FMO DATABASE

FMODB ID: JL5Q9

Calculation Name: 2HRZ-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2HRZ

Chain ID: A

ChEMBL ID:

UniProt ID: A9CHF5

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	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	342
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-5104062.650894
FMO2-HF: Nuclear repulsion	4974172.865946
FMO2-HF: Total energy	-129889.784949
FMO2-MP2: Total energy	-130270.772808

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:-5:HIS)

Summations of interaction energy for fragment #1(A:-5: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.
-97.053	-87.473	0.635	-5.23	-4.982	-0.048

Interaction energy analysis for fragmet #1(A:-5:HIS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.910 / q_NPA : 0.945

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	-3	HIS	0	-0.026	-0.004	3.319	2.356	5.618	-0.001	-1.499	-1.762	-0.002
4	A	-2	SER	0	0.029	-0.005	2.500	-22.649	-19.325	0.529	-2.004	-1.848	-0.027
5	A	-1	SER	0	-0.036	-0.021	4.825	5.196	5.270	-0.001	-0.004	-0.068	0.000
6	A	0	GLY	0	0.017	0.004	7.188	4.501	4.501	0.000	0.000	0.000	0.000
7	A	1	ARG	1	0.929	0.952	7.410	17.224	17.224	0.000	0.000	0.000	0.000
8	A	2	GLU	-1	-0.838	-0.895	2.928	-77.166	-74.246	0.108	-1.723	-1.304	-0.019
9	A	3	ASN	0	-0.044	-0.011	7.228	-1.922	-1.922	0.000	0.000	0.000	0.000
10	A	4	LEU	0	0.006	0.001	9.716	1.475	1.475	0.000	0.000	0.000	0.000
11	A	5	TYR	0	-0.018	0.004	12.428	1.267	1.267	0.000	0.000	0.000	0.000
12	A	6	PHE	0	-0.059	-0.029	13.379	-1.193	-1.193	0.000	0.000	0.000	0.000
13	A	7	GLN	0	0.017	0.000	15.858	-0.080	-0.080	0.000	0.000	0.000	0.000
14	A	8	GLY	0	0.018	-0.006	17.301	0.378	0.378	0.000	0.000	0.000	0.000
15	A	9	MET	0	-0.058	-0.018	19.607	0.471	0.471	0.000	0.000	0.000	0.000
16	A	10	HIS	0	0.012	0.035	23.306	0.329	0.329	0.000	0.000	0.000	0.000
17	A	11	ILE	0	0.022	0.014	26.587	0.240	0.240	0.000	0.000	0.000	0.000
18	A	12	ALA	0	0.003	-0.004	29.228	0.108	0.108	0.000	0.000	0.000	0.000
19	A	13	ILE	0	-0.040	-0.019	32.458	0.049	0.049	0.000	0.000	0.000	0.000
20	A	14	ILE	0	0.030	0.014	35.534	0.097	0.097	0.000	0.000	0.000	0.000
21	A	15	GLY	0	0.018	-0.002	39.172	0.061	0.061	0.000	0.000	0.000	0.000
22	A	16	ALA	0	-0.039	-0.029	37.077	0.010	0.010	0.000	0.000	0.000	0.000
23	A	17	ALA	0	-0.001	0.005	38.776	-0.100	-0.100	0.000	0.000	0.000	0.000
24	A	18	GLY	0	0.020	0.013	41.419	0.167	0.167	0.000	0.000	0.000	0.000
25	A	19	MET	0	-0.102	-0.054	41.228	-0.205	-0.205	0.000	0.000	0.000	0.000
26	A	20	VAL	0	0.044	0.010	39.033	-0.116	-0.116	0.000	0.000	0.000	0.000
27	A	21	GLY	0	0.091	0.046	37.662	-0.226	-0.226	0.000	0.000	0.000	0.000
28	A	22	ARG	1	0.965	1.001	36.340	7.310	7.310	0.000	0.000	0.000	0.000
29	A	23	LYS	1	0.872	0.926	35.737	7.627	7.627	0.000	0.000	0.000	0.000
30	A	24	LEU	0	0.000	0.004	32.456	-0.219	-0.219	0.000	0.000	0.000	0.000
31	A	25	THR	0	-0.002	-0.016	31.939	-0.357	-0.357	0.000	0.000	0.000	0.000
32	A	26	GLN	0	-0.003	-0.013	30.804	-0.275	-0.275	0.000	0.000	0.000	0.000
33	A	27	ARG	1	0.844	0.914	29.163	10.016	10.016	0.000	0.000	0.000	0.000
34	A	28	LEU	0	0.012	0.003	27.567	-0.338	-0.338	0.000	0.000	0.000	0.000
35	A	29	VAL	0	-0.033	-0.003	26.112	-0.479	-0.479	0.000	0.000	0.000	0.000
36	A	30	LYS	1	0.909	0.953	25.572	9.954	9.954	0.000	0.000	0.000	0.000
37	A	31	ASP	-1	-0.840	-0.899	24.923	-11.524	-11.524	0.000	0.000	0.000	0.000
38	A	32	GLY	0	-0.009	0.017	21.904	-0.621	-0.621	0.000	0.000	0.000	0.000
39	A	33	SER	0	-0.075	-0.058	19.902	-0.445	-0.445	0.000	0.000	0.000	0.000
40	A	34	LEU	0	-0.009	0.012	22.014	0.572	0.572	0.000	0.000	0.000	0.000
41	A	35	GLY	0	0.020	-0.005	23.007	-0.075	-0.075	0.000	0.000	0.000	0.000
42	A	36	GLY	0	0.038	0.007	18.912	-0.334	-0.334	0.000	0.000	0.000	0.000
43	A	37	LYS	1	0.950	0.980	17.827	12.865	12.865	0.000	0.000	0.000	0.000
44	A	38	PRO	0	0.058	0.033	16.707	0.763	0.763	0.000	0.000	0.000	0.000
45	A	39	VAL	0	0.005	0.001	19.662	0.198	0.198	0.000	0.000	0.000	0.000
46	A	40	GLU	-1	-0.917	-0.935	18.924	-15.359	-15.359	0.000	0.000	0.000	0.000
47	A	41	LYS	1	0.904	0.954	22.697	10.534	10.534	0.000	0.000	0.000	0.000
48	A	42	PHE	0	0.002	0.010	26.456	0.045	0.045	0.000	0.000	0.000	0.000
49	A	43	THR	0	-0.038	-0.053	29.835	0.143	0.143	0.000	0.000	0.000	0.000
50	A	44	LEU	0	-0.060	-0.035	32.997	0.053	0.053	0.000	0.000	0.000	0.000
51	A	45	ILE	0	0.062	0.028	35.799	0.114	0.114	0.000	0.000	0.000	0.000
52	A	46	ASP	-1	-0.817	-0.905	39.350	-7.238	-7.238	0.000	0.000	0.000	0.000
53	A	47	VAL	0	0.031	0.013	42.638	0.023	0.023	0.000	0.000	0.000	0.000
54	A	48	PHE	0	-0.035	-0.012	44.482	0.129	0.129	0.000	0.000	0.000	0.000
55	A	49	GLN	0	-0.022	-0.046	39.633	-0.021	-0.021	0.000	0.000	0.000	0.000
56	A	50	PRO	0	-0.027	-0.002	38.003	0.011	0.011	0.000	0.000	0.000	0.000
57	A	51	GLU	-1	-0.943	-0.954	37.960	-7.829	-7.829	0.000	0.000	0.000	0.000
58	A	52	ALA	0	-0.014	-0.010	33.018	-0.152	-0.152	0.000	0.000	0.000	0.000
59	A	53	PRO	0	-0.004	0.007	30.435	0.133	0.133	0.000	0.000	0.000	0.000
60	A	54	ALA	0	0.025	0.003	31.381	-0.196	-0.196	0.000	0.000	0.000	0.000
61	A	55	GLY	0	-0.011	-0.016	28.357	-0.104	-0.104	0.000	0.000	0.000	0.000
62	A	56	PHE	0	-0.008	0.008	24.510	-0.404	-0.404	0.000	0.000	0.000	0.000
63	A	57	SER	0	-0.022	-0.018	21.972	0.255	0.255	0.000	0.000	0.000	0.000
64	A	58	GLY	0	0.031	0.031	23.768	-0.224	-0.224	0.000	0.000	0.000	0.000
65	A	59	ALA	0	-0.003	-0.006	24.564	0.468	0.468	0.000	0.000	0.000	0.000
66	A	60	VAL	0	0.009	-0.015	27.153	0.031	0.031	0.000	0.000	0.000	0.000
67	A	61	ASP	-1	-0.912	-0.945	30.681	-8.706	-8.706	0.000	0.000	0.000	0.000
68	A	62	ALA	0	0.008	0.011	33.729	0.037	0.037	0.000	0.000	0.000	0.000
69	A	63	ARG	1	0.901	0.949	36.427	8.389	8.389	0.000	0.000	0.000	0.000
70	A	64	ALA	0	0.019	0.006	40.007	-0.035	-0.035	0.000	0.000	0.000	0.000
71	A	65	ALA	0	-0.030	-0.024	42.447	0.036	0.036	0.000	0.000	0.000	0.000
72	A	66	ASP	-1	-0.804	-0.897	44.382	-6.522	-6.522	0.000	0.000	0.000	0.000
73	A	67	LEU	0	-0.013	-0.007	41.564	0.000	0.000	0.000	0.000	0.000	0.000
74	A	68	SER	0	-0.043	-0.032	44.912	0.052	0.052	0.000	0.000	0.000	0.000
75	A	69	ALA	0	-0.024	-0.002	47.737	0.139	0.139	0.000	0.000	0.000	0.000
76	A	70	PRO	0	0.015	-0.020	47.476	-0.126	-0.126	0.000	0.000	0.000	0.000
77	A	71	GLY	0	0.049	0.039	45.585	-0.024	-0.024	0.000	0.000	0.000	0.000
78	A	72	GLU	-1	-0.930	-0.965	43.034	-7.504	-7.504	0.000	0.000	0.000	0.000
79	A	73	ALA	0	-0.015	0.001	41.415	-0.239	-0.239	0.000	0.000	0.000	0.000
80	A	74	GLU	-1	-0.875	-0.960	40.202	-7.321	-7.321	0.000	0.000	0.000	0.000
81	A	75	LYS	1	0.944	0.990	38.930	7.500	7.500	0.000	0.000	0.000	0.000
82	A	76	LEU	0	-0.056	-0.032	35.200	-0.258	-0.258	0.000	0.000	0.000	0.000
83	A	77	VAL	0	0.010	-0.005	35.342	-0.320	-0.320	0.000	0.000	0.000	0.000
84	A	78	GLU	-1	-0.909	-0.948	34.904	-8.853	-8.853	0.000	0.000	0.000	0.000
85	A	79	ALA	0	-0.074	-0.023	32.351	-0.271	-0.271	0.000	0.000	0.000	0.000
86	A	80	ARG	1	0.727	0.843	30.187	8.952	8.952	0.000	0.000	0.000	0.000
87	A	81	PRO	0	-0.005	0.015	29.424	-0.378	-0.378	0.000	0.000	0.000	0.000
88	A	82	ASP	-1	-0.799	-0.881	25.565	-11.886	-11.886	0.000	0.000	0.000	0.000
89	A	83	VAL	0	-0.034	-0.017	27.800	0.130	0.130	0.000	0.000	0.000	0.000
90	A	84	ILE	0	0.012	0.015	30.474	0.066	0.066	0.000	0.000	0.000	0.000
91	A	85	PHE	0	0.006	-0.006	30.700	0.137	0.137	0.000	0.000	0.000	0.000
92	A	86	HIS	0	-0.008	-0.032	35.810	-0.036	-0.036	0.000	0.000	0.000	0.000
93	A	87	LEU	0	0.004	-0.009	37.499	0.104	0.104	0.000	0.000	0.000	0.000
94	A	88	ALA	0	-0.046	-0.007	41.283	0.168	0.168	0.000	0.000	0.000	0.000
95	A	89	ALA	0	-0.020	-0.021	44.057	0.026	0.026	0.000	0.000	0.000	0.000
96	A	90	ILE	0	-0.004	0.022	47.765	-0.017	-0.017	0.000	0.000	0.000	0.000
97	A	91	VAL	0	0.015	-0.009	50.340	0.018	0.018	0.000	0.000	0.000	0.000
98	A	92	SER	0	0.046	0.004	52.340	0.106	0.106	0.000	0.000	0.000	0.000
99	A	93	GLY	0	-0.002	0.007	55.125	0.079	0.079	0.000	0.000	0.000	0.000
100	A	94	GLU	-1	-0.901	-0.960	54.718	-5.768	-5.768	0.000	0.000	0.000	0.000
101	A	95	ALA	0	-0.021	-0.031	54.820	0.055	0.055	0.000	0.000	0.000	0.000
102	A	96	GLU	-1	-0.903	-0.950	56.880	-5.251	-5.251	0.000	0.000	0.000	0.000
103	A	97	LEU	0	-0.046	-0.023	60.162	0.094	0.094	0.000	0.000	0.000	0.000
104	A	98	ASP	-1	-0.901	-0.938	58.699	-5.292	-5.292	0.000	0.000	0.000	0.000
105	A	99	PHE	0	0.027	0.007	58.834	-0.108	-0.108	0.000	0.000	0.000	0.000
106	A	100	ASP	-1	-0.841	-0.933	58.550	-5.333	-5.333	0.000	0.000	0.000	0.000
107	A	101	LYS	1	0.849	0.946	53.760	5.682	5.682	0.000	0.000	0.000	0.000
108	A	102	GLY	0	0.053	0.004	54.205	-0.134	-0.134	0.000	0.000	0.000	0.000
109	A	103	TYR	0	0.001	-0.003	53.312	-0.177	-0.177	0.000	0.000	0.000	0.000
110	A	104	ARG	1	0.953	0.999	51.994	5.868	5.868	0.000	0.000	0.000	0.000
111	A	105	ILE	0	-0.054	-0.039	48.558	-0.132	-0.132	0.000	0.000	0.000	0.000
112	A	106	ASN	0	-0.040	-0.018	48.644	-0.260	-0.260	0.000	0.000	0.000	0.000
113	A	107	LEU	0	-0.027	-0.013	49.028	-0.098	-0.098	0.000	0.000	0.000	0.000
114	A	108	ASP	-1	-0.869	-0.934	49.088	-6.138	-6.138	0.000	0.000	0.000	0.000
115	A	109	GLY	0	0.031	0.015	47.417	-0.107	-0.107	0.000	0.000	0.000	0.000
116	A	110	THR	0	-0.009	0.006	43.993	-0.228	-0.228	0.000	0.000	0.000	0.000
117	A	111	ARG	1	0.948	0.985	44.622	6.212	6.212	0.000	0.000	0.000	0.000
118	A	112	TYR	0	-0.016	-0.008	45.807	-0.072	-0.072	0.000	0.000	0.000	0.000
119	A	113	LEU	0	0.008	0.012	38.559	-0.131	-0.131	0.000	0.000	0.000	0.000
120	A	114	PHE	0	-0.015	-0.019	40.957	-0.181	-0.181	0.000	0.000	0.000	0.000
121	A	115	ASP	-1	-0.794	-0.886	41.936	-6.960	-6.960	0.000	0.000	0.000	0.000
122	A	116	ALA	0	0.019	0.020	40.874	-0.055	-0.055	0.000	0.000	0.000	0.000
123	A	117	ILE	0	-0.013	-0.004	36.423	-0.163	-0.163	0.000	0.000	0.000	0.000
124	A	118	ARG	1	0.870	0.946	38.400	6.931	6.931	0.000	0.000	0.000	0.000
125	A	119	ILE	0	-0.041	-0.020	40.383	-0.048	-0.048	0.000	0.000	0.000	0.000
126	A	120	ALA	0	0.015	0.008	36.015	-0.045	-0.045	0.000	0.000	0.000	0.000
127	A	121	ASN	0	-0.058	-0.031	35.142	0.023	0.023	0.000	0.000	0.000	0.000
128	A	122	GLY	0	-0.024	-0.012	36.845	-0.103	-0.103	0.000	0.000	0.000	0.000
129	A	123	LYS	1	0.888	0.953	37.013	8.464	8.464	0.000	0.000	0.000	0.000
130	A	124	ASP	-1	-0.850	-0.932	32.801	-9.581	-9.581	0.000	0.000	0.000	0.000
131	A	125	GLY	0	0.022	0.027	32.317	-0.334	-0.334	0.000	0.000	0.000	0.000
132	A	126	TYR	0	-0.068	-0.062	30.957	-0.053	-0.053	0.000	0.000	0.000	0.000
133	A	127	LYS	1	0.954	0.973	31.407	9.761	9.761	0.000	0.000	0.000	0.000
134	A	128	PRO	0	0.001	0.033	30.893	-0.260	-0.260	0.000	0.000	0.000	0.000
135	A	129	ARG	1	0.853	0.936	30.448	10.322	10.322	0.000	0.000	0.000	0.000
136	A	130	VAL	0	-0.014	-0.004	32.224	0.026	0.026	0.000	0.000	0.000	0.000
137	A	131	VAL	0	-0.015	-0.007	33.727	0.136	0.136	0.000	0.000	0.000	0.000
138	A	132	PHE	0	0.022	0.003	36.562	0.071	0.071	0.000	0.000	0.000	0.000
139	A	133	THR	0	-0.002	0.013	40.164	-0.007	-0.007	0.000	0.000	0.000	0.000
140	A	134	SER	0	-0.013	-0.050	42.302	0.206	0.206	0.000	0.000	0.000	0.000
141	A	135	SER	0	-0.015	-0.020	45.553	-0.002	-0.002	0.000	0.000	0.000	0.000
142	A	136	ILE	0	0.023	0.007	47.977	0.053	0.053	0.000	0.000	0.000	0.000
143	A	137	ALA	0	0.007	0.000	50.482	0.118	0.118	0.000	0.000	0.000	0.000
144	A	138	VAL	0	-0.043	-0.013	49.874	0.116	0.116	0.000	0.000	0.000	0.000
145	A	139	PHE	0	-0.050	-0.039	50.163	0.043	0.043	0.000	0.000	0.000	0.000
146	A	140	GLY	0	0.014	0.006	55.158	0.007	0.007	0.000	0.000	0.000	0.000
147	A	141	ALA	0	-0.039	0.013	58.865	0.004	0.004	0.000	0.000	0.000	0.000
148	A	142	PRO	0	0.017	-0.001	61.771	0.034	0.034	0.000	0.000	0.000	0.000
149	A	143	LEU	0	0.020	-0.013	56.722	-0.064	-0.064	0.000	0.000	0.000	0.000
150	A	144	PRO	0	-0.001	0.020	57.378	0.065	0.065	0.000	0.000	0.000	0.000
151	A	145	TYR	0	0.002	0.000	54.652	-0.128	-0.128	0.000	0.000	0.000	0.000
152	A	146	PRO	0	-0.033	-0.022	53.279	0.070	0.070	0.000	0.000	0.000	0.000
153	A	147	ILE	0	-0.002	-0.012	53.017	0.061	0.061	0.000	0.000	0.000	0.000
154	A	148	PRO	0	0.035	0.024	52.096	-0.134	-0.134	0.000	0.000	0.000	0.000
155	A	149	ASP	-1	-0.812	-0.919	46.703	-6.853	-6.853	0.000	0.000	0.000	0.000
156	A	150	GLU	-1	-0.999	-1.006	49.621	-6.355	-6.355	0.000	0.000	0.000	0.000
157	A	151	PHE	0	-0.021	-0.003	51.929	0.117	0.117	0.000	0.000	0.000	0.000
158	A	152	HIS	0	-0.013	-0.006	53.363	-0.027	-0.027	0.000	0.000	0.000	0.000
159	A	153	THR	0	-0.015	-0.014	51.475	-0.016	-0.016	0.000	0.000	0.000	0.000
160	A	154	THR	0	0.002	0.000	54.868	0.022	0.022	0.000	0.000	0.000	0.000
161	A	155	PRO	0	-0.041	0.011	55.179	0.072	0.072	0.000	0.000	0.000	0.000
162	A	156	LEU	0	0.006	-0.003	57.557	0.067	0.067	0.000	0.000	0.000	0.000
163	A	157	THR	0	0.023	0.026	56.652	0.000	0.000	0.000	0.000	0.000	0.000
164	A	158	SER	0	0.057	0.019	57.605	-0.052	-0.052	0.000	0.000	0.000	0.000
165	A	159	TYR	0	-0.024	0.003	48.595	-0.126	-0.126	0.000	0.000	0.000	0.000
166	A	160	GLY	0	0.011	-0.004	52.660	-0.130	-0.130	0.000	0.000	0.000	0.000
167	A	161	THR	0	0.025	-0.004	53.203	-0.073	-0.073	0.000	0.000	0.000	0.000
168	A	162	GLN	0	0.016	0.005	51.609	-0.166	-0.166	0.000	0.000	0.000	0.000
169	A	163	LYS	1	0.879	0.958	45.591	6.727	6.727	0.000	0.000	0.000	0.000
170	A	164	ALA	0	0.062	0.030	48.745	-0.146	-0.146	0.000	0.000	0.000	0.000
171	A	165	ILE	0	0.006	0.003	50.453	-0.064	-0.064	0.000	0.000	0.000	0.000
172	A	166	CYS	0	-0.048	-0.018	46.099	-0.108	-0.108	0.000	0.000	0.000	0.000
173	A	167	GLU	-1	-0.745	-0.806	45.569	-6.873	-6.873	0.000	0.000	0.000	0.000
174	A	168	LEU	0	0.003	0.008	45.893	-0.141	-0.141	0.000	0.000	0.000	0.000
175	A	169	LEU	0	0.000	0.004	46.402	-0.077	-0.077	0.000	0.000	0.000	0.000
176	A	170	LEU	0	0.000	0.016	40.091	-0.131	-0.131	0.000	0.000	0.000	0.000
177	A	171	SER	0	-0.023	-0.024	42.232	-0.191	-0.191	0.000	0.000	0.000	0.000
178	A	172	ASP	-1	-0.873	-0.930	43.487	-6.891	-6.891	0.000	0.000	0.000	0.000
179	A	173	TYR	0	-0.046	-0.075	41.566	-0.024	-0.024	0.000	0.000	0.000	0.000
180	A	174	SER	0	-0.017	-0.002	39.154	-0.247	-0.247	0.000	0.000	0.000	0.000
181	A	175	ARG	1	0.829	0.925	39.378	6.819	6.819	0.000	0.000	0.000	0.000
182	A	176	ARG	1	0.863	0.930	41.322	6.898	6.898	0.000	0.000	0.000	0.000
183	A	177	GLY	0	0.004	0.015	37.884	-0.036	-0.036	0.000	0.000	0.000	0.000
184	A	178	PHE	0	-0.009	-0.014	37.058	-0.091	-0.091	0.000	0.000	0.000	0.000
185	A	179	PHE	0	0.029	-0.003	35.263	-0.115	-0.115	0.000	0.000	0.000	0.000
186	A	180	ASP	-1	-0.902	-0.940	32.016	-9.482	-9.482	0.000	0.000	0.000	0.000
187	A	181	GLY	0	0.002	-0.003	34.942	-0.121	-0.121	0.000	0.000	0.000	0.000
188	A	182	ILE	0	-0.023	-0.014	35.221	0.035	0.035	0.000	0.000	0.000	0.000
189	A	183	GLY	0	0.020	0.017	38.276	-0.002	-0.002	0.000	0.000	0.000	0.000
190	A	184	ILE	0	-0.014	-0.021	37.614	0.017	0.017	0.000	0.000	0.000	0.000
191	A	185	ARG	1	0.824	0.875	41.461	6.760	6.760	0.000	0.000	0.000	0.000
192	A	186	LEU	0	-0.017	-0.007	41.298	-0.007	-0.007	0.000	0.000	0.000	0.000
193	A	187	PRO	0	0.022	0.012	44.494	0.163	0.163	0.000	0.000	0.000	0.000
194	A	188	THR	0	-0.011	-0.031	47.275	-0.065	-0.065	0.000	0.000	0.000	0.000
195	A	189	ILE	0	-0.074	-0.034	44.174	-0.084	-0.084	0.000	0.000	0.000	0.000
196	A	190	CYS	0	-0.064	-0.003	46.985	0.156	0.156	0.000	0.000	0.000	0.000
197	A	191	ILE	0	0.068	0.027	46.808	-0.105	-0.105	0.000	0.000	0.000	0.000
198	A	192	ARG	1	0.928	0.950	46.460	6.452	6.452	0.000	0.000	0.000	0.000
199	A	193	PRO	0	0.065	0.037	43.732	0.154	0.154	0.000	0.000	0.000	0.000
200	A	194	GLY	0	-0.048	-0.026	46.968	0.026	0.026	0.000	0.000	0.000	0.000
201	A	195	LYS	1	0.987	0.994	48.966	6.342	6.342	0.000	0.000	0.000	0.000
202	A	196	PRO	0	0.036	0.011	52.633	-0.068	-0.068	0.000	0.000	0.000	0.000
203	A	197	ASN	0	-0.074	-0.029	52.802	0.028	0.028	0.000	0.000	0.000	0.000
204	A	198	ALA	0	0.047	0.009	54.925	0.030	0.030	0.000	0.000	0.000	0.000
205	A	199	ALA	0	-0.022	0.003	55.562	0.075	0.075	0.000	0.000	0.000	0.000
206	A	200	ALA	0	0.084	0.039	57.495	-0.011	-0.011	0.000	0.000	0.000	0.000
207	A	201	SER	0	0.026	0.011	55.160	0.047	0.047	0.000	0.000	0.000	0.000
208	A	202	GLY	0	0.002	0.004	54.953	-0.081	-0.081	0.000	0.000	0.000	0.000
209	A	203	PHE	0	0.014	-0.005	55.446	-0.077	-0.077	0.000	0.000	0.000	0.000
210	A	204	PHE	0	0.007	0.013	54.027	-0.027	-0.027	0.000	0.000	0.000	0.000
211	A	205	SER	0	0.060	0.015	50.974	-0.140	-0.140	0.000	0.000	0.000	0.000
212	A	206	ASN	0	0.026	0.024	53.028	-0.130	-0.130	0.000	0.000	0.000	0.000
213	A	207	ILE	0	-0.007	-0.006	55.697	0.011	0.011	0.000	0.000	0.000	0.000
214	A	208	LEU	0	-0.005	0.002	51.804	0.002	0.002	0.000	0.000	0.000	0.000
215	A	209	ARG	1	0.736	0.822	50.142	6.035	6.035	0.000	0.000	0.000	0.000
216	A	210	GLU	-1	-0.759	-0.863	52.360	-5.872	-5.872	0.000	0.000	0.000	0.000
217	A	211	PRO	0	0.004	0.021	55.421	-0.005	-0.005	0.000	0.000	0.000	0.000
218	A	212	LEU	0	-0.020	-0.008	49.801	0.006	0.006	0.000	0.000	0.000	0.000
219	A	213	VAL	0	-0.063	-0.023	50.995	-0.078	-0.078	0.000	0.000	0.000	0.000
220	A	214	GLY	0	-0.066	-0.037	53.775	0.058	0.058	0.000	0.000	0.000	0.000
221	A	215	GLN	0	-0.032	-0.017	54.990	0.138	0.138	0.000	0.000	0.000	0.000
222	A	216	GLU	-1	-0.879	-0.946	58.775	-4.925	-4.925	0.000	0.000	0.000	0.000
223	A	217	ALA	0	-0.032	-0.015	58.653	-0.070	-0.070	0.000	0.000	0.000	0.000
224	A	218	VAL	0	-0.001	0.018	60.774	0.051	0.051	0.000	0.000	0.000	0.000
225	A	219	LEU	0	-0.032	-0.019	61.139	-0.102	-0.102	0.000	0.000	0.000	0.000
226	A	220	PRO	0	-0.006	0.002	62.252	0.082	0.082	0.000	0.000	0.000	0.000
227	A	221	VAL	0	0.001	-0.006	62.009	0.068	0.068	0.000	0.000	0.000	0.000
228	A	222	PRO	0	0.027	-0.002	64.953	-0.016	-0.016	0.000	0.000	0.000	0.000
229	A	223	GLU	-1	-0.860	-0.953	63.018	-5.067	-5.067	0.000	0.000	0.000	0.000
230	A	224	SER	0	-0.022	-0.004	62.189	-0.089	-0.089	0.000	0.000	0.000	0.000
231	A	225	ILE	0	-0.005	0.008	59.818	-0.048	-0.048	0.000	0.000	0.000	0.000
232	A	226	ARG	1	0.942	0.966	56.251	5.520	5.520	0.000	0.000	0.000	0.000
233	A	227	HIS	0	-0.066	0.007	54.043	-0.037	-0.037	0.000	0.000	0.000	0.000
234	A	228	TRP	0	0.057	0.027	47.195	0.010	0.010	0.000	0.000	0.000	0.000
235	A	229	HIS	0	0.030	0.000	49.043	-0.099	-0.099	0.000	0.000	0.000	0.000
236	A	230	ALA	0	0.020	0.004	43.350	-0.081	-0.081	0.000	0.000	0.000	0.000
237	A	231	SER	0	0.003	-0.024	41.710	0.029	0.029	0.000	0.000	0.000	0.000
238	A	232	PRO	0	-0.008	-0.026	41.259	-0.121	-0.121	0.000	0.000	0.000	0.000
239	A	233	ARG	1	0.888	0.952	36.267	8.110	8.110	0.000	0.000	0.000	0.000
240	A	234	SER	0	0.022	-0.006	37.208	-0.325	-0.325	0.000	0.000	0.000	0.000
241	A	235	ALA	0	-0.026	-0.004	38.507	-0.119	-0.119	0.000	0.000	0.000	0.000
242	A	236	VAL	0	-0.005	-0.011	33.960	-0.125	-0.125	0.000	0.000	0.000	0.000
243	A	237	GLY	0	-0.002	-0.003	33.998	-0.276	-0.276	0.000	0.000	0.000	0.000
244	A	238	PHE	0	0.011	-0.010	34.374	-0.187	-0.187	0.000	0.000	0.000	0.000
245	A	239	LEU	0	-0.017	-0.005	35.072	-0.082	-0.082	0.000	0.000	0.000	0.000
246	A	240	ILE	0	0.021	0.007	29.033	-0.179	-0.179	0.000	0.000	0.000	0.000
247	A	241	HIS	0	-0.035	-0.025	30.616	-0.476	-0.476	0.000	0.000	0.000	0.000
248	A	242	GLY	0	0.016	-0.006	32.126	-0.126	-0.126	0.000	0.000	0.000	0.000
249	A	243	ALA	0	-0.010	-0.009	29.984	0.013	0.013	0.000	0.000	0.000	0.000
250	A	244	MET	0	-0.013	-0.005	24.334	-0.342	-0.342	0.000	0.000	0.000	0.000
251	A	245	ILE	0	-0.058	0.000	28.797	-0.189	-0.189	0.000	0.000	0.000	0.000
252	A	246	ASP	-1	-0.819	-0.919	30.082	-10.157	-10.157	0.000	0.000	0.000	0.000
253	A	247	VAL	0	0.021	-0.012	31.367	0.336	0.336	0.000	0.000	0.000	0.000
254	A	248	GLU	-1	-0.919	-0.957	33.220	-8.551	-8.551	0.000	0.000	0.000	0.000
255	A	249	LYS	1	0.874	0.947	32.349	9.404	9.404	0.000	0.000	0.000	0.000
256	A	250	VAL	0	-0.047	-0.007	35.733	0.268	0.268	0.000	0.000	0.000	0.000
257	A	251	GLY	0	0.052	0.028	37.794	0.281	0.281	0.000	0.000	0.000	0.000
258	A	252	PRO	0	0.002	-0.024	39.787	-0.025	-0.025	0.000	0.000	0.000	0.000
259	A	253	ARG	1	0.952	0.980	42.249	6.737	6.737	0.000	0.000	0.000	0.000
260	A	254	ARG	1	0.947	0.968	36.960	8.399	8.399	0.000	0.000	0.000	0.000
261	A	255	ASN	0	-0.037	-0.006	41.148	-0.224	-0.224	0.000	0.000	0.000	0.000
262	A	256	LEU	0	-0.003	0.001	39.207	0.135	0.135	0.000	0.000	0.000	0.000
263	A	257	SER	0	0.016	-0.008	43.460	-0.003	-0.003	0.000	0.000	0.000	0.000
264	A	258	MET	0	-0.030	0.026	39.972	-0.151	-0.151	0.000	0.000	0.000	0.000
265	A	259	PRO	0	-0.010	-0.014	41.121	0.203	0.203	0.000	0.000	0.000	0.000
266	A	260	GLY	0	0.018	-0.006	44.298	-0.070	-0.070	0.000	0.000	0.000	0.000
267	A	261	LEU	0	-0.019	0.017	46.043	0.023	0.023	0.000	0.000	0.000	0.000
268	A	262	SER	0	-0.051	-0.029	49.090	0.094	0.094	0.000	0.000	0.000	0.000
269	A	263	ALA	0	0.001	0.001	52.760	-0.004	-0.004	0.000	0.000	0.000	0.000
270	A	264	THR	0	-0.033	-0.020	54.851	0.053	0.053	0.000	0.000	0.000	0.000
271	A	265	VAL	0	0.037	0.019	57.314	-0.071	-0.071	0.000	0.000	0.000	0.000
272	A	266	GLY	0	0.011	0.000	59.014	-0.023	-0.023	0.000	0.000	0.000	0.000
273	A	267	GLU	-1	-0.890	-0.953	55.848	-5.679	-5.679	0.000	0.000	0.000	0.000
274	A	268	GLN	0	-0.036	-0.018	53.638	0.009	0.009	0.000	0.000	0.000	0.000
275	A	269	ILE	0	-0.009	-0.006	55.589	-0.056	-0.056	0.000	0.000	0.000	0.000
276	A	270	GLU	-1	-0.870	-0.921	57.491	-5.389	-5.389	0.000	0.000	0.000	0.000
277	A	271	ALA	0	0.008	0.008	52.464	-0.036	-0.036	0.000	0.000	0.000	0.000
278	A	272	LEU	0	-0.001	-0.013	53.887	-0.078	-0.078	0.000	0.000	0.000	0.000
279	A	273	ARG	1	0.872	0.932	55.208	5.165	5.165	0.000	0.000	0.000	0.000
280	A	274	LYS	1	0.886	0.960	51.993	6.091	6.091	0.000	0.000	0.000	0.000
281	A	275	VAL	0	-0.055	-0.022	49.587	-0.057	-0.057	0.000	0.000	0.000	0.000
282	A	276	ALA	0	-0.011	-0.011	52.616	-0.053	-0.053	0.000	0.000	0.000	0.000
283	A	277	GLY	0	-0.008	0.009	54.481	0.063	0.063	0.000	0.000	0.000	0.000
284	A	278	GLU	-1	-0.876	-0.971	58.033	-5.078	-5.078	0.000	0.000	0.000	0.000
285	A	279	LYS	1	0.954	0.969	56.875	5.576	5.576	0.000	0.000	0.000	0.000
286	A	280	ALA	0	0.018	0.018	56.961	0.023	0.023	0.000	0.000	0.000	0.000
287	A	281	VAL	0	0.021	0.010	58.920	0.020	0.020	0.000	0.000	0.000	0.000
288	A	282	ALA	0	-0.038	-0.024	60.826	0.052	0.052	0.000	0.000	0.000	0.000
289	A	283	LEU	0	-0.019	0.014	59.164	0.058	0.058	0.000	0.000	0.000	0.000
290	A	284	ILE	0	-0.043	-0.016	58.888	0.001	0.001	0.000	0.000	0.000	0.000
291	A	285	ARG	1	0.880	0.936	62.643	4.943	4.943	0.000	0.000	0.000	0.000
292	A	286	ARG	1	0.924	0.957	63.613	4.913	4.913	0.000	0.000	0.000	0.000
293	A	287	GLU	-1	-0.858	-0.926	66.949	-4.624	-4.624	0.000	0.000	0.000	0.000
294	A	288	PRO	0	-0.019	-0.004	67.867	-0.059	-0.059	0.000	0.000	0.000	0.000
295	A	289	ASN	0	0.040	0.012	66.688	0.038	0.038	0.000	0.000	0.000	0.000
296	A	290	GLU	-1	-0.902	-0.969	67.837	-4.407	-4.407	0.000	0.000	0.000	0.000
297	A	291	MET	0	-0.014	-0.002	67.878	-0.012	-0.012	0.000	0.000	0.000	0.000
298	A	292	ILE	0	-0.002	-0.008	62.261	-0.055	-0.055	0.000	0.000	0.000	0.000
299	A	293	MET	0	-0.016	-0.005	64.200	-0.063	-0.063	0.000	0.000	0.000	0.000
300	A	294	ARG	1	0.984	1.007	65.889	4.695	4.695	0.000	0.000	0.000	0.000
301	A	295	MET	0	-0.047	-0.024	61.036	-0.018	-0.018	0.000	0.000	0.000	0.000
302	A	296	CYS	0	-0.054	-0.017	61.316	-0.102	-0.102	0.000	0.000	0.000	0.000
303	A	297	GLU	-1	-0.911	-0.951	61.350	-4.832	-4.832	0.000	0.000	0.000	0.000
304	A	298	GLY	0	-0.034	-0.009	61.213	-0.030	-0.030	0.000	0.000	0.000	0.000
305	A	299	TRP	0	-0.043	-0.020	56.964	-0.099	-0.099	0.000	0.000	0.000	0.000
306	A	300	ALA	0	0.024	0.014	53.948	0.038	0.038	0.000	0.000	0.000	0.000
307	A	301	PRO	0	0.049	0.044	55.506	-0.065	-0.065	0.000	0.000	0.000	0.000
308	A	302	GLY	0	0.013	-0.012	52.616	-0.061	-0.061	0.000	0.000	0.000	0.000
309	A	303	PHE	0	-0.016	0.004	49.381	0.075	0.075	0.000	0.000	0.000	0.000
310	A	304	GLU	-1	-0.886	-0.953	49.833	-6.180	-6.180	0.000	0.000	0.000	0.000
311	A	305	ALA	0	-0.043	-0.019	44.886	-0.107	-0.107	0.000	0.000	0.000	0.000
312	A	306	LYS	1	0.958	0.989	44.546	6.351	6.351	0.000	0.000	0.000	0.000
313	A	307	ARG	1	0.916	0.956	41.734	7.236	7.236	0.000	0.000	0.000	0.000
314	A	308	ALA	0	-0.010	-0.001	40.417	-0.217	-0.217	0.000	0.000	0.000	0.000
315	A	309	ARG	1	0.953	0.967	39.324	6.864	6.864	0.000	0.000	0.000	0.000
316	A	310	GLU	-1	-0.948	-0.965	39.136	-7.547	-7.547	0.000	0.000	0.000	0.000
317	A	311	LEU	0	-0.076	-0.036	36.444	-0.246	-0.246	0.000	0.000	0.000	0.000
318	A	312	GLY	0	0.004	0.021	34.715	-0.314	-0.314	0.000	0.000	0.000	0.000
319	A	313	PHE	0	-0.048	-0.011	35.436	-0.136	-0.136	0.000	0.000	0.000	0.000
320	A	314	THR	0	-0.025	-0.024	36.535	0.173	0.173	0.000	0.000	0.000	0.000
321	A	315	ALA	0	-0.019	-0.014	39.091	-0.036	-0.036	0.000	0.000	0.000	0.000
322	A	316	GLU	-1	-0.726	-0.809	41.596	-7.531	-7.531	0.000	0.000	0.000	0.000
323	A	317	SER	0	-0.052	-0.027	43.949	0.121	0.121	0.000	0.000	0.000	0.000
324	A	318	SER	0	0.025	0.010	46.651	0.173	0.173	0.000	0.000	0.000	0.000
325	A	319	PHE	0	0.077	-0.001	47.957	-0.105	-0.105	0.000	0.000	0.000	0.000
326	A	320	GLU	-1	-0.838	-0.926	49.141	-6.185	-6.185	0.000	0.000	0.000	0.000
327	A	321	GLU	-1	-0.857	-0.919	44.131	-7.323	-7.323	0.000	0.000	0.000	0.000
328	A	322	ILE	0	-0.015	-0.008	44.720	-0.130	-0.130	0.000	0.000	0.000	0.000
329	A	323	ILE	0	-0.025	-0.015	45.988	-0.069	-0.069	0.000	0.000	0.000	0.000
330	A	324	GLN	0	0.004	-0.009	43.997	-0.153	-0.153	0.000	0.000	0.000	0.000
331	A	325	VAL	0	-0.039	-0.002	40.688	-0.133	-0.133	0.000	0.000	0.000	0.000
332	A	326	HIS	0	-0.008	-0.002	42.200	-0.115	-0.115	0.000	0.000	0.000	0.000
333	A	327	ILE	0	0.000	-0.007	44.421	-0.023	-0.023	0.000	0.000	0.000	0.000
334	A	328	GLU	-1	-0.951	-0.974	37.884	-8.153	-8.153	0.000	0.000	0.000	0.000
335	A	329	ASP	-1	-0.862	-0.931	38.488	-8.328	-8.328	0.000	0.000	0.000	0.000
336	A	330	GLU	-1	-0.912	-0.957	40.421	-7.502	-7.502	0.000	0.000	0.000	0.000
337	A	331	LEU	0	-0.080	-0.035	43.380	0.101	0.101	0.000	0.000	0.000	0.000
338	A	332	GLY	0	0.009	0.014	41.494	0.082	0.082	0.000	0.000	0.000	0.000
339	A	333	GLY	0	0.043	0.022	42.345	-0.044	-0.044	0.000	0.000	0.000	0.000
340	A	334	SER	0	-0.043	-0.019	43.129	0.159	0.159	0.000	0.000	0.000	0.000
341	A	335	LEU	0	0.017	0.019	46.648	0.029	0.029	0.000	0.000	0.000	0.000
342	A	336	LYS	1	0.900	0.947	49.311	6.063	6.063	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:-5:HIS)