FMO DATABASE

FMODB ID: Z6G5N

Calculation Name: 5D1Q-C-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5D1Q

Chain ID: C

ChEMBL ID:

UniProt ID: Q2FZF0

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	230
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2322562.232176
FMO2-HF: Nuclear repulsion	2236164.951758
FMO2-HF: Total energy	-86397.280418
FMO2-MP2: Total energy	-86649.60445

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(C:1:GLU)

Summations of interaction energy for fragment #1(C:1:GLU)

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.
3.643	6.181	0.385	-1.245	-1.676	0

Interaction energy analysis for fragmet #1(C:1:GLU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.969 / q_NPA : -0.999

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].
3	C	3	GLN	0	-0.028	-0.011	2.935	-4.388	-1.916	0.387	-1.197	-1.662
4	C	4	LEU	0	-0.010	-0.004	5.635	-1.297	-1.297	0.000	0.000	0.000
5	C	5	VAL	0	0.004	-0.001	9.401	-0.490	-0.490	0.000	0.000	0.000
6	C	6	GLU	-1	-0.779	-0.885	11.798	16.977	16.977	0.000	0.000	0.000
7	C	7	SER	0	-0.053	-0.033	15.315	-0.362	-0.362	0.000	0.000	0.000
8	C	8	GLY	0	0.048	0.009	18.366	-0.092	-0.092	0.000	0.000	0.000
9	C	9	GLY	0	0.013	0.024	21.599	-0.395	-0.395	0.000	0.000	0.000
10	C	10	GLY	0	0.010	-0.009	23.352	-0.088	-0.088	0.000	0.000	0.000
11	C	11	LEU	0	-0.039	-0.007	26.620	-0.004	-0.004	0.000	0.000	0.000
12	C	12	VAL	0	-0.005	-0.005	30.099	-0.127	-0.127	0.000	0.000	0.000
13	C	13	GLN	0	0.032	0.005	32.615	-0.222	-0.222	0.000	0.000	0.000
14	C	14	PRO	0	0.028	0.004	35.163	0.172	0.172	0.000	0.000	0.000
15	C	15	GLY	0	-0.036	-0.019	36.770	-0.177	-0.177	0.000	0.000	0.000
16	C	16	GLY	0	-0.025	0.000	34.678	-0.054	-0.054	0.000	0.000	0.000
17	C	17	SER	0	-0.004	-0.032	31.826	-0.027	-0.027	0.000	0.000	0.000
18	C	18	LEU	0	-0.066	-0.027	25.004	-0.094	-0.094	0.000	0.000	0.000
19	C	19	THR	0	0.016	0.001	24.269	-0.026	-0.026	0.000	0.000	0.000
20	C	20	LEU	0	-0.033	0.010	20.524	0.156	0.156	0.000	0.000	0.000
21	C	21	SER	0	-0.025	-0.022	19.262	-0.021	-0.021	0.000	0.000	0.000
22	C	22	CYS	0	-0.045	-0.020	13.686	0.072	0.072	0.000	0.000	0.000
23	C	23	ALA	0	0.024	0.016	12.818	-0.187	-0.187	0.000	0.000	0.000
24	C	24	ALA	0	0.001	0.003	10.239	1.174	1.174	0.000	0.000	0.000
25	C	25	SER	0	0.032	0.007	6.471	-1.439	-1.439	0.000	0.000	0.000
26	C	26	GLY	0	0.051	0.022	4.350	1.223	1.144	-0.001	-0.040	0.121
27	C	27	LEU	0	-0.038	-0.009	4.763	4.207	4.352	-0.001	-0.008	-0.135
28	C	28	ILE	0	0.019	0.014	7.508	-1.239	-1.239	0.000	0.000	0.000
29	C	29	PHE	0	0.041	0.027	11.050	-1.342	-1.342	0.000	0.000	0.000
30	C	30	SER	0	0.003	-0.010	12.858	-0.701	-0.701	0.000	0.000	0.000
31	C	31	ASP	-1	-0.925	-0.967	14.446	17.718	17.718	0.000	0.000	0.000
32	C	32	SER	0	-0.052	-0.012	12.248	0.136	0.136	0.000	0.000	0.000
33	C	33	THR	0	-0.025	0.001	14.667	-0.938	-0.938	0.000	0.000	0.000
34	C	34	MET	0	-0.020	0.004	12.830	1.195	1.195	0.000	0.000	0.000
35	C	35	HIS	0	-0.005	-0.034	16.644	-1.729	-1.729	0.000	0.000	0.000
36	C	36	TRP	0	0.040	0.029	17.361	0.523	0.523	0.000	0.000	0.000
37	C	37	VAL	0	-0.027	-0.014	18.660	-0.693	-0.693	0.000	0.000	0.000
38	C	38	ARG	1	0.766	0.878	19.775	-9.930	-9.930	0.000	0.000	0.000
39	C	39	GLN	0	0.012	0.008	20.988	0.410	0.410	0.000	0.000	0.000
40	C	40	ALA	0	0.040	0.034	23.680	-0.007	-0.007	0.000	0.000	0.000
41	C	41	SER	0	0.015	-0.016	25.932	0.317	0.317	0.000	0.000	0.000
42	C	42	GLY	0	0.005	0.009	26.561	-0.320	-0.320	0.000	0.000	0.000
43	C	43	ARG	1	0.905	0.958	26.858	-9.479	-9.479	0.000	0.000	0.000
44	C	44	GLY	0	0.033	0.012	25.757	0.351	0.351	0.000	0.000	0.000
45	C	45	LEU	0	0.000	0.007	20.025	-0.122	-0.122	0.000	0.000	0.000
46	C	46	GLU	-1	-0.832	-0.909	23.654	9.713	9.713	0.000	0.000	0.000
47	C	47	TRP	0	0.012	0.012	21.334	-0.055	-0.055	0.000	0.000	0.000
48	C	48	VAL	0	-0.024	-0.009	22.968	-0.561	-0.561	0.000	0.000	0.000
49	C	49	ALA	0	-0.003	-0.023	22.985	-0.540	-0.540	0.000	0.000	0.000
50	C	50	ARG	1	0.817	0.893	20.907	-11.744	-11.744	0.000	0.000	0.000
51	C	51	ILE	0	-0.027	-0.012	20.307	-0.740	-0.740	0.000	0.000	0.000
52	C	52	ARG	1	0.799	0.877	20.140	-11.600	-11.600	0.000	0.000	0.000
53	C	52	SER	0	0.076	0.041	19.071	-0.367	-0.367	0.000	0.000	0.000
54	C	52	LYS	1	0.957	0.956	20.780	-11.896	-11.896	0.000	0.000	0.000
55	C	52	ALA	0	-0.008	0.003	22.268	-0.497	-0.497	0.000	0.000	0.000
56	C	52	ASN	0	-0.028	-0.013	23.371	-0.107	-0.107	0.000	0.000	0.000
57	C	52	ASN	0	0.010	0.006	22.244	-0.158	-0.158	0.000	0.000	0.000
58	C	52	TYR	0	0.033	0.003	22.900	0.188	0.188	0.000	0.000	0.000
59	C	52	ALA	0	0.071	0.039	22.410	0.048	0.048	0.000	0.000	0.000
60	C	52	THR	0	0.035	0.008	24.110	-0.299	-0.299	0.000	0.000	0.000
61	C	52	SER	0	-0.027	-0.028	27.758	-0.010	-0.010	0.000	0.000	0.000
62	C	52	SER	0	-0.021	-0.018	31.012	-0.340	-0.340	0.000	0.000	0.000
63	C	53	ASP	-1	-0.813	-0.879	26.705	11.052	11.052	0.000	0.000	0.000
64	C	54	LYS	1	0.919	0.987	27.815	-9.318	-9.318	0.000	0.000	0.000
65	C	55	SER	0	-0.002	0.014	28.325	0.099	0.099	0.000	0.000	0.000
66	C	56	ALA	0	0.055	0.040	25.583	0.288	0.288	0.000	0.000	0.000
67	C	57	THR	0	0.002	0.004	24.613	0.383	0.383	0.000	0.000	0.000
68	C	58	ALA	0	-0.037	-0.014	26.090	-0.349	-0.349	0.000	0.000	0.000
69	C	59	TYR	0	0.013	0.016	26.373	0.366	0.366	0.000	0.000	0.000
70	C	60	LEU	0	0.028	0.032	27.786	-0.295	-0.295	0.000	0.000	0.000
71	C	61	ALA	0	-0.005	-0.019	29.481	-0.201	-0.201	0.000	0.000	0.000
72	C	62	SER	0	0.000	-0.005	31.705	-0.144	-0.144	0.000	0.000	0.000
73	C	63	VAL	0	0.004	0.007	28.193	-0.187	-0.187	0.000	0.000	0.000
74	C	64	LYS	1	0.977	0.989	31.573	-8.810	-8.810	0.000	0.000	0.000
75	C	65	GLY	0	-0.026	-0.018	33.259	-0.196	-0.196	0.000	0.000	0.000
76	C	66	ARG	1	0.733	0.868	32.396	-8.980	-8.980	0.000	0.000	0.000
77	C	67	PHE	0	0.018	0.000	26.839	0.094	0.094	0.000	0.000	0.000
78	C	68	THR	0	-0.015	-0.003	28.144	-0.188	-0.188	0.000	0.000	0.000
79	C	69	ILE	0	-0.022	0.000	20.794	0.111	0.111	0.000	0.000	0.000
80	C	70	SER	0	-0.026	-0.022	23.133	-0.267	-0.267	0.000	0.000	0.000
81	C	71	ARG	1	0.795	0.887	16.790	-15.333	-15.333	0.000	0.000	0.000
82	C	72	ASP	-1	-0.807	-0.864	19.400	12.699	12.699	0.000	0.000	0.000
83	C	73	ASP	-1	-0.841	-0.933	17.774	15.589	15.589	0.000	0.000	0.000
84	C	74	SER	0	-0.092	-0.055	17.587	0.472	0.472	0.000	0.000	0.000
85	C	75	LYS	1	0.859	0.903	17.465	-13.079	-13.079	0.000	0.000	0.000
86	C	76	ASP	-1	-0.866	-0.919	13.049	20.200	20.200	0.000	0.000	0.000
87	C	77	THR	0	0.002	0.013	14.148	0.449	0.449	0.000	0.000	0.000
88	C	78	THR	0	-0.070	-0.057	16.101	-0.617	-0.617	0.000	0.000	0.000
89	C	79	PHE	0	-0.004	-0.021	18.578	0.109	0.109	0.000	0.000	0.000
90	C	80	LEU	0	-0.010	-0.014	21.626	-0.045	-0.045	0.000	0.000	0.000
91	C	81	GLU	-1	-0.853	-0.910	23.711	9.718	9.718	0.000	0.000	0.000
92	C	82	MET	0	-0.055	-0.016	25.811	-0.147	-0.147	0.000	0.000	0.000
93	C	82	SER	0	0.059	0.015	28.735	-0.251	-0.251	0.000	0.000	0.000
94	C	82	SER	0	-0.005	-0.009	32.514	-0.081	-0.081	0.000	0.000	0.000
95	C	82	LEU	0	-0.036	0.001	29.369	-0.045	-0.045	0.000	0.000	0.000
96	C	83	LYS	1	0.958	0.990	33.070	-8.393	-8.393	0.000	0.000	0.000
97	C	84	ILE	0	0.031	0.012	33.019	0.214	0.214	0.000	0.000	0.000
98	C	85	GLU	-1	-0.879	-0.956	32.888	8.277	8.277	0.000	0.000	0.000
99	C	86	ASP	-1	-0.781	-0.853	29.110	9.395	9.395	0.000	0.000	0.000
100	C	87	THR	0	-0.019	0.001	27.939	0.374	0.374	0.000	0.000	0.000
101	C	88	ALA	0	-0.039	-0.016	24.612	-0.066	-0.066	0.000	0.000	0.000
102	C	89	VAL	0	0.006	0.014	19.316	-0.020	-0.020	0.000	0.000	0.000
103	C	90	TYR	0	-0.022	-0.052	20.326	-0.107	-0.107	0.000	0.000	0.000
104	C	91	TYR	0	-0.013	-0.013	15.075	0.282	0.282	0.000	0.000	0.000
105	C	93	ILE	0	-0.016	-0.004	13.166	0.831	0.831	0.000	0.000	0.000
106	C	94	ALA	0	0.023	0.010	10.812	-0.840	-0.840	0.000	0.000	0.000
107	C	95	SER	0	-0.037	-0.032	12.430	0.294	0.294	0.000	0.000	0.000
108	C	96	SER	0	-0.047	-0.018	9.920	0.385	0.385	0.000	0.000	0.000
109	C	97	THR	0	0.021	0.011	11.953	-0.718	-0.718	0.000	0.000	0.000
110	C	98	THR	0	-0.032	-0.009	10.197	-0.850	-0.850	0.000	0.000	0.000
111	C	99	GLY	0	0.041	0.002	13.257	-0.519	-0.519	0.000	0.000	0.000
112	C	100	TRP	0	-0.008	0.000	16.725	-0.225	-0.225	0.000	0.000	0.000
113	C	100	TYR	0	-0.038	-0.017	19.892	-0.773	-0.773	0.000	0.000	0.000
114	C	100	VAL	0	0.005	0.005	19.403	0.778	0.778	0.000	0.000	0.000
115	C	100	ARG	1	0.752	0.868	13.006	-20.731	-20.731	0.000	0.000	0.000
116	C	100	GLU	-1	-0.825	-0.906	17.338	14.140	14.140	0.000	0.000	0.000
117	C	100	ASP	-1	-0.830	-0.891	15.939	15.656	15.656	0.000	0.000	0.000
118	C	100	PHE	0	-0.024	-0.017	15.241	0.355	0.355	0.000	0.000	0.000
119	C	101	ASP	-1	-0.741	-0.855	10.600	21.768	21.768	0.000	0.000	0.000
120	C	102	TYR	0	0.030	0.005	6.227	2.187	2.187	0.000	0.000	0.000
121	C	103	TRP	0	-0.039	-0.031	9.745	-2.530	-2.530	0.000	0.000	0.000
122	C	104	GLY	0	0.049	0.038	9.575	1.562	1.562	0.000	0.000	0.000
123	C	105	HIS	0	-0.046	-0.031	11.204	0.025	0.025	0.000	0.000	0.000
124	C	106	GLY	0	0.019	0.012	13.373	-0.215	-0.215	0.000	0.000	0.000
125	C	107	THR	0	-0.027	-0.004	16.833	-0.476	-0.476	0.000	0.000	0.000
126	C	108	LEU	0	-0.028	-0.021	19.150	-0.164	-0.164	0.000	0.000	0.000
127	C	109	VAL	0	0.013	0.012	22.690	-0.141	-0.141	0.000	0.000	0.000
128	C	110	THR	0	-0.058	-0.043	25.704	-0.147	-0.147	0.000	0.000	0.000
129	C	111	VAL	0	0.025	0.023	29.209	-0.079	-0.079	0.000	0.000	0.000
130	C	112	SER	0	-0.002	-0.017	32.409	-0.190	-0.190	0.000	0.000	0.000
131	C	113	SER	0	0.058	0.034	35.535	0.044	0.044	0.000	0.000	0.000
132	C	114	ALA	0	0.057	-0.024	37.637	-0.129	-0.129	0.000	0.000	0.000
133	C	119	SER	0	-0.089	0.075	38.684	-0.002	-0.002	0.000	0.000	0.000
134	C	120	THR	0	-0.074	-0.102	35.708	0.006	0.006	0.000	0.000	0.000
135	C	121	LYS	1	0.845	0.914	37.737	-6.963	-6.963	0.000	0.000	0.000
136	C	122	GLY	0	0.022	0.013	38.497	0.173	0.173	0.000	0.000	0.000
137	C	123	PRO	0	-0.045	-0.005	38.172	-0.102	-0.102	0.000	0.000	0.000
138	C	124	SER	0	0.004	-0.009	40.770	-0.132	-0.132	0.000	0.000	0.000
139	C	125	VAL	0	-0.007	0.001	41.431	0.086	0.086	0.000	0.000	0.000
140	C	126	PHE	0	0.013	0.004	43.991	-0.128	-0.128	0.000	0.000	0.000
141	C	127	PRO	0	0.012	0.000	45.639	0.126	0.126	0.000	0.000	0.000
142	C	128	LEU	0	-0.023	-0.026	44.059	-0.048	-0.048	0.000	0.000	0.000
143	C	129	ALA	0	0.014	0.007	47.855	0.034	0.034	0.000	0.000	0.000
144	C	130	PRO	0	0.010	0.007	50.234	0.017	0.017	0.000	0.000	0.000
145	C	131	SER	0	-0.044	-0.028	51.513	-0.130	-0.130	0.000	0.000	0.000
146	C	132	SER	0	0.032	0.008	53.662	-0.020	-0.020	0.000	0.000	0.000
147	C	133	LYS	1	0.920	0.973	55.891	-5.456	-5.456	0.000	0.000	0.000
148	C	134	SER	0	0.075	0.038	54.432	0.081	0.081	0.000	0.000	0.000
149	C	135	THR	0	0.041	0.034	55.271	0.042	0.042	0.000	0.000	0.000
150	C	136	SER	0	0.111	0.049	52.234	0.030	0.030	0.000	0.000	0.000
151	C	137	GLY	0	0.180	0.275	52.063	0.030	0.030	0.000	0.000	0.000
152	C	138	GLY	0	-0.260	-0.293	52.337	-0.089	-0.089	0.000	0.000	0.000
153	C	139	THR	0	-0.089	-0.068	47.035	0.002	0.002	0.000	0.000	0.000
154	C	140	ALA	0	-0.010	0.000	48.959	-0.048	-0.048	0.000	0.000	0.000
155	C	141	ALA	0	0.009	-0.003	45.717	0.125	0.125	0.000	0.000	0.000
156	C	142	LEU	0	-0.007	0.012	45.045	-0.148	-0.148	0.000	0.000	0.000
157	C	143	GLY	0	0.057	0.019	43.308	0.181	0.181	0.000	0.000	0.000
158	C	144	CYS	0	-0.103	-0.015	40.412	-0.011	-0.011	0.000	0.000	0.000
159	C	145	LEU	0	0.030	0.026	41.498	0.173	0.173	0.000	0.000	0.000
160	C	146	VAL	0	-0.026	-0.020	37.712	-0.057	-0.057	0.000	0.000	0.000
161	C	147	LYS	1	0.903	0.919	39.801	-6.427	-6.427	0.000	0.000	0.000
162	C	148	ASP	-1	-0.813	-0.872	41.206	6.613	6.613	0.000	0.000	0.000
163	C	149	TYR	0	-0.024	-0.034	33.301	-0.193	-0.193	0.000	0.000	0.000
164	C	150	PHE	0	0.090	0.052	33.601	0.137	0.137	0.000	0.000	0.000
165	C	151	PRO	0	0.012	0.025	31.099	-0.192	-0.192	0.000	0.000	0.000
166	C	152	GLU	-1	-0.761	-0.854	29.304	8.817	8.817	0.000	0.000	0.000
167	C	153	PRO	0	-0.033	-0.016	27.568	0.074	0.074	0.000	0.000	0.000
168	C	154	VAL	0	-0.002	-0.022	29.964	-0.281	-0.281	0.000	0.000	0.000
169	C	155	THR	0	-0.033	-0.009	30.257	0.240	0.240	0.000	0.000	0.000
170	C	156	VAL	0	0.005	-0.005	32.506	-0.238	-0.238	0.000	0.000	0.000
171	C	157	SER	0	-0.028	-0.006	33.861	0.201	0.201	0.000	0.000	0.000
172	C	158	TRP	0	0.049	0.019	36.153	-0.277	-0.277	0.000	0.000	0.000
173	C	159	ASN	0	0.028	0.001	39.321	0.050	0.050	0.000	0.000	0.000
174	C	160	SER	0	-0.039	-0.020	38.382	0.030	0.030	0.000	0.000	0.000
175	C	161	GLY	0	0.027	0.007	35.623	0.114	0.114	0.000	0.000	0.000
176	C	162	ALA	0	-0.016	-0.003	36.389	0.109	0.109	0.000	0.000	0.000
177	C	163	LEU	0	-0.018	0.002	38.742	0.010	0.010	0.000	0.000	0.000
178	C	164	THR	0	0.016	-0.001	33.935	0.142	0.142	0.000	0.000	0.000
179	C	165	SER	0	0.012	-0.005	36.424	0.058	0.058	0.000	0.000	0.000
180	C	166	GLY	0	-0.010	-0.004	37.683	-0.178	-0.178	0.000	0.000	0.000
181	C	167	VAL	0	0.034	0.027	35.477	-0.167	-0.167	0.000	0.000	0.000
182	C	168	HIS	0	-0.038	-0.014	34.780	0.292	0.292	0.000	0.000	0.000
183	C	169	THR	0	0.023	0.009	33.091	-0.309	-0.309	0.000	0.000	0.000
184	C	170	PHE	0	-0.013	0.010	33.192	0.250	0.250	0.000	0.000	0.000
185	C	171	PRO	0	0.017	0.004	30.998	0.052	0.052	0.000	0.000	0.000
186	C	172	ALA	0	-0.004	-0.005	32.564	-0.265	-0.265	0.000	0.000	0.000
187	C	173	VAL	0	-0.009	-0.007	33.897	0.153	0.153	0.000	0.000	0.000
188	C	174	LEU	0	-0.042	-0.024	33.878	-0.148	-0.148	0.000	0.000	0.000
189	C	175	GLN	0	-0.048	-0.034	36.642	-0.210	-0.210	0.000	0.000	0.000
190	C	176	SER	0	0.038	0.005	39.947	0.100	0.100	0.000	0.000	0.000
191	C	177	SER	0	-0.016	-0.008	42.404	-0.008	-0.008	0.000	0.000	0.000
192	C	178	GLY	0	0.039	0.031	38.736	-0.019	-0.019	0.000	0.000	0.000
193	C	179	LEU	0	-0.046	-0.018	38.218	0.107	0.107	0.000	0.000	0.000
194	C	180	TYR	0	0.035	0.018	31.318	-0.042	-0.042	0.000	0.000	0.000
195	C	181	SER	0	0.000	-0.005	37.001	-0.224	-0.224	0.000	0.000	0.000
196	C	182	LEU	0	-0.013	0.019	33.524	0.076	0.076	0.000	0.000	0.000
197	C	183	SER	0	-0.001	-0.019	37.317	-0.240	-0.240	0.000	0.000	0.000
198	C	184	SER	0	0.028	0.018	36.509	0.125	0.125	0.000	0.000	0.000
199	C	185	VAL	0	0.011	-0.009	38.525	-0.231	-0.231	0.000	0.000	0.000
200	C	186	VAL	0	0.023	0.009	39.449	0.195	0.195	0.000	0.000	0.000
201	C	187	THR	0	-0.021	-0.006	41.725	-0.149	-0.149	0.000	0.000	0.000
202	C	188	VAL	0	0.016	0.019	43.591	0.121	0.121	0.000	0.000	0.000
203	C	189	PRO	0	0.056	0.005	46.161	-0.099	-0.099	0.000	0.000	0.000
204	C	190	SER	0	-0.008	-0.002	49.317	-0.015	-0.015	0.000	0.000	0.000
205	C	191	SER	0	0.011	0.010	52.431	-0.063	-0.063	0.000	0.000	0.000
206	C	192	SER	0	-0.054	-0.023	50.123	-0.060	-0.060	0.000	0.000	0.000
207	C	193	LEU	0	0.019	0.015	50.779	0.109	0.109	0.000	0.000	0.000
208	C	194	GLY	0	0.020	0.007	52.770	0.022	0.022	0.000	0.000	0.000
209	C	195	THR	0	-0.010	-0.010	51.969	-0.043	-0.043	0.000	0.000	0.000
210	C	196	GLN	0	-0.024	-0.003	46.904	0.017	0.017	0.000	0.000	0.000
211	C	197	THR	0	0.051	0.043	48.528	-0.077	-0.077	0.000	0.000	0.000
212	C	198	TYR	0	-0.009	-0.016	45.013	0.189	0.189	0.000	0.000	0.000
213	C	199	ILE	0	-0.020	-0.018	43.333	-0.097	-0.097	0.000	0.000	0.000
214	C	201	ASN	0	-0.052	-0.062	37.933	-0.084	-0.084	0.000	0.000	0.000
215	C	202	VAL	0	0.021	0.014	37.182	0.234	0.234	0.000	0.000	0.000
216	C	203	ASN	0	-0.011	-0.011	32.854	-0.262	-0.262	0.000	0.000	0.000
217	C	204	HIS	1	0.804	0.865	33.906	-7.872	-7.872	0.000	0.000	0.000
218	C	205	LYS	1	1.016	0.998	28.396	-9.585	-9.585	0.000	0.000	0.000
219	C	206	PRO	0	0.012	0.003	31.159	-0.064	-0.064	0.000	0.000	0.000
220	C	207	SER	0	0.027	0.014	33.587	-0.031	-0.031	0.000	0.000	0.000
221	C	208	ASN	0	-0.036	-0.009	36.104	-0.173	-0.173	0.000	0.000	0.000
222	C	209	THR	0	0.007	0.033	37.807	-0.162	-0.162	0.000	0.000	0.000
223	C	210	LYS	1	0.924	0.956	38.163	-7.063	-7.063	0.000	0.000	0.000
224	C	211	VAL	0	-0.019	-0.003	39.993	-0.158	-0.158	0.000	0.000	0.000
225	C	212	ASP	-1	-0.786	-0.874	41.214	7.196	7.196	0.000	0.000	0.000
226	C	213	LYS	1	0.918	0.977	43.405	-6.228	-6.228	0.000	0.000	0.000
227	C	214	LYS	1	0.868	0.925	45.241	-5.615	-5.615	0.000	0.000	0.000
228	C	215	VAL	0	-0.025	-0.023	45.632	-0.042	-0.042	0.000	0.000	0.000
229	C	216	GLU	-1	-0.838	-0.910	48.802	5.609	5.609	0.000	0.000	0.000
230	C	217	PRO	0	0.013	0.013	52.377	-0.006	-0.006	0.000	0.000	0.000

Top

Graph

Manual

About

Interactive mode: IFIE and PIEDA for fragment #1(C:1:GLU)