FMO DATABASE

FMODB ID: JL119

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

Total energy (hartree)

FMO2-HF: Electronic energy	-6247305.07274
FMO2-HF: Nuclear repulsion	6098840.833319
FMO2-HF: Total energy	-148464.239421
FMO2-MP2: Total energy	-148897.138072

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.
-3.537	3.112	0.504	-2.906	-4.248	0.002

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 : 0.093 / q_NPA : 0.044

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	0.008	-0.003	2.686	-4.738	-0.265	0.174	-2.138	-2.509	0.005
4	A	29	ALA	0	0.030	0.027	3.063	0.188	1.135	0.098	-0.342	-0.703	0.000
5	A	30	ASN	0	0.004	-0.007	4.596	0.740	0.905	-0.001	-0.026	-0.138	0.000
6	A	31	VAL	0	0.010	0.011	6.834	0.484	0.484	0.000	0.000	0.000	0.000
7	A	32	ASP	-1	-0.845	-0.897	7.762	-0.570	-0.570	0.000	0.000	0.000	0.000
8	A	33	PHE	0	0.010	-0.006	8.549	0.307	0.307	0.000	0.000	0.000	0.000
9	A	34	ALA	0	-0.020	-0.007	10.309	0.186	0.186	0.000	0.000	0.000	0.000
10	A	35	PHE	0	0.052	0.014	12.598	0.109	0.109	0.000	0.000	0.000	0.000
11	A	36	SER	0	-0.043	-0.019	12.735	0.099	0.099	0.000	0.000	0.000	0.000
12	A	37	LEU	0	-0.006	0.003	14.674	0.071	0.071	0.000	0.000	0.000	0.000
13	A	38	TYR	0	-0.033	-0.059	16.465	0.049	0.049	0.000	0.000	0.000	0.000
14	A	39	LYS	1	0.989	0.994	18.423	0.294	0.294	0.000	0.000	0.000	0.000
15	A	40	GLN	0	0.032	0.017	19.209	0.043	0.043	0.000	0.000	0.000	0.000
16	A	41	LEU	0	-0.055	-0.025	19.933	0.028	0.028	0.000	0.000	0.000	0.000
17	A	42	VAL	0	-0.016	-0.010	22.816	0.020	0.020	0.000	0.000	0.000	0.000
18	A	43	LEU	0	-0.013	0.006	23.333	0.015	0.015	0.000	0.000	0.000	0.000
19	A	44	LYS	1	0.802	0.914	25.509	0.130	0.130	0.000	0.000	0.000	0.000
20	A	45	ALA	0	-0.087	-0.059	27.184	0.014	0.014	0.000	0.000	0.000	0.000
21	A	46	PRO	0	0.057	0.046	28.125	-0.007	-0.007	0.000	0.000	0.000	0.000
22	A	47	ASP	-1	-0.902	-0.945	29.922	-0.093	-0.093	0.000	0.000	0.000	0.000
23	A	48	LYS	1	0.857	0.919	30.008	0.097	0.097	0.000	0.000	0.000	0.000
24	A	49	ASN	0	0.004	0.001	28.693	-0.008	-0.008	0.000	0.000	0.000	0.000
25	A	50	VAL	0	-0.006	0.002	22.344	-0.001	-0.001	0.000	0.000	0.000	0.000
26	A	51	ILE	0	-0.006	0.001	22.066	0.003	0.003	0.000	0.000	0.000	0.000
27	A	52	PHE	0	0.003	0.002	15.769	0.010	0.010	0.000	0.000	0.000	0.000
28	A	53	SER	0	0.047	0.015	17.081	-0.015	-0.015	0.000	0.000	0.000	0.000
29	A	54	PRO	0	0.039	0.010	12.418	0.009	0.009	0.000	0.000	0.000	0.000
30	A	55	PRO	0	0.057	0.040	11.333	-0.045	-0.045	0.000	0.000	0.000	0.000
31	A	56	SER	0	-0.032	-0.011	12.376	0.032	0.032	0.000	0.000	0.000	0.000
32	A	57	ILE	0	-0.017	-0.021	14.527	0.025	0.025	0.000	0.000	0.000	0.000
33	A	58	SER	0	-0.030	-0.030	9.190	-0.049	-0.049	0.000	0.000	0.000	0.000
34	A	59	THR	0	0.026	0.002	11.242	0.017	0.017	0.000	0.000	0.000	0.000
35	A	60	ALA	0	-0.010	0.004	12.420	0.063	0.063	0.000	0.000	0.000	0.000
36	A	61	LEU	0	-0.017	-0.006	12.842	0.043	0.043	0.000	0.000	0.000	0.000
37	A	62	ALA	0	0.040	0.027	10.223	0.042	0.042	0.000	0.000	0.000	0.000
38	A	63	PHE	0	-0.016	-0.001	12.270	0.069	0.069	0.000	0.000	0.000	0.000
39	A	64	LEU	0	-0.021	-0.017	15.451	0.029	0.029	0.000	0.000	0.000	0.000
40	A	65	SER	0	-0.093	-0.061	13.180	0.029	0.029	0.000	0.000	0.000	0.000
41	A	66	LEU	0	0.046	0.026	15.557	0.029	0.029	0.000	0.000	0.000	0.000
42	A	67	GLY	0	-0.008	0.004	16.750	0.018	0.018	0.000	0.000	0.000	0.000
43	A	68	ALA	0	-0.061	-0.026	17.393	-0.011	-0.011	0.000	0.000	0.000	0.000
44	A	69	HIS	0	-0.003	-0.008	18.831	0.030	0.030	0.000	0.000	0.000	0.000
45	A	70	ASN	0	-0.020	-0.027	19.829	-0.005	-0.005	0.000	0.000	0.000	0.000
46	A	71	THR	0	0.022	0.013	18.462	0.008	0.008	0.000	0.000	0.000	0.000
47	A	72	THR	0	0.019	-0.010	18.533	-0.016	-0.016	0.000	0.000	0.000	0.000
48	A	73	LEU	0	-0.030	-0.001	14.156	-0.031	-0.031	0.000	0.000	0.000	0.000
49	A	74	THR	0	-0.046	-0.040	14.220	-0.005	-0.005	0.000	0.000	0.000	0.000
50	A	75	GLU	-1	-0.831	-0.916	13.767	-0.100	-0.100	0.000	0.000	0.000	0.000
51	A	76	ILE	0	-0.015	0.004	12.532	-0.055	-0.055	0.000	0.000	0.000	0.000
52	A	77	LEU	0	0.023	0.012	9.425	-0.096	-0.096	0.000	0.000	0.000	0.000
53	A	78	LYS	1	0.963	0.978	8.860	-0.053	-0.053	0.000	0.000	0.000	0.000
54	A	79	GLY	0	0.018	0.024	10.871	-0.093	-0.093	0.000	0.000	0.000	0.000
55	A	80	LEU	0	-0.082	-0.054	7.913	-0.056	-0.056	0.000	0.000	0.000	0.000
56	A	81	LYS	1	0.770	0.874	7.307	0.291	0.291	0.000	0.000	0.000	0.000
57	A	82	PHE	0	0.020	0.022	2.569	-1.712	-0.876	0.235	-0.392	-0.679	-0.003
58	A	83	ASN	0	0.006	0.002	5.055	0.364	0.456	-0.001	-0.002	-0.090	0.000
59	A	84	LEU	0	0.044	-0.001	7.532	0.366	0.366	0.000	0.000	0.000	0.000
60	A	85	THR	0	-0.088	-0.029	9.967	0.027	0.027	0.000	0.000	0.000	0.000
61	A	86	GLU	-1	-0.926	-0.969	7.115	0.459	0.459	0.000	0.000	0.000	0.000
62	A	87	THR	0	-0.067	-0.020	5.042	-0.119	-0.119	0.000	0.000	0.000	0.000
63	A	88	SER	0	-0.002	-0.018	8.028	-0.366	-0.366	0.000	0.000	0.000	0.000
64	A	89	GLU	-1	-0.795	-0.916	9.206	0.390	0.390	0.000	0.000	0.000	0.000
65	A	90	ALA	0	0.001	0.001	10.404	-0.005	-0.005	0.000	0.000	0.000	0.000
66	A	91	GLU	-1	-0.846	-0.915	7.446	0.743	0.743	0.000	0.000	0.000	0.000
67	A	92	ILE	0	-0.016	0.004	5.596	0.188	0.188	0.000	0.000	0.000	0.000
68	A	93	HIS	0	0.012	0.004	7.298	-0.287	-0.287	0.000	0.000	0.000	0.000
69	A	94	GLN	0	-0.045	-0.008	7.960	-0.100	-0.100	0.000	0.000	0.000	0.000
70	A	95	SER	0	-0.012	-0.016	4.462	0.119	0.255	-0.001	-0.006	-0.129	0.000
71	A	96	PHE	0	0.015	0.000	6.425	-0.305	-0.305	0.000	0.000	0.000	0.000
72	A	97	GLN	0	-0.022	0.000	8.890	-0.006	-0.006	0.000	0.000	0.000	0.000
73	A	98	HIS	0	-0.054	-0.036	6.533	-0.029	-0.029	0.000	0.000	0.000	0.000
74	A	99	LEU	0	-0.005	-0.006	7.287	-0.043	-0.043	0.000	0.000	0.000	0.000
75	A	100	LEU	0	0.000	0.000	8.815	-0.033	-0.033	0.000	0.000	0.000	0.000
76	A	101	ARG	1	0.867	0.930	12.064	-0.159	-0.159	0.000	0.000	0.000	0.000
77	A	102	THR	0	-0.014	0.006	9.496	0.007	0.007	0.000	0.000	0.000	0.000
78	A	103	LEU	0	-0.059	-0.020	11.658	-0.013	-0.013	0.000	0.000	0.000	0.000
79	A	104	ASN	0	-0.048	-0.029	13.888	-0.007	-0.007	0.000	0.000	0.000	0.000
80	A	105	GLN	0	0.009	0.008	17.260	0.011	0.011	0.000	0.000	0.000	0.000
81	A	106	SER	0	-0.019	-0.015	19.118	-0.009	-0.009	0.000	0.000	0.000	0.000
82	A	107	SER	0	-0.006	-0.019	22.508	0.004	0.004	0.000	0.000	0.000	0.000
83	A	108	ASP	-1	-0.857	-0.883	21.493	-0.012	-0.012	0.000	0.000	0.000	0.000
84	A	109	GLU	-1	-0.847	-0.902	23.282	-0.037	-0.037	0.000	0.000	0.000	0.000
85	A	110	LEU	0	-0.069	-0.039	18.161	-0.007	-0.007	0.000	0.000	0.000	0.000
86	A	111	GLN	0	-0.019	-0.016	21.139	0.005	0.005	0.000	0.000	0.000	0.000
87	A	112	LEU	0	0.003	0.004	15.041	-0.014	-0.014	0.000	0.000	0.000	0.000
88	A	113	SER	0	0.004	0.005	18.635	0.009	0.009	0.000	0.000	0.000	0.000
89	A	114	MET	0	-0.026	-0.002	13.842	-0.018	-0.018	0.000	0.000	0.000	0.000
90	A	115	GLY	0	0.035	0.035	18.124	0.018	0.018	0.000	0.000	0.000	0.000
91	A	116	ASN	0	-0.032	-0.023	15.939	-0.042	-0.042	0.000	0.000	0.000	0.000
92	A	117	ALA	0	0.012	0.016	20.176	0.012	0.012	0.000	0.000	0.000	0.000
93	A	118	MET	0	-0.029	-0.009	22.735	-0.008	-0.008	0.000	0.000	0.000	0.000
94	A	119	PHE	0	-0.002	0.015	25.259	0.005	0.005	0.000	0.000	0.000	0.000
95	A	120	VAL	0	0.011	-0.014	28.007	-0.003	-0.003	0.000	0.000	0.000	0.000
96	A	121	LYS	1	0.918	0.969	30.496	0.012	0.012	0.000	0.000	0.000	0.000
97	A	122	GLU	-1	-0.917	-0.969	33.927	-0.006	-0.006	0.000	0.000	0.000	0.000
98	A	123	GLN	0	-0.076	-0.034	36.511	0.000	0.000	0.000	0.000	0.000	0.000
99	A	124	LEU	0	0.026	0.014	30.713	-0.001	-0.001	0.000	0.000	0.000	0.000
100	A	125	SER	0	-0.020	-0.014	32.430	0.001	0.001	0.000	0.000	0.000	0.000
101	A	126	LEU	0	-0.014	-0.011	27.087	-0.002	-0.002	0.000	0.000	0.000	0.000
102	A	127	LEU	0	0.008	0.010	25.669	0.003	0.003	0.000	0.000	0.000	0.000
103	A	128	ASP	-1	-0.861	-0.936	26.561	0.046	0.046	0.000	0.000	0.000	0.000
104	A	129	ARG	1	0.808	0.869	21.346	-0.110	-0.110	0.000	0.000	0.000	0.000
105	A	130	PHE	0	0.043	0.027	20.242	0.005	0.005	0.000	0.000	0.000	0.000
106	A	131	THR	0	-0.028	-0.024	22.126	-0.002	-0.002	0.000	0.000	0.000	0.000
107	A	132	GLU	-1	-0.875	-0.905	22.654	0.099	0.099	0.000	0.000	0.000	0.000
108	A	133	ASP	-1	-0.765	-0.879	18.316	0.146	0.146	0.000	0.000	0.000	0.000
109	A	134	ALA	0	0.026	0.020	18.315	0.002	0.002	0.000	0.000	0.000	0.000
110	A	135	LYS	1	0.934	0.972	19.140	-0.046	-0.046	0.000	0.000	0.000	0.000
111	A	136	ARG	1	0.852	0.911	16.246	-0.184	-0.184	0.000	0.000	0.000	0.000
112	A	137	LEU	0	-0.050	-0.015	13.461	0.017	0.017	0.000	0.000	0.000	0.000
113	A	138	TYR	0	0.014	-0.027	11.993	-0.027	-0.027	0.000	0.000	0.000	0.000
114	A	139	GLY	0	0.004	0.021	16.389	-0.021	-0.021	0.000	0.000	0.000	0.000
115	A	140	SER	0	-0.023	-0.007	19.408	-0.013	-0.013	0.000	0.000	0.000	0.000
116	A	141	GLU	-1	-0.910	-0.951	21.576	-0.009	-0.009	0.000	0.000	0.000	0.000
117	A	142	ALA	0	-0.025	-0.026	25.339	-0.005	-0.005	0.000	0.000	0.000	0.000
118	A	143	PHE	0	-0.006	0.000	27.349	0.002	0.002	0.000	0.000	0.000	0.000
119	A	144	ALA	0	0.003	0.009	31.022	-0.002	-0.002	0.000	0.000	0.000	0.000
120	A	145	THR	0	-0.020	-0.031	32.303	-0.003	-0.003	0.000	0.000	0.000	0.000
121	A	146	ASP	-1	-0.759	-0.870	34.620	-0.016	-0.016	0.000	0.000	0.000	0.000
122	A	147	PHE	0	-0.054	-0.052	30.578	-0.003	-0.003	0.000	0.000	0.000	0.000
123	A	148	GLN	0	-0.084	-0.047	36.583	-0.002	-0.002	0.000	0.000	0.000	0.000
124	A	149	ASP	-1	-0.876	-0.919	39.731	-0.024	-0.024	0.000	0.000	0.000	0.000
125	A	150	SER	0	0.006	-0.012	37.166	-0.003	-0.003	0.000	0.000	0.000	0.000
126	A	151	ALA	0	-0.026	-0.015	37.229	-0.003	-0.003	0.000	0.000	0.000	0.000
127	A	152	ALA	0	0.058	0.030	38.323	-0.003	-0.003	0.000	0.000	0.000	0.000
128	A	153	ALA	0	0.016	0.011	34.933	-0.002	-0.002	0.000	0.000	0.000	0.000
129	A	154	LYS	1	0.887	0.934	33.212	0.038	0.038	0.000	0.000	0.000	0.000
130	A	155	LYS	1	0.853	0.914	33.114	0.037	0.037	0.000	0.000	0.000	0.000
131	A	156	LEU	0	0.041	0.033	32.153	-0.002	-0.002	0.000	0.000	0.000	0.000
132	A	157	ILE	0	0.036	0.013	27.963	-0.002	-0.002	0.000	0.000	0.000	0.000
133	A	158	ASN	0	-0.086	-0.061	29.091	-0.012	-0.012	0.000	0.000	0.000	0.000
134	A	159	ASP	-1	-0.860	-0.896	30.280	-0.049	-0.049	0.000	0.000	0.000	0.000
135	A	160	TYR	0	-0.027	-0.003	25.002	-0.003	-0.003	0.000	0.000	0.000	0.000
136	A	161	VAL	0	-0.040	-0.012	23.840	-0.004	-0.004	0.000	0.000	0.000	0.000
137	A	162	LYS	1	0.899	0.969	26.605	0.073	0.073	0.000	0.000	0.000	0.000
138	A	163	ASN	0	-0.049	-0.036	22.801	-0.006	-0.006	0.000	0.000	0.000	0.000
139	A	164	GLY	0	0.055	0.021	20.527	0.003	0.003	0.000	0.000	0.000	0.000
140	A	165	THR	0	-0.039	-0.012	18.072	-0.010	-0.010	0.000	0.000	0.000	0.000
141	A	166	ARG	1	0.893	0.950	20.671	0.100	0.100	0.000	0.000	0.000	0.000
142	A	167	GLY	0	0.048	0.026	21.780	-0.010	-0.010	0.000	0.000	0.000	0.000
143	A	168	LYS	1	0.923	0.971	22.645	0.063	0.063	0.000	0.000	0.000	0.000
144	A	169	ILE	0	0.038	0.010	22.638	-0.003	-0.003	0.000	0.000	0.000	0.000
145	A	170	THR	0	-0.048	-0.038	26.700	0.002	0.002	0.000	0.000	0.000	0.000
146	A	171	ASP	-1	-0.804	-0.894	29.513	-0.011	-0.011	0.000	0.000	0.000	0.000
147	A	172	LEU	0	-0.034	-0.029	29.785	-0.004	-0.004	0.000	0.000	0.000	0.000
148	A	173	ILE	0	-0.051	-0.008	31.411	0.002	0.002	0.000	0.000	0.000	0.000
149	A	174	LYS	1	0.824	0.902	27.358	0.053	0.053	0.000	0.000	0.000	0.000
150	A	175	ASP	-1	-0.900	-0.959	33.486	-0.033	-0.033	0.000	0.000	0.000	0.000
151	A	176	LEU	0	-0.032	-0.006	35.898	0.003	0.003	0.000	0.000	0.000	0.000
152	A	177	ASP	-1	-0.892	-0.952	36.697	-0.024	-0.024	0.000	0.000	0.000	0.000
153	A	178	SER	0	-0.021	0.001	33.425	0.000	0.000	0.000	0.000	0.000	0.000
154	A	179	GLN	0	0.024	-0.009	34.092	0.002	0.002	0.000	0.000	0.000	0.000
155	A	180	THR	0	-0.093	-0.070	30.606	-0.007	-0.007	0.000	0.000	0.000	0.000
156	A	181	MET	0	-0.034	0.013	29.753	0.003	0.003	0.000	0.000	0.000	0.000
157	A	182	MET	0	0.029	0.012	25.741	0.003	0.003	0.000	0.000	0.000	0.000
158	A	183	VAL	0	-0.055	-0.021	25.419	-0.006	-0.006	0.000	0.000	0.000	0.000
159	A	184	LEU	0	0.013	0.032	19.889	0.005	0.005	0.000	0.000	0.000	0.000
160	A	185	VAL	0	-0.016	-0.027	21.625	-0.012	-0.012	0.000	0.000	0.000	0.000
161	A	186	ASN	0	0.044	0.011	16.151	-0.015	-0.015	0.000	0.000	0.000	0.000
162	A	187	TYR	0	0.016	0.011	19.650	-0.010	-0.010	0.000	0.000	0.000	0.000
163	A	188	ILE	0	-0.003	-0.010	17.106	-0.003	-0.003	0.000	0.000	0.000	0.000
164	A	189	PHE	0	-0.014	-0.015	20.162	0.004	0.004	0.000	0.000	0.000	0.000
165	A	190	PHE	0	0.033	0.001	19.400	-0.007	-0.007	0.000	0.000	0.000	0.000
166	A	191	LYS	1	0.856	0.918	21.887	0.057	0.057	0.000	0.000	0.000	0.000
167	A	192	ALA	0	0.020	0.026	22.389	0.004	0.004	0.000	0.000	0.000	0.000
168	A	193	LYS	1	0.866	0.908	24.485	0.037	0.037	0.000	0.000	0.000	0.000
169	A	194	TRP	0	-0.015	-0.002	24.481	-0.005	-0.005	0.000	0.000	0.000	0.000
170	A	195	GLU	-1	-0.940	-0.969	24.653	-0.045	-0.045	0.000	0.000	0.000	0.000
171	A	196	MET	0	-0.049	-0.031	27.545	0.004	0.004	0.000	0.000	0.000	0.000
172	A	197	PRO	0	-0.019	-0.010	30.574	-0.003	-0.003	0.000	0.000	0.000	0.000
173	A	198	PHE	0	-0.004	0.013	29.941	0.002	0.002	0.000	0.000	0.000	0.000
174	A	199	ASP	-1	-0.780	-0.890	34.788	-0.033	-0.033	0.000	0.000	0.000	0.000
175	A	200	PRO	0	0.014	0.000	37.997	-0.001	-0.001	0.000	0.000	0.000	0.000
176	A	201	GLN	0	-0.038	-0.032	39.977	0.001	0.001	0.000	0.000	0.000	0.000
177	A	202	ASP	-1	-0.832	-0.897	39.636	-0.035	-0.035	0.000	0.000	0.000	0.000
178	A	203	THR	0	-0.078	-0.040	38.375	-0.002	-0.002	0.000	0.000	0.000	0.000
179	A	204	HIS	0	-0.003	-0.018	40.506	0.001	0.001	0.000	0.000	0.000	0.000
180	A	205	GLN	0	-0.057	-0.031	41.592	-0.003	-0.003	0.000	0.000	0.000	0.000
181	A	206	SER	0	0.033	0.012	40.701	0.001	0.001	0.000	0.000	0.000	0.000
182	A	207	ARG	1	0.916	0.959	41.951	0.042	0.042	0.000	0.000	0.000	0.000
183	A	208	PHE	0	0.021	0.014	33.056	0.000	0.000	0.000	0.000	0.000	0.000
184	A	209	TYR	0	-0.018	-0.018	38.742	0.003	0.003	0.000	0.000	0.000	0.000
185	A	210	LEU	0	-0.007	0.007	37.053	-0.003	-0.003	0.000	0.000	0.000	0.000
186	A	211	SER	0	0.072	0.030	37.344	-0.002	-0.002	0.000	0.000	0.000	0.000
187	A	212	LYS	1	1.035	1.017	39.824	0.052	0.052	0.000	0.000	0.000	0.000
188	A	213	LYS	1	0.916	0.944	41.853	0.045	0.045	0.000	0.000	0.000	0.000
189	A	214	LYS	1	0.948	0.986	40.939	0.062	0.062	0.000	0.000	0.000	0.000
190	A	215	TRP	0	0.013	0.004	41.427	-0.003	-0.003	0.000	0.000	0.000	0.000
191	A	216	VAL	0	0.007	0.014	39.468	0.002	0.002	0.000	0.000	0.000	0.000
192	A	217	MET	0	0.029	0.020	41.875	0.000	0.000	0.000	0.000	0.000	0.000
193	A	218	VAL	0	-0.026	-0.019	36.407	-0.002	-0.002	0.000	0.000	0.000	0.000
194	A	219	PRO	0	0.024	0.018	37.780	0.003	0.003	0.000	0.000	0.000	0.000
195	A	220	MET	0	-0.036	-0.014	36.394	-0.005	-0.005	0.000	0.000	0.000	0.000
196	A	221	MET	0	0.034	0.046	31.586	0.004	0.004	0.000	0.000	0.000	0.000
197	A	222	SER	0	-0.022	-0.036	35.765	-0.001	-0.001	0.000	0.000	0.000	0.000
198	A	223	LEU	0	0.047	0.044	31.816	0.002	0.002	0.000	0.000	0.000	0.000
199	A	224	HIS	1	0.834	0.886	36.009	0.036	0.036	0.000	0.000	0.000	0.000
200	A	225	HIS	0	-0.052	-0.025	37.600	0.001	0.001	0.000	0.000	0.000	0.000
201	A	226	LEU	0	0.015	0.027	31.043	0.001	0.001	0.000	0.000	0.000	0.000
202	A	226	THR	0	0.010	-0.011	30.193	0.000	0.000	0.000	0.000	0.000	0.000
203	A	227	ILE	0	-0.003	0.001	26.892	0.000	0.000	0.000	0.000	0.000	0.000
204	A	228	PRO	0	0.010	0.016	22.794	0.002	0.002	0.000	0.000	0.000	0.000
205	A	229	TYR	0	-0.032	-0.036	25.085	-0.004	-0.004	0.000	0.000	0.000	0.000
206	A	230	PHE	0	0.080	0.039	23.307	0.001	0.001	0.000	0.000	0.000	0.000
207	A	231	ARG	1	0.694	0.812	25.857	0.073	0.073	0.000	0.000	0.000	0.000
208	A	232	ASP	-1	-0.727	-0.848	23.504	-0.121	-0.121	0.000	0.000	0.000	0.000
209	A	233	GLU	-1	-0.821	-0.924	26.622	-0.072	-0.072	0.000	0.000	0.000	0.000
210	A	234	GLU	-1	-0.899	-0.903	23.828	-0.120	-0.120	0.000	0.000	0.000	0.000
211	A	235	LEU	0	-0.001	-0.020	22.252	-0.001	-0.001	0.000	0.000	0.000	0.000
212	A	236	SER	0	-0.067	-0.013	26.963	0.002	0.002	0.000	0.000	0.000	0.000
213	A	237	CYS	0	-0.035	-0.007	25.536	-0.003	-0.003	0.000	0.000	0.000	0.000
214	A	238	THR	0	-0.007	-0.009	27.703	0.004	0.004	0.000	0.000	0.000	0.000
215	A	239	VAL	0	0.018	0.022	21.262	-0.005	-0.005	0.000	0.000	0.000	0.000
216	A	240	VAL	0	-0.014	-0.013	24.405	0.010	0.010	0.000	0.000	0.000	0.000
217	A	241	GLU	-1	-0.852	-0.909	18.613	-0.106	-0.106	0.000	0.000	0.000	0.000
218	A	242	LEU	0	-0.028	-0.005	22.893	0.010	0.010	0.000	0.000	0.000	0.000
219	A	243	LYS	1	0.904	0.936	19.463	0.063	0.063	0.000	0.000	0.000	0.000
220	A	244	TYR	0	-0.004	0.005	20.651	-0.004	-0.004	0.000	0.000	0.000	0.000
221	A	245	THR	0	0.016	0.008	22.835	0.004	0.004	0.000	0.000	0.000	0.000
222	A	246	GLY	0	0.037	0.010	21.127	-0.003	-0.003	0.000	0.000	0.000	0.000
223	A	247	ASN	0	-0.063	-0.044	14.379	-0.007	-0.007	0.000	0.000	0.000	0.000
224	A	248	ALA	0	0.022	0.003	15.963	-0.012	-0.012	0.000	0.000	0.000	0.000
225	A	249	SER	0	-0.024	-0.018	17.300	0.015	0.015	0.000	0.000	0.000	0.000
226	A	250	ALA	0	0.012	0.018	18.303	-0.019	-0.019	0.000	0.000	0.000	0.000
227	A	251	LEU	0	0.000	0.003	16.717	0.011	0.011	0.000	0.000	0.000	0.000
228	A	252	PHE	0	0.000	-0.018	20.822	-0.011	-0.011	0.000	0.000	0.000	0.000
229	A	253	ILE	0	0.025	0.006	20.410	0.006	0.006	0.000	0.000	0.000	0.000
230	A	254	LEU	0	-0.039	-0.026	24.747	0.001	0.001	0.000	0.000	0.000	0.000
231	A	255	PRO	0	0.050	0.020	27.213	0.004	0.004	0.000	0.000	0.000	0.000
232	A	256	ASP	-1	-0.805	-0.863	29.485	-0.073	-0.073	0.000	0.000	0.000	0.000
233	A	257	GLN	0	-0.050	-0.056	32.951	-0.005	-0.005	0.000	0.000	0.000	0.000
234	A	258	ASP	-1	-0.968	-0.982	34.661	-0.070	-0.070	0.000	0.000	0.000	0.000
235	A	259	LYS	1	0.941	0.967	30.638	0.084	0.084	0.000	0.000	0.000	0.000
236	A	260	MET	0	-0.050	-0.003	27.360	-0.010	-0.010	0.000	0.000	0.000	0.000
237	A	261	GLU	-1	-0.912	-0.961	27.125	-0.111	-0.111	0.000	0.000	0.000	0.000
238	A	262	GLU	-1	-0.864	-0.918	27.106	-0.099	-0.099	0.000	0.000	0.000	0.000
239	A	263	VAL	0	0.009	0.008	23.567	-0.008	-0.008	0.000	0.000	0.000	0.000
240	A	264	GLU	-1	-0.795	-0.881	22.827	-0.177	-0.177	0.000	0.000	0.000	0.000
241	A	265	ALA	0	-0.039	-0.008	21.803	-0.021	-0.021	0.000	0.000	0.000	0.000
242	A	266	MET	0	-0.020	-0.005	20.747	-0.004	-0.004	0.000	0.000	0.000	0.000
243	A	267	LEU	0	-0.034	0.006	18.397	-0.009	-0.009	0.000	0.000	0.000	0.000
244	A	268	LEU	0	-0.008	-0.003	15.079	-0.032	-0.032	0.000	0.000	0.000	0.000
245	A	269	PRO	0	0.018	-0.005	10.109	0.020	0.020	0.000	0.000	0.000	0.000
246	A	270	GLU	-1	-0.877	-0.949	12.290	-0.360	-0.360	0.000	0.000	0.000	0.000
247	A	271	THR	0	0.000	-0.006	14.159	0.033	0.033	0.000	0.000	0.000	0.000
248	A	272	LEU	0	-0.005	0.012	12.031	0.026	0.026	0.000	0.000	0.000	0.000
249	A	273	LYS	1	0.780	0.862	10.839	0.162	0.162	0.000	0.000	0.000	0.000
250	A	274	ARG	1	0.820	0.880	13.754	0.163	0.163	0.000	0.000	0.000	0.000
251	A	275	TRP	0	-0.051	-0.034	17.319	0.011	0.011	0.000	0.000	0.000	0.000
252	A	276	ARG	1	0.850	0.905	11.384	0.174	0.174	0.000	0.000	0.000	0.000
253	A	277	ASP	-1	-0.837	-0.893	14.899	-0.102	-0.102	0.000	0.000	0.000	0.000
254	A	278	SER	0	-0.051	-0.033	17.798	0.014	0.014	0.000	0.000	0.000	0.000
255	A	278	LEU	0	-0.092	-0.025	19.647	0.005	0.005	0.000	0.000	0.000	0.000
256	A	279	GLU	-1	-0.900	-0.953	22.430	-0.046	-0.046	0.000	0.000	0.000	0.000
257	A	280	PHE	0	-0.035	-0.015	24.633	-0.002	-0.002	0.000	0.000	0.000	0.000
258	A	281	ARG	1	0.940	0.979	27.913	0.054	0.054	0.000	0.000	0.000	0.000
259	A	282	GLU	-1	-0.824	-0.891	31.071	-0.035	-0.035	0.000	0.000	0.000	0.000
260	A	283	ILE	0	-0.100	-0.055	31.205	-0.001	-0.001	0.000	0.000	0.000	0.000
261	A	284	GLY	0	-0.005	0.001	35.009	0.002	0.002	0.000	0.000	0.000	0.000
262	A	285	GLU	-1	-0.814	-0.897	37.535	-0.040	-0.040	0.000	0.000	0.000	0.000
263	A	286	LEU	0	-0.005	0.002	29.968	-0.003	-0.003	0.000	0.000	0.000	0.000
264	A	287	TYR	0	-0.059	-0.060	34.517	0.001	0.001	0.000	0.000	0.000	0.000
265	A	288	LEU	0	0.046	0.016	28.662	-0.004	-0.004	0.000	0.000	0.000	0.000
266	A	289	PRO	0	-0.023	-0.014	31.782	0.004	0.004	0.000	0.000	0.000	0.000
267	A	290	LYS	1	0.867	0.931	32.182	0.050	0.050	0.000	0.000	0.000	0.000
268	A	291	PHE	0	-0.099	-0.066	27.276	0.002	0.002	0.000	0.000	0.000	0.000
269	A	292	SER	0	0.031	-0.016	30.720	-0.002	-0.002	0.000	0.000	0.000	0.000
270	A	293	ILE	0	-0.065	-0.017	26.812	0.002	0.002	0.000	0.000	0.000	0.000
271	A	294	SER	0	-0.005	0.001	27.832	-0.004	-0.004	0.000	0.000	0.000	0.000
272	A	295	ARG	1	0.853	0.936	25.582	0.127	0.127	0.000	0.000	0.000	0.000
273	A	296	ASP	-1	-0.813	-0.905	26.374	-0.103	-0.103	0.000	0.000	0.000	0.000
274	A	297	TYR	0	-0.009	-0.008	23.187	0.006	0.006	0.000	0.000	0.000	0.000
275	A	298	ASN	0	0.007	0.003	24.750	-0.004	-0.004	0.000	0.000	0.000	0.000
276	A	299	LEU	0	0.020	-0.021	18.762	-0.003	-0.003	0.000	0.000	0.000	0.000
277	A	300	ASN	0	0.020	0.007	21.617	-0.017	-0.017	0.000	0.000	0.000	0.000
278	A	301	ASP	-1	-0.791	-0.891	22.936	-0.116	-0.116	0.000	0.000	0.000	0.000
279	A	302	ILE	0	-0.018	-0.016	18.833	-0.002	-0.002	0.000	0.000	0.000	0.000
280	A	303	LEU	0	0.020	0.003	16.661	-0.017	-0.017	0.000	0.000	0.000	0.000
281	A	304	LEU	0	0.034	0.032	18.843	-0.005	-0.005	0.000	0.000	0.000	0.000
282	A	305	GLN	0	-0.080	-0.041	20.946	0.004	0.004	0.000	0.000	0.000	0.000
283	A	306	LEU	0	-0.084	-0.043	14.928	-0.013	-0.013	0.000	0.000	0.000	0.000
284	A	307	GLY	0	-0.004	0.009	15.965	-0.022	-0.022	0.000	0.000	0.000	0.000
285	A	308	ILE	0	-0.056	-0.014	13.939	0.017	0.017	0.000	0.000	0.000	0.000
286	A	309	GLU	-1	-0.929	-0.980	18.099	-0.074	-0.074	0.000	0.000	0.000	0.000
287	A	310	GLU	-1	-0.775	-0.881	21.619	-0.008	-0.008	0.000	0.000	0.000	0.000
288	A	311	ALA	0	0.032	0.014	20.327	0.009	0.009	0.000	0.000	0.000	0.000
289	A	312	PHE	0	-0.066	-0.027	20.650	0.004	0.004	0.000	0.000	0.000	0.000
290	A	313	THR	0	-0.043	-0.013	25.089	0.007	0.007	0.000	0.000	0.000	0.000
291	A	314	SER	0	0.045	0.010	27.627	0.001	0.001	0.000	0.000	0.000	0.000
292	A	315	LYS	1	0.854	0.922	27.093	0.030	0.030	0.000	0.000	0.000	0.000
293	A	316	ALA	0	0.020	0.040	24.330	0.003	0.003	0.000	0.000	0.000	0.000
294	A	317	ASP	-1	-0.808	-0.884	22.884	0.035	0.035	0.000	0.000	0.000	0.000
295	A	318	LEU	0	-0.004	-0.018	21.002	0.001	0.001	0.000	0.000	0.000	0.000
296	A	319	SER	0	-0.042	-0.046	23.615	0.003	0.003	0.000	0.000	0.000	0.000
297	A	320	GLY	0	0.014	0.022	22.535	0.004	0.004	0.000	0.000	0.000	0.000
298	A	321	ILE	0	-0.023	0.002	22.468	0.003	0.003	0.000	0.000	0.000	0.000
299	A	322	THR	0	0.011	-0.017	25.041	0.003	0.003	0.000	0.000	0.000	0.000
300	A	323	GLY	0	0.019	0.025	27.639	0.002	0.002	0.000	0.000	0.000	0.000
301	A	324	ALA	0	-0.042	-0.014	29.075	0.002	0.002	0.000	0.000	0.000	0.000
302	A	325	ARG	1	0.977	0.984	28.216	-0.013	-0.013	0.000	0.000	0.000	0.000
303	A	326	ASN	0	-0.013	-0.028	29.210	-0.001	-0.001	0.000	0.000	0.000	0.000
304	A	327	LEU	0	-0.001	0.020	26.818	-0.003	-0.003	0.000	0.000	0.000	0.000
305	A	328	ALA	0	0.040	0.019	25.774	0.001	0.001	0.000	0.000	0.000	0.000
306	A	329	VAL	0	0.024	0.029	21.266	0.000	0.000	0.000	0.000	0.000	0.000
307	A	330	SER	0	-0.028	-0.022	24.709	-0.001	-0.001	0.000	0.000	0.000	0.000
308	A	331	GLN	0	-0.033	-0.018	25.781	0.002	0.002	0.000	0.000	0.000	0.000
309	A	332	VAL	0	0.048	0.038	19.341	0.004	0.004	0.000	0.000	0.000	0.000
310	A	333	VAL	0	-0.027	-0.009	22.809	-0.004	-0.004	0.000	0.000	0.000	0.000
311	A	334	HIS	0	0.024	0.007	18.795	-0.010	-0.010	0.000	0.000	0.000	0.000
312	A	335	LYS	1	0.864	0.941	22.235	0.105	0.105	0.000	0.000	0.000	0.000
313	A	336	ALA	0	-0.014	-0.005	22.145	-0.005	-0.005	0.000	0.000	0.000	0.000
314	A	337	VAL	0	-0.003	-0.020	24.249	0.007	0.007	0.000	0.000	0.000	0.000
315	A	338	LEU	0	-0.016	-0.003	23.388	-0.003	-0.003	0.000	0.000	0.000	0.000
316	A	339	ASP	-1	-0.809	-0.878	26.608	-0.069	-0.069	0.000	0.000	0.000	0.000
317	A	340	VAL	0	0.007	0.001	26.684	-0.001	-0.001	0.000	0.000	0.000	0.000
318	A	341	PHE	0	-0.024	-0.033	29.310	0.005	0.005	0.000	0.000	0.000	0.000
319	A	342	GLU	-1	-0.688	-0.843	31.247	-0.054	-0.054	0.000	0.000	0.000	0.000
320	A	343	GLU	-1	-0.878	-0.941	32.026	-0.047	-0.047	0.000	0.000	0.000	0.000
321	A	344	GLY	0	0.004	-0.010	28.164	0.001	0.001	0.000	0.000	0.000	0.000
322	A	345	THR	0	-0.048	-0.021	23.881	-0.001	-0.001	0.000	0.000	0.000	0.000
323	A	346	GLU	-1	-0.833	-0.908	25.633	-0.061	-0.061	0.000	0.000	0.000	0.000
324	A	347	ALA	0	-0.011	0.015	23.182	-0.004	-0.004	0.000	0.000	0.000	0.000
325	A	348	SER	0	-0.019	-0.031	25.324	0.003	0.003	0.000	0.000	0.000	0.000
326	A	349	ALA	0	-0.017	0.000	28.874	-0.002	-0.002	0.000	0.000	0.000	0.000
327	A	350	ALA	0	0.067	0.042	32.397	0.001	0.001	0.000	0.000	0.000	0.000
328	A	351	THR	0	-0.045	-0.041	34.740	0.003	0.003	0.000	0.000	0.000	0.000
329	A	352	ALA	0	0.024	0.018	37.819	0.000	0.000	0.000	0.000	0.000	0.000
330	A	353	VAL	0	-0.018	0.001	40.179	0.000	0.000	0.000	0.000	0.000	0.000
331	A	354	LYS	1	0.817	0.915	42.347	0.037	0.037	0.000	0.000	0.000	0.000
332	A	355	ILE	0	0.040	0.020	43.095	0.002	0.002	0.000	0.000	0.000	0.000
333	A	356	THR	0	-0.012	-0.024	44.561	-0.002	-0.002	0.000	0.000	0.000	0.000
334	A	357	LEU	0	-0.030	-0.008	46.973	0.001	0.001	0.000	0.000	0.000	0.000
335	A	358	LEU	0	0.008	0.013	47.837	0.001	0.001	0.000	0.000	0.000	0.000
336	A	359	SER	0	0.002	0.018	45.344	-0.001	-0.001	0.000	0.000	0.000	0.000
337	A	360	ALA	0	-0.014	-0.006	46.600	-0.001	-0.001	0.000	0.000	0.000	0.000
338	A	361	LEU	0	0.006	0.008	44.449	-0.001	-0.001	0.000	0.000	0.000	0.000
339	A	362	VAL	0	0.006	0.013	43.261	0.002	0.002	0.000	0.000	0.000	0.000
340	A	363	GLU	-1	-0.927	-0.963	44.159	-0.037	-0.037	0.000	0.000	0.000	0.000
341	A	364	THR	0	-0.069	-0.057	43.536	0.002	0.002	0.000	0.000	0.000	0.000
342	A	365	ARG	1	0.859	0.905	38.586	0.034	0.034	0.000	0.000	0.000	0.000
343	A	366	THR	0	0.018	0.031	36.987	0.000	0.000	0.000	0.000	0.000	0.000
344	A	367	ILE	0	-0.001	-0.012	37.623	0.000	0.000	0.000	0.000	0.000	0.000
345	A	368	VAL	0	0.021	0.040	31.042	-0.001	-0.001	0.000	0.000	0.000	0.000
346	A	369	ARG	1	0.942	0.965	34.508	0.052	0.052	0.000	0.000	0.000	0.000
347	A	370	PHE	0	0.073	0.054	27.610	-0.001	-0.001	0.000	0.000	0.000	0.000
348	A	371	ASN	0	-0.066	-0.052	33.004	-0.002	-0.002	0.000	0.000	0.000	0.000
349	A	372	ARG	1	0.874	0.927	32.637	0.082	0.082	0.000	0.000	0.000	0.000
350	A	373	PRO	0	-0.009	-0.007	31.232	-0.003	-0.003	0.000	0.000	0.000	0.000
351	A	374	PHE	0	-0.016	0.010	26.693	0.002	0.002	0.000	0.000	0.000	0.000
352	A	375	LEU	0	0.017	0.010	22.428	-0.003	-0.003	0.000	0.000	0.000	0.000
353	A	376	MET	0	-0.011	0.000	22.191	0.012	0.012	0.000	0.000	0.000	0.000
354	A	377	ILE	0	-0.010	-0.002	15.986	-0.019	-0.019	0.000	0.000	0.000	0.000
355	A	378	ILE	0	-0.003	0.011	17.439	0.018	0.018	0.000	0.000	0.000	0.000
356	A	379	VAL	0	0.024	0.001	12.918	-0.041	-0.041	0.000	0.000	0.000	0.000
357	A	380	PRO	0	0.010	0.018	10.653	0.025	0.025	0.000	0.000	0.000	0.000
358	A	381	THR	0	-0.013	-0.027	12.769	-0.009	-0.009	0.000	0.000	0.000	0.000
359	A	382	ASP	-1	-0.844	-0.887	12.132	-0.033	-0.033	0.000	0.000	0.000	0.000
360	A	383	THR	0	-0.018	-0.028	6.670	0.064	0.064	0.000	0.000	0.000	0.000
361	A	384	GLN	0	0.001	0.028	6.736	-0.011	-0.011	0.000	0.000	0.000	0.000
362	A	385	ASN	0	0.021	-0.006	6.583	-0.205	-0.205	0.000	0.000	0.000	0.000
363	A	386	ILE	0	0.015	0.004	8.897	0.091	0.091	0.000	0.000	0.000	0.000
364	A	387	PHE	0	0.028	0.010	11.599	-0.052	-0.052	0.000	0.000	0.000	0.000
365	A	388	PHE	0	-0.004	-0.009	14.966	0.007	0.007	0.000	0.000	0.000	0.000
366	A	389	MET	0	0.011	0.028	16.402	-0.002	-0.002	0.000	0.000	0.000	0.000
367	A	390	SER	0	-0.040	-0.047	19.257	0.015	0.015	0.000	0.000	0.000	0.000
368	A	391	LYS	1	0.887	0.936	22.897	0.146	0.146	0.000	0.000	0.000	0.000
369	A	392	VAL	0	0.000	-0.002	25.661	0.005	0.005	0.000	0.000	0.000	0.000
370	A	393	THR	0	0.021	0.010	29.191	0.005	0.005	0.000	0.000	0.000	0.000
371	A	394	ASN	0	-0.044	-0.051	31.907	0.009	0.009	0.000	0.000	0.000	0.000
372	A	395	PRO	0	0.100	0.059	33.398	-0.002	-0.002	0.000	0.000	0.000	0.000
373	A	396	LYS	1	0.852	0.928	34.378	0.057	0.057	0.000	0.000	0.000	0.000
374	A	397	GLN	0	-0.005	0.015	32.785	-0.005	-0.005	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

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