FMO DATABASE

FMODB ID: 39GML

Calculation Name: 2IY9-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2IY9

Chain ID: A

ChEMBL ID:

UniProt ID: Q6EZC2

Base Structure: X-ray

Registration Date: 2023-06-26

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	309
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4544497.512217
FMO2-HF: Nuclear repulsion	4428749.810077
FMO2-HF: Total energy	-115747.70214
FMO2-MP2: Total energy	-116087.584714

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:23:LYS)

Summations of interaction energy for fragment #1(A:23:LYS)

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.
-107.386	-102.269	25.936	-13.966	-17.085	-0.151

Interaction energy analysis for fragmet #1(A:23:LYS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.893 / q_NPA : 0.939

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	25	TRP	0	0.004	-0.009	3.760	-5.803	-3.816	0.005	-1.036	-0.955	0.004
4	A	26	TYR	0	0.045	0.013	6.052	0.084	0.084	0.000	0.000	0.000	0.000
5	A	27	PHE	0	-0.008	-0.009	2.610	-2.579	-0.651	5.778	-1.902	-5.804	-0.021
6	A	28	ASP	-1	-0.875	-0.935	3.875	-60.181	-59.712	0.000	-0.151	-0.318	-0.001
7	A	29	ALA	0	-0.051	-0.017	6.101	4.568	4.568	0.000	0.000	0.000	0.000
8	A	30	ILE	0	-0.044	-0.007	7.866	3.631	3.631	0.000	0.000	0.000	0.000
9	A	31	GLY	0	0.033	0.005	7.528	1.833	1.833	0.000	0.000	0.000	0.000
10	A	32	LEU	0	-0.047	0.001	4.887	1.425	1.425	0.000	0.000	0.000	0.000
11	A	33	THR	0	0.026	-0.001	3.637	-12.226	-11.692	0.004	-0.166	-0.371	-0.001
12	A	34	GLU	-1	-0.773	-0.885	1.680	-117.522	-120.785	18.158	-8.984	-5.911	-0.111
13	A	35	THR	0	-0.018	-0.008	5.274	7.138	7.167	-0.001	-0.001	-0.026	0.000
14	A	36	THR	0	0.032	0.036	7.548	4.829	4.829	0.000	0.000	0.000	0.000
15	A	37	MET	0	-0.003	-0.011	4.928	3.258	3.258	0.000	0.000	0.000	0.000
16	A	38	SER	0	-0.084	-0.038	7.853	3.619	3.619	0.000	0.000	0.000	0.000
17	A	39	LEU	0	-0.019	0.001	10.553	2.253	2.253	0.000	0.000	0.000	0.000
18	A	40	THR	0	-0.057	-0.048	10.589	1.241	1.241	0.000	0.000	0.000	0.000
19	A	41	ASP	-1	-0.766	-0.862	13.015	-16.351	-16.351	0.000	0.000	0.000	0.000
20	A	42	LYS	1	0.829	0.903	11.474	23.339	23.339	0.000	0.000	0.000	0.000
21	A	43	ASN	0	-0.071	-0.038	14.802	0.448	0.448	0.000	0.000	0.000	0.000
22	A	44	THR	0	-0.041	-0.022	18.306	1.156	1.156	0.000	0.000	0.000	0.000
23	A	45	PRO	0	-0.023	-0.014	18.118	-0.806	-0.806	0.000	0.000	0.000	0.000
24	A	46	VAL	0	-0.009	-0.001	16.372	0.238	0.238	0.000	0.000	0.000	0.000
25	A	47	VAL	0	-0.053	-0.006	17.799	-0.398	-0.398	0.000	0.000	0.000	0.000
26	A	48	VAL	0	-0.016	-0.001	15.623	0.353	0.353	0.000	0.000	0.000	0.000
27	A	49	SER	0	-0.014	-0.033	18.784	0.219	0.219	0.000	0.000	0.000	0.000
28	A	50	VAL	0	-0.025	-0.022	18.102	-0.393	-0.393	0.000	0.000	0.000	0.000
29	A	51	VAL	0	-0.010	0.011	21.259	0.456	0.456	0.000	0.000	0.000	0.000
30	A	52	ASP	-1	-0.773	-0.876	20.586	-13.504	-13.504	0.000	0.000	0.000	0.000
31	A	53	SER	0	-0.034	-0.053	23.381	0.286	0.286	0.000	0.000	0.000	0.000
32	A	54	GLY	0	0.049	0.024	23.720	0.388	0.388	0.000	0.000	0.000	0.000
33	A	55	VAL	0	-0.071	-0.030	18.951	-0.384	-0.384	0.000	0.000	0.000	0.000
34	A	56	ALA	0	-0.008	-0.006	20.561	0.453	0.453	0.000	0.000	0.000	0.000
35	A	57	PHE	0	0.009	0.001	18.539	-0.613	-0.613	0.000	0.000	0.000	0.000
36	A	58	ILE	0	0.004	0.020	17.747	0.409	0.409	0.000	0.000	0.000	0.000
37	A	59	GLY	0	0.063	0.022	15.442	-0.734	-0.734	0.000	0.000	0.000	0.000
38	A	60	GLY	0	0.039	0.031	12.001	0.166	0.166	0.000	0.000	0.000	0.000
39	A	61	LEU	0	-0.028	-0.022	12.950	-0.851	-0.851	0.000	0.000	0.000	0.000
40	A	62	SER	0	-0.042	-0.030	15.472	0.929	0.929	0.000	0.000	0.000	0.000
41	A	63	ASP	-1	-0.863	-0.920	15.952	-15.897	-15.897	0.000	0.000	0.000	0.000
42	A	64	SER	0	-0.006	-0.007	14.912	-0.546	-0.546	0.000	0.000	0.000	0.000
43	A	65	GLU	-1	-0.790	-0.871	17.169	-11.834	-11.834	0.000	0.000	0.000	0.000
44	A	66	PHE	0	-0.028	-0.007	20.674	-0.064	-0.064	0.000	0.000	0.000	0.000
45	A	67	ALA	0	0.011	0.002	22.541	0.544	0.544	0.000	0.000	0.000	0.000
46	A	68	LYS	1	0.788	0.870	24.032	10.710	10.710	0.000	0.000	0.000	0.000
47	A	69	PHE	0	0.012	0.010	26.382	0.465	0.465	0.000	0.000	0.000	0.000
48	A	70	SER	0	-0.025	-0.013	28.708	-0.171	-0.171	0.000	0.000	0.000	0.000
49	A	71	PHE	0	0.040	0.010	29.532	0.202	0.202	0.000	0.000	0.000	0.000
50	A	72	THR	0	-0.034	-0.039	31.029	-0.029	-0.029	0.000	0.000	0.000	0.000
51	A	73	GLN	0	-0.047	-0.040	34.060	0.240	0.240	0.000	0.000	0.000	0.000
52	A	74	ASP	-1	-0.777	-0.850	33.375	-8.840	-8.840	0.000	0.000	0.000	0.000
53	A	75	GLY	0	0.005	0.014	35.588	0.058	0.058	0.000	0.000	0.000	0.000
54	A	76	SER	0	-0.015	-0.005	31.070	-0.201	-0.201	0.000	0.000	0.000	0.000
55	A	77	PRO	0	0.000	-0.002	27.990	-0.108	-0.108	0.000	0.000	0.000	0.000
56	A	78	PHE	0	0.007	0.001	26.133	-0.472	-0.472	0.000	0.000	0.000	0.000
57	A	79	PRO	0	0.014	0.031	23.068	0.379	0.379	0.000	0.000	0.000	0.000
58	A	80	VAL	0	0.006	-0.013	26.252	0.180	0.180	0.000	0.000	0.000	0.000
59	A	81	LYS	1	0.823	0.897	25.100	10.612	10.612	0.000	0.000	0.000	0.000
60	A	82	LYS	1	0.821	0.905	29.018	8.490	8.490	0.000	0.000	0.000	0.000
61	A	83	SER	0	0.042	0.010	28.376	0.084	0.084	0.000	0.000	0.000	0.000
62	A	84	GLU	-1	-0.723	-0.836	23.302	-11.694	-11.694	0.000	0.000	0.000	0.000
63	A	85	ALA	0	0.017	0.009	22.981	-0.428	-0.428	0.000	0.000	0.000	0.000
64	A	86	LEU	0	0.026	-0.005	22.836	-0.426	-0.426	0.000	0.000	0.000	0.000
65	A	87	TYR	0	-0.005	0.018	23.343	-0.156	-0.156	0.000	0.000	0.000	0.000
66	A	88	ILE	0	0.008	-0.013	18.820	-0.262	-0.262	0.000	0.000	0.000	0.000
67	A	89	HIS	0	-0.037	-0.027	19.154	-0.784	-0.784	0.000	0.000	0.000	0.000
68	A	90	GLY	0	0.055	0.031	18.512	-0.714	-0.714	0.000	0.000	0.000	0.000
69	A	91	THR	0	0.059	0.021	16.874	-0.454	-0.454	0.000	0.000	0.000	0.000
70	A	92	ALA	0	0.009	0.023	14.833	-0.970	-0.970	0.000	0.000	0.000	0.000
71	A	93	MET	0	-0.020	0.008	13.755	-1.671	-1.671	0.000	0.000	0.000	0.000
72	A	94	ALA	0	0.058	0.017	14.176	-0.963	-0.963	0.000	0.000	0.000	0.000
73	A	95	SER	0	-0.059	-0.042	11.824	-1.288	-1.288	0.000	0.000	0.000	0.000
74	A	96	LEU	0	0.027	0.003	9.175	-1.769	-1.769	0.000	0.000	0.000	0.000
75	A	97	ILE	0	-0.029	0.002	9.708	-1.892	-1.892	0.000	0.000	0.000	0.000
76	A	98	ALA	0	-0.007	-0.011	10.490	-1.520	-1.520	0.000	0.000	0.000	0.000
77	A	99	SER	0	-0.039	-0.022	9.508	1.196	1.196	0.000	0.000	0.000	0.000
78	A	100	ARG	1	0.847	0.907	8.473	16.564	16.564	0.000	0.000	0.000	0.000
79	A	101	TYR	0	-0.031	-0.023	8.338	-1.406	-1.406	0.000	0.000	0.000	0.000
80	A	102	GLY	0	-0.010	0.010	8.520	1.504	1.504	0.000	0.000	0.000	0.000
81	A	103	ILE	0	-0.067	-0.030	6.777	-1.325	-1.325	0.000	0.000	0.000	0.000
82	A	104	TYR	0	0.030	0.020	2.967	-4.212	-0.779	1.992	-1.726	-3.700	-0.021
83	A	105	GLY	0	0.050	0.023	5.505	-0.247	-0.247	0.000	0.000	0.000	0.000
84	A	106	VAL	0	-0.073	-0.042	5.948	-3.772	-3.772	0.000	0.000	0.000	0.000
85	A	107	TYR	0	-0.008	-0.021	7.315	-2.079	-2.079	0.000	0.000	0.000	0.000
86	A	108	PRO	0	0.017	0.017	6.609	2.526	2.526	0.000	0.000	0.000	0.000
87	A	109	HIS	0	0.028	0.016	9.561	0.741	0.741	0.000	0.000	0.000	0.000
88	A	110	ALA	0	-0.005	0.021	12.438	1.415	1.415	0.000	0.000	0.000	0.000
89	A	111	LEU	0	-0.005	0.010	14.507	-0.329	-0.329	0.000	0.000	0.000	0.000
90	A	112	ILE	0	-0.025	-0.025	15.072	-0.121	-0.121	0.000	0.000	0.000	0.000
91	A	113	SER	0	-0.004	-0.014	18.747	0.600	0.600	0.000	0.000	0.000	0.000
92	A	114	SER	0	-0.016	-0.007	22.399	0.057	0.057	0.000	0.000	0.000	0.000
93	A	115	ARG	1	0.789	0.839	23.361	11.145	11.145	0.000	0.000	0.000	0.000
94	A	116	ARG	1	0.792	0.877	26.382	9.625	9.625	0.000	0.000	0.000	0.000
95	A	117	VAL	0	-0.004	-0.007	26.921	0.422	0.422	0.000	0.000	0.000	0.000
96	A	118	ILE	0	-0.034	0.014	25.637	0.380	0.380	0.000	0.000	0.000	0.000
97	A	119	PRO	0	0.025	0.006	28.355	-0.274	-0.274	0.000	0.000	0.000	0.000
98	A	120	ASP	-1	-0.768	-0.879	31.003	-8.497	-8.497	0.000	0.000	0.000	0.000
99	A	121	GLY	0	0.037	0.038	33.568	0.051	0.051	0.000	0.000	0.000	0.000
100	A	122	VAL	0	0.010	0.006	34.107	0.273	0.273	0.000	0.000	0.000	0.000
101	A	123	GLN	0	-0.021	-0.029	36.032	-0.037	-0.037	0.000	0.000	0.000	0.000
102	A	124	ASP	-1	-0.800	-0.891	35.208	-8.015	-8.015	0.000	0.000	0.000	0.000
103	A	125	SER	0	-0.021	-0.003	31.860	-0.132	-0.132	0.000	0.000	0.000	0.000
104	A	126	TRP	0	0.039	0.004	25.167	-0.181	-0.181	0.000	0.000	0.000	0.000
105	A	127	ILE	0	0.011	0.008	30.392	-0.213	-0.213	0.000	0.000	0.000	0.000
106	A	128	ARG	1	0.810	0.887	33.076	8.078	8.078	0.000	0.000	0.000	0.000
107	A	129	ALA	0	0.009	0.010	28.609	-0.007	-0.007	0.000	0.000	0.000	0.000
108	A	130	ILE	0	0.011	0.001	28.117	-0.181	-0.181	0.000	0.000	0.000	0.000
109	A	131	GLU	-1	-0.848	-0.922	30.334	-8.292	-8.292	0.000	0.000	0.000	0.000
110	A	132	SER	0	-0.002	0.028	32.007	0.025	0.025	0.000	0.000	0.000	0.000
111	A	133	ILE	0	-0.014	0.004	26.075	-0.103	-0.103	0.000	0.000	0.000	0.000
112	A	134	MET	0	-0.056	-0.028	30.038	0.129	0.129	0.000	0.000	0.000	0.000
113	A	135	SER	0	-0.028	-0.021	32.533	0.138	0.138	0.000	0.000	0.000	0.000
114	A	136	ASN	0	-0.006	0.003	29.981	0.397	0.397	0.000	0.000	0.000	0.000
115	A	137	VAL	0	0.006	-0.015	31.703	-0.276	-0.276	0.000	0.000	0.000	0.000
116	A	138	PHE	0	-0.031	-0.012	32.518	0.070	0.070	0.000	0.000	0.000	0.000
117	A	139	LEU	0	-0.073	-0.010	26.302	-0.227	-0.227	0.000	0.000	0.000	0.000
118	A	140	ALA	0	0.044	0.026	26.279	0.155	0.155	0.000	0.000	0.000	0.000
119	A	141	PRO	0	-0.043	-0.043	26.100	-0.309	-0.309	0.000	0.000	0.000	0.000
120	A	142	GLY	0	0.060	0.026	22.029	-0.317	-0.317	0.000	0.000	0.000	0.000
121	A	143	GLU	-1	-0.858	-0.927	21.317	-12.270	-12.270	0.000	0.000	0.000	0.000
122	A	144	GLU	-1	-0.709	-0.797	22.414	-10.963	-10.963	0.000	0.000	0.000	0.000
123	A	145	LYS	1	0.808	0.921	21.688	12.670	12.670	0.000	0.000	0.000	0.000
124	A	146	ILE	0	0.006	0.005	17.835	0.225	0.225	0.000	0.000	0.000	0.000
125	A	147	ILE	0	0.022	0.004	20.944	-0.057	-0.057	0.000	0.000	0.000	0.000
126	A	148	ASN	0	0.043	0.028	17.630	-0.478	-0.478	0.000	0.000	0.000	0.000
127	A	149	ILE	0	-0.014	-0.016	20.307	0.494	0.494	0.000	0.000	0.000	0.000
128	A	150	SER	0	-0.018	0.000	17.633	0.092	0.092	0.000	0.000	0.000	0.000
129	A	151	GLY	0	0.016	-0.012	20.617	0.064	0.064	0.000	0.000	0.000	0.000
130	A	152	GLY	0	0.004	0.001	24.216	-0.027	-0.027	0.000	0.000	0.000	0.000
131	A	153	GLN	0	-0.041	-0.005	27.817	-0.020	-0.020	0.000	0.000	0.000	0.000
132	A	154	LYS	1	0.930	0.968	30.065	9.593	9.593	0.000	0.000	0.000	0.000
133	A	155	GLY	0	-0.002	0.014	33.454	0.089	0.089	0.000	0.000	0.000	0.000
134	A	156	VAL	0	0.000	0.005	34.830	0.089	0.089	0.000	0.000	0.000	0.000
135	A	157	ALA	0	0.027	0.019	37.962	0.018	0.018	0.000	0.000	0.000	0.000
136	A	158	SER	0	0.021	0.008	41.338	0.089	0.089	0.000	0.000	0.000	0.000
137	A	159	ALA	0	0.019	0.007	37.199	-0.077	-0.077	0.000	0.000	0.000	0.000
138	A	160	SER	0	0.024	0.016	38.191	-0.117	-0.117	0.000	0.000	0.000	0.000
139	A	161	VAL	0	0.045	0.027	37.683	-0.041	-0.041	0.000	0.000	0.000	0.000
140	A	162	TRP	0	0.061	0.014	29.647	-0.177	-0.177	0.000	0.000	0.000	0.000
141	A	163	THR	0	-0.037	-0.028	35.058	-0.209	-0.209	0.000	0.000	0.000	0.000
142	A	164	GLU	-1	-0.850	-0.904	37.147	-8.032	-8.032	0.000	0.000	0.000	0.000
143	A	165	LEU	0	0.050	0.026	31.846	-0.072	-0.072	0.000	0.000	0.000	0.000
144	A	166	LEU	0	-0.010	-0.005	30.062	-0.200	-0.200	0.000	0.000	0.000	0.000
145	A	167	SER	0	-0.047	-0.031	32.977	-0.083	-0.083	0.000	0.000	0.000	0.000
146	A	168	ARG	1	0.839	0.907	35.586	8.374	8.374	0.000	0.000	0.000	0.000
147	A	169	MET	0	0.018	0.004	28.552	-0.077	-0.077	0.000	0.000	0.000	0.000
148	A	170	GLY	0	0.011	0.004	31.614	-0.223	-0.223	0.000	0.000	0.000	0.000
149	A	171	ARG	1	0.838	0.917	32.738	8.130	8.130	0.000	0.000	0.000	0.000
150	A	172	ASN	0	-0.015	-0.006	32.737	0.278	0.278	0.000	0.000	0.000	0.000
151	A	173	ASN	0	0.025	0.038	30.133	-0.416	-0.416	0.000	0.000	0.000	0.000
152	A	174	ASP	-1	-0.787	-0.889	28.691	-10.604	-10.604	0.000	0.000	0.000	0.000
153	A	175	ARG	1	0.825	0.915	25.494	10.535	10.535	0.000	0.000	0.000	0.000
154	A	176	LEU	0	-0.032	-0.012	22.157	0.260	0.260	0.000	0.000	0.000	0.000
155	A	177	ILE	0	-0.023	-0.010	23.555	-0.169	-0.169	0.000	0.000	0.000	0.000
156	A	178	VAL	0	0.018	0.011	18.081	0.110	0.110	0.000	0.000	0.000	0.000
157	A	179	ALA	0	-0.010	-0.017	21.460	0.048	0.048	0.000	0.000	0.000	0.000
158	A	180	ALA	0	0.037	0.034	20.747	-0.132	-0.132	0.000	0.000	0.000	0.000
159	A	181	VAL	0	-0.050	-0.032	22.041	0.623	0.623	0.000	0.000	0.000	0.000
160	A	182	GLY	0	-0.016	-0.012	23.347	0.607	0.607	0.000	0.000	0.000	0.000
161	A	183	ASN	0	0.016	0.022	20.609	-0.476	-0.476	0.000	0.000	0.000	0.000
162	A	184	ASP	-1	-0.776	-0.867	24.392	-9.755	-9.755	0.000	0.000	0.000	0.000
163	A	185	GLY	0	0.018	0.025	26.167	0.254	0.254	0.000	0.000	0.000	0.000
164	A	186	ALA	0	-0.037	-0.013	27.099	0.189	0.189	0.000	0.000	0.000	0.000
165	A	187	ASP	-1	-0.741	-0.845	29.064	-9.717	-9.717	0.000	0.000	0.000	0.000
166	A	188	ILE	0	0.031	0.004	26.901	0.407	0.407	0.000	0.000	0.000	0.000
167	A	189	ARG	1	0.714	0.807	31.464	9.854	9.854	0.000	0.000	0.000	0.000
168	A	190	LYS	1	0.865	0.921	34.352	9.061	9.061	0.000	0.000	0.000	0.000
169	A	191	LEU	0	-0.035	0.017	31.220	0.192	0.192	0.000	0.000	0.000	0.000
170	A	192	SER	0	0.020	-0.012	35.652	0.091	0.091	0.000	0.000	0.000	0.000
171	A	193	ALA	0	-0.002	-0.026	36.350	-0.227	-0.227	0.000	0.000	0.000	0.000
172	A	194	GLN	0	0.015	-0.004	36.383	-0.187	-0.187	0.000	0.000	0.000	0.000
173	A	195	GLN	0	0.082	0.062	34.177	-0.066	-0.066	0.000	0.000	0.000	0.000
174	A	196	ARG	1	0.855	0.936	31.711	8.339	8.339	0.000	0.000	0.000	0.000
175	A	197	ILE	0	0.023	0.013	27.092	0.226	0.226	0.000	0.000	0.000	0.000
176	A	198	TRP	0	-0.003	0.024	29.298	-0.235	-0.235	0.000	0.000	0.000	0.000
177	A	199	PRO	0	0.089	0.035	26.740	-0.007	-0.007	0.000	0.000	0.000	0.000
178	A	200	ALA	0	0.041	0.021	25.753	0.130	0.130	0.000	0.000	0.000	0.000
179	A	201	ALA	0	-0.051	-0.040	27.644	0.072	0.072	0.000	0.000	0.000	0.000
180	A	202	TYR	0	0.020	0.009	30.881	0.502	0.502	0.000	0.000	0.000	0.000
181	A	203	HIS	1	0.893	0.965	31.599	8.837	8.837	0.000	0.000	0.000	0.000
182	A	204	PRO	0	0.014	0.023	33.120	0.344	0.344	0.000	0.000	0.000	0.000
183	A	205	VAL	0	0.064	0.017	36.223	-0.074	-0.074	0.000	0.000	0.000	0.000
184	A	206	SER	0	0.037	0.022	38.940	-0.019	-0.019	0.000	0.000	0.000	0.000
185	A	207	SER	0	0.019	-0.007	38.317	-0.297	-0.297	0.000	0.000	0.000	0.000
186	A	208	VAL	0	0.059	0.024	37.101	-0.228	-0.228	0.000	0.000	0.000	0.000
187	A	209	ASN	0	0.022	-0.003	36.005	-0.301	-0.301	0.000	0.000	0.000	0.000
188	A	210	LYS	1	0.868	0.940	33.494	8.251	8.251	0.000	0.000	0.000	0.000
189	A	211	LYS	1	0.930	0.962	32.146	8.516	8.516	0.000	0.000	0.000	0.000
190	A	212	GLN	0	0.019	0.024	31.652	-0.048	-0.048	0.000	0.000	0.000	0.000
191	A	213	ASP	-1	-0.790	-0.884	29.399	-10.612	-10.612	0.000	0.000	0.000	0.000
192	A	214	PRO	0	0.027	0.025	27.778	-0.367	-0.367	0.000	0.000	0.000	0.000
193	A	215	VAL	0	-0.025	-0.008	26.188	-0.417	-0.417	0.000	0.000	0.000	0.000
194	A	216	ILE	0	0.004	0.013	20.614	0.072	0.072	0.000	0.000	0.000	0.000
195	A	217	ARG	1	0.728	0.847	22.693	10.567	10.567	0.000	0.000	0.000	0.000
196	A	218	VAL	0	0.041	0.017	17.242	-0.063	-0.063	0.000	0.000	0.000	0.000
197	A	219	ALA	0	0.021	0.005	20.554	0.380	0.380	0.000	0.000	0.000	0.000
198	A	220	ALA	0	0.001	-0.007	17.089	-0.828	-0.828	0.000	0.000	0.000	0.000
199	A	221	LEU	0	-0.043	-0.008	14.937	0.892	0.892	0.000	0.000	0.000	0.000
200	A	222	ALA	0	0.009	-0.013	15.599	-0.504	-0.504	0.000	0.000	0.000	0.000
201	A	223	GLN	0	0.006	-0.008	11.436	-1.227	-1.227	0.000	0.000	0.000	0.000
202	A	224	TYR	0	-0.021	-0.011	12.422	1.187	1.187	0.000	0.000	0.000	0.000
203	A	225	ARG	1	0.930	0.959	9.774	22.040	22.040	0.000	0.000	0.000	0.000
204	A	226	LYS	1	0.849	0.907	10.415	28.195	28.195	0.000	0.000	0.000	0.000
205	A	227	GLY	0	0.020	0.015	12.667	-0.167	-0.167	0.000	0.000	0.000	0.000
206	A	228	GLU	-1	-0.881	-0.931	15.127	-18.600	-18.600	0.000	0.000	0.000	0.000
207	A	229	THR	0	-0.043	-0.027	17.057	-0.267	-0.267	0.000	0.000	0.000	0.000
208	A	230	PRO	0	-0.002	0.013	16.122	0.351	0.351	0.000	0.000	0.000	0.000
209	A	231	VAL	0	0.019	0.003	18.209	0.969	0.969	0.000	0.000	0.000	0.000
210	A	232	LEU	0	0.002	-0.009	19.047	-0.736	-0.736	0.000	0.000	0.000	0.000
211	A	233	HIS	0	0.033	0.035	18.073	-0.004	-0.004	0.000	0.000	0.000	0.000
212	A	234	GLY	0	0.027	0.007	20.113	0.527	0.527	0.000	0.000	0.000	0.000
213	A	235	GLY	0	0.041	0.010	23.283	-0.192	-0.192	0.000	0.000	0.000	0.000
214	A	236	GLY	0	-0.010	-0.001	25.946	-0.170	-0.170	0.000	0.000	0.000	0.000
215	A	237	ILE	0	-0.041	-0.022	25.381	0.253	0.253	0.000	0.000	0.000	0.000
216	A	238	THR	0	0.009	-0.009	20.956	0.030	0.030	0.000	0.000	0.000	0.000
217	A	239	GLY	0	-0.016	0.025	21.539	-0.543	-0.543	0.000	0.000	0.000	0.000
218	A	240	SER	0	0.008	-0.026	20.893	0.052	0.052	0.000	0.000	0.000	0.000
219	A	241	ARG	1	0.701	0.834	22.708	10.587	10.587	0.000	0.000	0.000	0.000
220	A	242	PHE	0	0.013	0.005	24.524	-0.488	-0.488	0.000	0.000	0.000	0.000
221	A	243	GLY	0	0.029	0.003	26.736	0.478	0.478	0.000	0.000	0.000	0.000
222	A	244	ASN	0	-0.029	-0.020	28.764	0.003	0.003	0.000	0.000	0.000	0.000
223	A	245	ASN	0	-0.012	-0.028	30.035	0.279	0.279	0.000	0.000	0.000	0.000
224	A	246	TRP	0	-0.085	-0.053	29.584	0.330	0.330	0.000	0.000	0.000	0.000
225	A	247	VAL	0	0.048	0.039	23.386	-0.154	-0.154	0.000	0.000	0.000	0.000
226	A	248	ASP	-1	-0.853	-0.896	23.639	-11.623	-11.623	0.000	0.000	0.000	0.000
227	A	249	ILE	0	0.041	0.016	17.690	-0.077	-0.077	0.000	0.000	0.000	0.000
228	A	250	ALA	0	0.018	0.025	18.840	0.292	0.292	0.000	0.000	0.000	0.000
229	A	251	ALA	0	0.039	0.011	13.753	-0.723	-0.723	0.000	0.000	0.000	0.000
230	A	252	PRO	0	-0.003	-0.003	10.224	1.154	1.154	0.000	0.000	0.000	0.000
231	A	253	GLY	0	0.053	0.022	12.499	-0.209	-0.209	0.000	0.000	0.000	0.000
232	A	254	GLN	0	-0.010	-0.020	13.282	0.865	0.865	0.000	0.000	0.000	0.000
233	A	255	ASN	0	-0.024	-0.015	11.024	-0.808	-0.808	0.000	0.000	0.000	0.000
234	A	256	ILE	0	-0.005	0.013	9.464	-1.981	-1.981	0.000	0.000	0.000	0.000
235	A	257	THR	0	-0.018	-0.014	7.997	1.049	1.049	0.000	0.000	0.000	0.000
236	A	258	PHE	0	-0.008	-0.004	9.198	-1.192	-1.192	0.000	0.000	0.000	0.000
237	A	259	LEU	0	0.018	0.003	11.503	0.423	0.423	0.000	0.000	0.000	0.000
238	A	260	ARG	1	0.710	0.818	13.493	13.736	13.736	0.000	0.000	0.000	0.000
239	A	261	PRO	0	0.031	0.000	17.277	-0.246	-0.246	0.000	0.000	0.000	0.000
240	A	262	ASP	-1	-0.801	-0.869	19.923	-12.706	-12.706	0.000	0.000	0.000	0.000
241	A	263	ALA	0	0.017	0.013	16.898	0.033	0.033	0.000	0.000	0.000	0.000
242	A	264	LYS	1	0.911	0.972	15.284	12.394	12.394	0.000	0.000	0.000	0.000
243	A	265	THR	0	0.020	-0.004	10.570	0.244	0.244	0.000	0.000	0.000	0.000
244	A	266	GLY	0	-0.030	-0.019	13.362	1.211	1.211	0.000	0.000	0.000	0.000
245	A	267	THR	0	0.001	0.004	12.300	-1.546	-1.546	0.000	0.000	0.000	0.000
246	A	268	GLY	0	0.014	0.030	13.674	1.171	1.171	0.000	0.000	0.000	0.000
247	A	269	SER	0	-0.068	-0.052	14.735	-0.926	-0.926	0.000	0.000	0.000	0.000
248	A	270	GLY	0	0.027	0.028	16.633	0.979	0.979	0.000	0.000	0.000	0.000
249	A	271	THR	0	-0.012	-0.027	16.894	-0.720	-0.720	0.000	0.000	0.000	0.000
250	A	272	SER	0	-0.010	0.019	18.188	-0.216	-0.216	0.000	0.000	0.000	0.000
251	A	273	GLU	-1	-0.757	-0.898	13.143	-16.345	-16.345	0.000	0.000	0.000	0.000
252	A	274	ALA	0	0.032	0.022	13.383	-1.041	-1.041	0.000	0.000	0.000	0.000
253	A	275	THR	0	-0.054	-0.050	14.672	-0.415	-0.415	0.000	0.000	0.000	0.000
254	A	276	ALA	0	0.018	0.019	13.628	-0.135	-0.135	0.000	0.000	0.000	0.000
255	A	277	ILE	0	0.017	0.008	9.279	-0.865	-0.865	0.000	0.000	0.000	0.000
256	A	278	VAL	0	-0.012	-0.013	11.759	-0.853	-0.853	0.000	0.000	0.000	0.000
257	A	279	SER	0	-0.015	-0.034	14.745	0.275	0.275	0.000	0.000	0.000	0.000
258	A	280	GLY	0	0.035	0.025	11.327	0.362	0.362	0.000	0.000	0.000	0.000
259	A	281	VAL	0	-0.009	-0.007	10.418	-0.643	-0.643	0.000	0.000	0.000	0.000
260	A	282	LEU	0	-0.003	-0.012	12.452	0.489	0.489	0.000	0.000	0.000	0.000
261	A	283	ALA	0	0.005	0.011	13.330	0.678	0.678	0.000	0.000	0.000	0.000
262	A	284	ALA	0	0.036	0.019	10.877	0.534	0.534	0.000	0.000	0.000	0.000
263	A	285	MET	0	-0.039	0.001	12.815	0.551	0.551	0.000	0.000	0.000	0.000
264	A	286	THR	0	-0.059	-0.047	15.712	0.981	0.981	0.000	0.000	0.000	0.000
265	A	287	SER	0	-0.006	-0.009	14.626	0.508	0.508	0.000	0.000	0.000	0.000
266	A	288	CYS	0	-0.021	0.012	15.609	0.654	0.654	0.000	0.000	0.000	0.000
267	A	289	ASN	0	0.016	-0.002	18.198	1.039	1.039	0.000	0.000	0.000	0.000
268	A	290	PRO	0	0.072	0.048	21.090	0.201	0.201	0.000	0.000	0.000	0.000
269	A	291	ARG	1	0.919	0.945	22.723	11.645	11.645	0.000	0.000	0.000	0.000
270	A	292	ALA	0	-0.006	0.028	23.631	0.464	0.464	0.000	0.000	0.000	0.000
271	A	293	THR	0	0.020	0.011	25.670	-0.028	-0.028	0.000	0.000	0.000	0.000
272	A	294	ALA	0	0.015	0.001	25.438	-0.500	-0.500	0.000	0.000	0.000	0.000
273	A	295	THR	0	-0.007	-0.040	25.506	-0.314	-0.314	0.000	0.000	0.000	0.000
274	A	296	GLU	-1	-0.874	-0.912	24.219	-12.046	-12.046	0.000	0.000	0.000	0.000
275	A	297	LEU	0	0.019	0.025	19.879	-0.437	-0.437	0.000	0.000	0.000	0.000
276	A	298	LYS	1	0.836	0.912	21.518	10.900	10.900	0.000	0.000	0.000	0.000
277	A	299	ARG	1	0.758	0.865	23.012	11.914	11.914	0.000	0.000	0.000	0.000
278	A	300	THR	0	0.054	0.016	19.650	-0.163	-0.163	0.000	0.000	0.000	0.000
279	A	301	LEU	0	0.003	0.021	16.232	-0.615	-0.615	0.000	0.000	0.000	0.000
280	A	302	LEU	0	-0.043	-0.021	19.496	-0.335	-0.335	0.000	0.000	0.000	0.000
281	A	303	GLU	-1	-0.846	-0.917	22.109	-12.369	-12.369	0.000	0.000	0.000	0.000
282	A	304	SER	0	-0.116	-0.089	17.668	-0.299	-0.299	0.000	0.000	0.000	0.000
283	A	305	ALA	0	0.006	0.013	17.662	-0.747	-0.747	0.000	0.000	0.000	0.000
284	A	306	ASP	-1	-0.765	-0.840	16.678	-18.084	-18.084	0.000	0.000	0.000	0.000
285	A	307	LYS	1	0.802	0.884	19.238	14.277	14.277	0.000	0.000	0.000	0.000
286	A	308	TYR	0	0.017	-0.017	17.205	0.507	0.507	0.000	0.000	0.000	0.000
287	A	309	PRO	0	0.041	0.006	23.490	0.289	0.289	0.000	0.000	0.000	0.000
288	A	310	SER	0	0.000	-0.005	23.695	0.338	0.338	0.000	0.000	0.000	0.000
289	A	311	LEU	0	-0.009	-0.003	20.683	0.148	0.148	0.000	0.000	0.000	0.000
290	A	312	VAL	0	0.012	0.011	25.325	0.083	0.083	0.000	0.000	0.000	0.000
291	A	313	ASP	-1	-0.791	-0.852	28.237	-9.515	-9.515	0.000	0.000	0.000	0.000
292	A	314	LYN	0	0.031	0.018	23.914	0.005	0.005	0.000	0.000	0.000	0.000
293	A	315	VAL	0	0.011	0.010	22.360	-0.104	-0.104	0.000	0.000	0.000	0.000
294	A	316	THR	0	0.002	-0.017	25.677	0.461	0.461	0.000	0.000	0.000	0.000
295	A	317	GLU	-1	-0.873	-0.926	25.647	-12.002	-12.002	0.000	0.000	0.000	0.000
296	A	318	GLY	0	0.003	0.005	24.700	-0.207	-0.207	0.000	0.000	0.000	0.000
297	A	319	ARG	1	0.721	0.857	21.146	11.859	11.859	0.000	0.000	0.000	0.000
298	A	320	VAL	0	0.020	0.003	15.884	0.064	0.064	0.000	0.000	0.000	0.000
299	A	321	LEU	0	-0.013	-0.013	12.138	0.010	0.010	0.000	0.000	0.000	0.000
300	A	322	ASN	0	-0.002	-0.007	12.893	-2.695	-2.695	0.000	0.000	0.000	0.000
301	A	323	ALA	0	0.053	0.014	9.415	1.148	1.148	0.000	0.000	0.000	0.000
302	A	324	GLU	-1	-0.803	-0.872	9.933	-26.498	-26.498	0.000	0.000	0.000	0.000
303	A	325	LYS	1	0.894	0.941	11.284	17.825	17.825	0.000	0.000	0.000	0.000
304	A	326	ALA	0	0.017	-0.003	14.393	1.113	1.113	0.000	0.000	0.000	0.000
305	A	327	ILE	0	0.021	0.000	10.111	1.182	1.182	0.000	0.000	0.000	0.000
306	A	328	SER	0	0.078	0.046	13.851	1.743	1.743	0.000	0.000	0.000	0.000
307	A	329	MET	0	-0.085	-0.021	15.276	1.115	1.115	0.000	0.000	0.000	0.000
308	A	330	PHE	0	-0.012	-0.013	17.370	0.954	0.954	0.000	0.000	0.000	0.000
309	A	332	LYS	1	0.822	0.911	17.784	17.426	17.426	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:23:LYS)