FMO DATABASE

FMODB ID: N291Q

Calculation Name: 4K7K-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4K7K

Chain ID: A

ChEMBL ID:

UniProt ID: P77211

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	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	380
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-5743405.291139
FMO2-HF: Nuclear repulsion	5596662.752595
FMO2-HF: Total energy	-146742.538544
FMO2-MP2: Total energy	-147177.313242

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(A:32:TYR)

Summations of interaction energy for fragment #1(A:32:TYR)

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.
-2.71	0.721	0.02	-1.314	-2.136	0.003

Interaction energy analysis for fragmet #1(A:32:TYR)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.053 / q_NPA : 0.016

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	A	34	ASN	0	0.018	-0.001	3.385	-3.155	-0.463	0.010	-1.182	-1.520	0.003
4	A	35	ALA	0	-0.012	0.009	3.465	-0.240	0.199	0.010	-0.105	-0.344	0.000
5	A	36	GLY	0	0.058	0.053	5.250	0.100	0.196	-0.001	-0.004	-0.090	0.000
6	A	37	TRP	0	0.063	0.019	7.626	-0.187	-0.187	0.000	0.000	0.000	0.000
7	A	38	ARG	1	0.859	0.919	6.517	-0.270	-0.270	0.000	0.000	0.000	0.000
8	A	39	THR	0	-0.050	-0.036	8.664	0.039	0.039	0.000	0.000	0.000	0.000
9	A	40	PHE	0	-0.031	0.008	11.048	0.040	0.040	0.000	0.000	0.000	0.000
10	A	41	PHE	0	0.007	0.011	13.293	0.046	0.046	0.000	0.000	0.000	0.000
11	A	42	VAL	0	0.040	0.010	15.304	-0.024	-0.024	0.000	0.000	0.000	0.000
12	A	43	ASP	-1	-0.752	-0.867	17.834	0.005	0.005	0.000	0.000	0.000	0.000
13	A	44	ASN	0	0.023	0.001	17.349	0.004	0.004	0.000	0.000	0.000	0.000
14	A	45	GLN	0	-0.008	0.009	17.563	0.052	0.052	0.000	0.000	0.000	0.000
15	A	46	VAL	0	0.020	0.009	16.631	0.041	0.041	0.000	0.000	0.000	0.000
16	A	47	LYS	1	0.819	0.910	13.254	0.285	0.285	0.000	0.000	0.000	0.000
17	A	48	THR	0	-0.042	-0.021	13.386	0.074	0.074	0.000	0.000	0.000	0.000
18	A	49	LEU	0	0.034	0.017	15.021	0.071	0.071	0.000	0.000	0.000	0.000
19	A	50	ILE	0	0.015	0.012	11.112	0.070	0.070	0.000	0.000	0.000	0.000
20	A	51	SER	0	-0.006	-0.005	10.612	0.165	0.165	0.000	0.000	0.000	0.000
21	A	52	GLU	-1	-0.866	-0.940	11.624	0.428	0.428	0.000	0.000	0.000	0.000
22	A	53	ALA	0	0.039	0.015	14.660	0.046	0.046	0.000	0.000	0.000	0.000
23	A	54	LEU	0	-0.028	-0.022	7.940	0.053	0.053	0.000	0.000	0.000	0.000
24	A	55	VAL	0	-0.027	0.003	10.879	0.131	0.131	0.000	0.000	0.000	0.000
25	A	56	ASN	0	0.005	0.013	12.307	-0.033	-0.033	0.000	0.000	0.000	0.000
26	A	57	ASN	0	-0.070	-0.052	14.073	-0.124	-0.124	0.000	0.000	0.000	0.000
27	A	58	ARG	1	0.902	0.946	11.800	-0.606	-0.606	0.000	0.000	0.000	0.000
28	A	59	ASP	-1	-0.840	-0.913	12.804	0.650	0.650	0.000	0.000	0.000	0.000
29	A	60	LEU	0	0.082	0.040	11.009	-0.048	-0.048	0.000	0.000	0.000	0.000
30	A	61	ARG	1	0.874	0.930	14.966	-0.454	-0.454	0.000	0.000	0.000	0.000
31	A	62	MET	0	0.005	-0.014	18.358	-0.067	-0.067	0.000	0.000	0.000	0.000
32	A	63	ALA	0	0.002	0.004	15.270	-0.047	-0.047	0.000	0.000	0.000	0.000
33	A	64	THR	0	-0.015	-0.019	17.299	-0.062	-0.062	0.000	0.000	0.000	0.000
34	A	65	LEU	0	-0.022	-0.017	19.353	-0.054	-0.054	0.000	0.000	0.000	0.000
35	A	66	LYS	1	0.815	0.920	18.991	-0.524	-0.524	0.000	0.000	0.000	0.000
36	A	67	VAL	0	0.005	0.004	18.068	-0.040	-0.040	0.000	0.000	0.000	0.000
37	A	68	GLN	0	-0.046	-0.017	21.260	-0.041	-0.041	0.000	0.000	0.000	0.000
38	A	69	GLU	-1	-0.902	-0.958	24.440	0.186	0.186	0.000	0.000	0.000	0.000
39	A	70	ALA	0	-0.001	0.000	23.111	-0.023	-0.023	0.000	0.000	0.000	0.000
40	A	71	ARG	1	0.845	0.920	22.986	-0.242	-0.242	0.000	0.000	0.000	0.000
41	A	72	ALA	0	-0.002	0.005	26.521	-0.024	-0.024	0.000	0.000	0.000	0.000
42	A	73	GLN	0	0.007	-0.012	27.633	-0.005	-0.005	0.000	0.000	0.000	0.000
43	A	74	TYR	0	-0.011	0.003	25.616	-0.021	-0.021	0.000	0.000	0.000	0.000
44	A	75	ARG	1	0.888	0.931	31.374	-0.112	-0.112	0.000	0.000	0.000	0.000
45	A	76	LEU	0	0.025	0.007	33.362	-0.008	-0.008	0.000	0.000	0.000	0.000
46	A	77	THR	0	-0.029	-0.012	35.332	-0.007	-0.007	0.000	0.000	0.000	0.000
47	A	78	ASP	-1	-0.903	-0.938	36.481	0.080	0.080	0.000	0.000	0.000	0.000
48	A	79	ALA	0	-0.078	-0.037	37.264	-0.003	-0.003	0.000	0.000	0.000	0.000
49	A	80	ASP	-1	-0.766	-0.834	39.339	0.088	0.088	0.000	0.000	0.000	0.000
50	A	81	ARG	1	0.748	0.846	41.226	-0.081	-0.081	0.000	0.000	0.000	0.000
51	A	113	ALA	0	0.036	0.016	23.316	0.006	0.006	0.000	0.000	0.000	0.000
52	A	114	SER	0	0.042	0.021	24.675	0.019	0.019	0.000	0.000	0.000	0.000
53	A	115	PHE	0	0.058	0.033	15.764	0.009	0.009	0.000	0.000	0.000	0.000
54	A	116	ASP	-1	-0.766	-0.888	21.258	0.307	0.307	0.000	0.000	0.000	0.000
55	A	117	LEU	0	-0.050	-0.027	22.472	0.014	0.014	0.000	0.000	0.000	0.000
56	A	118	ASP	-1	-0.881	-0.931	23.194	0.130	0.130	0.000	0.000	0.000	0.000
57	A	119	PHE	0	-0.008	-0.002	17.482	0.013	0.013	0.000	0.000	0.000	0.000
58	A	120	PHE	0	0.009	-0.020	21.527	0.008	0.008	0.000	0.000	0.000	0.000
59	A	121	GLY	0	-0.013	0.002	24.294	-0.010	-0.010	0.000	0.000	0.000	0.000
60	A	122	ARG	1	0.821	0.862	21.685	-0.250	-0.250	0.000	0.000	0.000	0.000
61	A	123	LEU	0	0.005	-0.002	20.295	-0.003	-0.003	0.000	0.000	0.000	0.000
62	A	124	LYS	1	0.915	0.967	24.349	-0.202	-0.202	0.000	0.000	0.000	0.000
63	A	125	ASN	0	-0.099	-0.044	27.982	-0.022	-0.022	0.000	0.000	0.000	0.000
64	A	126	MET	0	0.026	0.040	22.534	-0.004	-0.004	0.000	0.000	0.000	0.000
65	A	127	SER	0	-0.033	-0.054	28.230	0.006	0.006	0.000	0.000	0.000	0.000
66	A	128	GLU	-1	-0.746	-0.842	25.347	0.321	0.321	0.000	0.000	0.000	0.000
67	A	129	ALA	0	0.041	0.026	25.541	0.022	0.022	0.000	0.000	0.000	0.000
68	A	130	GLU	-1	-0.779	-0.852	24.488	0.214	0.214	0.000	0.000	0.000	0.000
69	A	131	ARG	1	0.761	0.853	22.473	-0.232	-0.232	0.000	0.000	0.000	0.000
70	A	132	GLN	0	-0.077	-0.044	20.689	0.041	0.041	0.000	0.000	0.000	0.000
71	A	133	ASN	0	-0.066	-0.026	20.104	0.015	0.015	0.000	0.000	0.000	0.000
72	A	134	TYR	0	0.019	-0.012	18.798	0.048	0.048	0.000	0.000	0.000	0.000
73	A	135	LEU	0	-0.050	-0.044	15.997	0.005	0.005	0.000	0.000	0.000	0.000
74	A	136	ALA	0	-0.003	0.002	14.877	0.114	0.114	0.000	0.000	0.000	0.000
75	A	137	THR	0	-0.039	-0.035	14.166	0.060	0.060	0.000	0.000	0.000	0.000
76	A	138	GLU	-1	-0.819	-0.906	7.683	1.263	1.263	0.000	0.000	0.000	0.000
77	A	139	GLU	-1	-0.768	-0.874	11.040	0.627	0.627	0.000	0.000	0.000	0.000
78	A	140	ALA	0	0.024	0.029	13.496	0.003	0.003	0.000	0.000	0.000	0.000
79	A	141	GLN	0	-0.013	-0.012	9.290	0.026	0.026	0.000	0.000	0.000	0.000
80	A	142	ARG	1	0.731	0.855	7.592	-0.757	-0.757	0.000	0.000	0.000	0.000
81	A	143	ALA	0	0.020	0.002	10.519	-0.061	-0.061	0.000	0.000	0.000	0.000
82	A	144	VAL	0	0.014	0.004	12.945	-0.053	-0.053	0.000	0.000	0.000	0.000
83	A	145	HIS	0	-0.034	-0.011	6.946	0.304	0.304	0.000	0.000	0.000	0.000
84	A	146	ILE	0	-0.034	-0.022	10.726	-0.153	-0.153	0.000	0.000	0.000	0.000
85	A	147	LEU	0	-0.004	0.014	13.251	-0.093	-0.093	0.000	0.000	0.000	0.000
86	A	148	LEU	0	0.012	0.014	12.471	-0.087	-0.087	0.000	0.000	0.000	0.000
87	A	149	VAL	0	-0.012	-0.009	10.932	-0.104	-0.104	0.000	0.000	0.000	0.000
88	A	150	SER	0	0.010	0.003	14.206	-0.082	-0.082	0.000	0.000	0.000	0.000
89	A	151	ASN	0	-0.007	-0.035	17.524	-0.098	-0.098	0.000	0.000	0.000	0.000
90	A	152	VAL	0	0.004	0.019	15.898	-0.042	-0.042	0.000	0.000	0.000	0.000
91	A	153	ALA	0	0.011	-0.002	17.165	-0.048	-0.048	0.000	0.000	0.000	0.000
92	A	154	GLN	0	-0.017	-0.013	18.963	-0.042	-0.042	0.000	0.000	0.000	0.000
93	A	155	SER	0	0.008	-0.008	21.829	-0.028	-0.028	0.000	0.000	0.000	0.000
94	A	156	TYR	0	-0.040	-0.032	21.048	-0.016	-0.016	0.000	0.000	0.000	0.000
95	A	157	PHE	0	-0.005	-0.023	20.647	-0.024	-0.024	0.000	0.000	0.000	0.000
96	A	158	ASN	0	0.060	0.041	24.841	-0.028	-0.028	0.000	0.000	0.000	0.000
97	A	159	GLN	0	0.004	-0.008	25.886	-0.014	-0.014	0.000	0.000	0.000	0.000
98	A	160	GLN	0	-0.021	-0.022	25.662	-0.022	-0.022	0.000	0.000	0.000	0.000
99	A	161	LEU	0	-0.003	0.018	28.381	-0.011	-0.011	0.000	0.000	0.000	0.000
100	A	162	ALA	0	0.031	0.021	30.670	-0.007	-0.007	0.000	0.000	0.000	0.000
101	A	163	TYR	0	-0.036	-0.044	28.451	-0.007	-0.007	0.000	0.000	0.000	0.000
102	A	164	ALA	0	-0.016	-0.003	32.269	-0.006	-0.006	0.000	0.000	0.000	0.000
103	A	165	GLN	0	-0.024	-0.039	34.085	0.001	0.001	0.000	0.000	0.000	0.000
104	A	166	LEU	0	0.013	0.015	36.123	-0.003	-0.003	0.000	0.000	0.000	0.000
105	A	167	GLN	0	-0.039	-0.024	36.846	0.000	0.000	0.000	0.000	0.000	0.000
106	A	168	ILE	0	-0.005	-0.007	37.658	-0.004	-0.004	0.000	0.000	0.000	0.000
107	A	169	ALA	0	0.030	0.035	40.483	-0.003	-0.003	0.000	0.000	0.000	0.000
108	A	170	GLU	-1	-0.880	-0.956	41.353	0.038	0.038	0.000	0.000	0.000	0.000
109	A	171	GLU	-1	-0.836	-0.869	41.106	0.004	0.004	0.000	0.000	0.000	0.000
110	A	172	THR	0	-0.020	-0.032	44.206	-0.003	-0.003	0.000	0.000	0.000	0.000
111	A	173	LEU	0	-0.022	0.008	46.306	-0.001	-0.001	0.000	0.000	0.000	0.000
112	A	174	ARG	1	0.905	0.966	45.445	-0.010	-0.010	0.000	0.000	0.000	0.000
113	A	175	ASN	0	-0.046	-0.022	48.854	-0.001	-0.001	0.000	0.000	0.000	0.000
114	A	176	TYR	0	0.069	0.021	49.129	-0.002	-0.002	0.000	0.000	0.000	0.000
115	A	177	GLN	0	0.013	0.001	51.037	0.000	0.000	0.000	0.000	0.000	0.000
116	A	178	GLN	0	-0.020	-0.012	51.277	0.000	0.000	0.000	0.000	0.000	0.000
117	A	179	SER	0	-0.021	-0.014	54.905	-0.001	-0.001	0.000	0.000	0.000	0.000
118	A	180	TYR	0	-0.001	-0.002	56.543	0.000	0.000	0.000	0.000	0.000	0.000
119	A	181	ALA	0	0.017	0.006	57.943	0.000	0.000	0.000	0.000	0.000	0.000
120	A	182	PHE	0	0.004	0.008	59.379	-0.001	-0.001	0.000	0.000	0.000	0.000
121	A	183	VAL	0	0.036	0.011	60.931	0.000	0.000	0.000	0.000	0.000	0.000
122	A	184	GLU	-1	-0.846	-0.921	62.243	0.011	0.011	0.000	0.000	0.000	0.000
123	A	185	LYS	1	0.829	0.904	62.506	-0.010	-0.010	0.000	0.000	0.000	0.000
124	A	186	GLN	0	0.029	0.015	65.117	0.000	0.000	0.000	0.000	0.000	0.000
125	A	187	LEU	0	-0.039	-0.012	66.336	0.000	0.000	0.000	0.000	0.000	0.000
126	A	188	LEU	0	-0.058	-0.018	68.539	0.000	0.000	0.000	0.000	0.000	0.000
127	A	189	THR	0	-0.030	-0.018	70.440	0.000	0.000	0.000	0.000	0.000	0.000
128	A	190	GLY	0	-0.008	0.001	72.178	-0.001	-0.001	0.000	0.000	0.000	0.000
129	A	191	SER	0	-0.033	-0.012	68.646	-0.001	-0.001	0.000	0.000	0.000	0.000
130	A	192	SER	0	-0.040	-0.035	65.827	0.000	0.000	0.000	0.000	0.000	0.000
131	A	193	ASN	0	0.021	0.018	66.674	0.001	0.001	0.000	0.000	0.000	0.000
132	A	194	VAL	0	0.079	0.029	65.945	0.000	0.000	0.000	0.000	0.000	0.000
133	A	195	LEU	0	0.014	0.009	63.564	0.001	0.001	0.000	0.000	0.000	0.000
134	A	196	ALA	0	0.021	0.009	62.128	0.001	0.001	0.000	0.000	0.000	0.000
135	A	197	LEU	0	-0.006	0.001	60.947	0.000	0.000	0.000	0.000	0.000	0.000
136	A	198	GLU	-1	-0.829	-0.899	60.677	0.019	0.019	0.000	0.000	0.000	0.000
137	A	199	GLN	0	0.001	-0.003	58.406	0.000	0.000	0.000	0.000	0.000	0.000
138	A	200	ALA	0	-0.005	-0.002	56.664	0.001	0.001	0.000	0.000	0.000	0.000
139	A	201	ARG	1	0.833	0.890	55.784	-0.016	-0.016	0.000	0.000	0.000	0.000
140	A	202	GLY	0	0.026	0.009	55.411	0.002	0.002	0.000	0.000	0.000	0.000
141	A	203	VAL	0	0.013	0.008	51.788	0.002	0.002	0.000	0.000	0.000	0.000
142	A	204	ILE	0	-0.017	0.019	50.765	0.001	0.001	0.000	0.000	0.000	0.000
143	A	205	GLU	-1	-0.818	-0.897	50.359	0.030	0.030	0.000	0.000	0.000	0.000
144	A	206	SER	0	-0.006	-0.010	49.253	0.002	0.002	0.000	0.000	0.000	0.000
145	A	207	THR	0	-0.045	-0.038	45.805	0.001	0.001	0.000	0.000	0.000	0.000
146	A	208	ARG	1	0.851	0.908	45.481	-0.026	-0.026	0.000	0.000	0.000	0.000
147	A	209	SER	0	-0.024	0.001	45.507	0.005	0.005	0.000	0.000	0.000	0.000
148	A	210	ASP	-1	-0.788	-0.880	41.547	0.041	0.041	0.000	0.000	0.000	0.000
149	A	211	ILE	0	0.001	0.004	41.193	0.004	0.004	0.000	0.000	0.000	0.000
150	A	212	ALA	0	0.004	0.002	40.570	0.005	0.005	0.000	0.000	0.000	0.000
151	A	213	LYS	1	0.786	0.885	38.971	-0.043	-0.043	0.000	0.000	0.000	0.000
152	A	214	ARG	1	0.779	0.854	35.980	-0.035	-0.035	0.000	0.000	0.000	0.000
153	A	215	GLN	0	-0.011	-0.005	35.778	0.003	0.003	0.000	0.000	0.000	0.000
154	A	216	GLY	0	0.005	0.009	36.102	0.008	0.008	0.000	0.000	0.000	0.000
155	A	217	GLU	-1	-0.743	-0.862	33.449	0.068	0.068	0.000	0.000	0.000	0.000
156	A	218	LEU	0	-0.008	-0.007	30.579	0.012	0.012	0.000	0.000	0.000	0.000
157	A	219	ALA	0	-0.015	0.003	30.969	0.012	0.012	0.000	0.000	0.000	0.000
158	A	220	GLN	0	-0.044	-0.026	31.040	0.008	0.008	0.000	0.000	0.000	0.000
159	A	221	ALA	0	0.027	0.020	27.439	0.016	0.016	0.000	0.000	0.000	0.000
160	A	222	ASN	0	0.010	-0.004	26.303	0.025	0.025	0.000	0.000	0.000	0.000
161	A	223	ASN	0	0.006	0.012	26.710	0.026	0.026	0.000	0.000	0.000	0.000
162	A	224	ALA	0	0.018	0.023	24.838	0.022	0.022	0.000	0.000	0.000	0.000
163	A	225	LEU	0	-0.033	-0.024	21.393	0.036	0.036	0.000	0.000	0.000	0.000
164	A	226	GLN	0	-0.037	-0.029	22.067	0.037	0.037	0.000	0.000	0.000	0.000
165	A	227	LEU	0	-0.010	0.017	23.284	0.028	0.028	0.000	0.000	0.000	0.000
166	A	228	LEU	0	-0.015	-0.009	18.764	0.047	0.047	0.000	0.000	0.000	0.000
167	A	229	LEU	0	-0.059	-0.020	17.431	0.074	0.074	0.000	0.000	0.000	0.000
168	A	230	GLY	0	0.017	0.016	19.101	0.032	0.032	0.000	0.000	0.000	0.000
169	A	231	SER	0	0.031	-0.003	21.458	-0.015	-0.015	0.000	0.000	0.000	0.000
170	A	232	TYR	0	-0.052	-0.026	20.871	-0.015	-0.015	0.000	0.000	0.000	0.000
171	A	233	GLY	0	0.011	0.025	20.881	-0.007	-0.007	0.000	0.000	0.000	0.000
172	A	234	LYS	1	0.887	0.956	21.674	-0.157	-0.157	0.000	0.000	0.000	0.000
173	A	235	LEU	0	-0.018	-0.026	23.646	-0.016	-0.016	0.000	0.000	0.000	0.000
174	A	236	PRO	0	-0.028	0.002	22.752	-0.017	-0.017	0.000	0.000	0.000	0.000
175	A	237	GLN	0	0.042	0.024	25.520	0.008	0.008	0.000	0.000	0.000	0.000
176	A	238	ALA	0	0.054	0.031	28.125	0.002	0.002	0.000	0.000	0.000	0.000
177	A	239	GLN	0	-0.018	-0.004	25.521	0.006	0.006	0.000	0.000	0.000	0.000
178	A	240	THR	0	-0.010	-0.016	28.730	-0.004	-0.004	0.000	0.000	0.000	0.000
179	A	241	VAL	0	0.012	0.012	29.705	-0.008	-0.008	0.000	0.000	0.000	0.000
180	A	242	ASN	0	0.014	0.001	30.956	0.005	0.005	0.000	0.000	0.000	0.000
181	A	243	SER	0	0.001	-0.028	31.812	-0.002	-0.002	0.000	0.000	0.000	0.000
182	A	244	ASP	-1	-0.867	-0.910	33.471	-0.061	-0.061	0.000	0.000	0.000	0.000
183	A	245	SER	0	-0.082	-0.033	27.984	-0.009	-0.009	0.000	0.000	0.000	0.000
184	A	246	LEU	0	0.013	0.013	27.997	0.002	0.002	0.000	0.000	0.000	0.000
185	A	247	GLN	0	-0.035	-0.014	28.137	-0.006	-0.006	0.000	0.000	0.000	0.000
186	A	248	SER	0	-0.037	-0.010	22.834	-0.008	-0.008	0.000	0.000	0.000	0.000
187	A	249	VAL	0	0.005	0.005	18.609	-0.006	-0.006	0.000	0.000	0.000	0.000
188	A	250	LYS	1	0.884	0.942	20.682	0.288	0.288	0.000	0.000	0.000	0.000
189	A	251	LEU	0	0.013	0.014	17.306	-0.031	-0.031	0.000	0.000	0.000	0.000
190	A	252	PRO	0	0.002	0.003	13.819	0.040	0.040	0.000	0.000	0.000	0.000
191	A	253	ALA	0	0.035	0.022	16.908	0.020	0.020	0.000	0.000	0.000	0.000
192	A	254	GLY	0	-0.010	0.005	17.939	-0.049	-0.049	0.000	0.000	0.000	0.000
193	A	255	LEU	0	-0.028	-0.009	12.761	-0.065	-0.065	0.000	0.000	0.000	0.000
194	A	256	SER	0	0.038	0.020	13.471	0.056	0.056	0.000	0.000	0.000	0.000
195	A	257	SER	0	0.018	-0.021	13.862	-0.101	-0.101	0.000	0.000	0.000	0.000
196	A	258	GLN	0	0.041	0.027	11.735	0.087	0.087	0.000	0.000	0.000	0.000
197	A	259	ILE	0	-0.008	0.010	8.567	-0.037	-0.037	0.000	0.000	0.000	0.000
198	A	260	LEU	0	0.009	0.004	10.635	0.046	0.046	0.000	0.000	0.000	0.000
199	A	261	LEU	0	-0.024	-0.011	10.744	0.112	0.112	0.000	0.000	0.000	0.000
200	A	262	GLN	0	-0.102	-0.036	7.325	-0.195	-0.195	0.000	0.000	0.000	0.000
201	A	263	ARG	1	0.779	0.838	9.737	0.293	0.293	0.000	0.000	0.000	0.000
202	A	264	PRO	0	0.007	0.003	13.205	-0.004	-0.004	0.000	0.000	0.000	0.000
203	A	265	ASP	-1	-0.765	-0.854	14.933	0.024	0.024	0.000	0.000	0.000	0.000
204	A	266	ILE	0	0.026	0.009	14.886	-0.007	-0.007	0.000	0.000	0.000	0.000
205	A	267	MET	0	-0.040	0.011	10.233	0.009	0.009	0.000	0.000	0.000	0.000
206	A	268	GLU	-1	-0.781	-0.849	14.388	0.258	0.258	0.000	0.000	0.000	0.000
207	A	269	ALA	0	-0.035	-0.010	17.661	-0.014	-0.014	0.000	0.000	0.000	0.000
208	A	270	GLU	-1	-0.720	-0.818	14.225	-0.165	-0.165	0.000	0.000	0.000	0.000
209	A	271	HIS	0	-0.061	-0.027	15.805	-0.029	-0.029	0.000	0.000	0.000	0.000
210	A	272	ALA	0	0.000	-0.008	17.775	-0.006	-0.006	0.000	0.000	0.000	0.000
211	A	273	LEU	0	-0.008	-0.007	19.962	-0.011	-0.011	0.000	0.000	0.000	0.000
212	A	274	MET	0	-0.017	-0.019	15.792	-0.009	-0.009	0.000	0.000	0.000	0.000
213	A	275	ALA	0	-0.008	0.013	20.332	-0.004	-0.004	0.000	0.000	0.000	0.000
214	A	276	ALA	0	-0.034	-0.010	22.903	-0.006	-0.006	0.000	0.000	0.000	0.000
215	A	277	ASN	0	-0.087	-0.054	23.739	-0.015	-0.015	0.000	0.000	0.000	0.000
216	A	278	ALA	0	-0.004	0.014	21.621	-0.012	-0.012	0.000	0.000	0.000	0.000
217	A	279	ASN	0	-0.010	-0.008	20.981	-0.009	-0.009	0.000	0.000	0.000	0.000
218	A	280	ILE	0	0.055	0.009	15.484	-0.015	-0.015	0.000	0.000	0.000	0.000
219	A	281	GLY	0	-0.004	0.009	17.659	-0.028	-0.028	0.000	0.000	0.000	0.000
220	A	282	ALA	0	-0.002	-0.008	18.565	-0.018	-0.018	0.000	0.000	0.000	0.000
221	A	283	ALA	0	0.006	0.002	19.985	-0.001	-0.001	0.000	0.000	0.000	0.000
222	A	284	ARG	1	0.825	0.865	11.810	0.231	0.231	0.000	0.000	0.000	0.000
223	A	285	ALA	0	-0.027	-0.016	18.887	-0.009	-0.009	0.000	0.000	0.000	0.000
224	A	286	ALA	0	-0.021	0.014	21.304	0.002	0.002	0.000	0.000	0.000	0.000
225	A	287	PHE	0	-0.003	-0.021	22.329	0.009	0.009	0.000	0.000	0.000	0.000
226	A	288	PHE	0	-0.003	0.004	14.990	0.006	0.006	0.000	0.000	0.000	0.000
227	A	289	PRO	0	0.001	0.007	20.079	-0.024	-0.024	0.000	0.000	0.000	0.000
228	A	290	SER	0	-0.010	0.001	16.862	-0.043	-0.043	0.000	0.000	0.000	0.000
229	A	291	ILE	0	-0.034	-0.008	18.527	0.027	0.027	0.000	0.000	0.000	0.000
230	A	292	SER	0	-0.001	0.000	18.132	-0.087	-0.087	0.000	0.000	0.000	0.000
231	A	293	LEU	0	0.017	0.022	15.885	0.056	0.056	0.000	0.000	0.000	0.000
232	A	294	THR	0	-0.016	-0.018	18.674	0.037	0.037	0.000	0.000	0.000	0.000
233	A	295	SER	0	0.031	0.014	21.103	-0.009	-0.009	0.000	0.000	0.000	0.000
234	A	296	GLY	0	0.039	0.019	22.381	-0.031	-0.031	0.000	0.000	0.000	0.000
235	A	297	ILE	0	-0.043	-0.037	24.267	-0.002	-0.002	0.000	0.000	0.000	0.000
236	A	298	SER	0	0.033	0.005	21.869	-0.025	-0.025	0.000	0.000	0.000	0.000
237	A	299	THR	0	0.025	0.035	22.913	0.009	0.009	0.000	0.000	0.000	0.000
238	A	300	ALA	0	0.074	0.031	23.337	-0.029	-0.029	0.000	0.000	0.000	0.000
239	A	301	SER	0	-0.059	-0.033	22.474	0.021	0.021	0.000	0.000	0.000	0.000
240	A	302	SER	0	0.043	0.009	24.660	0.019	0.019	0.000	0.000	0.000	0.000
241	A	303	ASP	-1	-0.814	-0.911	23.045	-0.273	-0.273	0.000	0.000	0.000	0.000
242	A	304	LEU	0	0.013	0.016	21.286	0.014	0.014	0.000	0.000	0.000	0.000
243	A	305	SER	0	-0.039	-0.032	24.223	0.023	0.023	0.000	0.000	0.000	0.000
244	A	306	SER	0	-0.066	-0.043	27.250	0.016	0.016	0.000	0.000	0.000	0.000
245	A	307	LEU	0	-0.002	0.018	22.974	0.011	0.011	0.000	0.000	0.000	0.000
246	A	308	PHE	0	-0.020	-0.003	24.901	0.014	0.014	0.000	0.000	0.000	0.000
247	A	309	ASN	0	-0.043	-0.009	30.146	0.002	0.002	0.000	0.000	0.000	0.000
248	A	310	ALA	0	0.056	0.020	33.938	0.003	0.003	0.000	0.000	0.000	0.000
249	A	311	SER	0	-0.069	-0.040	36.074	0.005	0.005	0.000	0.000	0.000	0.000
250	A	312	SER	0	0.022	0.013	36.394	0.008	0.008	0.000	0.000	0.000	0.000
251	A	313	GLY	0	-0.033	-0.013	32.492	0.005	0.005	0.000	0.000	0.000	0.000
252	A	314	MET	0	-0.024	-0.014	31.407	-0.002	-0.002	0.000	0.000	0.000	0.000
253	A	315	TRP	0	0.045	0.018	23.025	-0.009	-0.009	0.000	0.000	0.000	0.000
254	A	316	ASN	0	-0.008	-0.030	29.932	0.016	0.016	0.000	0.000	0.000	0.000
255	A	317	PHE	0	-0.025	-0.008	24.503	-0.002	-0.002	0.000	0.000	0.000	0.000
256	A	318	ILE	0	0.002	0.006	28.502	0.008	0.008	0.000	0.000	0.000	0.000
257	A	319	PRO	0	-0.002	0.023	26.584	-0.009	-0.009	0.000	0.000	0.000	0.000
258	A	320	LYS	1	0.803	0.874	27.441	0.109	0.109	0.000	0.000	0.000	0.000
259	A	321	ILE	0	0.019	0.012	27.349	-0.010	-0.010	0.000	0.000	0.000	0.000
260	A	322	GLU	-1	-0.823	-0.896	27.370	-0.104	-0.104	0.000	0.000	0.000	0.000
261	A	323	ILE	0	-0.030	-0.018	24.763	0.004	0.004	0.000	0.000	0.000	0.000
262	A	324	PRO	0	-0.018	-0.018	26.935	-0.002	-0.002	0.000	0.000	0.000	0.000
263	A	325	ILE	0	0.027	0.028	23.482	0.000	0.000	0.000	0.000	0.000	0.000
264	A	326	PHE	0	0.017	0.023	25.167	0.004	0.004	0.000	0.000	0.000	0.000
265	A	327	ASN	0	-0.018	-0.015	27.177	-0.002	-0.002	0.000	0.000	0.000	0.000
266	A	328	ALA	0	0.080	0.034	30.308	0.005	0.005	0.000	0.000	0.000	0.000
267	A	329	GLY	0	0.050	0.031	31.654	0.005	0.005	0.000	0.000	0.000	0.000
268	A	330	ARG	1	0.861	0.909	32.426	-0.031	-0.031	0.000	0.000	0.000	0.000
269	A	331	ASN	0	-0.031	-0.015	34.335	0.001	0.001	0.000	0.000	0.000	0.000
270	A	332	GLN	0	0.029	0.018	37.295	0.006	0.006	0.000	0.000	0.000	0.000
271	A	333	ALA	0	0.035	0.018	38.834	-0.001	-0.001	0.000	0.000	0.000	0.000
272	A	334	ASN	0	-0.025	-0.015	36.950	0.002	0.002	0.000	0.000	0.000	0.000
273	A	335	LEU	0	0.051	0.044	36.148	0.003	0.003	0.000	0.000	0.000	0.000
274	A	336	ASP	-1	-0.827	-0.911	35.779	0.017	0.017	0.000	0.000	0.000	0.000
275	A	337	ILE	0	-0.049	-0.027	34.157	0.001	0.001	0.000	0.000	0.000	0.000
276	A	338	ALA	0	-0.002	-0.004	31.960	0.004	0.004	0.000	0.000	0.000	0.000
277	A	339	GLU	-1	-0.868	-0.940	31.357	-0.001	-0.001	0.000	0.000	0.000	0.000
278	A	340	ILE	0	-0.035	-0.015	32.332	-0.002	-0.002	0.000	0.000	0.000	0.000
279	A	341	ARG	1	0.882	0.932	28.900	-0.062	-0.062	0.000	0.000	0.000	0.000
280	A	342	GLN	0	0.004	0.015	27.694	-0.002	-0.002	0.000	0.000	0.000	0.000
281	A	343	GLN	0	0.001	0.004	27.965	-0.001	-0.001	0.000	0.000	0.000	0.000
282	A	344	GLN	0	0.024	0.011	29.243	0.004	0.004	0.000	0.000	0.000	0.000
283	A	345	SER	0	-0.035	-0.030	24.029	-0.003	-0.003	0.000	0.000	0.000	0.000
284	A	346	VAL	0	0.027	0.014	24.245	-0.004	-0.004	0.000	0.000	0.000	0.000
285	A	347	VAL	0	0.032	0.022	25.295	-0.008	-0.008	0.000	0.000	0.000	0.000
286	A	348	ASN	0	-0.031	-0.017	22.417	-0.001	-0.001	0.000	0.000	0.000	0.000
287	A	349	TYR	0	-0.037	-0.048	17.075	-0.006	-0.006	0.000	0.000	0.000	0.000
288	A	350	GLU	-1	-0.869	-0.947	21.885	-0.076	-0.076	0.000	0.000	0.000	0.000
289	A	351	GLN	0	0.000	0.013	24.315	0.004	0.004	0.000	0.000	0.000	0.000
290	A	352	LYS	1	0.879	0.930	19.874	-0.060	-0.060	0.000	0.000	0.000	0.000
291	A	353	ILE	0	0.005	0.013	19.023	-0.019	-0.019	0.000	0.000	0.000	0.000
292	A	354	GLN	0	-0.024	-0.016	20.911	-0.009	-0.009	0.000	0.000	0.000	0.000
293	A	355	ASN	0	-0.050	-0.023	21.899	-0.003	-0.003	0.000	0.000	0.000	0.000
294	A	356	ALA	0	-0.007	-0.001	18.015	-0.007	-0.007	0.000	0.000	0.000	0.000
295	A	357	PHE	0	-0.002	-0.015	18.287	-0.030	-0.030	0.000	0.000	0.000	0.000
296	A	358	LYS	1	0.847	0.918	21.229	0.053	0.053	0.000	0.000	0.000	0.000
297	A	359	GLU	-1	-0.793	-0.878	20.656	-0.016	-0.016	0.000	0.000	0.000	0.000
298	A	360	VAL	0	-0.003	-0.003	17.923	-0.004	-0.004	0.000	0.000	0.000	0.000
299	A	361	ALA	0	0.018	0.008	21.072	-0.007	-0.007	0.000	0.000	0.000	0.000
300	A	362	ASP	-1	-0.833	-0.900	24.453	-0.066	-0.066	0.000	0.000	0.000	0.000
301	A	363	ALA	0	0.025	0.015	21.946	0.005	0.005	0.000	0.000	0.000	0.000
302	A	364	LEU	0	-0.021	-0.016	20.237	-0.001	-0.001	0.000	0.000	0.000	0.000
303	A	365	ALA	0	-0.011	0.002	24.196	0.003	0.003	0.000	0.000	0.000	0.000
304	A	366	LEU	0	-0.014	-0.005	26.838	0.007	0.007	0.000	0.000	0.000	0.000
305	A	367	ARG	1	0.781	0.863	20.644	0.218	0.218	0.000	0.000	0.000	0.000
306	A	368	GLN	0	-0.080	-0.042	26.292	-0.012	-0.012	0.000	0.000	0.000	0.000
307	A	369	SER	0	0.042	0.020	28.680	0.009	0.009	0.000	0.000	0.000	0.000
308	A	370	LEU	0	0.001	0.000	28.400	0.007	0.007	0.000	0.000	0.000	0.000
309	A	371	ASN	0	0.062	0.024	25.940	0.016	0.016	0.000	0.000	0.000	0.000
310	A	372	ASP	-1	-0.840	-0.899	30.340	-0.102	-0.102	0.000	0.000	0.000	0.000
311	A	373	GLN	0	-0.048	-0.031	33.721	0.013	0.013	0.000	0.000	0.000	0.000
312	A	374	ILE	0	-0.014	-0.002	30.091	0.007	0.007	0.000	0.000	0.000	0.000
313	A	375	SER	0	-0.007	0.001	33.964	0.005	0.005	0.000	0.000	0.000	0.000
314	A	376	ALA	0	-0.055	-0.020	35.431	0.003	0.003	0.000	0.000	0.000	0.000
315	A	377	GLN	0	0.057	0.013	36.905	0.005	0.005	0.000	0.000	0.000	0.000
316	A	378	GLN	0	0.009	-0.004	32.470	-0.001	-0.001	0.000	0.000	0.000	0.000
317	A	379	ARG	1	0.963	0.992	37.670	0.069	0.069	0.000	0.000	0.000	0.000
318	A	380	TYR	0	-0.013	0.000	40.736	0.001	0.001	0.000	0.000	0.000	0.000
319	A	381	LEU	0	0.030	0.018	38.005	0.004	0.004	0.000	0.000	0.000	0.000
320	A	382	ALA	0	0.037	0.022	40.722	0.003	0.003	0.000	0.000	0.000	0.000
321	A	383	SER	0	-0.034	-0.035	42.480	0.002	0.002	0.000	0.000	0.000	0.000
322	A	384	LEU	0	0.000	0.008	44.708	0.002	0.002	0.000	0.000	0.000	0.000
323	A	385	GLN	0	-0.007	0.002	39.749	0.001	0.001	0.000	0.000	0.000	0.000
324	A	386	ILE	0	0.027	0.017	45.562	0.003	0.003	0.000	0.000	0.000	0.000
325	A	387	THR	0	-0.049	-0.030	48.066	0.001	0.001	0.000	0.000	0.000	0.000
326	A	388	LEU	0	0.016	0.024	47.292	0.002	0.002	0.000	0.000	0.000	0.000
327	A	389	GLN	0	-0.016	-0.011	45.657	0.001	0.001	0.000	0.000	0.000	0.000
328	A	390	ARG	1	0.919	0.948	50.729	0.030	0.030	0.000	0.000	0.000	0.000
329	A	391	ALA	0	0.035	0.023	53.464	0.001	0.001	0.000	0.000	0.000	0.000
330	A	392	ARG	1	0.861	0.906	49.374	0.008	0.008	0.000	0.000	0.000	0.000
331	A	393	ALA	0	0.004	0.007	54.804	0.001	0.001	0.000	0.000	0.000	0.000
332	A	394	LEU	0	0.006	0.004	56.661	0.001	0.001	0.000	0.000	0.000	0.000
333	A	395	TYR	0	0.006	0.009	57.925	0.001	0.001	0.000	0.000	0.000	0.000
334	A	396	GLN	0	-0.060	-0.035	56.787	0.002	0.002	0.000	0.000	0.000	0.000
335	A	397	HIS	0	-0.088	-0.041	60.054	0.000	0.000	0.000	0.000	0.000	0.000
336	A	398	GLY	0	-0.010	0.000	63.130	0.000	0.000	0.000	0.000	0.000	0.000
337	A	399	ALA	0	-0.030	-0.011	62.250	0.000	0.000	0.000	0.000	0.000	0.000
338	A	400	VAL	0	-0.037	-0.017	58.405	-0.001	-0.001	0.000	0.000	0.000	0.000
339	A	401	SER	0	0.004	-0.031	61.415	0.001	0.001	0.000	0.000	0.000	0.000
340	A	402	TYR	0	0.045	0.010	55.627	0.000	0.000	0.000	0.000	0.000	0.000
341	A	403	LEU	0	-0.004	-0.002	57.091	0.000	0.000	0.000	0.000	0.000	0.000
342	A	404	GLU	-1	-0.802	-0.875	56.386	-0.005	-0.005	0.000	0.000	0.000	0.000
343	A	405	VAL	0	-0.039	-0.013	53.190	-0.001	-0.001	0.000	0.000	0.000	0.000
344	A	406	LEU	0	-0.021	-0.005	52.444	-0.001	-0.001	0.000	0.000	0.000	0.000
345	A	407	ASP	-1	-0.773	-0.867	51.628	-0.002	-0.002	0.000	0.000	0.000	0.000
346	A	408	ALA	0	0.020	0.017	51.139	-0.001	-0.001	0.000	0.000	0.000	0.000
347	A	409	GLU	-1	-0.816	-0.894	47.343	-0.002	-0.002	0.000	0.000	0.000	0.000
348	A	410	ARG	1	0.851	0.901	47.066	-0.003	-0.003	0.000	0.000	0.000	0.000
349	A	411	SER	0	-0.002	0.001	46.980	0.000	0.000	0.000	0.000	0.000	0.000
350	A	412	LEU	0	-0.032	-0.011	42.887	-0.002	-0.002	0.000	0.000	0.000	0.000
351	A	413	PHE	0	-0.027	-0.021	42.924	-0.001	-0.001	0.000	0.000	0.000	0.000
352	A	414	ALA	0	0.057	0.031	42.149	0.001	0.001	0.000	0.000	0.000	0.000
353	A	415	THR	0	-0.020	-0.003	40.705	-0.001	-0.001	0.000	0.000	0.000	0.000
354	A	416	ARG	1	0.777	0.846	38.645	-0.002	-0.002	0.000	0.000	0.000	0.000
355	A	417	GLN	0	0.000	-0.005	37.531	0.003	0.003	0.000	0.000	0.000	0.000
356	A	418	THR	0	-0.017	-0.008	37.396	0.001	0.001	0.000	0.000	0.000	0.000
357	A	419	LEU	0	-0.035	-0.019	34.330	-0.003	-0.003	0.000	0.000	0.000	0.000
358	A	420	LEU	0	-0.007	-0.001	33.200	-0.005	-0.005	0.000	0.000	0.000	0.000
359	A	421	ASP	-1	-0.779	-0.872	32.309	0.018	0.018	0.000	0.000	0.000	0.000
360	A	422	LEU	0	-0.023	-0.004	32.455	0.000	0.000	0.000	0.000	0.000	0.000
361	A	423	ASN	0	0.015	0.007	27.831	-0.020	-0.020	0.000	0.000	0.000	0.000
362	A	424	TYR	0	-0.011	-0.015	27.384	-0.007	-0.007	0.000	0.000	0.000	0.000
363	A	425	ALA	0	0.015	0.003	27.758	0.005	0.005	0.000	0.000	0.000	0.000
364	A	426	ARG	1	0.828	0.905	23.896	0.076	0.076	0.000	0.000	0.000	0.000
365	A	427	GLN	0	-0.041	-0.025	23.805	-0.010	-0.010	0.000	0.000	0.000	0.000
366	A	428	VAL	0	0.024	0.018	22.947	0.004	0.004	0.000	0.000	0.000	0.000
367	A	429	ASN	0	-0.009	-0.003	23.418	0.012	0.012	0.000	0.000	0.000	0.000
368	A	430	GLU	-1	-0.777	-0.876	19.826	-0.179	-0.179	0.000	0.000	0.000	0.000
369	A	431	ILE	0	-0.015	0.001	18.666	-0.022	-0.022	0.000	0.000	0.000	0.000
370	A	432	SER	0	-0.021	-0.005	18.837	0.025	0.025	0.000	0.000	0.000	0.000
371	A	433	LEU	0	0.012	0.009	17.437	-0.005	-0.005	0.000	0.000	0.000	0.000
372	A	434	TYR	0	-0.036	-0.017	11.420	-0.057	-0.057	0.000	0.000	0.000	0.000
373	A	435	THR	0	-0.015	-0.035	14.397	0.011	0.011	0.000	0.000	0.000	0.000
374	A	436	ALA	0	0.002	0.015	16.210	0.003	0.003	0.000	0.000	0.000	0.000
375	A	437	LEU	0	-0.013	-0.013	12.956	-0.031	-0.031	0.000	0.000	0.000	0.000
376	A	438	GLY	0	0.008	0.011	12.179	-0.127	-0.127	0.000	0.000	0.000	0.000
377	A	439	GLY	0	0.010	0.000	10.215	0.159	0.159	0.000	0.000	0.000	0.000
378	A	440	GLY	0	-0.031	-0.014	9.856	-0.100	-0.100	0.000	0.000	0.000	0.000
379	A	441	HIS	0	-0.003	-0.015	10.744	-0.177	-0.177	0.000	0.000	0.000	0.000
380	A	442	HIS	0	0.010	0.019	3.804	-0.030	0.174	0.001	-0.023	-0.182	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:32:TYR)