FMO DATABASE

FMODB ID: 3966L

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

Total energy (hartree)

FMO2-HF: Electronic energy	-6281909.742781
FMO2-HF: Nuclear repulsion	6133444.463168
FMO2-HF: Total energy	-148465.279613
FMO2-MP2: Total energy	-148898.381656

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.
-2.729	2.588	1.63	-2.669	-4.279	-0.004

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 : 0.081 / q_NPA : 0.043

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	0.025	0.005	3.176	-3.559	-0.281	0.082	-1.469	-1.891	0.003
4	A	29	ALA	0	0.056	0.040	3.314	0.566	1.295	0.028	-0.244	-0.513	0.000
5	A	30	ASN	0	0.008	0.001	4.972	0.719	0.858	-0.001	-0.016	-0.122	0.000
6	A	31	VAL	0	0.005	0.010	7.127	0.490	0.490	0.000	0.000	0.000	0.000
7	A	32	ASP	-1	-0.812	-0.889	8.032	-0.661	-0.661	0.000	0.000	0.000	0.000
8	A	33	PHE	0	0.014	0.015	8.818	0.311	0.311	0.000	0.000	0.000	0.000
9	A	34	ALA	0	-0.019	-0.008	10.499	0.198	0.198	0.000	0.000	0.000	0.000
10	A	35	PHE	0	0.036	0.008	12.780	0.121	0.121	0.000	0.000	0.000	0.000
11	A	36	SER	0	-0.043	-0.030	12.706	0.111	0.111	0.000	0.000	0.000	0.000
12	A	37	LEU	0	-0.008	-0.007	14.546	0.080	0.080	0.000	0.000	0.000	0.000
13	A	38	TYR	0	-0.045	-0.063	16.326	0.056	0.056	0.000	0.000	0.000	0.000
14	A	39	LYS	1	0.985	0.998	18.363	0.347	0.347	0.000	0.000	0.000	0.000
15	A	40	GLN	0	0.006	0.002	18.914	0.046	0.046	0.000	0.000	0.000	0.000
16	A	41	LEU	0	-0.048	-0.026	19.506	0.033	0.033	0.000	0.000	0.000	0.000
17	A	42	VAL	0	-0.029	-0.010	22.445	0.024	0.024	0.000	0.000	0.000	0.000
18	A	43	LEU	0	-0.017	-0.010	22.964	0.019	0.019	0.000	0.000	0.000	0.000
19	A	44	LYS	1	0.802	0.905	25.151	0.152	0.152	0.000	0.000	0.000	0.000
20	A	45	ALA	0	-0.100	-0.060	27.064	0.015	0.015	0.000	0.000	0.000	0.000
21	A	46	PRO	0	0.069	0.055	28.292	-0.005	-0.005	0.000	0.000	0.000	0.000
22	A	47	ASP	-1	-0.883	-0.947	29.470	-0.110	-0.110	0.000	0.000	0.000	0.000
23	A	48	LYS	1	0.881	0.954	29.726	0.109	0.109	0.000	0.000	0.000	0.000
24	A	49	ASN	0	0.013	0.006	28.752	-0.009	-0.009	0.000	0.000	0.000	0.000
25	A	50	VAL	0	-0.002	0.002	22.432	0.000	0.000	0.000	0.000	0.000	0.000
26	A	51	ILE	0	-0.002	0.008	21.825	0.002	0.002	0.000	0.000	0.000	0.000
27	A	52	PHE	0	0.010	0.002	15.947	0.011	0.011	0.000	0.000	0.000	0.000
28	A	53	SER	0	0.022	-0.003	16.525	-0.008	-0.008	0.000	0.000	0.000	0.000
29	A	54	PRO	0	0.028	0.010	12.352	0.010	0.010	0.000	0.000	0.000	0.000
30	A	55	PRO	0	0.065	0.052	10.924	-0.053	-0.053	0.000	0.000	0.000	0.000
31	A	56	SER	0	-0.015	-0.001	12.030	0.039	0.039	0.000	0.000	0.000	0.000
32	A	57	ILE	0	-0.008	-0.009	14.271	0.024	0.024	0.000	0.000	0.000	0.000
33	A	58	SER	0	-0.015	-0.028	8.866	-0.060	-0.060	0.000	0.000	0.000	0.000
34	A	59	THR	0	0.018	-0.006	10.923	0.044	0.044	0.000	0.000	0.000	0.000
35	A	60	ALA	0	-0.023	-0.009	12.125	0.068	0.068	0.000	0.000	0.000	0.000
36	A	61	LEU	0	-0.021	-0.008	12.329	0.045	0.045	0.000	0.000	0.000	0.000
37	A	62	ALA	0	0.033	0.025	9.699	0.045	0.045	0.000	0.000	0.000	0.000
38	A	63	PHE	0	-0.007	0.004	11.599	0.078	0.078	0.000	0.000	0.000	0.000
39	A	64	LEU	0	-0.031	-0.020	14.888	0.026	0.026	0.000	0.000	0.000	0.000
40	A	65	SER	0	-0.068	-0.055	12.540	0.036	0.036	0.000	0.000	0.000	0.000
41	A	66	LEU	0	0.047	0.021	14.879	0.027	0.027	0.000	0.000	0.000	0.000
42	A	67	GLY	0	-0.002	0.001	16.106	0.013	0.013	0.000	0.000	0.000	0.000
43	A	68	ALA	0	-0.062	-0.030	17.224	-0.013	-0.013	0.000	0.000	0.000	0.000
44	A	69	HIS	0	-0.020	-0.011	18.203	0.036	0.036	0.000	0.000	0.000	0.000
45	A	70	ASN	0	-0.023	-0.030	19.660	-0.011	-0.011	0.000	0.000	0.000	0.000
46	A	71	THR	0	0.011	-0.009	18.210	0.011	0.011	0.000	0.000	0.000	0.000
47	A	72	THR	0	-0.010	-0.034	17.855	-0.018	-0.018	0.000	0.000	0.000	0.000
48	A	73	LEU	0	-0.030	0.003	13.837	-0.035	-0.035	0.000	0.000	0.000	0.000
49	A	74	THR	0	-0.034	-0.033	13.876	-0.008	-0.008	0.000	0.000	0.000	0.000
50	A	75	GLU	-1	-0.838	-0.921	13.482	-0.124	-0.124	0.000	0.000	0.000	0.000
51	A	76	ILE	0	-0.007	0.003	12.235	-0.065	-0.065	0.000	0.000	0.000	0.000
52	A	77	LEU	0	0.019	0.010	9.021	-0.107	-0.107	0.000	0.000	0.000	0.000
53	A	78	LYS	1	0.956	0.975	8.659	-0.044	-0.044	0.000	0.000	0.000	0.000
54	A	79	GLY	0	0.019	0.017	10.744	-0.110	-0.110	0.000	0.000	0.000	0.000
55	A	80	LEU	0	-0.082	-0.047	7.549	-0.067	-0.067	0.000	0.000	0.000	0.000
56	A	81	LYS	1	0.777	0.874	6.759	0.295	0.295	0.000	0.000	0.000	0.000
57	A	82	PHE	0	0.029	0.019	2.089	-2.064	-1.322	1.524	-0.908	-1.358	-0.007
58	A	83	ASN	0	0.000	0.001	4.469	0.152	0.279	-0.001	-0.006	-0.120	0.000
59	A	84	LEU	0	0.010	-0.011	7.087	0.346	0.346	0.000	0.000	0.000	0.000
60	A	85	THR	0	-0.071	-0.023	9.404	0.048	0.048	0.000	0.000	0.000	0.000
61	A	86	GLU	-1	-0.916	-0.961	7.192	0.350	0.350	0.000	0.000	0.000	0.000
62	A	87	THR	0	-0.063	-0.028	4.689	-0.306	-0.196	-0.001	-0.009	-0.101	0.000
63	A	88	SER	0	0.001	-0.027	7.848	-0.412	-0.412	0.000	0.000	0.000	0.000
64	A	89	GLU	-1	-0.801	-0.910	8.561	0.532	0.532	0.000	0.000	0.000	0.000
65	A	90	ALA	0	-0.001	0.007	10.054	-0.004	-0.004	0.000	0.000	0.000	0.000
66	A	91	GLU	-1	-0.834	-0.898	7.108	0.938	0.938	0.000	0.000	0.000	0.000
67	A	92	ILE	0	-0.001	0.024	5.078	0.425	0.425	0.000	0.000	0.000	0.000
68	A	93	HIS	0	0.008	0.003	6.647	-0.259	-0.259	0.000	0.000	0.000	0.000
69	A	94	GLN	0	-0.063	-0.018	8.371	-0.125	-0.125	0.000	0.000	0.000	0.000
70	A	95	SER	0	-0.027	-0.026	4.249	0.248	0.440	-0.001	-0.017	-0.174	0.000
71	A	96	PHE	0	-0.005	-0.010	6.152	-0.389	-0.389	0.000	0.000	0.000	0.000
72	A	97	GLN	0	0.005	0.008	8.774	-0.027	-0.027	0.000	0.000	0.000	0.000
73	A	98	HIS	0	-0.033	-0.021	6.372	-0.073	-0.073	0.000	0.000	0.000	0.000
74	A	99	LEU	0	0.022	0.021	7.398	-0.075	-0.075	0.000	0.000	0.000	0.000
75	A	100	LEU	0	-0.006	0.001	8.908	-0.052	-0.052	0.000	0.000	0.000	0.000
76	A	101	ARG	1	0.848	0.921	11.923	-0.305	-0.305	0.000	0.000	0.000	0.000
77	A	102	THR	0	-0.061	-0.032	9.706	-0.020	-0.020	0.000	0.000	0.000	0.000
78	A	103	LEU	0	-0.019	-0.010	11.368	-0.030	-0.030	0.000	0.000	0.000	0.000
79	A	104	ASN	0	-0.061	-0.038	13.605	-0.027	-0.027	0.000	0.000	0.000	0.000
80	A	105	GLN	0	-0.009	-0.005	16.975	0.016	0.016	0.000	0.000	0.000	0.000
81	A	106	SER	0	0.002	-0.017	18.914	-0.015	-0.015	0.000	0.000	0.000	0.000
82	A	107	SER	0	-0.015	-0.035	22.423	0.004	0.004	0.000	0.000	0.000	0.000
83	A	108	ASP	-1	-0.860	-0.874	21.620	0.001	0.001	0.000	0.000	0.000	0.000
84	A	109	GLU	-1	-0.804	-0.877	23.380	-0.035	-0.035	0.000	0.000	0.000	0.000
85	A	110	LEU	0	-0.069	-0.031	17.814	-0.008	-0.008	0.000	0.000	0.000	0.000
86	A	111	GLN	0	-0.058	-0.038	21.510	0.009	0.009	0.000	0.000	0.000	0.000
87	A	112	LEU	0	-0.033	-0.011	14.598	-0.019	-0.019	0.000	0.000	0.000	0.000
88	A	113	SER	0	0.018	0.014	18.099	0.012	0.012	0.000	0.000	0.000	0.000
89	A	114	MET	0	-0.033	-0.001	13.736	-0.022	-0.022	0.000	0.000	0.000	0.000
90	A	115	GLY	0	0.039	0.043	17.623	0.024	0.024	0.000	0.000	0.000	0.000
91	A	116	ASN	0	-0.027	-0.019	15.500	-0.051	-0.051	0.000	0.000	0.000	0.000
92	A	117	ALA	0	0.011	0.020	19.815	0.014	0.014	0.000	0.000	0.000	0.000
93	A	118	MET	0	-0.015	-0.003	22.100	-0.010	-0.010	0.000	0.000	0.000	0.000
94	A	119	PHE	0	0.018	0.021	24.637	0.005	0.005	0.000	0.000	0.000	0.000
95	A	120	VAL	0	0.003	-0.017	27.161	-0.004	-0.004	0.000	0.000	0.000	0.000
96	A	121	LYS	1	0.913	0.960	29.693	0.004	0.004	0.000	0.000	0.000	0.000
97	A	122	GLU	-1	-0.916	-0.968	33.162	0.004	0.004	0.000	0.000	0.000	0.000
98	A	123	GLN	0	-0.070	-0.045	35.976	-0.002	-0.002	0.000	0.000	0.000	0.000
99	A	124	LEU	0	-0.016	0.013	29.849	0.000	0.000	0.000	0.000	0.000	0.000
100	A	125	SER	0	-0.008	-0.011	31.908	0.001	0.001	0.000	0.000	0.000	0.000
101	A	126	LEU	0	-0.013	-0.012	26.268	-0.003	-0.003	0.000	0.000	0.000	0.000
102	A	127	LEU	0	0.004	0.009	25.010	0.002	0.002	0.000	0.000	0.000	0.000
103	A	128	ASP	-1	-0.872	-0.933	25.829	0.073	0.073	0.000	0.000	0.000	0.000
104	A	129	ARG	1	0.796	0.856	20.883	-0.159	-0.159	0.000	0.000	0.000	0.000
105	A	130	PHE	0	0.060	0.040	19.482	0.009	0.009	0.000	0.000	0.000	0.000
106	A	131	THR	0	-0.031	-0.027	21.585	-0.002	-0.002	0.000	0.000	0.000	0.000
107	A	132	GLU	-1	-0.863	-0.899	22.374	0.152	0.152	0.000	0.000	0.000	0.000
108	A	133	ASP	-1	-0.742	-0.861	17.756	0.218	0.218	0.000	0.000	0.000	0.000
109	A	134	ALA	0	0.031	0.024	17.997	0.009	0.009	0.000	0.000	0.000	0.000
110	A	135	LYS	1	0.937	0.976	19.021	-0.079	-0.079	0.000	0.000	0.000	0.000
111	A	136	ARG	1	0.820	0.891	16.901	-0.255	-0.255	0.000	0.000	0.000	0.000
112	A	137	LEU	0	-0.051	-0.018	13.603	0.030	0.030	0.000	0.000	0.000	0.000
113	A	138	TYR	0	0.025	-0.028	11.331	-0.016	-0.016	0.000	0.000	0.000	0.000
114	A	139	GLY	0	0.001	0.018	15.974	-0.028	-0.028	0.000	0.000	0.000	0.000
115	A	140	SER	0	-0.059	-0.036	19.125	-0.019	-0.019	0.000	0.000	0.000	0.000
116	A	141	GLU	-1	-0.868	-0.913	21.203	0.010	0.010	0.000	0.000	0.000	0.000
117	A	142	ALA	0	-0.013	-0.020	24.601	-0.003	-0.003	0.000	0.000	0.000	0.000
118	A	143	PHE	0	-0.010	0.000	26.939	0.002	0.002	0.000	0.000	0.000	0.000
119	A	144	ALA	0	0.026	0.025	30.315	-0.003	-0.003	0.000	0.000	0.000	0.000
120	A	145	THR	0	-0.030	-0.029	31.660	-0.004	-0.004	0.000	0.000	0.000	0.000
121	A	146	ASP	-1	-0.721	-0.843	34.055	-0.011	-0.011	0.000	0.000	0.000	0.000
122	A	147	PHE	0	-0.069	-0.053	30.229	-0.004	-0.004	0.000	0.000	0.000	0.000
123	A	148	GLN	0	-0.066	-0.043	36.313	-0.002	-0.002	0.000	0.000	0.000	0.000
124	A	149	ASP	-1	-0.819	-0.909	40.057	-0.022	-0.022	0.000	0.000	0.000	0.000
125	A	150	SER	0	-0.032	-0.028	36.599	-0.003	-0.003	0.000	0.000	0.000	0.000
126	A	151	ALA	0	-0.061	-0.025	36.700	-0.004	-0.004	0.000	0.000	0.000	0.000
127	A	152	ALA	0	0.037	0.013	37.758	-0.003	-0.003	0.000	0.000	0.000	0.000
128	A	153	ALA	0	0.026	0.017	34.121	-0.002	-0.002	0.000	0.000	0.000	0.000
129	A	154	LYS	1	0.884	0.939	32.963	0.034	0.034	0.000	0.000	0.000	0.000
130	A	155	LYS	1	0.843	0.911	32.882	0.032	0.032	0.000	0.000	0.000	0.000
131	A	156	LEU	0	0.032	0.024	31.580	-0.003	-0.003	0.000	0.000	0.000	0.000
132	A	157	ILE	0	0.026	0.006	27.500	-0.002	-0.002	0.000	0.000	0.000	0.000
133	A	158	ASN	0	-0.067	-0.037	28.387	-0.014	-0.014	0.000	0.000	0.000	0.000
134	A	159	ASP	-1	-0.848	-0.895	29.521	-0.044	-0.044	0.000	0.000	0.000	0.000
135	A	160	TYR	0	-0.053	-0.040	24.433	-0.004	-0.004	0.000	0.000	0.000	0.000
136	A	161	VAL	0	-0.052	-0.022	23.322	-0.003	-0.003	0.000	0.000	0.000	0.000
137	A	162	LYS	1	0.908	0.957	26.066	0.067	0.067	0.000	0.000	0.000	0.000
138	A	163	ASN	0	-0.067	-0.048	22.741	-0.008	-0.008	0.000	0.000	0.000	0.000
139	A	164	GLY	0	0.027	0.017	20.060	0.010	0.010	0.000	0.000	0.000	0.000
140	A	165	THR	0	-0.050	-0.025	17.455	-0.019	-0.019	0.000	0.000	0.000	0.000
141	A	166	ARG	1	0.869	0.934	20.094	0.101	0.101	0.000	0.000	0.000	0.000
142	A	167	GLY	0	0.049	0.017	21.107	-0.015	-0.015	0.000	0.000	0.000	0.000
143	A	168	LYS	1	0.917	0.979	22.032	0.060	0.060	0.000	0.000	0.000	0.000
144	A	169	ILE	0	0.026	0.008	22.016	-0.006	-0.006	0.000	0.000	0.000	0.000
145	A	170	THR	0	-0.035	-0.025	26.142	0.001	0.001	0.000	0.000	0.000	0.000
146	A	171	ASP	-1	-0.770	-0.891	28.830	-0.005	-0.005	0.000	0.000	0.000	0.000
147	A	172	LEU	0	-0.075	-0.021	28.350	-0.006	-0.006	0.000	0.000	0.000	0.000
148	A	173	ILE	0	-0.018	-0.002	30.643	0.002	0.002	0.000	0.000	0.000	0.000
149	A	174	LYS	1	0.817	0.889	27.331	0.050	0.050	0.000	0.000	0.000	0.000
150	A	175	ASP	-1	-0.813	-0.888	32.894	-0.033	-0.033	0.000	0.000	0.000	0.000
151	A	176	LEU	0	-0.029	-0.004	35.358	0.002	0.002	0.000	0.000	0.000	0.000
152	A	177	ASP	-1	-0.885	-0.949	36.319	-0.022	-0.022	0.000	0.000	0.000	0.000
153	A	178	SER	0	-0.003	-0.004	32.785	0.002	0.002	0.000	0.000	0.000	0.000
154	A	179	GLN	0	-0.038	-0.037	33.869	0.000	0.000	0.000	0.000	0.000	0.000
155	A	180	THR	0	-0.118	-0.081	30.170	-0.008	-0.008	0.000	0.000	0.000	0.000
156	A	181	MET	0	-0.001	0.037	29.298	0.003	0.003	0.000	0.000	0.000	0.000
157	A	182	MET	0	0.038	0.019	24.826	0.005	0.005	0.000	0.000	0.000	0.000
158	A	183	VAL	0	-0.056	-0.024	24.866	-0.008	-0.008	0.000	0.000	0.000	0.000
159	A	184	LEU	0	0.028	0.043	19.337	0.006	0.006	0.000	0.000	0.000	0.000
160	A	185	VAL	0	-0.031	-0.030	21.256	-0.018	-0.018	0.000	0.000	0.000	0.000
161	A	186	ASN	0	0.057	0.013	15.882	-0.015	-0.015	0.000	0.000	0.000	0.000
162	A	187	TYR	0	0.028	0.015	19.207	-0.015	-0.015	0.000	0.000	0.000	0.000
163	A	188	ILE	0	0.005	-0.009	17.175	-0.001	-0.001	0.000	0.000	0.000	0.000
164	A	189	PHE	0	-0.023	-0.018	20.127	0.003	0.003	0.000	0.000	0.000	0.000
165	A	190	PHE	0	0.038	0.009	19.358	-0.006	-0.006	0.000	0.000	0.000	0.000
166	A	191	LYS	1	0.852	0.917	21.551	0.053	0.053	0.000	0.000	0.000	0.000
167	A	192	ALA	0	0.031	0.027	22.246	0.005	0.005	0.000	0.000	0.000	0.000
168	A	193	LYS	1	0.857	0.915	24.339	0.032	0.032	0.000	0.000	0.000	0.000
169	A	194	TRP	0	-0.024	-0.028	24.646	-0.007	-0.007	0.000	0.000	0.000	0.000
170	A	195	GLU	-1	-0.929	-0.967	24.530	-0.056	-0.056	0.000	0.000	0.000	0.000
171	A	196	MET	0	-0.044	-0.032	27.360	0.004	0.004	0.000	0.000	0.000	0.000
172	A	197	PRO	0	-0.025	-0.008	30.450	-0.004	-0.004	0.000	0.000	0.000	0.000
173	A	198	PHE	0	0.006	0.008	30.218	0.002	0.002	0.000	0.000	0.000	0.000
174	A	199	ASP	-1	-0.766	-0.872	34.934	-0.035	-0.035	0.000	0.000	0.000	0.000
175	A	200	PRO	0	0.012	-0.005	37.765	-0.001	-0.001	0.000	0.000	0.000	0.000
176	A	201	GLN	0	-0.049	-0.035	39.702	0.001	0.001	0.000	0.000	0.000	0.000
177	A	202	ASP	-1	-0.864	-0.918	39.848	-0.040	-0.040	0.000	0.000	0.000	0.000
178	A	203	THR	0	-0.042	-0.016	38.015	-0.003	-0.003	0.000	0.000	0.000	0.000
179	A	204	HIS	0	0.005	-0.016	40.110	0.001	0.001	0.000	0.000	0.000	0.000
180	A	205	GLN	0	-0.044	-0.027	41.273	-0.004	-0.004	0.000	0.000	0.000	0.000
181	A	206	SER	0	0.030	0.007	40.594	0.001	0.001	0.000	0.000	0.000	0.000
182	A	207	ARG	1	0.898	0.946	41.511	0.050	0.050	0.000	0.000	0.000	0.000
183	A	208	PHE	0	0.017	0.019	32.681	0.000	0.000	0.000	0.000	0.000	0.000
184	A	209	TYR	0	-0.035	-0.026	38.269	0.004	0.004	0.000	0.000	0.000	0.000
185	A	210	LEU	0	0.007	-0.002	36.862	-0.004	-0.004	0.000	0.000	0.000	0.000
186	A	211	SER	0	0.049	0.019	37.412	-0.002	-0.002	0.000	0.000	0.000	0.000
187	A	212	LYS	1	1.036	1.017	39.458	0.065	0.065	0.000	0.000	0.000	0.000
188	A	213	LYS	1	0.898	0.949	41.593	0.052	0.052	0.000	0.000	0.000	0.000
189	A	214	LYS	1	0.957	0.984	40.456	0.073	0.073	0.000	0.000	0.000	0.000
190	A	215	TRP	0	0.032	0.012	41.213	-0.003	-0.003	0.000	0.000	0.000	0.000
191	A	216	VAL	0	0.011	0.013	39.353	0.002	0.002	0.000	0.000	0.000	0.000
192	A	217	MET	0	0.023	0.022	41.400	-0.001	-0.001	0.000	0.000	0.000	0.000
193	A	218	VAL	0	-0.020	-0.014	36.196	-0.001	-0.001	0.000	0.000	0.000	0.000
194	A	219	PRO	0	0.004	0.012	37.372	0.002	0.002	0.000	0.000	0.000	0.000
195	A	220	MET	0	-0.025	-0.003	36.223	-0.005	-0.005	0.000	0.000	0.000	0.000
196	A	221	MET	0	0.035	0.040	31.358	0.005	0.005	0.000	0.000	0.000	0.000
197	A	222	SER	0	-0.058	-0.050	36.116	-0.002	-0.002	0.000	0.000	0.000	0.000
198	A	223	LEU	0	0.053	0.037	31.921	0.002	0.002	0.000	0.000	0.000	0.000
199	A	224	HIS	1	0.835	0.893	36.014	0.042	0.042	0.000	0.000	0.000	0.000
200	A	225	HIS	0	-0.028	-0.022	37.978	0.001	0.001	0.000	0.000	0.000	0.000
201	A	226	LEU	0	0.012	0.026	31.348	0.001	0.001	0.000	0.000	0.000	0.000
202	A	226	THR	0	0.002	-0.017	30.638	0.000	0.000	0.000	0.000	0.000	0.000
203	A	227	ILE	0	0.008	0.011	27.242	0.001	0.001	0.000	0.000	0.000	0.000
204	A	228	PRO	0	0.027	0.025	23.023	0.002	0.002	0.000	0.000	0.000	0.000
205	A	229	TYR	0	-0.019	-0.020	25.033	-0.005	-0.005	0.000	0.000	0.000	0.000
206	A	230	PHE	0	0.065	0.026	22.961	0.001	0.001	0.000	0.000	0.000	0.000
207	A	231	ARG	1	0.724	0.826	25.587	0.095	0.095	0.000	0.000	0.000	0.000
208	A	232	ASP	-1	-0.720	-0.841	23.064	-0.157	-0.157	0.000	0.000	0.000	0.000
209	A	233	GLU	-1	-0.799	-0.903	26.220	-0.090	-0.090	0.000	0.000	0.000	0.000
210	A	234	GLU	-1	-0.898	-0.908	23.996	-0.156	-0.156	0.000	0.000	0.000	0.000
211	A	235	LEU	0	-0.004	-0.014	22.143	-0.001	-0.001	0.000	0.000	0.000	0.000
212	A	236	SER	0	-0.068	-0.033	26.756	0.003	0.003	0.000	0.000	0.000	0.000
213	A	237	CYS	0	-0.052	-0.009	25.531	-0.002	-0.002	0.000	0.000	0.000	0.000
214	A	238	THR	0	-0.003	0.000	27.559	0.003	0.003	0.000	0.000	0.000	0.000
215	A	239	VAL	0	0.002	0.007	21.311	-0.007	-0.007	0.000	0.000	0.000	0.000
216	A	240	VAL	0	-0.011	-0.007	24.189	0.011	0.011	0.000	0.000	0.000	0.000
217	A	241	GLU	-1	-0.854	-0.910	18.444	-0.142	-0.142	0.000	0.000	0.000	0.000
218	A	242	LEU	0	-0.040	-0.014	22.716	0.012	0.012	0.000	0.000	0.000	0.000
219	A	243	LYS	1	0.883	0.933	19.239	0.086	0.086	0.000	0.000	0.000	0.000
220	A	244	TYR	0	-0.008	-0.008	20.740	-0.003	-0.003	0.000	0.000	0.000	0.000
221	A	245	THR	0	0.005	0.002	22.739	0.004	0.004	0.000	0.000	0.000	0.000
222	A	246	GLY	0	0.045	0.015	20.804	0.003	0.003	0.000	0.000	0.000	0.000
223	A	247	ASN	0	-0.051	-0.028	14.156	-0.014	-0.014	0.000	0.000	0.000	0.000
224	A	248	ALA	0	0.024	0.001	15.835	-0.015	-0.015	0.000	0.000	0.000	0.000
225	A	249	SER	0	-0.018	-0.018	17.598	0.017	0.017	0.000	0.000	0.000	0.000
226	A	250	ALA	0	0.009	0.015	18.312	-0.021	-0.021	0.000	0.000	0.000	0.000
227	A	251	LEU	0	0.020	0.016	16.422	0.013	0.013	0.000	0.000	0.000	0.000
228	A	252	PHE	0	0.004	-0.015	20.441	-0.009	-0.009	0.000	0.000	0.000	0.000
229	A	253	ILE	0	0.013	0.003	20.264	0.004	0.004	0.000	0.000	0.000	0.000
230	A	254	LEU	0	-0.048	-0.021	24.612	0.001	0.001	0.000	0.000	0.000	0.000
231	A	255	PRO	0	0.067	0.019	26.947	0.006	0.006	0.000	0.000	0.000	0.000
232	A	256	ASP	-1	-0.800	-0.873	29.274	-0.088	-0.088	0.000	0.000	0.000	0.000
233	A	257	GLN	0	-0.045	-0.047	32.938	-0.005	-0.005	0.000	0.000	0.000	0.000
234	A	258	ASP	-1	-0.966	-0.985	35.075	-0.082	-0.082	0.000	0.000	0.000	0.000
235	A	259	LYS	1	0.905	0.952	30.920	0.102	0.102	0.000	0.000	0.000	0.000
236	A	260	MET	0	-0.066	-0.011	27.597	-0.012	-0.012	0.000	0.000	0.000	0.000
237	A	261	GLU	-1	-0.904	-0.962	27.518	-0.132	-0.132	0.000	0.000	0.000	0.000
238	A	262	GLU	-1	-0.825	-0.898	26.940	-0.122	-0.122	0.000	0.000	0.000	0.000
239	A	263	VAL	0	0.022	0.017	23.524	-0.010	-0.010	0.000	0.000	0.000	0.000
240	A	264	GLU	-1	-0.781	-0.888	23.049	-0.204	-0.204	0.000	0.000	0.000	0.000
241	A	265	ALA	0	-0.041	-0.013	22.118	-0.024	-0.024	0.000	0.000	0.000	0.000
242	A	266	MET	0	-0.019	-0.006	20.840	-0.003	-0.003	0.000	0.000	0.000	0.000
243	A	267	LEU	0	-0.042	0.004	18.695	-0.014	-0.014	0.000	0.000	0.000	0.000
244	A	268	LEU	0	0.013	0.008	15.311	-0.029	-0.029	0.000	0.000	0.000	0.000
245	A	269	PRO	0	0.017	-0.002	10.221	0.027	0.027	0.000	0.000	0.000	0.000
246	A	270	GLU	-1	-0.868	-0.939	12.162	-0.476	-0.476	0.000	0.000	0.000	0.000
247	A	271	THR	0	-0.018	-0.006	14.382	0.041	0.041	0.000	0.000	0.000	0.000
248	A	272	LEU	0	-0.005	0.003	12.041	0.028	0.028	0.000	0.000	0.000	0.000
249	A	273	LYS	1	0.770	0.858	11.065	0.237	0.237	0.000	0.000	0.000	0.000
250	A	274	ARG	1	0.805	0.869	13.967	0.204	0.204	0.000	0.000	0.000	0.000
251	A	275	TRP	0	-0.049	-0.036	17.681	0.015	0.015	0.000	0.000	0.000	0.000
252	A	276	ARG	1	0.856	0.911	11.722	0.243	0.243	0.000	0.000	0.000	0.000
253	A	277	ASP	-1	-0.823	-0.894	15.085	-0.169	-0.169	0.000	0.000	0.000	0.000
254	A	278	SER	0	-0.043	-0.026	17.777	0.019	0.019	0.000	0.000	0.000	0.000
255	A	278	LEU	0	-0.084	-0.025	19.499	0.007	0.007	0.000	0.000	0.000	0.000
256	A	279	GLU	-1	-0.903	-0.945	22.458	-0.064	-0.064	0.000	0.000	0.000	0.000
257	A	280	PHE	0	-0.031	-0.025	24.245	-0.002	-0.002	0.000	0.000	0.000	0.000
258	A	281	ARG	1	0.917	0.962	27.826	0.071	0.071	0.000	0.000	0.000	0.000
259	A	282	GLU	-1	-0.822	-0.887	30.879	-0.044	-0.044	0.000	0.000	0.000	0.000
260	A	283	ILE	0	-0.066	-0.033	31.415	-0.003	-0.003	0.000	0.000	0.000	0.000
261	A	284	GLY	0	-0.007	0.005	34.905	0.003	0.003	0.000	0.000	0.000	0.000
262	A	285	GLU	-1	-0.832	-0.907	37.582	-0.046	-0.046	0.000	0.000	0.000	0.000
263	A	286	LEU	0	0.002	0.001	30.089	-0.004	-0.004	0.000	0.000	0.000	0.000
264	A	287	TYR	0	-0.055	-0.053	34.581	0.001	0.001	0.000	0.000	0.000	0.000
265	A	288	LEU	0	0.048	0.008	28.699	-0.005	-0.005	0.000	0.000	0.000	0.000
266	A	289	PRO	0	-0.051	-0.021	31.816	0.005	0.005	0.000	0.000	0.000	0.000
267	A	290	LYS	1	0.879	0.923	32.127	0.054	0.054	0.000	0.000	0.000	0.000
268	A	291	PHE	0	-0.081	-0.054	26.785	0.002	0.002	0.000	0.000	0.000	0.000
269	A	292	SER	0	0.002	-0.020	30.811	-0.002	-0.002	0.000	0.000	0.000	0.000
270	A	293	ILE	0	-0.053	-0.018	26.344	0.001	0.001	0.000	0.000	0.000	0.000
271	A	294	SER	0	-0.014	-0.005	27.498	-0.001	-0.001	0.000	0.000	0.000	0.000
272	A	295	ARG	1	0.805	0.906	25.072	0.139	0.139	0.000	0.000	0.000	0.000
273	A	296	ASP	-1	-0.795	-0.870	25.996	-0.103	-0.103	0.000	0.000	0.000	0.000
274	A	297	TYR	0	0.020	0.004	22.807	0.005	0.005	0.000	0.000	0.000	0.000
275	A	298	ASN	0	0.015	0.002	23.911	-0.006	-0.006	0.000	0.000	0.000	0.000
276	A	299	LEU	0	0.040	0.007	18.383	-0.009	-0.009	0.000	0.000	0.000	0.000
277	A	300	ASN	0	0.012	0.004	21.174	-0.017	-0.017	0.000	0.000	0.000	0.000
278	A	301	ASP	-1	-0.785	-0.882	22.572	-0.138	-0.138	0.000	0.000	0.000	0.000
279	A	302	ILE	0	-0.019	-0.011	18.766	-0.005	-0.005	0.000	0.000	0.000	0.000
280	A	303	LEU	0	0.005	-0.008	16.170	-0.024	-0.024	0.000	0.000	0.000	0.000
281	A	304	LEU	0	0.044	0.040	18.386	-0.011	-0.011	0.000	0.000	0.000	0.000
282	A	305	GLN	0	-0.072	-0.038	20.504	-0.005	-0.005	0.000	0.000	0.000	0.000
283	A	306	LEU	0	-0.046	-0.027	14.820	-0.027	-0.027	0.000	0.000	0.000	0.000
284	A	307	GLY	0	-0.028	0.000	15.502	-0.034	-0.034	0.000	0.000	0.000	0.000
285	A	308	ILE	0	-0.052	-0.020	13.869	0.016	0.016	0.000	0.000	0.000	0.000
286	A	309	GLU	-1	-0.938	-0.982	18.087	-0.089	-0.089	0.000	0.000	0.000	0.000
287	A	310	GLU	-1	-0.737	-0.820	21.386	-0.002	-0.002	0.000	0.000	0.000	0.000
288	A	311	ALA	0	0.052	0.025	19.600	0.010	0.010	0.000	0.000	0.000	0.000
289	A	312	PHE	0	-0.016	-0.007	20.281	0.007	0.007	0.000	0.000	0.000	0.000
290	A	313	THR	0	-0.036	-0.015	24.542	0.008	0.008	0.000	0.000	0.000	0.000
291	A	314	SER	0	-0.037	-0.047	27.234	0.003	0.003	0.000	0.000	0.000	0.000
292	A	315	LYS	1	0.851	0.902	27.011	0.032	0.032	0.000	0.000	0.000	0.000
293	A	316	ALA	0	-0.012	0.031	23.760	0.004	0.004	0.000	0.000	0.000	0.000
294	A	317	ASP	-1	-0.804	-0.873	22.224	0.048	0.048	0.000	0.000	0.000	0.000
295	A	318	LEU	0	0.009	-0.007	20.685	0.004	0.004	0.000	0.000	0.000	0.000
296	A	319	SER	0	-0.038	-0.048	22.934	0.006	0.006	0.000	0.000	0.000	0.000
297	A	320	GLY	0	0.032	0.026	21.923	0.004	0.004	0.000	0.000	0.000	0.000
298	A	321	ILE	0	-0.023	-0.005	22.095	0.004	0.004	0.000	0.000	0.000	0.000
299	A	322	THR	0	-0.001	-0.022	24.288	0.003	0.003	0.000	0.000	0.000	0.000
300	A	323	GLY	0	0.018	0.032	26.960	0.000	0.000	0.000	0.000	0.000	0.000
301	A	324	ALA	0	-0.029	-0.016	28.560	0.000	0.000	0.000	0.000	0.000	0.000
302	A	325	ARG	1	0.982	0.995	27.495	-0.020	-0.020	0.000	0.000	0.000	0.000
303	A	326	ASN	0	-0.024	-0.025	28.498	-0.003	-0.003	0.000	0.000	0.000	0.000
304	A	327	LEU	0	0.007	0.005	26.410	-0.002	-0.002	0.000	0.000	0.000	0.000
305	A	328	ALA	0	0.024	0.012	25.196	0.001	0.001	0.000	0.000	0.000	0.000
306	A	329	VAL	0	0.034	0.029	20.647	0.000	0.000	0.000	0.000	0.000	0.000
307	A	330	SER	0	-0.050	-0.035	24.078	0.001	0.001	0.000	0.000	0.000	0.000
308	A	331	GLN	0	-0.026	-0.016	25.342	0.002	0.002	0.000	0.000	0.000	0.000
309	A	332	VAL	0	0.031	0.031	18.900	0.006	0.006	0.000	0.000	0.000	0.000
310	A	333	VAL	0	-0.028	-0.017	22.291	-0.004	-0.004	0.000	0.000	0.000	0.000
311	A	334	HIS	0	0.022	-0.003	18.684	-0.011	-0.011	0.000	0.000	0.000	0.000
312	A	335	LYS	1	0.866	0.927	21.720	0.107	0.107	0.000	0.000	0.000	0.000
313	A	336	ALA	0	0.006	0.010	21.874	-0.005	-0.005	0.000	0.000	0.000	0.000
314	A	337	VAL	0	0.003	-0.014	23.924	0.007	0.007	0.000	0.000	0.000	0.000
315	A	338	LEU	0	-0.029	-0.005	23.176	-0.005	-0.005	0.000	0.000	0.000	0.000
316	A	339	ASP	-1	-0.809	-0.883	26.434	-0.073	-0.073	0.000	0.000	0.000	0.000
317	A	340	VAL	0	0.013	0.000	26.468	-0.003	-0.003	0.000	0.000	0.000	0.000
318	A	341	PHE	0	-0.004	-0.022	29.128	0.004	0.004	0.000	0.000	0.000	0.000
319	A	342	GLU	-1	-0.679	-0.814	31.082	-0.059	-0.059	0.000	0.000	0.000	0.000
320	A	343	GLU	-1	-0.869	-0.943	32.239	-0.049	-0.049	0.000	0.000	0.000	0.000
321	A	344	GLY	0	-0.006	-0.012	28.135	0.002	0.002	0.000	0.000	0.000	0.000
322	A	345	THR	0	-0.023	-0.001	23.914	-0.002	-0.002	0.000	0.000	0.000	0.000
323	A	346	GLU	-1	-0.828	-0.911	25.327	-0.057	-0.057	0.000	0.000	0.000	0.000
324	A	347	ALA	0	0.002	0.022	22.655	-0.006	-0.006	0.000	0.000	0.000	0.000
325	A	348	SER	0	-0.045	-0.039	24.792	0.006	0.006	0.000	0.000	0.000	0.000
326	A	349	ALA	0	0.024	0.020	28.537	-0.005	-0.005	0.000	0.000	0.000	0.000
327	A	350	ALA	0	0.019	0.020	32.096	0.004	0.004	0.000	0.000	0.000	0.000
328	A	351	THR	0	-0.045	-0.027	34.483	0.003	0.003	0.000	0.000	0.000	0.000
329	A	352	ALA	0	0.005	0.005	37.689	0.001	0.001	0.000	0.000	0.000	0.000
330	A	353	VAL	0	-0.003	0.001	39.773	0.000	0.000	0.000	0.000	0.000	0.000
331	A	354	LYS	1	0.777	0.903	42.198	0.041	0.041	0.000	0.000	0.000	0.000
332	A	355	ILE	0	0.035	0.018	42.806	0.002	0.002	0.000	0.000	0.000	0.000
333	A	356	THR	0	0.016	-0.024	44.405	-0.003	-0.003	0.000	0.000	0.000	0.000
334	A	357	LEU	0	-0.040	-0.007	46.931	0.001	0.001	0.000	0.000	0.000	0.000
335	A	358	LEU	0	0.002	0.009	48.003	0.001	0.001	0.000	0.000	0.000	0.000
336	A	359	SER	0	-0.010	0.013	45.221	-0.001	-0.001	0.000	0.000	0.000	0.000
337	A	360	ALA	0	0.012	0.012	46.387	-0.001	-0.001	0.000	0.000	0.000	0.000
338	A	361	LEU	0	0.002	0.009	44.228	-0.001	-0.001	0.000	0.000	0.000	0.000
339	A	362	VAL	0	-0.002	0.001	43.420	0.002	0.002	0.000	0.000	0.000	0.000
340	A	363	GLU	-1	-0.931	-0.958	43.967	-0.044	-0.044	0.000	0.000	0.000	0.000
341	A	364	THR	0	-0.030	-0.034	43.521	0.003	0.003	0.000	0.000	0.000	0.000
342	A	365	ARG	1	0.797	0.873	38.842	0.041	0.041	0.000	0.000	0.000	0.000
343	A	366	THR	0	0.028	0.016	37.242	-0.001	-0.001	0.000	0.000	0.000	0.000
344	A	367	ILE	0	0.008	0.008	37.636	0.000	0.000	0.000	0.000	0.000	0.000
345	A	368	VAL	0	0.018	0.027	31.038	-0.002	-0.002	0.000	0.000	0.000	0.000
346	A	369	ARG	1	0.928	0.963	34.457	0.062	0.062	0.000	0.000	0.000	0.000
347	A	370	PHE	0	0.069	0.049	27.516	-0.001	-0.001	0.000	0.000	0.000	0.000
348	A	371	ASN	0	-0.024	-0.029	32.942	-0.001	-0.001	0.000	0.000	0.000	0.000
349	A	372	ARG	1	0.814	0.910	31.795	0.100	0.100	0.000	0.000	0.000	0.000
350	A	373	PRO	0	-0.004	-0.008	31.336	-0.003	-0.003	0.000	0.000	0.000	0.000
351	A	374	PHE	0	-0.025	-0.001	26.730	0.001	0.001	0.000	0.000	0.000	0.000
352	A	375	LEU	0	0.031	0.016	22.577	-0.003	-0.003	0.000	0.000	0.000	0.000
353	A	376	MET	0	-0.027	-0.006	22.042	0.013	0.013	0.000	0.000	0.000	0.000
354	A	377	ILE	0	0.005	0.001	15.925	-0.021	-0.021	0.000	0.000	0.000	0.000
355	A	378	ILE	0	-0.007	0.009	17.511	0.019	0.019	0.000	0.000	0.000	0.000
356	A	379	VAL	0	0.026	0.004	13.188	-0.048	-0.048	0.000	0.000	0.000	0.000
357	A	380	PRO	0	0.026	0.023	10.750	0.031	0.031	0.000	0.000	0.000	0.000
358	A	381	THR	0	-0.030	-0.031	13.370	-0.022	-0.022	0.000	0.000	0.000	0.000
359	A	382	ASP	-1	-0.835	-0.873	12.477	-0.064	-0.064	0.000	0.000	0.000	0.000
360	A	383	THR	0	-0.032	-0.035	6.766	0.053	0.053	0.000	0.000	0.000	0.000
361	A	384	GLN	0	0.013	0.030	7.159	0.020	0.020	0.000	0.000	0.000	0.000
362	A	385	ASN	0	-0.003	-0.016	6.204	-0.208	-0.208	0.000	0.000	0.000	0.000
363	A	386	ILE	0	-0.003	-0.007	8.702	0.102	0.102	0.000	0.000	0.000	0.000
364	A	387	PHE	0	0.024	0.014	11.614	-0.043	-0.043	0.000	0.000	0.000	0.000
365	A	388	PHE	0	0.007	-0.006	14.668	0.003	0.003	0.000	0.000	0.000	0.000
366	A	389	MET	0	-0.010	0.017	17.186	-0.020	-0.020	0.000	0.000	0.000	0.000
367	A	390	SER	0	-0.031	-0.040	19.044	0.020	0.020	0.000	0.000	0.000	0.000
368	A	391	LYS	1	0.850	0.936	22.737	0.163	0.163	0.000	0.000	0.000	0.000
369	A	392	VAL	0	0.005	0.008	25.616	0.007	0.007	0.000	0.000	0.000	0.000
370	A	393	THR	0	0.009	-0.016	29.032	0.004	0.004	0.000	0.000	0.000	0.000
371	A	394	ASN	0	-0.047	-0.053	31.961	0.010	0.010	0.000	0.000	0.000	0.000
372	A	395	PRO	0	0.085	0.053	32.859	0.000	0.000	0.000	0.000	0.000	0.000
373	A	396	LYS	1	0.870	0.931	34.046	0.066	0.066	0.000	0.000	0.000	0.000
374	A	397	GLN	0	-0.030	0.007	32.634	-0.004	-0.004	0.000	0.000	0.000	0.000

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