FMO DATABASE

FMODB ID: N96YQ

Calculation Name: 3P14-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3P14

Chain ID: A

ChEMBL ID:

UniProt ID: Q9KCL9

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	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	402
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-7491829.070487
FMO2-HF: Nuclear repulsion	7330151.090537
FMO2-HF: Total energy	-161677.97995
FMO2-MP2: Total energy	-162156.484589

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:4:LYS)

Summations of interaction energy for fragment #1(A:4:LYS)

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.
-318.377	-318.518	38.38	-19.583	-18.654	-0.21

Interaction energy analysis for fragmet #1(A:4:LYS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.854 / q_NPA : 0.912

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	6	GLN	0	0.022	-0.004	3.026	-3.004	0.086	0.211	-1.551	-1.750	0.011
4	A	7	PHE	0	0.009	0.014	2.408	-0.106	2.202	1.393	-1.151	-2.550	-0.008
5	A	8	GLU	-1	-0.795	-0.890	1.741	-118.838	-122.802	15.378	-6.132	-5.282	-0.076
6	A	9	ARG	1	0.891	0.951	4.842	35.695	35.834	-0.001	-0.012	-0.126	0.000
7	A	10	ALA	0	0.059	0.037	7.440	2.620	2.620	0.000	0.000	0.000	0.000
8	A	11	LYS	1	0.817	0.901	3.709	63.397	63.525	-0.001	-0.011	-0.116	0.000
9	A	12	ILE	0	-0.014	0.000	8.325	3.217	3.217	0.000	0.000	0.000	0.000
10	A	13	GLU	-1	-0.952	-0.979	11.022	-21.089	-21.089	0.000	0.000	0.000	0.000
11	A	14	TYR	0	0.059	0.010	10.776	1.433	1.433	0.000	0.000	0.000	0.000
12	A	15	GLY	0	0.049	0.029	12.063	1.544	1.544	0.000	0.000	0.000	0.000
13	A	16	GLN	0	-0.087	-0.053	13.339	2.319	2.319	0.000	0.000	0.000	0.000
14	A	17	TRP	0	-0.033	-0.006	16.445	1.885	1.885	0.000	0.000	0.000	0.000
15	A	18	GLY	0	0.002	0.000	17.010	0.963	0.963	0.000	0.000	0.000	0.000
16	A	19	ILE	0	-0.050	-0.026	13.206	0.917	0.917	0.000	0.000	0.000	0.000
17	A	20	ASP	-1	-0.780	-0.892	10.640	-29.104	-29.104	0.000	0.000	0.000	0.000
18	A	21	VAL	0	0.024	-0.004	7.171	0.461	0.461	0.000	0.000	0.000	0.000
19	A	22	GLU	-1	-0.797	-0.879	5.280	-54.692	-54.692	0.000	0.000	0.000	0.000
20	A	23	GLU	-1	-0.948	-0.967	9.281	-17.590	-17.590	0.000	0.000	0.000	0.000
21	A	24	ALA	0	0.001	0.010	12.164	1.035	1.035	0.000	0.000	0.000	0.000
22	A	25	LEU	0	-0.029	-0.026	7.255	0.724	0.724	0.000	0.000	0.000	0.000
23	A	26	GLU	-1	-0.820	-0.893	11.416	-22.188	-22.188	0.000	0.000	0.000	0.000
24	A	27	ARG	1	0.813	0.881	13.443	16.760	16.760	0.000	0.000	0.000	0.000
25	A	28	LEU	0	-0.031	-0.022	13.165	1.189	1.189	0.000	0.000	0.000	0.000
26	A	29	LYS	1	0.791	0.877	13.038	22.447	22.447	0.000	0.000	0.000	0.000
27	A	30	GLN	0	-0.066	-0.019	15.349	0.498	0.498	0.000	0.000	0.000	0.000
28	A	31	VAL	0	0.007	0.011	18.814	0.942	0.942	0.000	0.000	0.000	0.000
29	A	32	PRO	0	-0.027	0.007	20.696	-0.323	-0.323	0.000	0.000	0.000	0.000
30	A	33	ILE	0	-0.021	-0.020	22.119	0.335	0.335	0.000	0.000	0.000	0.000
31	A	34	SER	0	-0.042	-0.058	24.841	-0.003	-0.003	0.000	0.000	0.000	0.000
32	A	35	ILE	0	-0.022	-0.022	24.181	0.116	0.116	0.000	0.000	0.000	0.000
33	A	36	HIS	0	0.028	0.029	28.801	0.012	0.012	0.000	0.000	0.000	0.000
34	A	37	CYS	0	-0.019	-0.005	32.088	-0.052	-0.052	0.000	0.000	0.000	0.000
35	A	38	TRP	0	-0.022	-0.023	33.680	-0.001	-0.001	0.000	0.000	0.000	0.000
36	A	39	GLN	0	0.002	0.003	30.710	0.127	0.127	0.000	0.000	0.000	0.000
37	A	40	GLY	0	-0.004	-0.010	32.942	-0.012	-0.012	0.000	0.000	0.000	0.000
38	A	41	ASP	-1	-0.770	-0.881	33.739	-8.306	-8.306	0.000	0.000	0.000	0.000
39	A	42	ASP	-1	-0.816	-0.878	36.828	-8.079	-8.079	0.000	0.000	0.000	0.000
40	A	43	VAL	0	-0.034	-0.016	38.405	0.207	0.207	0.000	0.000	0.000	0.000
41	A	44	GLY	0	-0.008	0.016	40.283	0.208	0.208	0.000	0.000	0.000	0.000
42	A	45	GLY	0	-0.024	-0.014	41.262	0.166	0.166	0.000	0.000	0.000	0.000
43	A	46	PHE	0	-0.025	-0.035	38.566	-0.012	-0.012	0.000	0.000	0.000	0.000
44	A	47	GLU	-1	-0.787	-0.842	44.437	-6.522	-6.522	0.000	0.000	0.000	0.000
45	A	48	LEU	0	-0.065	-0.032	47.635	0.171	0.171	0.000	0.000	0.000	0.000
46	A	61	GLY	0	-0.023	-0.015	42.501	0.109	0.109	0.000	0.000	0.000	0.000
47	A	62	ASP	-1	-0.939	-0.978	38.308	-7.801	-7.801	0.000	0.000	0.000	0.000
48	A	63	TYR	0	-0.088	-0.058	30.563	0.009	0.009	0.000	0.000	0.000	0.000
49	A	64	PRO	0	0.004	0.002	35.069	0.066	0.066	0.000	0.000	0.000	0.000
50	A	65	GLY	0	0.037	0.012	35.023	-0.219	-0.219	0.000	0.000	0.000	0.000
51	A	66	LYS	1	0.807	0.909	34.681	7.600	7.600	0.000	0.000	0.000	0.000
52	A	67	ALA	0	-0.001	0.013	35.018	0.161	0.161	0.000	0.000	0.000	0.000
53	A	68	THR	0	-0.020	-0.024	36.770	0.192	0.192	0.000	0.000	0.000	0.000
54	A	69	THR	0	-0.048	-0.027	39.197	0.160	0.160	0.000	0.000	0.000	0.000
55	A	70	PRO	0	0.065	0.027	37.956	-0.229	-0.229	0.000	0.000	0.000	0.000
56	A	71	GLU	-1	-0.829	-0.906	36.244	-8.370	-8.370	0.000	0.000	0.000	0.000
57	A	72	GLU	-1	-0.800	-0.877	34.648	-8.754	-8.754	0.000	0.000	0.000	0.000
58	A	73	LEU	0	0.011	0.012	33.520	-0.312	-0.312	0.000	0.000	0.000	0.000
59	A	74	ARG	1	0.753	0.856	32.070	8.409	8.409	0.000	0.000	0.000	0.000
60	A	75	MET	0	0.035	0.026	30.141	-0.394	-0.394	0.000	0.000	0.000	0.000
61	A	76	ASP	-1	-0.757	-0.841	28.836	-10.230	-10.230	0.000	0.000	0.000	0.000
62	A	77	LEU	0	-0.006	0.000	27.943	-0.447	-0.447	0.000	0.000	0.000	0.000
63	A	78	GLU	-1	-0.849	-0.919	26.093	-11.352	-11.352	0.000	0.000	0.000	0.000
64	A	79	LYS	1	0.821	0.913	22.158	12.838	12.838	0.000	0.000	0.000	0.000
65	A	80	ALA	0	0.033	0.021	23.176	-0.642	-0.642	0.000	0.000	0.000	0.000
66	A	81	LEU	0	0.024	-0.007	22.010	-0.754	-0.754	0.000	0.000	0.000	0.000
67	A	82	SER	0	-0.089	-0.046	20.112	-0.814	-0.814	0.000	0.000	0.000	0.000
68	A	83	LEU	0	-0.023	-0.020	17.915	-0.844	-0.844	0.000	0.000	0.000	0.000
69	A	84	ILE	0	-0.034	-0.011	17.935	-0.545	-0.545	0.000	0.000	0.000	0.000
70	A	85	PRO	0	-0.012	0.020	13.827	0.130	0.130	0.000	0.000	0.000	0.000
71	A	86	GLY	0	0.055	0.014	15.714	0.375	0.375	0.000	0.000	0.000	0.000
72	A	87	LYS	1	0.834	0.919	17.007	14.519	14.519	0.000	0.000	0.000	0.000
73	A	88	HIS	0	0.033	0.014	18.850	0.755	0.755	0.000	0.000	0.000	0.000
74	A	89	ARG	1	0.790	0.852	23.460	10.987	10.987	0.000	0.000	0.000	0.000
75	A	90	VAL	0	-0.014	-0.001	27.313	-0.146	-0.146	0.000	0.000	0.000	0.000
76	A	91	ASN	0	0.043	0.030	30.221	0.506	0.506	0.000	0.000	0.000	0.000
77	A	92	LEU	0	0.014	-0.007	33.137	0.049	0.049	0.000	0.000	0.000	0.000
78	A	93	HIS	0	0.074	0.049	36.437	0.229	0.229	0.000	0.000	0.000	0.000
79	A	94	ALA	0	0.033	0.018	40.058	0.014	0.014	0.000	0.000	0.000	0.000
80	A	95	ILE	0	0.003	0.006	42.309	0.067	0.067	0.000	0.000	0.000	0.000
81	A	96	TYR	0	-0.030	-0.048	38.578	0.031	0.031	0.000	0.000	0.000	0.000
82	A	97	ALA	0	-0.005	0.011	40.748	-0.127	-0.127	0.000	0.000	0.000	0.000
83	A	98	GLU	-1	-0.780	-0.869	39.615	-8.076	-8.076	0.000	0.000	0.000	0.000
84	A	99	THR	0	-0.027	-0.029	44.060	0.011	0.011	0.000	0.000	0.000	0.000
85	A	100	ASP	-1	-0.860	-0.924	46.769	-6.422	-6.422	0.000	0.000	0.000	0.000
86	A	101	GLY	0	0.020	0.020	48.300	0.141	0.141	0.000	0.000	0.000	0.000
87	A	102	LYS	1	0.769	0.875	50.445	6.416	6.416	0.000	0.000	0.000	0.000
88	A	103	VAL	0	0.021	0.013	51.600	-0.111	-0.111	0.000	0.000	0.000	0.000
89	A	104	VAL	0	-0.036	-0.020	49.795	0.072	0.072	0.000	0.000	0.000	0.000
90	A	105	GLU	-1	-0.729	-0.849	51.978	-6.007	-6.007	0.000	0.000	0.000	0.000
91	A	106	ARG	1	0.751	0.815	48.444	6.638	6.638	0.000	0.000	0.000	0.000
92	A	107	ASP	-1	-0.848	-0.914	50.075	-6.027	-6.027	0.000	0.000	0.000	0.000
93	A	108	GLN	0	-0.128	-0.066	52.469	0.009	0.009	0.000	0.000	0.000	0.000
94	A	109	LEU	0	-0.019	0.001	45.303	-0.041	-0.041	0.000	0.000	0.000	0.000
95	A	110	GLU	-1	-0.805	-0.920	47.338	-6.393	-6.393	0.000	0.000	0.000	0.000
96	A	111	PRO	0	0.031	0.003	43.321	-0.109	-0.109	0.000	0.000	0.000	0.000
97	A	112	ARG	1	0.861	0.922	43.124	6.233	6.233	0.000	0.000	0.000	0.000
98	A	113	HIS	0	-0.015	0.013	44.666	-0.092	-0.092	0.000	0.000	0.000	0.000
99	A	114	PHE	0	0.061	0.024	39.221	-0.085	-0.085	0.000	0.000	0.000	0.000
100	A	115	GLU	-1	-0.837	-0.872	39.048	-8.005	-8.005	0.000	0.000	0.000	0.000
101	A	116	LYS	1	0.824	0.892	38.430	7.646	7.646	0.000	0.000	0.000	0.000
102	A	117	TRP	0	0.034	0.005	33.252	-0.384	-0.384	0.000	0.000	0.000	0.000
103	A	118	VAL	0	0.033	0.026	34.312	-0.344	-0.344	0.000	0.000	0.000	0.000
104	A	119	ARG	1	0.810	0.882	34.044	7.756	7.756	0.000	0.000	0.000	0.000
105	A	120	TRP	0	-0.114	-0.077	29.644	-0.177	-0.177	0.000	0.000	0.000	0.000
106	A	121	ALA	0	0.031	0.016	30.054	-0.353	-0.353	0.000	0.000	0.000	0.000
107	A	122	LYS	1	0.828	0.898	29.152	8.941	8.941	0.000	0.000	0.000	0.000
108	A	123	ARG	1	0.849	0.929	29.252	9.792	9.792	0.000	0.000	0.000	0.000
109	A	124	HIS	0	-0.014	0.007	26.166	-0.230	-0.230	0.000	0.000	0.000	0.000
110	A	125	GLY	0	0.005	0.017	24.917	-0.674	-0.674	0.000	0.000	0.000	0.000
111	A	126	LEU	0	-0.047	-0.022	24.555	-0.553	-0.553	0.000	0.000	0.000	0.000
112	A	127	GLY	0	0.061	0.027	27.130	0.389	0.389	0.000	0.000	0.000	0.000
113	A	128	LEU	0	-0.040	-0.025	29.438	-0.115	-0.115	0.000	0.000	0.000	0.000
114	A	129	ASP	-1	-0.724	-0.808	31.222	-10.241	-10.241	0.000	0.000	0.000	0.000
115	A	130	PHE	0	0.000	-0.006	34.356	0.083	0.083	0.000	0.000	0.000	0.000
116	A	131	ASN	0	0.010	0.001	36.804	0.037	0.037	0.000	0.000	0.000	0.000
117	A	132	PRO	0	0.025	0.025	40.638	0.052	0.052	0.000	0.000	0.000	0.000
118	A	133	THR	0	-0.033	-0.031	43.291	-0.071	-0.071	0.000	0.000	0.000	0.000
119	A	134	LEU	0	-0.042	-0.010	45.392	0.195	0.195	0.000	0.000	0.000	0.000
120	A	135	PHE	0	0.047	0.015	42.303	0.169	0.169	0.000	0.000	0.000	0.000
121	A	136	SER	0	0.027	0.011	46.740	0.000	0.000	0.000	0.000	0.000	0.000
122	A	137	HIS	0	0.053	0.018	49.382	0.017	0.017	0.000	0.000	0.000	0.000
123	A	138	GLU	-1	-0.818	-0.889	52.414	-5.432	-5.432	0.000	0.000	0.000	0.000
124	A	139	LYS	1	0.819	0.900	55.511	5.774	5.774	0.000	0.000	0.000	0.000
125	A	140	ALA	0	0.040	0.033	52.020	-0.011	-0.011	0.000	0.000	0.000	0.000
126	A	141	LYS	1	0.781	0.888	53.896	5.364	5.364	0.000	0.000	0.000	0.000
127	A	142	ASP	-1	-0.897	-0.934	55.906	-5.465	-5.465	0.000	0.000	0.000	0.000
128	A	143	GLY	0	-0.012	0.002	53.617	0.037	0.037	0.000	0.000	0.000	0.000
129	A	144	LEU	0	-0.082	-0.041	53.780	-0.050	-0.050	0.000	0.000	0.000	0.000
130	A	145	THR	0	0.015	-0.009	50.762	0.087	0.087	0.000	0.000	0.000	0.000
131	A	146	LEU	0	0.006	-0.004	49.342	0.099	0.099	0.000	0.000	0.000	0.000
132	A	147	ALA	0	-0.025	-0.013	53.410	0.080	0.080	0.000	0.000	0.000	0.000
133	A	148	HIS	0	0.003	0.005	55.803	0.158	0.158	0.000	0.000	0.000	0.000
134	A	149	PRO	0	0.018	0.004	58.215	0.033	0.033	0.000	0.000	0.000	0.000
135	A	150	ASP	-1	-0.814	-0.913	61.744	-5.122	-5.122	0.000	0.000	0.000	0.000
136	A	151	GLN	0	-0.029	-0.020	60.772	-0.064	-0.064	0.000	0.000	0.000	0.000
137	A	152	ALA	0	-0.007	-0.002	60.653	-0.073	-0.073	0.000	0.000	0.000	0.000
138	A	153	ILE	0	-0.033	-0.011	56.925	-0.089	-0.089	0.000	0.000	0.000	0.000
139	A	154	ARG	1	0.854	0.928	56.297	5.350	5.350	0.000	0.000	0.000	0.000
140	A	155	GLN	0	-0.073	-0.042	55.777	-0.045	-0.045	0.000	0.000	0.000	0.000
141	A	156	PHE	0	0.036	0.018	53.465	-0.081	-0.081	0.000	0.000	0.000	0.000
142	A	157	TRP	0	0.017	-0.016	49.887	-0.184	-0.184	0.000	0.000	0.000	0.000
143	A	158	ILE	0	0.005	0.012	51.254	-0.169	-0.169	0.000	0.000	0.000	0.000
144	A	159	ASP	-1	-0.818	-0.901	51.564	-5.975	-5.975	0.000	0.000	0.000	0.000
145	A	160	HIS	0	-0.014	-0.003	46.472	-0.207	-0.207	0.000	0.000	0.000	0.000
146	A	161	CYS	0	-0.044	-0.015	47.199	-0.215	-0.215	0.000	0.000	0.000	0.000
147	A	162	ILE	0	-0.007	-0.002	46.978	-0.161	-0.161	0.000	0.000	0.000	0.000
148	A	163	ALA	0	-0.036	-0.018	48.043	-0.087	-0.087	0.000	0.000	0.000	0.000
149	A	164	SER	0	-0.006	-0.029	43.766	-0.166	-0.166	0.000	0.000	0.000	0.000
150	A	165	ARG	1	0.778	0.863	43.054	6.861	6.861	0.000	0.000	0.000	0.000
151	A	166	LYS	1	0.954	0.990	43.210	6.330	6.330	0.000	0.000	0.000	0.000
152	A	167	ILE	0	-0.042	-0.011	40.691	-0.074	-0.074	0.000	0.000	0.000	0.000
153	A	168	GLY	0	0.072	0.024	39.015	-0.187	-0.187	0.000	0.000	0.000	0.000
154	A	169	GLU	-1	-0.860	-0.932	38.793	-7.442	-7.442	0.000	0.000	0.000	0.000
155	A	170	TYR	0	-0.012	-0.019	39.949	-0.102	-0.102	0.000	0.000	0.000	0.000
156	A	171	PHE	0	0.027	-0.009	35.650	-0.130	-0.130	0.000	0.000	0.000	0.000
157	A	172	GLY	0	0.022	0.024	35.212	-0.252	-0.252	0.000	0.000	0.000	0.000
158	A	173	LYS	1	0.735	0.855	35.872	7.307	7.307	0.000	0.000	0.000	0.000
159	A	174	GLU	-1	-0.911	-0.940	36.013	-8.608	-8.608	0.000	0.000	0.000	0.000
160	A	175	LEU	0	-0.033	-0.020	31.330	-0.177	-0.177	0.000	0.000	0.000	0.000
161	A	176	GLU	-1	-0.929	-0.948	31.159	-10.044	-10.044	0.000	0.000	0.000	0.000
162	A	177	THR	0	-0.023	-0.010	29.163	-0.295	-0.295	0.000	0.000	0.000	0.000
163	A	178	PRO	0	-0.019	0.006	31.860	0.105	0.105	0.000	0.000	0.000	0.000
164	A	179	CYS	0	-0.049	0.035	33.275	-0.314	-0.314	0.000	0.000	0.000	0.000
165	A	180	LEU	0	-0.006	0.001	33.616	0.225	0.225	0.000	0.000	0.000	0.000
166	A	181	THR	0	-0.015	-0.037	35.901	-0.057	-0.057	0.000	0.000	0.000	0.000
167	A	182	ASN	0	-0.027	-0.022	37.817	0.232	0.232	0.000	0.000	0.000	0.000
168	A	183	ILE	0	0.008	-0.009	39.888	0.173	0.173	0.000	0.000	0.000	0.000
169	A	184	TRP	0	0.031	0.034	41.517	0.053	0.053	0.000	0.000	0.000	0.000
170	A	185	ILE	0	-0.044	-0.040	43.486	0.098	0.098	0.000	0.000	0.000	0.000
171	A	186	PRO	0	-0.001	0.004	47.000	-0.040	-0.040	0.000	0.000	0.000	0.000
172	A	187	ASP	-1	-0.761	-0.868	48.653	-6.129	-6.129	0.000	0.000	0.000	0.000
173	A	188	GLY	0	0.056	0.018	51.112	-0.091	-0.091	0.000	0.000	0.000	0.000
174	A	189	TYR	0	-0.049	-0.020	53.005	0.124	0.124	0.000	0.000	0.000	0.000
175	A	190	LYS	1	0.951	0.998	53.262	5.908	5.908	0.000	0.000	0.000	0.000
176	A	191	ASP	-1	-0.856	-0.904	55.159	-5.531	-5.531	0.000	0.000	0.000	0.000
177	A	192	THR	0	-0.042	-0.053	57.871	-0.046	-0.046	0.000	0.000	0.000	0.000
178	A	193	PRO	0	-0.025	0.017	57.436	0.109	0.109	0.000	0.000	0.000	0.000
179	A	194	SER	0	0.015	-0.009	60.511	-0.006	-0.006	0.000	0.000	0.000	0.000
180	A	195	ASP	-1	-0.806	-0.878	61.426	-5.304	-5.304	0.000	0.000	0.000	0.000
181	A	196	ARG	1	0.927	0.969	56.425	5.533	5.533	0.000	0.000	0.000	0.000
182	A	197	LEU	0	-0.013	0.005	56.631	-0.116	-0.116	0.000	0.000	0.000	0.000
183	A	198	THR	0	-0.044	-0.056	58.435	-0.047	-0.047	0.000	0.000	0.000	0.000
184	A	199	PRO	0	0.018	0.016	56.160	-0.015	-0.015	0.000	0.000	0.000	0.000
185	A	200	ARG	1	0.885	0.928	51.437	6.203	6.203	0.000	0.000	0.000	0.000
186	A	201	LYS	1	0.906	0.961	54.839	5.191	5.191	0.000	0.000	0.000	0.000
187	A	202	ARG	1	0.903	0.949	56.914	5.399	5.399	0.000	0.000	0.000	0.000
188	A	203	LEU	0	0.007	0.022	49.487	-0.026	-0.026	0.000	0.000	0.000	0.000
189	A	204	LYS	1	0.807	0.886	52.823	5.984	5.984	0.000	0.000	0.000	0.000
190	A	205	GLU	-1	-0.903	-0.969	53.878	-5.481	-5.481	0.000	0.000	0.000	0.000
191	A	206	SER	0	-0.011	-0.012	53.492	0.057	0.057	0.000	0.000	0.000	0.000
192	A	207	LEU	0	0.007	-0.001	47.803	-0.048	-0.048	0.000	0.000	0.000	0.000
193	A	208	ASP	-1	-0.765	-0.851	50.887	-6.162	-6.162	0.000	0.000	0.000	0.000
194	A	209	GLN	0	-0.066	-0.038	53.134	0.044	0.044	0.000	0.000	0.000	0.000
195	A	210	ILE	0	-0.037	-0.014	48.004	-0.026	-0.026	0.000	0.000	0.000	0.000
196	A	211	PHE	0	0.020	-0.021	45.033	-0.126	-0.126	0.000	0.000	0.000	0.000
197	A	212	ALA	0	-0.016	0.016	49.298	-0.035	-0.035	0.000	0.000	0.000	0.000
198	A	213	ALA	0	-0.052	-0.013	50.076	0.042	0.042	0.000	0.000	0.000	0.000
199	A	214	GLU	-1	-0.869	-0.934	47.924	-6.724	-6.724	0.000	0.000	0.000	0.000
200	A	215	ILE	0	-0.043	-0.029	42.866	0.040	0.040	0.000	0.000	0.000	0.000
201	A	216	ASN	0	-0.009	0.003	40.826	-0.147	-0.147	0.000	0.000	0.000	0.000
202	A	217	GLU	-1	-0.827	-0.912	38.706	-8.132	-8.132	0.000	0.000	0.000	0.000
203	A	218	ALA	0	-0.051	-0.025	36.437	-0.266	-0.266	0.000	0.000	0.000	0.000
204	A	219	TYR	0	-0.085	-0.049	36.213	-0.018	-0.018	0.000	0.000	0.000	0.000
205	A	220	ASN	0	0.045	0.011	37.657	-0.169	-0.169	0.000	0.000	0.000	0.000
206	A	221	LEU	0	0.016	0.019	34.768	0.119	0.119	0.000	0.000	0.000	0.000
207	A	222	ASP	-1	-0.764	-0.834	38.671	-7.519	-7.519	0.000	0.000	0.000	0.000
208	A	223	ALA	0	0.001	-0.003	38.431	-0.080	-0.080	0.000	0.000	0.000	0.000
209	A	224	VAL	0	-0.040	-0.021	40.500	0.185	0.185	0.000	0.000	0.000	0.000
210	A	225	GLU	-1	-0.802	-0.894	38.834	-8.414	-8.414	0.000	0.000	0.000	0.000
211	A	226	SER	0	-0.085	-0.029	41.068	0.194	0.194	0.000	0.000	0.000	0.000
212	A	227	LYS	1	0.880	0.935	40.743	7.695	7.695	0.000	0.000	0.000	0.000
213	A	228	LEU	0	-0.069	-0.020	43.408	0.205	0.205	0.000	0.000	0.000	0.000
214	A	229	PHE	0	-0.022	-0.024	43.945	0.183	0.183	0.000	0.000	0.000	0.000
215	A	230	GLY	0	0.084	0.037	45.114	-0.215	-0.215	0.000	0.000	0.000	0.000
216	A	231	ILE	0	-0.035	-0.006	45.889	0.176	0.176	0.000	0.000	0.000	0.000
217	A	232	GLY	0	0.005	0.003	48.532	-0.004	-0.004	0.000	0.000	0.000	0.000
218	A	233	SER	0	-0.078	-0.046	49.399	0.077	0.077	0.000	0.000	0.000	0.000
219	A	234	GLU	-1	-0.818	-0.937	49.567	-6.307	-6.307	0.000	0.000	0.000	0.000
220	A	235	SER	0	-0.022	-0.006	51.062	-0.029	-0.029	0.000	0.000	0.000	0.000
221	A	236	TYR	0	-0.090	-0.071	52.468	0.051	0.051	0.000	0.000	0.000	0.000
222	A	237	VAL	0	0.100	0.073	47.268	0.043	0.043	0.000	0.000	0.000	0.000
223	A	238	VAL	0	-0.048	-0.021	50.572	0.020	0.020	0.000	0.000	0.000	0.000
224	A	239	GLY	0	0.067	0.034	47.692	0.028	0.028	0.000	0.000	0.000	0.000
225	A	240	SER	0	-0.038	-0.045	46.302	-0.129	-0.129	0.000	0.000	0.000	0.000
226	A	241	HIS	0	0.087	0.028	40.905	-0.092	-0.092	0.000	0.000	0.000	0.000
227	A	242	GLU	-1	-0.850	-0.918	44.828	-6.876	-6.876	0.000	0.000	0.000	0.000
228	A	243	PHE	0	-0.049	-0.005	47.664	0.077	0.077	0.000	0.000	0.000	0.000
229	A	244	TYR	0	0.095	0.032	44.149	0.105	0.105	0.000	0.000	0.000	0.000
230	A	245	LEU	0	0.013	0.014	42.070	-0.060	-0.060	0.000	0.000	0.000	0.000
231	A	246	SER	0	-0.047	-0.040	44.577	0.018	0.018	0.000	0.000	0.000	0.000
232	A	247	TYR	0	-0.085	-0.069	46.963	0.032	0.032	0.000	0.000	0.000	0.000
233	A	248	ALA	0	0.032	0.019	42.654	0.060	0.060	0.000	0.000	0.000	0.000
234	A	249	LEU	0	0.036	0.017	43.965	0.018	0.018	0.000	0.000	0.000	0.000
235	A	250	LYS	1	0.862	0.926	45.526	6.356	6.356	0.000	0.000	0.000	0.000
236	A	251	ASN	0	-0.110	-0.061	47.607	0.260	0.260	0.000	0.000	0.000	0.000
237	A	252	ASP	-1	-0.886	-0.921	42.724	-7.593	-7.593	0.000	0.000	0.000	0.000
238	A	253	LYS	1	0.819	0.909	42.559	7.267	7.267	0.000	0.000	0.000	0.000
239	A	254	LEU	0	0.041	0.022	35.914	-0.022	-0.022	0.000	0.000	0.000	0.000
240	A	255	CYS	0	-0.032	-0.013	38.757	0.173	0.173	0.000	0.000	0.000	0.000
241	A	256	LEU	0	0.000	0.005	35.019	-0.258	-0.258	0.000	0.000	0.000	0.000
242	A	257	LEU	0	-0.035	-0.026	34.501	0.240	0.240	0.000	0.000	0.000	0.000
243	A	258	ASP	-1	-0.779	-0.911	34.472	-9.351	-9.351	0.000	0.000	0.000	0.000
244	A	259	THR	0	-0.028	-0.047	30.819	0.195	0.195	0.000	0.000	0.000	0.000
245	A	260	GLY	0	-0.017	-0.001	34.170	0.045	0.045	0.000	0.000	0.000	0.000
246	A	261	HIS	1	0.817	0.934	36.847	8.725	8.725	0.000	0.000	0.000	0.000
247	A	262	TYR	0	0.009	-0.008	37.310	0.178	0.178	0.000	0.000	0.000	0.000
248	A	263	HIS	1	0.846	0.893	40.880	7.328	7.328	0.000	0.000	0.000	0.000
249	A	264	PRO	0	0.047	0.011	40.931	-0.187	-0.187	0.000	0.000	0.000	0.000
250	A	265	THR	0	-0.091	-0.051	38.877	0.162	0.162	0.000	0.000	0.000	0.000
251	A	266	GLU	-1	-0.763	-0.827	39.007	-7.784	-7.784	0.000	0.000	0.000	0.000
252	A	267	THR	0	-0.032	-0.018	33.961	-0.010	-0.010	0.000	0.000	0.000	0.000
253	A	268	VAL	0	0.030	0.004	32.300	0.218	0.218	0.000	0.000	0.000	0.000
254	A	269	SER	0	0.002	-0.039	30.480	0.138	0.138	0.000	0.000	0.000	0.000
255	A	270	ASN	0	-0.074	-0.039	31.999	0.006	0.006	0.000	0.000	0.000	0.000
256	A	271	LYS	1	0.791	0.895	35.047	8.450	8.450	0.000	0.000	0.000	0.000
257	A	272	ILE	0	0.024	0.025	29.490	0.136	0.136	0.000	0.000	0.000	0.000
258	A	273	SER	0	0.007	-0.013	32.642	0.255	0.255	0.000	0.000	0.000	0.000
259	A	274	ALA	0	-0.033	-0.018	33.969	0.177	0.177	0.000	0.000	0.000	0.000
260	A	275	MET	0	-0.030	-0.016	36.648	0.256	0.256	0.000	0.000	0.000	0.000
261	A	276	LEU	0	0.024	0.010	30.871	0.116	0.116	0.000	0.000	0.000	0.000
262	A	277	LEU	0	-0.031	0.005	35.283	-0.046	-0.046	0.000	0.000	0.000	0.000
263	A	278	PHE	0	-0.079	-0.048	37.927	0.228	0.228	0.000	0.000	0.000	0.000
264	A	279	HIS	0	0.008	0.020	37.862	0.170	0.170	0.000	0.000	0.000	0.000
265	A	280	ASP	-1	-0.815	-0.895	35.603	-9.402	-9.402	0.000	0.000	0.000	0.000
266	A	281	LYS	1	0.854	0.924	32.324	9.190	9.190	0.000	0.000	0.000	0.000
267	A	282	LEU	0	-0.010	0.003	32.966	0.313	0.313	0.000	0.000	0.000	0.000
268	A	283	ALA	0	0.022	0.019	32.803	-0.311	-0.311	0.000	0.000	0.000	0.000
269	A	284	LEU	0	-0.014	-0.015	29.072	0.194	0.194	0.000	0.000	0.000	0.000
270	A	285	HIS	0	0.033	0.034	30.546	-0.471	-0.471	0.000	0.000	0.000	0.000
271	A	286	VAL	0	-0.035	-0.027	27.160	0.065	0.065	0.000	0.000	0.000	0.000
272	A	287	SER	0	0.056	0.016	30.294	-0.154	-0.154	0.000	0.000	0.000	0.000
273	A	288	ARG	1	0.881	0.947	29.032	10.113	10.113	0.000	0.000	0.000	0.000
274	A	289	PRO	0	0.055	0.054	32.540	0.176	0.176	0.000	0.000	0.000	0.000
275	A	290	VAL	0	-0.029	-0.023	34.502	-0.142	-0.142	0.000	0.000	0.000	0.000
276	A	291	ARG	1	0.877	0.924	37.106	7.962	7.962	0.000	0.000	0.000	0.000
277	A	292	TRP	0	-0.004	0.005	40.241	0.224	0.224	0.000	0.000	0.000	0.000
278	A	293	ASP	-1	-0.761	-0.881	39.064	-8.382	-8.382	0.000	0.000	0.000	0.000
279	A	294	SER	0	-0.049	-0.043	36.527	0.076	0.076	0.000	0.000	0.000	0.000
280	A	295	ASP	-1	-0.812	-0.885	35.314	-8.730	-8.730	0.000	0.000	0.000	0.000
281	A	296	HIS	0	0.022	0.021	32.080	-0.129	-0.129	0.000	0.000	0.000	0.000
282	A	297	VAL	0	0.000	0.000	26.646	-0.165	-0.165	0.000	0.000	0.000	0.000
283	A	298	VAL	0	0.021	0.036	25.512	-0.026	-0.026	0.000	0.000	0.000	0.000
284	A	299	THR	0	-0.022	-0.032	24.759	-0.285	-0.285	0.000	0.000	0.000	0.000
285	A	300	PHE	0	0.008	0.002	18.932	-0.097	-0.097	0.000	0.000	0.000	0.000
286	A	301	ASP	-1	-0.844	-0.896	22.888	-11.455	-11.455	0.000	0.000	0.000	0.000
287	A	302	ASP	-1	-0.798	-0.910	25.486	-12.273	-12.273	0.000	0.000	0.000	0.000
288	A	303	GLU	-1	-0.702	-0.799	27.284	-10.104	-10.104	0.000	0.000	0.000	0.000
289	A	304	LEU	0	0.000	0.000	23.861	-0.145	-0.145	0.000	0.000	0.000	0.000
290	A	305	ARG	1	0.779	0.865	21.869	12.858	12.858	0.000	0.000	0.000	0.000
291	A	306	GLU	-1	-0.799	-0.880	24.171	-11.801	-11.801	0.000	0.000	0.000	0.000
292	A	307	ILE	0	-0.015	-0.011	26.705	0.073	0.073	0.000	0.000	0.000	0.000
293	A	308	ALA	0	0.001	0.005	21.900	-0.020	-0.020	0.000	0.000	0.000	0.000
294	A	309	LEU	0	-0.018	-0.016	22.097	-0.317	-0.317	0.000	0.000	0.000	0.000
295	A	310	GLU	-1	-0.811	-0.871	24.420	-10.463	-10.463	0.000	0.000	0.000	0.000
296	A	311	ILE	0	-0.007	-0.004	24.509	0.177	0.177	0.000	0.000	0.000	0.000
297	A	312	VAL	0	-0.013	-0.001	20.518	-0.051	-0.051	0.000	0.000	0.000	0.000
298	A	313	ARG	1	0.739	0.838	23.554	11.704	11.704	0.000	0.000	0.000	0.000
299	A	314	ASN	0	-0.082	-0.048	25.627	0.484	0.484	0.000	0.000	0.000	0.000
300	A	315	ASP	-1	-0.925	-0.951	25.099	-12.302	-12.302	0.000	0.000	0.000	0.000
301	A	316	ALA	0	0.000	-0.003	26.471	0.343	0.343	0.000	0.000	0.000	0.000
302	A	317	LEU	0	-0.004	-0.010	20.776	0.088	0.088	0.000	0.000	0.000	0.000
303	A	318	ASP	-1	-0.850	-0.898	24.781	-13.333	-13.333	0.000	0.000	0.000	0.000
304	A	319	ARG	1	0.764	0.864	27.169	10.270	10.270	0.000	0.000	0.000	0.000
305	A	320	VAL	0	0.006	0.003	28.357	0.435	0.435	0.000	0.000	0.000	0.000
306	A	321	LEU	0	0.002	-0.004	28.202	-0.449	-0.449	0.000	0.000	0.000	0.000
307	A	322	ILE	0	-0.004	0.001	24.095	0.273	0.273	0.000	0.000	0.000	0.000
308	A	323	GLY	0	0.031	0.010	27.778	-0.174	-0.174	0.000	0.000	0.000	0.000
309	A	324	LEU	0	-0.097	-0.046	25.369	-0.113	-0.113	0.000	0.000	0.000	0.000
310	A	325	ASP	-1	-0.810	-0.906	29.673	-8.842	-8.842	0.000	0.000	0.000	0.000
311	A	326	PHE	0	-0.005	-0.025	27.236	-0.253	-0.253	0.000	0.000	0.000	0.000
312	A	327	PHE	0	-0.022	-0.006	33.361	-0.031	-0.031	0.000	0.000	0.000	0.000
313	A	328	ASP	-1	-0.822	-0.889	31.962	-9.129	-9.129	0.000	0.000	0.000	0.000
314	A	329	ALA	0	0.040	0.033	33.492	-0.187	-0.187	0.000	0.000	0.000	0.000
315	A	330	SER	0	-0.060	-0.056	33.477	0.097	0.097	0.000	0.000	0.000	0.000
316	A	331	ILE	0	-0.042	-0.026	27.865	-0.095	-0.095	0.000	0.000	0.000	0.000
317	A	332	ASN	0	0.016	0.000	27.746	-0.159	-0.159	0.000	0.000	0.000	0.000
318	A	333	ARG	1	0.821	0.877	28.488	8.426	8.426	0.000	0.000	0.000	0.000
319	A	334	ILE	0	0.028	0.025	25.021	-0.228	-0.228	0.000	0.000	0.000	0.000
320	A	335	ALA	0	-0.001	-0.010	23.982	-0.526	-0.526	0.000	0.000	0.000	0.000
321	A	336	ALA	0	0.022	0.023	24.298	-0.501	-0.501	0.000	0.000	0.000	0.000
322	A	337	TRP	0	0.028	0.014	25.976	-0.343	-0.343	0.000	0.000	0.000	0.000
323	A	338	THR	0	-0.068	-0.020	20.581	-0.561	-0.561	0.000	0.000	0.000	0.000
324	A	339	ILE	0	-0.024	-0.014	21.114	-0.728	-0.728	0.000	0.000	0.000	0.000
325	A	340	GLY	0	0.018	0.012	22.123	-0.386	-0.386	0.000	0.000	0.000	0.000
326	A	341	THR	0	0.031	-0.011	21.546	-0.103	-0.103	0.000	0.000	0.000	0.000
327	A	342	ARG	1	0.811	0.894	13.822	18.097	18.097	0.000	0.000	0.000	0.000
328	A	343	ASN	0	-0.075	-0.045	18.680	-1.440	-1.440	0.000	0.000	0.000	0.000
329	A	344	VAL	0	0.058	0.028	20.844	-0.269	-0.269	0.000	0.000	0.000	0.000
330	A	345	ILE	0	0.019	0.023	15.982	-0.324	-0.324	0.000	0.000	0.000	0.000
331	A	346	LYS	1	0.879	0.941	15.444	15.928	15.928	0.000	0.000	0.000	0.000
332	A	347	ALA	0	-0.031	-0.003	17.157	-0.397	-0.397	0.000	0.000	0.000	0.000
333	A	348	LEU	0	0.033	0.012	18.833	-0.003	-0.003	0.000	0.000	0.000	0.000
334	A	349	LEU	0	-0.004	0.005	11.426	-0.384	-0.384	0.000	0.000	0.000	0.000
335	A	350	PHE	0	-0.020	-0.034	15.584	-0.340	-0.340	0.000	0.000	0.000	0.000
336	A	351	ALA	0	0.011	0.009	17.213	0.138	0.138	0.000	0.000	0.000	0.000
337	A	352	MET	0	-0.005	0.005	15.898	0.075	0.075	0.000	0.000	0.000	0.000
338	A	353	LEU	0	-0.080	-0.021	11.651	-0.566	-0.566	0.000	0.000	0.000	0.000
339	A	354	ILE	0	0.055	0.020	15.679	0.340	0.340	0.000	0.000	0.000	0.000
340	A	355	PRO	0	-0.020	0.009	19.165	0.107	0.107	0.000	0.000	0.000	0.000
341	A	356	HIS	0	-0.009	-0.035	20.865	1.429	1.429	0.000	0.000	0.000	0.000
342	A	357	LYS	1	0.838	0.927	19.575	15.974	15.974	0.000	0.000	0.000	0.000
343	A	358	GLN	0	0.098	0.036	20.959	0.445	0.445	0.000	0.000	0.000	0.000
344	A	359	LEU	0	-0.020	-0.001	23.816	0.591	0.591	0.000	0.000	0.000	0.000
345	A	360	LYS	1	0.892	0.939	27.123	12.026	12.026	0.000	0.000	0.000	0.000
346	A	361	GLU	-1	-0.913	-0.944	28.495	-10.556	-10.556	0.000	0.000	0.000	0.000
347	A	362	TRP	0	0.005	-0.011	25.534	0.241	0.241	0.000	0.000	0.000	0.000
348	A	363	GLN	0	-0.003	0.008	31.313	0.257	0.257	0.000	0.000	0.000	0.000
349	A	364	GLU	-1	-0.902	-0.956	33.284	-8.831	-8.831	0.000	0.000	0.000	0.000
350	A	365	THR	0	-0.107	-0.055	33.647	0.303	0.303	0.000	0.000	0.000	0.000
351	A	366	GLY	0	-0.002	0.007	35.944	0.244	0.244	0.000	0.000	0.000	0.000
352	A	367	ASP	-1	-0.853	-0.906	33.029	-9.616	-9.616	0.000	0.000	0.000	0.000
353	A	368	TYR	0	-0.026	-0.051	32.784	-0.307	-0.307	0.000	0.000	0.000	0.000
354	A	369	THR	0	0.006	0.013	32.906	-0.126	-0.126	0.000	0.000	0.000	0.000
355	A	370	ARG	1	0.868	0.932	28.713	10.099	10.099	0.000	0.000	0.000	0.000
356	A	371	ARG	1	0.919	0.959	28.402	9.276	9.276	0.000	0.000	0.000	0.000
357	A	372	LEU	0	0.001	0.006	28.289	-0.300	-0.300	0.000	0.000	0.000	0.000
358	A	373	ALA	0	0.009	-0.001	28.208	-0.306	-0.306	0.000	0.000	0.000	0.000
359	A	374	VAL	0	0.008	-0.001	22.862	-0.377	-0.377	0.000	0.000	0.000	0.000
360	A	375	LEU	0	0.000	0.001	23.368	-0.626	-0.626	0.000	0.000	0.000	0.000
361	A	376	GLU	-1	-0.847	-0.907	24.166	-11.767	-11.767	0.000	0.000	0.000	0.000
362	A	377	GLU	-1	-0.928	-0.960	22.089	-13.666	-13.666	0.000	0.000	0.000	0.000
363	A	378	PHE	0	0.013	-0.002	17.104	-0.808	-0.808	0.000	0.000	0.000	0.000
364	A	379	LYS	1	0.762	0.876	18.929	11.125	11.125	0.000	0.000	0.000	0.000
365	A	380	THR	0	-0.087	-0.049	18.513	-0.186	-0.186	0.000	0.000	0.000	0.000
366	A	381	TYR	0	0.029	0.039	15.314	-0.814	-0.814	0.000	0.000	0.000	0.000
367	A	382	PRO	0	0.022	0.032	10.331	-0.142	-0.142	0.000	0.000	0.000	0.000
368	A	383	LEU	0	0.011	-0.003	10.580	-2.734	-2.734	0.000	0.000	0.000	0.000
369	A	384	GLY	0	0.007	-0.005	10.933	-1.367	-1.367	0.000	0.000	0.000	0.000
370	A	385	ALA	0	-0.040	-0.023	6.223	-0.901	-0.901	0.000	0.000	0.000	0.000
371	A	386	ILE	0	0.008	0.004	6.511	-5.600	-5.600	0.000	0.000	0.000	0.000
372	A	387	TRP	0	0.048	0.016	7.987	-1.254	-1.254	0.000	0.000	0.000	0.000
373	A	388	ASN	0	0.027	0.008	6.793	1.859	1.859	0.000	0.000	0.000	0.000
374	A	389	GLU	-1	-0.690	-0.826	1.701	-145.593	-147.892	21.400	-10.671	-8.430	-0.137
375	A	390	TYR	0	0.019	0.001	5.850	0.221	0.221	0.000	0.000	0.000	0.000
376	A	391	CYS	0	-0.047	-0.024	8.869	2.707	2.707	0.000	0.000	0.000	0.000
377	A	392	GLU	-1	-0.940	-0.967	5.010	-43.004	-42.819	-0.001	-0.005	-0.178	0.000
378	A	393	ARG	1	0.728	0.840	3.323	62.101	62.373	0.001	-0.050	-0.222	0.000
379	A	394	MET	0	-0.052	-0.013	7.983	2.278	2.278	0.000	0.000	0.000	0.000
380	A	395	ASN	0	-0.086	-0.039	10.848	2.912	2.912	0.000	0.000	0.000	0.000
381	A	396	VAL	0	0.021	0.024	12.309	1.925	1.925	0.000	0.000	0.000	0.000
382	A	397	PRO	0	0.006	-0.002	12.210	-1.661	-1.661	0.000	0.000	0.000	0.000
383	A	398	ILE	0	0.056	0.037	7.438	0.292	0.292	0.000	0.000	0.000	0.000
384	A	399	LYS	1	0.739	0.836	9.176	21.443	21.443	0.000	0.000	0.000	0.000
385	A	400	GLU	-1	-0.790	-0.892	12.328	-17.206	-17.206	0.000	0.000	0.000	0.000
386	A	401	GLU	-1	-0.831	-0.903	11.491	-20.099	-20.099	0.000	0.000	0.000	0.000
387	A	402	TRP	0	0.027	0.009	15.365	0.947	0.947	0.000	0.000	0.000	0.000
388	A	403	LEU	0	0.016	0.003	17.618	0.776	0.776	0.000	0.000	0.000	0.000
389	A	404	LYS	1	0.871	0.937	18.400	13.431	13.431	0.000	0.000	0.000	0.000
390	A	405	GLU	-1	-0.801	-0.890	18.860	-13.633	-13.633	0.000	0.000	0.000	0.000
391	A	406	ILE	0	-0.030	-0.004	21.368	0.493	0.493	0.000	0.000	0.000	0.000
392	A	407	ALA	0	-0.005	-0.007	23.609	0.507	0.507	0.000	0.000	0.000	0.000
393	A	408	ILE	0	-0.025	-0.003	22.039	0.479	0.479	0.000	0.000	0.000	0.000
394	A	409	TYR	0	0.039	-0.011	25.551	0.345	0.345	0.000	0.000	0.000	0.000
395	A	410	GLU	-1	-0.797	-0.870	27.505	-9.505	-9.505	0.000	0.000	0.000	0.000
396	A	411	LYS	1	0.840	0.926	28.969	9.476	9.476	0.000	0.000	0.000	0.000
397	A	412	GLU	-1	-0.935	-0.985	28.316	-10.333	-10.333	0.000	0.000	0.000	0.000
398	A	413	VAL	0	-0.026	-0.008	30.913	0.234	0.234	0.000	0.000	0.000	0.000
399	A	414	LEU	0	-0.012	0.000	29.468	0.268	0.268	0.000	0.000	0.000	0.000
400	A	415	LEU	0	-0.049	-0.028	33.372	0.273	0.273	0.000	0.000	0.000	0.000
401	A	416	GLN	0	-0.068	-0.031	35.156	0.273	0.273	0.000	0.000	0.000	0.000
402	A	417	ARG	1	0.717	0.835	33.395	9.348	9.348	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:4:LYS)