FMO DATABASE

FMODB ID: KG333

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:

Apendix: None

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	279
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3699571.646008
FMO2-HF: Nuclear repulsion	3592943.310373
FMO2-HF: Total energy	-106628.335635
FMO2-MP2: Total energy	-106945.529865

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.
8.425	10.019	-0.023	-0.683	-0.887	0.001

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 : -0.070 / q_NPA : -0.047

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	-0.019	-0.019	3.868	-0.332	1.177	-0.022	-0.680	-0.807	0.001
4	B	61	HIS	1	0.809	0.914	6.827	-0.557	-0.557	0.000	0.000	0.000	0.000
5	B	62	HIS	0	-0.077	-0.039	4.572	0.643	0.728	-0.001	-0.003	-0.080	0.000
6	B	63	SER	0	0.014	0.002	8.129	-0.273	-0.273	0.000	0.000	0.000	0.000
7	B	89	GLU	-1	-0.997	-1.014	48.023	0.099	0.099	0.000	0.000	0.000	0.000
8	B	90	ILE	0	0.021	0.015	44.638	0.000	0.000	0.000	0.000	0.000	0.000
9	B	91	PRO	0	-0.035	-0.017	47.661	-0.004	-0.004	0.000	0.000	0.000	0.000
10	B	92	ALA	0	-0.008	-0.007	49.559	0.003	0.003	0.000	0.000	0.000	0.000
11	B	93	ASP	-1	-0.959	-0.981	51.054	0.091	0.091	0.000	0.000	0.000	0.000
12	B	94	PRO	0	0.008	0.025	46.952	-0.004	-0.004	0.000	0.000	0.000	0.000
13	B	95	GLN	0	-0.087	-0.067	49.068	-0.001	-0.001	0.000	0.000	0.000	0.000
14	B	96	ARG	1	0.771	0.868	47.523	-0.094	-0.094	0.000	0.000	0.000	0.000
15	B	97	ILE	0	0.080	0.043	41.530	0.001	0.001	0.000	0.000	0.000	0.000
16	B	98	VAL	0	-0.027	-0.006	39.060	-0.001	-0.001	0.000	0.000	0.000	0.000
17	B	99	ALA	0	-0.003	-0.008	37.308	0.003	0.003	0.000	0.000	0.000	0.000
18	B	100	LEU	0	0.024	0.014	33.490	0.002	0.002	0.000	0.000	0.000	0.000
19	B	101	GLU	-1	-0.729	-0.844	26.525	0.331	0.331	0.000	0.000	0.000	0.000
20	B	102	PHE	0	-0.029	-0.022	26.061	0.002	0.002	0.000	0.000	0.000	0.000
21	B	103	GLY	0	0.042	0.025	32.117	-0.006	-0.006	0.000	0.000	0.000	0.000
22	B	104	THR	0	-0.008	-0.006	33.854	-0.012	-0.012	0.000	0.000	0.000	0.000
23	B	105	GLU	-1	-0.759	-0.875	31.169	0.230	0.230	0.000	0.000	0.000	0.000
24	B	106	VAL	0	-0.002	0.011	35.330	-0.007	-0.007	0.000	0.000	0.000	0.000
25	B	107	VAL	0	-0.023	-0.015	38.054	-0.008	-0.008	0.000	0.000	0.000	0.000
26	B	108	LEU	0	-0.013	0.007	36.269	-0.007	-0.007	0.000	0.000	0.000	0.000
27	B	109	GLU	-1	-0.819	-0.878	36.902	0.178	0.178	0.000	0.000	0.000	0.000
28	B	110	ALA	0	-0.027	-0.002	40.717	-0.006	-0.006	0.000	0.000	0.000	0.000
29	B	111	GLY	0	-0.060	-0.019	43.288	-0.007	-0.007	0.000	0.000	0.000	0.000
30	B	112	ILE	0	-0.066	-0.040	43.917	-0.007	-0.007	0.000	0.000	0.000	0.000
31	B	113	GLU	-1	-0.894	-0.941	43.349	0.104	0.104	0.000	0.000	0.000	0.000
32	B	114	PRO	0	-0.046	-0.007	40.042	-0.003	-0.003	0.000	0.000	0.000	0.000
33	B	115	VAL	0	-0.040	-0.031	43.081	-0.003	-0.003	0.000	0.000	0.000	0.000
34	B	116	GLY	0	-0.005	-0.012	41.025	-0.005	-0.005	0.000	0.000	0.000	0.000
35	B	117	VAL	0	0.011	0.012	36.321	0.004	0.004	0.000	0.000	0.000	0.000
36	B	118	ILE	0	-0.009	-0.003	29.063	-0.002	-0.002	0.000	0.000	0.000	0.000
37	B	119	GLU	-1	-0.930	-0.985	30.369	0.157	0.157	0.000	0.000	0.000	0.000
38	B	120	PRO	0	0.000	0.020	31.009	0.017	0.017	0.000	0.000	0.000	0.000
39	B	121	VAL	0	0.001	-0.016	26.194	-0.005	-0.005	0.000	0.000	0.000	0.000
40	B	122	ALA	0	0.003	0.000	29.555	0.006	0.006	0.000	0.000	0.000	0.000
41	B	123	THR	0	-0.009	-0.013	25.916	-0.006	-0.006	0.000	0.000	0.000	0.000
42	B	124	LEU	0	-0.033	-0.008	26.560	0.009	0.009	0.000	0.000	0.000	0.000
43	B	125	TYR	0	-0.040	-0.037	29.849	-0.004	-0.004	0.000	0.000	0.000	0.000
44	B	126	THR	0	-0.020	-0.052	33.519	-0.004	-0.004	0.000	0.000	0.000	0.000
45	B	127	ALA	0	-0.023	-0.025	36.168	-0.001	-0.001	0.000	0.000	0.000	0.000
46	B	128	GLU	-1	-0.987	-0.987	37.417	0.102	0.102	0.000	0.000	0.000	0.000
47	B	129	GLU	-1	-0.776	-0.862	37.222	0.162	0.162	0.000	0.000	0.000	0.000
48	B	130	PHE	0	-0.012	-0.004	33.836	-0.001	-0.001	0.000	0.000	0.000	0.000
49	B	131	GLU	-1	-0.946	-0.959	36.858	0.102	0.102	0.000	0.000	0.000	0.000
50	B	132	GLN	0	-0.021	-0.018	40.083	-0.001	-0.001	0.000	0.000	0.000	0.000
51	B	133	LEU	0	0.023	0.018	35.245	-0.002	-0.002	0.000	0.000	0.000	0.000
52	B	134	SER	0	-0.058	-0.032	37.507	0.001	0.001	0.000	0.000	0.000	0.000
53	B	135	THR	0	-0.145	-0.074	39.051	-0.007	-0.007	0.000	0.000	0.000	0.000
54	B	136	TYR	0	-0.019	-0.017	39.716	-0.003	-0.003	0.000	0.000	0.000	0.000
55	B	137	PRO	0	-0.027	-0.020	40.315	0.002	0.002	0.000	0.000	0.000	0.000
56	B	138	VAL	0	0.020	0.031	34.515	0.005	0.005	0.000	0.000	0.000	0.000
57	B	139	VAL	0	-0.056	-0.038	36.905	-0.006	-0.006	0.000	0.000	0.000	0.000
58	B	140	GLN	0	0.003	-0.011	31.052	0.000	0.000	0.000	0.000	0.000	0.000
59	B	141	SER	0	0.050	0.040	29.858	0.007	0.007	0.000	0.000	0.000	0.000
60	B	142	ALA	0	0.068	0.013	26.313	0.010	0.010	0.000	0.000	0.000	0.000
61	B	143	SER	0	-0.093	-0.047	25.053	0.021	0.021	0.000	0.000	0.000	0.000
62	B	144	LEU	0	0.019	0.007	25.816	0.011	0.011	0.000	0.000	0.000	0.000
63	B	145	GLU	-1	-0.962	-0.957	28.469	0.154	0.154	0.000	0.000	0.000	0.000
64	B	146	ILE	0	0.026	0.002	30.634	-0.005	-0.005	0.000	0.000	0.000	0.000
65	B	147	ASN	0	-0.006	0.003	34.284	-0.011	-0.011	0.000	0.000	0.000	0.000
66	B	148	MET	0	0.045	0.003	36.420	-0.005	-0.005	0.000	0.000	0.000	0.000
67	B	149	GLU	-1	-0.978	-0.979	39.869	0.086	0.086	0.000	0.000	0.000	0.000
68	B	150	ALA	0	0.036	0.016	39.937	-0.004	-0.004	0.000	0.000	0.000	0.000
69	B	151	ILE	0	0.021	0.012	37.947	-0.001	-0.001	0.000	0.000	0.000	0.000
70	B	152	ALA	0	-0.019	-0.014	42.223	-0.003	-0.003	0.000	0.000	0.000	0.000
71	B	153	GLU	-1	-1.030	-1.022	44.794	0.084	0.084	0.000	0.000	0.000	0.000
72	B	154	ALA	0	0.012	0.013	43.479	-0.003	-0.003	0.000	0.000	0.000	0.000
73	B	155	GLN	0	-0.107	-0.037	45.566	-0.003	-0.003	0.000	0.000	0.000	0.000
74	B	156	PRO	0	0.028	0.024	43.635	-0.003	-0.003	0.000	0.000	0.000	0.000
75	B	157	ASP	-1	-0.850	-0.921	46.443	0.099	0.099	0.000	0.000	0.000	0.000
76	B	158	LEU	0	-0.009	-0.006	43.213	-0.001	-0.001	0.000	0.000	0.000	0.000
77	B	159	ILE	0	-0.029	-0.004	38.806	0.001	0.001	0.000	0.000	0.000	0.000
78	B	160	ILE	0	0.010	0.009	38.030	0.002	0.002	0.000	0.000	0.000	0.000
79	B	161	GLY	0	0.039	0.015	34.172	0.000	0.000	0.000	0.000	0.000	0.000
80	B	162	GLY	0	0.022	-0.006	31.241	-0.006	-0.006	0.000	0.000	0.000	0.000
81	B	163	VAL	0	-0.070	-0.035	29.328	0.004	0.004	0.000	0.000	0.000	0.000
82	B	164	ARG	1	0.873	0.927	22.732	-0.386	-0.386	0.000	0.000	0.000	0.000
83	B	165	VAL	0	0.043	0.017	25.834	-0.011	-0.011	0.000	0.000	0.000	0.000
84	B	166	GLU	-1	-0.922	-0.972	21.888	0.427	0.427	0.000	0.000	0.000	0.000
85	B	167	SER	0	-0.053	-0.044	25.088	0.000	0.000	0.000	0.000	0.000	0.000
86	B	168	HIS	0	-0.085	-0.047	27.135	-0.037	-0.037	0.000	0.000	0.000	0.000
87	B	169	ASP	-1	-0.943	-0.984	30.269	0.199	0.199	0.000	0.000	0.000	0.000
88	B	170	GLU	-1	-0.938	-0.956	27.649	0.253	0.253	0.000	0.000	0.000	0.000
89	B	171	TYR	0	0.042	-0.004	28.694	-0.018	-0.018	0.000	0.000	0.000	0.000
90	B	172	VAL	0	-0.024	0.006	32.793	-0.014	-0.014	0.000	0.000	0.000	0.000
91	B	173	GLY	0	-0.033	-0.015	34.908	-0.012	-0.012	0.000	0.000	0.000	0.000
92	B	174	ILE	0	0.017	0.007	31.558	-0.011	-0.011	0.000	0.000	0.000	0.000
93	B	175	ARG	1	0.810	0.894	35.948	-0.141	-0.141	0.000	0.000	0.000	0.000
94	B	176	GLU	-1	-0.879	-0.936	38.341	0.116	0.116	0.000	0.000	0.000	0.000
95	B	177	ASP	-1	-0.926	-0.959	38.506	0.114	0.114	0.000	0.000	0.000	0.000
96	B	178	LEU	0	0.013	0.008	36.881	-0.007	-0.007	0.000	0.000	0.000	0.000
97	B	179	GLU	-1	-0.778	-0.865	41.167	0.115	0.115	0.000	0.000	0.000	0.000
98	B	180	LYS	1	0.669	0.835	42.340	-0.114	-0.114	0.000	0.000	0.000	0.000
99	B	181	ILE	0	-0.086	-0.033	42.558	-0.006	-0.006	0.000	0.000	0.000	0.000
100	B	182	ALA	0	0.001	-0.004	44.920	-0.004	-0.004	0.000	0.000	0.000	0.000
101	B	183	PRO	0	0.005	0.010	44.273	0.005	0.005	0.000	0.000	0.000	0.000
102	B	184	THR	0	-0.020	-0.021	38.896	0.003	0.003	0.000	0.000	0.000	0.000
103	B	185	VAL	0	-0.060	-0.028	39.405	0.000	0.000	0.000	0.000	0.000	0.000
104	B	186	PHE	0	0.025	0.012	34.190	0.004	0.004	0.000	0.000	0.000	0.000
105	B	187	PHE	0	-0.015	-0.015	34.487	-0.009	-0.009	0.000	0.000	0.000	0.000
106	B	188	ASP	-1	-0.836	-0.905	30.742	0.250	0.250	0.000	0.000	0.000	0.000
107	B	189	PHE	0	-0.050	-0.025	24.979	-0.008	-0.008	0.000	0.000	0.000	0.000
108	B	190	ASP	-1	-0.869	-0.939	24.073	0.444	0.444	0.000	0.000	0.000	0.000
109	B	191	GLY	0	-0.048	-0.026	21.997	-0.009	-0.009	0.000	0.000	0.000	0.000
110	B	192	ALA	0	0.012	0.002	20.928	-0.012	-0.012	0.000	0.000	0.000	0.000
111	B	193	GLY	0	0.055	0.034	22.880	0.000	0.000	0.000	0.000	0.000	0.000
112	B	194	SER	0	-0.032	-0.055	25.610	-0.021	-0.021	0.000	0.000	0.000	0.000
113	B	195	GLY	0	-0.038	-0.011	28.181	-0.022	-0.022	0.000	0.000	0.000	0.000
114	B	196	LEU	0	-0.008	0.003	24.812	-0.018	-0.018	0.000	0.000	0.000	0.000
115	B	197	ARG	1	0.885	0.944	28.267	-0.318	-0.318	0.000	0.000	0.000	0.000
116	B	198	ASN	0	0.017	0.025	32.094	-0.027	-0.027	0.000	0.000	0.000	0.000
117	B	199	MET	0	-0.003	0.031	29.981	-0.022	-0.022	0.000	0.000	0.000	0.000
118	B	200	THR	0	0.026	-0.021	32.397	-0.017	-0.017	0.000	0.000	0.000	0.000
119	B	201	LEU	0	-0.016	0.029	35.033	-0.014	-0.014	0.000	0.000	0.000	0.000
120	B	202	GLU	-1	-0.848	-0.917	36.788	0.163	0.163	0.000	0.000	0.000	0.000
121	B	203	LEU	0	-0.034	-0.020	34.944	-0.012	-0.012	0.000	0.000	0.000	0.000
122	B	204	SER	0	0.007	-0.023	38.690	-0.010	-0.010	0.000	0.000	0.000	0.000
123	B	205	ARG	1	0.701	0.816	40.085	-0.169	-0.169	0.000	0.000	0.000	0.000
124	B	206	VAL	0	-0.073	-0.025	41.409	-0.008	-0.008	0.000	0.000	0.000	0.000
125	B	207	VAL	0	-0.034	-0.008	41.943	-0.006	-0.006	0.000	0.000	0.000	0.000
126	B	208	GLY	0	-0.022	-0.003	44.628	-0.005	-0.005	0.000	0.000	0.000	0.000
127	B	209	ASP	-1	-0.812	-0.888	42.663	0.136	0.136	0.000	0.000	0.000	0.000
128	B	210	GLY	0	0.001	-0.007	43.527	0.003	0.003	0.000	0.000	0.000	0.000
129	B	211	GLU	-1	-0.942	-0.962	44.002	0.111	0.111	0.000	0.000	0.000	0.000
130	B	212	ARG	1	0.764	0.849	39.943	-0.151	-0.151	0.000	0.000	0.000	0.000
131	B	213	ALA	0	0.028	0.014	39.853	0.004	0.004	0.000	0.000	0.000	0.000
132	B	214	GLU	-1	-0.830	-0.908	40.560	0.145	0.145	0.000	0.000	0.000	0.000
133	B	215	ALA	0	-0.026	-0.005	42.488	0.002	0.002	0.000	0.000	0.000	0.000
134	B	216	GLU	-1	-0.798	-0.888	38.907	0.168	0.168	0.000	0.000	0.000	0.000
135	B	217	GLN	0	-0.075	-0.055	37.415	0.003	0.003	0.000	0.000	0.000	0.000
136	B	218	GLN	0	-0.055	-0.039	38.785	0.002	0.002	0.000	0.000	0.000	0.000
137	B	219	ARG	1	0.800	0.899	38.754	-0.161	-0.161	0.000	0.000	0.000	0.000
138	B	220	PHE	0	0.003	0.006	31.185	0.005	0.005	0.000	0.000	0.000	0.000
139	B	221	GLU	-1	-0.880	-0.931	36.645	0.192	0.192	0.000	0.000	0.000	0.000
140	B	222	GLU	-1	-0.908	-0.957	37.905	0.137	0.137	0.000	0.000	0.000	0.000
141	B	223	ARG	1	0.728	0.807	37.377	-0.163	-0.163	0.000	0.000	0.000	0.000
142	B	224	VAL	0	0.001	0.010	33.312	0.003	0.003	0.000	0.000	0.000	0.000
143	B	225	GLU	-1	-0.954	-0.974	35.944	0.153	0.153	0.000	0.000	0.000	0.000
144	B	226	GLU	-1	-0.896	-0.903	38.744	0.144	0.144	0.000	0.000	0.000	0.000
145	B	227	ILE	0	0.008	0.002	34.656	-0.005	-0.005	0.000	0.000	0.000	0.000
146	B	228	SER	0	-0.003	-0.013	33.867	-0.004	-0.004	0.000	0.000	0.000	0.000
147	B	229	THR	0	-0.101	-0.061	35.975	-0.006	-0.006	0.000	0.000	0.000	0.000
148	B	230	ALA	0	-0.085	-0.049	39.457	-0.006	-0.006	0.000	0.000	0.000	0.000
149	B	231	TYR	0	-0.066	-0.056	35.581	-0.009	-0.009	0.000	0.000	0.000	0.000
150	B	232	ALA	0	0.035	0.030	35.053	0.009	0.009	0.000	0.000	0.000	0.000
151	B	233	ASP	-1	-0.953	-0.977	34.439	0.139	0.139	0.000	0.000	0.000	0.000
152	B	234	GLN	0	0.024	0.009	33.006	0.006	0.006	0.000	0.000	0.000	0.000
153	B	235	LEU	0	-0.004	0.023	30.468	0.014	0.014	0.000	0.000	0.000	0.000
154	B	236	ALA	0	-0.039	-0.008	29.583	0.018	0.018	0.000	0.000	0.000	0.000
155	B	237	ASP	-1	-0.923	-0.972	29.513	0.168	0.168	0.000	0.000	0.000	0.000
156	B	238	THR	0	-0.056	-0.025	27.170	0.003	0.003	0.000	0.000	0.000	0.000
157	B	239	THR	0	-0.086	-0.031	21.770	0.016	0.016	0.000	0.000	0.000	0.000
158	B	240	PHE	0	0.062	0.020	23.659	-0.003	-0.003	0.000	0.000	0.000	0.000
159	B	241	ALA	0	0.002	-0.007	18.535	0.047	0.047	0.000	0.000	0.000	0.000
160	B	242	LEU	0	-0.003	0.015	19.172	-0.050	-0.050	0.000	0.000	0.000	0.000
161	B	243	VAL	0	-0.030	-0.014	16.589	0.086	0.086	0.000	0.000	0.000	0.000
162	B	244	PHE	0	0.045	0.031	15.191	-0.035	-0.035	0.000	0.000	0.000	0.000
163	B	245	GLY	0	0.018	0.004	16.066	0.073	0.073	0.000	0.000	0.000	0.000
164	B	246	VAL	0	-0.044	-0.035	12.242	0.027	0.027	0.000	0.000	0.000	0.000
165	B	247	ASP	-1	-0.911	-0.967	14.800	0.116	0.116	0.000	0.000	0.000	0.000
166	B	248	GLY	0	-0.034	-0.023	12.930	0.032	0.032	0.000	0.000	0.000	0.000
167	B	249	GLU	-1	-0.801	-0.879	6.989	0.281	0.281	0.000	0.000	0.000	0.000
168	B	250	PHE	0	-0.007	-0.011	11.214	-0.046	-0.046	0.000	0.000	0.000	0.000
169	B	251	ALA	0	0.012	0.011	11.243	0.243	0.243	0.000	0.000	0.000	0.000
170	B	252	VAL	0	-0.003	0.002	12.853	-0.169	-0.169	0.000	0.000	0.000	0.000
171	B	253	VAL	0	0.000	0.008	14.361	0.159	0.159	0.000	0.000	0.000	0.000
172	B	254	ASN	0	0.023	0.007	15.605	-0.091	-0.091	0.000	0.000	0.000	0.000
173	B	255	THR	0	-0.016	-0.018	17.381	-0.078	-0.078	0.000	0.000	0.000	0.000
174	B	256	ASN	0	-0.054	-0.036	18.201	-0.036	-0.036	0.000	0.000	0.000	0.000
175	B	257	ALA	0	-0.011	-0.007	19.440	-0.016	-0.016	0.000	0.000	0.000	0.000
176	B	258	TRP	0	0.013	0.003	17.591	0.028	0.028	0.000	0.000	0.000	0.000
177	B	259	GLY	0	0.075	0.033	23.693	-0.018	-0.018	0.000	0.000	0.000	0.000
178	B	260	GLY	0	0.018	0.023	21.298	-0.021	-0.021	0.000	0.000	0.000	0.000
179	B	261	GLU	-1	-0.755	-0.844	22.354	0.339	0.339	0.000	0.000	0.000	0.000
180	B	262	ILE	0	-0.017	0.013	24.515	-0.031	-0.031	0.000	0.000	0.000	0.000
181	B	263	LEU	0	0.014	0.003	23.718	-0.026	-0.026	0.000	0.000	0.000	0.000
182	B	264	HIS	0	-0.033	-0.016	23.942	-0.022	-0.022	0.000	0.000	0.000	0.000
183	B	265	THR	0	-0.095	-0.066	25.982	-0.022	-0.022	0.000	0.000	0.000	0.000
184	B	266	LEU	0	-0.010	0.005	29.344	-0.019	-0.019	0.000	0.000	0.000	0.000
185	B	267	GLY	0	-0.018	-0.002	29.300	-0.021	-0.021	0.000	0.000	0.000	0.000
186	B	268	ALA	0	-0.024	-0.004	26.870	-0.009	-0.009	0.000	0.000	0.000	0.000
187	B	269	LYS	1	0.756	0.864	24.020	-0.228	-0.228	0.000	0.000	0.000	0.000
188	B	270	GLN	0	-0.021	-0.014	20.669	0.018	0.018	0.000	0.000	0.000	0.000
189	B	271	SER	0	-0.030	-0.041	17.185	0.033	0.033	0.000	0.000	0.000	0.000
190	B	272	LYS	1	0.813	0.900	14.294	-0.455	-0.455	0.000	0.000	0.000	0.000
191	B	273	ALA	0	-0.009	0.008	12.723	0.126	0.126	0.000	0.000	0.000	0.000
192	B	274	GLN	0	-0.001	-0.005	12.577	0.198	0.198	0.000	0.000	0.000	0.000
193	B	275	GLN	0	-0.008	-0.003	13.434	0.149	0.149	0.000	0.000	0.000	0.000
194	B	276	PRO	0	-0.066	-0.043	8.021	0.055	0.055	0.000	0.000	0.000	0.000
195	B	277	ALA	0	0.022	0.033	9.190	0.538	0.538	0.000	0.000	0.000	0.000
196	B	278	GLY	0	-0.048	-0.021	11.471	0.004	0.004	0.000	0.000	0.000	0.000
197	B	279	GLU	-1	-0.888	-0.957	13.607	0.607	0.607	0.000	0.000	0.000	0.000
198	B	280	ASN	0	-0.095	-0.025	11.851	-0.188	-0.188	0.000	0.000	0.000	0.000
199	B	281	PHE	0	0.072	0.030	14.572	0.014	0.014	0.000	0.000	0.000	0.000
200	B	282	ALA	0	0.039	0.023	13.900	-0.118	-0.118	0.000	0.000	0.000	0.000
201	B	283	ALA	0	-0.012	0.018	9.608	0.282	0.282	0.000	0.000	0.000	0.000
202	B	284	PHE	0	0.017	-0.001	7.687	-0.363	-0.363	0.000	0.000	0.000	0.000
203	B	285	TYR	0	-0.063	-0.054	7.128	1.071	1.071	0.000	0.000	0.000	0.000
204	B	286	SER	0	-0.005	-0.027	7.534	-0.265	-0.265	0.000	0.000	0.000	0.000
205	B	287	TYR	0	0.015	-0.008	9.062	0.042	0.042	0.000	0.000	0.000	0.000
206	B	288	GLU	-1	-0.922	-0.950	10.117	-0.291	-0.291	0.000	0.000	0.000	0.000
207	B	289	GLU	-1	-0.832	-0.902	5.438	0.776	0.776	0.000	0.000	0.000	0.000
208	B	290	ILE	0	0.015	0.021	10.388	0.130	0.130	0.000	0.000	0.000	0.000
209	B	291	ASP	-1	-0.859	-0.938	13.702	0.181	0.181	0.000	0.000	0.000	0.000
210	B	292	GLU	-1	-0.925	-0.949	10.117	0.638	0.638	0.000	0.000	0.000	0.000
211	B	293	LEU	0	-0.022	-0.017	13.249	0.026	0.026	0.000	0.000	0.000	0.000
212	B	294	SER	0	-0.063	-0.047	16.391	-0.041	-0.041	0.000	0.000	0.000	0.000
213	B	295	ASP	-1	-0.847	-0.898	18.084	0.428	0.428	0.000	0.000	0.000	0.000
214	B	296	ALA	0	0.018	0.014	19.849	-0.005	-0.005	0.000	0.000	0.000	0.000
215	B	297	ASP	-1	-0.862	-0.916	21.531	0.201	0.201	0.000	0.000	0.000	0.000
216	B	298	VAL	0	-0.023	-0.015	24.431	-0.021	-0.021	0.000	0.000	0.000	0.000
217	B	299	ILE	0	-0.053	-0.030	19.671	0.036	0.036	0.000	0.000	0.000	0.000
218	B	300	PHE	0	0.029	0.018	23.016	-0.028	-0.028	0.000	0.000	0.000	0.000
219	B	301	TYR	0	-0.006	-0.015	21.770	0.041	0.041	0.000	0.000	0.000	0.000
220	B	302	GLU	-1	-0.816	-0.892	21.352	0.448	0.448	0.000	0.000	0.000	0.000
221	B	303	THR	0	-0.059	-0.036	23.685	-0.013	-0.013	0.000	0.000	0.000	0.000
222	B	304	ASP	-1	-0.803	-0.888	26.666	0.196	0.196	0.000	0.000	0.000	0.000
223	B	305	ALA	0	0.027	0.011	29.146	-0.001	-0.001	0.000	0.000	0.000	0.000
224	B	306	GLN	0	-0.081	-0.054	32.352	-0.017	-0.017	0.000	0.000	0.000	0.000
225	B	307	GLU	-1	-0.901	-0.937	30.487	0.162	0.162	0.000	0.000	0.000	0.000
226	B	308	ASN	0	-0.075	-0.032	29.769	-0.011	-0.011	0.000	0.000	0.000	0.000
227	B	309	PRO	0	0.032	0.015	24.450	0.018	0.018	0.000	0.000	0.000	0.000
228	B	310	ASP	-1	-0.795	-0.872	21.210	0.298	0.298	0.000	0.000	0.000	0.000
229	B	311	PRO	0	0.046	0.004	22.926	0.003	0.003	0.000	0.000	0.000	0.000
230	B	312	PHE	0	-0.055	-0.016	17.635	-0.021	-0.021	0.000	0.000	0.000	0.000
231	B	313	THR	0	0.022	-0.015	19.031	0.025	0.025	0.000	0.000	0.000	0.000
232	B	314	GLU	-1	-0.933	-0.962	20.663	0.145	0.145	0.000	0.000	0.000	0.000
233	B	315	ALA	0	-0.009	-0.006	19.299	-0.014	-0.014	0.000	0.000	0.000	0.000
234	B	316	LEU	0	-0.036	-0.011	15.565	-0.021	-0.021	0.000	0.000	0.000	0.000
235	B	317	LEU	0	-0.002	0.004	18.605	-0.016	-0.016	0.000	0.000	0.000	0.000
236	B	318	GLU	-1	-0.950	-0.970	21.970	0.073	0.073	0.000	0.000	0.000	0.000
237	B	319	GLN	0	-0.090	-0.026	16.403	-0.072	-0.072	0.000	0.000	0.000	0.000
238	B	320	LYS	1	0.907	0.933	19.740	0.021	0.021	0.000	0.000	0.000	0.000
239	B	321	LEU	0	-0.006	-0.015	14.666	-0.015	-0.015	0.000	0.000	0.000	0.000
240	B	322	TRP	0	0.096	0.052	17.121	0.026	0.026	0.000	0.000	0.000	0.000
241	B	323	GLN	0	-0.098	-0.062	19.862	0.006	0.006	0.000	0.000	0.000	0.000
242	B	324	SER	0	-0.067	-0.031	21.113	-0.022	-0.022	0.000	0.000	0.000	0.000
243	B	325	LEU	0	0.018	0.032	17.366	0.002	0.002	0.000	0.000	0.000	0.000
244	B	326	PRO	0	0.023	0.007	21.439	-0.011	-0.011	0.000	0.000	0.000	0.000
245	B	327	ALA	0	0.060	0.043	23.094	-0.015	-0.015	0.000	0.000	0.000	0.000
246	B	328	VAL	0	-0.050	-0.013	22.785	-0.009	-0.009	0.000	0.000	0.000	0.000
247	B	329	GLU	-1	-1.000	-1.001	25.479	0.078	0.078	0.000	0.000	0.000	0.000
248	B	330	ALA	0	-0.066	-0.034	27.655	-0.012	-0.012	0.000	0.000	0.000	0.000
249	B	331	GLY	0	-0.057	-0.025	28.953	-0.004	-0.004	0.000	0.000	0.000	0.000
250	B	332	GLN	0	-0.024	0.002	27.728	0.008	0.008	0.000	0.000	0.000	0.000
251	B	333	VAL	0	0.001	-0.013	23.762	0.023	0.023	0.000	0.000	0.000	0.000
252	B	334	HIS	0	-0.018	-0.007	26.035	-0.021	-0.021	0.000	0.000	0.000	0.000
253	B	335	PRO	0	0.019	0.014	26.166	0.025	0.025	0.000	0.000	0.000	0.000
254	B	336	LEU	0	-0.018	-0.009	25.003	0.000	0.000	0.000	0.000	0.000	0.000
255	B	337	ARG	1	0.877	0.940	27.007	-0.163	-0.163	0.000	0.000	0.000	0.000
256	B	338	TYR	0	0.000	-0.017	29.023	0.001	0.001	0.000	0.000	0.000	0.000
257	B	339	SER	0	0.032	-0.012	23.139	0.001	0.001	0.000	0.000	0.000	0.000
258	B	340	ALA	0	-0.023	-0.027	24.634	0.014	0.014	0.000	0.000	0.000	0.000
259	B	341	ALA	0	-0.013	-0.007	25.604	0.005	0.005	0.000	0.000	0.000	0.000
260	B	342	ARG	1	0.836	0.902	25.753	-0.302	-0.302	0.000	0.000	0.000	0.000
261	B	343	THR	0	-0.005	-0.014	30.022	-0.003	-0.003	0.000	0.000	0.000	0.000
262	B	344	TYR	0	0.047	-0.015	33.029	0.014	0.014	0.000	0.000	0.000	0.000
263	B	345	ALA	0	0.042	0.043	35.344	0.000	0.000	0.000	0.000	0.000	0.000
264	B	346	GLN	0	-0.026	-0.009	30.678	0.017	0.017	0.000	0.000	0.000	0.000
265	B	347	ALA	0	0.030	0.005	31.061	0.007	0.007	0.000	0.000	0.000	0.000
266	B	348	ASN	0	0.002	-0.034	32.091	0.004	0.004	0.000	0.000	0.000	0.000
267	B	349	ILE	0	0.004	0.018	33.092	-0.004	-0.004	0.000	0.000	0.000	0.000
268	B	350	VAL	0	-0.028	0.008	27.942	0.000	0.000	0.000	0.000	0.000	0.000
269	B	351	LEU	0	0.008	0.008	30.978	0.001	0.001	0.000	0.000	0.000	0.000
270	B	352	ASP	-1	-0.831	-0.914	32.989	0.165	0.165	0.000	0.000	0.000	0.000
271	B	353	GLN	0	-0.054	-0.041	30.659	-0.010	-0.010	0.000	0.000	0.000	0.000
272	B	354	ILE	0	0.008	0.002	28.034	-0.003	-0.003	0.000	0.000	0.000	0.000
273	B	355	GLU	-1	-0.768	-0.865	31.331	0.142	0.142	0.000	0.000	0.000	0.000
274	B	356	GLU	-1	-0.911	-0.946	34.844	0.131	0.131	0.000	0.000	0.000	0.000
275	B	357	VAL	0	-0.007	0.000	29.523	-0.008	-0.008	0.000	0.000	0.000	0.000
276	B	358	LEU	0	-0.009	0.006	31.483	-0.007	-0.007	0.000	0.000	0.000	0.000
277	B	359	LYS	1	0.766	0.879	34.088	-0.155	-0.155	0.000	0.000	0.000	0.000
278	B	360	GLY	0	-0.045	-0.003	35.516	-0.010	-0.010	0.000	0.000	0.000	0.000
279	B	361	LEU	0	-0.110	-0.054	31.895	0.007	0.007	0.000	0.000	0.000	0.000

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