FMO DATABASE

FMODB ID: YNQ62

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	OptHSide
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	-2144616.062432
FMO2-HF: Nuclear repulsion	2061947.755168
FMO2-HF: Total energy	-82668.307264
FMO2-MP2: Total energy	-82906.774697

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.
-100.685	-98.202	7.009	-3.654	-5.836	0.037

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 : -0.911 / q_NPA : -0.971

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	0.035	0.024	3.801	-4.032	-2.128	-0.010	-0.773	-1.121	0.005
4	L	4	LEU	0	-0.002	-0.003	5.295	-3.442	-3.385	-0.001	-0.004	-0.052	0.000
5	L	5	THR	0	-0.001	-0.004	8.633	0.017	0.017	0.000	0.000	0.000	0.000
6	L	6	GLN	0	0.009	-0.009	11.444	-0.004	-0.004	0.000	0.000	0.000	0.000
7	L	7	SER	0	-0.044	0.021	14.681	-0.241	-0.241	0.000	0.000	0.000	0.000
8	L	8	PRO	0	0.072	0.011	17.995	-0.265	-0.265	0.000	0.000	0.000	0.000
9	L	9	ALA	0	0.062	0.030	17.938	0.210	0.210	0.000	0.000	0.000	0.000
10	L	10	ILE	0	-0.056	-0.017	19.163	-0.118	-0.118	0.000	0.000	0.000	0.000
11	L	11	MET	0	-0.026	-0.006	22.787	0.038	0.038	0.000	0.000	0.000	0.000
12	L	12	SER	0	0.017	-0.020	25.484	0.046	0.046	0.000	0.000	0.000	0.000
13	L	13	ALA	0	-0.051	-0.018	29.117	-0.024	-0.024	0.000	0.000	0.000	0.000
14	L	14	SER	0	-0.008	-0.020	31.419	-0.096	-0.096	0.000	0.000	0.000	0.000
15	L	15	LEU	0	0.021	-0.005	34.221	0.132	0.132	0.000	0.000	0.000	0.000
16	L	16	GLY	0	-0.032	-0.011	35.449	-0.192	-0.192	0.000	0.000	0.000	0.000
17	L	17	GLU	-1	-0.821	-0.867	32.825	9.199	9.199	0.000	0.000	0.000	0.000
18	L	18	ARG	1	0.993	1.002	29.944	-9.772	-9.772	0.000	0.000	0.000	0.000
19	L	19	VAL	0	-0.029	-0.031	25.768	0.108	0.108	0.000	0.000	0.000	0.000
20	L	20	THR	0	0.007	0.009	23.550	-0.032	-0.032	0.000	0.000	0.000	0.000
21	L	21	MET	0	-0.001	0.035	20.212	0.226	0.226	0.000	0.000	0.000	0.000
22	L	22	THR	0	-0.005	-0.014	18.173	0.230	0.230	0.000	0.000	0.000	0.000
23	L	23	CYS	0	-0.038	-0.003	12.959	0.590	0.590	0.000	0.000	0.000	0.000
24	L	24	THR	0	-0.001	0.012	12.684	-0.783	-0.783	0.000	0.000	0.000	0.000
25	L	25	ALA	0	-0.011	-0.007	8.948	1.322	1.322	0.000	0.000	0.000	0.000
26	L	26	SER	0	-0.001	0.005	5.803	-1.865	-1.865	0.000	0.000	0.000	0.000
27	L	27	SER	0	0.025	0.000	7.137	-0.479	-0.479	0.000	0.000	0.000	0.000
28	L	27	SER	0	-0.024	-0.021	9.135	-0.432	-0.432	0.000	0.000	0.000	0.000
29	L	28	VAL	0	-0.033	-0.010	8.736	1.854	1.854	0.000	0.000	0.000	0.000
30	L	29	SER	0	0.028	0.030	11.475	-1.757	-1.757	0.000	0.000	0.000	0.000
31	L	30	SER	0	0.054	0.029	14.243	0.539	0.539	0.000	0.000	0.000	0.000
32	L	31	SER	0	0.000	0.002	16.678	-0.223	-0.223	0.000	0.000	0.000	0.000
33	L	32	ASN	0	-0.027	-0.021	12.007	-1.149	-1.149	0.000	0.000	0.000	0.000
34	L	33	LEU	0	0.011	0.014	11.772	1.610	1.610	0.000	0.000	0.000	0.000
35	L	34	HIS	0	0.001	0.013	13.863	-1.920	-1.920	0.000	0.000	0.000	0.000
36	L	35	TRP	0	0.042	0.011	15.158	1.158	1.158	0.000	0.000	0.000	0.000
37	L	36	TYR	0	-0.006	-0.012	15.234	-0.862	-0.862	0.000	0.000	0.000	0.000
38	L	37	GLN	0	0.038	0.032	19.057	-0.016	-0.016	0.000	0.000	0.000	0.000
39	L	38	GLN	0	0.019	-0.002	19.300	0.007	0.007	0.000	0.000	0.000	0.000
40	L	39	LYS	1	0.878	0.924	22.432	-10.717	-10.717	0.000	0.000	0.000	0.000
41	L	40	PRO	0	0.052	0.003	25.479	0.186	0.186	0.000	0.000	0.000	0.000
42	L	41	GLY	0	-0.002	0.013	25.853	-0.371	-0.371	0.000	0.000	0.000	0.000
43	L	42	SER	0	-0.019	0.000	26.143	-0.025	-0.025	0.000	0.000	0.000	0.000
44	L	43	SER	0	0.025	0.025	22.701	0.332	0.332	0.000	0.000	0.000	0.000
45	L	44	PRO	0	0.019	-0.003	18.355	-0.394	-0.394	0.000	0.000	0.000	0.000
46	L	45	LYS	1	0.853	0.921	20.900	-12.091	-12.091	0.000	0.000	0.000	0.000
47	L	46	LEU	0	0.007	0.020	18.712	0.341	0.341	0.000	0.000	0.000	0.000
48	L	47	TRP	0	-0.015	-0.007	20.856	-0.491	-0.491	0.000	0.000	0.000	0.000
49	L	48	ILE	0	0.019	0.004	20.702	-0.462	-0.462	0.000	0.000	0.000	0.000
50	L	49	TYR	0	-0.013	-0.012	18.939	0.738	0.738	0.000	0.000	0.000	0.000
51	L	50	SER	0	-0.021	-0.037	17.783	-0.641	-0.641	0.000	0.000	0.000	0.000
52	L	51	THR	0	-0.050	-0.041	17.201	-0.288	-0.288	0.000	0.000	0.000	0.000
53	L	52	SER	0	-0.077	-0.046	19.012	-0.341	-0.341	0.000	0.000	0.000	0.000
54	L	53	ASN	0	-0.002	0.020	22.392	-0.217	-0.217	0.000	0.000	0.000	0.000
55	L	54	LEU	0	-0.004	0.011	23.415	0.496	0.496	0.000	0.000	0.000	0.000
56	L	55	ALA	0	0.009	0.008	23.652	-0.157	-0.157	0.000	0.000	0.000	0.000
57	L	56	SER	0	0.014	-0.011	25.657	-0.425	-0.425	0.000	0.000	0.000	0.000
58	L	57	GLY	0	-0.013	-0.010	28.578	0.146	0.146	0.000	0.000	0.000	0.000
59	L	58	VAL	0	-0.032	0.004	25.759	-0.032	-0.032	0.000	0.000	0.000	0.000
60	L	59	PRO	0	-0.004	-0.001	29.161	-0.169	-0.169	0.000	0.000	0.000	0.000
61	L	60	ALA	0	0.067	0.016	30.281	0.259	0.259	0.000	0.000	0.000	0.000
62	L	61	ARG	1	0.665	0.808	31.126	-9.227	-9.227	0.000	0.000	0.000	0.000
63	L	62	PHE	0	0.038	0.025	25.839	0.261	0.261	0.000	0.000	0.000	0.000
64	L	63	SER	0	0.000	-0.001	26.411	-0.149	-0.149	0.000	0.000	0.000	0.000
65	L	64	GLY	0	0.043	0.027	22.257	0.289	0.289	0.000	0.000	0.000	0.000
66	L	65	SER	0	-0.049	-0.033	21.721	-0.569	-0.569	0.000	0.000	0.000	0.000
67	L	66	GLY	0	0.058	0.019	19.062	0.593	0.593	0.000	0.000	0.000	0.000
68	L	67	SER	0	-0.016	-0.012	17.481	-0.444	-0.444	0.000	0.000	0.000	0.000
69	L	68	GLY	0	0.045	0.040	15.433	-0.033	-0.033	0.000	0.000	0.000	0.000
70	L	69	THR	0	-0.001	-0.001	11.681	0.783	0.783	0.000	0.000	0.000	0.000
71	L	70	SER	0	0.003	0.006	13.783	0.749	0.749	0.000	0.000	0.000	0.000
72	L	71	TYR	0	0.016	0.012	13.406	-1.013	-1.013	0.000	0.000	0.000	0.000
73	L	72	SER	0	0.006	-0.009	17.633	0.181	0.181	0.000	0.000	0.000	0.000
74	L	73	LEU	0	-0.033	0.007	20.294	-0.216	-0.216	0.000	0.000	0.000	0.000
75	L	74	THR	0	-0.023	-0.056	22.243	0.027	0.027	0.000	0.000	0.000	0.000
76	L	75	ILE	0	0.012	0.008	25.887	-0.067	-0.067	0.000	0.000	0.000	0.000
77	L	76	SER	0	-0.054	-0.027	28.734	-0.093	-0.093	0.000	0.000	0.000	0.000
78	L	77	SER	0	0.037	0.001	32.132	-0.219	-0.219	0.000	0.000	0.000	0.000
79	L	78	MET	0	-0.034	0.012	29.275	0.072	0.072	0.000	0.000	0.000	0.000
80	L	79	GLU	-1	-0.799	-0.894	32.395	8.233	8.233	0.000	0.000	0.000	0.000
81	L	80	ALA	0	0.062	0.012	32.424	0.265	0.265	0.000	0.000	0.000	0.000
82	L	81	GLU	-1	-0.873	-0.907	32.109	9.274	9.274	0.000	0.000	0.000	0.000
83	L	82	ASP	-1	-0.751	-0.848	28.647	10.239	10.239	0.000	0.000	0.000	0.000
84	L	83	ALA	0	-0.013	0.016	27.315	0.507	0.507	0.000	0.000	0.000	0.000
85	L	84	ALA	0	-0.040	-0.023	24.559	-0.131	-0.131	0.000	0.000	0.000	0.000
86	L	85	THR	0	-0.019	0.002	18.861	-0.111	-0.111	0.000	0.000	0.000	0.000
87	L	86	TYR	0	-0.015	-0.020	19.550	0.003	0.003	0.000	0.000	0.000	0.000
88	L	87	TYR	0	0.012	0.020	14.218	0.107	0.107	0.000	0.000	0.000	0.000
89	L	89	HIS	0	-0.002	-0.027	10.317	0.265	0.265	0.000	0.000	0.000	0.000
90	L	90	GLN	0	0.054	0.026	4.793	-4.035	-3.970	-0.001	-0.001	-0.063	0.000
91	L	91	TYR	0	-0.021	-0.017	8.511	1.663	1.663	0.000	0.000	0.000	0.000
92	L	92	HIS	0	0.016	0.013	8.502	-2.403	-2.403	0.000	0.000	0.000	0.000
93	L	93	ARG	1	0.931	0.960	2.310	-72.536	-73.840	6.596	-2.335	-2.957	0.032
94	L	94	SER	0	-0.006	0.026	4.781	2.282	2.352	-0.001	-0.004	-0.064	0.000
95	L	95	PRO	0	0.016	-0.016	2.709	0.897	2.096	0.417	-0.415	-1.200	0.000
96	L	96	TYR	0	0.002	0.007	4.035	2.898	3.133	0.000	-0.060	-0.175	0.000
97	L	97	THR	0	-0.012	-0.009	3.498	-1.592	-1.335	0.009	-0.062	-0.204	0.000
98	L	98	PHE	0	-0.004	-0.013	6.771	-2.925	-2.925	0.000	0.000	0.000	0.000
99	L	99	GLY	0	0.042	0.032	8.754	1.856	1.856	0.000	0.000	0.000	0.000
100	L	100	GLY	0	-0.041	-0.030	10.915	-0.500	-0.500	0.000	0.000	0.000	0.000
101	L	101	GLY	0	-0.024	-0.021	12.925	-1.025	-1.025	0.000	0.000	0.000	0.000
102	L	102	THR	0	-0.050	-0.033	15.872	0.245	0.245	0.000	0.000	0.000	0.000
103	L	103	LYS	1	0.850	0.904	19.170	-11.812	-11.812	0.000	0.000	0.000	0.000
104	L	104	LEU	0	-0.010	-0.012	22.215	-0.104	-0.104	0.000	0.000	0.000	0.000
105	L	105	GLU	-1	-0.829	-0.852	25.288	10.160	10.160	0.000	0.000	0.000	0.000
106	L	106	ILE	0	0.043	0.010	28.531	-0.019	-0.019	0.000	0.000	0.000	0.000
107	L	107	LYS	1	0.826	0.910	32.174	-9.267	-9.267	0.000	0.000	0.000	0.000
108	L	108	ARG	1	0.824	0.912	33.758	-8.116	-8.116	0.000	0.000	0.000	0.000
109	L	109	ALA	0	0.003	0.004	37.243	0.098	0.098	0.000	0.000	0.000	0.000
110	L	110	ASP	-1	-0.857	-0.932	37.315	8.422	8.422	0.000	0.000	0.000	0.000
111	L	111	ALA	0	-0.043	-0.028	39.218	-0.224	-0.224	0.000	0.000	0.000	0.000
112	L	112	ALA	0	0.029	0.019	39.751	0.196	0.196	0.000	0.000	0.000	0.000
113	L	113	PRO	0	0.004	0.015	39.350	-0.042	-0.042	0.000	0.000	0.000	0.000
114	L	114	THR	0	-0.023	-0.016	41.370	-0.163	-0.163	0.000	0.000	0.000	0.000
115	L	115	VAL	0	0.000	-0.011	42.194	0.047	0.047	0.000	0.000	0.000	0.000
116	L	116	SER	0	-0.055	-0.029	44.178	-0.265	-0.265	0.000	0.000	0.000	0.000
117	L	117	ILE	0	-0.020	0.010	44.693	0.170	0.170	0.000	0.000	0.000	0.000
118	L	118	PHE	0	-0.012	-0.009	45.047	-0.169	-0.169	0.000	0.000	0.000	0.000
119	L	119	PRO	0	0.004	0.000	46.862	0.129	0.129	0.000	0.000	0.000	0.000
120	L	120	PRO	0	0.014	0.014	47.657	0.020	0.020	0.000	0.000	0.000	0.000
121	L	121	SER	0	0.031	0.029	49.048	-0.126	-0.126	0.000	0.000	0.000	0.000
122	L	122	SER	0	0.041	0.019	50.948	0.050	0.050	0.000	0.000	0.000	0.000
123	L	123	GLU	-1	-0.893	-0.943	50.955	6.197	6.197	0.000	0.000	0.000	0.000
124	L	124	GLN	0	0.065	0.005	44.417	-0.053	-0.053	0.000	0.000	0.000	0.000
125	L	125	LEU	0	-0.001	0.004	49.627	0.047	0.047	0.000	0.000	0.000	0.000
126	L	126	THR	0	-0.078	-0.040	51.588	-0.063	-0.063	0.000	0.000	0.000	0.000
127	L	127	SER	0	-0.083	-0.038	48.624	0.006	0.006	0.000	0.000	0.000	0.000
128	L	128	GLY	0	0.012	-0.002	49.319	0.071	0.071	0.000	0.000	0.000	0.000
129	L	129	GLY	0	-0.018	-0.004	46.224	0.116	0.116	0.000	0.000	0.000	0.000
130	L	130	ALA	0	-0.031	-0.023	45.698	-0.142	-0.142	0.000	0.000	0.000	0.000
131	L	131	SER	0	-0.009	-0.011	41.982	0.116	0.116	0.000	0.000	0.000	0.000
132	L	132	VAL	0	-0.032	0.001	43.641	-0.143	-0.143	0.000	0.000	0.000	0.000
133	L	133	VAL	0	0.016	0.012	40.884	0.229	0.229	0.000	0.000	0.000	0.000
134	L	134	CYS	0	-0.027	0.001	40.870	0.007	0.007	0.000	0.000	0.000	0.000
135	L	135	PHE	0	-0.009	-0.004	40.156	0.258	0.258	0.000	0.000	0.000	0.000
136	L	136	LEU	0	0.009	-0.008	37.644	-0.171	-0.171	0.000	0.000	0.000	0.000
137	L	137	ASN	0	0.022	-0.008	38.489	0.376	0.376	0.000	0.000	0.000	0.000
138	L	138	ASN	0	-0.010	-0.020	39.121	-0.122	-0.122	0.000	0.000	0.000	0.000
139	L	139	PHE	0	-0.022	0.015	34.215	-0.130	-0.130	0.000	0.000	0.000	0.000
140	L	140	TYR	0	0.020	-0.025	31.563	0.172	0.172	0.000	0.000	0.000	0.000
141	L	141	PRO	0	0.032	0.007	32.151	-0.183	-0.183	0.000	0.000	0.000	0.000
142	L	142	LYS	1	0.973	0.988	26.092	-11.407	-11.407	0.000	0.000	0.000	0.000
143	L	143	ASP	-1	-0.875	-0.910	29.426	10.529	10.529	0.000	0.000	0.000	0.000
144	L	144	ILE	0	0.008	0.003	31.595	-0.339	-0.339	0.000	0.000	0.000	0.000
145	L	145	ASN	0	-0.056	-0.020	32.621	0.157	0.157	0.000	0.000	0.000	0.000
146	L	146	VAL	0	0.046	0.015	34.739	-0.278	-0.278	0.000	0.000	0.000	0.000
147	L	147	LYS	1	0.802	0.891	36.158	-7.943	-7.943	0.000	0.000	0.000	0.000
148	L	148	TRP	0	0.041	0.013	38.302	-0.336	-0.336	0.000	0.000	0.000	0.000
149	L	149	LYS	1	0.834	0.876	41.149	-7.276	-7.276	0.000	0.000	0.000	0.000
150	L	150	ILE	0	-0.016	-0.005	43.507	-0.122	-0.122	0.000	0.000	0.000	0.000
151	L	151	ASP	-1	-0.765	-0.883	46.468	6.236	6.236	0.000	0.000	0.000	0.000
152	L	152	GLY	0	-0.028	-0.010	47.869	-0.021	-0.021	0.000	0.000	0.000	0.000
153	L	153	SER	0	-0.007	0.001	45.001	0.155	0.155	0.000	0.000	0.000	0.000
154	L	154	GLU	-1	-0.818	-0.896	38.024	8.273	8.273	0.000	0.000	0.000	0.000
155	L	155	ARG	1	0.731	0.822	40.086	-7.615	-7.615	0.000	0.000	0.000	0.000
156	L	156	GLN	0	-0.008	-0.018	34.244	0.264	0.264	0.000	0.000	0.000	0.000
157	L	157	ASN	0	-0.017	0.009	35.092	0.051	0.051	0.000	0.000	0.000	0.000
158	L	158	GLY	0	0.095	0.044	35.677	-0.252	-0.252	0.000	0.000	0.000	0.000
159	L	159	VAL	0	-0.032	-0.010	35.110	-0.161	-0.161	0.000	0.000	0.000	0.000
160	L	160	LEU	0	-0.009	0.001	32.172	0.333	0.333	0.000	0.000	0.000	0.000
161	L	161	ASN	0	0.023	0.017	31.521	-0.536	-0.536	0.000	0.000	0.000	0.000
162	L	162	SER	0	0.001	0.006	31.149	0.388	0.388	0.000	0.000	0.000	0.000
163	L	163	TRP	0	0.034	0.004	28.975	-0.187	-0.187	0.000	0.000	0.000	0.000
164	L	164	THR	0	0.013	0.017	30.915	0.110	0.110	0.000	0.000	0.000	0.000
165	L	165	ASP	-1	-0.848	-0.930	27.940	11.073	11.073	0.000	0.000	0.000	0.000
166	L	166	GLN	0	-0.055	-0.021	30.474	-0.088	-0.088	0.000	0.000	0.000	0.000
167	L	167	ASP	-1	-0.767	-0.859	32.450	7.973	7.973	0.000	0.000	0.000	0.000
168	L	168	SER	0	-0.024	-0.028	34.828	0.000	0.000	0.000	0.000	0.000	0.000
169	L	169	LYS	1	0.779	0.864	36.326	-7.844	-7.844	0.000	0.000	0.000	0.000
170	L	170	ASP	-1	-0.766	-0.868	39.466	7.741	7.741	0.000	0.000	0.000	0.000
171	L	171	SER	0	-0.020	-0.008	35.265	0.075	0.075	0.000	0.000	0.000	0.000
172	L	172	THR	0	-0.102	-0.058	35.645	0.160	0.160	0.000	0.000	0.000	0.000
173	L	173	TYR	0	-0.046	-0.043	29.227	0.240	0.240	0.000	0.000	0.000	0.000
174	L	174	SER	0	0.048	0.020	34.553	-0.369	-0.369	0.000	0.000	0.000	0.000
175	L	175	MET	0	-0.053	-0.010	33.067	0.310	0.310	0.000	0.000	0.000	0.000
176	L	176	SER	0	-0.005	0.009	35.364	-0.303	-0.303	0.000	0.000	0.000	0.000
177	L	177	SER	0	-0.027	-0.024	35.632	0.218	0.218	0.000	0.000	0.000	0.000
178	L	178	THR	0	0.021	-0.001	37.075	-0.344	-0.344	0.000	0.000	0.000	0.000
179	L	179	LEU	0	0.005	0.019	37.988	0.222	0.222	0.000	0.000	0.000	0.000
180	L	180	THR	0	-0.011	-0.003	39.576	-0.258	-0.258	0.000	0.000	0.000	0.000
181	L	181	LEU	0	-0.025	-0.005	41.068	0.098	0.098	0.000	0.000	0.000	0.000
182	L	182	THR	0	0.069	0.025	43.820	-0.089	-0.089	0.000	0.000	0.000	0.000
183	L	183	LYS	1	0.884	0.916	46.587	-5.892	-5.892	0.000	0.000	0.000	0.000
184	L	184	ASP	-1	-0.781	-0.896	49.807	6.048	6.048	0.000	0.000	0.000	0.000
185	L	185	GLU	-1	-0.885	-0.917	43.716	7.195	7.195	0.000	0.000	0.000	0.000
186	L	186	TYR	0	0.053	0.036	47.690	0.043	0.043	0.000	0.000	0.000	0.000
187	L	187	GLU	-1	-0.834	-0.905	49.075	5.794	5.794	0.000	0.000	0.000	0.000
188	L	188	ARG	1	0.788	0.909	49.912	-6.284	-6.284	0.000	0.000	0.000	0.000
189	L	189	HIS	1	0.863	0.933	47.311	-6.574	-6.574	0.000	0.000	0.000	0.000
190	L	190	ASN	0	-0.049	-0.017	51.677	-0.085	-0.085	0.000	0.000	0.000	0.000
191	L	191	SER	0	0.013	0.000	50.969	-0.020	-0.020	0.000	0.000	0.000	0.000
192	L	192	TYR	0	-0.042	-0.019	46.041	0.197	0.197	0.000	0.000	0.000	0.000
193	L	193	THR	0	-0.011	-0.005	45.176	-0.128	-0.128	0.000	0.000	0.000	0.000
194	L	195	GLU	-1	-0.828	-0.897	41.539	7.359	7.359	0.000	0.000	0.000	0.000
195	L	196	ALA	0	0.046	0.020	39.012	0.250	0.250	0.000	0.000	0.000	0.000
196	L	197	THR	0	-0.015	0.007	37.655	-0.114	-0.114	0.000	0.000	0.000	0.000
197	L	198	HIS	0	0.025	-0.005	35.723	0.061	0.061	0.000	0.000	0.000	0.000
198	L	199	LYS	1	0.954	0.959	31.773	-9.746	-9.746	0.000	0.000	0.000	0.000
199	L	200	THR	0	-0.009	-0.006	37.687	-0.176	-0.176	0.000	0.000	0.000	0.000
200	L	201	SER	0	-0.106	-0.050	40.632	-0.265	-0.265	0.000	0.000	0.000	0.000
201	L	202	THR	0	0.026	0.018	41.189	0.140	0.140	0.000	0.000	0.000	0.000
202	L	203	SER	0	-0.023	-0.007	42.940	-0.054	-0.054	0.000	0.000	0.000	0.000
203	L	204	PRO	0	-0.019	-0.020	42.219	0.014	0.014	0.000	0.000	0.000	0.000
204	L	205	ILE	0	0.023	0.025	42.323	-0.195	-0.195	0.000	0.000	0.000	0.000
205	L	206	VAL	0	0.014	-0.003	43.894	0.145	0.145	0.000	0.000	0.000	0.000
206	L	207	LYS	1	0.898	0.963	46.087	-6.666	-6.666	0.000	0.000	0.000	0.000
207	L	208	SER	0	0.018	-0.018	46.961	0.145	0.145	0.000	0.000	0.000	0.000
208	L	209	PHE	0	-0.008	-0.006	47.868	-0.088	-0.088	0.000	0.000	0.000	0.000
209	L	210	ASN	0	0.053	0.024	51.849	0.126	0.126	0.000	0.000	0.000	0.000
210	L	211	ARG	1	0.895	0.945	52.646	-5.894	-5.894	0.000	0.000	0.000	0.000
211	L	212	ASN	0	0.011	0.023	55.319	-0.092	-0.092	0.000	0.000	0.000	0.000

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