FMO DATABASE

FMODB ID: MVZMZ

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

Total energy (hartree)

FMO2-HF: Electronic energy	-2079304.833704
FMO2-HF: Nuclear repulsion	1997237.244507
FMO2-HF: Total energy	-82067.589197
FMO2-MP2: Total energy	-82302.828879

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.
-3.555	1.694	2.147	-2.752	-4.643	0.026

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 : -0.923 / 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	0.029	0.025	3.868	-0.808	0.828	-0.009	-0.692	-0.934	0.004
4	L	4	MET	0	-0.024	0.006	5.469	-4.022	-4.022	0.000	0.000	0.000	0.000
5	L	5	THR	0	-0.014	-0.017	8.590	-0.062	-0.062	0.000	0.000	0.000	0.000
6	L	6	GLN	0	-0.008	-0.034	11.424	0.276	0.276	0.000	0.000	0.000	0.000
7	L	7	SER	0	-0.029	0.003	14.933	-0.223	-0.223	0.000	0.000	0.000	0.000
8	L	8	PRO	0	0.042	0.016	17.889	-0.211	-0.211	0.000	0.000	0.000	0.000
9	L	9	LYS	1	0.903	0.960	16.310	-16.729	-16.729	0.000	0.000	0.000	0.000
10	L	10	SER	0	-0.024	-0.018	19.616	0.007	0.007	0.000	0.000	0.000	0.000
11	L	11	MET	0	0.004	0.006	23.188	-0.176	-0.176	0.000	0.000	0.000	0.000
12	L	12	GLY	0	0.050	0.029	26.111	-0.035	-0.035	0.000	0.000	0.000	0.000
13	L	13	MET	0	-0.066	-0.029	28.982	-0.203	-0.203	0.000	0.000	0.000	0.000
14	L	14	SER	0	0.007	-0.018	31.912	-0.047	-0.047	0.000	0.000	0.000	0.000
15	L	15	VAL	0	-0.010	-0.013	34.624	0.143	0.143	0.000	0.000	0.000	0.000
16	L	16	GLY	0	-0.003	0.014	35.594	-0.263	-0.263	0.000	0.000	0.000	0.000
17	L	17	GLU	-1	-0.803	-0.861	33.191	8.876	8.876	0.000	0.000	0.000	0.000
18	L	18	ALA	0	0.019	0.020	32.063	0.215	0.215	0.000	0.000	0.000	0.000
19	L	19	VAL	0	-0.011	-0.014	26.656	0.047	0.047	0.000	0.000	0.000	0.000
20	L	20	THR	0	-0.027	-0.017	23.805	0.061	0.061	0.000	0.000	0.000	0.000
21	L	21	LEU	0	0.010	0.025	20.262	0.039	0.039	0.000	0.000	0.000	0.000
22	L	22	ASN	0	-0.077	-0.069	18.777	-0.002	-0.002	0.000	0.000	0.000	0.000
23	L	23	CYS	0	-0.043	-0.017	13.290	0.248	0.248	0.000	0.000	0.000	0.000
24	L	24	LYS	1	0.807	0.903	13.477	-16.617	-16.617	0.000	0.000	0.000	0.000
25	L	25	ALA	0	0.035	0.017	9.174	1.364	1.364	0.000	0.000	0.000	0.000
26	L	26	SER	0	0.012	0.007	6.350	-0.657	-0.657	0.000	0.000	0.000	0.000
27	L	27	GLU	-1	-0.948	-0.973	5.399	35.186	35.186	0.000	0.000	0.000	0.000
28	L	28	ASN	0	-0.011	-0.012	9.407	-1.107	-1.107	0.000	0.000	0.000	0.000
29	L	29	VAL	0	0.044	0.016	8.632	1.877	1.877	0.000	0.000	0.000	0.000
30	L	30	GLY	0	-0.004	-0.004	11.258	-0.805	-0.805	0.000	0.000	0.000	0.000
31	L	31	THR	0	0.027	0.000	15.029	-0.463	-0.463	0.000	0.000	0.000	0.000
32	L	32	TYR	0	-0.021	0.013	12.598	-0.752	-0.752	0.000	0.000	0.000	0.000
33	L	33	VAL	0	0.020	0.005	11.960	1.978	1.978	0.000	0.000	0.000	0.000
34	L	34	SER	0	-0.027	-0.012	13.909	-1.563	-1.563	0.000	0.000	0.000	0.000
35	L	35	TRP	0	-0.014	-0.006	15.169	1.286	1.286	0.000	0.000	0.000	0.000
36	L	36	TYR	0	0.014	-0.002	14.324	-0.970	-0.970	0.000	0.000	0.000	0.000
37	L	37	GLN	0	-0.009	-0.010	19.374	-0.032	-0.032	0.000	0.000	0.000	0.000
38	L	38	GLN	0	-0.009	-0.025	19.342	0.777	0.777	0.000	0.000	0.000	0.000
39	L	39	LYS	1	0.888	0.956	22.583	-10.760	-10.760	0.000	0.000	0.000	0.000
40	L	40	PRO	0	0.056	0.019	25.596	0.304	0.304	0.000	0.000	0.000	0.000
41	L	41	GLY	0	-0.018	-0.001	26.484	-0.318	-0.318	0.000	0.000	0.000	0.000
42	L	42	GLN	0	-0.052	-0.016	25.681	-0.239	-0.239	0.000	0.000	0.000	0.000
43	L	43	SER	0	0.019	0.016	21.709	0.312	0.312	0.000	0.000	0.000	0.000
44	L	44	PRO	0	-0.014	-0.017	17.584	-0.405	-0.405	0.000	0.000	0.000	0.000
45	L	45	VAL	0	-0.011	0.009	20.523	-0.242	-0.242	0.000	0.000	0.000	0.000
46	L	46	LEU	0	-0.021	-0.007	18.527	0.316	0.316	0.000	0.000	0.000	0.000
47	L	47	LEU	0	-0.022	-0.006	20.993	-0.678	-0.678	0.000	0.000	0.000	0.000
48	L	48	ILE	0	-0.009	-0.009	20.369	-0.605	-0.605	0.000	0.000	0.000	0.000
49	L	49	TYR	0	0.034	0.012	18.247	1.005	1.005	0.000	0.000	0.000	0.000
50	L	50	GLY	0	0.032	0.023	17.489	-0.747	-0.747	0.000	0.000	0.000	0.000
51	L	51	ALA	0	-0.004	-0.004	17.556	-0.677	-0.677	0.000	0.000	0.000	0.000
52	L	52	SER	0	-0.016	-0.022	18.751	-0.128	-0.128	0.000	0.000	0.000	0.000
53	L	53	ASN	0	-0.095	-0.031	21.399	-1.109	-1.109	0.000	0.000	0.000	0.000
54	L	54	ARG	1	0.835	0.909	23.004	-9.827	-9.827	0.000	0.000	0.000	0.000
55	L	55	TYR	0	0.005	0.001	23.289	-0.103	-0.103	0.000	0.000	0.000	0.000
56	L	56	THR	0	0.024	-0.005	25.293	-0.371	-0.371	0.000	0.000	0.000	0.000
57	L	57	GLY	0	-0.016	-0.001	28.583	0.128	0.128	0.000	0.000	0.000	0.000
58	L	58	VAL	0	-0.034	0.005	25.522	-0.173	-0.173	0.000	0.000	0.000	0.000
59	L	59	PRO	0	0.004	0.003	28.939	-0.181	-0.181	0.000	0.000	0.000	0.000
60	L	60	ASP	-1	-0.796	-0.924	30.281	9.691	9.691	0.000	0.000	0.000	0.000
61	L	61	ARG	1	0.735	0.858	29.939	-9.798	-9.798	0.000	0.000	0.000	0.000
62	L	62	PHE	0	0.027	0.022	25.784	0.177	0.177	0.000	0.000	0.000	0.000
63	L	63	THR	0	-0.005	-0.002	26.298	-0.164	-0.164	0.000	0.000	0.000	0.000
64	L	64	GLY	0	0.046	0.015	22.167	0.310	0.310	0.000	0.000	0.000	0.000
65	L	65	SER	0	-0.040	-0.013	21.493	-0.530	-0.530	0.000	0.000	0.000	0.000
66	L	66	GLY	0	0.066	0.023	18.941	0.538	0.538	0.000	0.000	0.000	0.000
67	L	67	SER	0	-0.025	-0.032	17.337	-0.221	-0.221	0.000	0.000	0.000	0.000
68	L	68	ALA	0	0.010	0.018	15.055	-0.046	-0.046	0.000	0.000	0.000	0.000
69	L	69	THR	0	0.014	0.005	12.184	1.161	1.161	0.000	0.000	0.000	0.000
70	L	70	ASP	-1	-0.769	-0.863	14.046	16.083	16.083	0.000	0.000	0.000	0.000
71	L	71	PHE	0	0.038	0.024	13.754	-0.580	-0.580	0.000	0.000	0.000	0.000
72	L	72	THR	0	-0.028	-0.015	17.894	0.141	0.141	0.000	0.000	0.000	0.000
73	L	73	LEU	0	0.009	0.028	20.526	0.038	0.038	0.000	0.000	0.000	0.000
74	L	74	THR	0	-0.005	-0.025	22.232	-0.019	-0.019	0.000	0.000	0.000	0.000
75	L	75	ILE	0	-0.009	-0.004	25.657	-0.082	-0.082	0.000	0.000	0.000	0.000
76	L	76	SER	0	0.011	-0.011	28.657	-0.148	-0.148	0.000	0.000	0.000	0.000
77	L	77	SER	0	-0.005	-0.014	32.083	-0.358	-0.358	0.000	0.000	0.000	0.000
78	L	78	VAL	0	-0.022	0.016	29.465	0.152	0.152	0.000	0.000	0.000	0.000
79	L	79	GLN	0	0.016	-0.005	32.187	-0.390	-0.390	0.000	0.000	0.000	0.000
80	L	80	ALA	0	0.039	0.015	32.783	0.249	0.249	0.000	0.000	0.000	0.000
81	L	81	ASP	-1	-0.822	-0.901	31.927	9.942	9.942	0.000	0.000	0.000	0.000
82	L	82	ASP	-1	-0.775	-0.865	28.711	10.704	10.704	0.000	0.000	0.000	0.000
83	L	83	ASP	-1	-0.805	-0.894	27.698	11.376	11.376	0.000	0.000	0.000	0.000
84	L	84	ALA	0	-0.002	-0.013	24.140	0.023	0.023	0.000	0.000	0.000	0.000
85	L	85	ASP	-1	-0.822	-0.882	19.641	14.926	14.926	0.000	0.000	0.000	0.000
86	L	86	TYR	0	-0.044	-0.034	19.871	-0.154	-0.154	0.000	0.000	0.000	0.000
87	L	87	TYR	0	-0.036	-0.016	14.107	0.755	0.755	0.000	0.000	0.000	0.000
88	L	89	GLY	0	0.045	0.011	10.516	1.486	1.486	0.000	0.000	0.000	0.000
89	L	90	GLN	0	-0.021	-0.015	5.250	-6.143	-6.143	0.000	0.000	0.000	0.000
90	L	91	SER	0	0.015	-0.008	8.896	1.587	1.587	0.000	0.000	0.000	0.000
91	L	92	TYR	0	-0.042	0.003	8.800	-2.640	-2.640	0.000	0.000	0.000	0.000
92	L	93	SER	0	0.001	-0.003	5.663	-1.130	-1.130	0.000	0.000	0.000	0.000
93	L	94	SER	0	-0.035	-0.006	6.244	-0.325	-0.325	0.000	0.000	0.000	0.000
94	L	95	PRO	0	0.053	0.026	2.690	-6.561	-3.720	2.117	-1.848	-3.111	0.021
95	L	96	LEU	0	-0.008	-0.005	4.421	-0.419	-0.356	-0.001	-0.015	-0.046	0.000
96	L	97	THR	0	-0.045	-0.025	3.337	0.282	0.991	0.040	-0.197	-0.552	0.001
97	L	98	PHE	0	0.011	-0.015	6.505	-4.852	-4.852	0.000	0.000	0.000	0.000
98	L	99	GLY	0	0.017	0.022	8.514	1.855	1.855	0.000	0.000	0.000	0.000
99	L	100	GLY	0	-0.017	-0.020	10.928	-0.383	-0.383	0.000	0.000	0.000	0.000
100	L	101	GLY	0	0.024	0.011	12.631	-1.093	-1.093	0.000	0.000	0.000	0.000
101	L	102	THR	0	-0.085	-0.056	15.947	0.081	0.081	0.000	0.000	0.000	0.000
102	L	103	LYS	1	0.820	0.920	19.284	-11.894	-11.894	0.000	0.000	0.000	0.000
103	L	104	LEU	0	-0.045	-0.020	22.581	-0.156	-0.156	0.000	0.000	0.000	0.000
104	L	105	GLU	-1	-0.770	-0.849	25.820	10.503	10.503	0.000	0.000	0.000	0.000
105	L	106	LEU	0	0.002	-0.011	29.174	-0.081	-0.081	0.000	0.000	0.000	0.000
106	L	107	LYS	1	0.778	0.886	32.586	-9.067	-9.067	0.000	0.000	0.000	0.000
107	L	108	ARG	1	0.837	0.899	35.082	-7.817	-7.817	0.000	0.000	0.000	0.000
108	L	109	ALA	0	0.038	0.023	38.770	-0.016	-0.016	0.000	0.000	0.000	0.000
109	L	110	ASP	-1	-0.787	-0.875	41.656	7.483	7.483	0.000	0.000	0.000	0.000
110	L	111	ALA	0	-0.007	-0.010	42.551	-0.120	-0.120	0.000	0.000	0.000	0.000
111	L	112	ALA	0	0.043	0.024	43.554	0.125	0.125	0.000	0.000	0.000	0.000
112	L	113	PRO	0	-0.023	0.000	43.743	0.010	0.010	0.000	0.000	0.000	0.000
113	L	114	THR	0	0.015	0.010	45.389	-0.220	-0.220	0.000	0.000	0.000	0.000
114	L	115	SER	0	0.008	0.002	46.600	0.122	0.122	0.000	0.000	0.000	0.000
115	L	116	SER	0	-0.041	-0.029	47.732	-0.189	-0.189	0.000	0.000	0.000	0.000
116	L	117	ILE	0	-0.039	-0.017	48.036	0.140	0.140	0.000	0.000	0.000	0.000
117	L	118	PHE	0	0.017	0.007	46.637	-0.097	-0.097	0.000	0.000	0.000	0.000
118	L	119	PRO	0	0.021	0.010	49.939	0.099	0.099	0.000	0.000	0.000	0.000
119	L	120	PRO	0	-0.020	0.010	49.878	0.087	0.087	0.000	0.000	0.000	0.000
120	L	121	SER	0	0.006	-0.024	50.292	-0.109	-0.109	0.000	0.000	0.000	0.000
121	L	122	SER	0	0.032	-0.013	52.073	-0.021	-0.021	0.000	0.000	0.000	0.000
122	L	123	GLU	-1	-0.807	-0.857	50.276	6.197	6.197	0.000	0.000	0.000	0.000
123	L	124	GLN	0	0.043	0.028	45.912	-0.043	-0.043	0.000	0.000	0.000	0.000
124	L	125	LEU	0	0.018	0.015	49.939	-0.003	-0.003	0.000	0.000	0.000	0.000
125	L	126	SER	0	-0.036	-0.030	53.209	-0.096	-0.096	0.000	0.000	0.000	0.000
126	L	127	SER	0	-0.102	-0.051	49.019	0.027	0.027	0.000	0.000	0.000	0.000
127	L	128	GLY	0	0.049	0.028	50.280	0.068	0.068	0.000	0.000	0.000	0.000
128	L	129	GLY	0	-0.052	-0.024	48.430	0.019	0.019	0.000	0.000	0.000	0.000
129	L	130	ALA	0	0.007	-0.020	48.889	-0.101	-0.101	0.000	0.000	0.000	0.000
130	L	131	SER	0	-0.040	-0.024	44.607	0.029	0.029	0.000	0.000	0.000	0.000
131	L	132	VAL	0	0.005	0.017	46.910	-0.053	-0.053	0.000	0.000	0.000	0.000
132	L	133	VAL	0	0.002	0.003	43.686	0.156	0.156	0.000	0.000	0.000	0.000
133	L	134	CYS	0	-0.058	-0.024	44.934	-0.061	-0.061	0.000	0.000	0.000	0.000
134	L	135	PHE	0	0.009	0.000	40.318	0.197	0.197	0.000	0.000	0.000	0.000
135	L	136	LEU	0	-0.011	-0.005	42.219	-0.218	-0.218	0.000	0.000	0.000	0.000
136	L	137	ASN	0	0.042	0.009	41.730	0.382	0.382	0.000	0.000	0.000	0.000
137	L	138	SER	0	0.027	0.008	41.099	-0.216	-0.216	0.000	0.000	0.000	0.000
138	L	139	PHE	0	-0.015	0.004	38.171	-0.141	-0.141	0.000	0.000	0.000	0.000
139	L	140	TYR	0	0.046	0.010	34.643	0.171	0.171	0.000	0.000	0.000	0.000
140	L	141	PRO	0	-0.004	-0.001	36.641	-0.222	-0.222	0.000	0.000	0.000	0.000
141	L	142	LYS	1	0.905	0.930	29.289	-10.543	-10.543	0.000	0.000	0.000	0.000
142	L	143	SER	0	-0.041	-0.003	35.737	-0.007	-0.007	0.000	0.000	0.000	0.000
143	L	144	ILE	0	0.008	0.002	37.026	-0.228	-0.228	0.000	0.000	0.000	0.000
144	L	145	ALA	0	-0.004	0.011	39.116	0.174	0.174	0.000	0.000	0.000	0.000
145	L	146	VAL	0	0.026	0.000	41.603	-0.187	-0.187	0.000	0.000	0.000	0.000
146	L	147	LYS	1	0.838	0.912	43.581	-6.622	-6.622	0.000	0.000	0.000	0.000
147	L	148	TRP	0	0.042	0.005	44.574	-0.142	-0.142	0.000	0.000	0.000	0.000
148	L	149	LYS	1	0.773	0.860	48.879	-6.022	-6.022	0.000	0.000	0.000	0.000
149	L	150	VAL	0	0.013	0.006	52.020	0.027	0.027	0.000	0.000	0.000	0.000
150	L	151	ASP	-1	-0.751	-0.842	54.731	5.375	5.375	0.000	0.000	0.000	0.000
151	L	152	GLY	0	0.022	0.017	57.148	-0.061	-0.061	0.000	0.000	0.000	0.000
152	L	153	SER	0	-0.021	-0.003	55.231	0.033	0.033	0.000	0.000	0.000	0.000
153	L	154	LYN	0	0.053	0.037	47.753	0.108	0.108	0.000	0.000	0.000	0.000
154	L	155	ARG	1	0.794	0.895	46.902	-6.710	-6.710	0.000	0.000	0.000	0.000
155	L	156	ALA	0	0.011	0.005	44.152	0.068	0.068	0.000	0.000	0.000	0.000
156	L	157	ASN	0	0.054	0.025	43.620	0.258	0.258	0.000	0.000	0.000	0.000
157	L	158	GLY	0	0.055	0.025	42.721	-0.181	-0.181	0.000	0.000	0.000	0.000
158	L	159	THR	0	-0.004	0.005	41.846	-0.110	-0.110	0.000	0.000	0.000	0.000
159	L	160	ALA	0	-0.012	0.011	37.801	0.162	0.162	0.000	0.000	0.000	0.000
160	L	161	ASN	0	0.009	0.005	37.165	-0.351	-0.351	0.000	0.000	0.000	0.000
161	L	162	SER	0	0.016	0.014	33.991	0.327	0.327	0.000	0.000	0.000	0.000
162	L	163	TRP	0	0.003	-0.009	33.090	-0.314	-0.314	0.000	0.000	0.000	0.000
163	L	164	THR	0	-0.018	-0.012	33.070	0.114	0.114	0.000	0.000	0.000	0.000
164	L	165	ASP	-1	-0.872	-0.940	28.347	11.120	11.120	0.000	0.000	0.000	0.000
165	L	166	GLN	0	-0.038	-0.014	30.960	-0.117	-0.117	0.000	0.000	0.000	0.000
166	L	167	ASP	-1	-0.787	-0.853	32.764	8.479	8.479	0.000	0.000	0.000	0.000
167	L	168	SER	0	0.000	-0.007	32.199	-0.023	-0.023	0.000	0.000	0.000	0.000
168	L	169	ALA	0	-0.036	-0.005	34.490	-0.044	-0.044	0.000	0.000	0.000	0.000
169	L	170	SER	0	-0.061	-0.063	38.252	-0.127	-0.127	0.000	0.000	0.000	0.000
170	L	171	SER	0	0.006	-0.001	35.231	-0.157	-0.157	0.000	0.000	0.000	0.000
171	L	172	THR	0	-0.068	-0.023	36.553	0.049	0.049	0.000	0.000	0.000	0.000
172	L	173	TYR	0	-0.013	-0.036	31.816	0.126	0.126	0.000	0.000	0.000	0.000
173	L	174	SER	0	0.008	0.002	37.040	-0.295	-0.295	0.000	0.000	0.000	0.000
174	L	175	MET	0	-0.058	0.000	37.097	0.242	0.242	0.000	0.000	0.000	0.000
175	L	176	SER	0	0.001	0.002	38.562	-0.221	-0.221	0.000	0.000	0.000	0.000
176	L	177	SER	0	-0.015	-0.019	39.357	0.132	0.132	0.000	0.000	0.000	0.000
177	L	178	THR	0	0.032	0.002	41.327	-0.199	-0.199	0.000	0.000	0.000	0.000
178	L	179	LEU	0	-0.008	0.020	42.909	0.109	0.109	0.000	0.000	0.000	0.000
179	L	180	THR	0	0.028	0.016	43.526	-0.122	-0.122	0.000	0.000	0.000	0.000
180	L	181	LEU	0	-0.083	-0.038	45.961	-0.047	-0.047	0.000	0.000	0.000	0.000
181	L	182	THR	0	0.047	0.017	48.823	0.082	0.082	0.000	0.000	0.000	0.000
182	L	183	LYS	1	0.864	0.919	51.055	-5.703	-5.703	0.000	0.000	0.000	0.000
183	L	184	ASP	-1	-0.784	-0.892	54.071	5.642	5.642	0.000	0.000	0.000	0.000
184	L	185	LYS	1	0.812	0.922	49.570	-6.500	-6.500	0.000	0.000	0.000	0.000
185	L	186	TYR	0	0.056	0.021	53.195	-0.008	-0.008	0.000	0.000	0.000	0.000
186	L	187	GLU	-1	-0.789	-0.901	55.046	5.481	5.481	0.000	0.000	0.000	0.000
187	L	188	ARG	1	0.822	0.912	57.461	-5.668	-5.668	0.000	0.000	0.000	0.000
188	L	189	HIS	1	0.838	0.899	56.385	-5.620	-5.620	0.000	0.000	0.000	0.000
189	L	190	ASN	0	0.046	0.042	59.015	0.053	0.053	0.000	0.000	0.000	0.000
190	L	191	SER	0	0.000	-0.002	58.306	0.019	0.019	0.000	0.000	0.000	0.000
191	L	192	TYR	0	-0.040	-0.027	52.654	0.120	0.120	0.000	0.000	0.000	0.000
192	L	193	THR	0	-0.018	-0.021	52.787	-0.032	-0.032	0.000	0.000	0.000	0.000
193	L	195	GLU	-1	-0.794	-0.895	48.397	6.027	6.027	0.000	0.000	0.000	0.000
194	L	196	ALA	0	0.031	0.015	44.981	0.145	0.145	0.000	0.000	0.000	0.000
195	L	197	THR	0	-0.030	-0.017	44.564	-0.158	-0.158	0.000	0.000	0.000	0.000
196	L	198	HIS	0	0.071	0.027	40.405	0.006	0.006	0.000	0.000	0.000	0.000
197	L	199	LYS	1	0.820	0.904	41.223	-7.557	-7.557	0.000	0.000	0.000	0.000
198	L	200	THR	0	-0.012	-0.024	44.384	-0.124	-0.124	0.000	0.000	0.000	0.000
199	L	201	SER	0	-0.020	-0.012	46.760	-0.118	-0.118	0.000	0.000	0.000	0.000
200	L	202	SER	0	-0.021	-0.005	49.106	0.052	0.052	0.000	0.000	0.000	0.000
201	L	203	SER	0	0.000	0.005	51.113	-0.098	-0.098	0.000	0.000	0.000	0.000
202	L	204	PRO	0	-0.034	-0.017	49.403	0.070	0.070	0.000	0.000	0.000	0.000
203	L	205	VAL	0	0.041	0.028	48.556	-0.149	-0.149	0.000	0.000	0.000	0.000
204	L	206	VAL	0	-0.019	-0.011	49.680	0.118	0.118	0.000	0.000	0.000	0.000
205	L	207	LYS	1	0.919	0.961	50.774	-6.098	-6.098	0.000	0.000	0.000	0.000
206	L	208	SER	0	0.041	0.013	52.624	0.093	0.093	0.000	0.000	0.000	0.000
207	L	209	PHE	0	0.012	0.018	52.198	-0.033	-0.033	0.000	0.000	0.000	0.000
208	L	210	ASN	0	0.023	-0.012	56.948	0.050	0.050	0.000	0.000	0.000	0.000
209	L	211	ARG	1	0.897	0.931	57.761	-5.382	-5.382	0.000	0.000	0.000	0.000
210	L	212	ASN	0	-0.063	-0.035	59.547	0.036	0.036	0.000	0.000	0.000	0.000
211	L	213	GLU	-1	-0.874	-0.919	61.802	5.020	5.020	0.000	0.000	0.000	0.000
212	L	214	CYS	0	-0.062	-0.014	57.230	0.076	0.076	0.000	0.000	0.000	0.000

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