45	ALA	0	-0.016	-0.002	19.528	-0.084	-0.084	0.000	0.000	0.000	0.000
45	A	46	LYS	1	0.840	0.903	20.205	-0.440	-0.440	0.000	0.000	0.000	0.000
46	A	47	ASP	-1	-0.764	-0.882	22.379	0.413	0.413	0.000	0.000	0.000	0.000
47	A	48	ASN	0	0.020	-0.001	22.086	0.032	0.032	0.000	0.000	0.000	0.000
48	A	49	THR	0	0.030	0.030	22.563	-0.010	-0.010	0.000	0.000	0.000	0.000
49	A	50	ALA	0	-0.010	-0.010	18.407	0.018	0.018	0.000	0.000	0.000	0.000
50	A	51	GLN	0	-0.056	-0.036	17.922	0.061	0.061	0.000	0.000	0.000	0.000
51	A	52	GLN	0	0.024	0.033	18.577	0.001	0.001	0.000	0.000	0.000	0.000
52	A	53	ILE	0	0.059	0.010	15.227	-0.011	-0.011	0.000	0.000	0.000	0.000
53	A	54	LYS	1	0.940	0.983	13.951	-1.176	-1.176	0.000	0.000	0.000	0.000
54	A	55	LYS	1	0.908	0.980	14.026	-0.136	-0.136	0.000	0.000	0.000	0.000
55	A	56	VAL	0	-0.053	-0.028	16.062	-0.078	-0.078	0.000	0.000	0.000	0.000
56	A	57	LEU	0	-0.037	-0.027	11.732	-0.107	-0.107	0.000	0.000	0.000	0.000
57	A	58	HIS	0	-0.099	-0.047	11.397	0.048	0.048	0.000	0.000	0.000	0.000
58	A	59	PHE	0	-0.054	-0.041	8.694	0.200	0.200	0.000	0.000	0.000	0.000
59	A	80	ASN	0	0.002	-0.002	7.884	-0.087	-0.087	0.000	0.000	0.000	0.000
60	A	81	VAL	0	0.058	0.012	6.331	-0.470	-0.470	0.000	0.000	0.000	0.000
61	A	82	HIS	0	0.106	0.082	6.722	0.940	0.940	0.000	0.000	0.000	0.000
62	A	83	HIS	0	0.024	0.022	7.593	0.149	0.149	0.000	0.000	0.000	0.000
63	A	84	GLN	0	-0.008	-0.036	2.627	-8.639	-6.185	0.739	-1.271	-1.921	0.014
64	A	85	PHE	0	0.073	0.042	4.848	-1.608	-1.543	-0.001	-0.002	-0.061	0.000
65	A	86	GLN	0	0.013	0.041	6.934	-0.874	-0.874	0.000	0.000	0.000	0.000
66	A	87	LYS	1	0.824	0.902	4.672	-4.288	-4.218	-0.001	-0.002	-0.067	0.000
67	A	88	LEU	0	-0.003	-0.011	2.015	-1.418	-1.517	1.998	-0.601	-1.298	-0.008
68	A	89	LEU	0	0.010	0.023	5.851	-0.140	-0.140	0.000	0.000	0.000	0.000
69	A	90	THR	0	-0.015	-0.018	9.363	-0.146	-0.146	0.000	0.000	0.000	0.000
70	A	91	GLU	-1	-0.836	-0.897	8.593	-0.865	-0.865	0.000	0.000	0.000	0.000
71	A	92	PHE	0	-0.015	-0.016	7.837	0.005	0.005	0.000	0.000	0.000	0.000
72	A	93	ASN	0	0.000	0.001	12.282	-0.024	-0.024	0.000	0.000	0.000	0.000
73	A	94	LYS	1	0.786	0.901	12.687	0.453	0.453	0.000	0.000	0.000	0.000
74	A	95	SER	0	-0.019	-0.014	15.540	-0.060	-0.060	0.000	0.000	0.000	0.000
75	A	96	THR	0	-0.004	-0.011	16.811	0.005	0.005	0.000	0.000	0.000	0.000
76	A	97	ASP	-1	-0.774	-0.883	19.711	-0.232	-0.232	0.000	0.000	0.000	0.000
77	A	98	ALA	0	-0.032	0.006	18.141	-0.004	-0.004	0.000	0.000	0.000	0.000
78	A	99	TYR	0	-0.025	-0.038	14.284	-0.065	-0.065	0.000	0.000	0.000	0.000
79	A	100	GLU	-1	-0.817	-0.909	19.927	-0.107	-0.107	0.000	0.000	0.000	0.000
80	A	101	LEU	0	-0.005	-0.011	14.288	-0.025	-0.025	0.000	0.000	0.000	0.000
81	A	102	LYS	1	0.822	0.925	18.886	0.109	0.109	0.000	0.000	0.000	0.000
82	A	103	ILE	0	0.020	0.001	13.942	-0.010	-0.010	0.000	0.000	0.000	0.000
83	A	104	ALA	0	0.037	0.035	18.181	0.047	0.047	0.000	0.000	0.000	0.000
84	A	105	ASN	0	0.030	0.011	16.604	-0.031	-0.031	0.000	0.000	0.000	0.000
85	A	106	LYS	1	0.849	0.967	19.369	-0.108	-0.108	0.000	0.000	0.000	0.000
86	A	107	LEU	0	0.008	0.007	21.786	-0.017	-0.017	0.000	0.000	0.000	0.000
87	A	108	PHE	0	0.076	0.029	23.683	-0.004	-0.004	0.000	0.000	0.000	0.000
88	A	109	GLY	0	0.018	0.001	27.431	0.003	0.003	0.000	0.000	0.000	0.000
89	A	110	GLU	-1	-0.695	-0.811	29.648	0.131	0.131	0.000	0.000	0.000	0.000
90	A	111	LYS	1	0.781	0.864	32.896	-0.111	-0.111	0.000	0.000	0.000	0.000
91	A	112	THR	0	-0.094	-0.077	34.376	0.013	0.013	0.000	0.000	0.000	0.000
92	A	113	TYR	0	-0.061	-0.015	31.106	0.001	0.001	0.000	0.000	0.000	0.000
93	A	114	LEU	0	0.013	-0.003	32.235	0.002	0.002	0.000	0.000	0.000	0.000
94	A	115	PHE	0	0.013	-0.026	25.826	0.017	0.017	0.000	0.000	0.000	0.000
95	A	116	LEU	0	0.007	0.007	26.303	-0.009	-0.009	0.000	0.000	0.000	0.000
96	A	117	GLN	0	-0.025	-0.032	25.356	-0.001	-0.001	0.000	0.000	0.000	0.000
97	A	118	GLU	-1	-0.916	-0.955	21.766	0.679	0.679	0.000	0.000	0.000	0.000
98	A	119	TYR	0	0.020	-0.002	19.150	0.023	0.023	0.000	0.000	0.000	0.000
99	A	120	LEU	0	-0.024	-0.028	20.754	0.050	0.050	0.000	0.000	0.000	0.000
100	A	121	ASP	-1	-0.840	-0.905	21.319	0.463	0.463	0.000	0.000	0.000	0.000
101	A	122	ALA	0	-0.027	-0.010	16.869	0.055	0.055	0.000	0.000	0.000	0.000
102	A	123	ILE	0	0.016	0.010	16.168	0.110	0.110	0.000	0.000	0.000	0.000
103	A	124	LYS	1	0.921	0.997	16.554	-0.341	-0.341	0.000	0.000	0.000	0.000
104	A	125	LYS	1	0.892	0.966	14.663	-1.064	-1.064	0.000	0.000	0.000	0.000
105	A	126	PHE	0	-0.055	-0.061	11.421	0.052	0.052	0.000	0.000	0.000	0.000
106	A	127	TYR	0	0.021	-0.036	11.051	0.177	0.177	0.000	0.000	0.000	0.000
107	A	128	GLN	0	-0.050	-0.020	12.139	-0.205	-0.205	0.000	0.000	0.000	0.000
108	A	129	THR	0	-0.057	-0.064	16.546	-0.092	-0.092	0.000	0.000	0.000	0.000
109	A	130	SER	0	-0.035	-0.041	18.954	0.042	0.042	0.000	0.000	0.000	0.000
110	A	131	VAL	0	0.014	0.013	21.921	-0.022	-0.022	0.000	0.000	0.000	0.000
111	A	132	GLU	-1	-0.863	-0.930	24.658	0.143	0.143	0.000	0.000	0.000	0.000
112	A	133	SER	0	-0.035	-0.007	28.056	-0.004	-0.004	0.000	0.000	0.000	0.000
113	A	134	VAL	0	-0.032	-0.024	31.271	-0.013	-0.013	0.000	0.000	0.000	0.000
114	A	135	ASP	-1	-0.817	-0.904	33.618	0.114	0.114	0.000	0.000	0.000	0.000
115	A	136	PHE	0	0.014	-0.001	30.222	-0.011	-0.011	0.000	0.000	0.000	0.000
116	A	137	ALA	0	-0.013	-0.015	36.172	-0.009	-0.009	0.000	0.000	0.000	0.000
117	A	138	ASN	0	-0.032	-0.021	39.356	-0.002	-0.002	0.000	0.000	0.000	0.000
118	A	139	ALA	0	0.029	0.032	39.861	-0.007	-0.007	0.000	0.000	0.000	0.000
119	A	140	PRO	0	0.047	0.050	37.365	0.003	0.003	0.000	0.000	0.000	0.000
120	A	141	GLU	-1	-0.860	-0.941	37.138	0.061	0.061	0.000	0.000	0.000	0.000
121	A	142	GLU	-1	-0.932	-0.985	37.994	0.075	0.075	0.000	0.000	0.000	0.000
122	A	143	SER	0	0.000	-0.016	34.292	0.006	0.006	0.000	0.000	0.000	0.000
123	A	144	ARG	1	0.754	0.865	33.292	-0.021	-0.021	0.000	0.000	0.000	0.000
124	A	145	LYS	1	0.870	0.935	32.834	-0.037	-0.037	0.000	0.000	0.000	0.000
125	A	146	LYS	1	0.912	0.965	32.604	-0.100	-0.100	0.000	0.000	0.000	0.000
126	A	147	ILE	0	0.014	0.008	27.686	0.000	0.000	0.000	0.000	0.000	0.000
127	A	148	ASN	0	-0.049	-0.036	28.827	-0.001	-0.001	0.000	0.000	0.000	0.000
128	A	149	SER	0	0.061	0.034	29.720	-0.004	-0.004	0.000	0.000	0.000	0.000
129	A	150	TRP	0	-0.014	0.010	21.919	-0.004	-0.004	0.000	0.000	0.000	0.000
130	A	151	VAL	0	0.015	-0.016	24.830	-0.003	-0.003	0.000	0.000	0.000	0.000
131	A	152	GLU	-1	-0.842	-0.908	26.184	-0.012	-0.012	0.000	0.000	0.000	0.000
132	A	153	SER	0	-0.037	-0.006	27.645	-0.009	-0.009	0.000	0.000	0.000	0.000
133	A	154	GLN	0	-0.025	-0.008	23.228	0.013	0.013	0.000	0.000	0.000	0.000
134	A	155	THR	0	-0.033	-0.055	22.418	-0.016	-0.016	0.000	0.000	0.000	0.000
135	A	156	ASN	0	-0.036	-0.011	24.554	0.000	0.000	0.000	0.000	0.000	0.000
136	A	157	GLU	-1	-0.844	-0.900	27.294	-0.036	-0.036	0.000	0.000	0.000	0.000
137	A	158	LYS	1	0.781	0.914	26.102	0.133	0.133	0.000	0.000	0.000	0.000
138	A	159	ILE	0	-0.006	-0.006	23.213	-0.003	-0.003	0.000	0.000	0.000	0.000
139	A	160	LYS	1	0.829	0.869	27.383	0.063	0.063	0.000	0.000	0.000	0.000
140	A	161	ASN	0	-0.081	-0.055	30.603	0.002	0.002	0.000	0.000	0.000	0.000
141	A	162	LEU	0	-0.028	0.006	24.965	-0.005	-0.005	0.000	0.000	0.000	0.000
142	A	163	ILE	0	0.044	0.042	28.790	0.001	0.001	0.000	0.000	0.000	0.000
143	A	164	PRO	0	0.053	0.045	31.441	0.000	0.000	0.000	0.000	0.000	0.000
144	A	165	GLU	-1	-0.753	-0.893	34.925	0.035	0.035	0.000	0.000	0.000	0.000
145	A	166	GLY	0	-0.008	0.008	37.816	-0.004	-0.004	0.000	0.000	0.000	0.000
146	A	167	ASN	0	-0.068	-0.030	31.667	0.006	0.006	0.000	0.000	0.000	0.000
147	A	168	ILE	0	0.034	0.021	30.547	0.006	0.006	0.000	0.000	0.000	0.000
148	A	169	GLY	0	0.042	0.023	34.556	-0.007	-0.007	0.000	0.000	0.000	0.000
149	A	170	SER	0	0.039	0.020	36.644	0.006	0.006	0.000	0.000	0.000	0.000
150	A	171	ASN	0	-0.073	-0.033	37.661	0.003	0.003	0.000	0.000	0.000	0.000
151	A	172	THR	0	-0.006	-0.010	31.558	0.002	0.002	0.000	0.000	0.000	0.000
152	A	173	THR	0	-0.016	-0.008	30.775	-0.002	-0.002	0.000	0.000	0.000	0.000
153	A	174	LEU	0	0.002	-0.018	24.632	0.010	0.010	0.000	0.000	0.000	0.000
154	A	175	VAL	0	0.054	0.023	26.754	-0.018	-0.018	0.000	0.000	0.000	0.000
155	A	176	LEU	0	-0.047	-0.003	18.902	0.009	0.009	0.000	0.000	0.000	0.000
156	A	177	VAL	0	0.004	0.007	22.884	-0.034	-0.034	0.000	0.000	0.000	0.000
157	A	178	ASN	0	-0.014	-0.009	16.296	-0.027	-0.027	0.000	0.000	0.000	0.000
158	A	179	ALA	0	0.045	0.033	20.333	-0.039	-0.039	0.000	0.000	0.000	0.000
159	A	180	ILE	0	-0.039	-0.025	15.671	0.009	0.009	0.000	0.000	0.000	0.000
160	A	181	TYR	0	-0.010	-0.026	19.882	-0.020	-0.020	0.000	0.000	0.000	0.000
161	A	182	PHE	0	0.014	0.008	16.496	-0.012	-0.012	0.000	0.000	0.000	0.000
162	A	183	LYS	1	0.883	0.941	20.435	0.201	0.201	0.000	0.000	0.000	0.000
163	A	184	GLY	0	-0.002	0.010	20.400	0.013	0.013	0.000	0.000	0.000	0.000
164	A	185	GLN	0	-0.047	-0.026	21.310	0.019	0.019	0.000	0.000	0.000	0.000
165	A	186	TRP	0	-0.027	-0.020	19.825	-0.039	-0.039	0.000	0.000	0.000	0.000
166	A	187	GLU	-1	-0.888	-0.953	21.006	-0.443	-0.443	0.000	0.000	0.000	0.000
167	A	188	LYS	1	0.873	0.944	22.856	0.451	0.451	0.000	0.000	0.000	0.000
168	A	189	LYS	1	0.859	0.930	26.114	0.198	0.198	0.000	0.000	0.000	0.000
169	A	190	PHE	0	0.087	0.064	25.574	0.003	0.003	0.000	0.000	0.000	0.000
170	A	191	ASN	0	-0.021	-0.018	30.428	0.017	0.017	0.000	0.000	0.000	0.000
171	A	192	LYS	1	0.986	0.988	34.230	0.140	0.140	0.000	0.000	0.000	0.000
172	A	193	GLU	-1	-0.854	-0.909	35.525	-0.133	-0.133	0.000	0.000	0.000	0.000
173	A	194	ASP	-1	-0.854	-0.912	35.380	-0.173	-0.173	0.000	0.000	0.000	0.000
174	A	195	THR	0	-0.020	-0.017	33.834	-0.015	-0.015	0.000	0.000	0.000	0.000
175	A	196	LYS	1	0.768	0.865	36.206	0.153	0.153	0.000	0.000	0.000	0.000
176	A	197	GLU	-1	-0.838	-0.911	37.410	-0.143	-0.143	0.000	0.000	0.000	0.000
177	A	198	GLU	-1	-0.897	-0.939	35.365	-0.184	-0.184	0.000	0.000	0.000	0.000
178	A	199	LYS	1	0.891	0.941	37.813	0.147	0.147	0.000	0.000	0.000	0.000
179	A	200	PHE	0	0.000	-0.005	29.175	-0.008	-0.008	0.000	0.000	0.000	0.000
180	A	201	TRP	0	-0.013	-0.017	34.429	0.015	0.015	0.000	0.000	0.000	0.000
181	A	202	PRO	0	-0.037	-0.006	32.672	-0.012	-0.012	0.000	0.000	0.000	0.000
182	A	203	ASN	0	0.074	0.019	32.972	-0.008	-0.008	0.000	0.000	0.000	0.000
183	A	204	LYS	1	0.886	0.913	35.643	0.190	0.190	0.000	0.000	0.000	0.000
184	A	205	ASN	0	-0.040	-0.014	38.179	0.000	0.000	0.000	0.000	0.000	0.000
185	A	206	THR	0	-0.068	-0.034	38.957	0.010	0.010	0.000	0.000	0.000	0.000
186	A	207	TYR	0	0.008	-0.006	37.670	-0.009	-0.009	0.000	0.000	0.000	0.000
187	A	208	LYS	1	0.862	0.917	35.866	0.144	0.144	0.000	0.000	0.000	0.000
188	A	209	SER	0	0.003	0.014	36.878	-0.010	-0.010	0.000	0.000	0.000	0.000
189	A	210	ILE	0	-0.047	-0.012	32.441	-0.002	-0.002	0.000	0.000	0.000	0.000
190	A	211	GLN	0	-0.004	-0.021	34.612	0.002	0.002	0.000	0.000	0.000	0.000
191	A	212	MET	0	-0.021	0.006	31.579	-0.017	-0.017	0.000	0.000	0.000	0.000
192	A	213	MET	0	-0.042	-0.017	27.069	0.016	0.016	0.000	0.000	0.000	0.000
193	A	214	ARG	1	0.896	0.956	31.013	0.174	0.174	0.000	0.000	0.000	0.000
194	A	215	GLN	0	-0.053	-0.049	27.006	-0.007	-0.007	0.000	0.000	0.000	0.000
195	A	216	TYR	0	0.000	0.010	29.638	-0.020	-0.020	0.000	0.000	0.000	0.000
196	A	217	THR	0	-0.067	-0.050	26.554	0.010	0.010	0.000	0.000	0.000	0.000
197	A	218	SER	0	-0.080	-0.016	25.684	0.007	0.007	0.000	0.000	0.000	0.000
198	A	219	PHE	0	0.053	0.021	22.012	-0.015	-0.015	0.000	0.000	0.000	0.000
199	A	220	HIS	0	0.041	0.022	18.397	-0.007	-0.007	0.000	0.000	0.000	0.000
200	A	221	PHE	0	0.030	0.018	19.830	-0.045	-0.045	0.000	0.000	0.000	0.000
201	A	222	ALA	0	0.082	0.035	19.658	-0.025	-0.025	0.000	0.000	0.000	0.000
202	A	223	SER	0	-0.044	-0.002	21.702	0.007	0.007	0.000	0.000	0.000	0.000
203	A	224	LEU	0	0.019	-0.013	19.535	-0.015	-0.015	0.000	0.000	0.000	0.000
204	A	225	GLU	-1	-0.866	-0.919	23.642	-0.400	-0.400	0.000	0.000	0.000	0.000
205	A	226	ASP	-1	-0.892	-0.942	23.147	-0.407	-0.407	0.000	0.000	0.000	0.000
206	A	227	VAL	0	-0.040	-0.031	22.196	0.031	0.031	0.000	0.000	0.000	0.000
207	A	228	GLN	0	-0.016	0.005	25.145	0.017	0.017	0.000	0.000	0.000	0.000
208	A	229	ALA	0	0.003	0.002	23.520	0.015	0.015	0.000	0.000	0.000	0.000
209	A	230	LYS	1	0.840	0.934	23.809	0.318	0.318	0.000	0.000	0.000	0.000
210	A	231	VAL	0	0.012	-0.005	17.238	-0.009	-0.009	0.000	0.000	0.000	0.000
211	A	232	LEU	0	-0.006	0.012	20.409	0.001	0.001	0.000	0.000	0.000	0.000
212	A	233	GLU	-1	-0.755	-0.879	14.897	-0.967	-0.967	0.000	0.000	0.000	0.000
213	A	234	ILE	0	-0.009	0.005	18.403	0.049	0.049	0.000	0.000	0.000	0.000
214	A	235	PRO	0	-0.005	-0.012	17.445	-0.034	-0.034	0.000	0.000	0.000	0.000
215	A	236	TYR	0	0.007	0.000	16.874	0.055	0.055	0.000	0.000	0.000	0.000
216	A	237	LYS	1	0.797	0.881	19.249	0.251	0.251	0.000	0.000	0.000	0.000
217	A	238	GLY	0	0.033	0.017	18.073	0.005	0.005	0.000	0.000	0.000	0.000
218	A	239	LYS	1	0.867	0.959	16.410	0.600	0.600	0.000	0.000	0.000	0.000
219	A	240	ASP	-1	-0.863	-0.939	11.674	-0.738	-0.738	0.000	0.000	0.000	0.000
220	A	241	LEU	0	-0.033	-0.018	11.433	-0.202	-0.202	0.000	0.000	0.000	0.000
221	A	242	SER	0	-0.001	-0.006	13.138	0.092	0.092	0.000	0.000	0.000	0.000
222	A	243	MET	0	-0.017	-0.005	13.849	-0.113	-0.113	0.000	0.000	0.000	0.000
223	A	244	ILE	0	-0.059	-0.016	13.686	0.041	0.041	0.000	0.000	0.000	0.000
224	A	245	VAL	0	-0.016	-0.019	16.416	0.019	0.019	0.000	0.000	0.000	0.000
225	A	246	LEU	0	0.012	-0.005	17.140	-0.020	-0.020	0.000	0.000	0.000	0.000
226	A	247	LEU	0	-0.008	-0.005	20.876	0.027	0.027	0.000	0.000	0.000	0.000
227	A	248	PRO	0	0.008	0.022	24.638	-0.006	-0.006	0.000	0.000	0.000	0.000
228	A	249	ASN	0	0.011	-0.010	26.633	0.002	0.002	0.000	0.000	0.000	0.000
229	A	250	GLU	-1	-0.832	-0.903	29.597	-0.190	-0.190	0.000	0.000	0.000	0.000
230	A	251	ILE	0	-0.010	-0.009	30.804	-0.012	-0.012	0.000	0.000	0.000	0.000
231	A	252	ASP	-1	-0.865	-0.927	30.844	-0.208	-0.208	0.000	0.000	0.000	0.000
232	A	253	GLY	0	0.016	0.013	29.483	0.005	0.005	0.000	0.000	0.000	0.000
233	A	254	LEU	0	-0.010	-0.021	24.294	-0.024	-0.024	0.000	0.000	0.000	0.000
234	A	255	GLN	0	-0.029	0.006	25.355	-0.012	-0.012	0.000	0.000	0.000	0.000
235	A	256	LYS	1	0.898	0.940	26.222	0.312	0.312	0.000	0.000	0.000	0.000
236	A	257	LEU	0	0.039	0.005	20.613	-0.018	-0.018	0.000	0.000	0.000	0.000
237	A	258	GLU	-1	-0.801	-0.888	21.596	-0.356	-0.356	0.000	0.000	0.000	0.000
238	A	259	GLU	-1	-0.809	-0.884	21.775	-0.279	-0.279	0.000	0.000	0.000	0.000
239	A	260	LYS	1	0.840	0.938	22.337	0.328	0.328	0.000	0.000	0.000	0.000
240	A	261	LEU	0	0.011	0.018	17.061	-0.051	-0.051	0.000	0.000	0.000	0.000
241	A	262	THR	0	-0.002	-0.003	16.509	0.012	0.012	0.000	0.000	0.000	0.000
242	A	263	ALA	0	0.086	0.028	11.203	-0.062	-0.062	0.000	0.000	0.000	0.000
243	A	264	GLU	-1	-0.845	-0.931	12.335	-1.311	-1.311	0.000	0.000	0.000	0.000
244	A	265	LYS	1	0.865	0.962	13.277	0.545	0.545	0.000	0.000	0.000	0.000
245	A	266	LEU	0	0.022	0.018	11.254	-0.001	-0.001	0.000	0.000	0.000	0.000
246	A	267	MET	0	-0.058	-0.016	6.566	-0.182	-0.182	0.000	0.000	0.000	0.000
247	A	268	GLU	-1	-0.887	-0.938	10.305	-0.828	-0.828	0.000	0.000	0.000	0.000
248	A	269	TRP	0	0.048	0.004	13.622	0.058	0.058	0.000	0.000	0.000	0.000
249	A	270	THR	0	-0.038	-0.014	12.232	0.012	0.012	0.000	0.000	0.000	0.000
250	A	271	SER	0	-0.007	0.019	11.327	-0.090	-0.090	0.000	0.000	0.000	0.000
251	A	272	LEU	0	0.009	-0.038	12.466	0.132	0.132	0.000	0.000	0.000	0.000
252	A	273	GLN	0	-0.039	-0.007	11.973	-0.039	-0.039	0.000	0.000	0.000	0.000
253	A	274	ASN	0	-0.083	-0.036	15.117	0.159	0.159	0.000	0.000	0.000	0.000
254	A	275	MET	0	-0.039	0.010	16.141	-0.016	-0.016	0.000	0.000	0.000	0.000
255	A	276	ARG	1	0.930	0.944	18.949	0.501	0.501	0.000	0.000	0.000	0.000
256	A	277	GLU	-1	-0.891	-0.937	21.996	-0.450	-0.450	0.000	0.000	0.000	0.000
257	A	278	THR	0	0.007	0.007	23.252	0.032	0.032	0.000	0.000	0.000	0.000
258	A	279	ARG	1	0.898	0.941	26.392	0.261	0.261	0.000	0.000	0.000	0.000
259	A	280	VAL	0	0.016	-0.019	25.967	0.004	0.004	0.000	0.000	0.000	0.000
260	A	281	ASP	-1	-0.834	-0.910	28.633	-0.243	-0.243	0.000	0.000	0.000	0.000
261	A	282	LEU	0	-0.044	-0.010	24.685	-0.003	-0.003	0.000	0.000	0.000	0.000
262	A	283	HIS	0	-0.045	-0.037	28.580	0.025	0.025	0.000	0.000	0.000	0.000
263	A	284	LEU	0	0.052	0.019	23.361	-0.010	-0.010	0.000	0.000	0.000	0.000
264	A	285	PRO	0	0.046	0.029	27.243	0.017	0.017	0.000	0.000	0.000	0.000
265	A	286	ARG	1	0.830	0.901	28.111	0.177	0.177	0.000	0.000	0.000	0.000
266	A	287	PHE	0	-0.012	-0.005	23.084	0.023	0.023	0.000	0.000	0.000	0.000
267	A	288	LYS	1	0.918	0.935	26.055	0.151	0.151	0.000	0.000	0.000	0.000
268	A	289	VAL	0	-0.050	-0.006	23.485	0.013	0.013	0.000	0.000	0.000	0.000
269	A	290	GLU	-1	-0.836	-0.923	24.539	-0.114	-0.114	0.000	0.000	0.000	0.000
270	A	291	GLU	-1	-0.833	-0.880	23.652	-0.155	-0.155	0.000	0.000	0.000	0.000
271	A	292	SER	0	-0.014	-0.013	23.981	0.005	0.005	0.000	0.000	0.000	0.000
272	A	293	TYR	0	-0.068	-0.080	21.780	-0.012	-0.012	0.000	0.000	0.000	0.000
273	A	294	ASP	-1	-0.788	-0.904	24.929	0.077	0.077	0.000	0.000	0.000	0.000
274	A	295	LEU	0	-0.038	-0.017	19.510	-0.004	-0.004	0.000	0.000	0.000	0.000
275	A	296	LYS	1	0.980	1.010	23.634	-0.093	-0.093	0.000	0.000	0.000	0.000
276	A	297	ASP	-1	-0.757	-0.872	25.796	0.063	0.063	0.000	0.000	0.000	0.000
277	A	298	THR	0	0.015	0.018	22.587	0.008	0.008	0.000	0.000	0.000	0.000
278	A	299	LEU	0	0.058	0.011	18.617	-0.005	-0.005	0.000	0.000	0.000	0.000
279	A	300	ARG	1	0.836	0.911	22.506	-0.061	-0.061	0.000	0.000	0.000	0.000
280	A	301	THR	0	-0.090	-0.027	25.175	0.000	0.000	0.000	0.000	0.000	0.000
281	A	302	MET	0	-0.037	-0.008	18.838	-0.018	-0.018	0.000	0.000	0.000	0.000
282	A	303	GLY	0	-0.055	-0.038	21.540	0.011	0.011	0.000	0.000	0.000	0.000
283	A	304	MET	0	-0.064	-0.011	19.132	0.060	0.060	0.000	0.000	0.000	0.000
284	A	305	VAL	0	0.042	-0.012	22.748	-0.027	-0.027	0.000	0.000	0.000	0.000
285	A	306	ASP	-1	-0.795	-0.881	25.299	0.264	0.264	0.000	0.000	0.000	0.000
286	A	307	ILE	0	0.029	-0.016	21.739	-0.012	-0.012	0.000	0.000	0.000	0.000
287	A	308	PHE	0	-0.060	-0.027	23.410	-0.009	-0.009	0.000	0.000	0.000	0.000
288	A	309	ASN	0	-0.046	-0.038	28.175	-0.027	-0.027	0.000	0.000	0.000	0.000
289	A	310	GLY	0	0.048	0.019	30.409	0.018	0.018	0.000	0.000	0.000	0.000
290	A	311	ASP	-1	-0.841	-0.909	30.046	0.217	0.217	0.000	0.000	0.000	0.000
291	A	312	ALA	0	-0.134	-0.044	26.829	0.026	0.026	0.000	0.000	0.000	0.000
292	A	313	ASP	-1	-0.796	-0.876	25.629	0.349	0.349	0.000	0.000	0.000	0.000
293	A	314	LEU	0	-0.020	-0.037	22.616	0.053	0.053	0.000	0.000	0.000	0.000
294	A	315	SER	0	0.053	-0.007	25.121	-0.020	-0.020	0.000	0.000	0.000	0.000
295	A	316	GLY	0	-0.085	-0.012	22.853	-0.005	-0.005	0.000	0.000	0.000	0.000
296	A	317	MET	0	-0.060	-0.024	21.505	-0.017	-0.017	0.000	0.000	0.000	0.000
297	A	318	THR	0	0.023	0.020	24.881	-0.012	-0.012	0.000	0.000	0.000	0.000
298	A	319	GLY	0	-0.025	0.004	27.469	-0.021	-0.021	0.000	0.000	0.000	0.000
299	A	320	SER	0	-0.049	-0.020	29.116	-0.015	-0.015	0.000	0.000	0.000	0.000
300	A	321	ARG	1	0.879	0.939	29.223	-0.252	-0.252	0.000	0.000	0.000	0.000
301	A	322	GLY	0	0.049	0.015	30.795	-0.015	-0.015	0.000	0.000	0.000	0.000
302	A	323	LEU	0	-0.023	0.012	26.810	-0.018	-0.018	0.000	0.000	0.000	0.000
303	A	324	VAL	0	0.004	0.008	28.283	0.018	0.018	0.000	0.000	0.000	0.000
304	A	325	LEU	0	0.007	0.017	22.410	-0.016	-0.016	0.000	0.000	0.000	0.000
305	A	326	SER	0	-0.058	-0.028	26.780	-0.018	-0.018	0.000	0.000	0.000	0.000
306	A	327	GLY	0	0.030	0.019	27.382	-0.017	-0.017	0.000	0.000	0.000	0.000
307	A	328	VAL	0	-0.058	-0.037	21.228	0.029	0.029	0.000	0.000	0.000	0.000
308	A	329	LEU	0	0.025	0.021	24.427	-0.026	-0.026	0.000	0.000	0.000	0.000
309	A	330	HIS	0	-0.020	-0.024	17.934	-0.033	-0.033	0.000	0.000	0.000	0.000
310	A	331	LYS	1	0.854	0.931	21.708	0.059	0.059	0.000	0.000	0.000	0.000
311	A	332	ALA	0	0.026	0.031	19.560	0.002	0.002	0.000	0.000	0.000	0.000
312	A	333	PHE	0	0.003	-0.014	21.350	0.007	0.007	0.000	0.000	0.000	0.000
313	A	334	VAL	0	-0.004	0.016	20.147	-0.001	-0.001	0.000	0.000	0.000	0.000
314	A	335	GLU	-1	-0.815	-0.893	22.385	-0.145	-0.145	0.000	0.000	0.000	0.000
315	A	336	VAL	0	-0.022	-0.002	22.827	-0.022	-0.022	0.000	0.000	0.000	0.000
316	A	337	THR	0	-0.051	-0.045	25.287	0.032	0.032	0.000	0.000	0.000	0.000
317	A	338	GLU	-1	-0.723	-0.879	26.833	-0.212	-0.212	0.000	0.000	0.000	0.000
318	A	339	GLU	-1	-0.878	-0.927	27.705	-0.210	-0.210	0.000	0.000	0.000	0.000
319	A	340	GLY	0	0.076	0.043	26.245	-0.018	-0.018	0.000	0.000	0.000	0.000
320	A	360	ASN	0	-0.042	-0.018	31.739	0.006	0.006	0.000	0.000	0.000	0.000
321	A	361	GLU	-1	-0.798	-0.875	28.066	-0.305	-0.305	0.000	0.000	0.000	0.000
322	A	362	GLU	-1	-0.838	-0.900	29.796	-0.278	-0.278	0.000	0.000	0.000	0.000
323	A	363	PHE	0	-0.007	-0.031	22.554	-0.014	-0.014	0.000	0.000	0.000	0.000
324	A	364	HIS	1	0.907	0.937	27.958	0.239	0.239	0.000	0.000	0.000	0.000
325	A	365	CYS	0	-0.034	0.008	26.153	-0.011	-0.011	0.000	0.000	0.000	0.000
326	A	366	ASN	0	0.026	0.014	28.982	0.003	0.003	0.000	0.000	0.000	0.000
327	A	367	HIS	0	0.012	0.015	29.404	0.034	0.034	0.000	0.000	0.000	0.000
328	A	368	PRO	0	-0.009	-0.010	28.082	-0.020	-0.020	0.000	0.000	0.000	0.000
329	A	369	PHE	0	-0.012	0.004	22.643	-0.008	-0.008	0.000	0.000	0.000	0.000
330	A	370	LEU	0	-0.008	0.027	18.466	0.018	0.018	0.000	0.000	0.000	0.000
331	A	371	PHE	0	-0.004	-0.010	18.574	-0.019	-0.019	0.000	0.000	0.000	0.000
332	A	372	PHE	0	0.042	0.000	11.390	-0.022	-0.022	0.000	0.000	0.000	0.000
333	A	373	ILE	0	0.017	0.028	14.005	-0.052	-0.052	0.000	0.000	0.000	0.000
334	A	374	ARG	1	0.841	0.919	9.119	1.408	1.408	0.000	0.000	0.000	0.000
335	A	375	GLN	0	0.099	0.069	6.281	-0.337	-0.337	0.000	0.000	0.000	0.000
336	A	376	ASN	0	-0.050	-0.040	7.402	-0.452	-0.452	0.000	0.000	0.000	0.000
337	A	377	LYS	1	0.881	0.940	6.926	0.677	0.677	0.000	0.000	0.000	0.000
338	A	378	THR	0	-0.038	-0.048	2.118	-1.579	-0.658	2.136	-1.028	-2.028	0.001
339	A	379	ASN	0	-0.026	-0.013	3.380	-4.509	-3.865	0.026	-0.332	-0.337	-0.002
340	A	380	SER	0	0.008	0.003	3.914	-0.637	-0.509	0.000	-0.032	-0.095	0.000
341	A	381	ILE	0	-0.039	-0.005	6.074	0.617	0.617	0.000	0.000	0.000	0.000
342	A	382	LEU	0	0.036	0.013	9.484	0.100	0.100	0.000	0.000	0.000	0.000
343	A	383	PHE	0	-0.013	-0.008	11.485	0.216	0.216	0.000	0.000	0.000	0.000
344	A	384	TYR	0	0.054	0.009	14.190	-0.161	-0.161	0.000	0.000	0.000	0.000
345	A	385	GLY	0	0.036	0.012	16.450	0.079	0.079	0.000	0.000	0.000	0.000
346	A	386	ARG	1	0.752	0.861	20.069	0.224	0.224	0.000	0.000	0.000	0.000
347	A	387	PHE	0	-0.031	-0.022	22.873	0.036	0.036	0.000	0.000	0.000	0.000
348	A	388	SER	0	0.077	0.019	25.655	0.000	0.000	0.000	0.000	0.000	0.000
349	A	389	SER	0	-0.022	-0.004	29.103	0.018	0.018	0.000	0.000	0.000	0.000
350	A	390	PRO	0	0.002	0.010	30.804	0.026	0.026	0.000	0.000	0.000	0.000

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