FMO DATABASE

FMODB ID: R9298

Calculation Name: 4N4Q-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4N4Q

Chain ID: A

ChEMBL ID:

UniProt ID: Q4A6K4

Base Structure: X-ray

Registration Date: 2023-09-19

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	295
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4432614.244359
FMO2-HF: Nuclear repulsion	4315764.507046
FMO2-HF: Total energy	-116849.737313
FMO2-MP2: Total energy	-117192.235902

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.
-7.236	-4.192	0.173	-1.419	-1.798	-0.005

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 : 0 / q_Mulliken : 0.002 / q_NPA : -0.008

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	PHE	0	0.058	0.009	3.199	-1.951	0.863	0.175	-1.401	-1.588	-0.005
4	A	5	ASP	-1	-0.789	-0.873	6.061	0.602	0.602	0.000	0.000	0.000	0.000
5	A	6	LYS	1	0.787	0.890	8.877	-2.388	-2.388	0.000	0.000	0.000	0.000
6	A	7	PHE	0	-0.006	-0.011	7.315	-0.074	-0.074	0.000	0.000	0.000	0.000
7	A	8	LYS	1	0.873	0.932	10.399	-0.330	-0.330	0.000	0.000	0.000	0.000
8	A	9	GLY	0	0.051	0.033	12.948	0.073	0.073	0.000	0.000	0.000	0.000
9	A	10	LEU	0	-0.070	-0.048	16.637	-0.028	-0.028	0.000	0.000	0.000	0.000
10	A	11	PHE	0	-0.011	-0.008	13.946	0.064	0.064	0.000	0.000	0.000	0.000
11	A	12	PRO	0	0.001	-0.001	18.968	-0.034	-0.034	0.000	0.000	0.000	0.000
12	A	13	ALA	0	-0.011	-0.009	22.126	0.036	0.036	0.000	0.000	0.000	0.000
13	A	14	MET	0	-0.028	0.006	23.220	-0.016	-0.016	0.000	0.000	0.000	0.000
14	A	15	VAL	0	0.003	0.004	25.534	-0.004	-0.004	0.000	0.000	0.000	0.000
15	A	16	THR	0	0.000	-0.024	28.889	0.026	0.026	0.000	0.000	0.000	0.000
16	A	17	PRO	0	-0.028	0.011	30.699	-0.016	-0.016	0.000	0.000	0.000	0.000
17	A	18	PHE	0	0.012	0.005	33.002	0.007	0.007	0.000	0.000	0.000	0.000
18	A	19	THR	0	0.006	-0.026	37.199	-0.006	-0.006	0.000	0.000	0.000	0.000
19	A	20	LYS	1	0.877	0.937	40.898	-0.085	-0.085	0.000	0.000	0.000	0.000
20	A	21	ASP	-1	-0.761	-0.839	43.497	0.110	0.110	0.000	0.000	0.000	0.000
21	A	22	GLY	0	0.021	0.016	40.009	-0.002	-0.002	0.000	0.000	0.000	0.000
22	A	23	LYS	1	0.838	0.911	38.810	-0.116	-0.116	0.000	0.000	0.000	0.000
23	A	24	LEU	0	0.018	0.015	32.332	-0.003	-0.003	0.000	0.000	0.000	0.000
24	A	25	HIS	0	-0.045	-0.032	36.011	0.010	0.010	0.000	0.000	0.000	0.000
25	A	26	LYS	1	0.881	0.916	34.215	-0.208	-0.208	0.000	0.000	0.000	0.000
26	A	27	ALA	0	0.029	0.025	33.868	0.014	0.014	0.000	0.000	0.000	0.000
27	A	28	GLY	0	0.110	0.055	34.349	0.008	0.008	0.000	0.000	0.000	0.000
28	A	29	VAL	0	-0.039	-0.028	28.989	0.003	0.003	0.000	0.000	0.000	0.000
29	A	30	LYS	1	0.793	0.889	29.776	-0.292	-0.292	0.000	0.000	0.000	0.000
30	A	31	GLU	-1	-0.878	-0.924	30.677	0.175	0.175	0.000	0.000	0.000	0.000
31	A	32	VAL	0	0.007	-0.008	28.220	-0.003	-0.003	0.000	0.000	0.000	0.000
32	A	33	VAL	0	0.004	0.004	25.151	0.001	0.001	0.000	0.000	0.000	0.000
33	A	34	ASN	0	0.044	0.023	26.929	0.029	0.029	0.000	0.000	0.000	0.000
34	A	35	PHE	0	-0.010	-0.007	29.313	-0.005	-0.005	0.000	0.000	0.000	0.000
35	A	36	LEU	0	0.002	-0.001	24.689	-0.011	-0.011	0.000	0.000	0.000	0.000
36	A	37	VAL	0	0.042	0.019	23.368	-0.009	-0.009	0.000	0.000	0.000	0.000
37	A	38	GLU	-1	-0.851	-0.914	25.329	0.246	0.246	0.000	0.000	0.000	0.000
38	A	39	LYS	1	0.808	0.899	28.454	-0.209	-0.209	0.000	0.000	0.000	0.000
39	A	40	GLN	0	-0.029	-0.002	26.696	-0.023	-0.023	0.000	0.000	0.000	0.000
40	A	41	LYS	1	0.789	0.904	23.907	-0.277	-0.277	0.000	0.000	0.000	0.000
41	A	42	VAL	0	0.002	0.011	21.413	0.005	0.005	0.000	0.000	0.000	0.000
42	A	43	ASP	-1	-0.800	-0.893	17.072	0.287	0.287	0.000	0.000	0.000	0.000
43	A	44	GLY	0	0.048	0.016	17.188	0.108	0.108	0.000	0.000	0.000	0.000
44	A	45	ILE	0	-0.041	-0.024	18.212	-0.079	-0.079	0.000	0.000	0.000	0.000
45	A	46	TYR	0	0.008	-0.001	17.047	0.027	0.027	0.000	0.000	0.000	0.000
46	A	47	ILE	0	0.026	0.008	19.776	-0.054	-0.054	0.000	0.000	0.000	0.000
47	A	48	THR	0	0.005	-0.026	22.035	0.009	0.009	0.000	0.000	0.000	0.000
48	A	49	GLY	0	0.088	0.051	23.409	-0.003	-0.003	0.000	0.000	0.000	0.000
49	A	50	SER	0	-0.014	-0.030	24.204	0.001	0.001	0.000	0.000	0.000	0.000
50	A	51	THR	0	0.029	0.008	26.291	-0.007	-0.007	0.000	0.000	0.000	0.000
51	A	52	GLY	0	0.046	0.038	27.000	-0.001	-0.001	0.000	0.000	0.000	0.000
52	A	53	GLU	-1	-0.807	-0.904	28.168	0.130	0.130	0.000	0.000	0.000	0.000
53	A	54	PHE	0	0.031	0.009	26.284	-0.005	-0.005	0.000	0.000	0.000	0.000
54	A	55	LEU	0	-0.007	0.005	29.024	0.004	0.004	0.000	0.000	0.000	0.000
55	A	56	LEU	0	-0.061	-0.012	31.308	-0.007	-0.007	0.000	0.000	0.000	0.000
56	A	57	LEU	0	-0.056	-0.006	28.894	0.002	0.002	0.000	0.000	0.000	0.000
57	A	58	SER	0	0.015	-0.018	32.260	0.004	0.004	0.000	0.000	0.000	0.000
58	A	59	PHE	0	0.071	0.021	28.148	0.012	0.012	0.000	0.000	0.000	0.000
59	A	60	GLU	-1	-0.795	-0.893	30.495	0.265	0.265	0.000	0.000	0.000	0.000
60	A	61	ASP	-1	-0.767	-0.840	31.796	0.193	0.193	0.000	0.000	0.000	0.000
61	A	62	LYS	1	0.847	0.917	27.003	-0.202	-0.202	0.000	0.000	0.000	0.000
62	A	63	LYS	1	0.873	0.924	27.127	-0.247	-0.247	0.000	0.000	0.000	0.000
63	A	64	GLU	-1	-0.822	-0.884	27.951	0.277	0.277	0.000	0.000	0.000	0.000
64	A	65	VAL	0	0.005	-0.008	26.264	0.010	0.010	0.000	0.000	0.000	0.000
65	A	66	MET	0	-0.011	0.011	21.403	0.005	0.005	0.000	0.000	0.000	0.000
66	A	67	LYS	1	0.926	0.967	24.753	-0.270	-0.270	0.000	0.000	0.000	0.000
67	A	68	LEU	0	-0.032	-0.012	27.073	0.011	0.011	0.000	0.000	0.000	0.000
68	A	69	VAL	0	0.061	0.018	23.005	-0.009	-0.009	0.000	0.000	0.000	0.000
69	A	70	ALA	0	0.013	0.017	22.976	0.016	0.016	0.000	0.000	0.000	0.000
70	A	71	GLU	-1	-0.838	-0.924	23.934	0.349	0.349	0.000	0.000	0.000	0.000
71	A	72	ALA	0	-0.042	-0.015	27.267	-0.005	-0.005	0.000	0.000	0.000	0.000
72	A	73	ASN	0	0.031	0.015	19.919	-0.043	-0.043	0.000	0.000	0.000	0.000
73	A	74	ALA	0	-0.017	-0.004	24.360	0.001	0.001	0.000	0.000	0.000	0.000
74	A	75	GLY	0	-0.006	-0.003	20.306	0.017	0.017	0.000	0.000	0.000	0.000
75	A	76	ARG	1	0.738	0.848	20.203	-0.325	-0.325	0.000	0.000	0.000	0.000
76	A	77	VAL	0	-0.023	-0.003	18.843	-0.016	-0.016	0.000	0.000	0.000	0.000
77	A	78	THR	0	-0.006	0.001	13.044	0.041	0.041	0.000	0.000	0.000	0.000
78	A	79	LEU	0	-0.035	-0.011	16.137	-0.126	-0.126	0.000	0.000	0.000	0.000
79	A	80	ILE	0	-0.004	-0.007	13.333	0.093	0.093	0.000	0.000	0.000	0.000
80	A	81	ALA	0	0.028	0.018	16.525	-0.076	-0.076	0.000	0.000	0.000	0.000
81	A	82	GLN	0	-0.048	-0.011	18.327	0.017	0.017	0.000	0.000	0.000	0.000
82	A	83	ILE	0	0.005	0.004	19.478	-0.015	-0.015	0.000	0.000	0.000	0.000
83	A	84	GLY	0	0.014	0.016	21.882	-0.010	-0.010	0.000	0.000	0.000	0.000
84	A	85	SER	0	-0.045	-0.034	23.094	-0.020	-0.020	0.000	0.000	0.000	0.000
85	A	86	LEU	0	0.030	0.006	26.681	0.006	0.006	0.000	0.000	0.000	0.000
86	A	87	ASN	0	-0.018	0.003	29.113	0.001	0.001	0.000	0.000	0.000	0.000
87	A	88	ILE	0	0.078	0.029	25.370	0.020	0.020	0.000	0.000	0.000	0.000
88	A	89	GLU	-1	-0.773	-0.874	25.889	0.277	0.277	0.000	0.000	0.000	0.000
89	A	90	GLU	-1	-0.827	-0.897	27.297	0.230	0.230	0.000	0.000	0.000	0.000
90	A	91	THR	0	-0.028	-0.017	21.875	0.024	0.024	0.000	0.000	0.000	0.000
91	A	92	LYS	1	0.789	0.857	22.665	-0.222	-0.222	0.000	0.000	0.000	0.000
92	A	93	GLU	-1	-0.882	-0.954	23.287	0.394	0.394	0.000	0.000	0.000	0.000
93	A	94	LEU	0	-0.031	-0.026	23.346	0.033	0.033	0.000	0.000	0.000	0.000
94	A	95	ALA	0	0.024	0.011	18.974	0.042	0.042	0.000	0.000	0.000	0.000
95	A	96	LYS	1	0.855	0.931	19.543	-0.362	-0.362	0.000	0.000	0.000	0.000
96	A	97	LEU	0	0.022	0.021	21.791	0.040	0.040	0.000	0.000	0.000	0.000
97	A	98	ALA	0	0.007	0.005	18.256	0.022	0.022	0.000	0.000	0.000	0.000
98	A	99	LYS	1	0.877	0.941	14.602	-1.258	-1.258	0.000	0.000	0.000	0.000
99	A	100	GLU	-1	-0.957	-0.981	18.714	0.538	0.538	0.000	0.000	0.000	0.000
100	A	101	LEU	0	-0.032	-0.022	21.984	0.018	0.018	0.000	0.000	0.000	0.000
101	A	102	LYS	1	0.782	0.894	17.967	-0.822	-0.822	0.000	0.000	0.000	0.000
102	A	103	TYR	0	0.010	-0.012	16.756	0.029	0.029	0.000	0.000	0.000	0.000
103	A	104	ASP	-1	-0.795	-0.874	12.171	1.463	1.463	0.000	0.000	0.000	0.000
104	A	105	ALA	0	-0.005	-0.016	10.945	0.290	0.290	0.000	0.000	0.000	0.000
105	A	106	ILE	0	0.000	0.000	12.848	-0.129	-0.129	0.000	0.000	0.000	0.000
106	A	107	SER	0	0.032	0.015	14.222	-0.029	-0.029	0.000	0.000	0.000	0.000
107	A	108	ALA	0	0.028	0.012	16.680	0.004	0.004	0.000	0.000	0.000	0.000
108	A	109	ILE	0	-0.002	0.017	19.441	-0.030	-0.030	0.000	0.000	0.000	0.000
109	A	110	THR	0	0.049	0.029	21.957	0.012	0.012	0.000	0.000	0.000	0.000
110	A	111	PRO	0	0.004	0.009	23.401	0.004	0.004	0.000	0.000	0.000	0.000
111	A	112	TYR	0	0.037	0.016	26.536	-0.013	-0.013	0.000	0.000	0.000	0.000
112	A	113	TYR	0	-0.006	-0.002	29.300	0.004	0.004	0.000	0.000	0.000	0.000
113	A	114	TYR	0	0.023	0.007	32.610	-0.007	-0.007	0.000	0.000	0.000	0.000
114	A	115	ASN	0	-0.022	-0.019	31.394	-0.004	-0.004	0.000	0.000	0.000	0.000
115	A	116	PHE	0	0.012	0.012	28.273	-0.003	-0.003	0.000	0.000	0.000	0.000
116	A	117	SER	0	-0.008	-0.050	28.657	-0.014	-0.014	0.000	0.000	0.000	0.000
117	A	118	PHE	0	0.015	0.004	20.879	0.013	0.013	0.000	0.000	0.000	0.000
118	A	119	ASN	0	0.003	-0.005	24.183	0.000	0.000	0.000	0.000	0.000	0.000
119	A	120	GLU	-1	-0.778	-0.855	25.371	0.054	0.054	0.000	0.000	0.000	0.000
120	A	121	THR	0	-0.009	-0.013	21.245	0.024	0.024	0.000	0.000	0.000	0.000
121	A	122	HIS	0	-0.015	-0.010	19.510	-0.003	-0.003	0.000	0.000	0.000	0.000
122	A	123	HIS	0	-0.008	-0.005	20.926	0.023	0.023	0.000	0.000	0.000	0.000
123	A	124	TYR	0	-0.043	-0.026	21.441	0.039	0.039	0.000	0.000	0.000	0.000
124	A	125	TYR	0	0.005	-0.032	17.385	0.018	0.018	0.000	0.000	0.000	0.000
125	A	126	GLU	-1	-0.858	-0.933	18.288	0.228	0.228	0.000	0.000	0.000	0.000
126	A	127	GLU	-1	-0.897	-0.924	19.488	0.305	0.305	0.000	0.000	0.000	0.000
127	A	128	ILE	0	0.001	0.001	18.078	0.041	0.041	0.000	0.000	0.000	0.000
128	A	129	SER	0	-0.099	-0.057	15.394	0.057	0.057	0.000	0.000	0.000	0.000
129	A	130	LYS	1	0.889	0.945	16.837	-0.217	-0.217	0.000	0.000	0.000	0.000
130	A	131	ALA	0	-0.058	0.003	19.561	0.009	0.009	0.000	0.000	0.000	0.000
131	A	132	ALA	0	0.045	0.006	18.413	-0.010	-0.010	0.000	0.000	0.000	0.000
132	A	133	ASP	-1	-0.772	-0.855	13.741	1.016	1.016	0.000	0.000	0.000	0.000
133	A	134	ILE	0	-0.046	-0.017	13.106	0.201	0.201	0.000	0.000	0.000	0.000
134	A	135	PRO	0	-0.003	0.004	8.514	-0.115	-0.115	0.000	0.000	0.000	0.000
135	A	136	MET	0	0.012	0.024	10.541	-0.158	-0.158	0.000	0.000	0.000	0.000
136	A	137	LEU	0	-0.022	-0.007	9.464	-0.031	-0.031	0.000	0.000	0.000	0.000
137	A	138	ILE	0	0.031	0.015	12.623	-0.002	-0.002	0.000	0.000	0.000	0.000
138	A	139	TYR	0	0.003	0.005	15.388	-0.043	-0.043	0.000	0.000	0.000	0.000
139	A	140	TYR	0	0.022	0.014	17.527	-0.020	-0.020	0.000	0.000	0.000	0.000
140	A	141	LEU	0	-0.048	-0.023	18.683	0.029	0.029	0.000	0.000	0.000	0.000
141	A	142	PRO	0	0.024	0.018	21.823	-0.016	-0.016	0.000	0.000	0.000	0.000
142	A	143	GLN	0	-0.006	-0.016	24.544	-0.017	-0.017	0.000	0.000	0.000	0.000
143	A	144	LEU	0	-0.009	-0.002	23.467	0.016	0.016	0.000	0.000	0.000	0.000
144	A	145	ALA	0	-0.026	-0.004	27.714	-0.008	-0.008	0.000	0.000	0.000	0.000
145	A	146	GLY	0	0.013	0.016	30.698	-0.004	-0.004	0.000	0.000	0.000	0.000
146	A	147	GLN	0	-0.013	-0.015	29.670	-0.006	-0.006	0.000	0.000	0.000	0.000
147	A	148	LYS	1	0.924	0.962	27.710	0.045	0.045	0.000	0.000	0.000	0.000
148	A	149	VAL	0	0.057	0.032	23.263	0.015	0.015	0.000	0.000	0.000	0.000
149	A	150	SER	0	0.000	-0.001	23.093	-0.013	-0.013	0.000	0.000	0.000	0.000
150	A	151	THR	0	0.077	0.024	17.719	0.012	0.012	0.000	0.000	0.000	0.000
151	A	152	ASP	-1	-0.836	-0.882	17.912	-0.382	-0.382	0.000	0.000	0.000	0.000
152	A	153	GLN	0	-0.107	-0.060	18.666	0.005	0.005	0.000	0.000	0.000	0.000
153	A	154	PHE	0	0.029	0.002	14.564	0.035	0.035	0.000	0.000	0.000	0.000
154	A	155	GLY	0	0.042	0.018	14.534	0.006	0.006	0.000	0.000	0.000	0.000
155	A	156	LYS	1	0.971	0.986	14.376	0.193	0.193	0.000	0.000	0.000	0.000
156	A	157	LEU	0	-0.040	-0.018	16.027	0.057	0.057	0.000	0.000	0.000	0.000
157	A	158	LEU	0	-0.013	-0.005	10.659	0.072	0.072	0.000	0.000	0.000	0.000
158	A	159	GLU	-1	-0.942	-0.965	10.878	-0.239	-0.239	0.000	0.000	0.000	0.000
159	A	160	ILE	0	-0.060	-0.004	12.699	0.089	0.089	0.000	0.000	0.000	0.000
160	A	161	LYS	1	0.866	0.905	12.078	-0.855	-0.855	0.000	0.000	0.000	0.000
161	A	162	ASN	0	-0.010	-0.018	10.158	0.065	0.065	0.000	0.000	0.000	0.000
162	A	163	VAL	0	-0.006	0.025	10.017	0.188	0.188	0.000	0.000	0.000	0.000
163	A	164	ILE	0	-0.006	0.002	5.581	-0.049	-0.049	0.000	0.000	0.000	0.000
164	A	165	GLY	0	0.031	0.011	6.424	-0.505	-0.505	0.000	0.000	0.000	0.000
165	A	166	SER	0	-0.069	-0.051	9.160	0.095	0.095	0.000	0.000	0.000	0.000
166	A	167	LYS	1	0.893	0.965	12.735	-0.142	-0.142	0.000	0.000	0.000	0.000
167	A	168	TYR	0	-0.015	-0.043	15.411	-0.005	-0.005	0.000	0.000	0.000	0.000
168	A	169	GLY	0	0.003	0.000	17.180	0.002	0.002	0.000	0.000	0.000	0.000
169	A	170	ALA	0	-0.038	-0.016	20.804	0.016	0.016	0.000	0.000	0.000	0.000
170	A	171	THR	0	0.026	0.002	22.868	-0.019	-0.019	0.000	0.000	0.000	0.000
171	A	172	ASP	-1	-0.845	-0.904	23.681	-0.244	-0.244	0.000	0.000	0.000	0.000
172	A	173	LEU	0	0.061	0.023	21.305	-0.017	-0.017	0.000	0.000	0.000	0.000
173	A	174	PHE	0	-0.020	0.009	21.548	-0.041	-0.041	0.000	0.000	0.000	0.000
174	A	175	ALA	0	0.041	0.009	20.797	-0.045	-0.045	0.000	0.000	0.000	0.000
175	A	176	PHE	0	-0.003	-0.003	14.823	-0.035	-0.035	0.000	0.000	0.000	0.000
176	A	177	GLU	-1	-0.773	-0.859	16.781	-0.610	-0.610	0.000	0.000	0.000	0.000
177	A	178	ARG	1	0.773	0.842	17.544	0.471	0.471	0.000	0.000	0.000	0.000
178	A	179	LEU	0	-0.041	-0.018	14.401	-0.052	-0.052	0.000	0.000	0.000	0.000
179	A	180	MET	0	0.005	0.013	11.768	-0.133	-0.133	0.000	0.000	0.000	0.000
180	A	181	SER	0	-0.071	-0.027	12.808	-0.153	-0.153	0.000	0.000	0.000	0.000
181	A	182	LYS	1	0.866	0.951	14.311	0.762	0.762	0.000	0.000	0.000	0.000
182	A	183	TYR	0	-0.045	-0.050	10.263	0.012	0.012	0.000	0.000	0.000	0.000
183	A	184	PRO	0	0.075	0.038	8.272	0.052	0.052	0.000	0.000	0.000	0.000
184	A	185	ASP	-1	-0.945	-0.968	4.754	-3.475	-3.409	-0.001	-0.009	-0.055	0.000
185	A	186	LYS	1	0.781	0.880	4.578	0.126	0.290	-0.001	-0.009	-0.155	0.000
186	A	187	LEU	0	-0.004	0.004	6.198	0.000	0.000	0.000	0.000	0.000	0.000
187	A	188	PHE	0	0.024	0.002	7.596	0.289	0.289	0.000	0.000	0.000	0.000
188	A	189	MET	0	-0.061	0.000	11.336	0.001	0.001	0.000	0.000	0.000	0.000
189	A	190	PHE	0	0.031	0.015	13.273	0.005	0.005	0.000	0.000	0.000	0.000
190	A	191	ALA	0	-0.026	-0.032	16.623	0.054	0.054	0.000	0.000	0.000	0.000
191	A	192	TRP	0	-0.028	-0.025	19.652	-0.004	-0.004	0.000	0.000	0.000	0.000
192	A	193	ASP	-1	-0.770	-0.846	22.918	0.028	0.028	0.000	0.000	0.000	0.000
193	A	194	GLU	-1	-0.826	-0.909	24.558	-0.046	-0.046	0.000	0.000	0.000	0.000
194	A	195	ALA	0	0.014	0.021	23.805	-0.015	-0.015	0.000	0.000	0.000	0.000
195	A	196	LEU	0	-0.009	0.008	20.470	-0.035	-0.035	0.000	0.000	0.000	0.000
196	A	197	ALA	0	0.056	0.020	21.119	-0.031	-0.031	0.000	0.000	0.000	0.000
197	A	198	MET	0	-0.037	-0.006	22.701	-0.030	-0.030	0.000	0.000	0.000	0.000
198	A	199	GLY	0	0.047	0.026	19.030	-0.042	-0.042	0.000	0.000	0.000	0.000
199	A	200	LEU	0	-0.037	-0.019	17.691	-0.059	-0.059	0.000	0.000	0.000	0.000
200	A	201	THR	0	-0.074	-0.039	18.300	-0.070	-0.070	0.000	0.000	0.000	0.000
201	A	202	MET	0	-0.024	0.009	17.519	-0.060	-0.060	0.000	0.000	0.000	0.000
202	A	203	GLY	0	0.030	0.011	14.381	-0.073	-0.073	0.000	0.000	0.000	0.000
203	A	204	ALA	0	-0.022	-0.006	13.191	-0.047	-0.047	0.000	0.000	0.000	0.000
204	A	205	LYS	1	0.882	0.910	11.980	0.456	0.456	0.000	0.000	0.000	0.000
205	A	206	GLY	0	0.055	0.043	13.006	0.104	0.104	0.000	0.000	0.000	0.000
206	A	207	PHE	0	-0.035	-0.022	13.888	-0.061	-0.061	0.000	0.000	0.000	0.000
207	A	208	ILE	0	-0.023	-0.014	14.747	0.047	0.047	0.000	0.000	0.000	0.000
208	A	209	GLY	0	0.045	0.018	18.629	-0.033	-0.033	0.000	0.000	0.000	0.000
209	A	210	SER	0	-0.059	-0.018	22.400	0.027	0.027	0.000	0.000	0.000	0.000
210	A	211	THR	0	0.012	-0.021	25.881	0.010	0.010	0.000	0.000	0.000	0.000
211	A	212	TYR	0	0.072	0.024	20.722	-0.007	-0.007	0.000	0.000	0.000	0.000
212	A	213	ASN	0	-0.083	-0.068	25.655	0.032	0.032	0.000	0.000	0.000	0.000
213	A	214	VAL	0	-0.012	-0.011	27.607	0.008	0.008	0.000	0.000	0.000	0.000
214	A	215	ASN	0	0.033	0.020	28.882	-0.003	-0.003	0.000	0.000	0.000	0.000
215	A	216	ALA	0	0.067	0.037	24.740	-0.015	-0.015	0.000	0.000	0.000	0.000
216	A	217	LYS	1	0.905	0.955	25.757	-0.052	-0.052	0.000	0.000	0.000	0.000
217	A	218	GLY	0	0.024	0.011	27.962	-0.013	-0.013	0.000	0.000	0.000	0.000
218	A	219	ALA	0	0.029	0.018	23.660	-0.018	-0.018	0.000	0.000	0.000	0.000
219	A	220	ASN	0	0.054	0.004	21.664	-0.036	-0.036	0.000	0.000	0.000	0.000
220	A	221	ALA	0	-0.066	-0.014	24.062	-0.019	-0.019	0.000	0.000	0.000	0.000
221	A	222	ILE	0	0.011	0.013	23.976	-0.021	-0.021	0.000	0.000	0.000	0.000
222	A	223	ILE	0	0.021	0.010	19.254	-0.032	-0.032	0.000	0.000	0.000	0.000
223	A	224	LYS	1	0.951	0.975	22.180	-0.013	-0.013	0.000	0.000	0.000	0.000
224	A	225	ALA	0	-0.002	-0.001	24.144	-0.021	-0.021	0.000	0.000	0.000	0.000
225	A	226	TRP	0	0.004	-0.012	18.418	-0.026	-0.026	0.000	0.000	0.000	0.000
226	A	227	GLU	-1	-0.902	-0.941	17.451	-0.267	-0.267	0.000	0.000	0.000	0.000
227	A	228	ALA	0	-0.062	-0.031	21.822	-0.027	-0.027	0.000	0.000	0.000	0.000
228	A	229	ASN	0	-0.016	0.000	22.129	-0.008	-0.008	0.000	0.000	0.000	0.000
229	A	230	ASP	-1	-0.837	-0.901	25.733	-0.141	-0.141	0.000	0.000	0.000	0.000
230	A	231	LYS	1	0.877	0.915	25.770	0.290	0.290	0.000	0.000	0.000	0.000
231	A	232	GLU	-1	-0.848	-0.931	29.640	-0.167	-0.167	0.000	0.000	0.000	0.000
232	A	233	ALA	0	-0.020	-0.006	30.548	0.014	0.014	0.000	0.000	0.000	0.000
233	A	234	VAL	0	0.002	0.009	25.987	0.013	0.013	0.000	0.000	0.000	0.000
234	A	235	MET	0	-0.033	0.007	28.613	0.013	0.013	0.000	0.000	0.000	0.000
235	A	236	LYS	1	0.978	0.990	31.171	0.073	0.073	0.000	0.000	0.000	0.000
236	A	237	LEU	0	-0.027	-0.008	29.076	0.015	0.015	0.000	0.000	0.000	0.000
237	A	238	THR	0	0.011	-0.018	27.796	0.012	0.012	0.000	0.000	0.000	0.000
238	A	239	HIS	0	-0.002	0.001	29.645	0.013	0.013	0.000	0.000	0.000	0.000
239	A	240	THR	0	-0.017	-0.022	33.245	0.010	0.010	0.000	0.000	0.000	0.000
240	A	241	TYR	0	-0.056	-0.040	27.017	0.017	0.017	0.000	0.000	0.000	0.000
241	A	242	ASN	0	0.007	-0.021	29.068	0.018	0.018	0.000	0.000	0.000	0.000
242	A	243	ASP	-1	-0.904	-0.941	32.006	-0.036	-0.036	0.000	0.000	0.000	0.000
243	A	244	TYR	0	-0.050	-0.032	29.714	0.012	0.012	0.000	0.000	0.000	0.000
244	A	245	VAL	0	-0.024	-0.018	29.242	0.011	0.011	0.000	0.000	0.000	0.000
245	A	246	LEU	0	0.003	-0.006	32.575	0.007	0.007	0.000	0.000	0.000	0.000
246	A	247	ASP	-1	-0.764	-0.836	35.708	0.001	0.001	0.000	0.000	0.000	0.000
247	A	248	LEU	0	-0.031	-0.005	31.873	0.007	0.007	0.000	0.000	0.000	0.000
248	A	249	ILE	0	-0.020	-0.020	32.561	0.007	0.007	0.000	0.000	0.000	0.000
249	A	250	SER	0	-0.060	-0.027	35.753	0.000	0.000	0.000	0.000	0.000	0.000
250	A	251	LYS	1	0.800	0.895	38.536	-0.031	-0.031	0.000	0.000	0.000	0.000
251	A	252	GLY	0	0.030	0.013	37.091	0.001	0.001	0.000	0.000	0.000	0.000
252	A	253	LEU	0	0.062	0.034	29.321	0.006	0.006	0.000	0.000	0.000	0.000
253	A	254	MET	0	0.020	0.015	31.158	0.002	0.002	0.000	0.000	0.000	0.000
254	A	255	GLN	0	-0.039	-0.031	33.569	0.008	0.008	0.000	0.000	0.000	0.000
255	A	256	SER	0	0.041	0.010	35.704	0.001	0.001	0.000	0.000	0.000	0.000
256	A	257	LEU	0	-0.028	-0.006	29.709	0.003	0.003	0.000	0.000	0.000	0.000
257	A	258	LYS	1	0.774	0.864	33.082	-0.133	-0.133	0.000	0.000	0.000	0.000
258	A	259	ALA	0	-0.018	-0.007	35.464	0.003	0.003	0.000	0.000	0.000	0.000
259	A	260	ILE	0	0.013	0.011	34.955	-0.001	-0.001	0.000	0.000	0.000	0.000
260	A	261	MET	0	-0.024	-0.001	29.623	0.004	0.004	0.000	0.000	0.000	0.000
261	A	262	ARG	1	0.915	0.962	35.580	-0.095	-0.095	0.000	0.000	0.000	0.000
262	A	263	LEU	0	-0.058	-0.015	39.128	-0.001	-0.001	0.000	0.000	0.000	0.000
263	A	264	HIS	0	-0.096	-0.053	36.272	-0.006	-0.006	0.000	0.000	0.000	0.000
264	A	265	GLY	0	-0.023	0.000	37.988	0.006	0.006	0.000	0.000	0.000	0.000
265	A	266	VAL	0	-0.015	-0.003	33.225	0.010	0.010	0.000	0.000	0.000	0.000
266	A	267	ASP	-1	-0.802	-0.891	36.697	0.125	0.125	0.000	0.000	0.000	0.000
267	A	268	ALA	0	-0.046	-0.045	33.847	0.009	0.009	0.000	0.000	0.000	0.000
268	A	269	GLY	0	-0.004	0.001	35.316	0.000	0.000	0.000	0.000	0.000	0.000
269	A	270	TYR	0	-0.106	-0.109	38.295	-0.007	-0.007	0.000	0.000	0.000	0.000
270	A	271	THR	0	0.036	0.033	35.742	0.009	0.009	0.000	0.000	0.000	0.000
271	A	272	ARG	1	0.735	0.854	35.299	-0.160	-0.160	0.000	0.000	0.000	0.000
272	A	273	LYS	1	0.972	0.985	38.156	-0.085	-0.085	0.000	0.000	0.000	0.000
273	A	274	PRO	0	0.038	0.010	37.664	0.007	0.007	0.000	0.000	0.000	0.000
274	A	275	PHE	0	-0.011	-0.009	33.274	-0.007	-0.007	0.000	0.000	0.000	0.000
275	A	276	TRP	0	0.022	0.016	39.215	0.003	0.003	0.000	0.000	0.000	0.000
276	A	277	ARG	1	0.793	0.882	41.019	-0.084	-0.084	0.000	0.000	0.000	0.000
277	A	278	TYR	0	0.034	0.022	40.205	0.000	0.000	0.000	0.000	0.000	0.000
278	A	279	GLU	-1	-0.836	-0.910	45.108	0.054	0.054	0.000	0.000	0.000	0.000
279	A	280	ASP	-1	-0.778	-0.865	45.026	0.077	0.077	0.000	0.000	0.000	0.000
280	A	281	GLU	-1	-0.840	-0.942	46.008	0.051	0.051	0.000	0.000	0.000	0.000
281	A	282	GLU	-1	-0.853	-0.899	45.976	0.036	0.036	0.000	0.000	0.000	0.000
282	A	283	ILE	0	-0.013	-0.021	39.651	-0.002	-0.002	0.000	0.000	0.000	0.000
283	A	284	LYS	1	0.861	0.938	42.137	-0.057	-0.057	0.000	0.000	0.000	0.000
284	A	285	LYS	1	0.858	0.906	43.837	-0.042	-0.042	0.000	0.000	0.000	0.000
285	A	286	HIS	0	-0.026	-0.008	38.254	-0.004	-0.004	0.000	0.000	0.000	0.000
286	A	287	ALA	0	0.028	0.006	39.367	-0.002	-0.002	0.000	0.000	0.000	0.000
287	A	288	GLU	-1	-0.797	-0.867	40.030	0.048	0.048	0.000	0.000	0.000	0.000
288	A	289	PHE	0	-0.017	0.003	41.457	-0.002	-0.002	0.000	0.000	0.000	0.000
289	A	290	ILE	0	0.017	0.007	35.720	-0.004	-0.004	0.000	0.000	0.000	0.000
290	A	291	THR	0	0.005	-0.032	37.866	0.001	0.001	0.000	0.000	0.000	0.000
291	A	292	ASP	-1	-0.851	-0.923	38.920	0.037	0.037	0.000	0.000	0.000	0.000
292	A	293	LYS	1	0.782	0.903	39.611	0.003	0.003	0.000	0.000	0.000	0.000
293	A	294	TYR	0	-0.020	-0.038	34.832	-0.007	-0.007	0.000	0.000	0.000	0.000
294	A	295	LEU	0	-0.045	0.005	33.026	0.001	0.001	0.000	0.000	0.000	0.000
295	A	296	LYS	1	0.768	0.877	35.708	-0.040	-0.040	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

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