FMO DATABASE

FMODB ID: 4J38N

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:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptH
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
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2008812.949785
FMO2-HF: Nuclear repulsion	1926116.086763
FMO2-HF: Total energy	-82696.863022
FMO2-MP2: Total energy	-82939.746892

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.
-16.413	-13.227	10.733	-6.187	-7.735	0.016

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 : 0.034 / 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	-0.005	-0.004	3.845	-1.455	0.027	-0.018	-0.719	-0.746	0.002
4	B	153	TRP	0	0.043	0.011	6.541	0.290	0.290	0.000	0.000	0.000	0.000
5	B	154	THR	0	-0.016	-0.002	10.334	-0.005	-0.005	0.000	0.000	0.000	0.000
6	B	155	ARG	1	0.892	0.943	12.135	0.179	0.179	0.000	0.000	0.000	0.000
7	B	156	PRO	0	0.054	0.044	12.688	0.062	0.062	0.000	0.000	0.000	0.000
8	B	157	GLU	-1	-0.707	-0.863	14.559	-0.244	-0.244	0.000	0.000	0.000	0.000
9	B	158	ARG	1	0.751	0.866	17.863	0.244	0.244	0.000	0.000	0.000	0.000
10	B	159	MET	0	-0.073	-0.035	13.447	0.040	0.040	0.000	0.000	0.000	0.000
11	B	160	ASP	-1	-0.747	-0.846	18.010	-0.087	-0.087	0.000	0.000	0.000	0.000
12	B	161	LYS	1	0.901	0.961	20.470	0.039	0.039	0.000	0.000	0.000	0.000
13	B	162	LYS	1	0.883	0.939	19.806	0.055	0.055	0.000	0.000	0.000	0.000
14	B	163	LEU	0	0.000	0.008	23.193	0.013	0.013	0.000	0.000	0.000	0.000
15	B	164	LEU	0	-0.057	-0.031	25.952	-0.009	-0.009	0.000	0.000	0.000	0.000
16	B	165	ALA	0	0.038	0.020	28.292	0.007	0.007	0.000	0.000	0.000	0.000
17	B	166	VAL	0	-0.033	-0.012	31.586	-0.006	-0.006	0.000	0.000	0.000	0.000
18	B	167	PRO	0	0.008	-0.012	33.589	0.003	0.003	0.000	0.000	0.000	0.000
19	B	168	ALA	0	0.047	0.014	35.569	0.003	0.003	0.000	0.000	0.000	0.000
20	B	169	ALA	0	-0.009	-0.002	36.751	-0.002	-0.002	0.000	0.000	0.000	0.000
21	B	170	ASN	0	0.009	0.017	34.191	0.000	0.000	0.000	0.000	0.000	0.000
22	B	171	THR	0	-0.025	-0.017	29.562	0.002	0.002	0.000	0.000	0.000	0.000
23	B	172	VAL	0	0.037	0.039	26.237	-0.007	-0.007	0.000	0.000	0.000	0.000
24	B	173	ARG	1	0.884	0.947	23.170	-0.003	-0.003	0.000	0.000	0.000	0.000
25	B	174	PHE	0	0.045	0.034	20.751	-0.016	-0.016	0.000	0.000	0.000	0.000
26	B	175	ARG	1	0.860	0.912	17.792	0.006	0.006	0.000	0.000	0.000	0.000
27	B	176	CYS	0	0.023	0.025	13.912	-0.009	-0.009	0.000	0.000	0.000	0.000
28	B	177	PRO	0	-0.072	-0.030	13.332	0.054	0.054	0.000	0.000	0.000	0.000
29	B	178	ALA	0	0.042	0.026	8.312	-0.088	-0.088	0.000	0.000	0.000	0.000
30	B	179	ALA	0	0.009	0.002	7.612	0.107	0.107	0.000	0.000	0.000	0.000
31	B	180	GLY	0	0.060	0.021	3.762	-0.477	-0.437	0.001	-0.050	0.009	0.000
32	B	181	ASN	0	-0.042	0.020	2.514	-3.246	-1.771	0.418	-0.731	-1.162	-0.004
33	B	182	PRO	0	0.027	-0.005	3.726	0.780	1.170	0.013	-0.119	-0.284	0.000
34	B	183	THR	0	0.041	-0.007	5.431	1.120	1.120	0.000	0.000	0.000	0.000
35	B	184	PRO	0	-0.036	0.018	5.729	0.082	0.082	0.000	0.000	0.000	0.000
36	B	185	SER	0	0.054	0.019	7.586	-0.662	-0.662	0.000	0.000	0.000	0.000
37	B	186	ILE	0	-0.040	-0.005	10.234	0.019	0.019	0.000	0.000	0.000	0.000
38	B	187	SER	0	-0.024	0.001	12.877	-0.086	-0.086	0.000	0.000	0.000	0.000
39	B	188	TRP	0	0.053	0.009	14.894	-0.049	-0.049	0.000	0.000	0.000	0.000
40	B	189	LEU	0	0.015	-0.013	17.827	0.011	0.011	0.000	0.000	0.000	0.000
41	B	190	LYS	1	0.942	1.005	20.874	-0.128	-0.128	0.000	0.000	0.000	0.000
42	B	191	ASN	0	-0.019	0.002	24.207	-0.003	-0.003	0.000	0.000	0.000	0.000
43	B	192	GLY	0	-0.013	-0.017	21.576	-0.007	-0.007	0.000	0.000	0.000	0.000
44	B	193	ARG	1	0.869	0.908	21.910	-0.177	-0.177	0.000	0.000	0.000	0.000
45	B	194	GLU	-1	-0.879	-0.933	20.483	0.314	0.314	0.000	0.000	0.000	0.000
46	B	195	PHE	0	0.058	0.021	21.641	-0.030	-0.030	0.000	0.000	0.000	0.000
47	B	196	ARG	1	0.934	0.933	23.012	-0.155	-0.155	0.000	0.000	0.000	0.000
48	B	197	GLY	0	0.110	0.010	25.146	-0.013	-0.013	0.000	0.000	0.000	0.000
49	B	198	GLU	-1	-0.911	-0.937	25.798	0.140	0.140	0.000	0.000	0.000	0.000
50	B	199	HIS	0	-0.104	-0.020	26.295	-0.002	-0.002	0.000	0.000	0.000	0.000
51	B	200	ARG	1	0.825	0.923	28.818	-0.107	-0.107	0.000	0.000	0.000	0.000
52	B	201	ILE	0	0.185	0.082	31.826	0.003	0.003	0.000	0.000	0.000	0.000
53	B	202	GLY	0	-0.018	0.013	33.089	0.002	0.002	0.000	0.000	0.000	0.000
54	B	203	GLY	0	-0.052	-0.018	30.788	0.002	0.002	0.000	0.000	0.000	0.000
55	B	204	ILE	0	-0.049	0.003	24.019	-0.006	-0.006	0.000	0.000	0.000	0.000
56	B	205	LYS	1	0.933	0.949	26.145	-0.086	-0.086	0.000	0.000	0.000	0.000
57	B	206	LEU	0	-0.049	-0.001	19.238	-0.015	-0.015	0.000	0.000	0.000	0.000
58	B	207	ARG	1	0.911	0.948	21.072	-0.088	-0.088	0.000	0.000	0.000	0.000
59	B	208	HIS	0	0.088	0.031	17.031	-0.032	-0.032	0.000	0.000	0.000	0.000
60	B	209	GLN	0	0.046	0.022	15.861	0.067	0.067	0.000	0.000	0.000	0.000
61	B	210	GLN	0	-0.052	-0.022	15.888	-0.032	-0.032	0.000	0.000	0.000	0.000
62	B	211	TRP	0	0.082	0.036	9.720	-0.117	-0.117	0.000	0.000	0.000	0.000
63	B	212	SER	0	-0.025	-0.024	16.080	-0.044	-0.044	0.000	0.000	0.000	0.000
64	B	213	LEU	0	0.050	0.022	19.506	0.029	0.029	0.000	0.000	0.000	0.000
65	B	214	VAL	0	-0.069	-0.049	21.901	-0.017	-0.017	0.000	0.000	0.000	0.000
66	B	215	MET	0	0.004	0.017	24.814	0.011	0.011	0.000	0.000	0.000	0.000
67	B	216	GLU	-1	-0.823	-0.926	28.247	0.058	0.058	0.000	0.000	0.000	0.000
68	B	217	SER	0	-0.025	-0.013	31.883	0.001	0.001	0.000	0.000	0.000	0.000
69	B	218	VAL	0	-0.036	0.009	30.736	0.003	0.003	0.000	0.000	0.000	0.000
70	B	219	VAL	0	0.104	0.036	33.397	-0.006	-0.006	0.000	0.000	0.000	0.000
71	B	220	PRO	0	0.117	0.057	33.788	0.006	0.006	0.000	0.000	0.000	0.000
72	B	221	SER	0	-0.011	-0.016	33.986	0.002	0.002	0.000	0.000	0.000	0.000
73	B	222	ASP	-1	-0.938	-0.990	29.950	0.094	0.094	0.000	0.000	0.000	0.000
74	B	223	ARG	1	0.827	0.927	29.017	-0.049	-0.049	0.000	0.000	0.000	0.000
75	B	224	GLY	0	0.038	0.001	27.543	0.002	0.002	0.000	0.000	0.000	0.000
76	B	225	ASN	0	-0.059	-0.034	23.188	0.001	0.001	0.000	0.000	0.000	0.000
77	B	226	TYR	0	0.052	0.036	21.370	0.018	0.018	0.000	0.000	0.000	0.000
78	B	227	THR	0	-0.059	-0.095	15.829	-0.028	-0.028	0.000	0.000	0.000	0.000
79	B	228	CYS	0	-0.068	-0.007	14.240	0.013	0.013	0.000	0.000	0.000	0.000
80	B	229	VAL	0	0.016	-0.025	11.197	-0.048	-0.048	0.000	0.000	0.000	0.000
81	B	230	VAL	0	0.025	0.016	6.672	0.039	0.039	0.000	0.000	0.000	0.000
82	B	231	GLU	-1	-0.923	-0.934	7.147	1.090	1.090	0.000	0.000	0.000	0.000
83	B	232	ASN	0	-0.003	-0.046	2.569	-7.494	-6.154	1.330	-1.155	-1.516	0.016
84	B	233	LYS	1	0.927	0.970	5.469	-2.020	-2.020	0.000	0.000	0.000	0.000
85	B	234	PHE	0	-0.015	-0.004	1.730	-2.370	-4.851	8.860	-3.072	-3.307	0.005
86	B	235	GLY	0	0.021	0.013	3.170	-2.133	-1.227	0.131	-0.376	-0.661	-0.003
87	B	236	SER	0	-0.012	-0.024	3.742	0.827	0.861	-0.002	0.035	-0.068	0.000
88	B	237	ILE	0	-0.002	0.024	6.004	-0.355	-0.355	0.000	0.000	0.000	0.000
89	B	238	ARG	1	0.938	0.960	8.248	-0.303	-0.303	0.000	0.000	0.000	0.000
90	B	239	GLN	0	0.019	0.013	11.858	-0.052	-0.052	0.000	0.000	0.000	0.000
91	B	240	THR	0	0.073	0.062	15.011	0.047	0.047	0.000	0.000	0.000	0.000
92	B	241	TYR	0	-0.062	-0.035	17.995	-0.035	-0.035	0.000	0.000	0.000	0.000
93	B	242	THR	0	0.012	-0.004	21.643	0.017	0.017	0.000	0.000	0.000	0.000
94	B	243	LEU	0	-0.064	0.012	25.152	-0.010	-0.010	0.000	0.000	0.000	0.000
95	B	244	ASP	-1	-0.847	-0.972	27.580	0.039	0.039	0.000	0.000	0.000	0.000
96	B	245	VAL	0	-0.007	0.020	31.357	0.000	0.000	0.000	0.000	0.000	0.000
97	B	246	LEU	0	0.017	0.027	34.222	0.000	0.000	0.000	0.000	0.000	0.000
98	B	247	GLU	-1	-0.902	-0.975	37.783	0.037	0.037	0.000	0.000	0.000	0.000
99	B	248	ARG	1	0.804	0.888	40.722	-0.011	-0.011	0.000	0.000	0.000	0.000
100	B	249	SER	0	0.057	0.037	43.295	0.001	0.001	0.000	0.000	0.000	0.000
101	B	250	PRO	0	-0.003	0.008	46.156	-0.002	-0.002	0.000	0.000	0.000	0.000
102	B	251	HIS	0	-0.075	-0.050	48.658	0.001	0.001	0.000	0.000	0.000	0.000
103	B	252	ARG	1	0.964	1.002	52.115	-0.013	-0.013	0.000	0.000	0.000	0.000
104	B	253	PRO	0	-0.034	-0.008	54.065	0.001	0.001	0.000	0.000	0.000	0.000
105	B	254	ILE	0	0.010	0.011	52.060	0.000	0.000	0.000	0.000	0.000	0.000
106	B	255	LEU	0	0.025	-0.005	55.716	0.000	0.000	0.000	0.000	0.000	0.000
107	B	256	GLN	0	0.009	0.019	57.661	0.001	0.001	0.000	0.000	0.000	0.000
108	B	257	ALA	0	0.012	0.004	58.832	-0.001	-0.001	0.000	0.000	0.000	0.000
109	B	258	GLY	0	-0.012	-0.016	62.203	0.000	0.000	0.000	0.000	0.000	0.000
110	B	259	LEU	0	-0.010	0.021	61.124	0.000	0.000	0.000	0.000	0.000	0.000
111	B	260	PRO	0	0.025	-0.021	63.608	0.000	0.000	0.000	0.000	0.000	0.000
112	B	261	ALA	0	0.024	0.010	66.418	0.000	0.000	0.000	0.000	0.000	0.000
113	B	262	ASN	0	-0.018	-0.008	69.015	-0.001	-0.001	0.000	0.000	0.000	0.000
114	B	263	GLN	0	-0.024	-0.003	71.674	0.001	0.001	0.000	0.000	0.000	0.000
115	B	264	THR	0	-0.022	-0.019	74.335	0.000	0.000	0.000	0.000	0.000	0.000
116	B	265	ALA	0	-0.023	-0.012	76.798	0.000	0.000	0.000	0.000	0.000	0.000
117	B	266	VAL	0	0.085	0.067	78.850	0.000	0.000	0.000	0.000	0.000	0.000
118	B	267	LEU	0	-0.028	0.053	80.991	0.000	0.000	0.000	0.000	0.000	0.000
119	B	268	GLY	0	0.011	-0.008	81.151	0.000	0.000	0.000	0.000	0.000	0.000
120	B	269	SER	0	-0.131	-0.129	78.099	0.000	0.000	0.000	0.000	0.000	0.000
121	B	270	ASP	-1	-0.963	-0.969	72.883	0.006	0.006	0.000	0.000	0.000	0.000
122	B	271	VAL	0	-0.029	-0.011	72.821	0.001	0.001	0.000	0.000	0.000	0.000
123	B	272	GLU	-1	-0.847	-0.947	66.731	0.008	0.008	0.000	0.000	0.000	0.000
124	B	273	PHE	0	-0.013	0.011	67.659	0.000	0.000	0.000	0.000	0.000	0.000
125	B	274	HIS	0	-0.029	-0.013	62.406	0.001	0.001	0.000	0.000	0.000	0.000
126	B	275	CYS	0	-0.002	-0.030	60.495	0.000	0.000	0.000	0.000	0.000	0.000
127	B	276	LYS	1	0.971	1.020	56.128	-0.016	-0.016	0.000	0.000	0.000	0.000
128	B	277	VAL	0	0.016	-0.018	54.489	0.000	0.000	0.000	0.000	0.000	0.000
129	B	278	TYR	0	0.034	0.045	45.506	-0.001	-0.001	0.000	0.000	0.000	0.000
130	B	279	SER	0	-0.019	-0.067	50.337	-0.001	-0.001	0.000	0.000	0.000	0.000
131	B	280	ASP	-1	-0.814	-0.855	45.220	0.010	0.010	0.000	0.000	0.000	0.000
132	B	281	ALA	0	-0.025	-0.010	47.851	-0.001	-0.001	0.000	0.000	0.000	0.000
133	B	282	GLN	0	0.041	-0.002	48.641	0.000	0.000	0.000	0.000	0.000	0.000
134	B	283	PRO	0	-0.012	0.018	51.336	-0.001	-0.001	0.000	0.000	0.000	0.000
135	B	284	HIS	0	-0.044	-0.022	54.674	-0.001	-0.001	0.000	0.000	0.000	0.000
136	B	285	ILE	0	0.007	0.002	56.922	0.000	0.000	0.000	0.000	0.000	0.000
137	B	286	GLN	0	-0.005	0.008	60.149	-0.001	-0.001	0.000	0.000	0.000	0.000
138	B	287	TRP	0	0.048	0.014	63.381	0.001	0.001	0.000	0.000	0.000	0.000
139	B	288	LEU	0	-0.034	-0.020	67.050	-0.001	-0.001	0.000	0.000	0.000	0.000
140	B	289	LYS	1	0.905	0.971	70.059	-0.004	-0.004	0.000	0.000	0.000	0.000
141	B	290	HIS	0	0.044	0.012	71.712	-0.001	-0.001	0.000	0.000	0.000	0.000
142	B	291	VAL	0	-0.077	-0.028	75.732	0.000	0.000	0.000	0.000	0.000	0.000
143	B	292	GLU	-1	-0.918	-0.971	78.683	0.004	0.004	0.000	0.000	0.000	0.000
144	B	293	VAL	0	-0.020	0.006	80.243	0.000	0.000	0.000	0.000	0.000	0.000
145	B	294	ASN	0	-0.018	-0.020	82.883	0.000	0.000	0.000	0.000	0.000	0.000
146	B	295	GLY	0	0.018	0.014	86.721	0.000	0.000	0.000	0.000	0.000	0.000
147	B	296	SER	0	0.044	0.036	83.546	0.000	0.000	0.000	0.000	0.000	0.000
148	B	297	LYS	1	0.968	0.998	76.051	-0.006	-0.006	0.000	0.000	0.000	0.000
149	B	298	VAL	0	-0.042	-0.030	77.578	0.000	0.000	0.000	0.000	0.000	0.000
150	B	299	GLY	0	0.071	0.041	78.425	0.000	0.000	0.000	0.000	0.000	0.000
151	B	300	PRO	0	-0.042	-0.047	79.009	0.000	0.000	0.000	0.000	0.000	0.000
152	B	301	ASP	-1	-0.873	-0.913	74.378	0.001	0.001	0.000	0.000	0.000	0.000
153	B	302	GLY	0	-0.112	-0.053	74.906	0.000	0.000	0.000	0.000	0.000	0.000
154	B	303	THR	0	-0.041	-0.036	71.367	0.000	0.000	0.000	0.000	0.000	0.000
155	B	304	PRO	0	-0.058	-0.040	73.086	0.000	0.000	0.000	0.000	0.000	0.000
156	B	305	TYR	0	0.031	0.055	74.549	0.000	0.000	0.000	0.000	0.000	0.000
157	B	306	VAL	0	-0.018	-0.032	71.460	0.000	0.000	0.000	0.000	0.000	0.000
158	B	307	THR	0	-0.003	-0.020	73.367	-0.001	-0.001	0.000	0.000	0.000	0.000
159	B	308	VAL	0	0.014	0.009	67.570	0.000	0.000	0.000	0.000	0.000	0.000
160	B	309	LEU	0	-0.009	-0.007	69.217	0.000	0.000	0.000	0.000	0.000	0.000
161	B	310	LYS	1	0.915	0.954	68.529	-0.003	-0.003	0.000	0.000	0.000	0.000
162	B	311	THR	0	0.039	0.021	64.504	0.000	0.000	0.000	0.000	0.000	0.000
163	B	312	ALA	0	-0.118	-0.042	67.016	0.001	0.001	0.000	0.000	0.000	0.000
164	B	313	GLY	0	0.102	0.056	67.260	0.000	0.000	0.000	0.000	0.000	0.000
165	B	314	ALA	0	-0.024	-0.012	62.273	-0.001	-0.001	0.000	0.000	0.000	0.000
166	B	315	ASN	0	-0.041	-0.009	56.608	0.000	0.000	0.000	0.000	0.000	0.000
167	B	316	THR	0	-0.023	-0.035	60.307	0.000	0.000	0.000	0.000	0.000	0.000
168	B	317	THR	0	0.058	0.026	59.293	0.000	0.000	0.000	0.000	0.000	0.000
169	B	318	ASP	-1	-0.827	-0.894	55.945	0.015	0.015	0.000	0.000	0.000	0.000
170	B	319	LYS	1	0.842	0.940	50.970	-0.008	-0.008	0.000	0.000	0.000	0.000
171	B	320	GLU	-1	-0.938	-0.977	51.038	0.016	0.016	0.000	0.000	0.000	0.000
172	B	321	LEU	0	-0.122	-0.060	54.571	0.001	0.001	0.000	0.000	0.000	0.000
173	B	322	GLU	-1	-0.890	-0.950	57.865	0.006	0.006	0.000	0.000	0.000	0.000
174	B	323	VAL	0	-0.008	-0.026	60.489	0.000	0.000	0.000	0.000	0.000	0.000
175	B	324	LEU	0	-0.060	0.002	63.950	-0.001	-0.001	0.000	0.000	0.000	0.000
176	B	325	SER	0	0.038	-0.006	67.147	0.000	0.000	0.000	0.000	0.000	0.000
177	B	326	LEU	0	-0.060	-0.031	69.726	-0.001	-0.001	0.000	0.000	0.000	0.000
178	B	327	HIS	0	0.077	0.027	73.396	0.000	0.000	0.000	0.000	0.000	0.000
179	B	328	ASN	0	-0.001	-0.010	75.743	0.000	0.000	0.000	0.000	0.000	0.000
180	B	329	VAL	0	-0.013	0.009	76.660	0.000	0.000	0.000	0.000	0.000	0.000
181	B	330	THR	0	0.121	0.072	79.397	0.000	0.000	0.000	0.000	0.000	0.000
182	B	331	PHE	0	0.021	0.007	82.009	0.000	0.000	0.000	0.000	0.000	0.000
183	B	332	GLU	-1	-1.069	-1.024	82.369	0.003	0.003	0.000	0.000	0.000	0.000
184	B	333	ASP	-1	-0.876	-0.955	77.373	0.004	0.004	0.000	0.000	0.000	0.000
185	B	334	ALA	0	-0.006	-0.011	77.804	0.000	0.000	0.000	0.000	0.000	0.000
186	B	335	GLY	0	-0.023	0.001	78.355	0.000	0.000	0.000	0.000	0.000	0.000
187	B	336	GLU	-1	-0.869	-0.950	72.788	0.008	0.008	0.000	0.000	0.000	0.000
188	B	337	TYR	0	-0.053	-0.049	70.574	-0.001	-0.001	0.000	0.000	0.000	0.000
189	B	338	THR	0	-0.011	-0.035	67.008	0.001	0.001	0.000	0.000	0.000	0.000
190	B	339	CYS	0	-0.027	0.011	62.138	-0.001	-0.001	0.000	0.000	0.000	0.000
191	B	340	LEU	0	-0.001	-0.034	63.028	0.001	0.001	0.000	0.000	0.000	0.000
192	B	341	ALA	0	0.049	0.030	58.087	-0.001	-0.001	0.000	0.000	0.000	0.000
193	B	342	GLY	0	0.025	-0.002	59.057	0.000	0.000	0.000	0.000	0.000	0.000
194	B	343	ASN	0	0.070	0.013	52.021	-0.001	-0.001	0.000	0.000	0.000	0.000
195	B	344	SER	0	0.022	0.003	51.975	-0.001	-0.001	0.000	0.000	0.000	0.000
196	B	345	ILE	0	-0.149	-0.045	49.842	-0.001	-0.001	0.000	0.000	0.000	0.000
197	B	346	GLY	0	0.031	0.002	54.362	0.001	0.001	0.000	0.000	0.000	0.000
198	B	347	PHE	0	0.057	0.033	57.527	0.000	0.000	0.000	0.000	0.000	0.000
199	B	348	SER	0	-0.079	-0.038	58.635	0.001	0.001	0.000	0.000	0.000	0.000
200	B	349	HIS	0	0.008	-0.007	60.594	0.000	0.000	0.000	0.000	0.000	0.000
201	B	350	HIS	1	0.806	0.926	61.444	-0.012	-0.012	0.000	0.000	0.000	0.000
202	B	351	SER	0	0.046	0.036	65.487	-0.001	-0.001	0.000	0.000	0.000	0.000
203	B	352	ALA	0	-0.030	0.006	68.893	0.001	0.001	0.000	0.000	0.000	0.000
204	B	353	TRP	0	0.032	0.013	71.325	-0.001	-0.001	0.000	0.000	0.000	0.000
205	B	354	LEU	0	0.031	0.029	74.415	0.001	0.001	0.000	0.000	0.000	0.000
206	B	355	VAL	0	0.003	0.007	76.433	0.000	0.000	0.000	0.000	0.000	0.000
207	B	356	VAL	0	0.015	0.017	79.789	0.000	0.000	0.000	0.000	0.000	0.000
208	B	357	LEU	0	0.030	-0.006	82.029	0.000	0.000	0.000	0.000	0.000	0.000
209	B	358	PRO	0	-0.039	-0.043	85.090	0.000	0.000	0.000	0.000	0.000	0.000
210	B	359	ALA	0	0.027	0.002	86.362	0.000	0.000	0.000	0.000	0.000	0.000
211	B	360	GLU	-1	-0.938	-0.938	88.284	0.006	0.006	0.000	0.000	0.000	0.000
212	B	361	GLU	-1	-0.934	-0.963	86.110	0.008	0.008	0.000	0.000	0.000	0.000
213	B	362	GLU	-1	-1.050	-1.024	89.988	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:150:ALA)