FMO DATABASE

FMODB ID: 5J38Z

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

Total energy (hartree)

FMO2-HF: Electronic energy	-2006312.800653
FMO2-HF: Nuclear repulsion	1923613.872731
FMO2-HF: Total energy	-82698.927921
FMO2-MP2: Total energy	-82941.440824

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.
-10.886	-7.506	9.046	-5.464	-6.962	0.001

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 : 0.023 / q_NPA : -0.005

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	-0.001	-0.008	3.845	-1.191	0.260	-0.018	-0.688	-0.745	0.002
4	B	153	TRP	0	0.046	0.010	6.607	0.262	0.262	0.000	0.000	0.000	0.000
5	B	154	THR	0	-0.005	-0.010	10.402	0.001	0.001	0.000	0.000	0.000	0.000
6	B	155	ARG	1	0.884	0.946	12.189	0.180	0.180	0.000	0.000	0.000	0.000
7	B	156	PRO	0	0.043	0.040	12.743	0.053	0.053	0.000	0.000	0.000	0.000
8	B	157	GLU	-1	-0.705	-0.842	14.625	-0.211	-0.211	0.000	0.000	0.000	0.000
9	B	158	ARG	1	0.759	0.851	18.009	0.229	0.229	0.000	0.000	0.000	0.000
10	B	159	MET	0	-0.071	-0.026	13.537	0.037	0.037	0.000	0.000	0.000	0.000
11	B	160	ASP	-1	-0.754	-0.848	18.084	-0.073	-0.073	0.000	0.000	0.000	0.000
12	B	161	LYS	1	0.899	0.966	20.544	0.033	0.033	0.000	0.000	0.000	0.000
13	B	162	LYS	1	0.867	0.918	20.108	0.046	0.046	0.000	0.000	0.000	0.000
14	B	163	LEU	0	0.008	0.013	23.199	0.012	0.012	0.000	0.000	0.000	0.000
15	B	164	LEU	0	-0.055	-0.036	25.903	-0.009	-0.009	0.000	0.000	0.000	0.000
16	B	165	ALA	0	0.035	0.022	28.296	0.006	0.006	0.000	0.000	0.000	0.000
17	B	166	VAL	0	-0.043	-0.017	31.351	-0.005	-0.005	0.000	0.000	0.000	0.000
18	B	167	PRO	0	0.037	0.005	33.591	0.003	0.003	0.000	0.000	0.000	0.000
19	B	168	ALA	0	0.037	0.007	35.568	0.002	0.002	0.000	0.000	0.000	0.000
20	B	169	ALA	0	-0.012	-0.005	36.756	-0.002	-0.002	0.000	0.000	0.000	0.000
21	B	170	ASN	0	0.017	0.024	33.626	-0.001	-0.001	0.000	0.000	0.000	0.000
22	B	171	THR	0	-0.025	-0.021	29.663	0.003	0.003	0.000	0.000	0.000	0.000
23	B	172	VAL	0	0.014	0.030	26.270	-0.007	-0.007	0.000	0.000	0.000	0.000
24	B	173	ARG	1	0.908	0.956	23.139	0.002	0.002	0.000	0.000	0.000	0.000
25	B	174	PHE	0	0.043	0.033	20.760	-0.015	-0.015	0.000	0.000	0.000	0.000
26	B	175	ARG	1	0.864	0.913	17.849	0.012	0.012	0.000	0.000	0.000	0.000
27	B	176	CYS	0	0.007	0.024	13.836	-0.007	-0.007	0.000	0.000	0.000	0.000
28	B	177	PRO	0	-0.060	-0.030	13.331	0.049	0.049	0.000	0.000	0.000	0.000
29	B	178	ALA	0	0.035	0.030	8.325	-0.079	-0.079	0.000	0.000	0.000	0.000
30	B	179	ALA	0	-0.006	-0.001	7.610	0.115	0.115	0.000	0.000	0.000	0.000
31	B	180	GLY	0	0.067	0.025	3.790	-0.477	-0.440	0.001	-0.050	0.012	0.000
32	B	181	ASN	0	-0.048	0.024	2.530	-3.975	-2.366	0.679	-0.906	-1.382	-0.007
33	B	182	PRO	0	0.032	-0.007	3.725	0.535	0.932	0.013	-0.121	-0.288	0.000
34	B	183	THR	0	0.039	-0.009	5.455	1.082	1.082	0.000	0.000	0.000	0.000
35	B	184	PRO	0	-0.044	0.015	5.732	0.149	0.149	0.000	0.000	0.000	0.000
36	B	185	SER	0	0.059	0.019	7.586	-0.614	-0.614	0.000	0.000	0.000	0.000
37	B	186	ILE	0	-0.039	-0.019	10.220	0.014	0.014	0.000	0.000	0.000	0.000
38	B	187	SER	0	-0.031	-0.005	12.865	-0.078	-0.078	0.000	0.000	0.000	0.000
39	B	188	TRP	0	0.066	0.009	14.883	-0.048	-0.048	0.000	0.000	0.000	0.000
40	B	189	LEU	0	0.007	0.004	18.008	0.012	0.012	0.000	0.000	0.000	0.000
41	B	190	LYS	1	0.878	0.950	20.867	-0.115	-0.115	0.000	0.000	0.000	0.000
42	B	191	ASN	0	-0.001	0.015	24.201	-0.001	-0.001	0.000	0.000	0.000	0.000
43	B	192	GLY	0	-0.010	-0.019	21.578	-0.006	-0.006	0.000	0.000	0.000	0.000
44	B	193	ARG	1	0.867	0.906	21.905	-0.163	-0.163	0.000	0.000	0.000	0.000
45	B	194	GLU	-1	-0.883	-0.938	20.655	0.285	0.285	0.000	0.000	0.000	0.000
46	B	195	PHE	0	0.035	0.029	21.620	-0.026	-0.026	0.000	0.000	0.000	0.000
47	B	196	ARG	1	0.921	0.937	23.001	-0.143	-0.143	0.000	0.000	0.000	0.000
48	B	197	GLY	0	0.109	0.033	25.149	-0.012	-0.012	0.000	0.000	0.000	0.000
49	B	198	GLU	-1	-0.913	-0.941	25.785	0.129	0.129	0.000	0.000	0.000	0.000
50	B	199	HIS	0	-0.075	-0.032	26.515	-0.004	-0.004	0.000	0.000	0.000	0.000
51	B	200	ARG	1	0.780	0.893	28.892	-0.091	-0.091	0.000	0.000	0.000	0.000
52	B	201	ILE	0	0.178	0.078	31.816	0.003	0.003	0.000	0.000	0.000	0.000
53	B	202	GLY	0	-0.024	0.005	33.080	0.002	0.002	0.000	0.000	0.000	0.000
54	B	203	GLY	0	-0.056	-0.021	30.774	0.001	0.001	0.000	0.000	0.000	0.000
55	B	204	ILE	0	-0.057	-0.021	23.962	-0.004	-0.004	0.000	0.000	0.000	0.000
56	B	205	LYS	1	0.878	0.919	26.124	-0.077	-0.077	0.000	0.000	0.000	0.000
57	B	206	LEU	0	-0.034	-0.002	19.458	-0.014	-0.014	0.000	0.000	0.000	0.000
58	B	207	ARG	1	0.922	0.956	21.190	-0.076	-0.076	0.000	0.000	0.000	0.000
59	B	208	HIS	0	0.071	0.026	17.033	-0.030	-0.030	0.000	0.000	0.000	0.000
60	B	209	GLN	0	0.038	0.020	15.877	0.064	0.064	0.000	0.000	0.000	0.000
61	B	210	GLN	0	-0.046	-0.021	15.919	-0.029	-0.029	0.000	0.000	0.000	0.000
62	B	211	TRP	0	0.086	0.044	9.801	-0.108	-0.108	0.000	0.000	0.000	0.000
63	B	212	SER	0	-0.039	-0.030	16.080	-0.039	-0.039	0.000	0.000	0.000	0.000
64	B	213	LEU	0	0.052	0.023	19.499	0.026	0.026	0.000	0.000	0.000	0.000
65	B	214	VAL	0	-0.059	-0.042	21.894	-0.015	-0.015	0.000	0.000	0.000	0.000
66	B	215	MET	0	0.017	0.023	25.387	0.012	0.012	0.000	0.000	0.000	0.000
67	B	216	GLU	-1	-0.783	-0.896	28.240	0.054	0.054	0.000	0.000	0.000	0.000
68	B	217	SER	0	-0.015	-0.013	31.877	0.002	0.002	0.000	0.000	0.000	0.000
69	B	218	VAL	0	-0.042	0.000	30.489	0.003	0.003	0.000	0.000	0.000	0.000
70	B	219	VAL	0	0.130	0.050	33.393	-0.005	-0.005	0.000	0.000	0.000	0.000
71	B	220	PRO	0	0.116	0.066	33.785	0.006	0.006	0.000	0.000	0.000	0.000
72	B	221	SER	0	0.018	0.008	33.984	0.001	0.001	0.000	0.000	0.000	0.000
73	B	222	ASP	-1	-0.887	-0.942	29.853	0.091	0.091	0.000	0.000	0.000	0.000
74	B	223	ARG	1	0.858	0.943	28.942	-0.046	-0.046	0.000	0.000	0.000	0.000
75	B	224	GLY	0	0.048	0.004	27.542	0.002	0.002	0.000	0.000	0.000	0.000
76	B	225	ASN	0	-0.057	-0.045	23.335	0.001	0.001	0.000	0.000	0.000	0.000
77	B	226	TYR	0	0.007	0.014	21.402	0.016	0.016	0.000	0.000	0.000	0.000
78	B	227	THR	0	-0.025	-0.031	15.817	-0.020	-0.020	0.000	0.000	0.000	0.000
79	B	228	CYS	0	-0.074	-0.007	14.310	0.014	0.014	0.000	0.000	0.000	0.000
80	B	229	VAL	0	-0.010	-0.033	11.337	-0.034	-0.034	0.000	0.000	0.000	0.000
81	B	230	VAL	0	0.023	0.011	6.733	0.043	0.043	0.000	0.000	0.000	0.000
82	B	231	GLU	-1	-0.938	-0.942	7.132	1.021	1.021	0.000	0.000	0.000	0.000
83	B	232	ASN	0	-0.001	-0.038	3.009	-2.058	-1.086	0.543	-0.582	-0.933	0.004
84	B	233	LYS	1	0.952	0.976	5.449	-1.971	-1.971	0.000	0.000	0.000	0.000
85	B	234	PHE	0	-0.017	-0.006	1.689	-1.775	-3.805	7.700	-2.779	-2.892	0.005
86	B	235	GLY	0	0.027	0.019	3.176	-1.992	-1.081	0.130	-0.371	-0.669	-0.003
87	B	236	SER	0	-0.019	-0.023	3.742	0.716	0.749	-0.002	0.033	-0.065	0.000
88	B	237	ILE	0	-0.016	0.020	5.907	-0.311	-0.311	0.000	0.000	0.000	0.000
89	B	238	ARG	1	1.000	0.990	8.253	-0.326	-0.326	0.000	0.000	0.000	0.000
90	B	239	GLN	0	-0.006	-0.014	11.861	-0.044	-0.044	0.000	0.000	0.000	0.000
91	B	240	THR	0	0.041	0.023	15.017	0.043	0.043	0.000	0.000	0.000	0.000
92	B	241	TYR	0	-0.045	-0.042	17.886	-0.032	-0.032	0.000	0.000	0.000	0.000
93	B	242	THR	0	0.011	0.007	21.646	0.018	0.018	0.000	0.000	0.000	0.000
94	B	243	LEU	0	-0.083	-0.014	25.155	-0.010	-0.010	0.000	0.000	0.000	0.000
95	B	244	ASP	-1	-0.834	-0.932	27.581	0.039	0.039	0.000	0.000	0.000	0.000
96	B	245	VAL	0	-0.015	-0.003	31.358	-0.001	-0.001	0.000	0.000	0.000	0.000
97	B	246	LEU	0	0.029	0.033	34.222	0.000	0.000	0.000	0.000	0.000	0.000
98	B	247	GLU	-1	-0.893	-0.970	37.784	0.035	0.035	0.000	0.000	0.000	0.000
99	B	248	ARG	1	0.780	0.857	40.809	-0.010	-0.010	0.000	0.000	0.000	0.000
100	B	249	SER	0	0.029	0.018	43.296	0.001	0.001	0.000	0.000	0.000	0.000
101	B	250	PRO	0	-0.037	-0.003	46.052	-0.002	-0.002	0.000	0.000	0.000	0.000
102	B	251	HIS	0	-0.021	-0.036	48.659	0.000	0.000	0.000	0.000	0.000	0.000
103	B	252	ARG	1	0.953	0.998	52.115	-0.012	-0.012	0.000	0.000	0.000	0.000
104	B	253	PRO	0	-0.029	-0.008	54.066	0.001	0.001	0.000	0.000	0.000	0.000
105	B	254	ILE	0	-0.011	-0.001	51.941	0.000	0.000	0.000	0.000	0.000	0.000
106	B	255	LEU	0	0.060	0.022	55.717	0.000	0.000	0.000	0.000	0.000	0.000
107	B	256	GLN	0	0.014	0.025	57.620	0.001	0.001	0.000	0.000	0.000	0.000
108	B	257	ALA	0	0.034	0.012	58.832	-0.001	-0.001	0.000	0.000	0.000	0.000
109	B	258	GLY	0	-0.009	-0.007	62.203	0.000	0.000	0.000	0.000	0.000	0.000
110	B	259	LEU	0	-0.016	0.025	61.193	0.000	0.000	0.000	0.000	0.000	0.000
111	B	260	PRO	0	0.015	-0.023	63.610	0.000	0.000	0.000	0.000	0.000	0.000
112	B	261	ALA	0	0.023	0.014	66.420	0.000	0.000	0.000	0.000	0.000	0.000
113	B	262	ASN	0	-0.026	-0.017	69.016	-0.001	-0.001	0.000	0.000	0.000	0.000
114	B	263	GLN	0	-0.041	-0.011	71.925	0.001	0.001	0.000	0.000	0.000	0.000
115	B	264	THR	0	0.002	-0.009	74.337	0.000	0.000	0.000	0.000	0.000	0.000
116	B	265	ALA	0	-0.008	-0.003	76.801	0.000	0.000	0.000	0.000	0.000	0.000
117	B	266	VAL	0	0.050	0.046	78.854	0.000	0.000	0.000	0.000	0.000	0.000
118	B	267	LEU	0	-0.001	0.011	80.996	0.000	0.000	0.000	0.000	0.000	0.000
119	B	268	GLY	0	-0.012	-0.017	81.157	0.000	0.000	0.000	0.000	0.000	0.000
120	B	269	SER	0	-0.070	-0.053	77.993	0.000	0.000	0.000	0.000	0.000	0.000
121	B	270	ASP	-1	-0.967	-0.967	72.899	0.006	0.006	0.000	0.000	0.000	0.000
122	B	271	VAL	0	-0.005	-0.003	72.791	0.000	0.000	0.000	0.000	0.000	0.000
123	B	272	GLU	-1	-0.830	-0.921	66.518	0.008	0.008	0.000	0.000	0.000	0.000
124	B	273	PHE	0	-0.017	0.002	67.658	0.000	0.000	0.000	0.000	0.000	0.000
125	B	274	HIS	0	-0.042	-0.034	62.463	0.001	0.001	0.000	0.000	0.000	0.000
126	B	275	CYS	0	0.031	-0.004	60.560	0.000	0.000	0.000	0.000	0.000	0.000
127	B	276	LYS	1	0.956	1.014	55.619	-0.016	-0.016	0.000	0.000	0.000	0.000
128	B	277	VAL	0	-0.007	-0.030	54.852	0.000	0.000	0.000	0.000	0.000	0.000
129	B	278	TYR	0	0.035	0.043	45.825	0.000	0.000	0.000	0.000	0.000	0.000
130	B	279	SER	0	0.000	-0.056	50.344	-0.001	-0.001	0.000	0.000	0.000	0.000
131	B	280	ASP	-1	-0.794	-0.823	45.158	0.010	0.010	0.000	0.000	0.000	0.000
132	B	281	ALA	0	-0.016	-0.005	47.855	-0.001	-0.001	0.000	0.000	0.000	0.000
133	B	282	GLN	0	0.040	0.003	48.697	0.000	0.000	0.000	0.000	0.000	0.000
134	B	283	PRO	0	-0.005	0.020	51.342	-0.001	-0.001	0.000	0.000	0.000	0.000
135	B	284	HIS	0	-0.026	-0.021	54.679	0.000	0.000	0.000	0.000	0.000	0.000
136	B	285	ILE	0	0.022	0.003	56.905	0.000	0.000	0.000	0.000	0.000	0.000
137	B	286	GLN	0	-0.017	0.008	60.154	-0.001	-0.001	0.000	0.000	0.000	0.000
138	B	287	TRP	0	0.054	0.018	63.652	0.001	0.001	0.000	0.000	0.000	0.000
139	B	288	LEU	0	-0.042	-0.025	67.055	-0.001	-0.001	0.000	0.000	0.000	0.000
140	B	289	LYS	1	0.947	0.989	70.064	-0.004	-0.004	0.000	0.000	0.000	0.000
141	B	290	HIS	0	0.007	-0.006	71.485	-0.001	-0.001	0.000	0.000	0.000	0.000
142	B	291	VAL	0	-0.079	-0.033	75.735	0.000	0.000	0.000	0.000	0.000	0.000
143	B	292	GLU	-1	-0.902	-0.964	78.687	0.004	0.004	0.000	0.000	0.000	0.000
144	B	293	VAL	0	-0.018	-0.001	80.192	0.000	0.000	0.000	0.000	0.000	0.000
145	B	294	ASN	0	-0.031	-0.024	82.888	0.000	0.000	0.000	0.000	0.000	0.000
146	B	295	GLY	0	0.024	0.017	86.725	0.000	0.000	0.000	0.000	0.000	0.000
147	B	296	SER	0	0.017	0.028	83.006	0.000	0.000	0.000	0.000	0.000	0.000
148	B	297	LYS	1	0.951	0.983	76.154	-0.006	-0.006	0.000	0.000	0.000	0.000
149	B	298	VAL	0	-0.050	-0.033	77.583	0.000	0.000	0.000	0.000	0.000	0.000
150	B	299	GLY	0	0.077	0.044	78.429	0.000	0.000	0.000	0.000	0.000	0.000
151	B	300	PRO	0	-0.030	-0.037	79.012	0.000	0.000	0.000	0.000	0.000	0.000
152	B	301	ASP	-1	-0.881	-0.921	74.438	0.001	0.001	0.000	0.000	0.000	0.000
153	B	302	GLY	0	-0.104	-0.046	74.908	0.000	0.000	0.000	0.000	0.000	0.000
154	B	303	THR	0	-0.037	-0.036	71.204	0.000	0.000	0.000	0.000	0.000	0.000
155	B	304	PRO	0	-0.057	-0.040	73.139	0.000	0.000	0.000	0.000	0.000	0.000
156	B	305	TYR	0	0.021	0.047	74.553	0.000	0.000	0.000	0.000	0.000	0.000
157	B	306	VAL	0	-0.023	-0.034	71.229	0.000	0.000	0.000	0.000	0.000	0.000
158	B	307	THR	0	-0.003	-0.008	73.390	0.000	0.000	0.000	0.000	0.000	0.000
159	B	308	VAL	0	0.010	0.003	67.553	0.000	0.000	0.000	0.000	0.000	0.000
160	B	309	LEU	0	-0.022	-0.007	69.206	0.000	0.000	0.000	0.000	0.000	0.000
161	B	310	LYS	1	0.938	0.959	68.555	-0.003	-0.003	0.000	0.000	0.000	0.000
162	B	311	THR	0	0.044	0.018	64.504	0.000	0.000	0.000	0.000	0.000	0.000
163	B	312	ALA	0	-0.108	-0.054	67.024	0.000	0.000	0.000	0.000	0.000	0.000
164	B	313	GLY	0	0.084	0.062	67.271	0.000	0.000	0.000	0.000	0.000	0.000
165	B	314	ALA	0	-0.018	-0.009	62.428	-0.001	-0.001	0.000	0.000	0.000	0.000
166	B	315	ASN	0	-0.012	0.002	56.682	0.000	0.000	0.000	0.000	0.000	0.000
167	B	316	THR	0	-0.046	-0.044	60.315	0.000	0.000	0.000	0.000	0.000	0.000
168	B	317	THR	0	0.055	0.031	59.300	0.000	0.000	0.000	0.000	0.000	0.000
169	B	318	ASP	-1	-0.788	-0.889	55.983	0.014	0.014	0.000	0.000	0.000	0.000
170	B	319	LYS	1	0.782	0.901	51.727	-0.009	-0.009	0.000	0.000	0.000	0.000
171	B	320	GLU	-1	-0.926	-0.961	51.161	0.015	0.015	0.000	0.000	0.000	0.000
172	B	321	LEU	0	-0.123	-0.055	54.576	0.001	0.001	0.000	0.000	0.000	0.000
173	B	322	GLU	-1	-0.904	-0.963	57.535	0.006	0.006	0.000	0.000	0.000	0.000
174	B	323	VAL	0	-0.041	-0.030	60.494	0.000	0.000	0.000	0.000	0.000	0.000
175	B	324	LEU	0	-0.036	0.005	63.955	-0.001	-0.001	0.000	0.000	0.000	0.000
176	B	325	SER	0	0.020	-0.005	67.153	0.000	0.000	0.000	0.000	0.000	0.000
177	B	326	LEU	0	-0.068	-0.034	69.732	-0.001	-0.001	0.000	0.000	0.000	0.000
178	B	327	HIS	0	0.028	0.012	73.402	0.000	0.000	0.000	0.000	0.000	0.000
179	B	328	ASN	0	0.020	-0.001	75.750	0.000	0.000	0.000	0.000	0.000	0.000
180	B	329	VAL	0	-0.032	-0.001	76.474	0.000	0.000	0.000	0.000	0.000	0.000
181	B	330	THR	0	0.143	0.085	79.402	0.000	0.000	0.000	0.000	0.000	0.000
182	B	331	PHE	0	0.034	0.014	82.015	0.000	0.000	0.000	0.000	0.000	0.000
183	B	332	GLU	-1	-1.060	-1.023	82.386	0.003	0.003	0.000	0.000	0.000	0.000
184	B	333	ASP	-1	-0.898	-0.961	77.374	0.004	0.004	0.000	0.000	0.000	0.000
185	B	334	ALA	0	0.003	-0.005	77.808	0.000	0.000	0.000	0.000	0.000	0.000
186	B	335	GLY	0	-0.027	-0.005	78.362	0.000	0.000	0.000	0.000	0.000	0.000
187	B	336	GLU	-1	-0.798	-0.879	73.143	0.007	0.007	0.000	0.000	0.000	0.000
188	B	337	TYR	0	-0.029	-0.046	70.543	-0.001	-0.001	0.000	0.000	0.000	0.000
189	B	338	THR	0	-0.028	-0.027	67.384	0.000	0.000	0.000	0.000	0.000	0.000
190	B	339	CYS	0	-0.022	-0.004	62.314	-0.001	-0.001	0.000	0.000	0.000	0.000
191	B	340	LEU	0	-0.019	-0.029	63.024	0.001	0.001	0.000	0.000	0.000	0.000
192	B	341	ALA	0	0.052	0.026	58.142	-0.001	-0.001	0.000	0.000	0.000	0.000
193	B	342	GLY	0	0.022	-0.001	59.061	0.000	0.000	0.000	0.000	0.000	0.000
194	B	343	ASN	0	0.049	-0.003	51.994	0.000	0.000	0.000	0.000	0.000	0.000
195	B	344	SER	0	-0.017	0.006	51.893	-0.001	-0.001	0.000	0.000	0.000	0.000
196	B	345	ILE	0	-0.109	-0.037	49.730	-0.001	-0.001	0.000	0.000	0.000	0.000
197	B	346	GLY	0	0.040	0.004	54.365	0.001	0.001	0.000	0.000	0.000	0.000
198	B	347	PHE	0	0.055	0.035	57.530	0.000	0.000	0.000	0.000	0.000	0.000
199	B	348	SER	0	-0.076	-0.043	58.546	0.001	0.001	0.000	0.000	0.000	0.000
200	B	349	HIS	0	0.017	0.000	60.596	-0.001	-0.001	0.000	0.000	0.000	0.000
201	B	350	HIS	1	0.781	0.902	61.289	-0.011	-0.011	0.000	0.000	0.000	0.000
202	B	351	SER	0	0.024	-0.011	65.488	-0.001	-0.001	0.000	0.000	0.000	0.000
203	B	352	ALA	0	-0.006	0.017	68.895	0.001	0.001	0.000	0.000	0.000	0.000
204	B	353	TRP	0	0.017	-0.001	71.327	-0.001	-0.001	0.000	0.000	0.000	0.000
205	B	354	LEU	0	0.021	0.025	74.418	0.001	0.001	0.000	0.000	0.000	0.000
206	B	355	VAL	0	0.003	0.001	76.436	0.000	0.000	0.000	0.000	0.000	0.000
207	B	356	VAL	0	-0.004	-0.003	79.605	0.000	0.000	0.000	0.000	0.000	0.000
208	B	357	LEU	0	0.017	0.004	82.033	0.000	0.000	0.000	0.000	0.000	0.000
209	B	358	PRO	0	-0.039	-0.032	85.094	0.000	0.000	0.000	0.000	0.000	0.000
210	B	359	ALA	0	0.014	0.004	86.366	0.000	0.000	0.000	0.000	0.000	0.000
211	B	360	GLU	-1	-0.932	-0.960	88.288	0.006	0.006	0.000	0.000	0.000	0.000
212	B	361	GLU	-1	-0.949	-0.960	86.249	0.008	0.008	0.000	0.000	0.000	0.000
213	B	362	GLU	-1	-1.028	-1.013	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)