FMO DATABASE

FMODB ID: 94QY2

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

Total energy (hartree)

FMO2-HF: Electronic energy	-2075799.622673
FMO2-HF: Nuclear repulsion	1993732.276651
FMO2-HF: Total energy	-82067.346022
FMO2-MP2: Total energy	-82302.504701

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.
2.121	7.654	1.977	-2.834	-4.673	0.027

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 : -0.936 / 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	0.005	0.006	3.786	0.345	2.337	-0.009	-0.879	-1.104	0.006
4	L	4	MET	0	-0.002	0.008	5.558	-3.072	-3.072	0.000	0.000	0.000	0.000
5	L	5	THR	0	-0.011	-0.021	8.723	-0.236	-0.236	0.000	0.000	0.000	0.000
6	L	6	GLN	0	-0.019	-0.034	11.690	0.209	0.209	0.000	0.000	0.000	0.000
7	L	7	SER	0	-0.035	-0.009	14.879	-0.390	-0.390	0.000	0.000	0.000	0.000
8	L	8	PRO	0	0.059	0.045	17.966	-0.002	-0.002	0.000	0.000	0.000	0.000
9	L	9	LYS	1	0.891	0.943	16.338	-16.577	-16.577	0.000	0.000	0.000	0.000
10	L	10	SER	0	-0.022	-0.021	19.813	0.047	0.047	0.000	0.000	0.000	0.000
11	L	11	MET	0	0.004	0.008	23.271	-0.184	-0.184	0.000	0.000	0.000	0.000
12	L	12	GLY	0	0.028	0.036	26.111	-0.010	-0.010	0.000	0.000	0.000	0.000
13	L	13	MET	0	-0.065	-0.036	28.976	-0.106	-0.106	0.000	0.000	0.000	0.000
14	L	14	SER	0	-0.050	-0.057	31.767	-0.091	-0.091	0.000	0.000	0.000	0.000
15	L	15	VAL	0	-0.001	-0.013	34.504	0.121	0.121	0.000	0.000	0.000	0.000
16	L	16	GLY	0	-0.013	0.007	35.251	-0.235	-0.235	0.000	0.000	0.000	0.000
17	L	17	GLU	-1	-0.793	-0.859	33.312	8.822	8.822	0.000	0.000	0.000	0.000
18	L	18	ALA	0	0.020	0.020	31.261	0.178	0.178	0.000	0.000	0.000	0.000
19	L	19	VAL	0	-0.018	-0.021	26.199	0.052	0.052	0.000	0.000	0.000	0.000
20	L	20	THR	0	0.000	0.000	23.505	-0.004	-0.004	0.000	0.000	0.000	0.000
21	L	21	LEU	0	-0.009	0.003	20.069	0.094	0.094	0.000	0.000	0.000	0.000
22	L	22	ASN	0	-0.072	-0.068	18.501	0.242	0.242	0.000	0.000	0.000	0.000
23	L	23	CYS	0	-0.021	0.001	13.099	0.336	0.336	0.000	0.000	0.000	0.000
24	L	24	LYS	1	0.819	0.916	13.521	-16.155	-16.155	0.000	0.000	0.000	0.000
25	L	25	ALA	0	0.035	0.025	9.389	1.257	1.257	0.000	0.000	0.000	0.000
26	L	26	SER	0	0.010	0.001	6.457	-0.743	-0.743	0.000	0.000	0.000	0.000
27	L	27	GLU	-1	-0.936	-0.971	5.593	35.400	35.400	0.000	0.000	0.000	0.000
28	L	28	ASN	0	0.001	-0.016	9.432	-0.642	-0.642	0.000	0.000	0.000	0.000
29	L	29	VAL	0	0.041	0.023	8.305	1.712	1.712	0.000	0.000	0.000	0.000
30	L	30	GLY	0	-0.008	0.003	10.955	-0.730	-0.730	0.000	0.000	0.000	0.000
31	L	31	THR	0	0.035	-0.006	14.612	-0.089	-0.089	0.000	0.000	0.000	0.000
32	L	32	TYR	0	-0.042	-0.008	12.468	-0.814	-0.814	0.000	0.000	0.000	0.000
33	L	33	VAL	0	0.021	0.013	12.335	1.737	1.737	0.000	0.000	0.000	0.000
34	L	34	SER	0	-0.024	-0.015	14.262	-1.459	-1.459	0.000	0.000	0.000	0.000
35	L	35	TRP	0	-0.010	-0.009	15.361	1.085	1.085	0.000	0.000	0.000	0.000
36	L	36	TYR	0	0.003	-0.016	14.446	-0.876	-0.876	0.000	0.000	0.000	0.000
37	L	37	GLN	0	0.000	0.000	18.875	-0.013	-0.013	0.000	0.000	0.000	0.000
38	L	38	GLN	0	-0.014	-0.026	19.301	0.611	0.611	0.000	0.000	0.000	0.000
39	L	39	LYS	1	0.895	0.961	22.202	-10.673	-10.673	0.000	0.000	0.000	0.000
40	L	40	PRO	0	0.072	0.019	25.182	0.328	0.328	0.000	0.000	0.000	0.000
41	L	41	GLY	0	-0.015	-0.003	26.278	-0.305	-0.305	0.000	0.000	0.000	0.000
42	L	42	GLN	0	-0.037	-0.010	25.378	-0.321	-0.321	0.000	0.000	0.000	0.000
43	L	43	SER	0	0.018	0.023	21.767	0.358	0.358	0.000	0.000	0.000	0.000
44	L	44	PRO	0	-0.013	-0.021	17.725	-0.420	-0.420	0.000	0.000	0.000	0.000
45	L	45	VAL	0	-0.003	0.014	20.607	-0.178	-0.178	0.000	0.000	0.000	0.000
46	L	46	LEU	0	-0.021	-0.008	18.772	0.350	0.350	0.000	0.000	0.000	0.000
47	L	47	LEU	0	-0.020	-0.003	20.953	-0.657	-0.657	0.000	0.000	0.000	0.000
48	L	48	ILE	0	-0.008	-0.013	20.518	-0.562	-0.562	0.000	0.000	0.000	0.000
49	L	49	TYR	0	0.053	0.028	18.409	0.986	0.986	0.000	0.000	0.000	0.000
50	L	50	GLY	0	0.030	0.012	17.612	-0.747	-0.747	0.000	0.000	0.000	0.000
51	L	51	ALA	0	-0.012	-0.001	17.471	-0.593	-0.593	0.000	0.000	0.000	0.000
52	L	52	SER	0	-0.009	-0.020	18.913	-0.191	-0.191	0.000	0.000	0.000	0.000
53	L	53	ASN	0	-0.096	-0.027	21.522	-1.106	-1.106	0.000	0.000	0.000	0.000
54	L	54	ARG	1	0.869	0.937	23.246	-9.843	-9.843	0.000	0.000	0.000	0.000
55	L	55	TYR	0	-0.001	0.000	23.691	-0.114	-0.114	0.000	0.000	0.000	0.000
56	L	56	THR	0	0.042	-0.001	25.664	-0.342	-0.342	0.000	0.000	0.000	0.000
57	L	57	GLY	0	-0.018	-0.006	28.775	0.169	0.169	0.000	0.000	0.000	0.000
58	L	58	VAL	0	-0.045	0.002	25.660	-0.127	-0.127	0.000	0.000	0.000	0.000
59	L	59	PRO	0	0.008	0.002	29.004	-0.220	-0.220	0.000	0.000	0.000	0.000
60	L	60	ASP	-1	-0.816	-0.930	29.934	9.639	9.639	0.000	0.000	0.000	0.000
61	L	61	ARG	1	0.791	0.903	29.799	-9.649	-9.649	0.000	0.000	0.000	0.000
62	L	62	PHE	0	0.031	0.025	25.389	0.171	0.171	0.000	0.000	0.000	0.000
63	L	63	THR	0	-0.018	-0.010	26.286	-0.086	-0.086	0.000	0.000	0.000	0.000
64	L	64	GLY	0	0.026	0.020	22.304	0.258	0.258	0.000	0.000	0.000	0.000
65	L	65	SER	0	-0.021	-0.009	21.850	-0.439	-0.439	0.000	0.000	0.000	0.000
66	L	66	GLY	0	0.051	0.015	19.323	0.486	0.486	0.000	0.000	0.000	0.000
67	L	67	SER	0	-0.010	-0.022	17.376	0.273	0.273	0.000	0.000	0.000	0.000
68	L	68	ALA	0	0.009	0.015	14.754	-0.197	-0.197	0.000	0.000	0.000	0.000
69	L	69	THR	0	0.017	0.006	11.879	1.004	1.004	0.000	0.000	0.000	0.000
70	L	70	ASP	-1	-0.779	-0.870	14.097	15.695	15.695	0.000	0.000	0.000	0.000
71	L	71	PHE	0	0.006	0.015	13.429	-0.695	-0.695	0.000	0.000	0.000	0.000
72	L	72	THR	0	-0.026	-0.020	17.907	-0.110	-0.110	0.000	0.000	0.000	0.000
73	L	73	LEU	0	-0.003	0.025	20.363	-0.161	-0.161	0.000	0.000	0.000	0.000
74	L	74	THR	0	0.013	-0.013	22.045	-0.217	-0.217	0.000	0.000	0.000	0.000
75	L	75	ILE	0	-0.007	0.004	25.415	-0.051	-0.051	0.000	0.000	0.000	0.000
76	L	76	SER	0	-0.004	-0.022	28.251	-0.170	-0.170	0.000	0.000	0.000	0.000
77	L	77	SER	0	0.025	0.010	31.673	-0.294	-0.294	0.000	0.000	0.000	0.000
78	L	78	VAL	0	-0.048	-0.008	29.319	0.053	0.053	0.000	0.000	0.000	0.000
79	L	79	GLN	0	0.022	-0.003	31.841	-0.420	-0.420	0.000	0.000	0.000	0.000
80	L	80	ALA	0	0.044	0.016	32.243	0.250	0.250	0.000	0.000	0.000	0.000
81	L	81	ASP	-1	-0.866	-0.942	31.931	9.825	9.825	0.000	0.000	0.000	0.000
82	L	82	ASP	-1	-0.802	-0.881	28.298	10.565	10.565	0.000	0.000	0.000	0.000
83	L	83	ASP	-1	-0.830	-0.899	27.275	11.327	11.327	0.000	0.000	0.000	0.000
84	L	84	ALA	0	-0.027	-0.022	23.939	0.035	0.035	0.000	0.000	0.000	0.000
85	L	85	ASP	-1	-0.837	-0.900	19.582	14.334	14.334	0.000	0.000	0.000	0.000
86	L	86	TYR	0	-0.044	-0.046	19.452	0.060	0.060	0.000	0.000	0.000	0.000
87	L	87	TYR	0	-0.046	-0.013	14.004	0.725	0.725	0.000	0.000	0.000	0.000
88	L	89	GLY	0	0.035	0.011	10.507	1.412	1.412	0.000	0.000	0.000	0.000
89	L	90	GLN	0	0.000	-0.003	5.426	-6.000	-6.000	0.000	0.000	0.000	0.000
90	L	91	SER	0	0.018	-0.015	8.915	1.784	1.784	0.000	0.000	0.000	0.000
91	L	92	TYR	0	-0.062	-0.003	8.530	-2.202	-2.202	0.000	0.000	0.000	0.000
92	L	93	SER	0	0.010	0.000	5.250	-1.566	-1.566	0.000	0.000	0.000	0.000
93	L	94	SER	0	-0.050	0.004	6.209	0.852	0.852	0.000	0.000	0.000	0.000
94	L	95	PRO	0	0.037	0.012	2.679	-5.904	-3.177	1.911	-1.760	-2.878	0.020
95	L	96	LEU	0	0.014	-0.007	4.622	0.758	0.843	-0.001	-0.008	-0.075	0.000
96	L	97	THR	0	-0.033	-0.010	2.928	0.450	1.179	0.076	-0.187	-0.616	0.001
97	L	98	PHE	0	-0.006	-0.022	6.406	-4.522	-4.522	0.000	0.000	0.000	0.000
98	L	99	GLY	0	0.023	0.027	8.350	1.754	1.754	0.000	0.000	0.000	0.000
99	L	100	GLY	0	-0.003	-0.018	10.619	-0.304	-0.304	0.000	0.000	0.000	0.000
100	L	101	GLY	0	0.010	0.006	12.721	-1.076	-1.076	0.000	0.000	0.000	0.000
101	L	102	THR	0	-0.076	-0.037	15.926	0.121	0.121	0.000	0.000	0.000	0.000
102	L	103	LYS	1	0.861	0.944	19.253	-11.726	-11.726	0.000	0.000	0.000	0.000
103	L	104	LEU	0	-0.049	-0.023	22.438	-0.238	-0.238	0.000	0.000	0.000	0.000
104	L	105	GLU	-1	-0.803	-0.880	25.495	10.272	10.272	0.000	0.000	0.000	0.000
105	L	106	LEU	0	0.020	0.002	28.828	-0.112	-0.112	0.000	0.000	0.000	0.000
106	L	107	LYS	1	0.823	0.931	32.305	-8.937	-8.937	0.000	0.000	0.000	0.000
107	L	108	ARG	1	0.840	0.900	35.034	-7.768	-7.768	0.000	0.000	0.000	0.000
108	L	109	ALA	0	0.018	0.013	38.660	-0.023	-0.023	0.000	0.000	0.000	0.000
109	L	110	ASP	-1	-0.779	-0.876	41.677	7.472	7.472	0.000	0.000	0.000	0.000
110	L	111	ALA	0	-0.020	-0.015	42.709	-0.155	-0.155	0.000	0.000	0.000	0.000
111	L	112	ALA	0	0.036	0.016	43.659	0.125	0.125	0.000	0.000	0.000	0.000
112	L	113	PRO	0	0.000	0.013	43.741	0.006	0.006	0.000	0.000	0.000	0.000
113	L	114	THR	0	-0.014	0.008	45.474	-0.222	-0.222	0.000	0.000	0.000	0.000
114	L	115	SER	0	-0.011	-0.017	46.505	0.137	0.137	0.000	0.000	0.000	0.000
115	L	116	SER	0	-0.013	-0.005	47.722	-0.200	-0.200	0.000	0.000	0.000	0.000
116	L	117	ILE	0	-0.029	-0.012	48.113	0.136	0.136	0.000	0.000	0.000	0.000
117	L	118	PHE	0	-0.002	-0.006	46.665	-0.094	-0.094	0.000	0.000	0.000	0.000
118	L	119	PRO	0	0.006	0.004	50.083	0.097	0.097	0.000	0.000	0.000	0.000
119	L	120	PRO	0	-0.005	0.008	50.452	0.075	0.075	0.000	0.000	0.000	0.000
120	L	121	SER	0	-0.002	-0.014	50.639	-0.103	-0.103	0.000	0.000	0.000	0.000
121	L	122	SER	0	0.027	-0.010	52.300	-0.027	-0.027	0.000	0.000	0.000	0.000
122	L	123	GLU	-1	-0.815	-0.903	50.765	6.158	6.158	0.000	0.000	0.000	0.000
123	L	124	GLN	0	0.029	0.020	46.499	-0.041	-0.041	0.000	0.000	0.000	0.000
124	L	125	LEU	0	0.020	0.025	50.424	-0.001	-0.001	0.000	0.000	0.000	0.000
125	L	126	SER	0	-0.022	-0.003	53.511	-0.098	-0.098	0.000	0.000	0.000	0.000
126	L	127	SER	0	-0.106	-0.063	49.356	0.021	0.021	0.000	0.000	0.000	0.000
127	L	128	GLY	0	0.032	0.017	50.760	0.060	0.060	0.000	0.000	0.000	0.000
128	L	129	GLY	0	-0.048	-0.023	48.907	0.022	0.022	0.000	0.000	0.000	0.000
129	L	130	ALA	0	-0.002	-0.015	49.437	-0.095	-0.095	0.000	0.000	0.000	0.000
130	L	131	SER	0	-0.019	-0.006	45.214	0.057	0.057	0.000	0.000	0.000	0.000
131	L	132	VAL	0	-0.016	0.004	47.549	-0.091	-0.091	0.000	0.000	0.000	0.000
132	L	133	VAL	0	0.011	0.007	43.638	0.145	0.145	0.000	0.000	0.000	0.000
133	L	134	CYS	0	-0.050	-0.012	45.081	-0.051	-0.051	0.000	0.000	0.000	0.000
134	L	135	PHE	0	0.009	-0.008	40.297	0.177	0.177	0.000	0.000	0.000	0.000
135	L	136	LEU	0	-0.010	-0.008	42.195	-0.206	-0.206	0.000	0.000	0.000	0.000
136	L	137	ASN	0	0.030	0.000	41.772	0.385	0.385	0.000	0.000	0.000	0.000
137	L	138	SER	0	0.047	0.017	41.104	-0.209	-0.209	0.000	0.000	0.000	0.000
138	L	139	PHE	0	-0.023	0.005	38.658	-0.150	-0.150	0.000	0.000	0.000	0.000
139	L	140	TYR	0	0.052	0.031	34.384	0.192	0.192	0.000	0.000	0.000	0.000
140	L	141	PRO	0	0.005	-0.005	36.913	-0.218	-0.218	0.000	0.000	0.000	0.000
141	L	142	LYS	1	0.915	0.945	29.498	-10.371	-10.371	0.000	0.000	0.000	0.000
142	L	143	SER	0	-0.045	-0.012	36.101	-0.048	-0.048	0.000	0.000	0.000	0.000
143	L	144	ILE	0	0.022	0.014	37.425	-0.219	-0.219	0.000	0.000	0.000	0.000
144	L	145	ALA	0	-0.013	0.005	39.636	0.151	0.151	0.000	0.000	0.000	0.000
145	L	146	VAL	0	0.030	0.008	42.150	-0.184	-0.184	0.000	0.000	0.000	0.000
146	L	147	LYS	1	0.843	0.908	44.167	-6.593	-6.593	0.000	0.000	0.000	0.000
147	L	148	TRP	0	0.040	0.015	44.670	-0.184	-0.184	0.000	0.000	0.000	0.000
148	L	149	LYS	1	0.788	0.867	48.943	-5.985	-5.985	0.000	0.000	0.000	0.000
149	L	150	VAL	0	0.000	-0.003	52.136	0.001	0.001	0.000	0.000	0.000	0.000
150	L	151	ASP	-1	-0.776	-0.870	54.801	5.348	5.348	0.000	0.000	0.000	0.000
151	L	152	GLY	0	0.019	0.010	57.199	-0.065	-0.065	0.000	0.000	0.000	0.000
152	L	153	SER	0	-0.014	0.003	55.385	0.002	0.002	0.000	0.000	0.000	0.000
153	L	154	LYN	0	0.034	0.032	47.686	0.101	0.101	0.000	0.000	0.000	0.000
154	L	155	ARG	1	0.802	0.902	47.363	-6.636	-6.636	0.000	0.000	0.000	0.000
155	L	156	ALA	0	0.026	0.004	44.662	0.074	0.074	0.000	0.000	0.000	0.000
156	L	157	ASN	0	0.008	0.016	43.881	0.284	0.284	0.000	0.000	0.000	0.000
157	L	158	GLY	0	0.064	0.026	43.248	-0.172	-0.172	0.000	0.000	0.000	0.000
158	L	159	THR	0	0.010	0.004	41.749	-0.107	-0.107	0.000	0.000	0.000	0.000
159	L	160	ALA	0	0.007	0.018	37.936	0.171	0.171	0.000	0.000	0.000	0.000
160	L	161	ASN	0	0.018	0.018	37.275	-0.322	-0.322	0.000	0.000	0.000	0.000
161	L	162	SER	0	0.015	0.011	33.958	0.324	0.324	0.000	0.000	0.000	0.000
162	L	163	TRP	0	-0.013	-0.018	33.034	-0.267	-0.267	0.000	0.000	0.000	0.000
163	L	164	THR	0	0.000	0.016	33.080	0.102	0.102	0.000	0.000	0.000	0.000
164	L	165	ASP	-1	-0.904	-0.955	28.448	10.857	10.857	0.000	0.000	0.000	0.000
165	L	166	GLN	0	-0.063	-0.046	31.045	-0.086	-0.086	0.000	0.000	0.000	0.000
166	L	167	ASP	-1	-0.780	-0.864	32.616	8.459	8.459	0.000	0.000	0.000	0.000
167	L	168	SER	0	0.000	-0.008	32.106	0.037	0.037	0.000	0.000	0.000	0.000
168	L	169	ALA	0	-0.016	0.005	34.236	-0.018	-0.018	0.000	0.000	0.000	0.000
169	L	170	SER	0	-0.064	-0.060	37.778	-0.116	-0.116	0.000	0.000	0.000	0.000
170	L	171	SER	0	0.025	0.009	34.891	-0.155	-0.155	0.000	0.000	0.000	0.000
171	L	172	THR	0	-0.075	-0.030	36.311	0.024	0.024	0.000	0.000	0.000	0.000
172	L	173	TYR	0	-0.013	-0.037	31.444	0.084	0.084	0.000	0.000	0.000	0.000
173	L	174	SER	0	0.035	0.005	36.895	-0.282	-0.282	0.000	0.000	0.000	0.000
174	L	175	MET	0	-0.056	-0.005	37.099	0.240	0.240	0.000	0.000	0.000	0.000
175	L	176	SER	0	0.012	0.015	38.637	-0.232	-0.232	0.000	0.000	0.000	0.000
176	L	177	SER	0	-0.016	-0.020	39.511	0.128	0.128	0.000	0.000	0.000	0.000
177	L	178	THR	0	0.016	-0.008	41.156	-0.226	-0.226	0.000	0.000	0.000	0.000
178	L	179	LEU	0	-0.010	0.013	42.934	0.090	0.090	0.000	0.000	0.000	0.000
179	L	180	THR	0	0.028	0.016	43.867	-0.109	-0.109	0.000	0.000	0.000	0.000
180	L	181	LEU	0	-0.080	-0.043	46.258	-0.026	-0.026	0.000	0.000	0.000	0.000
181	L	182	THR	0	0.054	0.019	49.476	0.048	0.048	0.000	0.000	0.000	0.000
182	L	183	LYS	1	0.897	0.931	51.488	-5.656	-5.656	0.000	0.000	0.000	0.000
183	L	184	ASP	-1	-0.822	-0.915	54.396	5.587	5.587	0.000	0.000	0.000	0.000
184	L	185	LYS	1	0.826	0.924	50.009	-6.454	-6.454	0.000	0.000	0.000	0.000
185	L	186	TYR	0	0.067	0.022	53.419	-0.046	-0.046	0.000	0.000	0.000	0.000
186	L	187	GLU	-1	-0.796	-0.896	55.257	5.463	5.463	0.000	0.000	0.000	0.000
187	L	188	ARG	1	0.849	0.944	57.962	-5.637	-5.637	0.000	0.000	0.000	0.000
188	L	189	HIS	1	0.812	0.898	56.366	-5.611	-5.611	0.000	0.000	0.000	0.000
189	L	190	ASN	0	0.045	0.028	59.361	0.047	0.047	0.000	0.000	0.000	0.000
190	L	191	SER	0	0.012	0.022	58.282	0.014	0.014	0.000	0.000	0.000	0.000
191	L	192	TYR	0	-0.013	-0.005	52.596	0.112	0.112	0.000	0.000	0.000	0.000
192	L	193	THR	0	-0.025	-0.011	53.031	-0.037	-0.037	0.000	0.000	0.000	0.000
193	L	195	GLU	-1	-0.802	-0.895	48.983	5.998	5.998	0.000	0.000	0.000	0.000
194	L	196	ALA	0	0.042	0.021	45.378	0.156	0.156	0.000	0.000	0.000	0.000
195	L	197	THR	0	-0.030	-0.005	44.660	-0.144	-0.144	0.000	0.000	0.000	0.000
196	L	198	HIS	0	0.080	0.032	40.616	0.006	0.006	0.000	0.000	0.000	0.000
197	L	199	LYS	1	0.833	0.907	41.130	-7.537	-7.537	0.000	0.000	0.000	0.000
198	L	200	THR	0	-0.029	-0.035	44.552	-0.142	-0.142	0.000	0.000	0.000	0.000
199	L	201	SER	0	-0.034	-0.012	46.801	-0.111	-0.111	0.000	0.000	0.000	0.000
200	L	202	SER	0	0.010	0.012	49.119	0.038	0.038	0.000	0.000	0.000	0.000
201	L	203	SER	0	-0.016	-0.001	51.358	-0.014	-0.014	0.000	0.000	0.000	0.000
202	L	204	PRO	0	-0.017	-0.017	49.757	0.060	0.060	0.000	0.000	0.000	0.000
203	L	205	VAL	0	0.027	0.018	49.029	-0.141	-0.141	0.000	0.000	0.000	0.000
204	L	206	VAL	0	-0.012	-0.012	50.230	0.105	0.105	0.000	0.000	0.000	0.000
205	L	207	LYS	1	0.944	0.975	50.979	-6.033	-6.033	0.000	0.000	0.000	0.000
206	L	208	SER	0	-0.043	-0.044	52.712	0.048	0.048	0.000	0.000	0.000	0.000
207	L	209	PHE	0	0.040	0.020	52.371	-0.022	-0.022	0.000	0.000	0.000	0.000
208	L	210	ASN	0	0.058	0.019	57.012	0.053	0.053	0.000	0.000	0.000	0.000
209	L	211	ARG	1	0.932	0.936	58.064	-5.344	-5.344	0.000	0.000	0.000	0.000
210	L	212	ASN	0	-0.066	-0.029	59.849	0.035	0.035	0.000	0.000	0.000	0.000
211	L	213	GLU	-1	-0.915	-0.955	61.726	5.024	5.024	0.000	0.000	0.000	0.000
212	L	214	CYS	0	-0.069	-0.011	57.642	0.030	0.030	0.000	0.000	0.000	0.000

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