FMO DATABASE

FMODB ID: YVYM2

Calculation Name: 1RY7-B-Xray372

Preferred Name: Acidic fibroblast growth factor

Target Type: SINGLE PROTEIN

Ligand Name:

ligand 3-letter code:

PDB ID: 1RY7

Chain ID: B

ChEMBL ID: CHEMBL2120

UniProt ID: P05230

Base Structure: X-ray

Registration Date: 2023-09-21

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	213
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2001193.362045
FMO2-HF: Nuclear repulsion	1918492.081257
FMO2-HF: Total energy	-82701.280788
FMO2-MP2: Total energy	-82943.454666

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:150:ALA)

Summations of interaction energy for fragment #1(B:150:ALA)

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.
-19.543	-19.672	17.868	-8.012	-9.728	0.003

Interaction energy analysis for fragmet #1(B:150:ALA)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.026 / q_NPA : -0.001

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	152	TYR	0	0.010	0.001	3.872	-1.348	-0.056	-0.014	-0.559	-0.719	0.002
4	B	153	TRP	0	0.054	0.008	6.625	0.335	0.335	0.000	0.000	0.000	0.000
5	B	154	THR	0	-0.005	-0.018	10.408	-0.067	-0.067	0.000	0.000	0.000	0.000
6	B	155	ARG	1	0.872	0.937	12.349	0.130	0.130	0.000	0.000	0.000	0.000
7	B	156	PRO	0	0.070	0.042	12.972	0.051	0.051	0.000	0.000	0.000	0.000
8	B	157	GLU	-1	-0.723	-0.835	14.939	-0.181	-0.181	0.000	0.000	0.000	0.000
9	B	158	ARG	1	0.755	0.841	18.204	0.195	0.195	0.000	0.000	0.000	0.000
10	B	159	MET	0	-0.049	-0.013	13.527	0.035	0.035	0.000	0.000	0.000	0.000
11	B	160	ASP	-1	-0.774	-0.858	18.709	-0.051	-0.051	0.000	0.000	0.000	0.000
12	B	161	LYS	1	0.859	0.946	20.720	0.014	0.014	0.000	0.000	0.000	0.000
13	B	162	LYS	1	0.849	0.887	20.977	0.047	0.047	0.000	0.000	0.000	0.000
14	B	163	LEU	0	0.029	0.035	23.435	0.013	0.013	0.000	0.000	0.000	0.000
15	B	164	LEU	0	-0.039	-0.027	26.465	-0.008	-0.008	0.000	0.000	0.000	0.000
16	B	165	ALA	0	0.074	0.049	28.608	0.008	0.008	0.000	0.000	0.000	0.000
17	B	166	VAL	0	-0.073	-0.032	31.673	-0.005	-0.005	0.000	0.000	0.000	0.000
18	B	167	PRO	0	0.044	0.013	33.863	0.002	0.002	0.000	0.000	0.000	0.000
19	B	168	ALA	0	0.040	0.017	35.828	0.004	0.004	0.000	0.000	0.000	0.000
20	B	169	ALA	0	-0.004	-0.005	37.142	-0.003	-0.003	0.000	0.000	0.000	0.000
21	B	170	ASN	0	0.026	0.026	33.279	0.002	0.002	0.000	0.000	0.000	0.000
22	B	171	THR	0	-0.006	-0.011	29.878	0.007	0.007	0.000	0.000	0.000	0.000
23	B	172	VAL	0	0.000	0.011	26.476	-0.008	-0.008	0.000	0.000	0.000	0.000
24	B	173	ARG	1	0.935	0.958	23.621	-0.031	-0.031	0.000	0.000	0.000	0.000
25	B	174	PHE	0	0.052	0.039	20.951	-0.016	-0.016	0.000	0.000	0.000	0.000
26	B	175	ARG	1	0.855	0.907	18.056	-0.055	-0.055	0.000	0.000	0.000	0.000
27	B	176	CYS	0	0.006	0.032	13.575	-0.016	-0.016	0.000	0.000	0.000	0.000
28	B	177	PRO	0	-0.042	-0.028	13.208	0.046	0.046	0.000	0.000	0.000	0.000
29	B	178	ALA	0	0.062	0.042	8.628	-0.098	-0.098	0.000	0.000	0.000	0.000
30	B	179	ALA	0	-0.012	0.003	7.764	0.120	0.120	0.000	0.000	0.000	0.000
31	B	180	GLY	0	0.065	0.015	3.738	-0.545	-0.421	0.006	-0.095	-0.036	0.000
32	B	181	ASN	0	-0.023	0.021	2.009	-6.240	-7.183	7.066	-3.022	-3.101	-0.017
33	B	182	PRO	0	0.018	-0.005	3.582	-0.344	0.168	0.025	-0.175	-0.363	-0.001
34	B	183	THR	0	0.036	-0.003	4.954	1.631	1.645	-0.001	-0.001	-0.011	0.000
35	B	184	PRO	0	-0.059	0.011	5.382	0.068	0.162	-0.001	-0.007	-0.086	0.000
36	B	185	SER	0	0.062	0.022	7.014	-0.826	-0.826	0.000	0.000	0.000	0.000
37	B	186	ILE	0	-0.061	-0.035	9.997	0.029	0.029	0.000	0.000	0.000	0.000
38	B	187	SER	0	-0.009	0.013	12.755	-0.077	-0.077	0.000	0.000	0.000	0.000
39	B	188	TRP	0	0.040	-0.008	15.016	-0.055	-0.055	0.000	0.000	0.000	0.000
40	B	189	LEU	0	-0.035	0.006	18.008	0.007	0.007	0.000	0.000	0.000	0.000
41	B	190	LYS	1	0.855	0.922	20.920	-0.129	-0.129	0.000	0.000	0.000	0.000
42	B	191	ASN	0	0.030	0.002	24.323	-0.004	-0.004	0.000	0.000	0.000	0.000
43	B	192	GLY	0	0.004	0.006	22.179	-0.009	-0.009	0.000	0.000	0.000	0.000
44	B	193	ARG	1	0.870	0.929	22.106	-0.166	-0.166	0.000	0.000	0.000	0.000
45	B	194	GLU	-1	-0.842	-0.916	20.760	0.317	0.317	0.000	0.000	0.000	0.000
46	B	195	PHE	0	-0.033	-0.021	22.079	-0.032	-0.032	0.000	0.000	0.000	0.000
47	B	196	ARG	1	0.897	0.913	23.378	-0.159	-0.159	0.000	0.000	0.000	0.000
48	B	197	GLY	0	0.004	-0.010	25.207	-0.012	-0.012	0.000	0.000	0.000	0.000
49	B	198	GLU	-1	-0.786	-0.879	26.281	0.146	0.146	0.000	0.000	0.000	0.000
50	B	199	HIS	0	-0.050	-0.007	26.677	0.002	0.002	0.000	0.000	0.000	0.000
51	B	200	ARG	1	0.762	0.871	29.399	-0.106	-0.106	0.000	0.000	0.000	0.000
52	B	201	ILE	0	0.079	0.033	32.061	0.004	0.004	0.000	0.000	0.000	0.000
53	B	202	GLY	0	0.004	0.002	33.749	0.000	0.000	0.000	0.000	0.000	0.000
54	B	203	GLY	0	-0.003	0.017	30.925	0.002	0.002	0.000	0.000	0.000	0.000
55	B	204	ILE	0	-0.067	-0.021	24.203	-0.006	-0.006	0.000	0.000	0.000	0.000
56	B	205	LYS	1	0.857	0.904	26.780	-0.092	-0.092	0.000	0.000	0.000	0.000
57	B	206	LEU	0	-0.026	0.000	19.827	-0.010	-0.010	0.000	0.000	0.000	0.000
58	B	207	ARG	1	0.867	0.925	20.741	-0.139	-0.139	0.000	0.000	0.000	0.000
59	B	208	HIS	0	0.135	0.068	16.134	-0.038	-0.038	0.000	0.000	0.000	0.000
60	B	209	GLN	0	0.043	0.015	15.602	0.061	0.061	0.000	0.000	0.000	0.000
61	B	210	GLN	0	-0.032	-0.006	16.402	-0.042	-0.042	0.000	0.000	0.000	0.000
62	B	211	TRP	0	0.041	0.025	9.478	-0.124	-0.124	0.000	0.000	0.000	0.000
63	B	212	SER	0	-0.039	-0.029	15.733	-0.050	-0.050	0.000	0.000	0.000	0.000
64	B	213	LEU	0	0.051	0.025	19.264	0.025	0.025	0.000	0.000	0.000	0.000
65	B	214	VAL	0	-0.030	-0.027	21.911	-0.022	-0.022	0.000	0.000	0.000	0.000
66	B	215	MET	0	0.021	0.015	25.581	0.013	0.013	0.000	0.000	0.000	0.000
67	B	216	GLU	-1	-0.785	-0.875	28.540	0.078	0.078	0.000	0.000	0.000	0.000
68	B	217	SER	0	0.026	0.013	32.041	0.002	0.002	0.000	0.000	0.000	0.000
69	B	218	VAL	0	-0.038	-0.005	30.498	0.004	0.004	0.000	0.000	0.000	0.000
70	B	219	VAL	0	0.087	0.036	33.584	-0.007	-0.007	0.000	0.000	0.000	0.000
71	B	220	PRO	0	0.076	0.037	34.215	0.006	0.006	0.000	0.000	0.000	0.000
72	B	221	SER	0	0.028	0.022	34.411	0.000	0.000	0.000	0.000	0.000	0.000
73	B	222	ASP	-1	-0.844	-0.912	30.104	0.108	0.108	0.000	0.000	0.000	0.000
74	B	223	ARG	1	0.876	0.966	28.987	-0.057	-0.057	0.000	0.000	0.000	0.000
75	B	224	GLY	0	-0.003	-0.022	27.779	0.004	0.004	0.000	0.000	0.000	0.000
76	B	225	ASN	0	-0.013	-0.008	23.782	-0.007	-0.007	0.000	0.000	0.000	0.000
77	B	226	TYR	0	0.001	-0.025	21.720	0.018	0.018	0.000	0.000	0.000	0.000
78	B	227	THR	0	-0.045	-0.039	16.014	-0.014	-0.014	0.000	0.000	0.000	0.000
79	B	228	CYS	0	-0.051	-0.013	14.941	0.019	0.019	0.000	0.000	0.000	0.000
80	B	229	VAL	0	0.014	-0.020	11.455	-0.052	-0.052	0.000	0.000	0.000	0.000
81	B	230	VAL	0	0.012	0.007	7.132	0.045	0.045	0.000	0.000	0.000	0.000
82	B	231	GLU	-1	-0.929	-0.964	6.852	0.926	0.926	0.000	0.000	0.000	0.000
83	B	232	ASN	0	0.010	-0.015	2.243	-7.446	-9.128	5.623	-1.716	-2.225	0.020
84	B	233	LYS	1	0.949	0.973	5.139	-2.106	-2.106	0.000	0.000	0.000	0.000
85	B	234	PHE	0	-0.006	0.002	1.864	-1.878	-2.368	5.063	-2.019	-2.555	0.003
86	B	235	GLY	0	0.037	0.026	3.373	-1.643	-0.729	0.102	-0.417	-0.599	-0.004
87	B	236	SER	0	-0.053	-0.040	4.254	0.785	0.821	-0.001	-0.001	-0.033	0.000
88	B	237	ILE	0	-0.014	0.014	6.348	-0.302	-0.302	0.000	0.000	0.000	0.000
89	B	238	ARG	1	0.974	0.976	8.723	-0.315	-0.315	0.000	0.000	0.000	0.000
90	B	239	GLN	0	0.005	-0.002	12.396	-0.063	-0.063	0.000	0.000	0.000	0.000
91	B	240	THR	0	0.023	0.030	15.517	0.051	0.051	0.000	0.000	0.000	0.000
92	B	241	TYR	0	-0.028	-0.013	18.242	-0.029	-0.029	0.000	0.000	0.000	0.000
93	B	242	THR	0	-0.021	-0.016	22.146	0.018	0.018	0.000	0.000	0.000	0.000
94	B	243	LEU	0	-0.057	-0.009	25.735	-0.010	-0.010	0.000	0.000	0.000	0.000
95	B	244	ASP	-1	-0.829	-0.922	27.934	0.048	0.048	0.000	0.000	0.000	0.000
96	B	245	VAL	0	0.003	-0.005	31.702	-0.001	-0.001	0.000	0.000	0.000	0.000
97	B	246	LEU	0	0.023	0.017	34.650	-0.001	-0.001	0.000	0.000	0.000	0.000
98	B	247	GLU	-1	-0.904	-0.966	38.248	0.043	0.043	0.000	0.000	0.000	0.000
99	B	248	ARG	1	0.802	0.874	40.905	-0.018	-0.018	0.000	0.000	0.000	0.000
100	B	249	SER	0	0.021	0.016	43.340	0.001	0.001	0.000	0.000	0.000	0.000
101	B	250	PRO	0	-0.028	-0.007	46.215	-0.002	-0.002	0.000	0.000	0.000	0.000
102	B	251	HIS	0	-0.025	-0.033	48.757	0.000	0.000	0.000	0.000	0.000	0.000
103	B	252	ARG	1	0.938	0.969	52.274	-0.016	-0.016	0.000	0.000	0.000	0.000
104	B	253	PRO	0	-0.010	0.001	54.512	0.001	0.001	0.000	0.000	0.000	0.000
105	B	254	ILE	0	-0.023	-0.003	52.003	0.000	0.000	0.000	0.000	0.000	0.000
106	B	255	LEU	0	0.054	0.021	55.734	0.000	0.000	0.000	0.000	0.000	0.000
107	B	256	GLN	0	0.012	0.020	58.239	0.001	0.001	0.000	0.000	0.000	0.000
108	B	257	ALA	0	0.009	-0.005	59.308	-0.001	-0.001	0.000	0.000	0.000	0.000
109	B	258	GLY	0	0.010	0.003	62.425	0.000	0.000	0.000	0.000	0.000	0.000
110	B	259	LEU	0	-0.027	0.018	61.164	0.000	0.000	0.000	0.000	0.000	0.000
111	B	260	PRO	0	0.040	0.017	63.587	0.000	0.000	0.000	0.000	0.000	0.000
112	B	261	ALA	0	-0.013	-0.009	66.741	0.000	0.000	0.000	0.000	0.000	0.000
113	B	262	ASN	0	0.003	-0.013	69.463	-0.001	-0.001	0.000	0.000	0.000	0.000
114	B	263	GLN	0	-0.035	-0.004	72.480	0.001	0.001	0.000	0.000	0.000	0.000
115	B	264	THR	0	0.015	0.002	74.929	0.000	0.000	0.000	0.000	0.000	0.000
116	B	265	ALA	0	-0.010	0.003	77.243	0.000	0.000	0.000	0.000	0.000	0.000
117	B	266	VAL	0	0.038	0.029	79.303	0.000	0.000	0.000	0.000	0.000	0.000
118	B	267	LEU	0	0.020	0.013	81.261	0.000	0.000	0.000	0.000	0.000	0.000
119	B	268	GLY	0	-0.020	-0.011	81.641	0.000	0.000	0.000	0.000	0.000	0.000
120	B	269	SER	0	-0.059	-0.052	78.725	0.000	0.000	0.000	0.000	0.000	0.000
121	B	270	ASP	-1	-0.923	-0.956	73.546	0.007	0.007	0.000	0.000	0.000	0.000
122	B	271	VAL	0	-0.029	-0.006	72.834	0.001	0.001	0.000	0.000	0.000	0.000
123	B	272	GLU	-1	-0.798	-0.892	66.245	0.010	0.010	0.000	0.000	0.000	0.000
124	B	273	PHE	0	-0.027	0.003	68.211	0.001	0.001	0.000	0.000	0.000	0.000
125	B	274	HIS	0	-0.032	-0.044	63.128	0.000	0.000	0.000	0.000	0.000	0.000
126	B	275	CYS	0	-0.035	-0.040	61.396	0.000	0.000	0.000	0.000	0.000	0.000
127	B	276	LYS	1	0.972	1.010	56.052	-0.019	-0.019	0.000	0.000	0.000	0.000
128	B	277	VAL	0	0.008	-0.020	55.488	0.000	0.000	0.000	0.000	0.000	0.000
129	B	278	TYR	0	0.045	0.041	46.352	0.000	0.000	0.000	0.000	0.000	0.000
130	B	279	SER	0	-0.003	-0.047	51.152	0.000	0.000	0.000	0.000	0.000	0.000
131	B	280	ASP	-1	-0.817	-0.849	45.258	0.018	0.018	0.000	0.000	0.000	0.000
132	B	281	ALA	0	0.012	0.007	47.872	-0.001	-0.001	0.000	0.000	0.000	0.000
133	B	282	GLN	0	0.010	0.001	48.960	0.000	0.000	0.000	0.000	0.000	0.000
134	B	283	PRO	0	0.015	0.011	51.437	0.000	0.000	0.000	0.000	0.000	0.000
135	B	284	HIS	0	-0.028	-0.015	54.967	-0.001	-0.001	0.000	0.000	0.000	0.000
136	B	285	ILE	0	0.019	0.005	57.130	0.000	0.000	0.000	0.000	0.000	0.000
137	B	286	GLN	0	-0.036	-0.009	60.303	-0.001	-0.001	0.000	0.000	0.000	0.000
138	B	287	TRP	0	0.055	0.029	63.764	0.001	0.001	0.000	0.000	0.000	0.000
139	B	288	LEU	0	-0.024	-0.013	67.065	-0.001	-0.001	0.000	0.000	0.000	0.000
140	B	289	LYS	1	0.933	0.987	70.274	-0.006	-0.006	0.000	0.000	0.000	0.000
141	B	290	HIS	0	0.006	-0.011	72.023	-0.001	-0.001	0.000	0.000	0.000	0.000
142	B	291	VAL	0	-0.025	-0.019	76.074	0.000	0.000	0.000	0.000	0.000	0.000
143	B	292	GLU	-1	-0.858	-0.950	79.266	0.006	0.006	0.000	0.000	0.000	0.000
144	B	293	VAL	0	-0.022	-0.005	80.662	0.000	0.000	0.000	0.000	0.000	0.000
145	B	294	ASN	0	-0.048	-0.036	83.473	0.000	0.000	0.000	0.000	0.000	0.000
146	B	295	GLY	0	0.036	0.021	86.578	0.000	0.000	0.000	0.000	0.000	0.000
147	B	296	SER	0	-0.006	-0.002	82.937	0.000	0.000	0.000	0.000	0.000	0.000
148	B	297	LYS	1	0.895	0.960	76.358	-0.008	-0.008	0.000	0.000	0.000	0.000
149	B	298	VAL	0	-0.072	-0.032	77.980	0.000	0.000	0.000	0.000	0.000	0.000
150	B	299	GLY	0	0.075	0.051	78.467	0.000	0.000	0.000	0.000	0.000	0.000
151	B	300	PRO	0	-0.028	-0.032	79.608	0.000	0.000	0.000	0.000	0.000	0.000
152	B	301	ASP	-1	-0.920	-0.949	74.813	0.004	0.004	0.000	0.000	0.000	0.000
153	B	302	GLY	0	-0.026	-0.002	75.077	0.000	0.000	0.000	0.000	0.000	0.000
154	B	303	THR	0	-0.058	-0.041	71.891	0.001	0.001	0.000	0.000	0.000	0.000
155	B	304	PRO	0	-0.022	-0.024	73.254	0.000	0.000	0.000	0.000	0.000	0.000
156	B	305	TYR	0	0.028	0.041	74.691	0.000	0.000	0.000	0.000	0.000	0.000
157	B	306	VAL	0	-0.024	-0.020	71.319	0.000	0.000	0.000	0.000	0.000	0.000
158	B	307	THR	0	-0.012	0.000	74.075	-0.001	-0.001	0.000	0.000	0.000	0.000
159	B	308	VAL	0	0.018	-0.004	67.864	0.001	0.001	0.000	0.000	0.000	0.000
160	B	309	LEU	0	-0.020	-0.004	69.463	0.000	0.000	0.000	0.000	0.000	0.000
161	B	310	LYS	1	0.920	0.971	68.557	-0.005	-0.005	0.000	0.000	0.000	0.000
162	B	311	THR	0	-0.048	-0.028	64.708	0.000	0.000	0.000	0.000	0.000	0.000
163	B	312	ALA	0	-0.033	-0.020	67.592	0.000	0.000	0.000	0.000	0.000	0.000
164	B	313	GLY	0	0.043	0.029	67.106	0.000	0.000	0.000	0.000	0.000	0.000
165	B	314	ALA	0	-0.013	0.000	62.289	-0.001	-0.001	0.000	0.000	0.000	0.000
166	B	315	ASN	0	0.001	-0.007	56.917	0.000	0.000	0.000	0.000	0.000	0.000
167	B	316	THR	0	-0.027	-0.024	60.517	0.001	0.001	0.000	0.000	0.000	0.000
168	B	317	THR	0	0.002	0.018	60.263	0.000	0.000	0.000	0.000	0.000	0.000
169	B	318	ASP	-1	-0.810	-0.916	56.282	0.016	0.016	0.000	0.000	0.000	0.000
170	B	319	LYS	1	0.798	0.897	52.026	-0.011	-0.011	0.000	0.000	0.000	0.000
171	B	320	GLU	-1	-0.948	-0.963	51.468	0.018	0.018	0.000	0.000	0.000	0.000
172	B	321	LEU	0	-0.092	-0.053	54.727	0.001	0.001	0.000	0.000	0.000	0.000
173	B	322	GLU	-1	-0.937	-0.958	57.552	0.008	0.008	0.000	0.000	0.000	0.000
174	B	323	VAL	0	-0.023	-0.031	60.473	0.001	0.001	0.000	0.000	0.000	0.000
175	B	324	LEU	0	-0.035	-0.008	64.038	-0.001	-0.001	0.000	0.000	0.000	0.000
176	B	325	SER	0	0.049	0.033	67.535	0.000	0.000	0.000	0.000	0.000	0.000
177	B	326	LEU	0	-0.041	-0.044	70.120	-0.001	-0.001	0.000	0.000	0.000	0.000
178	B	327	HIS	0	0.029	0.030	73.888	0.000	0.000	0.000	0.000	0.000	0.000
179	B	328	ASN	0	0.001	-0.021	76.070	0.000	0.000	0.000	0.000	0.000	0.000
180	B	329	VAL	0	-0.032	0.006	76.912	0.000	0.000	0.000	0.000	0.000	0.000
181	B	330	THR	0	0.108	0.043	79.698	0.000	0.000	0.000	0.000	0.000	0.000
182	B	331	PHE	0	-0.026	-0.017	82.361	0.000	0.000	0.000	0.000	0.000	0.000
183	B	332	GLU	-1	-0.991	-0.991	83.051	0.004	0.004	0.000	0.000	0.000	0.000
184	B	333	ASP	-1	-0.889	-0.937	78.022	0.006	0.006	0.000	0.000	0.000	0.000
185	B	334	ALA	0	0.007	0.021	78.299	0.000	0.000	0.000	0.000	0.000	0.000
186	B	335	GLY	0	0.012	-0.010	78.477	0.000	0.000	0.000	0.000	0.000	0.000
187	B	336	GLU	-1	-0.850	-0.887	73.455	0.009	0.009	0.000	0.000	0.000	0.000
188	B	337	TYR	0	-0.008	-0.031	71.026	-0.001	-0.001	0.000	0.000	0.000	0.000
189	B	338	THR	0	-0.049	-0.031	67.220	0.001	0.001	0.000	0.000	0.000	0.000
190	B	339	CYS	0	-0.021	0.008	62.203	-0.001	-0.001	0.000	0.000	0.000	0.000
191	B	340	LEU	0	-0.009	-0.020	62.984	0.001	0.001	0.000	0.000	0.000	0.000
192	B	341	ALA	0	0.058	0.022	58.412	-0.001	-0.001	0.000	0.000	0.000	0.000
193	B	342	GLY	0	0.027	-0.004	59.372	0.001	0.001	0.000	0.000	0.000	0.000
194	B	343	ASN	0	0.029	-0.002	52.480	0.000	0.000	0.000	0.000	0.000	0.000
195	B	344	SER	0	-0.010	0.004	52.042	-0.001	-0.001	0.000	0.000	0.000	0.000
196	B	345	ILE	0	-0.081	-0.027	49.778	0.000	0.000	0.000	0.000	0.000	0.000
197	B	346	GLY	0	0.026	0.021	54.498	0.001	0.001	0.000	0.000	0.000	0.000
198	B	347	PHE	0	0.026	0.011	58.000	0.000	0.000	0.000	0.000	0.000	0.000
199	B	348	SER	0	-0.066	-0.039	58.876	0.001	0.001	0.000	0.000	0.000	0.000
200	B	349	HIS	0	0.047	0.033	61.016	-0.001	-0.001	0.000	0.000	0.000	0.000
201	B	350	HIS	1	0.776	0.887	61.413	-0.014	-0.014	0.000	0.000	0.000	0.000
202	B	351	SER	0	0.013	-0.021	65.704	-0.001	-0.001	0.000	0.000	0.000	0.000
203	B	352	ALA	0	-0.013	0.015	69.365	0.001	0.001	0.000	0.000	0.000	0.000
204	B	353	TRP	0	0.024	0.000	71.701	-0.001	-0.001	0.000	0.000	0.000	0.000
205	B	354	LEU	0	0.002	0.014	75.002	0.001	0.001	0.000	0.000	0.000	0.000
206	B	355	VAL	0	-0.017	-0.010	76.869	0.000	0.000	0.000	0.000	0.000	0.000
207	B	356	VAL	0	-0.002	-0.004	80.124	0.000	0.000	0.000	0.000	0.000	0.000
208	B	357	LEU	0	-0.006	0.002	82.574	0.000	0.000	0.000	0.000	0.000	0.000
209	B	358	PRO	0	-0.017	-0.014	85.594	0.000	0.000	0.000	0.000	0.000	0.000
210	B	359	ALA	0	0.004	-0.011	86.685	0.000	0.000	0.000	0.000	0.000	0.000
211	B	360	GLU	-1	-0.928	-0.966	88.415	0.007	0.007	0.000	0.000	0.000	0.000
212	B	361	GLU	-1	-0.943	-0.965	86.433	0.009	0.009	0.000	0.000	0.000	0.000
213	B	362	GLU	-1	-1.015	-1.000	90.092	0.009	0.009	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(B:150:ALA)