FMO DATABASE

FMODB ID: LZKN9

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	OptAll
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	342
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-5117099.818739
FMO2-HF: Nuclear repulsion	4987208.327209
FMO2-HF: Total energy	-129891.49153
FMO2-MP2: Total energy	-130272.460912

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.
-151.003	-144.227	16.848	-12.012	-11.614	-0.14

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 : 0.853 / q_NPA : 0.923

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	-0.018	-0.001	3.408	1.252	4.609	0.006	-1.627	-1.737	0.003
4	A	-2	SER	0	0.007	-0.021	1.772	-38.081	-39.039	11.036	-5.357	-4.722	-0.065
5	A	-1	SER	0	-0.026	-0.012	4.154	7.335	7.529	0.000	-0.052	-0.142	0.000
6	A	0	GLY	0	0.026	0.010	6.463	5.183	5.183	0.000	0.000	0.000	0.000
7	A	1	ARG	1	0.914	0.957	6.679	18.237	18.237	0.000	0.000	0.000	0.000
8	A	2	GLU	-1	-0.744	-0.857	2.274	-117.786	-113.603	5.806	-4.976	-5.013	-0.078
9	A	3	ASN	0	-0.083	-0.038	6.578	-1.923	-1.923	0.000	0.000	0.000	0.000
10	A	4	LEU	0	0.012	0.006	8.935	1.833	1.833	0.000	0.000	0.000	0.000
11	A	5	TYR	0	-0.025	0.002	11.561	1.648	1.648	0.000	0.000	0.000	0.000
12	A	6	PHE	0	-0.036	-0.019	12.373	-1.832	-1.832	0.000	0.000	0.000	0.000
13	A	7	GLN	0	0.032	0.012	14.949	-0.374	-0.374	0.000	0.000	0.000	0.000
14	A	8	GLY	0	0.033	0.009	16.475	0.454	0.454	0.000	0.000	0.000	0.000
15	A	9	MET	0	-0.047	-0.007	19.169	0.411	0.411	0.000	0.000	0.000	0.000
16	A	10	HIS	0	0.020	0.033	22.938	0.301	0.301	0.000	0.000	0.000	0.000
17	A	11	ILE	0	0.009	0.004	25.992	0.241	0.241	0.000	0.000	0.000	0.000
18	A	12	ALA	0	0.011	0.001	28.642	0.142	0.142	0.000	0.000	0.000	0.000
19	A	13	ILE	0	-0.025	-0.014	31.890	0.019	0.019	0.000	0.000	0.000	0.000
20	A	14	ILE	0	0.029	0.016	35.117	0.105	0.105	0.000	0.000	0.000	0.000
21	A	15	GLY	0	0.007	0.002	38.857	0.078	0.078	0.000	0.000	0.000	0.000
22	A	16	ALA	0	-0.040	-0.030	36.833	-0.029	-0.029	0.000	0.000	0.000	0.000
23	A	17	ALA	0	0.023	0.017	38.522	-0.103	-0.103	0.000	0.000	0.000	0.000
24	A	18	GLY	0	0.067	0.033	41.203	0.142	0.142	0.000	0.000	0.000	0.000
25	A	19	MET	0	-0.084	-0.032	40.690	-0.230	-0.230	0.000	0.000	0.000	0.000
26	A	20	VAL	0	0.058	0.011	38.270	-0.141	-0.141	0.000	0.000	0.000	0.000
27	A	21	GLY	0	0.070	0.045	37.188	-0.242	-0.242	0.000	0.000	0.000	0.000
28	A	22	ARG	1	0.894	0.959	35.826	7.336	7.336	0.000	0.000	0.000	0.000
29	A	23	LYS	1	0.855	0.907	35.206	7.649	7.649	0.000	0.000	0.000	0.000
30	A	24	LEU	0	-0.005	0.005	32.051	-0.245	-0.245	0.000	0.000	0.000	0.000
31	A	25	THR	0	-0.013	-0.028	31.494	-0.381	-0.381	0.000	0.000	0.000	0.000
32	A	26	GLN	0	0.003	-0.007	30.364	-0.285	-0.285	0.000	0.000	0.000	0.000
33	A	27	ARG	1	0.840	0.913	27.725	10.401	10.401	0.000	0.000	0.000	0.000
34	A	28	LEU	0	0.004	-0.009	27.071	-0.376	-0.376	0.000	0.000	0.000	0.000
35	A	29	VAL	0	-0.024	-0.003	25.700	-0.511	-0.511	0.000	0.000	0.000	0.000
36	A	30	LYS	1	0.838	0.909	25.355	10.917	10.917	0.000	0.000	0.000	0.000
37	A	31	ASP	-1	-0.802	-0.872	24.263	-11.642	-11.642	0.000	0.000	0.000	0.000
38	A	32	GLY	0	0.019	0.025	21.606	-0.634	-0.634	0.000	0.000	0.000	0.000
39	A	33	SER	0	-0.079	-0.044	19.506	-0.687	-0.687	0.000	0.000	0.000	0.000
40	A	34	LEU	0	0.007	0.003	21.565	0.594	0.594	0.000	0.000	0.000	0.000
41	A	35	GLY	0	0.018	-0.001	22.129	0.052	0.052	0.000	0.000	0.000	0.000
42	A	36	GLY	0	0.027	0.007	17.994	-0.384	-0.384	0.000	0.000	0.000	0.000
43	A	37	LYS	1	0.803	0.900	16.946	13.446	13.446	0.000	0.000	0.000	0.000
44	A	38	PRO	0	0.048	0.018	16.032	0.824	0.824	0.000	0.000	0.000	0.000
45	A	39	VAL	0	-0.003	0.004	19.149	0.269	0.269	0.000	0.000	0.000	0.000
46	A	40	GLU	-1	-0.890	-0.939	18.231	-16.156	-16.156	0.000	0.000	0.000	0.000
47	A	41	LYS	1	0.772	0.880	22.425	10.472	10.472	0.000	0.000	0.000	0.000
48	A	42	PHE	0	0.020	0.015	26.278	0.023	0.023	0.000	0.000	0.000	0.000
49	A	43	THR	0	-0.025	-0.030	29.535	0.142	0.142	0.000	0.000	0.000	0.000
50	A	44	LEU	0	-0.055	-0.024	32.720	0.013	0.013	0.000	0.000	0.000	0.000
51	A	45	ILE	0	0.063	0.032	35.669	0.134	0.134	0.000	0.000	0.000	0.000
52	A	46	ASP	-1	-0.811	-0.908	39.151	-7.351	-7.351	0.000	0.000	0.000	0.000
53	A	47	VAL	0	0.036	0.020	42.448	0.018	0.018	0.000	0.000	0.000	0.000
54	A	48	PHE	0	-0.027	-0.006	44.204	0.158	0.158	0.000	0.000	0.000	0.000
55	A	49	GLN	0	-0.015	-0.041	39.499	-0.023	-0.023	0.000	0.000	0.000	0.000
56	A	50	PRO	0	-0.026	-0.006	37.955	0.009	0.009	0.000	0.000	0.000	0.000
57	A	51	GLU	-1	-0.933	-0.955	37.879	-7.863	-7.863	0.000	0.000	0.000	0.000
58	A	52	ALA	0	-0.003	-0.005	33.250	-0.181	-0.181	0.000	0.000	0.000	0.000
59	A	53	PRO	0	-0.021	-0.004	30.256	0.125	0.125	0.000	0.000	0.000	0.000
60	A	54	ALA	0	0.046	0.006	30.870	-0.289	-0.289	0.000	0.000	0.000	0.000
61	A	55	GLY	0	-0.014	-0.009	28.561	-0.063	-0.063	0.000	0.000	0.000	0.000
62	A	56	PHE	0	-0.030	0.001	24.055	-0.445	-0.445	0.000	0.000	0.000	0.000
63	A	57	SER	0	-0.023	-0.015	22.210	0.228	0.228	0.000	0.000	0.000	0.000
64	A	58	GLY	0	0.047	0.037	23.738	-0.335	-0.335	0.000	0.000	0.000	0.000
65	A	59	ALA	0	-0.010	-0.012	24.440	0.507	0.507	0.000	0.000	0.000	0.000
66	A	60	VAL	0	0.001	-0.019	27.228	0.023	0.023	0.000	0.000	0.000	0.000
67	A	61	ASP	-1	-0.842	-0.892	30.730	-8.936	-8.936	0.000	0.000	0.000	0.000
68	A	62	ALA	0	0.022	0.018	33.666	0.053	0.053	0.000	0.000	0.000	0.000
69	A	63	ARG	1	0.831	0.910	36.327	8.464	8.464	0.000	0.000	0.000	0.000
70	A	64	ALA	0	0.027	0.007	39.873	-0.013	-0.013	0.000	0.000	0.000	0.000
71	A	65	ALA	0	-0.029	-0.021	42.047	0.037	0.037	0.000	0.000	0.000	0.000
72	A	66	ASP	-1	-0.769	-0.838	43.979	-6.600	-6.600	0.000	0.000	0.000	0.000
73	A	67	LEU	0	-0.017	-0.013	41.215	-0.028	-0.028	0.000	0.000	0.000	0.000
74	A	68	SER	0	-0.042	-0.042	44.415	0.027	0.027	0.000	0.000	0.000	0.000
75	A	69	ALA	0	-0.020	-0.005	46.706	0.151	0.151	0.000	0.000	0.000	0.000
76	A	70	PRO	0	0.017	-0.012	46.601	-0.144	-0.144	0.000	0.000	0.000	0.000
77	A	71	GLY	0	0.041	0.039	44.633	0.001	0.001	0.000	0.000	0.000	0.000
78	A	72	GLU	-1	-0.792	-0.884	41.529	-7.855	-7.855	0.000	0.000	0.000	0.000
79	A	73	ALA	0	0.012	0.016	40.583	-0.245	-0.245	0.000	0.000	0.000	0.000
80	A	74	GLU	-1	-0.843	-0.941	39.461	-7.495	-7.495	0.000	0.000	0.000	0.000
81	A	75	LYS	1	0.812	0.896	38.553	7.481	7.481	0.000	0.000	0.000	0.000
82	A	76	LEU	0	-0.047	-0.024	34.862	-0.256	-0.256	0.000	0.000	0.000	0.000
83	A	77	VAL	0	0.001	0.000	34.754	-0.333	-0.333	0.000	0.000	0.000	0.000
84	A	78	GLU	-1	-0.776	-0.866	34.113	-9.190	-9.190	0.000	0.000	0.000	0.000
85	A	79	ALA	0	-0.035	-0.003	32.264	-0.254	-0.254	0.000	0.000	0.000	0.000
86	A	80	ARG	1	0.683	0.787	29.441	9.137	9.137	0.000	0.000	0.000	0.000
87	A	81	PRO	0	-0.006	0.012	28.654	-0.413	-0.413	0.000	0.000	0.000	0.000
88	A	82	ASP	-1	-0.760	-0.865	24.164	-12.670	-12.670	0.000	0.000	0.000	0.000
89	A	83	VAL	0	-0.024	-0.017	27.077	0.182	0.182	0.000	0.000	0.000	0.000
90	A	84	ILE	0	0.004	0.009	29.824	0.072	0.072	0.000	0.000	0.000	0.000
91	A	85	PHE	0	0.004	-0.009	29.949	0.104	0.104	0.000	0.000	0.000	0.000
92	A	86	HIS	0	0.012	-0.018	35.217	-0.004	-0.004	0.000	0.000	0.000	0.000
93	A	87	LEU	0	0.018	-0.009	37.048	0.102	0.102	0.000	0.000	0.000	0.000
94	A	88	ALA	0	-0.040	-0.004	40.701	0.196	0.196	0.000	0.000	0.000	0.000
95	A	89	ALA	0	-0.028	-0.028	43.522	0.023	0.023	0.000	0.000	0.000	0.000
96	A	90	ILE	0	0.009	0.029	47.290	-0.042	-0.042	0.000	0.000	0.000	0.000
97	A	91	VAL	0	-0.002	-0.021	50.296	-0.004	-0.004	0.000	0.000	0.000	0.000
98	A	92	SER	0	0.029	0.002	51.955	0.118	0.118	0.000	0.000	0.000	0.000
99	A	93	GLY	0	0.006	-0.001	54.502	0.075	0.075	0.000	0.000	0.000	0.000
100	A	94	GLU	-1	-0.822	-0.894	54.144	-5.810	-5.810	0.000	0.000	0.000	0.000
101	A	95	ALA	0	0.004	-0.016	54.189	0.065	0.065	0.000	0.000	0.000	0.000
102	A	96	GLU	-1	-0.806	-0.871	56.289	-5.442	-5.442	0.000	0.000	0.000	0.000
103	A	97	LEU	0	-0.073	-0.027	59.592	0.113	0.113	0.000	0.000	0.000	0.000
104	A	98	ASP	-1	-0.888	-0.947	58.051	-5.422	-5.422	0.000	0.000	0.000	0.000
105	A	99	PHE	0	0.039	0.017	57.804	-0.123	-0.123	0.000	0.000	0.000	0.000
106	A	100	ASP	-1	-0.863	-0.936	57.478	-5.413	-5.413	0.000	0.000	0.000	0.000
107	A	101	LYS	1	0.778	0.887	53.078	5.751	5.751	0.000	0.000	0.000	0.000
108	A	102	GLY	0	0.039	0.001	53.385	-0.144	-0.144	0.000	0.000	0.000	0.000
109	A	103	TYR	0	-0.013	-0.015	52.640	-0.189	-0.189	0.000	0.000	0.000	0.000
110	A	104	ARG	1	0.927	0.959	51.047	5.975	5.975	0.000	0.000	0.000	0.000
111	A	105	ILE	0	-0.062	-0.029	47.893	-0.148	-0.148	0.000	0.000	0.000	0.000
112	A	106	ASN	0	-0.019	-0.008	47.853	-0.258	-0.258	0.000	0.000	0.000	0.000
113	A	107	LEU	0	-0.015	-0.010	48.009	-0.133	-0.133	0.000	0.000	0.000	0.000
114	A	108	ASP	-1	-0.862	-0.931	48.335	-6.233	-6.233	0.000	0.000	0.000	0.000
115	A	109	GLY	0	0.042	0.010	46.888	-0.109	-0.109	0.000	0.000	0.000	0.000
116	A	110	THR	0	-0.060	-0.022	43.315	-0.239	-0.239	0.000	0.000	0.000	0.000
117	A	111	ARG	1	0.877	0.929	43.884	6.458	6.458	0.000	0.000	0.000	0.000
118	A	112	TYR	0	-0.012	-0.008	45.300	-0.065	-0.065	0.000	0.000	0.000	0.000
119	A	113	LEU	0	0.014	0.017	38.084	-0.137	-0.137	0.000	0.000	0.000	0.000
120	A	114	PHE	0	-0.008	-0.012	40.299	-0.195	-0.195	0.000	0.000	0.000	0.000
121	A	115	ASP	-1	-0.729	-0.830	41.340	-7.069	-7.069	0.000	0.000	0.000	0.000
122	A	116	ALA	0	0.004	0.011	40.471	-0.067	-0.067	0.000	0.000	0.000	0.000
123	A	117	ILE	0	-0.003	-0.002	35.698	-0.164	-0.164	0.000	0.000	0.000	0.000
124	A	118	ARG	1	0.863	0.931	37.607	7.119	7.119	0.000	0.000	0.000	0.000
125	A	119	ILE	0	-0.051	-0.023	39.897	-0.014	-0.014	0.000	0.000	0.000	0.000
126	A	120	ALA	0	0.023	0.010	35.258	-0.059	-0.059	0.000	0.000	0.000	0.000
127	A	121	ASN	0	-0.081	-0.043	34.625	0.011	0.011	0.000	0.000	0.000	0.000
128	A	122	GLY	0	-0.018	-0.012	36.167	-0.120	-0.120	0.000	0.000	0.000	0.000
129	A	123	LYS	1	0.746	0.878	35.096	9.057	9.057	0.000	0.000	0.000	0.000
130	A	124	ASP	-1	-0.801	-0.890	32.078	-9.641	-9.641	0.000	0.000	0.000	0.000
131	A	125	GLY	0	0.015	0.020	31.638	-0.365	-0.365	0.000	0.000	0.000	0.000
132	A	126	TYR	0	-0.057	-0.052	30.171	-0.051	-0.051	0.000	0.000	0.000	0.000
133	A	127	LYS	1	0.880	0.948	30.738	10.014	10.014	0.000	0.000	0.000	0.000
134	A	128	PRO	0	-0.012	0.024	30.283	-0.279	-0.279	0.000	0.000	0.000	0.000
135	A	129	ARG	1	0.832	0.912	28.940	10.731	10.731	0.000	0.000	0.000	0.000
136	A	130	VAL	0	-0.023	-0.019	31.628	0.041	0.041	0.000	0.000	0.000	0.000
137	A	131	VAL	0	-0.008	0.013	32.968	0.204	0.204	0.000	0.000	0.000	0.000
138	A	132	PHE	0	0.007	-0.006	35.837	0.090	0.090	0.000	0.000	0.000	0.000
139	A	133	THR	0	-0.008	0.001	39.582	0.008	0.008	0.000	0.000	0.000	0.000
140	A	134	SER	0	0.009	-0.009	41.885	0.229	0.229	0.000	0.000	0.000	0.000
141	A	135	SER	0	-0.040	-0.032	44.766	-0.012	-0.012	0.000	0.000	0.000	0.000
142	A	136	ILE	0	0.012	0.000	47.216	0.063	0.063	0.000	0.000	0.000	0.000
143	A	137	ALA	0	0.001	-0.004	49.754	0.119	0.119	0.000	0.000	0.000	0.000
144	A	138	VAL	0	-0.046	-0.009	49.011	0.106	0.106	0.000	0.000	0.000	0.000
145	A	139	PHE	0	-0.052	-0.031	49.533	0.026	0.026	0.000	0.000	0.000	0.000
146	A	140	GLY	0	0.031	0.002	54.537	0.003	0.003	0.000	0.000	0.000	0.000
147	A	141	ALA	0	-0.024	0.017	58.186	-0.001	-0.001	0.000	0.000	0.000	0.000
148	A	142	PRO	0	0.025	0.007	61.376	0.035	0.035	0.000	0.000	0.000	0.000
149	A	143	LEU	0	0.003	-0.017	56.257	-0.085	-0.085	0.000	0.000	0.000	0.000
150	A	144	PRO	0	-0.015	0.006	56.830	0.073	0.073	0.000	0.000	0.000	0.000
151	A	145	TYR	0	-0.016	-0.013	54.497	-0.062	-0.062	0.000	0.000	0.000	0.000
152	A	146	PRO	0	-0.002	-0.002	52.710	0.069	0.069	0.000	0.000	0.000	0.000
153	A	147	ILE	0	-0.001	-0.006	52.557	0.066	0.066	0.000	0.000	0.000	0.000
154	A	148	PRO	0	0.019	0.012	51.388	-0.142	-0.142	0.000	0.000	0.000	0.000
155	A	149	ASP	-1	-0.830	-0.929	45.548	-6.976	-6.976	0.000	0.000	0.000	0.000
156	A	150	GLU	-1	-0.826	-0.893	48.846	-6.668	-6.668	0.000	0.000	0.000	0.000
157	A	151	PHE	0	-0.053	-0.016	51.163	0.106	0.106	0.000	0.000	0.000	0.000
158	A	152	HIS	0	0.005	0.002	52.470	-0.036	-0.036	0.000	0.000	0.000	0.000
159	A	153	THR	0	-0.020	-0.014	50.482	0.000	0.000	0.000	0.000	0.000	0.000
160	A	154	THR	0	-0.008	0.002	53.780	0.013	0.013	0.000	0.000	0.000	0.000
161	A	155	PRO	0	-0.031	0.012	54.662	0.056	0.056	0.000	0.000	0.000	0.000
162	A	156	LEU	0	-0.016	-0.012	56.692	0.079	0.079	0.000	0.000	0.000	0.000
163	A	157	THR	0	0.015	0.008	55.938	-0.004	-0.004	0.000	0.000	0.000	0.000
164	A	158	SER	0	0.016	-0.015	56.722	-0.066	-0.066	0.000	0.000	0.000	0.000
165	A	159	TYR	0	-0.021	0.000	48.107	-0.133	-0.133	0.000	0.000	0.000	0.000
166	A	160	GLY	0	0.011	0.003	51.897	-0.138	-0.138	0.000	0.000	0.000	0.000
167	A	161	THR	0	0.009	-0.018	52.316	-0.086	-0.086	0.000	0.000	0.000	0.000
168	A	162	GLN	0	-0.004	0.007	50.943	-0.150	-0.150	0.000	0.000	0.000	0.000
169	A	163	LYS	1	0.876	0.944	44.758	6.894	6.894	0.000	0.000	0.000	0.000
170	A	164	ALA	0	0.050	0.021	47.821	-0.149	-0.149	0.000	0.000	0.000	0.000
171	A	165	ILE	0	0.002	-0.003	49.431	-0.078	-0.078	0.000	0.000	0.000	0.000
172	A	166	CYS	0	-0.038	-0.006	45.395	-0.079	-0.079	0.000	0.000	0.000	0.000
173	A	167	GLU	-1	-0.710	-0.802	44.689	-7.089	-7.089	0.000	0.000	0.000	0.000
174	A	168	LEU	0	-0.005	0.017	45.154	-0.138	-0.138	0.000	0.000	0.000	0.000
175	A	169	LEU	0	-0.012	-0.007	45.705	-0.088	-0.088	0.000	0.000	0.000	0.000
176	A	170	LEU	0	0.001	0.012	39.818	-0.136	-0.136	0.000	0.000	0.000	0.000
177	A	171	SER	0	-0.032	-0.016	41.327	-0.227	-0.227	0.000	0.000	0.000	0.000
178	A	172	ASP	-1	-0.783	-0.872	42.516	-7.130	-7.130	0.000	0.000	0.000	0.000
179	A	173	TYR	0	-0.034	-0.058	40.942	-0.028	-0.028	0.000	0.000	0.000	0.000
180	A	174	SER	0	-0.015	-0.012	38.111	-0.260	-0.260	0.000	0.000	0.000	0.000
181	A	175	ARG	1	0.800	0.888	38.382	6.957	6.957	0.000	0.000	0.000	0.000
182	A	176	ARG	1	0.803	0.897	40.480	7.065	7.065	0.000	0.000	0.000	0.000
183	A	177	GLY	0	0.021	0.019	36.588	-0.034	-0.034	0.000	0.000	0.000	0.000
184	A	178	PHE	0	-0.004	-0.010	35.837	-0.142	-0.142	0.000	0.000	0.000	0.000
185	A	179	PHE	0	0.030	-0.001	34.539	-0.115	-0.115	0.000	0.000	0.000	0.000
186	A	180	ASP	-1	-0.800	-0.883	32.076	-9.596	-9.596	0.000	0.000	0.000	0.000
187	A	181	GLY	0	0.021	0.016	34.218	-0.147	-0.147	0.000	0.000	0.000	0.000
188	A	182	ILE	0	-0.031	-0.025	34.416	-0.017	-0.017	0.000	0.000	0.000	0.000
189	A	183	GLY	0	0.031	0.021	37.442	-0.001	-0.001	0.000	0.000	0.000	0.000
190	A	184	ILE	0	-0.033	-0.028	36.740	0.068	0.068	0.000	0.000	0.000	0.000
191	A	185	ARG	1	0.824	0.873	40.629	6.934	6.934	0.000	0.000	0.000	0.000
192	A	186	LEU	0	0.014	0.006	40.674	0.012	0.012	0.000	0.000	0.000	0.000
193	A	187	PRO	0	0.004	0.002	43.786	0.184	0.184	0.000	0.000	0.000	0.000
194	A	188	THR	0	-0.016	-0.025	46.728	-0.065	-0.065	0.000	0.000	0.000	0.000
195	A	189	ILE	0	-0.069	-0.034	43.301	-0.025	-0.025	0.000	0.000	0.000	0.000
196	A	190	CYS	0	-0.062	-0.012	46.331	0.150	0.150	0.000	0.000	0.000	0.000
197	A	191	ILE	0	0.047	0.025	46.623	-0.094	-0.094	0.000	0.000	0.000	0.000
198	A	192	ARG	1	0.927	0.960	46.341	6.443	6.443	0.000	0.000	0.000	0.000
199	A	193	PRO	0	0.058	0.033	43.367	0.163	0.163	0.000	0.000	0.000	0.000
200	A	194	GLY	0	-0.021	-0.004	46.585	0.057	0.057	0.000	0.000	0.000	0.000
201	A	195	LYS	1	0.900	0.949	48.401	6.278	6.278	0.000	0.000	0.000	0.000
202	A	196	PRO	0	0.047	0.028	51.946	-0.075	-0.075	0.000	0.000	0.000	0.000
203	A	197	ASN	0	-0.039	-0.029	52.579	-0.107	-0.107	0.000	0.000	0.000	0.000
204	A	198	ALA	0	0.052	0.021	54.883	0.018	0.018	0.000	0.000	0.000	0.000
205	A	199	ALA	0	-0.019	0.008	55.279	0.067	0.067	0.000	0.000	0.000	0.000
206	A	200	ALA	0	0.072	0.026	57.265	-0.021	-0.021	0.000	0.000	0.000	0.000
207	A	201	SER	0	0.045	0.022	54.701	0.047	0.047	0.000	0.000	0.000	0.000
208	A	202	GLY	0	-0.022	-0.009	54.457	-0.076	-0.076	0.000	0.000	0.000	0.000
209	A	203	PHE	0	0.038	0.004	54.977	-0.076	-0.076	0.000	0.000	0.000	0.000
210	A	204	PHE	0	0.023	0.019	53.603	-0.023	-0.023	0.000	0.000	0.000	0.000
211	A	205	SER	0	0.046	0.018	50.830	-0.162	-0.162	0.000	0.000	0.000	0.000
212	A	206	ASN	0	0.040	0.026	52.581	-0.137	-0.137	0.000	0.000	0.000	0.000
213	A	207	ILE	0	-0.014	-0.011	55.316	0.012	0.012	0.000	0.000	0.000	0.000
214	A	208	LEU	0	-0.008	0.003	51.514	-0.001	-0.001	0.000	0.000	0.000	0.000
215	A	209	ARG	1	0.758	0.825	49.941	6.094	6.094	0.000	0.000	0.000	0.000
216	A	210	GLU	-1	-0.754	-0.854	52.074	-5.913	-5.913	0.000	0.000	0.000	0.000
217	A	211	PRO	0	0.004	0.010	55.215	-0.001	-0.001	0.000	0.000	0.000	0.000
218	A	212	LEU	0	-0.024	-0.003	49.560	0.008	0.008	0.000	0.000	0.000	0.000
219	A	213	VAL	0	-0.065	-0.028	50.781	-0.058	-0.058	0.000	0.000	0.000	0.000
220	A	214	GLY	0	-0.053	-0.015	53.365	0.051	0.051	0.000	0.000	0.000	0.000
221	A	215	GLN	0	-0.052	-0.033	54.908	0.136	0.136	0.000	0.000	0.000	0.000
222	A	216	GLU	-1	-0.790	-0.877	58.636	-4.940	-4.940	0.000	0.000	0.000	0.000
223	A	217	ALA	0	-0.039	-0.022	58.253	-0.075	-0.075	0.000	0.000	0.000	0.000
224	A	218	VAL	0	-0.008	0.006	60.300	0.047	0.047	0.000	0.000	0.000	0.000
225	A	219	LEU	0	-0.005	-0.008	60.727	-0.108	-0.108	0.000	0.000	0.000	0.000
226	A	220	PRO	0	-0.023	0.002	61.621	0.079	0.079	0.000	0.000	0.000	0.000
227	A	221	VAL	0	0.008	-0.003	61.596	0.063	0.063	0.000	0.000	0.000	0.000
228	A	222	PRO	0	0.039	0.008	64.586	-0.013	-0.013	0.000	0.000	0.000	0.000
229	A	223	GLU	-1	-0.767	-0.892	62.475	-5.116	-5.116	0.000	0.000	0.000	0.000
230	A	224	SER	0	0.001	0.000	61.641	-0.088	-0.088	0.000	0.000	0.000	0.000
231	A	225	ILE	0	-0.001	0.007	59.439	-0.041	-0.041	0.000	0.000	0.000	0.000
232	A	226	ARG	1	0.843	0.909	55.055	5.635	5.635	0.000	0.000	0.000	0.000
233	A	227	HIS	0	-0.060	0.004	53.516	-0.028	-0.028	0.000	0.000	0.000	0.000
234	A	228	TRP	0	0.044	0.024	46.782	0.015	0.015	0.000	0.000	0.000	0.000
235	A	229	HIS	0	0.027	0.006	48.619	-0.094	-0.094	0.000	0.000	0.000	0.000
236	A	230	ALA	0	0.015	0.004	42.976	-0.089	-0.089	0.000	0.000	0.000	0.000
237	A	231	SER	0	0.011	-0.014	41.266	0.027	0.027	0.000	0.000	0.000	0.000
238	A	232	PRO	0	0.004	-0.022	40.834	-0.114	-0.114	0.000	0.000	0.000	0.000
239	A	233	ARG	1	0.834	0.900	36.206	8.205	8.205	0.000	0.000	0.000	0.000
240	A	234	SER	0	0.006	-0.029	36.809	-0.329	-0.329	0.000	0.000	0.000	0.000
241	A	235	ALA	0	-0.040	-0.017	38.089	-0.124	-0.124	0.000	0.000	0.000	0.000
242	A	236	VAL	0	-0.005	-0.004	33.292	-0.118	-0.118	0.000	0.000	0.000	0.000
243	A	237	GLY	0	0.004	0.009	33.671	-0.293	-0.293	0.000	0.000	0.000	0.000
244	A	238	PHE	0	0.015	-0.013	33.901	-0.202	-0.202	0.000	0.000	0.000	0.000
245	A	239	LEU	0	-0.004	0.007	34.587	-0.116	-0.116	0.000	0.000	0.000	0.000
246	A	240	ILE	0	0.019	0.004	28.567	-0.208	-0.208	0.000	0.000	0.000	0.000
247	A	241	HIS	0	-0.015	-0.012	30.003	-0.530	-0.530	0.000	0.000	0.000	0.000
248	A	242	GLY	0	0.024	0.001	31.520	-0.134	-0.134	0.000	0.000	0.000	0.000
249	A	243	ALA	0	-0.008	-0.009	29.342	0.014	0.014	0.000	0.000	0.000	0.000
250	A	244	MET	0	-0.033	-0.010	23.580	-0.389	-0.389	0.000	0.000	0.000	0.000
251	A	245	ILE	0	-0.048	-0.005	28.039	-0.249	-0.249	0.000	0.000	0.000	0.000
252	A	246	ASP	-1	-0.826	-0.927	29.415	-10.298	-10.298	0.000	0.000	0.000	0.000
253	A	247	VAL	0	0.025	-0.001	30.693	0.327	0.327	0.000	0.000	0.000	0.000
254	A	248	GLU	-1	-0.864	-0.928	32.737	-8.738	-8.738	0.000	0.000	0.000	0.000
255	A	249	LYS	1	0.890	0.949	31.682	9.731	9.731	0.000	0.000	0.000	0.000
256	A	250	VAL	0	-0.038	0.000	35.161	0.254	0.254	0.000	0.000	0.000	0.000
257	A	251	GLY	0	0.046	0.033	37.138	0.308	0.308	0.000	0.000	0.000	0.000
258	A	252	PRO	0	0.011	-0.018	39.050	-0.014	-0.014	0.000	0.000	0.000	0.000
259	A	253	ARG	1	0.812	0.892	41.377	6.922	6.922	0.000	0.000	0.000	0.000
260	A	254	ARG	1	0.824	0.912	35.049	8.890	8.890	0.000	0.000	0.000	0.000
261	A	255	ASN	0	0.006	0.014	39.982	-0.237	-0.237	0.000	0.000	0.000	0.000
262	A	256	LEU	0	0.006	-0.004	38.574	0.087	0.087	0.000	0.000	0.000	0.000
263	A	257	SER	0	0.012	-0.001	42.735	-0.006	-0.006	0.000	0.000	0.000	0.000
264	A	258	MET	0	-0.001	0.034	39.325	-0.138	-0.138	0.000	0.000	0.000	0.000
265	A	259	PRO	0	-0.024	-0.017	40.604	0.214	0.214	0.000	0.000	0.000	0.000
266	A	260	GLY	0	0.018	-0.004	43.561	-0.084	-0.084	0.000	0.000	0.000	0.000
267	A	261	LEU	0	0.007	0.031	45.558	0.040	0.040	0.000	0.000	0.000	0.000
268	A	262	SER	0	-0.038	-0.020	48.510	0.102	0.102	0.000	0.000	0.000	0.000
269	A	263	ALA	0	-0.005	-0.011	52.115	0.005	0.005	0.000	0.000	0.000	0.000
270	A	264	THR	0	-0.055	-0.066	54.299	0.044	0.044	0.000	0.000	0.000	0.000
271	A	265	VAL	0	0.035	0.017	56.728	-0.081	-0.081	0.000	0.000	0.000	0.000
272	A	266	GLY	0	0.033	0.019	58.510	-0.018	-0.018	0.000	0.000	0.000	0.000
273	A	267	GLU	-1	-0.789	-0.851	54.913	-5.721	-5.721	0.000	0.000	0.000	0.000
274	A	268	GLN	0	-0.062	-0.038	52.541	0.005	0.005	0.000	0.000	0.000	0.000
275	A	269	ILE	0	0.005	0.001	55.185	-0.054	-0.054	0.000	0.000	0.000	0.000
276	A	270	GLU	-1	-0.839	-0.902	57.296	-5.403	-5.403	0.000	0.000	0.000	0.000
277	A	271	ALA	0	-0.009	-0.007	51.952	-0.042	-0.042	0.000	0.000	0.000	0.000
278	A	272	LEU	0	0.003	-0.005	53.325	-0.081	-0.081	0.000	0.000	0.000	0.000
279	A	273	ARG	1	0.753	0.825	54.914	5.196	5.196	0.000	0.000	0.000	0.000
280	A	274	LYS	1	0.846	0.909	51.817	6.105	6.105	0.000	0.000	0.000	0.000
281	A	275	VAL	0	-0.019	0.001	49.037	-0.080	-0.080	0.000	0.000	0.000	0.000
282	A	276	ALA	0	-0.003	0.004	52.073	-0.061	-0.061	0.000	0.000	0.000	0.000
283	A	277	GLY	0	0.027	0.029	54.472	0.078	0.078	0.000	0.000	0.000	0.000
284	A	278	GLU	-1	-0.788	-0.882	58.079	-5.163	-5.163	0.000	0.000	0.000	0.000
285	A	279	LYS	1	0.858	0.917	55.871	5.666	5.666	0.000	0.000	0.000	0.000
286	A	280	ALA	0	0.019	0.020	56.650	0.011	0.011	0.000	0.000	0.000	0.000
287	A	281	VAL	0	0.041	0.004	58.689	0.017	0.017	0.000	0.000	0.000	0.000
288	A	282	ALA	0	-0.030	-0.021	60.724	0.057	0.057	0.000	0.000	0.000	0.000
289	A	283	LEU	0	-0.022	0.012	59.056	0.063	0.063	0.000	0.000	0.000	0.000
290	A	284	ILE	0	-0.031	-0.003	58.498	-0.009	-0.009	0.000	0.000	0.000	0.000
291	A	285	ARG	1	0.792	0.864	62.173	4.926	4.926	0.000	0.000	0.000	0.000
292	A	286	ARG	1	0.775	0.873	63.631	4.970	4.970	0.000	0.000	0.000	0.000
293	A	287	GLU	-1	-0.823	-0.903	66.520	-4.670	-4.670	0.000	0.000	0.000	0.000
294	A	288	PRO	0	-0.022	-0.013	67.490	-0.050	-0.050	0.000	0.000	0.000	0.000
295	A	289	ASN	0	0.028	0.008	66.287	0.053	0.053	0.000	0.000	0.000	0.000
296	A	290	GLU	-1	-0.894	-0.959	67.361	-4.466	-4.466	0.000	0.000	0.000	0.000
297	A	291	MET	0	0.006	0.011	67.126	-0.026	-0.026	0.000	0.000	0.000	0.000
298	A	292	ILE	0	-0.012	-0.009	61.832	-0.065	-0.065	0.000	0.000	0.000	0.000
299	A	293	MET	0	-0.013	-0.001	63.615	-0.066	-0.066	0.000	0.000	0.000	0.000
300	A	294	ARG	1	0.928	0.969	65.240	4.771	4.771	0.000	0.000	0.000	0.000
301	A	295	MET	0	-0.047	-0.028	60.467	-0.033	-0.033	0.000	0.000	0.000	0.000
302	A	296	CYS	0	-0.049	-0.017	60.667	-0.101	-0.101	0.000	0.000	0.000	0.000
303	A	297	GLU	-1	-0.879	-0.932	60.941	-4.867	-4.867	0.000	0.000	0.000	0.000
304	A	298	GLY	0	-0.030	-0.006	60.486	-0.016	-0.016	0.000	0.000	0.000	0.000
305	A	299	TRP	0	-0.063	-0.033	56.440	-0.118	-0.118	0.000	0.000	0.000	0.000
306	A	300	ALA	0	0.045	0.026	53.252	0.041	0.041	0.000	0.000	0.000	0.000
307	A	301	PRO	0	0.048	0.039	54.594	-0.084	-0.084	0.000	0.000	0.000	0.000
308	A	302	GLY	0	0.004	-0.016	51.953	-0.057	-0.057	0.000	0.000	0.000	0.000
309	A	303	PHE	0	-0.009	0.004	48.765	0.085	0.085	0.000	0.000	0.000	0.000
310	A	304	GLU	-1	-0.821	-0.907	48.799	-6.432	-6.432	0.000	0.000	0.000	0.000
311	A	305	ALA	0	-0.033	-0.004	44.206	-0.113	-0.113	0.000	0.000	0.000	0.000
312	A	306	LYS	1	0.850	0.925	43.792	6.440	6.440	0.000	0.000	0.000	0.000
313	A	307	ARG	1	0.917	0.957	41.149	7.432	7.432	0.000	0.000	0.000	0.000
314	A	308	ALA	0	0.004	0.000	39.868	-0.236	-0.236	0.000	0.000	0.000	0.000
315	A	309	ARG	1	0.904	0.935	38.871	6.916	6.916	0.000	0.000	0.000	0.000
316	A	310	GLU	-1	-0.930	-0.967	38.895	-7.623	-7.623	0.000	0.000	0.000	0.000
317	A	311	LEU	0	-0.077	-0.030	36.073	-0.248	-0.248	0.000	0.000	0.000	0.000
318	A	312	GLY	0	0.009	0.014	34.520	-0.329	-0.329	0.000	0.000	0.000	0.000
319	A	313	PHE	0	-0.043	-0.018	35.318	-0.112	-0.112	0.000	0.000	0.000	0.000
320	A	314	THR	0	-0.025	-0.027	35.955	0.173	0.173	0.000	0.000	0.000	0.000
321	A	315	ALA	0	-0.031	-0.018	38.613	-0.060	-0.060	0.000	0.000	0.000	0.000
322	A	316	GLU	-1	-0.748	-0.815	41.037	-7.606	-7.606	0.000	0.000	0.000	0.000
323	A	317	SER	0	-0.092	-0.070	43.484	0.115	0.115	0.000	0.000	0.000	0.000
324	A	318	SER	0	-0.001	-0.028	46.100	0.185	0.185	0.000	0.000	0.000	0.000
325	A	319	PHE	0	0.063	-0.002	47.481	-0.105	-0.105	0.000	0.000	0.000	0.000
326	A	320	GLU	-1	-0.759	-0.876	48.719	-6.295	-6.295	0.000	0.000	0.000	0.000
327	A	321	GLU	-1	-0.790	-0.813	43.366	-7.304	-7.304	0.000	0.000	0.000	0.000
328	A	322	ILE	0	-0.005	0.002	44.240	-0.132	-0.132	0.000	0.000	0.000	0.000
329	A	323	ILE	0	-0.010	-0.004	45.595	-0.060	-0.060	0.000	0.000	0.000	0.000
330	A	324	GLN	0	-0.031	-0.030	43.459	-0.121	-0.121	0.000	0.000	0.000	0.000
331	A	325	VAL	0	-0.025	-0.006	40.155	-0.124	-0.124	0.000	0.000	0.000	0.000
332	A	326	HIS	0	-0.006	-0.008	41.872	-0.072	-0.072	0.000	0.000	0.000	0.000
333	A	327	ILE	0	-0.010	-0.017	44.331	0.002	0.002	0.000	0.000	0.000	0.000
334	A	328	GLU	-1	-0.913	-0.956	38.214	-8.129	-8.129	0.000	0.000	0.000	0.000
335	A	329	ASP	-1	-0.842	-0.898	37.720	-8.439	-8.439	0.000	0.000	0.000	0.000
336	A	330	GLU	-1	-0.872	-0.929	40.000	-7.609	-7.609	0.000	0.000	0.000	0.000
337	A	331	LEU	0	-0.084	-0.033	43.185	0.145	0.145	0.000	0.000	0.000	0.000
338	A	332	GLY	0	0.001	0.018	40.968	0.075	0.075	0.000	0.000	0.000	0.000
339	A	333	GLY	0	0.056	0.030	41.974	-0.028	-0.028	0.000	0.000	0.000	0.000
340	A	334	SER	0	-0.055	-0.032	42.718	0.174	0.174	0.000	0.000	0.000	0.000
341	A	335	LEU	0	0.029	0.022	46.386	0.041	0.041	0.000	0.000	0.000	0.000
342	A	336	LYS	1	0.881	0.944	49.251	6.216	6.216	0.000	0.000	0.000	0.000

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