FMO DATABASE

FMODB ID: 5N99Z

Calculation Name: 15C8-L-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 15C8

Chain ID: L

ChEMBL ID:

UniProt ID: P01869

Base Structure: X-ray

Registration Date: 2023-09-26

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	211
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2144009.324172
FMO2-HF: Nuclear repulsion	2061342.411481
FMO2-HF: Total energy	-82666.912691
FMO2-MP2: Total energy	-82905.466795

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.
-89.691	-83.728	1.453	-2.851	-4.564	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 : -0.902 / q_NPA : -0.969

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	0.032	0.012	3.786	-4.020	-2.137	-0.008	-0.793	-1.082	0.006
4	L	4	LEU	0	-0.003	-0.003	5.148	-3.066	-3.005	-0.001	-0.004	-0.056	0.000
5	L	5	THR	0	0.006	-0.001	8.613	-0.104	-0.104	0.000	0.000	0.000	0.000
6	L	6	GLN	0	-0.003	-0.004	11.342	-0.016	-0.016	0.000	0.000	0.000	0.000
7	L	7	SER	0	-0.042	0.021	14.653	-0.254	-0.254	0.000	0.000	0.000	0.000
8	L	8	PRO	0	0.081	0.020	17.913	-0.238	-0.238	0.000	0.000	0.000	0.000
9	L	9	ALA	0	0.074	0.030	17.910	0.210	0.210	0.000	0.000	0.000	0.000
10	L	10	ILE	0	-0.042	-0.014	19.152	-0.085	-0.085	0.000	0.000	0.000	0.000
11	L	11	MET	0	-0.022	-0.003	22.800	0.000	0.000	0.000	0.000	0.000	0.000
12	L	12	SER	0	0.016	0.006	25.489	0.014	0.014	0.000	0.000	0.000	0.000
13	L	13	ALA	0	-0.038	-0.006	29.140	-0.001	-0.001	0.000	0.000	0.000	0.000
14	L	14	SER	0	-0.028	-0.030	31.451	-0.117	-0.117	0.000	0.000	0.000	0.000
15	L	15	LEU	0	0.019	-0.005	34.281	0.128	0.128	0.000	0.000	0.000	0.000
16	L	16	GLY	0	-0.043	-0.020	35.543	-0.191	-0.191	0.000	0.000	0.000	0.000
17	L	17	GLU	-1	-0.863	-0.916	32.650	9.167	9.167	0.000	0.000	0.000	0.000
18	L	18	ARG	1	0.966	0.998	29.860	-9.732	-9.732	0.000	0.000	0.000	0.000
19	L	19	VAL	0	-0.028	-0.026	25.838	0.109	0.109	0.000	0.000	0.000	0.000
20	L	20	THR	0	-0.016	-0.017	23.623	-0.058	-0.058	0.000	0.000	0.000	0.000
21	L	21	MET	0	-0.012	0.020	20.142	0.202	0.202	0.000	0.000	0.000	0.000
22	L	22	THR	0	-0.020	-0.027	18.193	0.271	0.271	0.000	0.000	0.000	0.000
23	L	23	CYS	0	-0.039	-0.006	13.198	0.519	0.519	0.000	0.000	0.000	0.000
24	L	24	THR	0	-0.001	0.004	12.188	-0.592	-0.592	0.000	0.000	0.000	0.000
25	L	25	ALA	0	-0.007	-0.001	8.907	1.182	1.182	0.000	0.000	0.000	0.000
26	L	26	SER	0	-0.007	-0.002	5.703	-1.815	-1.815	0.000	0.000	0.000	0.000
27	L	27	SER	0	0.023	-0.003	6.913	-0.089	-0.089	0.000	0.000	0.000	0.000
28	L	27	SER	0	-0.072	-0.036	9.040	0.057	0.057	0.000	0.000	0.000	0.000
29	L	28	VAL	0	0.013	0.006	8.871	1.967	1.967	0.000	0.000	0.000	0.000
30	L	29	SER	0	-0.007	-0.006	11.532	-1.719	-1.719	0.000	0.000	0.000	0.000
31	L	30	SER	0	0.059	0.028	14.287	0.524	0.524	0.000	0.000	0.000	0.000
32	L	31	SER	0	0.063	0.073	16.721	-0.149	-0.149	0.000	0.000	0.000	0.000
33	L	32	ASN	0	-0.069	-0.051	12.036	-1.283	-1.283	0.000	0.000	0.000	0.000
34	L	33	LEU	0	0.021	0.020	11.727	1.621	1.621	0.000	0.000	0.000	0.000
35	L	34	HIS	0	0.006	0.003	13.711	-1.951	-1.951	0.000	0.000	0.000	0.000
36	L	35	TRP	0	0.031	0.012	15.148	1.112	1.112	0.000	0.000	0.000	0.000
37	L	36	TYR	0	-0.014	-0.016	15.000	-0.355	-0.355	0.000	0.000	0.000	0.000
38	L	37	GLN	0	0.002	0.003	19.062	0.115	0.115	0.000	0.000	0.000	0.000
39	L	38	GLN	0	0.033	0.004	19.594	-0.237	-0.237	0.000	0.000	0.000	0.000
40	L	39	LYS	1	0.932	0.973	22.732	-10.422	-10.422	0.000	0.000	0.000	0.000
41	L	40	PRO	0	0.055	0.005	25.793	0.193	0.193	0.000	0.000	0.000	0.000
42	L	41	GLY	0	0.004	0.017	26.174	-0.359	-0.359	0.000	0.000	0.000	0.000
43	L	42	SER	0	-0.018	-0.003	26.472	-0.040	-0.040	0.000	0.000	0.000	0.000
44	L	43	SER	0	0.004	0.029	22.948	0.309	0.309	0.000	0.000	0.000	0.000
45	L	44	PRO	0	0.042	0.009	18.694	-0.357	-0.357	0.000	0.000	0.000	0.000
46	L	45	LYS	1	0.837	0.905	21.128	-12.106	-12.106	0.000	0.000	0.000	0.000
47	L	46	LEU	0	0.016	0.017	18.756	0.346	0.346	0.000	0.000	0.000	0.000
48	L	47	TRP	0	-0.008	-0.002	20.840	-0.459	-0.459	0.000	0.000	0.000	0.000
49	L	48	ILE	0	0.024	0.007	20.532	-0.454	-0.454	0.000	0.000	0.000	0.000
50	L	49	TYR	0	-0.023	-0.017	18.943	0.699	0.699	0.000	0.000	0.000	0.000
51	L	50	SER	0	-0.023	-0.020	17.836	-0.628	-0.628	0.000	0.000	0.000	0.000
52	L	51	THR	0	-0.045	-0.063	17.404	-0.233	-0.233	0.000	0.000	0.000	0.000
53	L	52	SER	0	-0.072	-0.051	19.033	-0.355	-0.355	0.000	0.000	0.000	0.000
54	L	53	ASN	0	-0.002	0.020	22.415	-0.103	-0.103	0.000	0.000	0.000	0.000
55	L	54	LEU	0	0.000	0.013	23.423	0.496	0.496	0.000	0.000	0.000	0.000
56	L	55	ALA	0	0.012	0.010	23.690	-0.143	-0.143	0.000	0.000	0.000	0.000
57	L	56	SER	0	-0.023	-0.024	25.655	-0.406	-0.406	0.000	0.000	0.000	0.000
58	L	57	GLY	0	0.028	0.005	28.566	0.143	0.143	0.000	0.000	0.000	0.000
59	L	58	VAL	0	-0.046	0.000	25.817	-0.039	-0.039	0.000	0.000	0.000	0.000
60	L	59	PRO	0	0.009	0.002	29.149	-0.191	-0.191	0.000	0.000	0.000	0.000
61	L	60	ALA	0	0.067	0.014	30.274	0.252	0.252	0.000	0.000	0.000	0.000
62	L	61	ARG	1	0.704	0.835	31.193	-9.169	-9.169	0.000	0.000	0.000	0.000
63	L	62	PHE	0	0.037	0.029	25.817	0.242	0.242	0.000	0.000	0.000	0.000
64	L	63	SER	0	-0.009	-0.005	26.409	-0.119	-0.119	0.000	0.000	0.000	0.000
65	L	64	GLY	0	0.041	0.025	22.265	0.274	0.274	0.000	0.000	0.000	0.000
66	L	65	SER	0	-0.008	-0.016	21.747	-0.485	-0.485	0.000	0.000	0.000	0.000
67	L	66	GLY	0	0.023	0.009	19.087	0.585	0.585	0.000	0.000	0.000	0.000
68	L	67	SER	0	-0.015	-0.006	17.540	-0.354	-0.354	0.000	0.000	0.000	0.000
69	L	68	GLY	0	0.053	0.035	15.477	-0.020	-0.020	0.000	0.000	0.000	0.000
70	L	69	THR	0	-0.010	-0.005	11.993	0.714	0.714	0.000	0.000	0.000	0.000
71	L	70	SER	0	0.003	0.013	13.783	0.641	0.641	0.000	0.000	0.000	0.000
72	L	71	TYR	0	0.027	0.016	13.684	-0.978	-0.978	0.000	0.000	0.000	0.000
73	L	72	SER	0	-0.034	-0.025	17.647	0.092	0.092	0.000	0.000	0.000	0.000
74	L	73	LEU	0	0.025	0.034	20.309	-0.188	-0.188	0.000	0.000	0.000	0.000
75	L	74	THR	0	0.001	-0.025	22.298	-0.138	-0.138	0.000	0.000	0.000	0.000
76	L	75	ILE	0	0.011	0.011	25.956	-0.047	-0.047	0.000	0.000	0.000	0.000
77	L	76	SER	0	-0.052	-0.029	28.833	-0.076	-0.076	0.000	0.000	0.000	0.000
78	L	77	SER	0	0.059	0.020	32.210	-0.131	-0.131	0.000	0.000	0.000	0.000
79	L	78	MET	0	-0.014	0.008	30.120	0.126	0.126	0.000	0.000	0.000	0.000
80	L	79	GLU	-1	-0.873	-0.933	32.543	8.126	8.126	0.000	0.000	0.000	0.000
81	L	80	ALA	0	0.059	0.009	32.587	0.260	0.260	0.000	0.000	0.000	0.000
82	L	81	GLU	-1	-0.896	-0.931	32.302	9.204	9.204	0.000	0.000	0.000	0.000
83	L	82	ASP	-1	-0.740	-0.844	28.923	10.105	10.105	0.000	0.000	0.000	0.000
84	L	83	ALA	0	-0.023	0.031	27.500	0.502	0.502	0.000	0.000	0.000	0.000
85	L	84	ALA	0	-0.060	-0.042	24.869	-0.133	-0.133	0.000	0.000	0.000	0.000
86	L	85	THR	0	-0.016	0.008	19.042	-0.105	-0.105	0.000	0.000	0.000	0.000
87	L	86	TYR	0	-0.007	-0.035	19.746	0.009	0.009	0.000	0.000	0.000	0.000
88	L	87	TYR	0	0.010	0.014	14.439	0.063	0.063	0.000	0.000	0.000	0.000
89	L	89	HIS	0	-0.021	-0.043	10.090	0.382	0.382	0.000	0.000	0.000	0.000
90	L	90	GLN	0	0.064	0.041	4.809	-4.299	-4.299	0.000	0.000	0.000	0.000
91	L	91	TYR	0	-0.031	-0.025	8.514	1.544	1.544	0.000	0.000	0.000	0.000
92	L	92	HIS	0	0.018	0.019	8.461	-2.210	-2.210	0.000	0.000	0.000	0.000
93	L	93	ARG	1	0.930	0.957	2.900	-66.271	-63.925	1.152	-1.585	-1.913	0.020
94	L	94	SER	0	-0.048	0.010	4.820	4.630	4.717	-0.001	-0.005	-0.080	0.000
95	L	95	PRO	0	0.073	0.015	2.723	1.400	2.544	0.308	-0.358	-1.094	0.000
96	L	96	TYR	0	0.005	0.004	4.014	2.434	2.689	0.000	-0.065	-0.190	0.000
97	L	97	THR	0	-0.005	0.001	3.889	-1.595	-1.408	0.003	-0.041	-0.149	0.000
98	L	98	PHE	0	-0.007	-0.005	6.747	-2.757	-2.757	0.000	0.000	0.000	0.000
99	L	99	GLY	0	0.038	0.025	8.958	1.661	1.661	0.000	0.000	0.000	0.000
100	L	100	GLY	0	-0.038	-0.029	11.049	-0.486	-0.486	0.000	0.000	0.000	0.000
101	L	101	GLY	0	-0.024	-0.023	13.026	-0.977	-0.977	0.000	0.000	0.000	0.000
102	L	102	THR	0	-0.055	-0.032	16.007	0.242	0.242	0.000	0.000	0.000	0.000
103	L	103	LYS	1	0.929	0.955	19.253	-11.839	-11.839	0.000	0.000	0.000	0.000
104	L	104	LEU	0	-0.004	-0.006	22.327	-0.097	-0.097	0.000	0.000	0.000	0.000
105	L	105	GLU	-1	-0.829	-0.875	25.392	10.127	10.127	0.000	0.000	0.000	0.000
106	L	106	ILE	0	0.041	0.012	28.632	-0.015	-0.015	0.000	0.000	0.000	0.000
107	L	107	LYS	1	0.959	0.984	32.270	-8.977	-8.977	0.000	0.000	0.000	0.000
108	L	108	ARG	1	0.828	0.917	33.801	-7.983	-7.983	0.000	0.000	0.000	0.000
109	L	109	ALA	0	0.002	0.003	37.256	0.096	0.096	0.000	0.000	0.000	0.000
110	L	110	ASP	-1	-0.879	-0.938	37.415	8.252	8.252	0.000	0.000	0.000	0.000
111	L	111	ALA	0	-0.041	-0.032	39.212	-0.214	-0.214	0.000	0.000	0.000	0.000
112	L	112	ALA	0	0.064	0.024	39.763	0.199	0.199	0.000	0.000	0.000	0.000
113	L	113	PRO	0	-0.011	0.008	39.350	-0.042	-0.042	0.000	0.000	0.000	0.000
114	L	114	THR	0	-0.014	-0.025	41.401	-0.162	-0.162	0.000	0.000	0.000	0.000
115	L	115	VAL	0	0.000	0.005	42.359	0.048	0.048	0.000	0.000	0.000	0.000
116	L	116	SER	0	-0.067	-0.036	44.238	-0.245	-0.245	0.000	0.000	0.000	0.000
117	L	117	ILE	0	-0.020	0.013	44.768	0.164	0.164	0.000	0.000	0.000	0.000
118	L	118	PHE	0	-0.027	-0.018	45.305	-0.166	-0.166	0.000	0.000	0.000	0.000
119	L	119	PRO	0	0.004	-0.002	46.952	0.126	0.126	0.000	0.000	0.000	0.000
120	L	120	PRO	0	0.022	0.015	48.010	0.029	0.029	0.000	0.000	0.000	0.000
121	L	121	SER	0	0.063	0.036	49.161	-0.142	-0.142	0.000	0.000	0.000	0.000
122	L	122	SER	0	0.044	0.020	51.093	0.047	0.047	0.000	0.000	0.000	0.000
123	L	123	GLU	-1	-0.898	-0.932	51.006	6.140	6.140	0.000	0.000	0.000	0.000
124	L	124	GLN	0	0.024	0.003	44.665	-0.002	-0.002	0.000	0.000	0.000	0.000
125	L	125	LEU	0	-0.023	-0.003	49.926	0.046	0.046	0.000	0.000	0.000	0.000
126	L	126	THR	0	-0.066	-0.040	51.928	-0.060	-0.060	0.000	0.000	0.000	0.000
127	L	127	SER	0	-0.072	-0.043	49.259	-0.006	-0.006	0.000	0.000	0.000	0.000
128	L	128	GLY	0	0.014	-0.003	49.830	0.077	0.077	0.000	0.000	0.000	0.000
129	L	129	GLY	0	-0.010	-0.001	46.689	0.118	0.118	0.000	0.000	0.000	0.000
130	L	130	ALA	0	-0.025	-0.028	46.142	-0.143	-0.143	0.000	0.000	0.000	0.000
131	L	131	SER	0	0.023	0.012	42.410	0.154	0.154	0.000	0.000	0.000	0.000
132	L	132	VAL	0	-0.011	0.013	43.779	-0.146	-0.146	0.000	0.000	0.000	0.000
133	L	133	VAL	0	0.026	0.018	41.258	0.213	0.213	0.000	0.000	0.000	0.000
134	L	134	CYS	0	-0.045	-0.015	40.834	-0.002	-0.002	0.000	0.000	0.000	0.000
135	L	135	PHE	0	0.007	0.001	40.230	0.245	0.245	0.000	0.000	0.000	0.000
136	L	136	LEU	0	-0.003	-0.011	37.884	-0.167	-0.167	0.000	0.000	0.000	0.000
137	L	137	ASN	0	0.044	0.006	38.569	0.415	0.415	0.000	0.000	0.000	0.000
138	L	138	ASN	0	0.014	-0.015	39.239	-0.128	-0.128	0.000	0.000	0.000	0.000
139	L	139	PHE	0	-0.014	0.022	34.174	-0.127	-0.127	0.000	0.000	0.000	0.000
140	L	140	TYR	0	-0.024	-0.041	31.626	0.178	0.178	0.000	0.000	0.000	0.000
141	L	141	PRO	0	0.054	0.013	32.352	-0.184	-0.184	0.000	0.000	0.000	0.000
142	L	142	LYS	1	0.985	0.994	26.496	-11.097	-11.097	0.000	0.000	0.000	0.000
143	L	143	ASP	-1	-0.972	-0.975	29.388	10.444	10.444	0.000	0.000	0.000	0.000
144	L	144	ILE	0	0.042	0.010	31.565	-0.342	-0.342	0.000	0.000	0.000	0.000
145	L	145	ASN	0	-0.042	-0.012	32.609	0.181	0.181	0.000	0.000	0.000	0.000
146	L	146	VAL	0	0.045	0.019	34.688	-0.280	-0.280	0.000	0.000	0.000	0.000
147	L	147	LYS	1	0.908	0.964	36.120	-7.853	-7.853	0.000	0.000	0.000	0.000
148	L	148	TRP	0	0.036	0.020	38.474	-0.319	-0.319	0.000	0.000	0.000	0.000
149	L	149	LYS	1	0.862	0.906	41.217	-7.095	-7.095	0.000	0.000	0.000	0.000
150	L	150	ILE	0	-0.026	-0.004	43.689	-0.113	-0.113	0.000	0.000	0.000	0.000
151	L	151	ASP	-1	-0.794	-0.899	46.752	6.191	6.191	0.000	0.000	0.000	0.000
152	L	152	GLY	0	-0.042	-0.018	48.034	-0.020	-0.020	0.000	0.000	0.000	0.000
153	L	153	SER	0	0.017	0.001	45.607	0.147	0.147	0.000	0.000	0.000	0.000
154	L	154	GLU	-1	-0.904	-0.955	38.370	8.158	8.158	0.000	0.000	0.000	0.000
155	L	155	ARG	1	0.806	0.912	40.227	-7.614	-7.614	0.000	0.000	0.000	0.000
156	L	156	GLN	0	0.021	-0.005	34.783	0.268	0.268	0.000	0.000	0.000	0.000
157	L	157	ASN	0	-0.047	-0.012	35.557	0.073	0.073	0.000	0.000	0.000	0.000
158	L	158	GLY	0	0.126	0.058	36.217	-0.248	-0.248	0.000	0.000	0.000	0.000
159	L	159	VAL	0	-0.028	-0.009	35.224	-0.157	-0.157	0.000	0.000	0.000	0.000
160	L	160	LEU	0	-0.001	0.008	32.315	0.337	0.337	0.000	0.000	0.000	0.000
161	L	161	ASN	0	0.015	0.026	31.648	-0.529	-0.529	0.000	0.000	0.000	0.000
162	L	162	SER	0	-0.003	0.005	31.277	0.346	0.346	0.000	0.000	0.000	0.000
163	L	163	TRP	0	0.044	0.008	29.023	-0.197	-0.197	0.000	0.000	0.000	0.000
164	L	164	THR	0	0.020	0.020	31.075	0.097	0.097	0.000	0.000	0.000	0.000
165	L	165	ASP	-1	-0.942	-0.970	28.525	10.700	10.700	0.000	0.000	0.000	0.000
166	L	166	GLN	0	-0.076	-0.046	30.643	-0.026	-0.026	0.000	0.000	0.000	0.000
167	L	167	ASP	-1	-0.764	-0.859	32.595	7.906	7.906	0.000	0.000	0.000	0.000
168	L	168	SER	0	-0.034	-0.038	35.385	-0.020	-0.020	0.000	0.000	0.000	0.000
169	L	169	LYS	1	0.809	0.894	36.527	-7.876	-7.876	0.000	0.000	0.000	0.000
170	L	170	ASP	-1	-0.790	-0.850	39.906	7.668	7.668	0.000	0.000	0.000	0.000
171	L	171	SER	0	-0.043	-0.012	35.373	0.075	0.075	0.000	0.000	0.000	0.000
172	L	172	THR	0	-0.094	-0.098	35.742	0.154	0.154	0.000	0.000	0.000	0.000
173	L	173	TYR	0	-0.090	-0.067	29.743	0.219	0.219	0.000	0.000	0.000	0.000
174	L	174	SER	0	0.049	0.021	34.663	-0.357	-0.357	0.000	0.000	0.000	0.000
175	L	175	MET	0	-0.037	-0.008	32.834	0.312	0.312	0.000	0.000	0.000	0.000
176	L	176	SER	0	-0.052	-0.004	35.466	-0.347	-0.347	0.000	0.000	0.000	0.000
177	L	177	SER	0	-0.020	-0.043	35.730	0.224	0.224	0.000	0.000	0.000	0.000
178	L	178	THR	0	0.020	0.000	37.162	-0.340	-0.340	0.000	0.000	0.000	0.000
179	L	179	LEU	0	-0.001	0.015	38.111	0.213	0.213	0.000	0.000	0.000	0.000
180	L	180	THR	0	-0.036	-0.026	39.932	-0.145	-0.145	0.000	0.000	0.000	0.000
181	L	181	LEU	0	-0.023	-0.018	41.554	0.089	0.089	0.000	0.000	0.000	0.000
182	L	182	THR	0	0.059	0.030	44.328	-0.096	-0.096	0.000	0.000	0.000	0.000
183	L	183	LYS	1	0.912	0.941	47.123	-5.827	-5.827	0.000	0.000	0.000	0.000
184	L	184	ASP	-1	-0.833	-0.923	50.115	6.086	6.086	0.000	0.000	0.000	0.000
185	L	185	GLU	-1	-0.999	-1.013	44.568	7.114	7.114	0.000	0.000	0.000	0.000
186	L	186	TYR	0	0.065	0.044	48.089	0.040	0.040	0.000	0.000	0.000	0.000
187	L	187	GLU	-1	-0.894	-0.927	49.553	5.717	5.717	0.000	0.000	0.000	0.000
188	L	188	ARG	1	0.902	0.979	50.079	-6.273	-6.273	0.000	0.000	0.000	0.000
189	L	189	HIS	1	0.862	0.933	48.330	-6.496	-6.496	0.000	0.000	0.000	0.000
190	L	190	ASN	0	-0.032	-0.017	52.120	-0.080	-0.080	0.000	0.000	0.000	0.000
191	L	191	SER	0	0.022	-0.001	50.941	-0.016	-0.016	0.000	0.000	0.000	0.000
192	L	192	TYR	0	-0.049	-0.030	46.422	0.188	0.188	0.000	0.000	0.000	0.000
193	L	193	THR	0	-0.021	-0.036	45.353	-0.092	-0.092	0.000	0.000	0.000	0.000
194	L	195	GLU	-1	-0.877	-0.950	41.463	7.234	7.234	0.000	0.000	0.000	0.000
195	L	196	ALA	0	0.053	0.025	38.940	0.244	0.244	0.000	0.000	0.000	0.000
196	L	197	THR	0	-0.010	0.012	37.644	-0.105	-0.105	0.000	0.000	0.000	0.000
197	L	198	HIS	0	-0.003	-0.025	35.549	0.064	0.064	0.000	0.000	0.000	0.000
198	L	199	LYS	1	0.935	0.968	32.455	-9.321	-9.321	0.000	0.000	0.000	0.000
199	L	200	THR	0	-0.009	0.008	37.602	-0.204	-0.204	0.000	0.000	0.000	0.000
200	L	201	SER	0	-0.053	-0.027	40.553	-0.231	-0.231	0.000	0.000	0.000	0.000
201	L	202	THR	0	0.010	0.016	41.088	0.137	0.137	0.000	0.000	0.000	0.000
202	L	203	SER	0	-0.020	-0.012	42.814	-0.014	-0.014	0.000	0.000	0.000	0.000
203	L	204	PRO	0	-0.028	-0.018	41.988	0.008	0.008	0.000	0.000	0.000	0.000
204	L	205	ILE	0	0.038	0.034	42.529	-0.191	-0.191	0.000	0.000	0.000	0.000
205	L	206	VAL	0	0.017	-0.001	43.856	0.132	0.132	0.000	0.000	0.000	0.000
206	L	207	LYS	1	0.910	0.965	46.117	-6.563	-6.563	0.000	0.000	0.000	0.000
207	L	208	SER	0	0.020	0.014	46.967	0.164	0.164	0.000	0.000	0.000	0.000
208	L	209	PHE	0	-0.010	-0.005	47.859	-0.084	-0.084	0.000	0.000	0.000	0.000
209	L	210	ASN	0	0.058	0.034	51.865	0.109	0.109	0.000	0.000	0.000	0.000
210	L	211	ARG	1	0.873	0.932	52.741	-5.860	-5.860	0.000	0.000	0.000	0.000
211	L	212	ASN	0	0.006	0.020	55.462	-0.096	-0.096	0.000	0.000	0.000	0.000

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