FMO DATABASE

FMODB ID: ZVR6N

Calculation Name: 1ZBM-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1ZBM

Chain ID: A

ChEMBL ID:

UniProt ID: O28569

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	264
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3710293.684214
FMO2-HF: Nuclear repulsion	3604813.814025
FMO2-HF: Total energy	-105479.870189
FMO2-MP2: Total energy	-105787.10229

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:HIS)

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

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.
-287.404	-278.437	23.522	-13.331	-19.161	-0.132

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.857 / q_NPA : 0.922

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	0	SER	0	-0.017	-0.032	3.778	-3.541	-1.269	-0.029	-1.117	-1.127	0.007
4	A	1	HIS	0	0.025	0.023	2.623	-1.719	-0.965	0.229	-0.220	-0.764	-0.002
5	A	2	LYS	1	0.822	0.955	4.600	23.734	23.841	-0.001	-0.011	-0.095	0.000
6	A	3	ILE	0	-0.030	-0.016	8.248	1.281	1.281	0.000	0.000	0.000	0.000
7	A	4	ARG	1	0.830	0.900	10.812	16.917	16.917	0.000	0.000	0.000	0.000
8	A	5	VAL	0	0.001	-0.002	13.307	-0.045	-0.045	0.000	0.000	0.000	0.000
9	A	6	ALA	0	-0.010	-0.009	16.001	0.632	0.632	0.000	0.000	0.000	0.000
10	A	7	HIS	1	0.771	0.847	19.012	14.944	14.944	0.000	0.000	0.000	0.000
11	A	8	THR	0	0.026	-0.017	22.407	0.127	0.127	0.000	0.000	0.000	0.000
12	A	9	PRO	0	-0.027	0.012	26.033	-0.155	-0.155	0.000	0.000	0.000	0.000
13	A	10	ASP	-1	-0.804	-0.880	27.869	-9.830	-9.830	0.000	0.000	0.000	0.000
14	A	11	ALA	0	0.022	0.006	28.236	-0.396	-0.396	0.000	0.000	0.000	0.000
15	A	12	ASP	-1	-0.834	-0.930	28.558	-11.221	-11.221	0.000	0.000	0.000	0.000
16	A	13	ASP	-1	-0.720	-0.834	23.836	-13.851	-13.851	0.000	0.000	0.000	0.000
17	A	14	ALA	0	-0.005	-0.025	24.129	-0.596	-0.596	0.000	0.000	0.000	0.000
18	A	15	PHE	0	-0.061	-0.032	24.476	-0.439	-0.439	0.000	0.000	0.000	0.000
19	A	16	MET	0	0.014	0.024	22.013	-0.641	-0.641	0.000	0.000	0.000	0.000
20	A	17	PHE	0	0.034	0.006	17.337	-0.974	-0.974	0.000	0.000	0.000	0.000
21	A	18	TYR	0	-0.088	-0.033	20.162	-0.650	-0.650	0.000	0.000	0.000	0.000
22	A	19	ALA	0	0.037	0.021	18.836	-0.208	-0.208	0.000	0.000	0.000	0.000
23	A	20	MET	0	0.048	0.033	14.597	-0.554	-0.554	0.000	0.000	0.000	0.000
24	A	21	THR	0	-0.092	-0.060	16.465	-0.256	-0.256	0.000	0.000	0.000	0.000
25	A	22	HIS	1	0.775	0.888	18.951	14.452	14.452	0.000	0.000	0.000	0.000
26	A	23	GLY	0	0.018	0.013	15.563	0.372	0.372	0.000	0.000	0.000	0.000
27	A	24	LYS	1	0.767	0.893	16.172	13.609	13.609	0.000	0.000	0.000	0.000
28	A	25	VAL	0	-0.024	0.007	12.352	0.176	0.176	0.000	0.000	0.000	0.000
29	A	26	ASP	-1	-0.933	-0.946	8.971	-30.086	-30.086	0.000	0.000	0.000	0.000
30	A	27	THR	0	-0.006	-0.033	7.570	-1.699	-1.699	0.000	0.000	0.000	0.000
31	A	28	TRP	0	-0.039	-0.018	2.584	-18.597	-11.668	6.679	-3.178	-10.430	-0.033
32	A	29	LEU	0	-0.028	-0.012	4.792	-2.631	-2.424	-0.001	-0.009	-0.197	0.000
33	A	30	GLU	-1	-0.896	-0.955	6.335	-22.331	-22.331	0.000	0.000	0.000	0.000
34	A	31	ILE	0	-0.010	-0.025	8.629	1.040	1.040	0.000	0.000	0.000	0.000
35	A	32	GLU	-1	-0.910	-0.947	11.530	-16.950	-16.950	0.000	0.000	0.000	0.000
36	A	33	HIS	0	0.028	0.016	14.784	0.770	0.770	0.000	0.000	0.000	0.000
37	A	34	VAL	0	-0.007	-0.003	17.772	0.602	0.602	0.000	0.000	0.000	0.000
38	A	35	ILE	0	-0.025	-0.008	20.666	-0.046	-0.046	0.000	0.000	0.000	0.000
39	A	36	GLU	-1	-0.776	-0.855	23.882	-11.797	-11.797	0.000	0.000	0.000	0.000
40	A	37	ASP	-1	-0.813	-0.923	26.571	-10.050	-10.050	0.000	0.000	0.000	0.000
41	A	38	ILE	0	0.058	0.025	27.109	-0.173	-0.173	0.000	0.000	0.000	0.000
42	A	39	GLU	-1	-0.763	-0.878	28.732	-9.681	-9.681	0.000	0.000	0.000	0.000
43	A	40	THR	0	-0.059	-0.036	27.569	0.102	0.102	0.000	0.000	0.000	0.000
44	A	41	LEU	0	-0.024	-0.004	23.035	-0.139	-0.139	0.000	0.000	0.000	0.000
45	A	42	ASN	0	-0.017	-0.022	25.647	-0.607	-0.607	0.000	0.000	0.000	0.000
46	A	43	ARG	1	0.851	0.917	28.005	9.145	9.145	0.000	0.000	0.000	0.000
47	A	44	LYS	1	0.844	0.900	24.127	12.221	12.221	0.000	0.000	0.000	0.000
48	A	45	ALA	0	0.030	0.026	23.479	-0.386	-0.386	0.000	0.000	0.000	0.000
49	A	46	PHE	0	-0.037	-0.020	24.472	-0.235	-0.235	0.000	0.000	0.000	0.000
50	A	47	ASN	0	-0.094	-0.043	24.798	0.396	0.396	0.000	0.000	0.000	0.000
51	A	48	ALA	0	-0.049	-0.024	20.447	-0.379	-0.379	0.000	0.000	0.000	0.000
52	A	49	GLU	-1	-0.856	-0.904	19.727	-14.206	-14.206	0.000	0.000	0.000	0.000
53	A	50	TYR	0	-0.019	-0.034	17.258	-0.586	-0.586	0.000	0.000	0.000	0.000
54	A	51	GLU	-1	-0.795	-0.873	11.758	-19.884	-19.884	0.000	0.000	0.000	0.000
55	A	52	VAL	0	0.018	0.000	13.340	-0.134	-0.134	0.000	0.000	0.000	0.000
56	A	53	THR	0	-0.015	-0.011	16.181	0.398	0.398	0.000	0.000	0.000	0.000
57	A	54	ALA	0	0.017	0.032	19.818	0.062	0.062	0.000	0.000	0.000	0.000
58	A	55	ILE	0	-0.005	-0.012	22.710	0.216	0.216	0.000	0.000	0.000	0.000
59	A	56	SER	0	0.012	0.007	25.623	0.145	0.145	0.000	0.000	0.000	0.000
60	A	57	ALA	0	0.048	0.019	28.532	-0.141	-0.141	0.000	0.000	0.000	0.000
61	A	58	HIS	0	-0.059	-0.022	29.548	0.056	0.056	0.000	0.000	0.000	0.000
62	A	59	ALA	0	0.038	0.016	28.831	0.037	0.037	0.000	0.000	0.000	0.000
63	A	60	TYR	0	0.034	0.021	22.810	-0.358	-0.358	0.000	0.000	0.000	0.000
64	A	61	ALA	0	0.008	0.007	27.575	-0.189	-0.189	0.000	0.000	0.000	0.000
65	A	62	LEU	0	-0.074	-0.038	30.045	0.180	0.180	0.000	0.000	0.000	0.000
66	A	63	LEU	0	-0.021	-0.012	24.296	-0.077	-0.077	0.000	0.000	0.000	0.000
67	A	64	ASP	-1	-0.885	-0.924	24.520	-12.243	-12.243	0.000	0.000	0.000	0.000
68	A	65	ASP	-1	-0.808	-0.895	24.334	-12.625	-12.625	0.000	0.000	0.000	0.000
69	A	66	LYS	1	0.829	0.905	21.173	12.105	12.105	0.000	0.000	0.000	0.000
70	A	67	TYR	0	-0.043	-0.023	18.502	-0.770	-0.770	0.000	0.000	0.000	0.000
71	A	68	ARG	1	0.861	0.929	14.274	19.982	19.982	0.000	0.000	0.000	0.000
72	A	69	ILE	0	0.024	0.006	19.649	-0.543	-0.543	0.000	0.000	0.000	0.000
73	A	70	LEU	0	-0.077	-0.030	14.798	-0.527	-0.527	0.000	0.000	0.000	0.000
74	A	71	SER	0	0.006	-0.011	18.161	0.315	0.315	0.000	0.000	0.000	0.000
75	A	72	ALA	0	0.047	0.032	17.754	0.628	0.628	0.000	0.000	0.000	0.000
76	A	73	GLY	0	0.018	-0.020	19.620	-0.573	-0.573	0.000	0.000	0.000	0.000
77	A	74	ALA	0	-0.044	-0.011	21.795	0.401	0.401	0.000	0.000	0.000	0.000
78	A	75	SER	0	0.043	0.028	24.978	0.051	0.051	0.000	0.000	0.000	0.000
79	A	76	VAL	0	-0.041	-0.041	28.358	0.129	0.129	0.000	0.000	0.000	0.000
80	A	77	GLY	0	0.043	0.035	30.980	0.039	0.039	0.000	0.000	0.000	0.000
81	A	78	ASP	-1	-0.840	-0.919	34.426	-9.063	-9.063	0.000	0.000	0.000	0.000
82	A	79	GLY	0	0.002	0.001	36.404	0.080	0.080	0.000	0.000	0.000	0.000
83	A	80	TYR	0	-0.074	-0.058	33.668	0.286	0.286	0.000	0.000	0.000	0.000
84	A	81	GLY	0	0.049	0.014	37.321	-0.245	-0.245	0.000	0.000	0.000	0.000
85	A	82	PRO	0	-0.068	-0.020	36.775	0.134	0.134	0.000	0.000	0.000	0.000
86	A	83	VAL	0	0.020	0.011	39.359	0.124	0.124	0.000	0.000	0.000	0.000
87	A	84	VAL	0	0.012	0.008	42.937	-0.103	-0.103	0.000	0.000	0.000	0.000
88	A	85	VAL	0	-0.053	-0.018	45.553	0.114	0.114	0.000	0.000	0.000	0.000
89	A	86	ALA	0	0.074	0.018	47.864	-0.008	-0.008	0.000	0.000	0.000	0.000
90	A	87	LYS	1	0.807	0.869	51.225	5.824	5.824	0.000	0.000	0.000	0.000
91	A	88	SER	0	-0.032	-0.014	54.085	0.093	0.093	0.000	0.000	0.000	0.000
92	A	89	GLU	-1	-0.812	-0.894	54.781	-5.931	-5.931	0.000	0.000	0.000	0.000
93	A	90	ILE	0	-0.047	-0.016	52.520	0.123	0.123	0.000	0.000	0.000	0.000
94	A	91	SER	0	-0.053	-0.064	54.675	-0.036	-0.036	0.000	0.000	0.000	0.000
95	A	92	LEU	0	0.031	0.008	48.664	-0.094	-0.094	0.000	0.000	0.000	0.000
96	A	93	ASP	-1	-0.791	-0.868	52.028	-6.055	-6.055	0.000	0.000	0.000	0.000
97	A	94	GLY	0	-0.053	-0.027	53.216	0.137	0.137	0.000	0.000	0.000	0.000
98	A	95	LYS	1	0.809	0.928	52.116	5.823	5.823	0.000	0.000	0.000	0.000
99	A	96	ARG	1	0.910	0.957	50.309	6.088	6.088	0.000	0.000	0.000	0.000
100	A	97	ILE	0	-0.004	-0.006	45.389	0.005	0.005	0.000	0.000	0.000	0.000
101	A	98	ALA	0	0.014	0.020	44.267	-0.116	-0.116	0.000	0.000	0.000	0.000
102	A	99	VAL	0	-0.015	-0.023	40.315	-0.092	-0.092	0.000	0.000	0.000	0.000
103	A	100	PRO	0	0.006	0.002	36.197	-0.030	-0.030	0.000	0.000	0.000	0.000
104	A	101	GLY	0	0.057	0.017	35.266	-0.166	-0.166	0.000	0.000	0.000	0.000
105	A	102	ARG	1	0.826	0.929	36.330	8.119	8.119	0.000	0.000	0.000	0.000
106	A	103	TYR	0	0.003	-0.017	32.190	0.143	0.143	0.000	0.000	0.000	0.000
107	A	104	THR	0	0.016	0.008	32.662	-0.211	-0.211	0.000	0.000	0.000	0.000
108	A	105	THR	0	-0.009	-0.032	31.779	0.214	0.214	0.000	0.000	0.000	0.000
109	A	106	ALA	0	0.039	0.023	34.502	0.205	0.205	0.000	0.000	0.000	0.000
110	A	107	ASN	0	-0.028	-0.010	37.099	0.417	0.417	0.000	0.000	0.000	0.000
111	A	108	LEU	0	-0.027	-0.003	35.495	0.201	0.201	0.000	0.000	0.000	0.000
112	A	109	LEU	0	0.039	0.005	37.131	0.173	0.173	0.000	0.000	0.000	0.000
113	A	110	LEU	0	0.023	0.022	40.323	0.183	0.183	0.000	0.000	0.000	0.000
114	A	111	LYS	1	0.876	0.940	38.993	8.288	8.288	0.000	0.000	0.000	0.000
115	A	112	LEU	0	-0.049	-0.018	39.931	0.097	0.097	0.000	0.000	0.000	0.000
116	A	113	ALA	0	-0.037	-0.001	44.022	0.129	0.129	0.000	0.000	0.000	0.000
117	A	114	VAL	0	-0.007	-0.008	46.396	0.180	0.180	0.000	0.000	0.000	0.000
118	A	115	GLU	-1	-0.908	-0.957	47.599	-6.618	-6.618	0.000	0.000	0.000	0.000
119	A	116	ASP	-1	-0.919	-0.967	49.018	-6.070	-6.070	0.000	0.000	0.000	0.000
120	A	117	PHE	0	-0.012	-0.008	44.250	0.048	0.048	0.000	0.000	0.000	0.000
121	A	118	GLU	-1	-0.921	-0.962	49.060	-6.196	-6.196	0.000	0.000	0.000	0.000
122	A	119	PRO	0	-0.023	-0.003	43.603	-0.018	-0.018	0.000	0.000	0.000	0.000
123	A	120	VAL	0	-0.016	-0.022	45.385	0.019	0.019	0.000	0.000	0.000	0.000
124	A	121	GLU	-1	-0.837	-0.911	37.878	-8.387	-8.387	0.000	0.000	0.000	0.000
125	A	122	MET	0	0.004	0.007	40.479	0.152	0.152	0.000	0.000	0.000	0.000
126	A	123	PRO	0	0.009	0.022	37.515	-0.166	-0.166	0.000	0.000	0.000	0.000
127	A	124	PHE	0	0.092	0.006	33.728	0.200	0.200	0.000	0.000	0.000	0.000
128	A	125	ASP	-1	-0.975	-0.968	36.984	-8.218	-8.218	0.000	0.000	0.000	0.000
129	A	126	ARG	1	0.795	0.860	39.250	7.006	7.006	0.000	0.000	0.000	0.000
130	A	127	ILE	0	-0.021	-0.003	40.736	0.215	0.215	0.000	0.000	0.000	0.000
131	A	128	ILE	0	0.005	-0.002	43.119	0.165	0.165	0.000	0.000	0.000	0.000
132	A	129	GLN	0	0.022	0.014	45.404	0.125	0.125	0.000	0.000	0.000	0.000
133	A	130	ALA	0	0.060	0.029	46.671	0.154	0.154	0.000	0.000	0.000	0.000
134	A	131	VAL	0	0.001	0.016	47.421	0.147	0.147	0.000	0.000	0.000	0.000
135	A	132	LEU	0	-0.007	-0.004	48.943	0.162	0.162	0.000	0.000	0.000	0.000
136	A	133	ASP	-1	-0.945	-0.971	51.256	-6.074	-6.074	0.000	0.000	0.000	0.000
137	A	134	GLU	-1	-0.911	-0.936	53.014	-5.523	-5.523	0.000	0.000	0.000	0.000
138	A	135	GLU	-1	-0.851	-0.881	48.249	-6.561	-6.561	0.000	0.000	0.000	0.000
139	A	136	VAL	0	-0.080	-0.046	47.856	-0.010	-0.010	0.000	0.000	0.000	0.000
140	A	137	ASP	-1	-0.841	-0.910	51.143	-5.908	-5.908	0.000	0.000	0.000	0.000
141	A	138	ALA	0	-0.020	-0.021	48.800	0.027	0.027	0.000	0.000	0.000	0.000
142	A	139	GLY	0	0.024	0.018	45.363	-0.051	-0.051	0.000	0.000	0.000	0.000
143	A	140	LEU	0	-0.023	0.003	39.629	0.004	0.004	0.000	0.000	0.000	0.000
144	A	141	LEU	0	-0.048	-0.024	40.018	-0.154	-0.154	0.000	0.000	0.000	0.000
145	A	142	ILE	0	0.048	0.004	33.611	0.003	0.003	0.000	0.000	0.000	0.000
146	A	143	HIS	1	0.873	0.955	31.346	9.523	9.523	0.000	0.000	0.000	0.000
147	A	144	GLU	-1	-0.720	-0.829	35.704	-8.765	-8.765	0.000	0.000	0.000	0.000
148	A	145	GLY	0	0.029	0.007	37.514	0.214	0.214	0.000	0.000	0.000	0.000
149	A	146	GLN	0	0.028	0.031	36.157	0.221	0.221	0.000	0.000	0.000	0.000
150	A	147	ILE	0	-0.045	-0.016	38.672	0.128	0.128	0.000	0.000	0.000	0.000
151	A	148	THR	0	-0.050	-0.063	41.802	0.028	0.028	0.000	0.000	0.000	0.000
152	A	149	TYR	0	0.028	0.021	43.769	0.220	0.220	0.000	0.000	0.000	0.000
153	A	150	ALA	0	0.019	0.012	46.021	0.139	0.139	0.000	0.000	0.000	0.000
154	A	151	ASP	-1	-0.843	-0.885	45.615	-6.929	-6.929	0.000	0.000	0.000	0.000
155	A	152	TYR	0	-0.063	-0.030	43.614	0.101	0.101	0.000	0.000	0.000	0.000
156	A	153	GLY	0	-0.010	-0.004	50.078	0.102	0.102	0.000	0.000	0.000	0.000
157	A	154	LEU	0	-0.038	-0.003	47.876	0.089	0.089	0.000	0.000	0.000	0.000
158	A	155	LYS	1	0.825	0.884	50.462	5.857	5.857	0.000	0.000	0.000	0.000
159	A	156	CYS	0	-0.031	-0.008	46.792	-0.020	-0.020	0.000	0.000	0.000	0.000
160	A	157	VAL	0	-0.017	-0.005	49.024	0.125	0.125	0.000	0.000	0.000	0.000
161	A	158	LEU	0	0.031	0.010	45.587	0.064	0.064	0.000	0.000	0.000	0.000
162	A	159	ASP	-1	-0.811	-0.910	43.783	-7.606	-7.606	0.000	0.000	0.000	0.000
163	A	160	LEU	0	-0.002	-0.024	40.583	0.005	0.005	0.000	0.000	0.000	0.000
164	A	161	TRP	0	0.001	0.033	37.250	-0.204	-0.204	0.000	0.000	0.000	0.000
165	A	162	ASP	-1	-0.883	-0.949	41.680	-7.078	-7.078	0.000	0.000	0.000	0.000
166	A	163	TRP	0	0.021	0.007	41.020	-0.070	-0.070	0.000	0.000	0.000	0.000
167	A	164	TRP	0	0.001	-0.015	36.236	0.014	0.014	0.000	0.000	0.000	0.000
168	A	165	SER	0	-0.004	0.010	41.937	-0.017	-0.017	0.000	0.000	0.000	0.000
169	A	166	GLU	-1	-0.987	-0.981	42.940	-6.580	-6.580	0.000	0.000	0.000	0.000
170	A	167	GLN	0	-0.101	-0.035	42.084	0.128	0.128	0.000	0.000	0.000	0.000
171	A	168	VAL	0	-0.048	-0.037	38.402	-0.011	-0.011	0.000	0.000	0.000	0.000
172	A	169	LYS	1	0.811	0.901	40.635	7.228	7.228	0.000	0.000	0.000	0.000
173	A	170	LEU	0	-0.022	-0.010	34.917	-0.105	-0.105	0.000	0.000	0.000	0.000
174	A	171	PRO	0	0.057	0.040	32.668	0.138	0.138	0.000	0.000	0.000	0.000
175	A	172	LEU	0	0.026	0.009	34.790	-0.003	-0.003	0.000	0.000	0.000	0.000
176	A	173	PRO	0	-0.002	-0.002	29.908	-0.195	-0.195	0.000	0.000	0.000	0.000
177	A	174	LEU	0	-0.013	0.000	30.664	0.268	0.268	0.000	0.000	0.000	0.000
178	A	175	GLY	0	0.038	0.036	28.138	0.061	0.061	0.000	0.000	0.000	0.000
179	A	176	LEU	0	-0.008	-0.001	24.239	-0.093	-0.093	0.000	0.000	0.000	0.000
180	A	177	ASN	0	0.020	0.008	18.391	0.031	0.031	0.000	0.000	0.000	0.000
181	A	178	ALA	0	0.004	0.018	20.133	-0.091	-0.091	0.000	0.000	0.000	0.000
182	A	179	ILE	0	-0.009	-0.006	12.188	-0.609	-0.609	0.000	0.000	0.000	0.000
183	A	180	ARG	1	0.798	0.864	14.255	19.471	19.471	0.000	0.000	0.000	0.000
184	A	181	ARG	1	0.822	0.888	15.285	13.229	13.229	0.000	0.000	0.000	0.000
185	A	182	ASP	-1	-0.878	-0.902	14.590	-20.072	-20.072	0.000	0.000	0.000	0.000
186	A	183	LEU	0	-0.009	0.011	10.457	-1.664	-1.664	0.000	0.000	0.000	0.000
187	A	184	SER	0	0.020	0.007	5.858	1.166	1.166	0.000	0.000	0.000	0.000
188	A	185	VAL	0	0.054	0.009	9.105	-0.336	-0.336	0.000	0.000	0.000	0.000
189	A	186	GLU	-1	-0.890	-0.928	1.671	-109.173	-110.475	16.645	-8.796	-6.548	-0.104
190	A	187	VAL	0	0.055	0.022	5.757	-1.585	-1.585	0.000	0.000	0.000	0.000
191	A	188	GLN	0	-0.028	-0.005	6.978	3.824	3.824	0.000	0.000	0.000	0.000
192	A	189	GLU	-1	-0.921	-0.963	8.090	-23.048	-23.048	0.000	0.000	0.000	0.000
193	A	190	GLU	-1	-0.751	-0.836	5.592	-40.681	-40.681	0.000	0.000	0.000	0.000
194	A	191	PHE	0	0.042	0.004	7.703	2.784	2.784	0.000	0.000	0.000	0.000
195	A	192	LEU	0	-0.036	-0.005	10.869	2.473	2.473	0.000	0.000	0.000	0.000
196	A	193	ARG	1	0.779	0.862	7.641	34.176	34.176	0.000	0.000	0.000	0.000
197	A	194	ALA	0	0.037	0.015	10.954	1.659	1.659	0.000	0.000	0.000	0.000
198	A	195	MET	0	-0.047	-0.023	12.635	1.659	1.659	0.000	0.000	0.000	0.000
199	A	196	ARG	1	0.897	0.937	14.954	19.525	19.525	0.000	0.000	0.000	0.000
200	A	197	GLU	-1	-0.889	-0.947	13.304	-21.352	-21.352	0.000	0.000	0.000	0.000
201	A	198	SER	0	-0.024	-0.041	16.769	0.935	0.935	0.000	0.000	0.000	0.000
202	A	199	ILE	0	-0.029	-0.008	18.664	0.907	0.907	0.000	0.000	0.000	0.000
203	A	200	ALA	0	0.003	-0.001	20.000	0.754	0.754	0.000	0.000	0.000	0.000
204	A	201	PHE	0	0.024	0.007	20.025	0.650	0.650	0.000	0.000	0.000	0.000
205	A	202	ALA	0	0.015	0.001	22.022	0.624	0.624	0.000	0.000	0.000	0.000
206	A	203	ILE	0	-0.030	-0.016	24.864	0.605	0.605	0.000	0.000	0.000	0.000
207	A	204	GLU	-1	-0.967	-0.974	23.386	-12.918	-12.918	0.000	0.000	0.000	0.000
208	A	205	ASN	0	-0.112	-0.053	24.344	0.597	0.597	0.000	0.000	0.000	0.000
209	A	206	PRO	0	0.041	0.030	27.495	-0.103	-0.103	0.000	0.000	0.000	0.000
210	A	207	ASP	-1	-0.822	-0.932	29.855	-9.334	-9.334	0.000	0.000	0.000	0.000
211	A	208	GLU	-1	-0.754	-0.843	25.174	-12.655	-12.655	0.000	0.000	0.000	0.000
212	A	209	ALA	0	0.011	0.000	25.611	-0.057	-0.057	0.000	0.000	0.000	0.000
213	A	210	ILE	0	-0.028	-0.019	27.136	-0.017	-0.017	0.000	0.000	0.000	0.000
214	A	211	GLU	-1	-0.792	-0.854	30.450	-9.123	-9.123	0.000	0.000	0.000	0.000
215	A	212	TYR	0	-0.002	-0.003	23.873	0.188	0.188	0.000	0.000	0.000	0.000
216	A	213	ALA	0	0.022	0.005	28.206	0.103	0.103	0.000	0.000	0.000	0.000
217	A	214	MET	0	-0.005	0.018	29.277	0.182	0.182	0.000	0.000	0.000	0.000
218	A	215	LYS	1	0.845	0.952	26.060	11.937	11.937	0.000	0.000	0.000	0.000
219	A	216	TYR	0	-0.038	-0.032	26.384	-0.069	-0.069	0.000	0.000	0.000	0.000
220	A	217	SER	0	-0.040	-0.028	32.176	0.156	0.156	0.000	0.000	0.000	0.000
221	A	218	ARG	1	0.763	0.829	32.396	9.530	9.530	0.000	0.000	0.000	0.000
222	A	219	GLY	0	-0.005	0.003	37.517	0.181	0.181	0.000	0.000	0.000	0.000
223	A	220	LEU	0	-0.030	0.003	36.528	0.153	0.153	0.000	0.000	0.000	0.000
224	A	221	ASP	-1	-0.829	-0.911	38.798	-7.950	-7.950	0.000	0.000	0.000	0.000
225	A	222	ARG	1	0.871	0.854	35.853	8.681	8.681	0.000	0.000	0.000	0.000
226	A	223	GLU	-1	-0.839	-0.898	36.939	-8.645	-8.645	0.000	0.000	0.000	0.000
227	A	224	ARG	1	0.785	0.882	38.293	7.245	7.245	0.000	0.000	0.000	0.000
228	A	225	ALA	0	0.009	0.002	34.597	-0.138	-0.138	0.000	0.000	0.000	0.000
229	A	226	LYS	1	0.809	0.890	33.203	8.631	8.631	0.000	0.000	0.000	0.000
230	A	227	ARG	1	0.934	0.974	33.797	7.771	7.771	0.000	0.000	0.000	0.000
231	A	228	PHE	0	-0.002	-0.009	32.798	-0.041	-0.041	0.000	0.000	0.000	0.000
232	A	229	ALA	0	0.030	0.010	29.979	-0.178	-0.178	0.000	0.000	0.000	0.000
233	A	230	MET	0	0.017	-0.002	30.327	-0.364	-0.364	0.000	0.000	0.000	0.000
234	A	231	MET	0	-0.100	-0.023	31.721	0.058	0.058	0.000	0.000	0.000	0.000
235	A	232	TYR	0	-0.043	-0.043	29.996	0.048	0.048	0.000	0.000	0.000	0.000
236	A	233	VAL	0	-0.002	0.009	25.022	-0.479	-0.479	0.000	0.000	0.000	0.000
237	A	234	ASN	0	-0.001	-0.011	27.253	-0.054	-0.054	0.000	0.000	0.000	0.000
238	A	235	ASP	-1	-0.860	-0.933	25.778	-11.704	-11.704	0.000	0.000	0.000	0.000
239	A	236	TYR	0	-0.068	-0.068	25.177	-0.573	-0.573	0.000	0.000	0.000	0.000
240	A	237	THR	0	-0.030	0.001	22.994	-0.234	-0.234	0.000	0.000	0.000	0.000
241	A	238	TYR	0	-0.009	-0.003	18.462	-0.998	-0.998	0.000	0.000	0.000	0.000
242	A	239	ASN	0	-0.016	-0.022	20.224	-1.802	-1.802	0.000	0.000	0.000	0.000
243	A	240	MET	0	0.010	0.021	22.111	0.604	0.604	0.000	0.000	0.000	0.000
244	A	241	PRO	0	-0.034	0.001	24.371	-0.181	-0.181	0.000	0.000	0.000	0.000
245	A	242	GLU	-1	-0.823	-0.930	26.968	-11.098	-11.098	0.000	0.000	0.000	0.000
246	A	243	SER	0	-0.039	-0.022	28.894	0.086	0.086	0.000	0.000	0.000	0.000
247	A	244	VAL	0	0.050	0.011	28.097	0.284	0.284	0.000	0.000	0.000	0.000
248	A	245	ASP	-1	-0.849	-0.922	26.064	-12.201	-12.201	0.000	0.000	0.000	0.000
249	A	246	ALA	0	-0.081	-0.047	29.008	0.213	0.213	0.000	0.000	0.000	0.000
250	A	247	ALA	0	0.000	0.008	32.592	0.270	0.270	0.000	0.000	0.000	0.000
251	A	248	LEU	0	0.011	0.012	27.478	0.244	0.244	0.000	0.000	0.000	0.000
252	A	249	LYS	1	0.889	0.946	31.798	9.254	9.254	0.000	0.000	0.000	0.000
253	A	250	LYS	1	0.882	0.942	33.039	8.185	8.185	0.000	0.000	0.000	0.000
254	A	251	LEU	0	0.024	0.003	33.175	0.231	0.231	0.000	0.000	0.000	0.000
255	A	252	TYR	0	-0.015	-0.043	29.249	0.067	0.067	0.000	0.000	0.000	0.000
256	A	253	GLU	-1	-0.833	-0.886	35.143	-8.269	-8.269	0.000	0.000	0.000	0.000
257	A	254	MET	0	-0.063	-0.043	37.954	0.181	0.181	0.000	0.000	0.000	0.000
258	A	255	ALA	0	0.019	0.018	37.036	0.181	0.181	0.000	0.000	0.000	0.000
259	A	256	GLU	-1	-0.915	-0.963	36.417	-8.650	-8.650	0.000	0.000	0.000	0.000
260	A	257	ALA	0	-0.067	-0.031	39.381	0.197	0.197	0.000	0.000	0.000	0.000
261	A	258	LYS	1	0.817	0.912	42.278	7.020	7.020	0.000	0.000	0.000	0.000
262	A	259	GLY	0	-0.034	-0.008	41.801	0.099	0.099	0.000	0.000	0.000	0.000
263	A	260	LEU	0	-0.064	-0.038	39.667	-0.006	-0.006	0.000	0.000	0.000	0.000
264	A	261	ILE	0	-0.033	0.000	35.437	-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:HIS)