FMO DATABASE

FMODB ID: LZRL9

Calculation Name: 1KCV-L-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1KCV

Chain ID: L

ChEMBL ID:

UniProt ID: P18532

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	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	212
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2074116.423376
FMO2-HF: Nuclear repulsion	1992050.099636
FMO2-HF: Total energy	-82066.32374
FMO2-MP2: Total energy	-82301.461238

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(L:1:ASP)

Summations of interaction energy for fragment #1(L:1:ASP)

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.
2.913	8.817	0.885	-2.639	-4.152	0.021

Interaction energy analysis for fragmet #1(L:1:ASP)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.938 / q_NPA : -0.974

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	L	3	VAL	0	0.007	0.007	3.786	0.259	2.289	-0.008	-0.916	-1.107	0.006
4	L	4	MET	0	-0.008	0.003	5.517	-3.111	-3.111	0.000	0.000	0.000	0.000
5	L	5	THR	0	-0.008	-0.020	8.664	-0.181	-0.181	0.000	0.000	0.000	0.000
6	L	6	GLN	0	-0.021	-0.036	11.647	0.232	0.232	0.000	0.000	0.000	0.000
7	L	7	SER	0	-0.013	0.002	14.830	-0.369	-0.369	0.000	0.000	0.000	0.000
8	L	8	PRO	0	0.026	0.024	17.923	0.058	0.058	0.000	0.000	0.000	0.000
9	L	9	LYS	1	0.995	1.030	16.676	-16.158	-16.158	0.000	0.000	0.000	0.000
10	L	10	SER	0	-0.031	-0.025	19.779	0.049	0.049	0.000	0.000	0.000	0.000
11	L	11	MET	0	0.009	0.005	23.234	-0.142	-0.142	0.000	0.000	0.000	0.000
12	L	12	GLY	0	0.031	0.040	26.067	-0.009	-0.009	0.000	0.000	0.000	0.000
13	L	13	MET	0	-0.067	-0.035	29.018	-0.141	-0.141	0.000	0.000	0.000	0.000
14	L	14	SER	0	-0.005	0.000	31.713	-0.076	-0.076	0.000	0.000	0.000	0.000
15	L	15	VAL	0	0.013	-0.006	34.443	0.123	0.123	0.000	0.000	0.000	0.000
16	L	16	GLY	0	-0.039	-0.013	35.189	-0.232	-0.232	0.000	0.000	0.000	0.000
17	L	17	GLU	-1	-0.895	-0.939	33.326	8.818	8.818	0.000	0.000	0.000	0.000
18	L	18	ALA	0	0.013	0.018	31.143	0.185	0.185	0.000	0.000	0.000	0.000
19	L	19	VAL	0	-0.009	-0.010	26.547	0.048	0.048	0.000	0.000	0.000	0.000
20	L	20	THR	0	0.010	0.000	23.390	-0.005	-0.005	0.000	0.000	0.000	0.000
21	L	21	LEU	0	-0.019	-0.002	20.071	0.102	0.102	0.000	0.000	0.000	0.000
22	L	22	ASN	0	-0.047	-0.044	18.033	0.515	0.515	0.000	0.000	0.000	0.000
23	L	23	CYS	0	-0.023	-0.003	12.976	0.337	0.337	0.000	0.000	0.000	0.000
24	L	24	LYS	1	0.911	0.975	13.463	-16.375	-16.375	0.000	0.000	0.000	0.000
25	L	25	ALA	0	0.035	0.027	9.368	1.263	1.263	0.000	0.000	0.000	0.000
26	L	26	SER	0	0.008	-0.001	6.474	-0.786	-0.786	0.000	0.000	0.000	0.000
27	L	27	GLU	-1	-0.941	-0.971	5.514	35.609	35.609	0.000	0.000	0.000	0.000
28	L	28	ASN	0	0.021	-0.009	9.432	-0.810	-0.810	0.000	0.000	0.000	0.000
29	L	29	VAL	0	0.030	0.023	8.328	1.700	1.700	0.000	0.000	0.000	0.000
30	L	30	GLY	0	-0.019	-0.002	10.933	-0.742	-0.742	0.000	0.000	0.000	0.000
31	L	31	THR	0	0.039	-0.004	14.590	-0.092	-0.092	0.000	0.000	0.000	0.000
32	L	32	TYR	0	-0.035	-0.005	12.458	-0.852	-0.852	0.000	0.000	0.000	0.000
33	L	33	VAL	0	0.021	0.013	12.432	1.770	1.770	0.000	0.000	0.000	0.000
34	L	34	SER	0	-0.029	-0.016	14.255	-1.766	-1.766	0.000	0.000	0.000	0.000
35	L	35	TRP	0	-0.005	-0.009	15.277	1.123	1.123	0.000	0.000	0.000	0.000
36	L	36	TYR	0	0.001	-0.019	14.544	-0.206	-0.206	0.000	0.000	0.000	0.000
37	L	37	GLN	0	0.005	0.005	18.800	0.056	0.056	0.000	0.000	0.000	0.000
38	L	38	GLN	0	-0.023	-0.024	19.478	0.521	0.521	0.000	0.000	0.000	0.000
39	L	39	LYS	1	0.965	0.997	22.142	-10.678	-10.678	0.000	0.000	0.000	0.000
40	L	40	PRO	0	0.060	0.014	25.131	0.334	0.334	0.000	0.000	0.000	0.000
41	L	41	GLY	0	-0.014	-0.004	26.240	-0.300	-0.300	0.000	0.000	0.000	0.000
42	L	42	GLN	0	-0.029	-0.005	25.319	-0.227	-0.227	0.000	0.000	0.000	0.000
43	L	43	SER	0	0.014	0.016	21.642	0.370	0.370	0.000	0.000	0.000	0.000
44	L	44	PRO	0	-0.012	-0.020	17.688	-0.410	-0.410	0.000	0.000	0.000	0.000
45	L	45	VAL	0	0.012	0.022	20.543	-0.158	-0.158	0.000	0.000	0.000	0.000
46	L	46	LEU	0	-0.025	-0.010	18.709	0.356	0.356	0.000	0.000	0.000	0.000
47	L	47	LEU	0	-0.026	-0.007	20.873	-0.664	-0.664	0.000	0.000	0.000	0.000
48	L	48	ILE	0	0.006	-0.003	20.288	-0.557	-0.557	0.000	0.000	0.000	0.000
49	L	49	TYR	0	0.044	0.023	18.395	0.849	0.849	0.000	0.000	0.000	0.000
50	L	50	GLY	0	0.012	0.001	17.596	-0.706	-0.706	0.000	0.000	0.000	0.000
51	L	51	ALA	0	-0.017	-0.003	17.680	-0.591	-0.591	0.000	0.000	0.000	0.000
52	L	52	SER	0	-0.044	-0.037	18.893	-0.469	-0.469	0.000	0.000	0.000	0.000
53	L	53	ASN	0	-0.039	0.005	21.708	-1.053	-1.053	0.000	0.000	0.000	0.000
54	L	54	ARG	1	0.941	0.975	23.229	-9.911	-9.911	0.000	0.000	0.000	0.000
55	L	55	TYR	0	0.002	0.004	23.729	-0.205	-0.205	0.000	0.000	0.000	0.000
56	L	56	THR	0	0.040	-0.002	25.649	-0.331	-0.331	0.000	0.000	0.000	0.000
57	L	57	GLY	0	-0.022	-0.007	28.692	0.166	0.166	0.000	0.000	0.000	0.000
58	L	58	VAL	0	-0.045	0.002	25.575	-0.120	-0.120	0.000	0.000	0.000	0.000
59	L	59	PRO	0	-0.013	-0.002	28.921	-0.227	-0.227	0.000	0.000	0.000	0.000
60	L	60	ASP	-1	-0.844	-0.949	29.851	9.577	9.577	0.000	0.000	0.000	0.000
61	L	61	ARG	1	0.854	0.942	29.820	-9.580	-9.580	0.000	0.000	0.000	0.000
62	L	62	PHE	0	0.005	0.015	25.301	0.126	0.126	0.000	0.000	0.000	0.000
63	L	63	THR	0	-0.022	-0.017	26.181	-0.090	-0.090	0.000	0.000	0.000	0.000
64	L	64	GLY	0	0.038	0.024	22.258	0.259	0.259	0.000	0.000	0.000	0.000
65	L	65	SER	0	-0.011	-0.004	21.805	-0.461	-0.461	0.000	0.000	0.000	0.000
66	L	66	GLY	0	0.042	0.012	19.298	0.481	0.481	0.000	0.000	0.000	0.000
67	L	67	SER	0	-0.021	-0.025	17.361	0.260	0.260	0.000	0.000	0.000	0.000
68	L	68	ALA	0	0.023	0.024	14.798	-0.190	-0.190	0.000	0.000	0.000	0.000
69	L	69	THR	0	-0.006	-0.009	12.045	0.995	0.995	0.000	0.000	0.000	0.000
70	L	70	ASP	-1	-0.869	-0.930	14.097	15.443	15.443	0.000	0.000	0.000	0.000
71	L	71	PHE	0	0.002	0.006	13.624	-0.636	-0.636	0.000	0.000	0.000	0.000
72	L	72	THR	0	-0.028	-0.023	17.833	-0.085	-0.085	0.000	0.000	0.000	0.000
73	L	73	LEU	0	-0.002	0.023	20.343	-0.148	-0.148	0.000	0.000	0.000	0.000
74	L	74	THR	0	0.006	-0.016	21.968	-0.206	-0.206	0.000	0.000	0.000	0.000
75	L	75	ILE	0	-0.024	-0.001	25.421	-0.041	-0.041	0.000	0.000	0.000	0.000
76	L	76	SER	0	-0.017	-0.029	28.176	-0.261	-0.261	0.000	0.000	0.000	0.000
77	L	77	SER	0	0.030	0.013	31.598	-0.289	-0.289	0.000	0.000	0.000	0.000
78	L	78	VAL	0	-0.066	-0.020	29.355	0.054	0.054	0.000	0.000	0.000	0.000
79	L	79	GLN	0	0.035	0.009	31.774	-0.409	-0.409	0.000	0.000	0.000	0.000
80	L	80	ALA	0	0.019	0.005	32.179	0.246	0.246	0.000	0.000	0.000	0.000
81	L	81	ASP	-1	-0.914	-0.963	32.292	9.518	9.518	0.000	0.000	0.000	0.000
82	L	82	ASP	-1	-0.853	-0.932	28.276	10.524	10.524	0.000	0.000	0.000	0.000
83	L	83	ASP	-1	-0.912	-0.938	27.212	11.187	11.187	0.000	0.000	0.000	0.000
84	L	84	ALA	0	-0.018	-0.030	23.847	0.051	0.051	0.000	0.000	0.000	0.000
85	L	85	ASP	-1	-0.898	-0.925	19.519	14.084	14.084	0.000	0.000	0.000	0.000
86	L	86	TYR	0	-0.044	-0.051	19.388	0.085	0.085	0.000	0.000	0.000	0.000
87	L	87	TYR	0	-0.004	0.013	13.935	0.663	0.663	0.000	0.000	0.000	0.000
88	L	89	GLY	0	0.034	0.012	10.425	1.434	1.434	0.000	0.000	0.000	0.000
89	L	90	GLN	0	0.008	0.005	5.547	-6.020	-6.020	0.000	0.000	0.000	0.000
90	L	91	SER	0	-0.012	-0.025	8.901	1.593	1.593	0.000	0.000	0.000	0.000
91	L	92	TYR	0	-0.040	0.001	8.645	-1.483	-1.483	0.000	0.000	0.000	0.000
92	L	93	SER	0	0.002	-0.002	4.836	-1.116	-1.116	0.000	0.000	0.000	0.000
93	L	94	SER	0	-0.042	0.004	6.211	0.420	0.420	0.000	0.000	0.000	0.000
94	L	95	PRO	0	0.038	0.012	2.804	-5.119	-2.027	0.796	-1.534	-2.354	0.014
95	L	96	LEU	0	0.022	-0.005	4.618	0.639	0.705	-0.001	-0.007	-0.058	0.000
96	L	97	THR	0	-0.038	-0.013	2.854	0.355	1.071	0.098	-0.182	-0.633	0.001
97	L	98	PHE	0	0.002	-0.018	6.329	-4.481	-4.481	0.000	0.000	0.000	0.000
98	L	99	GLY	0	0.011	0.019	8.293	1.827	1.827	0.000	0.000	0.000	0.000
99	L	100	GLY	0	-0.027	-0.030	10.561	-0.243	-0.243	0.000	0.000	0.000	0.000
100	L	101	GLY	0	-0.023	-0.008	12.683	-1.000	-1.000	0.000	0.000	0.000	0.000
101	L	102	THR	0	-0.098	-0.073	15.877	0.098	0.098	0.000	0.000	0.000	0.000
102	L	103	LYS	1	0.950	0.989	19.204	-12.002	-12.002	0.000	0.000	0.000	0.000
103	L	104	LEU	0	-0.060	-0.029	22.392	-0.201	-0.201	0.000	0.000	0.000	0.000
104	L	105	GLU	-1	-0.894	-0.956	25.443	10.495	10.495	0.000	0.000	0.000	0.000
105	L	106	LEU	0	0.026	0.004	28.780	-0.122	-0.122	0.000	0.000	0.000	0.000
106	L	107	LYS	1	0.890	0.957	32.254	-8.958	-8.958	0.000	0.000	0.000	0.000
107	L	108	ARG	1	0.853	0.903	34.986	-7.757	-7.757	0.000	0.000	0.000	0.000
108	L	109	ALA	0	-0.003	0.003	38.611	-0.025	-0.025	0.000	0.000	0.000	0.000
109	L	110	ASP	-1	-0.869	-0.940	41.466	7.507	7.507	0.000	0.000	0.000	0.000
110	L	111	ALA	0	-0.034	-0.022	42.715	-0.157	-0.157	0.000	0.000	0.000	0.000
111	L	112	ALA	0	0.033	0.014	43.624	0.126	0.126	0.000	0.000	0.000	0.000
112	L	113	PRO	0	-0.022	0.005	43.647	0.006	0.006	0.000	0.000	0.000	0.000
113	L	114	THR	0	0.012	0.018	45.443	-0.220	-0.220	0.000	0.000	0.000	0.000
114	L	115	SER	0	-0.018	-0.017	46.476	0.140	0.140	0.000	0.000	0.000	0.000
115	L	116	SER	0	-0.015	-0.008	47.700	-0.195	-0.195	0.000	0.000	0.000	0.000
116	L	117	ILE	0	-0.024	-0.008	48.092	0.139	0.139	0.000	0.000	0.000	0.000
117	L	118	PHE	0	-0.006	-0.008	46.655	-0.095	-0.095	0.000	0.000	0.000	0.000
118	L	119	PRO	0	-0.003	0.000	49.959	0.098	0.098	0.000	0.000	0.000	0.000
119	L	120	PRO	0	0.000	0.007	50.152	0.074	0.074	0.000	0.000	0.000	0.000
120	L	121	SER	0	0.051	0.034	49.826	-0.119	-0.119	0.000	0.000	0.000	0.000
121	L	122	SER	0	0.009	-0.009	52.010	-0.028	-0.028	0.000	0.000	0.000	0.000
122	L	123	GLU	-1	-0.836	-0.944	50.583	6.181	6.181	0.000	0.000	0.000	0.000
123	L	124	GLN	0	0.022	0.011	46.151	-0.044	-0.044	0.000	0.000	0.000	0.000
124	L	125	LEU	0	0.022	0.030	50.119	0.001	0.001	0.000	0.000	0.000	0.000
125	L	126	SER	0	-0.006	0.004	53.195	-0.099	-0.099	0.000	0.000	0.000	0.000
126	L	127	SER	0	-0.101	-0.065	49.012	0.019	0.019	0.000	0.000	0.000	0.000
127	L	128	GLY	0	-0.032	-0.018	50.431	0.046	0.046	0.000	0.000	0.000	0.000
128	L	129	GLY	0	-0.023	-0.007	48.575	0.019	0.019	0.000	0.000	0.000	0.000
129	L	130	ALA	0	0.016	-0.008	49.109	-0.092	-0.092	0.000	0.000	0.000	0.000
130	L	131	SER	0	-0.022	0.009	44.892	0.058	0.058	0.000	0.000	0.000	0.000
131	L	132	VAL	0	-0.008	0.010	47.233	-0.090	-0.090	0.000	0.000	0.000	0.000
132	L	133	VAL	0	0.016	0.010	43.806	0.142	0.142	0.000	0.000	0.000	0.000
133	L	134	CYS	0	-0.055	-0.014	45.068	-0.055	-0.055	0.000	0.000	0.000	0.000
134	L	135	PHE	0	0.013	-0.009	40.258	0.175	0.175	0.000	0.000	0.000	0.000
135	L	136	LEU	0	-0.008	-0.012	42.111	-0.202	-0.202	0.000	0.000	0.000	0.000
136	L	137	ASN	0	0.067	0.024	41.744	0.430	0.430	0.000	0.000	0.000	0.000
137	L	138	SER	0	0.053	0.023	41.095	-0.216	-0.216	0.000	0.000	0.000	0.000
138	L	139	PHE	0	-0.039	0.003	38.346	-0.146	-0.146	0.000	0.000	0.000	0.000
139	L	140	TYR	0	0.051	0.026	34.488	0.212	0.212	0.000	0.000	0.000	0.000
140	L	141	PRO	0	0.014	0.002	36.904	-0.208	-0.208	0.000	0.000	0.000	0.000
141	L	142	LYS	1	1.009	1.009	30.110	-10.215	-10.215	0.000	0.000	0.000	0.000
142	L	143	SER	0	-0.061	-0.021	36.073	-0.065	-0.065	0.000	0.000	0.000	0.000
143	L	144	ILE	0	0.051	0.022	37.404	-0.208	-0.208	0.000	0.000	0.000	0.000
144	L	145	ALA	0	-0.006	0.005	39.623	0.159	0.159	0.000	0.000	0.000	0.000
145	L	146	VAL	0	0.035	0.016	42.139	-0.185	-0.185	0.000	0.000	0.000	0.000
146	L	147	LYS	1	0.860	0.933	44.163	-6.616	-6.616	0.000	0.000	0.000	0.000
147	L	148	TRP	0	0.037	0.016	44.613	-0.201	-0.201	0.000	0.000	0.000	0.000
148	L	149	LYS	1	0.836	0.914	48.941	-6.086	-6.086	0.000	0.000	0.000	0.000
149	L	150	VAL	0	0.002	-0.002	52.220	0.003	0.003	0.000	0.000	0.000	0.000
150	L	151	ASP	-1	-0.774	-0.889	54.803	5.368	5.368	0.000	0.000	0.000	0.000
151	L	152	GLY	0	0.006	0.004	57.198	-0.064	-0.064	0.000	0.000	0.000	0.000
152	L	153	SER	0	-0.011	0.005	55.393	0.005	0.005	0.000	0.000	0.000	0.000
153	L	154	LYN	0	0.006	-0.005	47.421	0.098	0.098	0.000	0.000	0.000	0.000
154	L	155	ARG	1	0.863	0.949	47.844	-6.629	-6.629	0.000	0.000	0.000	0.000
155	L	156	ALA	0	0.043	0.012	44.611	0.071	0.071	0.000	0.000	0.000	0.000
156	L	157	ASN	0	-0.024	-0.007	43.891	0.277	0.277	0.000	0.000	0.000	0.000
157	L	158	GLY	0	0.036	0.004	43.104	-0.153	-0.153	0.000	0.000	0.000	0.000
158	L	159	THR	0	0.005	0.006	41.443	-0.122	-0.122	0.000	0.000	0.000	0.000
159	L	160	ALA	0	-0.002	0.009	37.799	0.167	0.167	0.000	0.000	0.000	0.000
160	L	161	ASN	0	0.024	0.015	37.287	-0.319	-0.319	0.000	0.000	0.000	0.000
161	L	162	SER	0	0.011	0.008	33.901	0.334	0.334	0.000	0.000	0.000	0.000
162	L	163	TRP	0	-0.025	-0.023	32.954	-0.225	-0.225	0.000	0.000	0.000	0.000
163	L	164	THR	0	0.005	0.019	33.057	0.109	0.109	0.000	0.000	0.000	0.000
164	L	165	ASP	-1	-0.932	-0.972	28.264	10.850	10.850	0.000	0.000	0.000	0.000
165	L	166	GLN	0	-0.061	-0.037	31.004	-0.108	-0.108	0.000	0.000	0.000	0.000
166	L	167	ASP	-1	-0.809	-0.907	32.569	8.492	8.492	0.000	0.000	0.000	0.000
167	L	168	SER	0	0.005	-0.017	31.914	0.050	0.050	0.000	0.000	0.000	0.000
168	L	169	ALA	0	-0.014	0.013	34.181	-0.021	-0.021	0.000	0.000	0.000	0.000
169	L	170	SER	0	-0.053	-0.027	37.721	-0.117	-0.117	0.000	0.000	0.000	0.000
170	L	171	SER	0	0.044	0.024	35.157	-0.178	-0.178	0.000	0.000	0.000	0.000
171	L	172	THR	0	-0.075	-0.023	36.261	0.030	0.030	0.000	0.000	0.000	0.000
172	L	173	TYR	0	0.001	-0.007	31.110	0.106	0.106	0.000	0.000	0.000	0.000
173	L	174	SER	0	0.021	-0.006	36.865	-0.261	-0.261	0.000	0.000	0.000	0.000
174	L	175	MET	0	-0.078	0.002	37.072	0.274	0.274	0.000	0.000	0.000	0.000
175	L	176	SER	0	0.016	-0.006	38.620	-0.247	-0.247	0.000	0.000	0.000	0.000
176	L	177	SER	0	-0.002	-0.011	39.498	0.126	0.126	0.000	0.000	0.000	0.000
177	L	178	THR	0	0.022	-0.003	41.121	-0.227	-0.227	0.000	0.000	0.000	0.000
178	L	179	LEU	0	-0.008	0.014	42.855	0.092	0.092	0.000	0.000	0.000	0.000
179	L	180	THR	0	0.035	0.013	43.460	-0.107	-0.107	0.000	0.000	0.000	0.000
180	L	181	LEU	0	-0.086	-0.058	45.975	-0.032	-0.032	0.000	0.000	0.000	0.000
181	L	182	THR	0	0.051	0.025	49.136	0.045	0.045	0.000	0.000	0.000	0.000
182	L	183	LYS	1	0.996	0.988	51.139	-5.838	-5.838	0.000	0.000	0.000	0.000
183	L	184	ASP	-1	-0.834	-0.912	54.058	5.577	5.577	0.000	0.000	0.000	0.000
184	L	185	LYS	1	0.804	0.905	49.480	-6.476	-6.476	0.000	0.000	0.000	0.000
185	L	186	TYR	0	0.045	0.006	53.157	-0.039	-0.039	0.000	0.000	0.000	0.000
186	L	187	GLU	-1	-0.858	-0.949	54.966	5.442	5.442	0.000	0.000	0.000	0.000
187	L	188	ARG	1	0.869	0.966	57.089	-5.670	-5.670	0.000	0.000	0.000	0.000
188	L	189	HIS	1	0.784	0.905	56.111	-5.646	-5.646	0.000	0.000	0.000	0.000
189	L	190	ASN	0	0.060	0.024	59.244	0.047	0.047	0.000	0.000	0.000	0.000
190	L	191	SER	0	-0.013	0.006	58.277	0.019	0.019	0.000	0.000	0.000	0.000
191	L	192	TYR	0	-0.034	-0.012	52.372	0.116	0.116	0.000	0.000	0.000	0.000
192	L	193	THR	0	-0.017	-0.011	52.891	-0.051	-0.051	0.000	0.000	0.000	0.000
193	L	195	GLU	-1	-0.860	-0.944	48.954	6.003	6.003	0.000	0.000	0.000	0.000
194	L	196	ALA	0	0.035	0.014	45.348	0.158	0.158	0.000	0.000	0.000	0.000
195	L	197	THR	0	-0.039	-0.003	44.302	-0.138	-0.138	0.000	0.000	0.000	0.000
196	L	198	HIS	0	0.078	0.014	40.498	0.006	0.006	0.000	0.000	0.000	0.000
197	L	199	LYS	1	0.961	0.981	40.824	-7.582	-7.582	0.000	0.000	0.000	0.000
198	L	200	THR	0	-0.030	-0.022	44.449	-0.148	-0.148	0.000	0.000	0.000	0.000
199	L	201	SER	0	-0.026	-0.006	46.771	-0.108	-0.108	0.000	0.000	0.000	0.000
200	L	202	SER	0	-0.012	0.002	49.097	0.078	0.078	0.000	0.000	0.000	0.000
201	L	203	SER	0	0.005	0.007	51.341	-0.016	-0.016	0.000	0.000	0.000	0.000
202	L	204	PRO	0	-0.024	-0.017	49.739	0.069	0.069	0.000	0.000	0.000	0.000
203	L	205	VAL	0	0.036	0.020	49.048	-0.139	-0.139	0.000	0.000	0.000	0.000
204	L	206	VAL	0	-0.007	-0.007	50.212	0.110	0.110	0.000	0.000	0.000	0.000
205	L	207	LYS	1	0.942	0.969	50.964	-6.019	-6.019	0.000	0.000	0.000	0.000
206	L	208	SER	0	-0.033	-0.026	52.698	0.041	0.041	0.000	0.000	0.000	0.000
207	L	209	PHE	0	0.034	0.018	52.458	-0.013	-0.013	0.000	0.000	0.000	0.000
208	L	210	ASN	0	0.062	0.025	56.998	0.026	0.026	0.000	0.000	0.000	0.000
209	L	211	ARG	1	0.971	0.964	57.833	-5.349	-5.349	0.000	0.000	0.000	0.000
210	L	212	ASN	0	-0.077	-0.036	59.722	0.037	0.037	0.000	0.000	0.000	0.000
211	L	213	GLU	-1	-0.909	-0.955	61.635	5.037	5.037	0.000	0.000	0.000	0.000
212	L	214	CYS	0	-0.074	-0.010	57.468	0.028	0.028	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(L:1:ASP)