FMO DATABASE

FMODB ID: V5651

Calculation Name: 4N8C-L-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4N8C

Chain ID: L

ChEMBL ID:

UniProt ID:

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	217
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2282547.38043
FMO2-HF: Nuclear repulsion	2196813.588348
FMO2-HF: Total energy	-85733.792082
FMO2-MP2: Total energy	-85982.876587

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.
-39.881	-34.411	2.678	-3.22	-4.926	0.032

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 : -0.910 / q_NPA : -0.967

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	0.041	0.031	3.863	-0.770	1.018	-0.008	-0.773	-1.006	0.005
4	L	4	MET	0	-0.019	0.000	5.309	-3.425	-3.380	-0.001	-0.004	-0.040	0.000
5	L	5	SER	0	0.029	0.001	8.449	-0.979	-0.979	0.000	0.000	0.000	0.000
6	L	6	GLN	0	-0.029	-0.030	11.377	-0.053	-0.053	0.000	0.000	0.000	0.000
7	L	7	SER	0	-0.050	-0.001	14.326	-0.382	-0.382	0.000	0.000	0.000	0.000
8	L	8	PRO	0	0.027	0.009	17.761	-0.245	-0.245	0.000	0.000	0.000	0.000
9	L	9	SER	0	0.085	0.038	17.775	0.139	0.139	0.000	0.000	0.000	0.000
10	L	10	SER	0	0.013	0.008	19.072	-0.130	-0.130	0.000	0.000	0.000	0.000
11	L	11	LEU	0	-0.026	-0.019	22.820	-0.113	-0.113	0.000	0.000	0.000	0.000
12	L	12	ALA	0	0.033	0.026	25.485	-0.089	-0.089	0.000	0.000	0.000	0.000
13	L	13	VAL	0	-0.047	-0.023	28.196	-0.070	-0.070	0.000	0.000	0.000	0.000
14	L	14	SER	0	0.000	-0.033	31.006	-0.155	-0.155	0.000	0.000	0.000	0.000
15	L	15	VAL	0	-0.035	-0.024	34.203	0.128	0.128	0.000	0.000	0.000	0.000
16	L	16	GLY	0	0.024	0.019	35.160	-0.250	-0.250	0.000	0.000	0.000	0.000
17	L	17	GLU	-1	-0.758	-0.837	32.624	9.133	9.133	0.000	0.000	0.000	0.000
18	L	18	LYS	1	0.946	0.986	28.434	-10.234	-10.234	0.000	0.000	0.000	0.000
19	L	19	VAL	0	-0.004	0.005	25.785	0.110	0.110	0.000	0.000	0.000	0.000
20	L	20	SER	0	-0.021	-0.041	24.758	-0.129	-0.129	0.000	0.000	0.000	0.000
21	L	21	MET	0	-0.014	0.013	20.055	0.051	0.051	0.000	0.000	0.000	0.000
22	L	22	SER	0	-0.019	0.000	18.358	0.234	0.234	0.000	0.000	0.000	0.000
23	L	23	CYS	0	-0.034	-0.014	12.779	0.433	0.433	0.000	0.000	0.000	0.000
24	L	24	LYS	1	0.892	0.966	13.050	-16.808	-16.808	0.000	0.000	0.000	0.000
25	L	25	SER	0	0.050	0.015	9.097	0.771	0.771	0.000	0.000	0.000	0.000
26	L	26	SER	0	-0.028	-0.010	5.927	-0.654	-0.654	0.000	0.000	0.000	0.000
27	L	27	GLN	0	0.009	-0.001	5.479	3.526	3.512	-0.001	-0.005	0.021	0.000
28	L	28	SER	0	0.009	0.003	9.433	-0.685	-0.685	0.000	0.000	0.000	0.000
29	L	29	LEU	0	0.014	0.006	8.782	1.557	1.557	0.000	0.000	0.000	0.000
30	L	30	PHE	0	-0.014	0.014	12.329	-0.498	-0.498	0.000	0.000	0.000	0.000
31	L	31	TYR	0	0.024	0.004	15.141	0.329	0.329	0.000	0.000	0.000	0.000
32	L	32	SER	0	0.042	0.000	16.904	-0.532	-0.532	0.000	0.000	0.000	0.000
33	L	33	SER	0	-0.019	-0.001	19.823	-0.757	-0.757	0.000	0.000	0.000	0.000
34	L	34	TYR	0	-0.018	-0.010	18.032	-0.147	-0.147	0.000	0.000	0.000	0.000
35	L	35	GLN	0	-0.053	-0.026	21.798	-0.473	-0.473	0.000	0.000	0.000	0.000
36	L	36	LYS	1	0.924	0.971	19.402	-13.204	-13.204	0.000	0.000	0.000	0.000
37	L	37	ASP	-1	-0.721	-0.835	15.424	17.312	17.312	0.000	0.000	0.000	0.000
38	L	38	LEU	0	-0.055	-0.013	12.420	-0.667	-0.667	0.000	0.000	0.000	0.000
39	L	39	LEU	0	0.001	0.004	12.072	1.965	1.965	0.000	0.000	0.000	0.000
40	L	40	ALA	0	-0.014	-0.006	13.957	-1.532	-1.532	0.000	0.000	0.000	0.000
41	L	41	TRP	0	0.014	-0.008	15.292	1.007	1.007	0.000	0.000	0.000	0.000
42	L	42	TYR	0	-0.005	-0.012	14.905	-1.217	-1.217	0.000	0.000	0.000	0.000
43	L	43	GLN	0	0.034	0.019	19.291	-0.218	-0.218	0.000	0.000	0.000	0.000
44	L	44	GLN	0	0.003	-0.018	18.726	0.844	0.844	0.000	0.000	0.000	0.000
45	L	45	LYS	1	0.847	0.914	22.052	-11.395	-11.395	0.000	0.000	0.000	0.000
46	L	46	PRO	0	0.061	0.010	24.596	0.321	0.321	0.000	0.000	0.000	0.000
47	L	47	GLY	0	0.012	0.010	25.729	-0.319	-0.319	0.000	0.000	0.000	0.000
48	L	48	GLN	0	-0.024	0.007	24.832	-0.213	-0.213	0.000	0.000	0.000	0.000
49	L	49	SER	0	0.040	0.023	20.956	0.265	0.265	0.000	0.000	0.000	0.000
50	L	50	PRO	0	0.000	-0.005	16.969	-0.591	-0.591	0.000	0.000	0.000	0.000
51	L	51	LYS	1	0.893	0.954	20.069	-12.118	-12.118	0.000	0.000	0.000	0.000
52	L	52	LEU	0	0.029	0.019	18.893	0.239	0.239	0.000	0.000	0.000	0.000
53	L	53	LEU	0	-0.054	-0.012	20.948	-0.702	-0.702	0.000	0.000	0.000	0.000
54	L	54	ILE	0	-0.030	-0.023	20.061	-0.594	-0.594	0.000	0.000	0.000	0.000
55	L	55	TYR	0	0.044	0.012	18.305	1.041	1.041	0.000	0.000	0.000	0.000
56	L	56	TRP	0	0.023	0.009	17.676	-1.027	-1.027	0.000	0.000	0.000	0.000
57	L	57	ALA	0	0.017	0.007	17.253	-0.745	-0.745	0.000	0.000	0.000	0.000
58	L	58	SER	0	-0.085	-0.040	18.693	-0.539	-0.539	0.000	0.000	0.000	0.000
59	L	59	THR	0	-0.045	-0.018	22.087	-0.771	-0.771	0.000	0.000	0.000	0.000
60	L	60	ARG	1	0.881	0.942	23.143	-10.122	-10.122	0.000	0.000	0.000	0.000
61	L	61	GLU	-1	-0.791	-0.883	23.752	12.377	12.377	0.000	0.000	0.000	0.000
62	L	62	SER	0	-0.044	-0.032	25.626	-0.519	-0.519	0.000	0.000	0.000	0.000
63	L	63	GLY	0	0.010	0.005	29.179	0.091	0.091	0.000	0.000	0.000	0.000
64	L	64	VAL	0	-0.063	-0.014	25.518	-0.114	-0.114	0.000	0.000	0.000	0.000
65	L	65	PRO	0	-0.021	-0.019	28.887	-0.198	-0.198	0.000	0.000	0.000	0.000
66	L	66	ASP	-1	-0.856	-0.945	29.836	9.487	9.487	0.000	0.000	0.000	0.000
67	L	67	ARG	1	0.750	0.850	30.053	-9.735	-9.735	0.000	0.000	0.000	0.000
68	L	68	PHE	0	-0.004	0.006	25.364	0.203	0.203	0.000	0.000	0.000	0.000
69	L	69	THR	0	0.016	0.002	25.928	-0.133	-0.133	0.000	0.000	0.000	0.000
70	L	70	GLY	0	0.005	0.016	21.658	0.192	0.192	0.000	0.000	0.000	0.000
71	L	71	SER	0	-0.024	-0.024	21.295	-0.610	-0.610	0.000	0.000	0.000	0.000
72	L	72	GLY	0	0.057	0.014	19.348	0.557	0.557	0.000	0.000	0.000	0.000
73	L	73	SER	0	-0.069	-0.062	18.001	-0.316	-0.316	0.000	0.000	0.000	0.000
74	L	74	GLY	0	0.000	0.007	15.642	-0.207	-0.207	0.000	0.000	0.000	0.000
75	L	75	THR	0	0.004	-0.024	12.365	1.148	1.148	0.000	0.000	0.000	0.000
76	L	76	ASP	-1	-0.870	-0.911	13.974	17.662	17.662	0.000	0.000	0.000	0.000
77	L	77	PHE	0	0.011	0.006	13.611	-0.991	-0.991	0.000	0.000	0.000	0.000
78	L	78	THR	0	-0.049	-0.029	17.883	-0.003	-0.003	0.000	0.000	0.000	0.000
79	L	79	LEU	0	-0.006	0.026	20.254	-0.298	-0.298	0.000	0.000	0.000	0.000
80	L	80	THR	0	-0.011	-0.018	21.818	-0.328	-0.328	0.000	0.000	0.000	0.000
81	L	81	ILE	0	-0.003	0.013	25.567	0.017	0.017	0.000	0.000	0.000	0.000
82	L	82	SER	0	-0.015	-0.020	28.348	-0.182	-0.182	0.000	0.000	0.000	0.000
83	L	83	SER	0	-0.027	-0.021	31.687	-0.281	-0.281	0.000	0.000	0.000	0.000
84	L	84	VAL	0	-0.010	0.015	29.547	-0.048	-0.048	0.000	0.000	0.000	0.000
85	L	85	LYS	1	0.926	0.949	31.889	-9.243	-9.243	0.000	0.000	0.000	0.000
86	L	86	ALA	0	0.072	0.027	32.105	0.263	0.263	0.000	0.000	0.000	0.000
87	L	87	GLU	-1	-0.833	-0.906	32.138	9.596	9.596	0.000	0.000	0.000	0.000
88	L	88	ASP	-1	-0.795	-0.869	28.260	10.669	10.669	0.000	0.000	0.000	0.000
89	L	89	LEU	0	0.008	0.024	27.205	0.481	0.481	0.000	0.000	0.000	0.000
90	L	90	ALA	0	-0.011	-0.016	24.155	-0.068	-0.068	0.000	0.000	0.000	0.000
91	L	91	VAL	0	-0.010	0.007	18.655	-0.093	-0.093	0.000	0.000	0.000	0.000
92	L	92	TYR	0	-0.013	-0.022	19.576	-0.144	-0.144	0.000	0.000	0.000	0.000
93	L	93	PHE	0	0.026	0.019	14.138	0.275	0.275	0.000	0.000	0.000	0.000
94	L	95	GLN	0	0.013	0.000	10.388	-0.511	-0.511	0.000	0.000	0.000	0.000
95	L	96	GLN	0	0.046	0.021	5.173	-6.080	-6.080	0.000	0.000	0.000	0.000
96	L	97	TYR	0	0.014	-0.017	9.310	1.226	1.226	0.000	0.000	0.000	0.000
97	L	98	TYR	0	-0.004	0.002	8.651	-1.563	-1.563	0.000	0.000	0.000	0.000
98	L	99	THR	0	-0.022	-0.020	4.550	-3.103	-3.060	-0.001	-0.004	-0.038	0.000
99	L	100	TYR	0	-0.025	0.008	6.511	0.577	0.577	0.000	0.000	0.000	0.000
100	L	101	PRO	0	0.052	0.027	2.655	-9.380	-6.434	2.659	-2.267	-3.339	0.026
101	L	102	LEU	0	-0.019	-0.002	4.528	0.273	0.308	-0.001	-0.010	-0.023	0.000
102	L	103	THR	0	-0.023	-0.018	3.213	-0.072	0.555	0.031	-0.157	-0.501	0.001
103	L	104	PHE	0	0.016	-0.008	6.689	-4.322	-4.322	0.000	0.000	0.000	0.000
104	L	105	GLY	0	0.027	0.009	8.502	1.906	1.906	0.000	0.000	0.000	0.000
105	L	106	ALA	0	-0.031	-0.024	10.852	-0.398	-0.398	0.000	0.000	0.000	0.000
106	L	107	GLY	0	0.008	0.009	12.467	-0.951	-0.951	0.000	0.000	0.000	0.000
107	L	108	THR	0	-0.053	-0.046	15.766	0.026	0.026	0.000	0.000	0.000	0.000
108	L	109	LYS	1	0.827	0.912	19.166	-12.172	-12.172	0.000	0.000	0.000	0.000
109	L	110	LEU	0	-0.043	-0.014	22.327	-0.223	-0.223	0.000	0.000	0.000	0.000
110	L	111	GLU	-1	-0.787	-0.850	25.684	10.685	10.685	0.000	0.000	0.000	0.000
111	L	112	LEU	0	0.010	-0.005	28.774	-0.086	-0.086	0.000	0.000	0.000	0.000
112	L	113	LYS	1	0.816	0.896	32.068	-9.178	-9.178	0.000	0.000	0.000	0.000
113	L	114	ARG	1	0.823	0.911	33.598	-8.317	-8.317	0.000	0.000	0.000	0.000
114	L	115	ALA	0	0.019	0.011	36.349	0.114	0.114	0.000	0.000	0.000	0.000
115	L	116	ASP	-1	-0.816	-0.881	35.800	8.638	8.638	0.000	0.000	0.000	0.000
116	L	117	ALA	0	-0.019	-0.011	37.683	-0.238	-0.238	0.000	0.000	0.000	0.000
117	L	118	ALA	0	0.046	0.027	38.079	0.222	0.222	0.000	0.000	0.000	0.000
118	L	119	PRO	0	-0.022	0.000	37.882	-0.079	-0.079	0.000	0.000	0.000	0.000
119	L	120	THR	0	0.021	0.004	39.834	-0.234	-0.234	0.000	0.000	0.000	0.000
120	L	121	VAL	0	-0.053	-0.025	40.314	0.060	0.060	0.000	0.000	0.000	0.000
121	L	122	SER	0	-0.041	-0.022	42.593	-0.231	-0.231	0.000	0.000	0.000	0.000
122	L	123	ILE	0	0.003	-0.009	42.999	0.203	0.203	0.000	0.000	0.000	0.000
123	L	124	PHE	0	-0.007	-0.005	44.264	-0.185	-0.185	0.000	0.000	0.000	0.000
124	L	125	PRO	0	0.018	0.006	45.258	0.163	0.163	0.000	0.000	0.000	0.000
125	L	126	PRO	0	-0.002	0.011	45.147	0.021	0.021	0.000	0.000	0.000	0.000
126	L	127	SER	0	-0.027	-0.023	47.006	-0.105	-0.105	0.000	0.000	0.000	0.000
127	L	128	SER	0	0.041	-0.008	49.665	0.013	0.013	0.000	0.000	0.000	0.000
128	L	129	GLU	-1	-0.822	-0.866	49.792	6.265	6.265	0.000	0.000	0.000	0.000
129	L	130	GLN	0	0.042	0.017	42.402	-0.041	-0.041	0.000	0.000	0.000	0.000
130	L	131	LEU	0	0.043	0.024	47.780	0.046	0.046	0.000	0.000	0.000	0.000
131	L	132	THR	0	-0.078	-0.046	49.879	-0.074	-0.074	0.000	0.000	0.000	0.000
132	L	133	SER	0	-0.111	-0.062	46.940	0.019	0.019	0.000	0.000	0.000	0.000
133	L	134	GLY	0	0.032	0.020	47.410	0.095	0.095	0.000	0.000	0.000	0.000
134	L	135	GLY	0	-0.033	-0.017	44.298	0.105	0.105	0.000	0.000	0.000	0.000
135	L	136	ALA	0	-0.010	-0.012	43.658	-0.160	-0.160	0.000	0.000	0.000	0.000
136	L	137	SER	0	-0.021	-0.014	39.932	0.153	0.153	0.000	0.000	0.000	0.000
137	L	138	VAL	0	-0.004	0.013	41.968	-0.148	-0.148	0.000	0.000	0.000	0.000
138	L	139	VAL	0	-0.005	0.003	39.732	0.250	0.250	0.000	0.000	0.000	0.000
139	L	140	CYS	0	-0.071	-0.023	39.195	0.036	0.036	0.000	0.000	0.000	0.000
140	L	141	PHE	0	0.005	0.004	38.827	0.275	0.275	0.000	0.000	0.000	0.000
141	L	142	LEU	0	0.013	-0.008	36.168	-0.193	-0.193	0.000	0.000	0.000	0.000
142	L	143	ASN	0	0.026	-0.002	37.281	0.429	0.429	0.000	0.000	0.000	0.000
143	L	144	ASN	0	-0.016	-0.020	38.703	-0.181	-0.181	0.000	0.000	0.000	0.000
144	L	145	PHE	0	0.003	0.017	32.465	-0.144	-0.144	0.000	0.000	0.000	0.000
145	L	146	TYR	0	0.003	-0.031	30.686	0.136	0.136	0.000	0.000	0.000	0.000
146	L	147	PRO	0	0.011	0.002	30.215	-0.255	-0.255	0.000	0.000	0.000	0.000
147	L	148	LYS	1	0.878	0.924	25.615	-11.528	-11.528	0.000	0.000	0.000	0.000
148	L	149	ASP	-1	-0.924	-0.954	26.337	11.351	11.351	0.000	0.000	0.000	0.000
149	L	150	ILE	0	-0.032	-0.012	29.286	-0.375	-0.375	0.000	0.000	0.000	0.000
150	L	151	ASN	0	-0.046	-0.020	29.231	0.436	0.436	0.000	0.000	0.000	0.000
151	L	152	VAL	0	0.010	0.013	32.316	-0.303	-0.303	0.000	0.000	0.000	0.000
152	L	153	LYS	1	0.809	0.898	33.780	-8.505	-8.505	0.000	0.000	0.000	0.000
153	L	154	TRP	0	0.039	0.006	36.254	-0.318	-0.318	0.000	0.000	0.000	0.000
154	L	155	LYS	1	0.841	0.922	38.924	-7.491	-7.491	0.000	0.000	0.000	0.000
155	L	156	ILE	0	0.014	0.013	41.831	-0.064	-0.064	0.000	0.000	0.000	0.000
156	L	157	ASP	-1	-0.786	-0.895	44.602	6.569	6.569	0.000	0.000	0.000	0.000
157	L	158	GLY	0	0.000	-0.004	45.717	-0.133	-0.133	0.000	0.000	0.000	0.000
158	L	159	SER	0	-0.035	-0.008	41.406	0.123	0.123	0.000	0.000	0.000	0.000
159	L	160	GLU	-1	-0.833	-0.905	35.282	8.765	8.765	0.000	0.000	0.000	0.000
160	L	161	ARG	1	0.838	0.900	37.730	-8.095	-8.095	0.000	0.000	0.000	0.000
161	L	162	GLN	0	0.028	0.019	32.197	-0.002	-0.002	0.000	0.000	0.000	0.000
162	L	163	ASN	0	0.005	-0.007	33.772	0.214	0.214	0.000	0.000	0.000	0.000
163	L	164	GLY	0	0.084	0.036	34.087	-0.326	-0.326	0.000	0.000	0.000	0.000
164	L	165	VAL	0	-0.047	0.000	33.320	-0.137	-0.137	0.000	0.000	0.000	0.000
165	L	166	LEU	0	0.001	0.010	30.667	0.370	0.370	0.000	0.000	0.000	0.000
166	L	167	ASN	0	0.016	0.011	29.979	-0.629	-0.629	0.000	0.000	0.000	0.000
167	L	168	SER	0	-0.004	0.004	30.181	0.427	0.427	0.000	0.000	0.000	0.000
168	L	169	TRP	0	0.043	0.007	27.625	-0.236	-0.236	0.000	0.000	0.000	0.000
169	L	170	THR	0	-0.010	-0.008	30.644	0.087	0.087	0.000	0.000	0.000	0.000
170	L	171	ASP	-1	-0.803	-0.896	27.689	11.594	11.594	0.000	0.000	0.000	0.000
171	L	172	GLN	0	-0.046	-0.022	29.961	-0.141	-0.141	0.000	0.000	0.000	0.000
172	L	173	ASP	-1	-0.778	-0.889	31.937	8.235	8.235	0.000	0.000	0.000	0.000
173	L	174	SER	0	-0.073	-0.037	35.532	-0.051	-0.051	0.000	0.000	0.000	0.000
174	L	175	LYS	1	0.858	0.922	36.776	-7.579	-7.579	0.000	0.000	0.000	0.000
175	L	176	ASP	-1	-0.760	-0.845	38.671	7.900	7.900	0.000	0.000	0.000	0.000
176	L	177	SER	0	-0.030	-0.008	34.998	0.035	0.035	0.000	0.000	0.000	0.000
177	L	178	THR	0	-0.095	-0.060	34.715	0.237	0.237	0.000	0.000	0.000	0.000
178	L	179	TYR	0	-0.023	-0.034	28.516	0.316	0.316	0.000	0.000	0.000	0.000
179	L	180	SER	0	0.022	0.014	33.883	-0.400	-0.400	0.000	0.000	0.000	0.000
180	L	181	MET	0	-0.062	-0.007	31.492	0.294	0.294	0.000	0.000	0.000	0.000
181	L	182	SER	0	-0.018	0.001	34.273	-0.321	-0.321	0.000	0.000	0.000	0.000
182	L	183	SER	0	0.035	0.003	34.167	0.263	0.263	0.000	0.000	0.000	0.000
183	L	184	THR	0	-0.028	-0.032	35.652	-0.326	-0.326	0.000	0.000	0.000	0.000
184	L	185	LEU	0	0.023	0.040	36.377	0.252	0.252	0.000	0.000	0.000	0.000
185	L	186	THR	0	-0.017	-0.013	37.504	-0.299	-0.299	0.000	0.000	0.000	0.000
186	L	187	LEU	0	-0.061	-0.028	39.033	0.133	0.133	0.000	0.000	0.000	0.000
187	L	188	THR	0	0.033	-0.009	41.796	0.029	0.029	0.000	0.000	0.000	0.000
188	L	189	LYS	1	0.849	0.905	44.425	-6.144	-6.144	0.000	0.000	0.000	0.000
189	L	190	ASP	-1	-0.798	-0.876	47.671	6.743	6.743	0.000	0.000	0.000	0.000
190	L	191	GLU	-1	-0.829	-0.910	43.089	7.236	7.236	0.000	0.000	0.000	0.000
191	L	192	TYR	0	0.032	0.008	46.123	-0.033	-0.033	0.000	0.000	0.000	0.000
192	L	193	GLU	-1	-0.783	-0.890	47.323	6.055	6.055	0.000	0.000	0.000	0.000
193	L	194	ARG	1	0.793	0.904	45.744	-6.922	-6.922	0.000	0.000	0.000	0.000
194	L	195	HIS	1	0.793	0.916	45.814	-6.871	-6.871	0.000	0.000	0.000	0.000
195	L	196	ASN	0	-0.042	-0.042	50.077	-0.074	-0.074	0.000	0.000	0.000	0.000
196	L	197	SER	0	-0.002	0.016	48.862	0.050	0.050	0.000	0.000	0.000	0.000
197	L	198	TYR	0	-0.013	-0.026	44.483	0.243	0.243	0.000	0.000	0.000	0.000
198	L	199	THR	0	0.008	0.010	43.560	-0.140	-0.140	0.000	0.000	0.000	0.000
199	L	201	GLU	-1	-0.857	-0.949	39.181	7.525	7.525	0.000	0.000	0.000	0.000
200	L	202	ALA	0	0.015	-0.002	37.171	0.269	0.269	0.000	0.000	0.000	0.000
201	L	203	THR	0	0.009	0.005	34.735	-0.245	-0.245	0.000	0.000	0.000	0.000
202	L	204	HIS	0	0.024	0.004	33.746	0.054	0.054	0.000	0.000	0.000	0.000
203	L	205	LYS	1	0.864	0.909	33.179	-9.018	-9.018	0.000	0.000	0.000	0.000
204	L	206	THR	0	-0.036	-0.036	35.382	-0.180	-0.180	0.000	0.000	0.000	0.000
205	L	207	SER	0	-0.040	-0.029	38.692	-0.293	-0.293	0.000	0.000	0.000	0.000
206	L	208	THR	0	0.000	0.003	39.123	0.165	0.165	0.000	0.000	0.000	0.000
207	L	209	SER	0	0.004	0.011	40.799	-0.020	-0.020	0.000	0.000	0.000	0.000
208	L	210	PRO	0	-0.022	0.009	39.239	-0.011	-0.011	0.000	0.000	0.000	0.000
209	L	211	ILE	0	0.026	0.016	40.760	-0.225	-0.225	0.000	0.000	0.000	0.000
210	L	212	VAL	0	0.004	-0.003	41.767	0.168	0.168	0.000	0.000	0.000	0.000
211	L	213	LYS	1	0.870	0.938	44.083	-6.932	-6.932	0.000	0.000	0.000	0.000
212	L	214	SER	0	0.019	-0.011	45.030	0.098	0.098	0.000	0.000	0.000	0.000
213	L	215	PHE	0	0.006	0.005	46.347	-0.096	-0.096	0.000	0.000	0.000	0.000
214	L	216	ASN	0	0.000	-0.005	49.784	0.233	0.233	0.000	0.000	0.000	0.000
215	L	217	ARG	1	0.833	0.919	50.592	-6.148	-6.148	0.000	0.000	0.000	0.000
216	L	218	ASN	0	-0.025	-0.007	52.726	-0.035	-0.035	0.000	0.000	0.000	0.000
217	L	219	GLU	-1	-0.824	-0.882	55.498	5.624	5.624	0.000	0.000	0.000	0.000

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