FMO DATABASE

FMODB ID: QV11Y

Calculation Name: 5DH0-B-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5DH0

Chain ID: B

ChEMBL ID:

UniProt ID: Q47NS2

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	279
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3687267.291846
FMO2-HF: Nuclear repulsion	3580639.118398
FMO2-HF: Total energy	-106628.173448
FMO2-MP2: Total energy	-106945.337428

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(B:58:HIS)

Summations of interaction energy for fragment #1(B:58: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.
8.392	10.194	-0.032	-0.823	-0.947	0.002

Interaction energy analysis for fragmet #1(B:58:HIS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.069 / q_NPA : -0.046

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	B	60	HIS	0	-0.032	-0.024	3.793	-0.420	1.382	-0.032	-0.823	-0.947	0.002
4	B	61	HIS	1	0.804	0.909	6.510	-0.144	-0.144	0.000	0.000	0.000	0.000
5	B	62	HIS	0	-0.076	-0.032	4.880	0.646	0.646	0.000	0.000	0.000	0.000
6	B	63	SER	0	0.029	0.019	8.276	-0.262	-0.262	0.000	0.000	0.000	0.000
7	B	89	GLU	-1	-1.021	-1.021	47.926	0.087	0.087	0.000	0.000	0.000	0.000
8	B	90	ILE	0	0.014	0.001	44.324	-0.002	-0.002	0.000	0.000	0.000	0.000
9	B	91	PRO	0	-0.008	-0.001	47.569	-0.003	-0.003	0.000	0.000	0.000	0.000
10	B	92	ALA	0	-0.021	-0.006	49.420	0.003	0.003	0.000	0.000	0.000	0.000
11	B	93	ASP	-1	-0.956	-0.980	50.693	0.081	0.081	0.000	0.000	0.000	0.000
12	B	94	PRO	0	0.000	0.018	46.606	-0.004	-0.004	0.000	0.000	0.000	0.000
13	B	95	GLN	0	-0.080	-0.061	48.891	-0.001	-0.001	0.000	0.000	0.000	0.000
14	B	96	ARG	1	0.807	0.896	47.446	-0.079	-0.079	0.000	0.000	0.000	0.000
15	B	97	ILE	0	0.097	0.048	41.440	0.001	0.001	0.000	0.000	0.000	0.000
16	B	98	VAL	0	-0.034	-0.008	39.081	-0.001	-0.001	0.000	0.000	0.000	0.000
17	B	99	ALA	0	0.007	0.006	36.950	0.004	0.004	0.000	0.000	0.000	0.000
18	B	100	LEU	0	0.012	0.003	33.810	0.000	0.000	0.000	0.000	0.000	0.000
19	B	101	GLU	-1	-0.728	-0.856	26.671	0.279	0.279	0.000	0.000	0.000	0.000
20	B	102	PHE	0	-0.049	-0.033	25.807	0.004	0.004	0.000	0.000	0.000	0.000
21	B	103	GLY	0	0.043	0.023	31.794	-0.004	-0.004	0.000	0.000	0.000	0.000
22	B	104	THR	0	-0.008	-0.010	33.980	-0.009	-0.009	0.000	0.000	0.000	0.000
23	B	105	GLU	-1	-0.776	-0.880	31.245	0.196	0.196	0.000	0.000	0.000	0.000
24	B	106	VAL	0	-0.007	0.005	35.346	-0.005	-0.005	0.000	0.000	0.000	0.000
25	B	107	VAL	0	-0.017	-0.009	37.993	-0.006	-0.006	0.000	0.000	0.000	0.000
26	B	108	LEU	0	-0.017	0.001	36.421	-0.006	-0.006	0.000	0.000	0.000	0.000
27	B	109	GLU	-1	-0.820	-0.872	36.728	0.159	0.159	0.000	0.000	0.000	0.000
28	B	110	ALA	0	-0.013	0.008	40.768	-0.005	-0.005	0.000	0.000	0.000	0.000
29	B	111	GLY	0	-0.061	-0.022	43.430	-0.006	-0.006	0.000	0.000	0.000	0.000
30	B	112	ILE	0	-0.059	-0.032	43.840	-0.006	-0.006	0.000	0.000	0.000	0.000
31	B	113	GLU	-1	-0.951	-0.976	43.537	0.088	0.088	0.000	0.000	0.000	0.000
32	B	114	PRO	0	-0.052	-0.007	40.235	-0.003	-0.003	0.000	0.000	0.000	0.000
33	B	115	VAL	0	-0.028	-0.033	43.149	-0.004	-0.004	0.000	0.000	0.000	0.000
34	B	116	GLY	0	-0.018	-0.019	41.100	-0.004	-0.004	0.000	0.000	0.000	0.000
35	B	117	VAL	0	0.002	0.011	36.444	0.004	0.004	0.000	0.000	0.000	0.000
36	B	118	ILE	0	0.001	0.001	29.497	-0.003	-0.003	0.000	0.000	0.000	0.000
37	B	119	GLU	-1	-0.934	-0.988	30.997	0.124	0.124	0.000	0.000	0.000	0.000
38	B	120	PRO	0	-0.006	0.024	31.407	0.014	0.014	0.000	0.000	0.000	0.000
39	B	121	VAL	0	0.016	-0.009	26.566	-0.003	-0.003	0.000	0.000	0.000	0.000
40	B	122	ALA	0	0.004	-0.007	29.980	0.005	0.005	0.000	0.000	0.000	0.000
41	B	123	THR	0	-0.006	-0.011	25.745	-0.005	-0.005	0.000	0.000	0.000	0.000
42	B	124	LEU	0	-0.042	-0.012	26.543	0.009	0.009	0.000	0.000	0.000	0.000
43	B	125	TYR	0	-0.053	-0.045	29.852	-0.003	-0.003	0.000	0.000	0.000	0.000
44	B	126	THR	0	-0.014	-0.040	33.533	-0.004	-0.004	0.000	0.000	0.000	0.000
45	B	127	ALA	0	-0.013	-0.026	36.144	-0.002	-0.002	0.000	0.000	0.000	0.000
46	B	128	GLU	-1	-0.985	-0.992	37.376	0.086	0.086	0.000	0.000	0.000	0.000
47	B	129	GLU	-1	-0.786	-0.868	37.098	0.137	0.137	0.000	0.000	0.000	0.000
48	B	130	PHE	0	-0.014	-0.004	33.373	-0.001	-0.001	0.000	0.000	0.000	0.000
49	B	131	GLU	-1	-0.940	-0.957	37.142	0.082	0.082	0.000	0.000	0.000	0.000
50	B	132	GLN	0	0.013	0.008	40.328	-0.002	-0.002	0.000	0.000	0.000	0.000
51	B	133	LEU	0	0.021	0.023	35.541	-0.003	-0.003	0.000	0.000	0.000	0.000
52	B	134	SER	0	-0.043	-0.027	37.766	0.001	0.001	0.000	0.000	0.000	0.000
53	B	135	THR	0	-0.156	-0.081	39.172	-0.006	-0.006	0.000	0.000	0.000	0.000
54	B	136	TYR	0	-0.023	-0.012	40.098	-0.002	-0.002	0.000	0.000	0.000	0.000
55	B	137	PRO	0	-0.010	-0.005	40.549	0.001	0.001	0.000	0.000	0.000	0.000
56	B	138	VAL	0	0.016	0.024	34.945	0.004	0.004	0.000	0.000	0.000	0.000
57	B	139	VAL	0	-0.040	-0.030	36.858	-0.005	-0.005	0.000	0.000	0.000	0.000
58	B	140	GLN	0	-0.004	-0.013	31.028	0.000	0.000	0.000	0.000	0.000	0.000
59	B	141	SER	0	0.043	0.036	29.917	0.004	0.004	0.000	0.000	0.000	0.000
60	B	142	ALA	0	0.097	0.035	26.025	0.010	0.010	0.000	0.000	0.000	0.000
61	B	143	SER	0	-0.111	-0.054	25.005	0.015	0.015	0.000	0.000	0.000	0.000
62	B	144	LEU	0	0.025	0.002	25.915	0.008	0.008	0.000	0.000	0.000	0.000
63	B	145	GLU	-1	-0.970	-0.959	28.510	0.129	0.129	0.000	0.000	0.000	0.000
64	B	146	ILE	0	0.014	-0.006	30.854	-0.005	-0.005	0.000	0.000	0.000	0.000
65	B	147	ASN	0	-0.009	-0.002	34.394	-0.009	-0.009	0.000	0.000	0.000	0.000
66	B	148	MET	0	0.045	0.002	36.966	-0.004	-0.004	0.000	0.000	0.000	0.000
67	B	149	GLU	-1	-0.967	-0.982	40.097	0.070	0.070	0.000	0.000	0.000	0.000
68	B	150	ALA	0	0.024	0.020	39.875	-0.003	-0.003	0.000	0.000	0.000	0.000
69	B	151	ILE	0	0.010	0.008	37.932	-0.002	-0.002	0.000	0.000	0.000	0.000
70	B	152	ALA	0	-0.018	-0.018	42.206	-0.002	-0.002	0.000	0.000	0.000	0.000
71	B	153	GLU	-1	-1.014	-1.008	45.220	0.068	0.068	0.000	0.000	0.000	0.000
72	B	154	ALA	0	0.002	0.013	43.944	-0.003	-0.003	0.000	0.000	0.000	0.000
73	B	155	GLN	0	-0.114	-0.046	45.982	-0.002	-0.002	0.000	0.000	0.000	0.000
74	B	156	PRO	0	0.018	0.026	43.728	-0.002	-0.002	0.000	0.000	0.000	0.000
75	B	157	ASP	-1	-0.868	-0.938	46.491	0.086	0.086	0.000	0.000	0.000	0.000
76	B	158	LEU	0	-0.002	-0.009	43.217	0.000	0.000	0.000	0.000	0.000	0.000
77	B	159	ILE	0	-0.020	0.008	38.877	0.001	0.001	0.000	0.000	0.000	0.000
78	B	160	ILE	0	0.017	0.011	37.853	0.002	0.002	0.000	0.000	0.000	0.000
79	B	161	GLY	0	0.032	0.011	34.468	0.000	0.000	0.000	0.000	0.000	0.000
80	B	162	GLY	0	0.030	0.005	31.213	-0.003	-0.003	0.000	0.000	0.000	0.000
81	B	163	VAL	0	-0.065	-0.031	29.453	0.001	0.001	0.000	0.000	0.000	0.000
82	B	164	ARG	1	0.864	0.922	22.750	-0.331	-0.331	0.000	0.000	0.000	0.000
83	B	165	VAL	0	0.051	0.025	25.773	-0.011	-0.011	0.000	0.000	0.000	0.000
84	B	166	GLU	-1	-0.922	-0.969	22.120	0.384	0.384	0.000	0.000	0.000	0.000
85	B	167	SER	0	-0.071	-0.051	25.273	0.000	0.000	0.000	0.000	0.000	0.000
86	B	168	HIS	0	-0.068	-0.039	27.250	-0.032	-0.032	0.000	0.000	0.000	0.000
87	B	169	ASP	-1	-0.945	-0.979	30.120	0.182	0.182	0.000	0.000	0.000	0.000
88	B	170	GLU	-1	-0.947	-0.971	27.757	0.217	0.217	0.000	0.000	0.000	0.000
89	B	171	TYR	0	0.031	-0.008	28.882	-0.017	-0.017	0.000	0.000	0.000	0.000
90	B	172	VAL	0	0.001	0.021	33.090	-0.011	-0.011	0.000	0.000	0.000	0.000
91	B	173	GLY	0	-0.044	-0.021	35.232	-0.010	-0.010	0.000	0.000	0.000	0.000
92	B	174	ILE	0	0.015	0.006	31.830	-0.010	-0.010	0.000	0.000	0.000	0.000
93	B	175	ARG	1	0.849	0.919	36.198	-0.129	-0.129	0.000	0.000	0.000	0.000
94	B	176	GLU	-1	-0.938	-0.967	38.301	0.100	0.100	0.000	0.000	0.000	0.000
95	B	177	ASP	-1	-0.912	-0.960	39.205	0.097	0.097	0.000	0.000	0.000	0.000
96	B	178	LEU	0	0.003	-0.003	36.947	-0.006	-0.006	0.000	0.000	0.000	0.000
97	B	179	GLU	-1	-0.776	-0.864	41.338	0.104	0.104	0.000	0.000	0.000	0.000
98	B	180	LYS	1	0.691	0.853	43.071	-0.097	-0.097	0.000	0.000	0.000	0.000
99	B	181	ILE	0	-0.091	-0.034	42.493	-0.005	-0.005	0.000	0.000	0.000	0.000
100	B	182	ALA	0	-0.006	-0.004	44.860	-0.004	-0.004	0.000	0.000	0.000	0.000
101	B	183	PRO	0	0.012	0.010	44.633	0.003	0.003	0.000	0.000	0.000	0.000
102	B	184	THR	0	-0.007	-0.009	38.985	0.002	0.002	0.000	0.000	0.000	0.000
103	B	185	VAL	0	-0.062	-0.030	39.182	0.000	0.000	0.000	0.000	0.000	0.000
104	B	186	PHE	0	0.014	-0.001	34.558	0.003	0.003	0.000	0.000	0.000	0.000
105	B	187	PHE	0	-0.002	-0.004	34.573	-0.005	-0.005	0.000	0.000	0.000	0.000
106	B	188	ASP	-1	-0.837	-0.914	30.519	0.223	0.223	0.000	0.000	0.000	0.000
107	B	189	PHE	0	-0.055	-0.024	24.975	-0.007	-0.007	0.000	0.000	0.000	0.000
108	B	190	ASP	-1	-0.875	-0.944	24.115	0.401	0.401	0.000	0.000	0.000	0.000
109	B	191	GLY	0	-0.022	-0.014	22.080	-0.006	-0.006	0.000	0.000	0.000	0.000
110	B	192	ALA	0	0.000	-0.008	20.773	-0.013	-0.013	0.000	0.000	0.000	0.000
111	B	193	GLY	0	0.059	0.036	22.826	0.003	0.003	0.000	0.000	0.000	0.000
112	B	194	SER	0	-0.012	-0.029	25.067	-0.023	-0.023	0.000	0.000	0.000	0.000
113	B	195	GLY	0	-0.033	-0.005	27.493	-0.021	-0.021	0.000	0.000	0.000	0.000
114	B	196	LEU	0	0.008	0.009	24.676	-0.017	-0.017	0.000	0.000	0.000	0.000
115	B	197	ARG	1	0.875	0.936	27.916	-0.293	-0.293	0.000	0.000	0.000	0.000
116	B	198	ASN	0	-0.001	0.002	31.623	-0.028	-0.028	0.000	0.000	0.000	0.000
117	B	199	MET	0	-0.011	0.026	29.744	-0.019	-0.019	0.000	0.000	0.000	0.000
118	B	200	THR	0	0.022	-0.022	32.131	-0.015	-0.015	0.000	0.000	0.000	0.000
119	B	201	LEU	0	-0.018	0.021	34.760	-0.013	-0.013	0.000	0.000	0.000	0.000
120	B	202	GLU	-1	-0.842	-0.915	36.648	0.147	0.147	0.000	0.000	0.000	0.000
121	B	203	LEU	0	-0.045	-0.020	34.605	-0.011	-0.011	0.000	0.000	0.000	0.000
122	B	204	SER	0	0.022	-0.014	38.474	-0.009	-0.009	0.000	0.000	0.000	0.000
123	B	205	ARG	1	0.720	0.837	39.937	-0.153	-0.153	0.000	0.000	0.000	0.000
124	B	206	VAL	0	-0.070	-0.023	41.600	-0.007	-0.007	0.000	0.000	0.000	0.000
125	B	207	VAL	0	-0.040	-0.012	41.957	-0.006	-0.006	0.000	0.000	0.000	0.000
126	B	208	GLY	0	-0.011	-0.002	44.608	-0.004	-0.004	0.000	0.000	0.000	0.000
127	B	209	ASP	-1	-0.821	-0.898	42.632	0.120	0.120	0.000	0.000	0.000	0.000
128	B	210	GLY	0	-0.001	-0.011	43.583	0.004	0.004	0.000	0.000	0.000	0.000
129	B	211	GLU	-1	-0.950	-0.966	44.236	0.100	0.100	0.000	0.000	0.000	0.000
130	B	212	ARG	1	0.779	0.858	39.551	-0.136	-0.136	0.000	0.000	0.000	0.000
131	B	213	ALA	0	0.020	0.010	40.014	0.005	0.005	0.000	0.000	0.000	0.000
132	B	214	GLU	-1	-0.826	-0.902	40.574	0.132	0.132	0.000	0.000	0.000	0.000
133	B	215	ALA	0	-0.028	-0.005	42.356	0.002	0.002	0.000	0.000	0.000	0.000
134	B	216	GLU	-1	-0.820	-0.909	38.552	0.153	0.153	0.000	0.000	0.000	0.000
135	B	217	GLN	0	-0.051	-0.034	37.324	0.002	0.002	0.000	0.000	0.000	0.000
136	B	218	GLN	0	-0.034	-0.019	38.715	0.002	0.002	0.000	0.000	0.000	0.000
137	B	219	ARG	1	0.853	0.944	39.007	-0.146	-0.146	0.000	0.000	0.000	0.000
138	B	220	PHE	0	-0.017	-0.010	31.296	0.004	0.004	0.000	0.000	0.000	0.000
139	B	221	GLU	-1	-0.893	-0.953	36.867	0.178	0.178	0.000	0.000	0.000	0.000
140	B	222	GLU	-1	-0.929	-0.969	38.060	0.127	0.127	0.000	0.000	0.000	0.000
141	B	223	ARG	1	0.744	0.814	37.752	-0.150	-0.150	0.000	0.000	0.000	0.000
142	B	224	VAL	0	0.003	0.007	33.500	0.003	0.003	0.000	0.000	0.000	0.000
143	B	225	GLU	-1	-0.958	-0.976	36.106	0.149	0.149	0.000	0.000	0.000	0.000
144	B	226	GLU	-1	-0.908	-0.919	38.864	0.135	0.135	0.000	0.000	0.000	0.000
145	B	227	ILE	0	0.003	-0.004	34.797	-0.004	-0.004	0.000	0.000	0.000	0.000
146	B	228	SER	0	0.007	0.006	34.743	-0.003	-0.003	0.000	0.000	0.000	0.000
147	B	229	THR	0	-0.081	-0.046	36.437	-0.003	-0.003	0.000	0.000	0.000	0.000
148	B	230	ALA	0	-0.068	-0.034	39.856	-0.005	-0.005	0.000	0.000	0.000	0.000
149	B	231	TYR	0	-0.069	-0.060	35.997	-0.008	-0.008	0.000	0.000	0.000	0.000
150	B	232	ALA	0	0.022	0.026	35.582	0.009	0.009	0.000	0.000	0.000	0.000
151	B	233	ASP	-1	-0.952	-0.979	35.156	0.140	0.140	0.000	0.000	0.000	0.000
152	B	234	GLN	0	0.038	0.014	33.467	0.007	0.007	0.000	0.000	0.000	0.000
153	B	235	LEU	0	-0.009	0.002	30.932	0.014	0.014	0.000	0.000	0.000	0.000
154	B	236	ALA	0	-0.059	-0.015	30.155	0.017	0.017	0.000	0.000	0.000	0.000
155	B	237	ASP	-1	-0.953	-0.987	30.493	0.176	0.176	0.000	0.000	0.000	0.000
156	B	238	THR	0	-0.076	-0.035	27.639	0.000	0.000	0.000	0.000	0.000	0.000
157	B	239	THR	0	-0.121	-0.051	22.039	0.016	0.016	0.000	0.000	0.000	0.000
158	B	240	PHE	0	0.062	0.017	23.878	-0.010	-0.010	0.000	0.000	0.000	0.000
159	B	241	ALA	0	0.015	-0.005	18.940	0.052	0.052	0.000	0.000	0.000	0.000
160	B	242	LEU	0	0.010	0.037	19.841	-0.045	-0.045	0.000	0.000	0.000	0.000
161	B	243	VAL	0	-0.029	-0.017	17.124	0.079	0.079	0.000	0.000	0.000	0.000
162	B	244	PHE	0	0.044	0.020	15.552	-0.036	-0.036	0.000	0.000	0.000	0.000
163	B	245	GLY	0	0.021	0.013	16.037	0.062	0.062	0.000	0.000	0.000	0.000
164	B	246	VAL	0	-0.038	-0.028	12.120	0.011	0.011	0.000	0.000	0.000	0.000
165	B	247	ASP	-1	-0.931	-0.973	14.980	0.021	0.021	0.000	0.000	0.000	0.000
166	B	248	GLY	0	-0.026	-0.018	12.957	-0.018	-0.018	0.000	0.000	0.000	0.000
167	B	249	GLU	-1	-0.798	-0.889	6.935	-0.293	-0.293	0.000	0.000	0.000	0.000
168	B	250	PHE	0	-0.008	-0.010	11.369	-0.014	-0.014	0.000	0.000	0.000	0.000
169	B	251	ALA	0	0.013	0.009	11.386	0.185	0.185	0.000	0.000	0.000	0.000
170	B	252	VAL	0	-0.014	-0.006	12.916	-0.131	-0.131	0.000	0.000	0.000	0.000
171	B	253	VAL	0	-0.008	-0.002	14.390	0.133	0.133	0.000	0.000	0.000	0.000
172	B	254	ASN	0	0.037	0.019	15.446	-0.054	-0.054	0.000	0.000	0.000	0.000
173	B	255	THR	0	-0.026	-0.028	17.324	-0.074	-0.074	0.000	0.000	0.000	0.000
174	B	256	ASN	0	-0.027	-0.013	17.720	-0.040	-0.040	0.000	0.000	0.000	0.000
175	B	257	ALA	0	-0.007	-0.007	19.028	-0.018	-0.018	0.000	0.000	0.000	0.000
176	B	258	TRP	0	0.017	0.004	17.038	0.026	0.026	0.000	0.000	0.000	0.000
177	B	259	GLY	0	0.079	0.035	23.239	-0.011	-0.011	0.000	0.000	0.000	0.000
178	B	260	GLY	0	0.021	0.021	21.137	-0.017	-0.017	0.000	0.000	0.000	0.000
179	B	261	GLU	-1	-0.764	-0.858	22.200	0.317	0.317	0.000	0.000	0.000	0.000
180	B	262	ILE	0	-0.025	0.005	24.176	-0.027	-0.027	0.000	0.000	0.000	0.000
181	B	263	LEU	0	0.018	0.005	23.940	-0.021	-0.021	0.000	0.000	0.000	0.000
182	B	264	HIS	0	-0.013	-0.010	23.820	-0.009	-0.009	0.000	0.000	0.000	0.000
183	B	265	THR	0	-0.090	-0.057	25.911	-0.021	-0.021	0.000	0.000	0.000	0.000
184	B	266	LEU	0	-0.026	0.000	29.091	-0.018	-0.018	0.000	0.000	0.000	0.000
185	B	267	GLY	0	-0.047	-0.022	29.229	-0.018	-0.018	0.000	0.000	0.000	0.000
186	B	268	ALA	0	-0.030	-0.005	26.869	-0.008	-0.008	0.000	0.000	0.000	0.000
187	B	269	LYS	1	0.859	0.943	24.175	-0.252	-0.252	0.000	0.000	0.000	0.000
188	B	270	GLN	0	-0.045	-0.037	20.684	0.007	0.007	0.000	0.000	0.000	0.000
189	B	271	SER	0	-0.001	-0.029	17.444	0.043	0.043	0.000	0.000	0.000	0.000
190	B	272	LYS	1	0.835	0.903	14.377	-0.575	-0.575	0.000	0.000	0.000	0.000
191	B	273	ALA	0	-0.012	0.004	13.067	0.147	0.147	0.000	0.000	0.000	0.000
192	B	274	GLN	0	0.021	0.011	12.560	0.223	0.223	0.000	0.000	0.000	0.000
193	B	275	GLN	0	0.008	0.006	13.522	0.108	0.108	0.000	0.000	0.000	0.000
194	B	276	PRO	0	-0.068	-0.037	8.269	0.054	0.054	0.000	0.000	0.000	0.000
195	B	277	ALA	0	0.005	0.017	9.482	0.365	0.365	0.000	0.000	0.000	0.000
196	B	278	GLY	0	-0.048	-0.024	11.438	-0.024	-0.024	0.000	0.000	0.000	0.000
197	B	279	GLU	-1	-0.917	-0.964	13.609	0.559	0.559	0.000	0.000	0.000	0.000
198	B	280	ASN	0	-0.086	-0.033	11.004	-0.201	-0.201	0.000	0.000	0.000	0.000
199	B	281	PHE	0	0.056	0.026	14.127	-0.005	-0.005	0.000	0.000	0.000	0.000
200	B	282	ALA	0	0.024	0.013	13.351	-0.090	-0.090	0.000	0.000	0.000	0.000
201	B	283	ALA	0	-0.004	0.020	9.816	0.235	0.235	0.000	0.000	0.000	0.000
202	B	284	PHE	0	-0.011	-0.016	7.204	-0.337	-0.337	0.000	0.000	0.000	0.000
203	B	285	TYR	0	-0.065	-0.056	7.319	0.843	0.843	0.000	0.000	0.000	0.000
204	B	286	SER	0	-0.011	-0.043	7.006	-0.296	-0.296	0.000	0.000	0.000	0.000
205	B	287	TYR	0	0.050	0.005	8.707	0.112	0.112	0.000	0.000	0.000	0.000
206	B	288	GLU	-1	-0.921	-0.944	9.410	-0.322	-0.322	0.000	0.000	0.000	0.000
207	B	289	GLU	-1	-0.862	-0.904	5.489	2.028	2.028	0.000	0.000	0.000	0.000
208	B	290	ILE	0	0.034	0.024	10.235	0.120	0.120	0.000	0.000	0.000	0.000
209	B	291	ASP	-1	-0.893	-0.950	13.664	0.228	0.228	0.000	0.000	0.000	0.000
210	B	292	GLU	-1	-0.956	-0.958	10.428	0.828	0.828	0.000	0.000	0.000	0.000
211	B	293	LEU	0	-0.032	-0.017	13.732	0.022	0.022	0.000	0.000	0.000	0.000
212	B	294	SER	0	-0.058	-0.042	16.854	-0.048	-0.048	0.000	0.000	0.000	0.000
213	B	295	ASP	-1	-0.860	-0.905	18.664	0.468	0.468	0.000	0.000	0.000	0.000
214	B	296	ALA	0	0.005	0.006	20.354	-0.010	-0.010	0.000	0.000	0.000	0.000
215	B	297	ASP	-1	-0.853	-0.915	22.044	0.217	0.217	0.000	0.000	0.000	0.000
216	B	298	VAL	0	-0.021	-0.014	25.010	-0.022	-0.022	0.000	0.000	0.000	0.000
217	B	299	ILE	0	-0.066	-0.036	20.098	0.035	0.035	0.000	0.000	0.000	0.000
218	B	300	PHE	0	0.035	0.018	23.133	-0.028	-0.028	0.000	0.000	0.000	0.000
219	B	301	TYR	0	-0.011	-0.013	21.970	0.037	0.037	0.000	0.000	0.000	0.000
220	B	302	GLU	-1	-0.830	-0.892	21.152	0.382	0.382	0.000	0.000	0.000	0.000
221	B	303	THR	0	-0.043	-0.022	23.574	-0.012	-0.012	0.000	0.000	0.000	0.000
222	B	304	ASP	-1	-0.810	-0.897	26.475	0.166	0.166	0.000	0.000	0.000	0.000
223	B	305	ALA	0	0.031	0.010	28.887	-0.002	-0.002	0.000	0.000	0.000	0.000
224	B	306	GLN	0	-0.079	-0.055	32.219	-0.012	-0.012	0.000	0.000	0.000	0.000
225	B	307	GLU	-1	-0.964	-0.977	30.577	0.142	0.142	0.000	0.000	0.000	0.000
226	B	308	ASN	0	-0.077	-0.042	29.778	-0.011	-0.011	0.000	0.000	0.000	0.000
227	B	309	PRO	0	0.018	0.017	24.559	0.014	0.014	0.000	0.000	0.000	0.000
228	B	310	ASP	-1	-0.791	-0.874	21.472	0.227	0.227	0.000	0.000	0.000	0.000
229	B	311	PRO	0	0.049	0.008	23.055	0.003	0.003	0.000	0.000	0.000	0.000
230	B	312	PHE	0	-0.051	-0.021	17.870	-0.021	-0.021	0.000	0.000	0.000	0.000
231	B	313	THR	0	-0.010	-0.021	18.949	0.025	0.025	0.000	0.000	0.000	0.000
232	B	314	GLU	-1	-0.923	-0.964	20.751	0.118	0.118	0.000	0.000	0.000	0.000
233	B	315	ALA	0	-0.004	-0.003	19.331	-0.012	-0.012	0.000	0.000	0.000	0.000
234	B	316	LEU	0	-0.042	-0.017	15.580	-0.018	-0.018	0.000	0.000	0.000	0.000
235	B	317	LEU	0	-0.023	-0.006	18.610	-0.009	-0.009	0.000	0.000	0.000	0.000
236	B	318	GLU	-1	-0.963	-0.973	21.744	0.054	0.054	0.000	0.000	0.000	0.000
237	B	319	GLN	0	-0.089	-0.028	16.169	-0.071	-0.071	0.000	0.000	0.000	0.000
238	B	320	LYS	1	0.919	0.933	19.645	0.020	0.020	0.000	0.000	0.000	0.000
239	B	321	LEU	0	0.010	-0.015	14.649	-0.009	-0.009	0.000	0.000	0.000	0.000
240	B	322	TRP	0	0.108	0.060	17.261	0.030	0.030	0.000	0.000	0.000	0.000
241	B	323	GLN	0	-0.061	-0.039	19.740	0.010	0.010	0.000	0.000	0.000	0.000
242	B	324	SER	0	-0.057	-0.026	20.578	-0.015	-0.015	0.000	0.000	0.000	0.000
243	B	325	LEU	0	-0.010	0.019	17.579	0.005	0.005	0.000	0.000	0.000	0.000
244	B	326	PRO	0	0.055	0.027	21.596	-0.015	-0.015	0.000	0.000	0.000	0.000
245	B	327	ALA	0	0.059	0.036	23.219	-0.016	-0.016	0.000	0.000	0.000	0.000
246	B	328	VAL	0	-0.061	-0.020	22.454	-0.011	-0.011	0.000	0.000	0.000	0.000
247	B	329	GLU	-1	-0.995	-1.000	25.302	0.091	0.091	0.000	0.000	0.000	0.000
248	B	330	ALA	0	-0.076	-0.032	27.570	-0.013	-0.013	0.000	0.000	0.000	0.000
249	B	331	GLY	0	-0.061	-0.030	28.926	-0.005	-0.005	0.000	0.000	0.000	0.000
250	B	332	GLN	0	-0.013	0.012	27.850	0.003	0.003	0.000	0.000	0.000	0.000
251	B	333	VAL	0	-0.009	-0.010	24.116	0.022	0.022	0.000	0.000	0.000	0.000
252	B	334	HIS	0	-0.020	-0.015	26.497	-0.022	-0.022	0.000	0.000	0.000	0.000
253	B	335	PRO	0	0.024	0.015	26.650	0.023	0.023	0.000	0.000	0.000	0.000
254	B	336	LEU	0	-0.015	-0.009	25.136	-0.001	-0.001	0.000	0.000	0.000	0.000
255	B	337	ARG	1	0.919	0.973	26.869	-0.151	-0.151	0.000	0.000	0.000	0.000
256	B	338	TYR	0	-0.009	-0.032	28.849	0.004	0.004	0.000	0.000	0.000	0.000
257	B	339	SER	0	0.030	-0.017	22.764	0.001	0.001	0.000	0.000	0.000	0.000
258	B	340	ALA	0	-0.018	-0.015	24.475	0.018	0.018	0.000	0.000	0.000	0.000
259	B	341	ALA	0	-0.013	-0.011	25.490	0.006	0.006	0.000	0.000	0.000	0.000
260	B	342	ARG	1	0.857	0.920	26.073	-0.249	-0.249	0.000	0.000	0.000	0.000
261	B	343	THR	0	0.001	-0.015	29.843	-0.001	-0.001	0.000	0.000	0.000	0.000
262	B	344	TYR	0	0.034	-0.017	32.900	0.012	0.012	0.000	0.000	0.000	0.000
263	B	345	ALA	0	0.045	0.038	35.104	0.000	0.000	0.000	0.000	0.000	0.000
264	B	346	GLN	0	-0.032	-0.008	30.614	0.015	0.015	0.000	0.000	0.000	0.000
265	B	347	ALA	0	0.032	0.000	31.023	0.006	0.006	0.000	0.000	0.000	0.000
266	B	348	ASN	0	-0.019	-0.041	32.028	0.005	0.005	0.000	0.000	0.000	0.000
267	B	349	ILE	0	-0.006	0.015	33.217	-0.003	-0.003	0.000	0.000	0.000	0.000
268	B	350	VAL	0	-0.032	-0.005	28.176	-0.001	-0.001	0.000	0.000	0.000	0.000
269	B	351	LEU	0	0.006	0.006	31.227	0.003	0.003	0.000	0.000	0.000	0.000
270	B	352	ASP	-1	-0.865	-0.931	33.237	0.151	0.151	0.000	0.000	0.000	0.000
271	B	353	GLN	0	-0.042	-0.022	30.757	-0.010	-0.010	0.000	0.000	0.000	0.000
272	B	354	ILE	0	0.027	0.011	28.359	-0.001	-0.001	0.000	0.000	0.000	0.000
273	B	355	GLU	-1	-0.793	-0.875	31.726	0.135	0.135	0.000	0.000	0.000	0.000
274	B	356	GLU	-1	-0.906	-0.950	35.145	0.123	0.123	0.000	0.000	0.000	0.000
275	B	357	VAL	0	-0.010	-0.004	29.944	-0.006	-0.006	0.000	0.000	0.000	0.000
276	B	358	LEU	0	0.005	0.013	31.790	-0.006	-0.006	0.000	0.000	0.000	0.000
277	B	359	LYS	1	0.811	0.920	34.375	-0.143	-0.143	0.000	0.000	0.000	0.000
278	B	360	GLY	0	-0.067	-0.013	36.175	-0.010	-0.010	0.000	0.000	0.000	0.000
279	B	361	LEU	0	-0.130	-0.073	32.475	0.008	0.008	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(B:58:HIS)