FMO DATABASE

FMODB ID: 172LZ

Calculation Name: 4JU5-A-Xray372

Preferred Name: Protein disulfide-isomerase

Target Type: SINGLE PROTEIN

Ligand Name:

ligand 3-letter code:

PDB ID: 4JU5

Chain ID: A

ChEMBL ID: CHEMBL5422

UniProt ID: P07237

Base Structure: X-ray

Registration Date: 2023-06-21

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	200
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2067700.706522
FMO2-HF: Nuclear repulsion	1990193.263157
FMO2-HF: Total energy	-77507.443364
FMO2-MP2: Total energy	-77738.225195

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(A:136:ALA)

Summations of interaction energy for fragment #1(A:136: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.
-8.543	-3.172	1.372	-2.956	-3.785	-0.017

Interaction energy analysis for fragmet #1(A:136:ALA)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.010 / q_NPA : -0.004

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	A	138	THR	0	-0.043	-0.004	3.805	1.496	2.896	-0.021	-0.720	-0.658	0.002
4	A	139	THR	0	-0.002	-0.005	6.347	-0.693	-0.693	0.000	0.000	0.000	0.000
5	A	140	LEU	0	-0.011	-0.003	8.896	-0.120	-0.120	0.000	0.000	0.000	0.000
6	A	141	PRO	0	-0.005	0.014	12.354	-0.073	-0.073	0.000	0.000	0.000	0.000
7	A	142	ASP	-1	-0.822	-0.913	15.285	0.260	0.260	0.000	0.000	0.000	0.000
8	A	143	GLY	0	0.030	-0.007	17.125	0.004	0.004	0.000	0.000	0.000	0.000
9	A	144	ALA	0	0.027	0.020	18.898	-0.024	-0.024	0.000	0.000	0.000	0.000
10	A	145	ALA	0	0.002	0.005	13.636	-0.016	-0.016	0.000	0.000	0.000	0.000
11	A	146	ALA	0	0.014	0.005	14.254	-0.013	-0.013	0.000	0.000	0.000	0.000
12	A	147	GLU	-1	-0.842	-0.916	15.362	0.037	0.037	0.000	0.000	0.000	0.000
13	A	148	SER	0	-0.034	-0.025	15.066	-0.034	-0.034	0.000	0.000	0.000	0.000
14	A	149	LEU	0	-0.017	-0.006	9.088	-0.025	-0.025	0.000	0.000	0.000	0.000
15	A	150	VAL	0	-0.025	-0.023	13.125	-0.075	-0.075	0.000	0.000	0.000	0.000
16	A	151	GLU	-1	-0.862	-0.931	15.690	-0.068	-0.068	0.000	0.000	0.000	0.000
17	A	152	SER	0	-0.071	-0.014	13.043	0.003	0.003	0.000	0.000	0.000	0.000
18	A	153	SER	0	-0.071	-0.041	13.233	-0.027	-0.027	0.000	0.000	0.000	0.000
19	A	154	GLU	-1	-0.873	-0.933	15.346	-0.121	-0.121	0.000	0.000	0.000	0.000
20	A	155	VAL	0	-0.008	-0.012	14.252	0.018	0.018	0.000	0.000	0.000	0.000
21	A	156	ALA	0	0.027	0.032	12.237	-0.058	-0.058	0.000	0.000	0.000	0.000
22	A	157	VAL	0	0.011	0.016	10.206	0.063	0.063	0.000	0.000	0.000	0.000
23	A	158	ILE	0	-0.028	-0.004	10.254	-0.017	-0.017	0.000	0.000	0.000	0.000
24	A	159	GLY	0	0.031	0.010	10.019	-0.039	-0.039	0.000	0.000	0.000	0.000
25	A	160	PHE	0	-0.052	-0.043	10.950	0.144	0.144	0.000	0.000	0.000	0.000
26	A	161	PHE	0	0.051	0.012	10.184	-0.054	-0.054	0.000	0.000	0.000	0.000
27	A	162	LYS	1	0.856	0.943	13.411	-0.035	-0.035	0.000	0.000	0.000	0.000
28	A	163	ASP	-1	-0.883	-0.938	14.137	0.294	0.294	0.000	0.000	0.000	0.000
29	A	164	VAL	0	0.027	0.012	8.041	-0.048	-0.048	0.000	0.000	0.000	0.000
30	A	165	GLU	-1	-0.961	-0.984	9.275	0.541	0.541	0.000	0.000	0.000	0.000
31	A	166	SER	0	0.014	0.010	11.305	-0.085	-0.085	0.000	0.000	0.000	0.000
32	A	167	ASP	-1	-0.895	-0.960	11.942	-0.035	-0.035	0.000	0.000	0.000	0.000
33	A	168	SER	0	0.000	-0.003	12.077	-0.044	-0.044	0.000	0.000	0.000	0.000
34	A	169	ALA	0	0.020	0.022	9.596	-0.087	-0.087	0.000	0.000	0.000	0.000
35	A	170	LYS	1	0.880	0.934	7.757	-0.188	-0.188	0.000	0.000	0.000	0.000
36	A	171	GLN	0	-0.008	0.001	7.509	-0.203	-0.203	0.000	0.000	0.000	0.000
37	A	172	PHE	0	0.024	0.001	6.769	-0.208	-0.208	0.000	0.000	0.000	0.000
38	A	173	LEU	0	-0.007	-0.008	2.936	-0.751	-0.258	0.149	-0.136	-0.506	0.000
39	A	174	GLN	0	0.014	0.011	3.367	-1.944	-1.097	0.032	-0.437	-0.442	-0.003
40	A	175	ALA	0	-0.047	-0.026	5.986	-0.045	-0.045	0.000	0.000	0.000	0.000
41	A	176	ALA	0	-0.028	-0.017	3.314	-0.149	0.071	0.013	-0.067	-0.166	0.000
42	A	177	GLU	-1	-0.967	-0.985	2.420	-5.559	-3.308	1.201	-1.568	-1.883	-0.016
43	A	178	ALA	0	-0.075	-0.026	4.550	0.412	0.442	-0.001	-0.013	-0.016	0.000
44	A	179	ILE	0	-0.044	-0.022	7.170	0.309	0.309	0.000	0.000	0.000	0.000
45	A	180	ASP	-1	-0.881	-0.940	7.299	-1.216	-1.216	0.000	0.000	0.000	0.000
46	A	181	ASP	-1	-0.927	-0.949	8.947	-0.468	-0.468	0.000	0.000	0.000	0.000
47	A	182	ILE	0	-0.037	-0.025	9.756	0.142	0.142	0.000	0.000	0.000	0.000
48	A	183	PRO	0	-0.004	0.019	7.593	-0.285	-0.285	0.000	0.000	0.000	0.000
49	A	184	PHE	0	0.044	0.017	5.286	0.072	0.202	-0.001	-0.015	-0.114	0.000
50	A	185	GLY	0	-0.011	-0.005	6.643	0.312	0.312	0.000	0.000	0.000	0.000
51	A	186	ILE	0	0.006	0.005	6.221	-0.206	-0.206	0.000	0.000	0.000	0.000
52	A	187	THR	0	-0.015	-0.026	8.920	0.160	0.160	0.000	0.000	0.000	0.000
53	A	188	SER	0	0.035	0.003	12.250	-0.021	-0.021	0.000	0.000	0.000	0.000
54	A	189	ASN	0	-0.065	-0.029	14.504	-0.064	-0.064	0.000	0.000	0.000	0.000
55	A	190	SER	0	0.037	0.006	17.453	-0.020	-0.020	0.000	0.000	0.000	0.000
56	A	191	ASP	-1	-0.892	-0.942	20.391	0.144	0.144	0.000	0.000	0.000	0.000
57	A	192	VAL	0	-0.018	-0.021	15.864	-0.027	-0.027	0.000	0.000	0.000	0.000
58	A	193	PHE	0	0.004	0.004	15.820	-0.032	-0.032	0.000	0.000	0.000	0.000
59	A	194	SER	0	0.008	0.008	19.619	-0.027	-0.027	0.000	0.000	0.000	0.000
60	A	195	LYS	1	0.746	0.892	20.484	-0.090	-0.090	0.000	0.000	0.000	0.000
61	A	196	TYR	0	0.009	0.005	18.239	-0.006	-0.006	0.000	0.000	0.000	0.000
62	A	197	GLN	0	-0.051	-0.018	21.519	-0.027	-0.027	0.000	0.000	0.000	0.000
63	A	198	LEU	0	0.017	0.028	18.190	-0.015	-0.015	0.000	0.000	0.000	0.000
64	A	199	ASP	-1	-0.835	-0.897	21.618	0.024	0.024	0.000	0.000	0.000	0.000
65	A	200	LYS	1	0.792	0.860	20.798	0.025	0.025	0.000	0.000	0.000	0.000
66	A	201	ASP	-1	-0.812	-0.929	15.897	0.099	0.099	0.000	0.000	0.000	0.000
67	A	202	GLY	0	0.017	0.006	15.479	-0.016	-0.016	0.000	0.000	0.000	0.000
68	A	203	VAL	0	-0.013	0.005	11.914	0.012	0.012	0.000	0.000	0.000	0.000
69	A	204	VAL	0	-0.023	0.005	14.250	0.008	0.008	0.000	0.000	0.000	0.000
70	A	205	LEU	0	-0.013	0.013	14.462	-0.033	-0.033	0.000	0.000	0.000	0.000
71	A	206	PHE	0	-0.013	-0.038	15.171	0.056	0.056	0.000	0.000	0.000	0.000
72	A	207	LYS	1	0.839	0.901	16.714	0.140	0.140	0.000	0.000	0.000	0.000
73	A	208	LYS	1	0.773	0.892	18.607	0.098	0.098	0.000	0.000	0.000	0.000
74	A	209	PHE	0	-0.014	-0.008	19.748	0.011	0.011	0.000	0.000	0.000	0.000
75	A	210	ASP	-1	-0.834	-0.922	24.002	-0.134	-0.134	0.000	0.000	0.000	0.000
76	A	211	GLU	-1	-0.832	-0.911	24.072	-0.128	-0.128	0.000	0.000	0.000	0.000
77	A	212	GLY	0	-0.009	0.022	22.961	0.011	0.011	0.000	0.000	0.000	0.000
78	A	213	ARG	1	0.817	0.876	20.278	0.046	0.046	0.000	0.000	0.000	0.000
79	A	214	ASN	0	-0.006	-0.002	19.367	-0.003	-0.003	0.000	0.000	0.000	0.000
80	A	215	ASN	0	0.053	0.029	18.525	-0.018	-0.018	0.000	0.000	0.000	0.000
81	A	216	PHE	0	-0.028	-0.008	15.884	-0.009	-0.009	0.000	0.000	0.000	0.000
82	A	217	GLU	-1	-0.937	-0.969	17.991	-0.065	-0.065	0.000	0.000	0.000	0.000
83	A	218	GLY	0	-0.014	-0.012	20.153	-0.007	-0.007	0.000	0.000	0.000	0.000
84	A	219	GLU	-1	-0.914	-0.943	17.844	-0.105	-0.105	0.000	0.000	0.000	0.000
85	A	220	VAL	0	0.004	-0.006	12.354	-0.032	-0.032	0.000	0.000	0.000	0.000
86	A	221	THR	0	-0.051	-0.021	14.093	0.014	0.014	0.000	0.000	0.000	0.000
87	A	222	LYS	1	0.914	0.934	9.735	0.561	0.561	0.000	0.000	0.000	0.000
88	A	223	GLU	-1	-0.815	-0.918	11.777	-0.492	-0.492	0.000	0.000	0.000	0.000
89	A	224	ASN	0	-0.031	-0.021	14.977	0.001	0.001	0.000	0.000	0.000	0.000
90	A	225	LEU	0	-0.007	0.010	10.120	0.009	0.009	0.000	0.000	0.000	0.000
91	A	226	LEU	0	-0.027	-0.017	10.121	-0.010	-0.010	0.000	0.000	0.000	0.000
92	A	227	ASP	-1	-0.931	-0.951	13.556	-0.243	-0.243	0.000	0.000	0.000	0.000
93	A	228	PHE	0	-0.014	-0.007	14.385	0.023	0.023	0.000	0.000	0.000	0.000
94	A	229	ILE	0	0.011	0.004	11.008	0.025	0.025	0.000	0.000	0.000	0.000
95	A	230	LYS	1	0.878	0.942	14.598	0.493	0.493	0.000	0.000	0.000	0.000
96	A	231	HIS	0	0.026	0.026	17.495	0.025	0.025	0.000	0.000	0.000	0.000
97	A	232	ASN	0	-0.106	-0.074	18.485	0.052	0.052	0.000	0.000	0.000	0.000
98	A	233	GLN	0	-0.027	0.006	14.102	0.028	0.028	0.000	0.000	0.000	0.000
99	A	234	LEU	0	-0.018	-0.007	17.833	0.003	0.003	0.000	0.000	0.000	0.000
100	A	235	PRO	0	0.004	-0.007	20.920	0.011	0.011	0.000	0.000	0.000	0.000
101	A	236	LEU	0	-0.059	-0.029	24.176	-0.004	-0.004	0.000	0.000	0.000	0.000
102	A	237	VAL	0	-0.058	-0.032	27.334	0.003	0.003	0.000	0.000	0.000	0.000
103	A	238	ILE	0	0.000	0.014	22.237	0.002	0.002	0.000	0.000	0.000	0.000
104	A	239	GLU	-1	-0.814	-0.895	26.432	-0.095	-0.095	0.000	0.000	0.000	0.000
105	A	240	PHE	0	-0.007	-0.029	26.010	-0.015	-0.015	0.000	0.000	0.000	0.000
106	A	241	THR	0	0.023	0.009	24.111	0.003	0.003	0.000	0.000	0.000	0.000
107	A	242	GLU	-1	-0.854	-0.943	23.610	-0.148	-0.148	0.000	0.000	0.000	0.000
108	A	243	GLN	0	-0.009	-0.004	16.802	-0.047	-0.047	0.000	0.000	0.000	0.000
109	A	244	THR	0	0.001	0.001	19.555	-0.037	-0.037	0.000	0.000	0.000	0.000
110	A	245	ALA	0	-0.002	0.010	21.844	-0.011	-0.011	0.000	0.000	0.000	0.000
111	A	246	PRO	0	-0.007	-0.012	18.634	0.004	0.004	0.000	0.000	0.000	0.000
112	A	247	LYS	1	0.848	0.913	15.376	0.386	0.386	0.000	0.000	0.000	0.000
113	A	248	ILE	0	0.002	0.012	19.702	0.005	0.005	0.000	0.000	0.000	0.000
114	A	249	PHE	0	-0.039	-0.023	23.391	0.009	0.009	0.000	0.000	0.000	0.000
115	A	250	GLY	0	-0.012	-0.003	20.046	0.007	0.007	0.000	0.000	0.000	0.000
116	A	251	GLY	0	0.024	0.034	20.970	-0.011	-0.011	0.000	0.000	0.000	0.000
117	A	252	GLU	-1	-0.863	-0.944	20.403	-0.255	-0.255	0.000	0.000	0.000	0.000
118	A	253	ILE	0	-0.012	-0.005	23.716	0.016	0.016	0.000	0.000	0.000	0.000
119	A	254	LYS	1	0.878	0.938	24.262	0.221	0.221	0.000	0.000	0.000	0.000
120	A	255	THR	0	-0.025	0.007	28.507	0.007	0.007	0.000	0.000	0.000	0.000
121	A	256	HIS	0	0.016	-0.007	26.270	0.006	0.006	0.000	0.000	0.000	0.000
122	A	257	ILE	0	-0.016	-0.004	31.455	0.009	0.009	0.000	0.000	0.000	0.000
123	A	258	LEU	0	0.015	-0.001	31.770	-0.004	-0.004	0.000	0.000	0.000	0.000
124	A	259	LEU	0	-0.028	-0.020	34.077	0.008	0.008	0.000	0.000	0.000	0.000
125	A	260	PHE	0	-0.003	-0.007	34.970	-0.004	-0.004	0.000	0.000	0.000	0.000
126	A	261	LEU	0	0.013	-0.011	35.898	0.006	0.006	0.000	0.000	0.000	0.000
127	A	262	PRO	0	0.012	0.012	36.808	-0.003	-0.003	0.000	0.000	0.000	0.000
128	A	263	LYS	1	0.850	0.901	30.977	0.091	0.091	0.000	0.000	0.000	0.000
129	A	264	SER	0	-0.021	0.006	38.031	0.004	0.004	0.000	0.000	0.000	0.000
130	A	265	VAL	0	-0.086	-0.024	40.719	0.004	0.004	0.000	0.000	0.000	0.000
131	A	266	SER	0	0.018	0.004	42.517	0.000	0.000	0.000	0.000	0.000	0.000
132	A	267	ASP	-1	-0.834	-0.923	43.404	-0.047	-0.047	0.000	0.000	0.000	0.000
133	A	268	TYR	0	0.077	0.049	33.439	-0.002	-0.002	0.000	0.000	0.000	0.000
134	A	269	ASP	-1	-0.798	-0.923	35.578	-0.068	-0.068	0.000	0.000	0.000	0.000
135	A	270	GLY	0	-0.005	0.013	38.242	-0.002	-0.002	0.000	0.000	0.000	0.000
136	A	271	LYS	1	0.791	0.863	40.538	0.048	0.048	0.000	0.000	0.000	0.000
137	A	272	LEU	0	0.009	0.008	32.665	-0.002	-0.002	0.000	0.000	0.000	0.000
138	A	273	SER	0	-0.041	-0.016	35.780	-0.005	-0.005	0.000	0.000	0.000	0.000
139	A	274	ASN	0	0.006	0.000	37.458	-0.001	-0.001	0.000	0.000	0.000	0.000
140	A	275	PHE	0	-0.003	0.000	32.391	0.000	0.000	0.000	0.000	0.000	0.000
141	A	276	LYS	1	0.939	0.971	32.329	0.069	0.069	0.000	0.000	0.000	0.000
142	A	277	THR	0	-0.010	-0.006	34.382	-0.001	-0.001	0.000	0.000	0.000	0.000
143	A	278	ALA	0	-0.040	-0.024	37.226	0.000	0.000	0.000	0.000	0.000	0.000
144	A	279	ALA	0	0.029	0.012	31.641	-0.002	-0.002	0.000	0.000	0.000	0.000
145	A	280	GLU	-1	-0.903	-0.950	32.415	-0.093	-0.093	0.000	0.000	0.000	0.000
146	A	281	SER	0	-0.061	-0.027	33.933	0.000	0.000	0.000	0.000	0.000	0.000
147	A	282	PHE	0	-0.045	-0.024	33.902	0.002	0.002	0.000	0.000	0.000	0.000
148	A	283	LYS	1	1.023	1.038	26.866	0.115	0.115	0.000	0.000	0.000	0.000
149	A	284	GLY	0	0.016	0.004	27.507	0.004	0.004	0.000	0.000	0.000	0.000
150	A	285	LYS	1	0.772	0.891	28.528	0.097	0.097	0.000	0.000	0.000	0.000
151	A	286	ILE	0	-0.017	-0.021	31.362	0.000	0.000	0.000	0.000	0.000	0.000
152	A	287	LEU	0	0.035	0.033	25.085	0.002	0.002	0.000	0.000	0.000	0.000
153	A	288	PHE	0	-0.011	-0.013	28.895	0.007	0.007	0.000	0.000	0.000	0.000
154	A	289	ILE	0	0.009	0.014	27.647	-0.007	-0.007	0.000	0.000	0.000	0.000
155	A	290	PHE	0	-0.032	-0.010	29.336	0.010	0.010	0.000	0.000	0.000	0.000
156	A	291	ILE	0	0.021	0.011	30.643	-0.008	-0.008	0.000	0.000	0.000	0.000
157	A	292	ASP	-1	-0.769	-0.892	32.806	-0.067	-0.067	0.000	0.000	0.000	0.000
158	A	293	SER	0	0.031	-0.016	34.872	-0.002	-0.002	0.000	0.000	0.000	0.000
159	A	294	ASP	-1	-0.882	-0.946	38.065	-0.054	-0.054	0.000	0.000	0.000	0.000
160	A	295	HIS	0	-0.005	0.011	32.128	0.009	0.009	0.000	0.000	0.000	0.000
161	A	296	THR	0	0.031	0.006	36.200	-0.001	-0.001	0.000	0.000	0.000	0.000
162	A	297	ASP	-1	-0.947	-0.974	31.958	-0.094	-0.094	0.000	0.000	0.000	0.000
163	A	298	ASN	0	0.043	0.015	32.122	-0.012	-0.012	0.000	0.000	0.000	0.000
164	A	299	GLN	0	-0.013	-0.014	34.589	0.000	0.000	0.000	0.000	0.000	0.000
165	A	300	ARG	1	0.867	0.922	35.000	0.081	0.081	0.000	0.000	0.000	0.000
166	A	301	ILE	0	0.027	0.013	31.001	0.001	0.001	0.000	0.000	0.000	0.000
167	A	302	LEU	0	0.011	0.005	35.410	0.001	0.001	0.000	0.000	0.000	0.000
168	A	303	GLU	-1	-0.855	-0.911	38.694	-0.069	-0.069	0.000	0.000	0.000	0.000
169	A	304	PHE	0	-0.061	-0.021	35.300	0.002	0.002	0.000	0.000	0.000	0.000
170	A	305	PHE	0	-0.032	-0.014	34.032	0.000	0.000	0.000	0.000	0.000	0.000
171	A	306	GLY	0	-0.039	-0.017	39.618	0.003	0.003	0.000	0.000	0.000	0.000
172	A	307	LEU	0	-0.045	-0.021	39.893	0.003	0.003	0.000	0.000	0.000	0.000
173	A	308	LYS	1	0.837	0.916	42.744	0.046	0.046	0.000	0.000	0.000	0.000
174	A	309	LYS	1	0.864	0.919	41.338	0.057	0.057	0.000	0.000	0.000	0.000
175	A	310	GLU	-1	-0.847	-0.927	43.871	-0.048	-0.048	0.000	0.000	0.000	0.000
176	A	311	GLU	-1	-0.944	-0.962	45.503	-0.053	-0.053	0.000	0.000	0.000	0.000
177	A	312	CYS	0	-0.055	0.007	41.462	-0.004	-0.004	0.000	0.000	0.000	0.000
178	A	313	PRO	0	-0.012	-0.027	41.263	0.003	0.003	0.000	0.000	0.000	0.000
179	A	314	ALA	0	-0.011	0.011	40.740	0.003	0.003	0.000	0.000	0.000	0.000
180	A	315	VAL	0	0.021	0.007	37.814	-0.004	-0.004	0.000	0.000	0.000	0.000
181	A	316	ARG	1	0.873	0.943	37.245	0.077	0.077	0.000	0.000	0.000	0.000
182	A	317	LEU	0	0.006	0.019	35.620	-0.004	-0.004	0.000	0.000	0.000	0.000
183	A	318	ILE	0	-0.020	-0.015	32.379	0.004	0.004	0.000	0.000	0.000	0.000
184	A	319	THR	0	0.019	0.017	32.904	-0.005	-0.005	0.000	0.000	0.000	0.000
185	A	320	LEU	0	-0.025	-0.001	27.405	0.004	0.004	0.000	0.000	0.000	0.000
186	A	321	GLU	-1	-0.837	-0.906	30.919	-0.107	-0.107	0.000	0.000	0.000	0.000
187	A	322	GLU	-1	-0.981	-0.984	27.709	-0.169	-0.169	0.000	0.000	0.000	0.000
188	A	335	THR	0	0.004	-0.023	37.445	-0.002	-0.002	0.000	0.000	0.000	0.000
189	A	336	ALA	0	0.011	-0.005	39.316	-0.003	-0.003	0.000	0.000	0.000	0.000
190	A	337	GLU	-1	-0.827	-0.907	41.848	-0.073	-0.073	0.000	0.000	0.000	0.000
191	A	338	ARG	1	0.824	0.880	34.675	0.095	0.095	0.000	0.000	0.000	0.000
192	A	339	ILE	0	0.030	0.017	37.402	-0.003	-0.003	0.000	0.000	0.000	0.000
193	A	340	THR	0	-0.010	-0.006	38.786	0.000	0.000	0.000	0.000	0.000	0.000
194	A	341	GLU	-1	-0.847	-0.897	39.172	-0.084	-0.084	0.000	0.000	0.000	0.000
195	A	342	PHE	0	-0.033	-0.002	32.315	0.000	0.000	0.000	0.000	0.000	0.000
196	A	343	CYS	0	-0.023	-0.022	37.122	-0.002	-0.002	0.000	0.000	0.000	0.000
197	A	344	HIS	0	-0.056	-0.003	39.507	0.001	0.001	0.000	0.000	0.000	0.000
198	A	345	ARG	1	0.811	0.878	35.416	0.106	0.106	0.000	0.000	0.000	0.000
199	A	346	PHE	0	-0.031	-0.011	38.943	-0.001	-0.001	0.000	0.000	0.000	0.000
200	A	347	LEU	0	-0.009	0.002	40.219	0.000	0.000	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:136:ALA)