FMO DATABASE

FMODB ID: 89MQY

Calculation Name: 3PID-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3PID

Chain ID: A

ChEMBL ID:

UniProt ID: A0A0J9

Base Structure: X-ray

Registration Date: 2023-09-23

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	387
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-6365692.553488
FMO2-HF: Nuclear repulsion	6213845.511163
FMO2-HF: Total energy	-151847.042324
FMO2-MP2: Total energy	-152295.338801

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:998:GLU)

Summations of interaction energy for fragment #1(A:998: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.
8.406	11.566	21.575	-12.004	-12.728	0.15

Interaction energy analysis for fragmet #1(A:998:GLU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.852 / q_NPA : -0.935

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	1	MET	0	-0.030	0.001	2.226	-3.255	0.189	3.916	-2.464	-4.895	0.017
4	A	2	LYS	1	0.833	0.921	4.801	-28.121	-28.065	-0.001	-0.011	-0.044	0.000
5	A	3	ILE	0	-0.013	-0.011	6.282	0.648	0.648	0.000	0.000	0.000	0.000
6	A	4	THR	0	-0.015	-0.025	10.041	-1.461	-1.461	0.000	0.000	0.000	0.000
7	A	5	ILE	0	-0.049	-0.010	13.738	0.107	0.107	0.000	0.000	0.000	0.000
8	A	6	SER	0	0.060	0.025	16.426	-0.863	-0.863	0.000	0.000	0.000	0.000
9	A	7	GLY	0	0.022	-0.006	19.512	-0.386	-0.386	0.000	0.000	0.000	0.000
10	A	8	THR	0	-0.044	-0.037	21.078	0.181	0.181	0.000	0.000	0.000	0.000
11	A	9	GLY	0	0.034	0.025	22.531	-0.402	-0.402	0.000	0.000	0.000	0.000
12	A	10	TYR	0	0.049	0.004	22.609	0.561	0.561	0.000	0.000	0.000	0.000
13	A	11	VAL	0	0.011	0.035	20.018	0.480	0.480	0.000	0.000	0.000	0.000
14	A	12	GLY	0	0.056	0.024	18.424	0.721	0.721	0.000	0.000	0.000	0.000
15	A	13	LEU	0	-0.009	0.003	17.634	0.847	0.847	0.000	0.000	0.000	0.000
16	A	14	SER	0	-0.015	-0.030	18.294	0.564	0.564	0.000	0.000	0.000	0.000
17	A	15	ASN	0	-0.031	-0.024	15.002	1.189	1.189	0.000	0.000	0.000	0.000
18	A	16	GLY	0	0.042	0.008	13.761	1.260	1.260	0.000	0.000	0.000	0.000
19	A	17	VAL	0	-0.010	-0.017	13.669	0.797	0.797	0.000	0.000	0.000	0.000
20	A	18	LEU	0	-0.046	-0.011	13.279	0.049	0.049	0.000	0.000	0.000	0.000
21	A	19	ILE	0	0.049	0.025	8.197	0.321	0.321	0.000	0.000	0.000	0.000
22	A	20	ALA	0	0.013	-0.001	9.821	1.321	1.321	0.000	0.000	0.000	0.000
23	A	21	GLN	0	-0.122	-0.069	12.121	-1.415	-1.415	0.000	0.000	0.000	0.000
24	A	22	ASN	0	-0.065	-0.038	7.178	-2.262	-2.262	0.000	0.000	0.000	0.000
25	A	23	HIS	0	0.008	0.002	3.218	3.716	4.229	0.028	-0.144	-0.397	0.000
26	A	24	GLU	-1	-0.809	-0.922	7.666	20.126	20.126	0.000	0.000	0.000	0.000
27	A	25	VAL	0	-0.050	-0.007	9.837	0.994	0.994	0.000	0.000	0.000	0.000
28	A	26	VAL	0	-0.016	-0.006	12.421	-1.456	-1.456	0.000	0.000	0.000	0.000
29	A	27	ALA	0	-0.018	-0.011	15.418	0.084	0.084	0.000	0.000	0.000	0.000
30	A	28	LEU	0	-0.017	0.001	18.403	-0.620	-0.620	0.000	0.000	0.000	0.000
31	A	29	ASP	-1	-0.803	-0.892	20.789	11.489	11.489	0.000	0.000	0.000	0.000
32	A	30	ILE	0	0.022	0.008	24.439	-0.075	-0.075	0.000	0.000	0.000	0.000
33	A	31	VAL	0	-0.041	-0.015	27.680	-0.417	-0.417	0.000	0.000	0.000	0.000
34	A	32	GLN	0	0.015	-0.004	27.211	0.284	0.284	0.000	0.000	0.000	0.000
35	A	33	ALA	0	0.055	0.033	28.568	0.179	0.179	0.000	0.000	0.000	0.000
36	A	34	LYS	1	0.838	0.903	26.470	-11.333	-11.333	0.000	0.000	0.000	0.000
37	A	35	VAL	0	0.011	0.017	23.609	0.321	0.321	0.000	0.000	0.000	0.000
38	A	36	ASP	-1	-0.806	-0.898	24.839	10.834	10.834	0.000	0.000	0.000	0.000
39	A	37	MET	0	-0.081	-0.028	27.060	-0.016	-0.016	0.000	0.000	0.000	0.000
40	A	38	LEU	0	0.026	0.017	21.644	0.141	0.141	0.000	0.000	0.000	0.000
41	A	39	ASN	0	-0.021	-0.009	21.509	0.872	0.872	0.000	0.000	0.000	0.000
42	A	40	GLN	0	-0.109	-0.070	23.356	-0.121	-0.121	0.000	0.000	0.000	0.000
43	A	41	LYS	1	0.907	0.965	20.715	-13.566	-13.566	0.000	0.000	0.000	0.000
44	A	42	ILE	0	-0.006	0.005	24.394	-0.209	-0.209	0.000	0.000	0.000	0.000
45	A	43	SER	0	0.012	-0.018	25.210	0.419	0.419	0.000	0.000	0.000	0.000
46	A	44	PRO	0	-0.022	-0.017	24.963	-0.429	-0.429	0.000	0.000	0.000	0.000
47	A	45	ILE	0	-0.038	-0.012	24.307	-0.290	-0.290	0.000	0.000	0.000	0.000
48	A	46	VAL	0	0.023	0.021	28.039	0.140	0.140	0.000	0.000	0.000	0.000
49	A	47	ASP	-1	-0.804	-0.922	24.952	11.940	11.940	0.000	0.000	0.000	0.000
50	A	48	LYS	1	0.829	0.908	26.597	-10.032	-10.032	0.000	0.000	0.000	0.000
51	A	49	GLU	-1	-0.726	-0.840	22.940	11.107	11.107	0.000	0.000	0.000	0.000
52	A	50	ILE	0	0.009	-0.003	21.302	0.428	0.428	0.000	0.000	0.000	0.000
53	A	51	GLN	0	-0.008	-0.014	22.846	0.161	0.161	0.000	0.000	0.000	0.000
54	A	52	GLU	-1	-0.774	-0.869	25.179	10.541	10.541	0.000	0.000	0.000	0.000
55	A	53	TYR	0	-0.031	-0.019	17.162	-0.187	-0.187	0.000	0.000	0.000	0.000
56	A	54	LEU	0	-0.019	-0.013	19.811	0.260	0.260	0.000	0.000	0.000	0.000
57	A	55	ALA	0	-0.017	-0.007	21.875	0.038	0.038	0.000	0.000	0.000	0.000
58	A	56	GLU	-1	-0.912	-0.934	23.407	10.919	10.919	0.000	0.000	0.000	0.000
59	A	57	LYS	1	0.795	0.896	18.637	-12.490	-12.490	0.000	0.000	0.000	0.000
60	A	58	PRO	0	-0.016	0.000	16.101	-0.042	-0.042	0.000	0.000	0.000	0.000
61	A	59	LEU	0	-0.013	-0.008	14.820	0.886	0.886	0.000	0.000	0.000	0.000
62	A	60	ASN	0	-0.014	0.012	10.434	-2.089	-2.089	0.000	0.000	0.000	0.000
63	A	61	PHE	0	0.000	-0.013	13.086	0.849	0.849	0.000	0.000	0.000	0.000
64	A	62	ARG	1	0.745	0.856	15.282	-19.081	-19.081	0.000	0.000	0.000	0.000
65	A	63	ALA	0	-0.008	-0.002	17.798	0.466	0.466	0.000	0.000	0.000	0.000
66	A	64	THR	0	-0.025	-0.033	19.601	-0.580	-0.580	0.000	0.000	0.000	0.000
67	A	65	THR	0	0.024	0.003	22.043	0.135	0.135	0.000	0.000	0.000	0.000
68	A	66	ASP	-1	-0.846	-0.917	23.095	13.397	13.397	0.000	0.000	0.000	0.000
69	A	67	LYS	1	0.900	0.925	21.371	-11.909	-11.909	0.000	0.000	0.000	0.000
70	A	68	HIS	0	0.037	0.026	20.186	1.310	1.310	0.000	0.000	0.000	0.000
71	A	69	ASP	-1	-0.782	-0.857	18.476	17.327	17.327	0.000	0.000	0.000	0.000
72	A	70	ALA	0	-0.002	0.015	17.046	1.217	1.217	0.000	0.000	0.000	0.000
73	A	71	TYR	0	0.034	0.004	15.565	1.003	1.003	0.000	0.000	0.000	0.000
74	A	72	ARG	1	0.922	0.962	15.087	-14.078	-14.078	0.000	0.000	0.000	0.000
75	A	73	ASN	0	-0.041	-0.032	11.425	-1.421	-1.421	0.000	0.000	0.000	0.000
76	A	74	ALA	0	0.013	0.037	10.380	2.104	2.104	0.000	0.000	0.000	0.000
77	A	75	ASP	-1	-0.811	-0.905	6.414	46.398	46.398	0.000	0.000	0.000	0.000
78	A	76	TYR	0	-0.065	-0.055	5.365	0.390	0.390	0.000	0.000	0.000	0.000
79	A	77	VAL	0	-0.018	-0.011	10.410	-1.338	-1.338	0.000	0.000	0.000	0.000
80	A	78	ILE	0	0.020	0.017	12.246	-0.774	-0.774	0.000	0.000	0.000	0.000
81	A	79	ILE	0	-0.025	-0.005	15.381	-0.976	-0.976	0.000	0.000	0.000	0.000
82	A	80	ALA	0	0.033	0.010	19.075	-0.156	-0.156	0.000	0.000	0.000	0.000
83	A	81	THR	0	-0.007	-0.003	21.196	-0.355	-0.355	0.000	0.000	0.000	0.000
84	A	82	PRO	0	-0.006	0.003	24.453	-0.005	-0.005	0.000	0.000	0.000	0.000
85	A	83	THR	0	-0.046	-0.008	27.003	-0.050	-0.050	0.000	0.000	0.000	0.000
86	A	84	ASP	-1	-0.820	-0.900	29.671	8.904	8.904	0.000	0.000	0.000	0.000
87	A	85	TYR	0	0.003	-0.013	32.816	-0.012	-0.012	0.000	0.000	0.000	0.000
88	A	86	ASP	-1	-0.751	-0.853	35.082	7.512	7.512	0.000	0.000	0.000	0.000
89	A	87	PRO	0	-0.022	-0.021	38.412	-0.099	-0.099	0.000	0.000	0.000	0.000
90	A	88	LYS	1	0.806	0.900	40.666	-7.523	-7.523	0.000	0.000	0.000	0.000
91	A	89	THR	0	-0.019	-0.036	41.587	-0.088	-0.088	0.000	0.000	0.000	0.000
92	A	90	ASN	0	0.022	0.036	38.337	0.144	0.144	0.000	0.000	0.000	0.000
93	A	91	TYR	0	0.050	0.039	35.401	0.215	0.215	0.000	0.000	0.000	0.000
94	A	92	PHE	0	0.042	-0.007	29.427	0.004	0.004	0.000	0.000	0.000	0.000
95	A	93	ASN	0	-0.033	0.018	32.993	0.256	0.256	0.000	0.000	0.000	0.000
96	A	94	THR	0	0.016	-0.031	28.110	0.099	0.099	0.000	0.000	0.000	0.000
97	A	95	SER	0	-0.018	-0.018	28.029	0.450	0.450	0.000	0.000	0.000	0.000
98	A	96	THR	0	-0.016	-0.025	26.952	0.361	0.361	0.000	0.000	0.000	0.000
99	A	97	VAL	0	0.042	0.025	22.530	0.374	0.374	0.000	0.000	0.000	0.000
100	A	98	GLU	-1	-0.774	-0.869	23.725	11.442	11.442	0.000	0.000	0.000	0.000
101	A	99	ALA	0	-0.050	-0.019	25.628	0.143	0.143	0.000	0.000	0.000	0.000
102	A	100	VAL	0	-0.014	-0.007	20.334	0.173	0.173	0.000	0.000	0.000	0.000
103	A	101	ILE	0	0.055	0.019	20.487	0.525	0.525	0.000	0.000	0.000	0.000
104	A	102	ARG	1	0.856	0.924	21.630	-11.408	-11.408	0.000	0.000	0.000	0.000
105	A	103	ASP	-1	-0.789	-0.867	23.221	12.635	12.635	0.000	0.000	0.000	0.000
106	A	104	VAL	0	0.008	-0.010	16.503	0.266	0.266	0.000	0.000	0.000	0.000
107	A	105	THR	0	-0.037	-0.032	18.898	0.818	0.818	0.000	0.000	0.000	0.000
108	A	106	GLU	-1	-0.962	-0.974	20.491	12.716	12.716	0.000	0.000	0.000	0.000
109	A	107	ILE	0	-0.093	-0.039	18.919	0.022	0.022	0.000	0.000	0.000	0.000
110	A	108	ASN	0	-0.064	-0.049	12.653	0.272	0.272	0.000	0.000	0.000	0.000
111	A	109	PRO	0	0.034	0.035	15.889	1.126	1.126	0.000	0.000	0.000	0.000
112	A	110	ASN	0	-0.055	-0.019	12.376	-0.307	-0.307	0.000	0.000	0.000	0.000
113	A	111	ALA	0	-0.016	0.015	11.426	2.012	2.012	0.000	0.000	0.000	0.000
114	A	112	VAL	0	-0.001	-0.013	9.227	-2.203	-2.203	0.000	0.000	0.000	0.000
115	A	113	MET	0	-0.009	0.011	11.852	-0.159	-0.159	0.000	0.000	0.000	0.000
116	A	114	ILE	0	-0.018	-0.005	11.678	-0.602	-0.602	0.000	0.000	0.000	0.000
117	A	115	ILE	0	-0.032	-0.017	15.256	-0.629	-0.629	0.000	0.000	0.000	0.000
118	A	116	LYS	1	0.842	0.905	15.957	-17.415	-17.415	0.000	0.000	0.000	0.000
119	A	117	SER	0	-0.037	-0.030	19.681	-0.357	-0.357	0.000	0.000	0.000	0.000
120	A	118	THR	0	-0.007	-0.003	23.294	0.171	0.171	0.000	0.000	0.000	0.000
121	A	119	ILE	0	-0.003	0.014	23.158	-0.151	-0.151	0.000	0.000	0.000	0.000
122	A	120	PRO	0	0.005	0.017	27.217	-0.075	-0.075	0.000	0.000	0.000	0.000
123	A	121	VAL	0	-0.035	-0.031	28.257	0.343	0.343	0.000	0.000	0.000	0.000
124	A	122	GLY	0	0.024	0.010	27.479	-0.427	-0.427	0.000	0.000	0.000	0.000
125	A	123	PHE	0	-0.016	-0.002	23.536	0.161	0.161	0.000	0.000	0.000	0.000
126	A	124	THR	0	-0.005	-0.036	20.030	0.295	0.295	0.000	0.000	0.000	0.000
127	A	125	ARG	1	0.855	0.915	22.943	-11.436	-11.436	0.000	0.000	0.000	0.000
128	A	126	ASP	-1	-0.809	-0.892	24.802	10.911	10.911	0.000	0.000	0.000	0.000
129	A	127	ILE	0	-0.007	-0.006	22.691	0.039	0.039	0.000	0.000	0.000	0.000
130	A	128	LYS	1	0.829	0.931	17.418	-17.370	-17.370	0.000	0.000	0.000	0.000
131	A	129	GLU	-1	-0.940	-0.960	23.044	11.010	11.010	0.000	0.000	0.000	0.000
132	A	130	ARG	1	0.729	0.839	26.299	-11.177	-11.177	0.000	0.000	0.000	0.000
133	A	131	LEU	0	-0.040	-0.029	24.354	-0.348	-0.348	0.000	0.000	0.000	0.000
134	A	132	GLY	0	-0.010	0.020	24.839	0.118	0.118	0.000	0.000	0.000	0.000
135	A	133	ILE	0	-0.043	-0.022	19.841	0.515	0.515	0.000	0.000	0.000	0.000
136	A	134	ASP	-1	-0.812	-0.925	17.116	16.392	16.392	0.000	0.000	0.000	0.000
137	A	135	ASN	0	-0.104	-0.042	14.361	1.126	1.126	0.000	0.000	0.000	0.000
138	A	136	VAL	0	0.044	0.022	15.441	0.423	0.423	0.000	0.000	0.000	0.000
139	A	137	ILE	0	-0.009	0.006	12.669	-0.331	-0.331	0.000	0.000	0.000	0.000
140	A	138	PHE	0	0.041	0.037	16.828	-0.117	-0.117	0.000	0.000	0.000	0.000
141	A	139	SER	0	0.019	-0.020	15.770	0.757	0.757	0.000	0.000	0.000	0.000
142	A	140	PRO	0	0.007	0.026	17.878	-0.234	-0.234	0.000	0.000	0.000	0.000
143	A	141	GLU	-1	-0.813	-0.910	19.446	13.275	13.275	0.000	0.000	0.000	0.000
144	A	142	PHE	0	-0.036	-0.041	20.784	-0.746	-0.746	0.000	0.000	0.000	0.000
145	A	143	LEU	0	-0.030	0.009	19.917	-0.167	-0.167	0.000	0.000	0.000	0.000
146	A	144	ARG	1	0.825	0.880	24.250	-10.959	-10.959	0.000	0.000	0.000	0.000
147	A	145	GLU	-1	-0.877	-0.947	26.694	10.634	10.634	0.000	0.000	0.000	0.000
148	A	146	GLY	0	0.002	0.011	27.847	-0.311	-0.311	0.000	0.000	0.000	0.000
149	A	147	ARG	1	0.727	0.819	26.835	-10.804	-10.804	0.000	0.000	0.000	0.000
150	A	148	ALA	0	0.063	0.055	22.892	0.317	0.317	0.000	0.000	0.000	0.000
151	A	149	LEU	0	0.034	0.011	17.810	0.562	0.562	0.000	0.000	0.000	0.000
152	A	150	TYR	0	-0.014	0.000	20.636	0.407	0.407	0.000	0.000	0.000	0.000
153	A	151	ASP	-1	-0.758	-0.869	22.258	11.722	11.722	0.000	0.000	0.000	0.000
154	A	152	ASN	0	-0.020	-0.034	17.183	0.823	0.823	0.000	0.000	0.000	0.000
155	A	153	LEU	0	0.008	0.034	16.990	0.708	0.708	0.000	0.000	0.000	0.000
156	A	154	HIS	1	0.819	0.909	18.899	-12.882	-12.882	0.000	0.000	0.000	0.000
157	A	155	PRO	0	0.074	0.074	17.082	-0.712	-0.712	0.000	0.000	0.000	0.000
158	A	156	SER	0	0.017	-0.005	20.413	0.071	0.071	0.000	0.000	0.000	0.000
159	A	157	ARG	1	0.884	0.935	19.750	-12.705	-12.705	0.000	0.000	0.000	0.000
160	A	158	ILE	0	0.046	0.034	13.604	-0.265	-0.265	0.000	0.000	0.000	0.000
161	A	159	VAL	0	-0.015	-0.012	17.179	-0.166	-0.166	0.000	0.000	0.000	0.000
162	A	160	ILE	0	-0.014	0.019	12.945	0.070	0.070	0.000	0.000	0.000	0.000
163	A	161	GLY	0	0.005	0.004	16.364	-0.481	-0.481	0.000	0.000	0.000	0.000
164	A	162	GLU	-1	-0.747	-0.840	13.697	21.871	21.871	0.000	0.000	0.000	0.000
165	A	163	ARG	1	0.799	0.871	15.554	-14.202	-14.202	0.000	0.000	0.000	0.000
166	A	164	SER	0	0.034	-0.013	12.278	0.206	0.206	0.000	0.000	0.000	0.000
167	A	165	ALA	0	0.096	0.053	8.501	0.631	0.631	0.000	0.000	0.000	0.000
168	A	166	ARG	1	0.743	0.830	7.203	-18.271	-18.271	0.000	0.000	0.000	0.000
169	A	167	ALA	0	0.027	0.027	8.361	0.972	0.972	0.000	0.000	0.000	0.000
170	A	168	GLU	-1	-0.912	-0.980	9.574	25.963	25.963	0.000	0.000	0.000	0.000
171	A	169	ARG	1	0.891	0.927	1.836	-123.341	-124.281	17.632	-9.370	-7.321	0.133
172	A	170	PHE	0	0.040	0.031	6.126	-0.607	-0.607	0.000	0.000	0.000	0.000
173	A	171	ALA	0	-0.002	-0.020	8.304	-2.224	-2.224	0.000	0.000	0.000	0.000
174	A	172	ASP	-1	-0.887	-0.950	6.631	27.365	27.365	0.000	0.000	0.000	0.000
175	A	173	LEU	0	0.004	0.011	4.168	-2.105	-2.018	0.000	-0.015	-0.071	0.000
176	A	174	LEU	0	-0.047	-0.024	7.322	-2.643	-2.643	0.000	0.000	0.000	0.000
177	A	175	LYS	1	0.799	0.891	10.696	-24.606	-24.606	0.000	0.000	0.000	0.000
178	A	176	GLU	-1	-0.835	-0.884	5.706	32.104	32.104	0.000	0.000	0.000	0.000
179	A	177	GLY	0	0.028	0.032	9.565	-0.913	-0.913	0.000	0.000	0.000	0.000
180	A	178	ALA	0	-0.026	-0.012	12.166	-1.640	-1.640	0.000	0.000	0.000	0.000
181	A	179	ILE	0	0.006	-0.002	15.192	-0.211	-0.211	0.000	0.000	0.000	0.000
182	A	180	LYS	1	0.776	0.894	17.951	-14.062	-14.062	0.000	0.000	0.000	0.000
183	A	181	GLN	0	0.026	0.005	15.081	1.185	1.185	0.000	0.000	0.000	0.000
184	A	182	ASP	-1	-0.923	-0.968	16.787	14.635	14.635	0.000	0.000	0.000	0.000
185	A	183	ILE	0	-0.024	0.003	15.385	-0.841	-0.841	0.000	0.000	0.000	0.000
186	A	184	PRO	0	0.000	-0.002	16.906	0.722	0.722	0.000	0.000	0.000	0.000
187	A	185	THR	0	0.002	0.002	13.438	0.638	0.638	0.000	0.000	0.000	0.000
188	A	186	LEU	0	-0.036	-0.011	16.763	-0.420	-0.420	0.000	0.000	0.000	0.000
189	A	187	PHE	0	0.036	0.020	12.421	0.552	0.552	0.000	0.000	0.000	0.000
190	A	188	THR	0	-0.029	-0.023	17.688	-0.764	-0.764	0.000	0.000	0.000	0.000
191	A	189	ASP	-1	-0.801	-0.863	19.459	14.886	14.886	0.000	0.000	0.000	0.000
192	A	190	SER	0	0.044	-0.001	20.889	-0.031	-0.031	0.000	0.000	0.000	0.000
193	A	191	THR	0	-0.042	-0.028	21.806	0.015	0.015	0.000	0.000	0.000	0.000
194	A	192	GLU	-1	-0.831	-0.909	24.460	11.880	11.880	0.000	0.000	0.000	0.000
195	A	193	ALA	0	0.021	0.012	21.159	-0.147	-0.147	0.000	0.000	0.000	0.000
196	A	194	GLU	-1	-0.733	-0.842	23.118	12.556	12.556	0.000	0.000	0.000	0.000
197	A	195	ALA	0	0.006	0.004	25.296	-0.357	-0.357	0.000	0.000	0.000	0.000
198	A	196	ILE	0	-0.027	-0.002	22.934	-0.405	-0.405	0.000	0.000	0.000	0.000
199	A	197	LYS	1	0.835	0.904	24.489	-12.276	-12.276	0.000	0.000	0.000	0.000
200	A	198	LEU	0	0.024	0.031	27.740	-0.356	-0.356	0.000	0.000	0.000	0.000
201	A	199	PHE	0	0.047	0.026	30.544	-0.383	-0.383	0.000	0.000	0.000	0.000
202	A	200	ALA	0	-0.024	-0.004	28.846	-0.298	-0.298	0.000	0.000	0.000	0.000
203	A	201	ASN	0	-0.033	-0.040	29.734	-0.184	-0.184	0.000	0.000	0.000	0.000
204	A	202	THR	0	0.024	-0.009	32.675	-0.400	-0.400	0.000	0.000	0.000	0.000
205	A	203	TYR	0	0.012	0.016	33.941	-0.300	-0.300	0.000	0.000	0.000	0.000
206	A	204	LEU	0	-0.013	-0.010	31.591	-0.255	-0.255	0.000	0.000	0.000	0.000
207	A	205	ALA	0	-0.014	-0.007	35.894	-0.232	-0.232	0.000	0.000	0.000	0.000
208	A	206	LEU	0	0.006	0.000	38.605	-0.236	-0.236	0.000	0.000	0.000	0.000
209	A	207	ARG	1	0.739	0.876	37.713	-8.216	-8.216	0.000	0.000	0.000	0.000
210	A	208	VAL	0	0.042	0.012	39.289	-0.189	-0.189	0.000	0.000	0.000	0.000
211	A	209	ALA	0	-0.043	-0.017	41.785	-0.200	-0.200	0.000	0.000	0.000	0.000
212	A	210	TYR	0	0.052	0.028	43.848	-0.168	-0.168	0.000	0.000	0.000	0.000
213	A	211	PHE	0	0.050	0.008	41.744	-0.167	-0.167	0.000	0.000	0.000	0.000
214	A	212	ASN	0	-0.010	-0.013	44.828	-0.253	-0.253	0.000	0.000	0.000	0.000
215	A	213	GLU	-1	-0.913	-0.938	47.873	6.333	6.333	0.000	0.000	0.000	0.000
216	A	214	LEU	0	-0.008	0.004	48.363	-0.158	-0.158	0.000	0.000	0.000	0.000
217	A	215	ASP	-1	-0.702	-0.801	49.857	5.961	5.961	0.000	0.000	0.000	0.000
218	A	216	SER	0	-0.043	-0.032	51.616	-0.119	-0.119	0.000	0.000	0.000	0.000
219	A	217	TYR	0	-0.019	-0.004	53.812	-0.120	-0.120	0.000	0.000	0.000	0.000
220	A	218	ALA	0	0.006	-0.008	54.308	-0.112	-0.112	0.000	0.000	0.000	0.000
221	A	219	GLU	-1	-0.782	-0.837	55.740	5.492	5.492	0.000	0.000	0.000	0.000
222	A	220	SER	0	-0.044	-0.028	57.612	-0.112	-0.112	0.000	0.000	0.000	0.000
223	A	221	GLN	0	-0.081	-0.038	59.446	-0.107	-0.107	0.000	0.000	0.000	0.000
224	A	222	GLY	0	-0.002	0.014	60.713	-0.058	-0.058	0.000	0.000	0.000	0.000
225	A	223	LEU	0	-0.021	-0.001	57.469	-0.016	-0.016	0.000	0.000	0.000	0.000
226	A	224	ASN	0	0.016	-0.002	54.913	0.157	0.157	0.000	0.000	0.000	0.000
227	A	225	SER	0	0.011	-0.039	51.620	0.075	0.075	0.000	0.000	0.000	0.000
228	A	226	LYS	1	0.876	0.960	47.370	-6.406	-6.406	0.000	0.000	0.000	0.000
229	A	227	GLN	0	0.008	0.004	50.449	0.045	0.045	0.000	0.000	0.000	0.000
230	A	228	ILE	0	-0.009	0.008	51.207	0.044	0.044	0.000	0.000	0.000	0.000
231	A	229	ILE	0	0.006	0.006	46.007	0.097	0.097	0.000	0.000	0.000	0.000
232	A	230	GLU	-1	-0.848	-0.947	46.594	6.634	6.634	0.000	0.000	0.000	0.000
233	A	231	GLY	0	-0.009	-0.003	47.281	0.074	0.074	0.000	0.000	0.000	0.000
234	A	232	VAL	0	-0.016	-0.013	45.726	0.050	0.050	0.000	0.000	0.000	0.000
235	A	233	CYS	0	-0.074	-0.020	42.908	0.169	0.169	0.000	0.000	0.000	0.000
236	A	234	LEU	0	0.003	0.009	42.874	0.177	0.177	0.000	0.000	0.000	0.000
237	A	235	ASP	-1	-0.817	-0.886	42.893	7.241	7.241	0.000	0.000	0.000	0.000
238	A	236	PRO	0	0.008	0.003	39.673	0.188	0.188	0.000	0.000	0.000	0.000
239	A	237	ARG	1	0.796	0.880	35.514	-7.976	-7.976	0.000	0.000	0.000	0.000
240	A	238	ILE	0	-0.013	0.019	38.960	0.149	0.149	0.000	0.000	0.000	0.000
241	A	239	GLY	0	0.046	0.023	38.757	0.225	0.225	0.000	0.000	0.000	0.000
242	A	240	ASN	0	0.026	0.015	39.844	-0.042	-0.042	0.000	0.000	0.000	0.000
243	A	241	HIS	0	0.034	0.029	35.906	0.167	0.167	0.000	0.000	0.000	0.000
244	A	242	TYR	0	-0.019	-0.043	33.222	-0.144	-0.144	0.000	0.000	0.000	0.000
245	A	243	ASN	0	0.012	-0.033	38.732	0.051	0.051	0.000	0.000	0.000	0.000
246	A	244	ASN	0	0.039	0.020	42.127	-0.325	-0.325	0.000	0.000	0.000	0.000
247	A	245	PRO	0	-0.018	0.003	43.950	0.103	0.103	0.000	0.000	0.000	0.000
248	A	246	SER	0	0.027	0.017	44.160	0.034	0.034	0.000	0.000	0.000	0.000
249	A	247	PHE	0	0.013	0.004	46.599	-0.105	-0.105	0.000	0.000	0.000	0.000
250	A	248	GLY	0	0.051	0.015	45.527	-0.046	-0.046	0.000	0.000	0.000	0.000
251	A	249	TYR	0	0.012	-0.030	39.754	0.096	0.096	0.000	0.000	0.000	0.000
252	A	250	GLY	0	-0.001	-0.030	40.050	-0.196	-0.196	0.000	0.000	0.000	0.000
253	A	251	GLY	0	0.011	0.004	37.499	0.208	0.208	0.000	0.000	0.000	0.000
254	A	252	TYR	0	-0.009	-0.020	34.444	-0.159	-0.159	0.000	0.000	0.000	0.000
255	A	253	CYS	0	0.006	0.015	32.041	0.150	0.150	0.000	0.000	0.000	0.000
256	A	254	LEU	0	0.073	0.041	33.829	-0.091	-0.091	0.000	0.000	0.000	0.000
257	A	255	PRO	0	-0.067	-0.009	36.140	-0.118	-0.118	0.000	0.000	0.000	0.000
258	A	256	LYS	1	0.838	0.911	35.303	-8.952	-8.952	0.000	0.000	0.000	0.000
259	A	257	ASP	-1	-0.759	-0.875	32.136	9.762	9.762	0.000	0.000	0.000	0.000
260	A	258	THR	0	-0.015	-0.026	34.735	-0.067	-0.067	0.000	0.000	0.000	0.000
261	A	259	LYS	1	0.840	0.918	37.759	-7.760	-7.760	0.000	0.000	0.000	0.000
262	A	260	GLN	0	0.046	0.033	31.990	0.161	0.161	0.000	0.000	0.000	0.000
263	A	261	LEU	0	-0.031	-0.013	33.596	0.046	0.046	0.000	0.000	0.000	0.000
264	A	262	LEU	0	0.004	-0.013	36.220	-0.070	-0.070	0.000	0.000	0.000	0.000
265	A	263	ALA	0	-0.003	0.006	38.339	-0.126	-0.126	0.000	0.000	0.000	0.000
266	A	264	ASN	0	-0.008	-0.010	33.519	-0.097	-0.097	0.000	0.000	0.000	0.000
267	A	265	TYR	0	-0.053	-0.037	36.223	0.149	0.149	0.000	0.000	0.000	0.000
268	A	266	GLU	-1	-0.956	-0.955	39.880	7.328	7.328	0.000	0.000	0.000	0.000
269	A	267	SER	0	-0.022	-0.010	40.875	-0.215	-0.215	0.000	0.000	0.000	0.000
270	A	268	VAL	0	-0.031	-0.013	38.464	0.019	0.019	0.000	0.000	0.000	0.000
271	A	269	PRO	0	0.012	0.004	41.952	-0.051	-0.051	0.000	0.000	0.000	0.000
272	A	270	ASN	0	-0.029	-0.029	42.559	0.104	0.104	0.000	0.000	0.000	0.000
273	A	271	ASN	0	0.018	0.011	44.631	-0.218	-0.218	0.000	0.000	0.000	0.000
274	A	272	ILE	0	0.030	0.007	41.516	-0.024	-0.024	0.000	0.000	0.000	0.000
275	A	273	ILE	0	0.021	0.018	38.249	0.000	0.000	0.000	0.000	0.000	0.000
276	A	274	ALA	0	0.041	0.029	41.577	0.034	0.034	0.000	0.000	0.000	0.000
277	A	275	ALA	0	0.051	0.021	44.743	-0.031	-0.031	0.000	0.000	0.000	0.000
278	A	276	ILE	0	0.014	0.015	39.546	-0.066	-0.066	0.000	0.000	0.000	0.000
279	A	277	VAL	0	-0.036	0.002	42.103	0.045	0.045	0.000	0.000	0.000	0.000
280	A	278	ASP	-1	-0.881	-0.949	44.372	6.492	6.492	0.000	0.000	0.000	0.000
281	A	279	ALA	0	0.045	0.043	46.098	-0.141	-0.141	0.000	0.000	0.000	0.000
282	A	280	ASN	0	-0.092	-0.031	43.083	-0.196	-0.196	0.000	0.000	0.000	0.000
283	A	281	ARG	1	0.924	0.963	46.522	-6.387	-6.387	0.000	0.000	0.000	0.000
284	A	282	THR	0	0.053	0.015	49.499	-0.134	-0.134	0.000	0.000	0.000	0.000
285	A	283	ARG	1	0.747	0.871	48.253	-6.401	-6.401	0.000	0.000	0.000	0.000
286	A	284	LYS	1	0.814	0.908	44.652	-7.015	-7.015	0.000	0.000	0.000	0.000
287	A	285	ASP	-1	-0.825	-0.900	51.306	5.872	5.872	0.000	0.000	0.000	0.000
288	A	286	PHE	0	0.020	0.014	54.009	-0.092	-0.092	0.000	0.000	0.000	0.000
289	A	287	ILE	0	0.007	0.005	51.239	-0.079	-0.079	0.000	0.000	0.000	0.000
290	A	288	ALA	0	-0.008	-0.003	54.600	-0.079	-0.079	0.000	0.000	0.000	0.000
291	A	289	ASP	-1	-0.803	-0.903	56.471	5.231	5.231	0.000	0.000	0.000	0.000
292	A	290	SER	0	-0.052	-0.029	57.530	-0.149	-0.149	0.000	0.000	0.000	0.000
293	A	291	ILE	0	-0.020	-0.017	55.001	-0.083	-0.083	0.000	0.000	0.000	0.000
294	A	292	LEU	0	-0.032	-0.022	59.517	-0.099	-0.099	0.000	0.000	0.000	0.000
295	A	293	ALA	0	-0.013	0.009	62.270	-0.116	-0.116	0.000	0.000	0.000	0.000
296	A	294	ARG	1	0.862	0.919	60.064	-5.263	-5.263	0.000	0.000	0.000	0.000
297	A	295	LYS	1	0.842	0.932	64.914	-4.754	-4.754	0.000	0.000	0.000	0.000
298	A	296	PRO	0	0.010	0.028	61.753	-0.076	-0.076	0.000	0.000	0.000	0.000
299	A	297	LYS	1	0.814	0.859	64.816	-4.674	-4.674	0.000	0.000	0.000	0.000
300	A	298	VAL	0	0.002	0.002	61.352	0.003	0.003	0.000	0.000	0.000	0.000
301	A	299	VAL	0	-0.026	-0.003	56.992	-0.001	-0.001	0.000	0.000	0.000	0.000
302	A	300	GLY	0	0.031	0.004	57.486	0.027	0.027	0.000	0.000	0.000	0.000
303	A	301	VAL	0	-0.025	-0.032	50.979	0.030	0.030	0.000	0.000	0.000	0.000
304	A	302	TYR	0	-0.058	-0.068	49.784	0.034	0.034	0.000	0.000	0.000	0.000
305	A	303	ARG	1	0.816	0.879	46.514	-6.470	-6.470	0.000	0.000	0.000	0.000
306	A	304	LEU	0	-0.056	-0.023	43.600	0.045	0.045	0.000	0.000	0.000	0.000
307	A	316	SER	0	0.016	0.003	42.194	0.019	0.019	0.000	0.000	0.000	0.000
308	A	317	SER	0	-0.044	-0.044	44.189	-0.175	-0.175	0.000	0.000	0.000	0.000
309	A	318	ILE	0	0.074	0.040	45.924	-0.125	-0.125	0.000	0.000	0.000	0.000
310	A	319	GLN	0	0.026	0.014	46.614	-0.025	-0.025	0.000	0.000	0.000	0.000
311	A	320	GLY	0	-0.034	-0.016	48.167	-0.107	-0.107	0.000	0.000	0.000	0.000
312	A	321	ILE	0	0.001	0.019	49.645	-0.108	-0.108	0.000	0.000	0.000	0.000
313	A	322	MET	0	0.024	0.026	51.404	-0.083	-0.083	0.000	0.000	0.000	0.000
314	A	323	LYS	1	0.948	0.974	52.122	-6.085	-6.085	0.000	0.000	0.000	0.000
315	A	324	ARG	1	0.775	0.860	50.518	-6.193	-6.193	0.000	0.000	0.000	0.000
316	A	325	ILE	0	0.015	0.010	56.330	-0.099	-0.099	0.000	0.000	0.000	0.000
317	A	326	LYS	1	0.854	0.916	56.309	-5.705	-5.705	0.000	0.000	0.000	0.000
318	A	327	ALA	0	-0.061	-0.021	58.151	-0.078	-0.078	0.000	0.000	0.000	0.000
319	A	328	LYS	1	0.799	0.893	60.036	-5.347	-5.347	0.000	0.000	0.000	0.000
320	A	329	GLY	0	-0.001	0.005	62.650	-0.092	-0.092	0.000	0.000	0.000	0.000
321	A	330	ILE	0	-0.022	0.002	61.980	-0.044	-0.044	0.000	0.000	0.000	0.000
322	A	331	PRO	0	0.002	0.003	61.428	0.108	0.108	0.000	0.000	0.000	0.000
323	A	332	VAL	0	-0.011	-0.016	55.607	0.019	0.019	0.000	0.000	0.000	0.000
324	A	333	ILE	0	-0.028	0.019	57.583	0.019	0.019	0.000	0.000	0.000	0.000
325	A	334	ILE	0	0.001	-0.007	51.311	0.067	0.067	0.000	0.000	0.000	0.000
326	A	335	TYR	0	-0.029	-0.013	52.143	-0.053	-0.053	0.000	0.000	0.000	0.000
327	A	336	GLU	-1	-0.721	-0.855	46.968	6.810	6.810	0.000	0.000	0.000	0.000
328	A	337	PRO	0	0.024	0.015	48.809	0.031	0.031	0.000	0.000	0.000	0.000
329	A	338	VAL	0	0.003	0.011	43.049	0.022	0.022	0.000	0.000	0.000	0.000
330	A	339	MET	0	-0.066	-0.020	46.362	0.043	0.043	0.000	0.000	0.000	0.000
331	A	340	GLN	0	-0.019	-0.018	47.344	-0.226	-0.226	0.000	0.000	0.000	0.000
332	A	341	GLU	-1	-0.949	-0.955	49.161	6.252	6.252	0.000	0.000	0.000	0.000
333	A	342	ASP	-1	-0.894	-0.958	52.040	5.599	5.599	0.000	0.000	0.000	0.000
334	A	343	GLU	-1	-0.886	-0.935	54.476	5.512	5.512	0.000	0.000	0.000	0.000
335	A	344	PHE	0	0.063	0.017	46.967	0.135	0.135	0.000	0.000	0.000	0.000
336	A	345	PHE	0	-0.042	-0.033	47.638	-0.059	-0.059	0.000	0.000	0.000	0.000
337	A	346	ASN	0	-0.036	-0.020	53.137	-0.060	-0.060	0.000	0.000	0.000	0.000
338	A	347	SER	0	-0.015	-0.016	55.185	-0.111	-0.111	0.000	0.000	0.000	0.000
339	A	348	ARG	1	0.826	0.881	55.642	-5.043	-5.043	0.000	0.000	0.000	0.000
340	A	349	VAL	0	-0.011	-0.003	52.221	0.016	0.016	0.000	0.000	0.000	0.000
341	A	350	VAL	0	-0.038	-0.015	55.175	-0.060	-0.060	0.000	0.000	0.000	0.000
342	A	351	ARG	1	0.922	0.937	53.875	-5.741	-5.741	0.000	0.000	0.000	0.000
343	A	352	ASP	-1	-0.799	-0.874	55.621	5.287	5.287	0.000	0.000	0.000	0.000
344	A	353	LEU	0	0.032	0.011	54.950	-0.048	-0.048	0.000	0.000	0.000	0.000
345	A	354	ASN	0	-0.054	-0.040	57.598	-0.045	-0.045	0.000	0.000	0.000	0.000
346	A	355	ALA	0	0.028	0.004	61.361	-0.064	-0.064	0.000	0.000	0.000	0.000
347	A	356	PHE	0	-0.013	-0.002	55.429	-0.039	-0.039	0.000	0.000	0.000	0.000
348	A	357	LYS	1	0.808	0.894	58.001	-5.377	-5.377	0.000	0.000	0.000	0.000
349	A	358	GLN	0	-0.051	-0.014	61.120	-0.087	-0.087	0.000	0.000	0.000	0.000
350	A	359	GLU	-1	-0.776	-0.852	62.698	5.005	5.005	0.000	0.000	0.000	0.000
351	A	360	ALA	0	0.001	0.001	59.835	-0.019	-0.019	0.000	0.000	0.000	0.000
352	A	361	ASP	-1	-0.795	-0.860	61.773	4.766	4.766	0.000	0.000	0.000	0.000
353	A	362	VAL	0	0.001	0.000	58.816	-0.022	-0.022	0.000	0.000	0.000	0.000
354	A	363	ILE	0	-0.021	0.006	55.501	0.057	0.057	0.000	0.000	0.000	0.000
355	A	364	ILE	0	-0.003	-0.009	53.214	0.023	0.023	0.000	0.000	0.000	0.000
356	A	365	SER	0	0.046	0.000	49.939	0.093	0.093	0.000	0.000	0.000	0.000
357	A	366	ASN	0	-0.012	-0.006	45.420	-0.062	-0.062	0.000	0.000	0.000	0.000
358	A	367	ARG	1	0.891	0.951	44.485	-6.598	-6.598	0.000	0.000	0.000	0.000
359	A	368	MET	0	0.026	0.050	47.932	-0.095	-0.095	0.000	0.000	0.000	0.000
360	A	369	ALA	0	0.010	-0.008	49.510	0.141	0.141	0.000	0.000	0.000	0.000
361	A	370	GLU	-1	-0.825	-0.915	51.349	5.586	5.586	0.000	0.000	0.000	0.000
362	A	371	GLU	-1	-0.835	-0.882	51.425	5.967	5.967	0.000	0.000	0.000	0.000
363	A	372	LEU	0	-0.040	-0.040	53.463	-0.098	-0.098	0.000	0.000	0.000	0.000
364	A	373	ALA	0	0.038	0.032	56.345	-0.072	-0.072	0.000	0.000	0.000	0.000
365	A	374	ASP	-1	-0.852	-0.917	57.902	5.044	5.044	0.000	0.000	0.000	0.000
366	A	375	VAL	0	-0.037	-0.016	59.040	-0.083	-0.083	0.000	0.000	0.000	0.000
367	A	376	ALA	0	0.026	0.016	58.875	0.004	0.004	0.000	0.000	0.000	0.000
368	A	377	ASP	-1	-0.883	-0.928	59.867	4.978	4.978	0.000	0.000	0.000	0.000
369	A	378	LYS	1	0.789	0.895	61.647	-5.010	-5.010	0.000	0.000	0.000	0.000
370	A	379	VAL	0	-0.008	0.003	55.123	0.063	0.063	0.000	0.000	0.000	0.000
371	A	380	TYR	0	-0.084	-0.078	54.341	-0.019	-0.019	0.000	0.000	0.000	0.000
372	A	381	THR	0	-0.016	-0.046	50.410	0.119	0.119	0.000	0.000	0.000	0.000
373	A	382	ARG	1	0.795	0.858	50.343	-5.929	-5.929	0.000	0.000	0.000	0.000
374	A	383	ASP	-1	-0.750	-0.858	46.365	6.788	6.788	0.000	0.000	0.000	0.000
375	A	384	LEU	0	-0.041	-0.014	47.162	-0.141	-0.141	0.000	0.000	0.000	0.000
376	A	385	PHE	0	-0.018	-0.020	43.108	-0.037	-0.037	0.000	0.000	0.000	0.000
377	A	386	GLY	0	0.025	0.011	42.998	0.146	0.146	0.000	0.000	0.000	0.000
378	A	387	ASN	0	-0.082	-0.048	43.610	0.085	0.085	0.000	0.000	0.000	0.000
379	A	388	ASP	-1	-0.890	-0.941	42.100	7.255	7.255	0.000	0.000	0.000	0.000
380	A	389	LEU	0	-0.022	-0.027	39.341	0.155	0.155	0.000	0.000	0.000	0.000
381	A	390	GLU	-1	-0.929	-0.947	36.890	8.239	8.239	0.000	0.000	0.000	0.000
382	A	391	HIS	0	-0.049	-0.008	36.857	0.325	0.325	0.000	0.000	0.000	0.000
383	A	392	HIS	0	0.002	0.013	31.591	0.216	0.216	0.000	0.000	0.000	0.000
384	A	393	HIS	0	-0.002	-0.020	36.014	-0.133	-0.133	0.000	0.000	0.000	0.000
385	A	394	HIS	0	0.026	0.028	36.478	-0.062	-0.062	0.000	0.000	0.000	0.000
386	A	395	HIS	0	0.014	0.008	34.213	-0.071	-0.071	0.000	0.000	0.000	0.000
387	A	396	HIS	0	0.025	0.031	37.175	-0.056	-0.056	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:998:GLU)