FMO DATABASE

FMODB ID: G6VM1

Calculation Name: 1GGI-L-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1GGI

Chain ID: L

ChEMBL ID:

UniProt ID: P05877

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	213
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2188845.868501
FMO2-HF: Nuclear repulsion	2105723.143086
FMO2-HF: Total energy	-83122.725415
FMO2-MP2: Total energy	-83365.66765

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.
68.698	74.851	3.052	-3.637	-5.569	0.036

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 : -0.914 / q_NPA : -0.975

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	0.002	0.011	3.743	0.106	1.538	-0.003	-0.573	-0.856	0.004
4	L	4	LEU	0	0.006	0.001	5.192	-4.859	-4.810	-0.001	-0.004	-0.044	0.000
5	L	5	THR	0	0.002	0.000	8.491	-1.162	-1.162	0.000	0.000	0.000	0.000
6	L	6	GLN	0	0.006	-0.013	11.218	-0.363	-0.363	0.000	0.000	0.000	0.000
7	L	7	SER	0	-0.026	-0.007	14.271	-0.236	-0.236	0.000	0.000	0.000	0.000
8	L	8	PRO	0	0.028	0.015	17.861	-0.158	-0.158	0.000	0.000	0.000	0.000
9	L	9	GLY	0	0.068	0.050	18.544	0.650	0.650	0.000	0.000	0.000	0.000
10	L	10	SER	0	-0.071	-0.036	19.430	-0.159	-0.159	0.000	0.000	0.000	0.000
11	L	11	LEU	0	0.017	0.001	23.098	-0.129	-0.129	0.000	0.000	0.000	0.000
12	L	12	ALA	0	0.015	0.024	25.782	-0.146	-0.146	0.000	0.000	0.000	0.000
13	L	13	VAL	0	-0.028	-0.013	28.398	-0.163	-0.163	0.000	0.000	0.000	0.000
14	L	14	SER	0	-0.019	-0.025	31.102	-0.209	-0.209	0.000	0.000	0.000	0.000
15	L	15	LEU	0	0.064	0.032	33.456	0.203	0.203	0.000	0.000	0.000	0.000
16	L	16	GLY	0	0.002	0.007	35.321	-0.172	-0.172	0.000	0.000	0.000	0.000
17	L	17	GLN	0	-0.025	-0.005	31.425	-0.252	-0.252	0.000	0.000	0.000	0.000
18	L	18	ARG	1	0.947	0.974	27.856	-10.257	-10.257	0.000	0.000	0.000	0.000
19	L	19	ALA	0	-0.017	-0.001	26.944	-0.060	-0.060	0.000	0.000	0.000	0.000
20	L	20	THR	0	-0.013	-0.022	23.606	-0.232	-0.232	0.000	0.000	0.000	0.000
21	L	21	ILE	0	0.001	0.015	18.635	-0.030	-0.030	0.000	0.000	0.000	0.000
22	L	22	SER	0	0.002	0.007	18.397	-0.388	-0.388	0.000	0.000	0.000	0.000
23	L	23	CYS	0	-0.071	-0.017	12.564	0.266	0.266	0.000	0.000	0.000	0.000
24	L	24	ARG	1	0.850	0.930	12.784	-18.871	-18.871	0.000	0.000	0.000	0.000
25	L	25	ALA	0	0.026	0.024	8.905	1.313	1.313	0.000	0.000	0.000	0.000
26	L	26	SER	0	-0.051	-0.053	6.083	-1.223	-1.223	0.000	0.000	0.000	0.000
27	L	27	GLU	-1	-0.820	-0.887	5.763	33.933	33.933	0.000	0.000	0.000	0.000
28	L	27	SER	0	-0.036	-0.034	9.342	-0.340	-0.340	0.000	0.000	0.000	0.000
29	L	27	VAL	0	-0.012	0.005	8.519	1.483	1.483	0.000	0.000	0.000	0.000
30	L	27	ASP	-1	-0.728	-0.857	11.107	16.609	16.609	0.000	0.000	0.000	0.000
31	L	27	ASP	-1	-0.873	-0.938	14.160	16.906	16.906	0.000	0.000	0.000	0.000
32	L	28	ASP	-1	-0.980	-0.987	16.375	14.916	14.916	0.000	0.000	0.000	0.000
33	L	29	GLY	0	-0.015	-0.013	18.435	-0.807	-0.807	0.000	0.000	0.000	0.000
34	L	30	ASN	0	-0.100	-0.048	17.864	-0.950	-0.950	0.000	0.000	0.000	0.000
35	L	31	SER	0	0.021	-0.001	15.382	0.299	0.299	0.000	0.000	0.000	0.000
36	L	32	PHE	0	-0.053	-0.025	12.113	-0.729	-0.729	0.000	0.000	0.000	0.000
37	L	33	LEU	0	0.008	0.009	11.323	1.443	1.443	0.000	0.000	0.000	0.000
38	L	34	HIS	0	-0.023	-0.005	13.350	-2.898	-2.898	0.000	0.000	0.000	0.000
39	L	35	TRP	0	0.016	-0.002	15.082	1.176	1.176	0.000	0.000	0.000	0.000
40	L	36	TYR	0	-0.010	-0.030	15.082	-1.207	-1.207	0.000	0.000	0.000	0.000
41	L	37	GLN	0	0.025	0.011	19.064	-0.096	-0.096	0.000	0.000	0.000	0.000
42	L	38	GLN	0	0.001	-0.003	18.914	0.747	0.747	0.000	0.000	0.000	0.000
43	L	39	LYS	1	0.879	0.938	21.959	-10.917	-10.917	0.000	0.000	0.000	0.000
44	L	40	PRO	0	0.035	0.002	24.659	0.309	0.309	0.000	0.000	0.000	0.000
45	L	41	GLY	0	-0.003	0.008	24.584	-0.461	-0.461	0.000	0.000	0.000	0.000
46	L	42	GLN	0	-0.025	-0.001	24.743	0.042	0.042	0.000	0.000	0.000	0.000
47	L	43	PRO	0	0.028	0.016	20.796	0.503	0.503	0.000	0.000	0.000	0.000
48	L	44	PRO	0	-0.010	-0.013	16.538	-0.557	-0.557	0.000	0.000	0.000	0.000
49	L	45	LYS	1	0.882	0.959	19.515	-12.173	-12.173	0.000	0.000	0.000	0.000
50	L	46	LEU	0	0.018	0.006	17.892	-0.014	-0.014	0.000	0.000	0.000	0.000
51	L	47	LEU	0	-0.070	-0.033	20.707	-0.822	-0.822	0.000	0.000	0.000	0.000
52	L	48	ILE	0	-0.002	0.001	20.246	-0.637	-0.637	0.000	0.000	0.000	0.000
53	L	49	TYR	0	0.014	0.001	18.196	0.873	0.873	0.000	0.000	0.000	0.000
54	L	50	ARG	1	0.912	0.942	17.100	-14.763	-14.763	0.000	0.000	0.000	0.000
55	L	51	SER	0	-0.018	0.000	17.283	-0.940	-0.940	0.000	0.000	0.000	0.000
56	L	52	SER	0	-0.049	-0.024	18.599	-0.485	-0.485	0.000	0.000	0.000	0.000
57	L	53	ASN	0	-0.044	-0.016	21.815	-0.499	-0.499	0.000	0.000	0.000	0.000
58	L	54	LEU	0	0.041	0.021	23.028	0.526	0.526	0.000	0.000	0.000	0.000
59	L	55	ILE	0	-0.019	-0.002	22.032	-0.227	-0.227	0.000	0.000	0.000	0.000
60	L	56	SER	0	-0.002	-0.013	25.718	-0.394	-0.394	0.000	0.000	0.000	0.000
61	L	57	GLY	0	0.019	0.007	29.306	0.131	0.131	0.000	0.000	0.000	0.000
62	L	58	ILE	0	-0.074	-0.026	25.719	-0.082	-0.082	0.000	0.000	0.000	0.000
63	L	59	PRO	0	-0.009	-0.011	29.134	-0.151	-0.151	0.000	0.000	0.000	0.000
64	L	60	ASP	-1	-0.843	-0.930	29.686	9.522	9.522	0.000	0.000	0.000	0.000
65	L	61	ARG	1	0.803	0.897	30.588	-9.733	-9.733	0.000	0.000	0.000	0.000
66	L	62	PHE	0	-0.054	-0.018	24.896	0.271	0.271	0.000	0.000	0.000	0.000
67	L	63	SER	0	0.004	0.001	26.002	-0.083	-0.083	0.000	0.000	0.000	0.000
68	L	64	GLY	0	0.018	0.001	21.897	0.367	0.367	0.000	0.000	0.000	0.000
69	L	65	SER	0	-0.018	-0.015	21.333	-0.430	-0.430	0.000	0.000	0.000	0.000
70	L	66	GLY	0	0.054	0.016	19.058	0.597	0.597	0.000	0.000	0.000	0.000
71	L	67	SER	0	0.016	0.009	17.615	-0.413	-0.413	0.000	0.000	0.000	0.000
72	L	68	ARG	1	0.905	0.935	14.111	-17.223	-17.223	0.000	0.000	0.000	0.000
73	L	69	THR	0	0.024	-0.002	11.899	0.945	0.945	0.000	0.000	0.000	0.000
74	L	70	ASP	-1	-0.894	-0.914	13.823	17.741	17.741	0.000	0.000	0.000	0.000
75	L	71	PHE	0	0.000	0.010	13.352	-0.883	-0.883	0.000	0.000	0.000	0.000
76	L	72	THR	0	-0.113	-0.074	17.720	-0.157	-0.157	0.000	0.000	0.000	0.000
77	L	73	LEU	0	0.029	0.033	20.103	-0.102	-0.102	0.000	0.000	0.000	0.000
78	L	74	THR	0	-0.019	-0.020	21.745	-0.262	-0.262	0.000	0.000	0.000	0.000
79	L	75	ILE	0	0.019	0.023	24.075	-0.062	-0.062	0.000	0.000	0.000	0.000
80	L	76	ASN	0	-0.040	-0.016	27.868	-0.214	-0.214	0.000	0.000	0.000	0.000
81	L	77	PRO	0	0.034	0.014	31.531	-0.088	-0.088	0.000	0.000	0.000	0.000
82	L	78	VAL	0	0.003	0.002	29.691	0.236	0.236	0.000	0.000	0.000	0.000
83	L	79	GLU	-1	-0.896	-0.968	31.431	8.262	8.262	0.000	0.000	0.000	0.000
84	L	80	ALA	0	-0.007	-0.019	32.073	0.291	0.291	0.000	0.000	0.000	0.000
85	L	81	ASP	-1	-0.868	-0.916	31.372	10.193	10.193	0.000	0.000	0.000	0.000
86	L	82	ASP	-1	-0.766	-0.862	27.978	10.910	10.910	0.000	0.000	0.000	0.000
87	L	83	VAL	0	-0.013	-0.002	27.053	0.496	0.496	0.000	0.000	0.000	0.000
88	L	84	ALA	0	-0.003	0.003	24.224	-0.063	-0.063	0.000	0.000	0.000	0.000
89	L	85	THR	0	-0.006	0.000	18.549	-0.288	-0.288	0.000	0.000	0.000	0.000
90	L	86	TYR	0	-0.031	-0.030	19.436	-0.148	-0.148	0.000	0.000	0.000	0.000
91	L	87	TYR	0	0.006	-0.013	14.114	0.342	0.342	0.000	0.000	0.000	0.000
92	L	89	GLN	0	0.053	0.034	10.817	-0.500	-0.500	0.000	0.000	0.000	0.000
93	L	90	GLN	0	0.041	0.002	5.045	-6.710	-6.710	0.000	0.000	0.000	0.000
94	L	91	SER	0	-0.022	-0.020	9.012	1.194	1.194	0.000	0.000	0.000	0.000
95	L	92	ASN	0	0.011	0.019	8.667	-3.317	-3.317	0.000	0.000	0.000	0.000
96	L	93	GLU	-1	-0.931	-0.961	5.733	30.926	30.926	0.000	0.000	0.000	0.000
97	L	94	ASP	-1	-0.943	-0.949	6.072	34.774	34.774	0.000	0.000	0.000	0.000
98	L	95	PRO	0	-0.009	-0.009	2.599	-7.803	-4.174	2.990	-2.670	-3.949	0.030
99	L	96	LEU	0	0.011	0.003	4.606	0.069	0.130	-0.001	-0.006	-0.054	0.000
100	L	97	THR	0	-0.050	-0.030	3.161	-4.636	-3.654	0.067	-0.384	-0.666	0.002
101	L	98	PHE	0	-0.017	-0.027	6.341	-6.303	-6.303	0.000	0.000	0.000	0.000
102	L	99	GLY	0	0.038	0.017	8.217	2.298	2.298	0.000	0.000	0.000	0.000
103	L	100	ALA	0	-0.065	-0.040	10.659	-0.644	-0.644	0.000	0.000	0.000	0.000
104	L	101	GLY	0	0.013	0.016	12.481	-0.945	-0.945	0.000	0.000	0.000	0.000
105	L	102	THR	0	-0.063	-0.048	15.818	-0.019	-0.019	0.000	0.000	0.000	0.000
106	L	103	LYS	1	0.807	0.892	19.137	-12.252	-12.252	0.000	0.000	0.000	0.000
107	L	104	LEU	0	-0.005	0.005	22.431	-0.324	-0.324	0.000	0.000	0.000	0.000
108	L	105	GLU	-1	-0.780	-0.867	25.676	11.468	11.468	0.000	0.000	0.000	0.000
109	L	106	ILE	0	0.053	0.038	28.769	-0.090	-0.090	0.000	0.000	0.000	0.000
110	L	107	LYS	1	0.838	0.922	32.436	-8.781	-8.781	0.000	0.000	0.000	0.000
111	L	108	ARG	1	0.791	0.896	34.165	-8.213	-8.213	0.000	0.000	0.000	0.000
112	L	109	ALA	0	0.009	-0.001	37.523	0.074	0.074	0.000	0.000	0.000	0.000
113	L	110	ASP	-1	-0.801	-0.888	39.061	8.115	8.115	0.000	0.000	0.000	0.000
114	L	111	ALA	0	-0.019	-0.006	40.024	-0.184	-0.184	0.000	0.000	0.000	0.000
115	L	112	ALA	0	0.048	0.026	40.510	0.189	0.189	0.000	0.000	0.000	0.000
116	L	113	PRO	0	-0.021	0.006	40.175	-0.035	-0.035	0.000	0.000	0.000	0.000
117	L	114	THR	0	0.008	-0.004	42.079	-0.229	-0.229	0.000	0.000	0.000	0.000
118	L	115	VAL	0	-0.012	-0.010	43.014	0.059	0.059	0.000	0.000	0.000	0.000
119	L	116	SER	0	-0.032	-0.012	44.633	-0.306	-0.306	0.000	0.000	0.000	0.000
120	L	117	ILE	0	-0.018	0.000	44.941	0.184	0.184	0.000	0.000	0.000	0.000
121	L	118	PHE	0	-0.010	-0.004	45.304	-0.164	-0.164	0.000	0.000	0.000	0.000
122	L	119	PRO	0	0.013	0.004	46.726	0.131	0.131	0.000	0.000	0.000	0.000
123	L	120	PRO	0	0.023	0.024	46.998	0.038	0.038	0.000	0.000	0.000	0.000
124	L	121	SER	0	0.033	0.022	48.193	-0.137	-0.137	0.000	0.000	0.000	0.000
125	L	122	SER	0	0.015	-0.015	50.222	0.067	0.067	0.000	0.000	0.000	0.000
126	L	123	GLU	-1	-0.892	-0.935	49.160	6.512	6.512	0.000	0.000	0.000	0.000
127	L	124	GLN	0	0.059	0.034	43.249	-0.050	-0.050	0.000	0.000	0.000	0.000
128	L	125	LEU	0	0.003	0.005	48.293	0.007	0.007	0.000	0.000	0.000	0.000
129	L	126	THR	0	-0.090	-0.061	50.845	-0.070	-0.070	0.000	0.000	0.000	0.000
130	L	127	SER	0	-0.046	-0.021	47.802	0.005	0.005	0.000	0.000	0.000	0.000
131	L	128	GLY	0	0.013	0.013	47.847	0.115	0.115	0.000	0.000	0.000	0.000
132	L	129	GLY	0	-0.025	-0.009	45.220	0.071	0.071	0.000	0.000	0.000	0.000
133	L	130	ALA	0	-0.013	-0.017	45.197	-0.147	-0.147	0.000	0.000	0.000	0.000
134	L	131	SER	0	-0.016	-0.016	41.298	0.103	0.103	0.000	0.000	0.000	0.000
135	L	132	VAL	0	-0.011	0.008	43.592	-0.136	-0.136	0.000	0.000	0.000	0.000
136	L	133	VAL	0	0.002	0.002	40.628	0.205	0.205	0.000	0.000	0.000	0.000
137	L	134	CYS	0	-0.031	-0.004	41.322	-0.041	-0.041	0.000	0.000	0.000	0.000
138	L	135	PHE	0	0.017	0.020	39.293	0.277	0.277	0.000	0.000	0.000	0.000
139	L	136	LEU	0	0.028	-0.010	38.449	-0.226	-0.226	0.000	0.000	0.000	0.000
140	L	137	ASN	0	-0.007	-0.024	39.084	0.227	0.227	0.000	0.000	0.000	0.000
141	L	138	ASN	0	0.011	-0.004	39.690	-0.054	-0.054	0.000	0.000	0.000	0.000
142	L	139	PHE	0	-0.021	0.013	34.713	-0.171	-0.171	0.000	0.000	0.000	0.000
143	L	140	TYR	0	0.037	0.010	32.657	0.258	0.258	0.000	0.000	0.000	0.000
144	L	141	PRO	0	0.004	-0.006	32.829	-0.263	-0.263	0.000	0.000	0.000	0.000
145	L	142	LYS	1	0.909	0.929	26.314	-11.636	-11.636	0.000	0.000	0.000	0.000
146	L	143	ASP	-1	-0.914	-0.947	29.601	10.361	10.361	0.000	0.000	0.000	0.000
147	L	144	ILE	0	-0.026	-0.008	32.415	-0.360	-0.360	0.000	0.000	0.000	0.000
148	L	145	ASN	0	-0.008	0.000	33.807	0.027	0.027	0.000	0.000	0.000	0.000
149	L	146	VAL	0	0.011	-0.011	36.058	-0.259	-0.259	0.000	0.000	0.000	0.000
150	L	147	LYS	1	0.823	0.920	37.890	-7.820	-7.820	0.000	0.000	0.000	0.000
151	L	148	TRP	0	0.013	-0.018	39.309	-0.257	-0.257	0.000	0.000	0.000	0.000
152	L	149	LYS	1	0.830	0.896	42.687	-6.978	-6.978	0.000	0.000	0.000	0.000
153	L	150	ILE	0	0.017	0.001	45.416	-0.056	-0.056	0.000	0.000	0.000	0.000
154	L	151	ASP	-1	-0.898	-0.929	48.661	6.234	6.234	0.000	0.000	0.000	0.000
155	L	152	GLY	0	-0.028	-0.019	50.204	-0.128	-0.128	0.000	0.000	0.000	0.000
156	L	153	SER	0	-0.046	-0.033	47.660	0.121	0.121	0.000	0.000	0.000	0.000
157	L	154	GLU	-1	-0.882	-0.958	40.786	7.955	7.955	0.000	0.000	0.000	0.000
158	L	155	ARG	1	0.785	0.891	41.405	-7.601	-7.601	0.000	0.000	0.000	0.000
159	L	156	GLN	0	0.057	0.028	36.024	0.264	0.264	0.000	0.000	0.000	0.000
160	L	157	ASN	0	-0.039	-0.020	37.091	0.190	0.190	0.000	0.000	0.000	0.000
161	L	158	GLY	0	0.067	0.028	36.608	-0.230	-0.230	0.000	0.000	0.000	0.000
162	L	159	VAL	0	-0.014	0.009	35.535	-0.127	-0.127	0.000	0.000	0.000	0.000
163	L	160	LEU	0	-0.017	0.008	31.705	0.321	0.321	0.000	0.000	0.000	0.000
164	L	161	ASN	0	0.000	-0.025	32.291	-0.521	-0.521	0.000	0.000	0.000	0.000
165	L	162	SER	0	-0.015	-0.003	30.945	0.473	0.473	0.000	0.000	0.000	0.000
166	L	163	TRP	0	0.049	0.016	29.952	-0.319	-0.319	0.000	0.000	0.000	0.000
167	L	164	THR	0	-0.024	-0.012	30.744	0.112	0.112	0.000	0.000	0.000	0.000
168	L	165	ASP	-1	-0.787	-0.879	27.549	11.619	11.619	0.000	0.000	0.000	0.000
169	L	166	GLN	0	-0.022	-0.031	29.838	-0.593	-0.593	0.000	0.000	0.000	0.000
170	L	167	ASP	-1	-0.765	-0.869	31.697	8.588	8.588	0.000	0.000	0.000	0.000
171	L	168	SER	0	-0.057	-0.031	34.035	-0.252	-0.252	0.000	0.000	0.000	0.000
172	L	169	LYS	1	0.749	0.858	35.294	-8.321	-8.321	0.000	0.000	0.000	0.000
173	L	170	ASP	-1	-0.753	-0.880	38.778	7.809	7.809	0.000	0.000	0.000	0.000
174	L	171	SER	0	0.008	0.009	34.918	-0.130	-0.130	0.000	0.000	0.000	0.000
175	L	172	THR	0	-0.052	-0.011	35.326	0.227	0.227	0.000	0.000	0.000	0.000
176	L	173	TYR	0	-0.035	-0.027	29.344	0.199	0.199	0.000	0.000	0.000	0.000
177	L	174	SER	0	0.018	0.012	35.001	-0.436	-0.436	0.000	0.000	0.000	0.000
178	L	175	MET	0	-0.053	0.025	33.958	0.321	0.321	0.000	0.000	0.000	0.000
179	L	176	SER	0	-0.012	-0.002	35.460	-0.305	-0.305	0.000	0.000	0.000	0.000
180	L	177	SER	0	0.025	0.001	35.674	0.245	0.245	0.000	0.000	0.000	0.000
181	L	178	THR	0	0.013	-0.001	37.295	-0.338	-0.338	0.000	0.000	0.000	0.000
182	L	179	LEU	0	0.016	0.033	38.230	0.198	0.198	0.000	0.000	0.000	0.000
183	L	180	THR	0	-0.018	-0.010	39.567	-0.233	-0.233	0.000	0.000	0.000	0.000
184	L	181	LEU	0	-0.034	-0.005	41.480	0.057	0.057	0.000	0.000	0.000	0.000
185	L	182	THR	0	0.045	0.019	44.169	-0.003	-0.003	0.000	0.000	0.000	0.000
186	L	183	LYS	1	0.818	0.891	46.487	-6.054	-6.054	0.000	0.000	0.000	0.000
187	L	184	ASP	-1	-0.796	-0.885	49.836	6.195	6.195	0.000	0.000	0.000	0.000
188	L	185	GLU	-1	-0.841	-0.922	45.405	7.084	7.084	0.000	0.000	0.000	0.000
189	L	186	TYR	0	0.032	0.014	48.311	-0.065	-0.065	0.000	0.000	0.000	0.000
190	L	187	GLU	-1	-0.831	-0.909	49.912	5.864	5.864	0.000	0.000	0.000	0.000
191	L	188	ARG	1	0.839	0.907	49.691	-6.465	-6.465	0.000	0.000	0.000	0.000
192	L	189	HIS	0	0.012	0.027	49.644	-0.076	-0.076	0.000	0.000	0.000	0.000
193	L	190	ASN	0	-0.001	0.001	53.545	-0.014	-0.014	0.000	0.000	0.000	0.000
194	L	191	SER	0	-0.016	-0.002	53.132	0.013	0.013	0.000	0.000	0.000	0.000
195	L	192	TYR	0	0.013	-0.012	47.387	0.138	0.138	0.000	0.000	0.000	0.000
196	L	193	THR	0	0.004	-0.005	47.505	-0.041	-0.041	0.000	0.000	0.000	0.000
197	L	195	GLU	-1	-0.821	-0.902	43.128	6.936	6.936	0.000	0.000	0.000	0.000
198	L	196	ALA	0	0.050	0.035	40.447	0.238	0.238	0.000	0.000	0.000	0.000
199	L	197	THR	0	-0.019	-0.001	38.605	-0.222	-0.222	0.000	0.000	0.000	0.000
200	L	198	HIS	0	0.036	0.017	36.520	0.023	0.023	0.000	0.000	0.000	0.000
201	L	199	LYS	1	0.851	0.905	36.438	-8.282	-8.282	0.000	0.000	0.000	0.000
202	L	200	THR	0	-0.008	-0.019	39.172	-0.184	-0.184	0.000	0.000	0.000	0.000
203	L	201	SER	0	-0.059	-0.031	42.536	-0.247	-0.247	0.000	0.000	0.000	0.000
204	L	202	THR	0	0.002	0.009	43.766	0.093	0.093	0.000	0.000	0.000	0.000
205	L	203	SER	0	-0.033	-0.008	46.271	-0.090	-0.090	0.000	0.000	0.000	0.000
206	L	204	PRO	0	0.018	0.002	44.186	0.138	0.138	0.000	0.000	0.000	0.000
207	L	205	ILE	0	-0.009	0.004	43.658	-0.190	-0.190	0.000	0.000	0.000	0.000
208	L	206	VAL	0	0.004	-0.007	44.941	0.158	0.158	0.000	0.000	0.000	0.000
209	L	207	LYS	1	0.830	0.902	47.021	-6.684	-6.684	0.000	0.000	0.000	0.000
210	L	208	SER	0	0.041	0.018	47.973	0.136	0.136	0.000	0.000	0.000	0.000
211	L	209	PHE	0	-0.005	0.000	48.627	-0.083	-0.083	0.000	0.000	0.000	0.000
212	L	210	ASN	0	0.020	0.005	52.871	0.115	0.115	0.000	0.000	0.000	0.000
213	L	211	ARG	1	0.842	0.934	52.853	-6.010	-6.010	0.000	0.000	0.000	0.000

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