FMO DATABASE

FMODB ID: N944Q

Calculation Name: 1QMN-A-Xray372

Preferred Name: Alpha-1-antichymotrypsin

Target Type: SINGLE PROTEIN

Ligand Name:

ligand 3-letter code:

PDB ID: 1QMN

Chain ID: A

ChEMBL ID: CHEMBL5960

UniProt ID: P01011

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:

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	374
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-6243805.275379
FMO2-HF: Nuclear repulsion	6095343.257733
FMO2-HF: Total energy	-148462.017646
FMO2-MP2: Total energy	-148895.025351

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:26:LEU)

Summations of interaction energy for fragment #1(A:26:LEU)

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.
-2.854	3.15	0.486	-2.424	-4.064	0.006

Interaction energy analysis for fragmet #1(A:26:LEU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.104 / q_NPA : 0.053

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	28	SER	0	-0.006	-0.010	2.515	-4.538	-0.505	0.210	-1.732	-2.510	0.008
4	A	29	ALA	0	0.038	0.035	2.963	0.109	1.080	0.111	-0.347	-0.734	0.000
5	A	30	ASN	0	0.006	-0.011	4.556	0.508	0.638	-0.001	-0.028	-0.101	0.000
6	A	31	VAL	0	-0.002	0.007	6.805	0.465	0.465	0.000	0.000	0.000	0.000
7	A	32	ASP	-1	-0.906	-0.943	7.833	-0.644	-0.644	0.000	0.000	0.000	0.000
8	A	33	PHE	0	-0.010	-0.017	8.511	0.305	0.305	0.000	0.000	0.000	0.000
9	A	34	ALA	0	-0.023	-0.008	10.276	0.182	0.182	0.000	0.000	0.000	0.000
10	A	35	PHE	0	0.056	0.013	12.625	0.104	0.104	0.000	0.000	0.000	0.000
11	A	36	SER	0	-0.047	-0.024	12.713	0.098	0.098	0.000	0.000	0.000	0.000
12	A	37	LEU	0	-0.014	-0.001	14.638	0.069	0.069	0.000	0.000	0.000	0.000
13	A	38	TYR	0	-0.027	-0.037	16.434	0.050	0.050	0.000	0.000	0.000	0.000
14	A	39	LYS	1	1.000	1.001	18.196	0.291	0.291	0.000	0.000	0.000	0.000
15	A	40	GLN	0	0.032	0.008	19.080	0.046	0.046	0.000	0.000	0.000	0.000
16	A	41	LEU	0	-0.053	-0.021	20.015	0.027	0.027	0.000	0.000	0.000	0.000
17	A	42	VAL	0	-0.011	-0.004	22.786	0.020	0.020	0.000	0.000	0.000	0.000
18	A	43	LEU	0	-0.008	0.006	23.276	0.015	0.015	0.000	0.000	0.000	0.000
19	A	44	LYS	1	0.895	0.971	25.539	0.122	0.122	0.000	0.000	0.000	0.000
20	A	45	ALA	0	-0.104	-0.072	27.152	0.014	0.014	0.000	0.000	0.000	0.000
21	A	46	PRO	0	0.074	0.049	28.091	-0.007	-0.007	0.000	0.000	0.000	0.000
22	A	47	ASP	-1	-0.895	-0.934	29.887	-0.090	-0.090	0.000	0.000	0.000	0.000
23	A	48	LYS	1	0.841	0.910	29.896	0.095	0.095	0.000	0.000	0.000	0.000
24	A	49	ASN	0	0.015	0.015	28.667	-0.008	-0.008	0.000	0.000	0.000	0.000
25	A	50	VAL	0	-0.007	-0.001	22.235	0.000	0.000	0.000	0.000	0.000	0.000
26	A	51	ILE	0	-0.021	-0.015	21.980	0.003	0.003	0.000	0.000	0.000	0.000
27	A	52	PHE	0	0.007	-0.003	15.577	0.009	0.009	0.000	0.000	0.000	0.000
28	A	53	SER	0	0.055	0.033	17.194	-0.013	-0.013	0.000	0.000	0.000	0.000
29	A	54	PRO	0	0.027	0.003	12.594	0.008	0.008	0.000	0.000	0.000	0.000
30	A	55	PRO	0	0.063	0.032	11.319	-0.039	-0.039	0.000	0.000	0.000	0.000
31	A	56	SER	0	-0.026	-0.001	12.366	0.031	0.031	0.000	0.000	0.000	0.000
32	A	57	ILE	0	-0.011	-0.016	14.487	0.024	0.024	0.000	0.000	0.000	0.000
33	A	58	SER	0	-0.016	-0.013	9.208	-0.057	-0.057	0.000	0.000	0.000	0.000
34	A	59	THR	0	0.026	0.006	11.245	0.021	0.021	0.000	0.000	0.000	0.000
35	A	60	ALA	0	-0.011	0.005	12.428	0.061	0.061	0.000	0.000	0.000	0.000
36	A	61	LEU	0	-0.017	-0.007	12.776	0.042	0.042	0.000	0.000	0.000	0.000
37	A	62	ALA	0	0.042	0.024	10.235	0.040	0.040	0.000	0.000	0.000	0.000
38	A	63	PHE	0	-0.031	-0.006	12.286	0.067	0.067	0.000	0.000	0.000	0.000
39	A	64	LEU	0	-0.016	-0.017	15.470	0.028	0.028	0.000	0.000	0.000	0.000
40	A	65	SER	0	-0.094	-0.062	13.235	0.030	0.030	0.000	0.000	0.000	0.000
41	A	66	LEU	0	0.031	0.022	15.430	0.029	0.029	0.000	0.000	0.000	0.000
42	A	67	GLY	0	-0.006	0.007	16.777	0.017	0.017	0.000	0.000	0.000	0.000
43	A	68	ALA	0	-0.057	-0.027	17.422	-0.013	-0.013	0.000	0.000	0.000	0.000
44	A	69	HIS	0	0.011	0.007	18.856	0.032	0.032	0.000	0.000	0.000	0.000
45	A	70	ASN	0	-0.022	-0.019	19.857	-0.005	-0.005	0.000	0.000	0.000	0.000
46	A	71	THR	0	0.044	0.019	18.477	0.009	0.009	0.000	0.000	0.000	0.000
47	A	72	THR	0	0.023	0.013	18.540	-0.017	-0.017	0.000	0.000	0.000	0.000
48	A	73	LEU	0	-0.019	0.004	14.025	-0.033	-0.033	0.000	0.000	0.000	0.000
49	A	74	THR	0	-0.034	-0.033	14.216	-0.003	-0.003	0.000	0.000	0.000	0.000
50	A	75	GLU	-1	-0.873	-0.950	13.771	-0.091	-0.091	0.000	0.000	0.000	0.000
51	A	76	ILE	0	-0.012	0.008	12.524	-0.055	-0.055	0.000	0.000	0.000	0.000
52	A	77	LEU	0	0.012	0.006	9.414	-0.095	-0.095	0.000	0.000	0.000	0.000
53	A	78	LYS	1	0.961	0.976	8.859	-0.063	-0.063	0.000	0.000	0.000	0.000
54	A	79	GLY	0	0.009	0.022	10.856	-0.095	-0.095	0.000	0.000	0.000	0.000
55	A	80	LEU	0	-0.080	-0.052	7.897	-0.050	-0.050	0.000	0.000	0.000	0.000
56	A	81	LYS	1	0.877	0.947	7.144	0.225	0.225	0.000	0.000	0.000	0.000
57	A	82	PHE	0	0.023	0.025	2.642	-1.552	-0.816	0.167	-0.311	-0.592	-0.002
58	A	83	ASN	0	0.023	0.010	5.338	0.473	0.473	0.000	0.000	0.000	0.000
59	A	84	LEU	0	0.050	0.002	7.525	0.363	0.363	0.000	0.000	0.000	0.000
60	A	85	THR	0	-0.088	-0.031	9.979	0.017	0.017	0.000	0.000	0.000	0.000
61	A	86	GLU	-1	-0.947	-0.981	7.094	0.460	0.460	0.000	0.000	0.000	0.000
62	A	87	THR	0	-0.025	0.004	5.587	0.412	0.412	0.000	0.000	0.000	0.000
63	A	88	SER	0	0.004	0.004	8.028	-0.303	-0.303	0.000	0.000	0.000	0.000
64	A	89	GLU	-1	-0.841	-0.952	9.243	0.418	0.418	0.000	0.000	0.000	0.000
65	A	90	ALA	0	-0.005	-0.007	10.442	0.002	0.002	0.000	0.000	0.000	0.000
66	A	91	GLU	-1	-0.887	-0.951	7.675	0.808	0.808	0.000	0.000	0.000	0.000
67	A	92	ILE	0	-0.007	0.010	5.680	0.176	0.176	0.000	0.000	0.000	0.000
68	A	93	HIS	0	0.050	0.017	7.337	-0.304	-0.304	0.000	0.000	0.000	0.000
69	A	94	GLN	0	-0.014	0.006	7.726	-0.022	-0.022	0.000	0.000	0.000	0.000
70	A	95	SER	0	-0.002	-0.010	4.484	0.101	0.235	-0.001	-0.006	-0.127	0.000
71	A	96	PHE	0	-0.005	-0.010	6.434	-0.323	-0.323	0.000	0.000	0.000	0.000
72	A	97	GLN	0	-0.032	0.003	8.910	0.000	0.000	0.000	0.000	0.000	0.000
73	A	98	HIS	0	-0.056	-0.039	7.097	-0.013	-0.013	0.000	0.000	0.000	0.000
74	A	99	LEU	0	-0.025	-0.016	7.376	-0.044	-0.044	0.000	0.000	0.000	0.000
75	A	100	LEU	0	0.000	0.003	8.838	-0.031	-0.031	0.000	0.000	0.000	0.000
76	A	101	ARG	1	0.897	0.943	12.082	-0.135	-0.135	0.000	0.000	0.000	0.000
77	A	102	THR	0	-0.003	0.010	9.220	0.000	0.000	0.000	0.000	0.000	0.000
78	A	103	LEU	0	-0.047	-0.015	11.704	-0.012	-0.012	0.000	0.000	0.000	0.000
79	A	104	ASN	0	-0.029	-0.019	13.914	-0.010	-0.010	0.000	0.000	0.000	0.000
80	A	105	GLN	0	0.037	0.031	17.286	0.007	0.007	0.000	0.000	0.000	0.000
81	A	106	SER	0	-0.051	-0.026	19.145	-0.009	-0.009	0.000	0.000	0.000	0.000
82	A	107	SER	0	0.012	-0.011	22.534	0.004	0.004	0.000	0.000	0.000	0.000
83	A	108	ASP	-1	-0.895	-0.911	21.000	-0.013	-0.013	0.000	0.000	0.000	0.000
84	A	109	GLU	-1	-0.905	-0.953	23.214	-0.036	-0.036	0.000	0.000	0.000	0.000
85	A	110	LEU	0	-0.066	-0.038	18.056	-0.007	-0.007	0.000	0.000	0.000	0.000
86	A	111	GLN	0	-0.020	-0.015	21.166	0.008	0.008	0.000	0.000	0.000	0.000
87	A	112	LEU	0	0.001	0.004	15.072	-0.013	-0.013	0.000	0.000	0.000	0.000
88	A	113	SER	0	-0.005	-0.002	18.697	0.011	0.011	0.000	0.000	0.000	0.000
89	A	114	MET	0	-0.025	-0.011	13.748	-0.014	-0.014	0.000	0.000	0.000	0.000
90	A	115	GLY	0	0.026	0.031	18.147	0.017	0.017	0.000	0.000	0.000	0.000
91	A	116	ASN	0	-0.018	-0.008	15.920	-0.039	-0.039	0.000	0.000	0.000	0.000
92	A	117	ALA	0	0.015	0.015	20.198	0.012	0.012	0.000	0.000	0.000	0.000
93	A	118	MET	0	-0.031	-0.005	22.727	-0.008	-0.008	0.000	0.000	0.000	0.000
94	A	119	PHE	0	-0.001	0.010	25.277	0.004	0.004	0.000	0.000	0.000	0.000
95	A	120	VAL	0	0.016	-0.012	28.112	-0.002	-0.002	0.000	0.000	0.000	0.000
96	A	121	LYS	1	0.940	0.984	30.514	0.006	0.006	0.000	0.000	0.000	0.000
97	A	122	GLU	-1	-0.908	-0.966	33.945	-0.004	-0.004	0.000	0.000	0.000	0.000
98	A	123	GLN	0	-0.076	-0.033	36.537	-0.001	-0.001	0.000	0.000	0.000	0.000
99	A	124	LEU	0	0.013	0.009	30.402	-0.001	-0.001	0.000	0.000	0.000	0.000
100	A	125	SER	0	-0.021	-0.019	32.455	0.001	0.001	0.000	0.000	0.000	0.000
101	A	126	LEU	0	-0.007	-0.008	26.827	-0.002	-0.002	0.000	0.000	0.000	0.000
102	A	127	LEU	0	0.001	0.005	25.795	0.002	0.002	0.000	0.000	0.000	0.000
103	A	128	ASP	-1	-0.849	-0.928	26.594	0.051	0.051	0.000	0.000	0.000	0.000
104	A	129	ARG	1	0.966	0.983	21.610	-0.123	-0.123	0.000	0.000	0.000	0.000
105	A	130	PHE	0	0.032	0.030	20.407	0.005	0.005	0.000	0.000	0.000	0.000
106	A	131	THR	0	-0.048	-0.039	22.158	-0.002	-0.002	0.000	0.000	0.000	0.000
107	A	132	GLU	-1	-0.977	-0.982	22.447	0.100	0.100	0.000	0.000	0.000	0.000
108	A	133	ASP	-1	-0.876	-0.948	18.322	0.146	0.146	0.000	0.000	0.000	0.000
109	A	134	ALA	0	0.029	0.014	18.339	0.003	0.003	0.000	0.000	0.000	0.000
110	A	135	LYS	1	0.946	0.980	19.163	-0.054	-0.054	0.000	0.000	0.000	0.000
111	A	136	ARG	1	0.919	0.953	15.991	-0.200	-0.200	0.000	0.000	0.000	0.000
112	A	137	LEU	0	-0.059	-0.037	13.285	0.015	0.015	0.000	0.000	0.000	0.000
113	A	138	TYR	0	0.020	-0.011	12.108	-0.024	-0.024	0.000	0.000	0.000	0.000
114	A	139	GLY	0	-0.010	0.008	16.410	-0.021	-0.021	0.000	0.000	0.000	0.000
115	A	140	SER	0	-0.013	-0.003	19.425	-0.013	-0.013	0.000	0.000	0.000	0.000
116	A	141	GLU	-1	-0.955	-0.964	21.598	0.000	0.000	0.000	0.000	0.000	0.000
117	A	142	ALA	0	-0.020	-0.023	25.361	-0.005	-0.005	0.000	0.000	0.000	0.000
118	A	143	PHE	0	0.006	0.005	27.476	0.002	0.002	0.000	0.000	0.000	0.000
119	A	144	ALA	0	-0.005	0.000	31.048	-0.002	-0.002	0.000	0.000	0.000	0.000
120	A	145	THR	0	-0.015	-0.026	32.396	-0.003	-0.003	0.000	0.000	0.000	0.000
121	A	146	ASP	-1	-0.808	-0.904	34.635	-0.012	-0.012	0.000	0.000	0.000	0.000
122	A	147	PHE	0	-0.038	-0.049	30.589	-0.003	-0.003	0.000	0.000	0.000	0.000
123	A	148	GLN	0	-0.047	-0.017	36.594	-0.002	-0.002	0.000	0.000	0.000	0.000
124	A	149	ASP	-1	-0.872	-0.910	39.782	-0.021	-0.021	0.000	0.000	0.000	0.000
125	A	150	SER	0	-0.024	-0.023	37.380	-0.003	-0.003	0.000	0.000	0.000	0.000
126	A	151	ALA	0	-0.017	-0.015	37.232	-0.003	-0.003	0.000	0.000	0.000	0.000
127	A	152	ALA	0	0.052	0.026	38.325	-0.003	-0.003	0.000	0.000	0.000	0.000
128	A	153	ALA	0	0.020	0.013	34.879	-0.001	-0.001	0.000	0.000	0.000	0.000
129	A	154	LYS	1	0.906	0.937	33.213	0.037	0.037	0.000	0.000	0.000	0.000
130	A	155	LYS	1	0.889	0.949	33.116	0.033	0.033	0.000	0.000	0.000	0.000
131	A	156	LEU	0	0.044	0.039	32.174	-0.002	-0.002	0.000	0.000	0.000	0.000
132	A	157	ILE	0	0.027	0.007	28.034	-0.002	-0.002	0.000	0.000	0.000	0.000
133	A	158	ASN	0	-0.074	-0.053	29.094	-0.011	-0.011	0.000	0.000	0.000	0.000
134	A	159	ASP	-1	-0.903	-0.943	30.279	-0.046	-0.046	0.000	0.000	0.000	0.000
135	A	160	TYR	0	-0.018	-0.001	25.014	-0.002	-0.002	0.000	0.000	0.000	0.000
136	A	161	VAL	0	-0.036	-0.009	23.932	-0.004	-0.004	0.000	0.000	0.000	0.000
137	A	162	LYS	1	0.904	0.974	26.606	0.068	0.068	0.000	0.000	0.000	0.000
138	A	163	ASN	0	-0.038	-0.028	22.633	-0.010	-0.010	0.000	0.000	0.000	0.000
139	A	164	GLY	0	0.057	0.019	20.521	0.003	0.003	0.000	0.000	0.000	0.000
140	A	165	THR	0	-0.031	-0.013	18.142	-0.011	-0.011	0.000	0.000	0.000	0.000
141	A	166	ARG	1	0.927	0.973	20.667	0.092	0.092	0.000	0.000	0.000	0.000
142	A	167	GLY	0	0.037	0.022	21.784	-0.010	-0.010	0.000	0.000	0.000	0.000
143	A	168	LYS	1	0.915	0.966	22.649	0.057	0.057	0.000	0.000	0.000	0.000
144	A	169	ILE	0	0.044	0.014	22.711	-0.003	-0.003	0.000	0.000	0.000	0.000
145	A	170	THR	0	-0.037	-0.034	26.709	0.002	0.002	0.000	0.000	0.000	0.000
146	A	171	ASP	-1	-0.862	-0.929	29.524	-0.008	-0.008	0.000	0.000	0.000	0.000
147	A	172	LEU	0	-0.024	-0.002	29.952	-0.004	-0.004	0.000	0.000	0.000	0.000
148	A	173	ILE	0	-0.047	-0.014	31.419	0.001	0.001	0.000	0.000	0.000	0.000
149	A	174	LYS	1	0.830	0.909	27.438	0.048	0.048	0.000	0.000	0.000	0.000
150	A	175	ASP	-1	-0.922	-0.967	33.696	-0.028	-0.028	0.000	0.000	0.000	0.000
151	A	176	LEU	0	-0.025	-0.010	36.038	0.002	0.002	0.000	0.000	0.000	0.000
152	A	177	ASP	-1	-0.902	-0.954	36.781	-0.021	-0.021	0.000	0.000	0.000	0.000
153	A	178	SER	0	-0.011	0.008	33.389	0.000	0.000	0.000	0.000	0.000	0.000
154	A	179	GLN	0	0.053	0.007	34.103	0.002	0.002	0.000	0.000	0.000	0.000
155	A	180	THR	0	-0.108	-0.080	30.888	-0.007	-0.007	0.000	0.000	0.000	0.000
156	A	181	MET	0	-0.040	0.013	29.750	0.002	0.002	0.000	0.000	0.000	0.000
157	A	182	MET	0	0.026	0.008	26.070	0.003	0.003	0.000	0.000	0.000	0.000
158	A	183	VAL	0	-0.054	-0.018	25.432	-0.006	-0.006	0.000	0.000	0.000	0.000
159	A	184	LEU	0	0.015	0.028	19.815	0.005	0.005	0.000	0.000	0.000	0.000
160	A	185	VAL	0	-0.012	-0.023	21.619	-0.012	-0.012	0.000	0.000	0.000	0.000
161	A	186	ASN	0	0.044	0.012	15.962	-0.011	-0.011	0.000	0.000	0.000	0.000
162	A	187	TYR	0	0.009	0.009	19.656	-0.008	-0.008	0.000	0.000	0.000	0.000
163	A	188	ILE	0	-0.001	-0.009	17.236	-0.002	-0.002	0.000	0.000	0.000	0.000
164	A	189	PHE	0	-0.023	-0.015	20.183	0.004	0.004	0.000	0.000	0.000	0.000
165	A	190	PHE	0	0.031	-0.003	18.984	-0.006	-0.006	0.000	0.000	0.000	0.000
166	A	191	LYS	1	0.948	0.979	21.911	0.052	0.052	0.000	0.000	0.000	0.000
167	A	192	ALA	0	0.024	0.026	22.253	0.004	0.004	0.000	0.000	0.000	0.000
168	A	193	LYS	1	0.916	0.949	24.380	0.037	0.037	0.000	0.000	0.000	0.000
169	A	194	TRP	0	-0.037	-0.002	24.215	-0.004	-0.004	0.000	0.000	0.000	0.000
170	A	195	GLU	-1	-0.957	-0.978	24.594	-0.045	-0.045	0.000	0.000	0.000	0.000
171	A	196	MET	0	-0.060	-0.034	27.324	0.003	0.003	0.000	0.000	0.000	0.000
172	A	197	PRO	0	-0.015	-0.009	30.349	-0.003	-0.003	0.000	0.000	0.000	0.000
173	A	198	PHE	0	-0.004	0.016	29.774	0.001	0.001	0.000	0.000	0.000	0.000
174	A	199	ASP	-1	-0.781	-0.880	34.540	-0.033	-0.033	0.000	0.000	0.000	0.000
175	A	200	PRO	0	0.010	-0.001	38.061	-0.001	-0.001	0.000	0.000	0.000	0.000
176	A	201	GLN	0	-0.038	-0.037	39.719	0.001	0.001	0.000	0.000	0.000	0.000
177	A	202	ASP	-1	-0.880	-0.943	39.259	-0.035	-0.035	0.000	0.000	0.000	0.000
178	A	203	THR	0	-0.081	-0.041	38.100	-0.002	-0.002	0.000	0.000	0.000	0.000
179	A	204	HIS	0	-0.015	-0.030	40.246	0.001	0.001	0.000	0.000	0.000	0.000
180	A	205	GLN	0	-0.054	-0.026	41.329	-0.003	-0.003	0.000	0.000	0.000	0.000
181	A	206	SER	0	0.025	0.015	40.466	0.001	0.001	0.000	0.000	0.000	0.000
182	A	207	ARG	1	0.925	0.959	41.689	0.041	0.041	0.000	0.000	0.000	0.000
183	A	208	PHE	0	0.024	0.019	32.990	0.000	0.000	0.000	0.000	0.000	0.000
184	A	209	TYR	0	-0.022	-0.027	38.486	0.003	0.003	0.000	0.000	0.000	0.000
185	A	210	LEU	0	-0.006	0.007	36.948	-0.003	-0.003	0.000	0.000	0.000	0.000
186	A	211	SER	0	0.082	0.041	37.227	-0.002	-0.002	0.000	0.000	0.000	0.000
187	A	212	LYS	1	1.035	1.015	39.712	0.051	0.051	0.000	0.000	0.000	0.000
188	A	213	LYS	1	0.899	0.930	41.628	0.044	0.044	0.000	0.000	0.000	0.000
189	A	214	LYS	1	0.957	0.987	40.959	0.061	0.061	0.000	0.000	0.000	0.000
190	A	215	TRP	0	-0.002	0.003	41.175	-0.003	-0.003	0.000	0.000	0.000	0.000
191	A	216	VAL	0	0.009	0.017	39.182	0.002	0.002	0.000	0.000	0.000	0.000
192	A	217	MET	0	0.030	0.020	41.614	-0.001	-0.001	0.000	0.000	0.000	0.000
193	A	218	VAL	0	-0.022	-0.029	36.150	-0.002	-0.002	0.000	0.000	0.000	0.000
194	A	219	PRO	0	0.009	0.008	37.641	0.002	0.002	0.000	0.000	0.000	0.000
195	A	220	MET	0	-0.032	-0.009	36.138	-0.005	-0.005	0.000	0.000	0.000	0.000
196	A	221	MET	0	0.028	0.041	31.292	0.004	0.004	0.000	0.000	0.000	0.000
197	A	222	SER	0	-0.027	-0.035	35.505	-0.001	-0.001	0.000	0.000	0.000	0.000
198	A	223	LEU	0	0.058	0.046	31.557	0.002	0.002	0.000	0.000	0.000	0.000
199	A	224	HIS	1	0.909	0.956	35.775	0.036	0.036	0.000	0.000	0.000	0.000
200	A	225	HIS	0	-0.071	-0.036	37.468	0.001	0.001	0.000	0.000	0.000	0.000
201	A	226	LEU	0	0.021	0.027	30.730	0.001	0.001	0.000	0.000	0.000	0.000
202	A	226	THR	0	0.008	-0.012	29.921	0.000	0.000	0.000	0.000	0.000	0.000
203	A	227	ILE	0	-0.018	-0.005	26.660	0.000	0.000	0.000	0.000	0.000	0.000
204	A	228	PRO	0	0.020	0.014	22.714	0.002	0.002	0.000	0.000	0.000	0.000
205	A	229	TYR	0	-0.023	-0.031	24.906	-0.004	-0.004	0.000	0.000	0.000	0.000
206	A	230	PHE	0	0.083	0.041	22.812	0.000	0.000	0.000	0.000	0.000	0.000
207	A	231	ARG	1	0.747	0.861	25.690	0.073	0.073	0.000	0.000	0.000	0.000
208	A	232	ASP	-1	-0.739	-0.864	23.354	-0.122	-0.122	0.000	0.000	0.000	0.000
209	A	233	GLU	-1	-0.854	-0.943	26.282	-0.072	-0.072	0.000	0.000	0.000	0.000
210	A	234	GLU	-1	-1.005	-0.972	23.839	-0.112	-0.112	0.000	0.000	0.000	0.000
211	A	235	LEU	0	-0.007	-0.020	22.131	-0.001	-0.001	0.000	0.000	0.000	0.000
212	A	236	SER	0	-0.065	-0.011	26.826	0.003	0.003	0.000	0.000	0.000	0.000
213	A	237	CYS	0	-0.025	-0.011	24.685	0.000	0.000	0.000	0.000	0.000	0.000
214	A	238	THR	0	-0.017	-0.009	27.526	0.005	0.005	0.000	0.000	0.000	0.000
215	A	239	VAL	0	0.020	0.020	21.115	-0.005	-0.005	0.000	0.000	0.000	0.000
216	A	240	VAL	0	-0.023	-0.015	24.197	0.009	0.009	0.000	0.000	0.000	0.000
217	A	241	GLU	-1	-0.877	-0.944	18.779	-0.107	-0.107	0.000	0.000	0.000	0.000
218	A	242	LEU	0	-0.033	-0.007	22.673	0.009	0.009	0.000	0.000	0.000	0.000
219	A	243	LYS	1	0.946	0.969	19.622	0.062	0.062	0.000	0.000	0.000	0.000
220	A	244	TYR	0	-0.011	-0.021	20.324	-0.003	-0.003	0.000	0.000	0.000	0.000
221	A	245	THR	0	0.021	0.010	22.617	0.004	0.004	0.000	0.000	0.000	0.000
222	A	246	GLY	0	0.037	0.012	21.036	-0.002	-0.002	0.000	0.000	0.000	0.000
223	A	247	ASN	0	-0.063	-0.032	14.169	-0.008	-0.008	0.000	0.000	0.000	0.000
224	A	248	ALA	0	0.023	-0.001	15.744	-0.010	-0.010	0.000	0.000	0.000	0.000
225	A	249	SER	0	-0.021	-0.015	17.054	0.013	0.013	0.000	0.000	0.000	0.000
226	A	250	ALA	0	0.011	0.019	18.049	-0.018	-0.018	0.000	0.000	0.000	0.000
227	A	251	LEU	0	-0.001	0.005	16.416	0.010	0.010	0.000	0.000	0.000	0.000
228	A	252	PHE	0	-0.003	-0.017	20.581	-0.010	-0.010	0.000	0.000	0.000	0.000
229	A	253	ILE	0	0.034	0.014	20.298	0.006	0.006	0.000	0.000	0.000	0.000
230	A	254	LEU	0	-0.045	-0.034	24.520	0.001	0.001	0.000	0.000	0.000	0.000
231	A	255	PRO	0	0.025	0.010	26.894	0.004	0.004	0.000	0.000	0.000	0.000
232	A	256	ASP	-1	-0.789	-0.886	29.276	-0.072	-0.072	0.000	0.000	0.000	0.000
233	A	257	GLN	0	-0.051	-0.052	32.744	-0.006	-0.006	0.000	0.000	0.000	0.000
234	A	258	ASP	-1	-0.976	-0.984	34.638	-0.068	-0.068	0.000	0.000	0.000	0.000
235	A	259	LYS	1	1.001	1.016	30.514	0.079	0.079	0.000	0.000	0.000	0.000
236	A	260	MET	0	-0.045	-0.006	27.026	-0.010	-0.010	0.000	0.000	0.000	0.000
237	A	261	GLU	-1	-0.909	-0.960	27.082	-0.108	-0.108	0.000	0.000	0.000	0.000
238	A	262	GLU	-1	-0.937	-0.968	27.143	-0.099	-0.099	0.000	0.000	0.000	0.000
239	A	263	VAL	0	-0.017	-0.001	23.285	-0.008	-0.008	0.000	0.000	0.000	0.000
240	A	264	GLU	-1	-0.820	-0.923	22.875	-0.169	-0.169	0.000	0.000	0.000	0.000
241	A	265	ALA	0	-0.035	-0.008	21.841	-0.021	-0.021	0.000	0.000	0.000	0.000
242	A	266	MET	0	-0.013	-0.001	20.437	-0.005	-0.005	0.000	0.000	0.000	0.000
243	A	267	LEU	0	-0.036	-0.003	18.328	-0.009	-0.009	0.000	0.000	0.000	0.000
244	A	268	LEU	0	-0.003	-0.001	14.984	-0.032	-0.032	0.000	0.000	0.000	0.000
245	A	269	PRO	0	0.018	-0.003	10.002	0.024	0.024	0.000	0.000	0.000	0.000
246	A	270	GLU	-1	-0.884	-0.954	12.150	-0.355	-0.355	0.000	0.000	0.000	0.000
247	A	271	THR	0	-0.007	-0.004	14.042	0.036	0.036	0.000	0.000	0.000	0.000
248	A	272	LEU	0	-0.009	0.014	11.776	0.025	0.025	0.000	0.000	0.000	0.000
249	A	273	LYS	1	0.900	0.934	10.128	0.199	0.199	0.000	0.000	0.000	0.000
250	A	274	ARG	1	0.934	0.969	13.316	0.165	0.165	0.000	0.000	0.000	0.000
251	A	275	TRP	0	-0.049	-0.040	16.794	0.010	0.010	0.000	0.000	0.000	0.000
252	A	276	ARG	1	0.847	0.913	11.336	0.169	0.169	0.000	0.000	0.000	0.000
253	A	277	ASP	-1	-0.900	-0.942	14.587	-0.112	-0.112	0.000	0.000	0.000	0.000
254	A	278	SER	0	-0.062	-0.029	17.288	0.014	0.014	0.000	0.000	0.000	0.000
255	A	278	LEU	0	-0.096	-0.027	19.233	0.006	0.006	0.000	0.000	0.000	0.000
256	A	279	GLU	-1	-0.898	-0.955	22.240	-0.051	-0.051	0.000	0.000	0.000	0.000
257	A	280	PHE	0	-0.037	-0.013	24.554	-0.002	-0.002	0.000	0.000	0.000	0.000
258	A	281	ARG	1	0.935	0.976	27.731	0.055	0.055	0.000	0.000	0.000	0.000
259	A	282	GLU	-1	-0.940	-0.962	30.906	-0.037	-0.037	0.000	0.000	0.000	0.000
260	A	283	ILE	0	-0.095	-0.058	31.612	-0.001	-0.001	0.000	0.000	0.000	0.000
261	A	284	GLY	0	-0.022	-0.012	34.811	0.002	0.002	0.000	0.000	0.000	0.000
262	A	285	GLU	-1	-0.798	-0.891	37.252	-0.041	-0.041	0.000	0.000	0.000	0.000
263	A	286	LEU	0	-0.003	0.005	29.769	-0.002	-0.002	0.000	0.000	0.000	0.000
264	A	287	TYR	0	-0.087	-0.073	34.285	0.001	0.001	0.000	0.000	0.000	0.000
265	A	288	LEU	0	0.055	0.018	28.445	-0.004	-0.004	0.000	0.000	0.000	0.000
266	A	289	PRO	0	-0.031	-0.018	31.706	0.004	0.004	0.000	0.000	0.000	0.000
267	A	290	LYS	1	0.926	0.984	31.915	0.048	0.048	0.000	0.000	0.000	0.000
268	A	291	PHE	0	-0.096	-0.065	27.180	0.002	0.002	0.000	0.000	0.000	0.000
269	A	292	SER	0	0.055	0.031	30.430	-0.001	-0.001	0.000	0.000	0.000	0.000
270	A	293	ILE	0	-0.037	-0.007	26.332	0.002	0.002	0.000	0.000	0.000	0.000
271	A	294	SER	0	-0.014	-0.003	27.825	-0.003	-0.003	0.000	0.000	0.000	0.000
272	A	295	ARG	1	0.868	0.937	25.634	0.121	0.121	0.000	0.000	0.000	0.000
273	A	296	ASP	-1	-0.897	-0.957	26.356	-0.098	-0.098	0.000	0.000	0.000	0.000
274	A	297	TYR	0	-0.007	-0.011	22.679	0.003	0.003	0.000	0.000	0.000	0.000
275	A	298	ASN	0	0.014	0.007	24.736	-0.003	-0.003	0.000	0.000	0.000	0.000
276	A	299	LEU	0	0.011	-0.030	18.772	-0.003	-0.003	0.000	0.000	0.000	0.000
277	A	300	ASN	0	0.020	0.013	21.601	-0.016	-0.016	0.000	0.000	0.000	0.000
278	A	301	ASP	-1	-0.892	-0.942	22.922	-0.108	-0.108	0.000	0.000	0.000	0.000
279	A	302	ILE	0	0.002	-0.010	18.765	-0.003	-0.003	0.000	0.000	0.000	0.000
280	A	303	LEU	0	0.016	-0.002	16.527	-0.018	-0.018	0.000	0.000	0.000	0.000
281	A	304	LEU	0	0.039	0.037	18.827	-0.005	-0.005	0.000	0.000	0.000	0.000
282	A	305	GLN	0	-0.073	-0.041	20.896	0.001	0.001	0.000	0.000	0.000	0.000
283	A	306	LEU	0	-0.104	-0.050	14.520	-0.016	-0.016	0.000	0.000	0.000	0.000
284	A	307	GLY	0	-0.002	0.008	15.946	-0.023	-0.023	0.000	0.000	0.000	0.000
285	A	308	ILE	0	-0.037	-0.006	14.036	0.017	0.017	0.000	0.000	0.000	0.000
286	A	309	GLU	-1	-0.931	-0.974	18.092	-0.065	-0.065	0.000	0.000	0.000	0.000
287	A	310	GLU	-1	-0.794	-0.899	21.650	-0.004	-0.004	0.000	0.000	0.000	0.000
288	A	311	ALA	0	0.013	0.008	20.374	0.009	0.009	0.000	0.000	0.000	0.000
289	A	312	PHE	0	-0.059	-0.023	20.759	0.004	0.004	0.000	0.000	0.000	0.000
290	A	313	THR	0	-0.052	-0.022	25.089	0.006	0.006	0.000	0.000	0.000	0.000
291	A	314	SER	0	0.020	-0.020	27.628	0.001	0.001	0.000	0.000	0.000	0.000
292	A	315	LYS	1	0.880	0.940	26.987	0.025	0.025	0.000	0.000	0.000	0.000
293	A	316	ALA	0	0.028	0.046	24.337	0.003	0.003	0.000	0.000	0.000	0.000
294	A	317	ASP	-1	-0.827	-0.891	22.725	0.041	0.041	0.000	0.000	0.000	0.000
295	A	318	LEU	0	-0.005	-0.022	20.899	0.002	0.002	0.000	0.000	0.000	0.000
296	A	319	SER	0	-0.038	-0.055	23.634	0.003	0.003	0.000	0.000	0.000	0.000
297	A	320	GLY	0	-0.005	0.016	22.562	0.004	0.004	0.000	0.000	0.000	0.000
298	A	321	ILE	0	-0.010	0.006	22.745	0.003	0.003	0.000	0.000	0.000	0.000
299	A	322	THR	0	0.009	-0.022	25.067	0.002	0.002	0.000	0.000	0.000	0.000
300	A	323	GLY	0	0.020	0.026	27.657	0.001	0.001	0.000	0.000	0.000	0.000
301	A	324	ALA	0	-0.042	-0.013	29.103	0.001	0.001	0.000	0.000	0.000	0.000
302	A	325	ARG	1	0.970	0.981	28.215	-0.017	-0.017	0.000	0.000	0.000	0.000
303	A	326	ASN	0	-0.017	-0.031	29.229	-0.002	-0.002	0.000	0.000	0.000	0.000
304	A	327	LEU	0	-0.001	0.014	26.832	-0.004	-0.004	0.000	0.000	0.000	0.000
305	A	328	ALA	0	0.044	0.023	25.783	0.001	0.001	0.000	0.000	0.000	0.000
306	A	329	VAL	0	0.017	0.027	21.274	0.000	0.000	0.000	0.000	0.000	0.000
307	A	330	SER	0	-0.038	-0.024	24.714	-0.001	-0.001	0.000	0.000	0.000	0.000
308	A	331	GLN	0	-0.040	-0.026	25.756	-0.002	-0.002	0.000	0.000	0.000	0.000
309	A	332	VAL	0	0.061	0.046	19.387	0.004	0.004	0.000	0.000	0.000	0.000
310	A	333	VAL	0	-0.019	-0.004	22.804	-0.004	-0.004	0.000	0.000	0.000	0.000
311	A	334	HIS	0	0.028	0.016	18.962	-0.009	-0.009	0.000	0.000	0.000	0.000
312	A	335	LYS	1	0.925	0.989	22.223	0.104	0.104	0.000	0.000	0.000	0.000
313	A	336	ALA	0	-0.009	-0.001	22.112	-0.005	-0.005	0.000	0.000	0.000	0.000
314	A	337	VAL	0	-0.021	-0.034	24.233	0.007	0.007	0.000	0.000	0.000	0.000
315	A	338	LEU	0	-0.001	0.003	22.964	-0.003	-0.003	0.000	0.000	0.000	0.000
316	A	339	ASP	-1	-0.883	-0.945	26.392	-0.066	-0.066	0.000	0.000	0.000	0.000
317	A	340	VAL	0	-0.002	0.003	26.487	-0.002	-0.002	0.000	0.000	0.000	0.000
318	A	341	PHE	0	-0.007	-0.028	29.037	0.004	0.004	0.000	0.000	0.000	0.000
319	A	342	GLU	-1	-0.720	-0.883	30.983	-0.053	-0.053	0.000	0.000	0.000	0.000
320	A	343	GLU	-1	-0.883	-0.943	31.793	-0.046	-0.046	0.000	0.000	0.000	0.000
321	A	344	GLY	0	0.029	-0.003	27.884	0.001	0.001	0.000	0.000	0.000	0.000
322	A	345	THR	0	-0.074	-0.009	23.515	-0.006	-0.006	0.000	0.000	0.000	0.000
323	A	346	GLU	-1	-0.891	-0.953	25.505	-0.059	-0.059	0.000	0.000	0.000	0.000
324	A	347	ALA	0	-0.001	0.020	23.200	-0.004	-0.004	0.000	0.000	0.000	0.000
325	A	348	SER	0	-0.046	-0.045	25.346	0.003	0.003	0.000	0.000	0.000	0.000
326	A	349	ALA	0	-0.021	-0.005	28.895	-0.002	-0.002	0.000	0.000	0.000	0.000
327	A	350	ALA	0	0.099	0.060	32.418	0.001	0.001	0.000	0.000	0.000	0.000
328	A	351	THR	0	-0.068	-0.052	34.722	0.003	0.003	0.000	0.000	0.000	0.000
329	A	352	ALA	0	0.028	0.019	37.796	0.000	0.000	0.000	0.000	0.000	0.000
330	A	353	VAL	0	-0.012	0.006	40.055	0.000	0.000	0.000	0.000	0.000	0.000
331	A	354	LYS	1	0.814	0.912	41.954	0.036	0.036	0.000	0.000	0.000	0.000
332	A	355	ILE	0	0.034	0.020	43.089	0.002	0.002	0.000	0.000	0.000	0.000
333	A	356	THR	0	-0.024	-0.029	44.479	-0.002	-0.002	0.000	0.000	0.000	0.000
334	A	357	LEU	0	-0.031	-0.016	46.969	0.001	0.001	0.000	0.000	0.000	0.000
335	A	358	LEU	0	0.006	0.017	47.613	0.001	0.001	0.000	0.000	0.000	0.000
336	A	359	SER	0	0.011	0.018	45.166	-0.001	-0.001	0.000	0.000	0.000	0.000
337	A	360	ALA	0	-0.008	0.004	46.349	-0.001	-0.001	0.000	0.000	0.000	0.000
338	A	361	LEU	0	0.013	0.009	44.325	-0.001	-0.001	0.000	0.000	0.000	0.000
339	A	362	VAL	0	0.005	0.015	43.087	0.002	0.002	0.000	0.000	0.000	0.000
340	A	363	GLU	-1	-0.922	-0.967	43.946	-0.036	-0.036	0.000	0.000	0.000	0.000
341	A	364	THR	0	-0.061	-0.048	43.321	0.002	0.002	0.000	0.000	0.000	0.000
342	A	365	ARG	1	0.972	0.973	38.931	0.035	0.035	0.000	0.000	0.000	0.000
343	A	366	THR	0	0.010	0.037	36.838	0.000	0.000	0.000	0.000	0.000	0.000
344	A	367	ILE	0	0.020	-0.005	37.417	0.000	0.000	0.000	0.000	0.000	0.000
345	A	368	VAL	0	0.024	0.039	30.816	-0.001	-0.001	0.000	0.000	0.000	0.000
346	A	369	ARG	1	0.969	0.972	34.288	0.052	0.052	0.000	0.000	0.000	0.000
347	A	370	PHE	0	0.059	0.046	27.521	0.000	0.000	0.000	0.000	0.000	0.000
348	A	371	ASN	0	-0.064	-0.049	32.760	-0.002	-0.002	0.000	0.000	0.000	0.000
349	A	372	ARG	1	0.886	0.930	32.896	0.080	0.080	0.000	0.000	0.000	0.000
350	A	373	PRO	0	-0.010	-0.008	31.041	-0.002	-0.002	0.000	0.000	0.000	0.000
351	A	374	PHE	0	-0.017	0.013	26.581	0.001	0.001	0.000	0.000	0.000	0.000
352	A	375	LEU	0	0.015	0.007	21.899	-0.003	-0.003	0.000	0.000	0.000	0.000
353	A	376	MET	0	0.003	0.008	21.748	0.011	0.011	0.000	0.000	0.000	0.000
354	A	377	ILE	0	-0.009	-0.006	15.593	-0.018	-0.018	0.000	0.000	0.000	0.000
355	A	378	ILE	0	-0.006	0.013	16.896	0.016	0.016	0.000	0.000	0.000	0.000
356	A	379	VAL	0	0.023	-0.002	12.601	-0.038	-0.038	0.000	0.000	0.000	0.000
357	A	380	PRO	0	-0.006	0.012	10.382	0.022	0.022	0.000	0.000	0.000	0.000
358	A	381	THR	0	-0.017	-0.028	12.544	-0.006	-0.006	0.000	0.000	0.000	0.000
359	A	382	ASP	-1	-0.826	-0.886	11.662	-0.046	-0.046	0.000	0.000	0.000	0.000
360	A	383	THR	0	-0.050	-0.045	6.205	0.048	0.048	0.000	0.000	0.000	0.000
361	A	384	GLN	0	0.008	0.021	6.417	-0.027	-0.027	0.000	0.000	0.000	0.000
362	A	385	ASN	0	0.024	-0.002	6.350	-0.171	-0.171	0.000	0.000	0.000	0.000
363	A	386	ILE	0	0.017	0.001	8.627	0.073	0.073	0.000	0.000	0.000	0.000
364	A	387	PHE	0	0.015	0.006	11.604	-0.048	-0.048	0.000	0.000	0.000	0.000
365	A	388	PHE	0	-0.005	-0.020	14.700	0.006	0.006	0.000	0.000	0.000	0.000
366	A	389	MET	0	0.016	0.026	15.964	0.000	0.000	0.000	0.000	0.000	0.000
367	A	390	SER	0	-0.035	-0.027	18.992	0.014	0.014	0.000	0.000	0.000	0.000
368	A	391	LYS	1	0.898	0.954	22.704	0.138	0.138	0.000	0.000	0.000	0.000
369	A	392	VAL	0	-0.013	-0.003	25.503	0.005	0.005	0.000	0.000	0.000	0.000
370	A	393	THR	0	0.033	0.010	28.932	0.004	0.004	0.000	0.000	0.000	0.000
371	A	394	ASN	0	-0.023	-0.044	31.860	0.008	0.008	0.000	0.000	0.000	0.000
372	A	395	PRO	0	0.077	0.047	33.120	-0.001	-0.001	0.000	0.000	0.000	0.000
373	A	396	LYS	1	0.843	0.926	34.110	0.055	0.055	0.000	0.000	0.000	0.000
374	A	397	GLN	0	0.006	0.025	32.827	-0.003	-0.003	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:26:LEU)