FMO DATABASE

FMODB ID: 377NL

Calculation Name: 3IHM-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3IHM

Chain ID: A

ChEMBL ID:

UniProt ID: O33471

Base Structure: X-ray

Registration Date: 2023-09-27

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptHSide
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	408
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-7334622.158826
FMO2-HF: Nuclear repulsion	7174555.668996
FMO2-HF: Total energy	-160066.48983
FMO2-MP2: Total energy	-160534.766869

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:3:LYS)

Summations of interaction energy for fragment #1(A:3: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.
-212.309	-202.936	2.416	-5.125	-6.663	-0.039

Interaction energy analysis for fragmet #1(A:3:LYS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.935 / q_NPA : 0.968

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	5	ILE	0	0.017	0.010	3.520	1.294	3.792	0.017	-1.133	-1.381	0.001
4	A	6	GLY	0	0.031	0.025	6.048	0.527	0.527	0.000	0.000	0.000	0.000
5	A	7	ILE	0	-0.017	-0.016	9.689	0.683	0.683	0.000	0.000	0.000	0.000
6	A	8	VAL	0	0.044	0.015	12.428	0.545	0.545	0.000	0.000	0.000	0.000
7	A	9	GLY	0	0.015	-0.006	15.859	0.581	0.581	0.000	0.000	0.000	0.000
8	A	10	ALA	0	0.052	0.016	17.002	-0.600	-0.600	0.000	0.000	0.000	0.000
9	A	11	GLY	0	0.024	0.012	18.971	0.048	0.048	0.000	0.000	0.000	0.000
10	A	12	THR	0	0.005	-0.024	19.714	-0.422	-0.422	0.000	0.000	0.000	0.000
11	A	13	ALA	0	0.009	0.011	17.765	-0.374	-0.374	0.000	0.000	0.000	0.000
12	A	14	GLY	0	0.081	0.037	15.168	-0.690	-0.690	0.000	0.000	0.000	0.000
13	A	15	LEU	0	-0.019	-0.011	14.525	-1.067	-1.067	0.000	0.000	0.000	0.000
14	A	16	HIS	0	0.027	0.026	15.499	-0.664	-0.664	0.000	0.000	0.000	0.000
15	A	17	LEU	0	0.014	0.025	10.029	-0.577	-0.577	0.000	0.000	0.000	0.000
16	A	18	GLY	0	0.030	0.003	10.834	-1.340	-1.340	0.000	0.000	0.000	0.000
17	A	19	LEU	0	-0.006	-0.013	10.898	-1.404	-1.404	0.000	0.000	0.000	0.000
18	A	20	PHE	0	0.029	0.017	10.178	-0.789	-0.789	0.000	0.000	0.000	0.000
19	A	21	LEU	0	-0.023	-0.010	6.268	-1.217	-1.217	0.000	0.000	0.000	0.000
20	A	22	ARG	1	0.785	0.868	7.238	27.302	27.302	0.000	0.000	0.000	0.000
21	A	23	GLN	0	-0.035	-0.015	9.378	-0.913	-0.913	0.000	0.000	0.000	0.000
22	A	24	HIS	1	0.772	0.881	7.413	24.763	24.763	0.000	0.000	0.000	0.000
23	A	25	ASP	-1	-0.857	-0.908	6.470	-40.306	-40.306	0.000	0.000	0.000	0.000
24	A	26	VAL	0	-0.023	0.001	2.429	-8.777	-7.991	0.874	-0.461	-1.200	-0.001
25	A	27	ASP	-1	-0.856	-0.907	3.574	-28.541	-27.544	0.007	-0.406	-0.598	0.001
26	A	28	VAL	0	0.029	0.018	5.516	0.815	0.815	0.000	0.000	0.000	0.000
27	A	29	THR	0	-0.005	0.000	8.391	1.190	1.190	0.000	0.000	0.000	0.000
28	A	30	VAL	0	-0.012	-0.002	11.346	0.173	0.173	0.000	0.000	0.000	0.000
29	A	31	TYR	0	-0.001	0.000	12.834	0.725	0.725	0.000	0.000	0.000	0.000
30	A	32	THR	0	-0.037	-0.034	17.152	0.456	0.456	0.000	0.000	0.000	0.000
31	A	33	ASP	-1	-0.806	-0.891	20.608	-10.749	-10.749	0.000	0.000	0.000	0.000
32	A	34	ARG	1	0.789	0.890	23.539	10.762	10.762	0.000	0.000	0.000	0.000
33	A	35	LYS	1	0.926	0.952	23.580	10.441	10.441	0.000	0.000	0.000	0.000
34	A	36	PRO	0	0.017	-0.007	22.712	0.420	0.420	0.000	0.000	0.000	0.000
35	A	37	ASP	-1	-0.889	-0.956	25.453	-10.535	-10.535	0.000	0.000	0.000	0.000
36	A	38	GLU	-1	-0.811	-0.886	27.848	-10.185	-10.185	0.000	0.000	0.000	0.000
37	A	39	TYR	0	-0.024	-0.028	23.444	0.281	0.281	0.000	0.000	0.000	0.000
38	A	40	SER	0	0.003	-0.003	29.898	0.174	0.174	0.000	0.000	0.000	0.000
39	A	41	GLY	0	0.026	0.024	33.197	0.263	0.263	0.000	0.000	0.000	0.000
40	A	42	LEU	0	-0.068	-0.015	29.225	0.097	0.097	0.000	0.000	0.000	0.000
41	A	43	ARG	1	0.862	0.924	33.904	7.566	7.566	0.000	0.000	0.000	0.000
42	A	44	LEU	0	-0.030	-0.001	33.738	-0.291	-0.291	0.000	0.000	0.000	0.000
43	A	45	LEU	0	-0.010	-0.006	28.324	-0.139	-0.139	0.000	0.000	0.000	0.000
44	A	46	ASN	0	-0.013	-0.026	28.386	0.395	0.395	0.000	0.000	0.000	0.000
45	A	47	THR	0	0.057	0.037	30.733	-0.158	-0.158	0.000	0.000	0.000	0.000
46	A	48	VAL	0	-0.049	-0.007	28.516	0.155	0.155	0.000	0.000	0.000	0.000
47	A	49	ALA	0	0.010	0.007	30.703	-0.135	-0.135	0.000	0.000	0.000	0.000
48	A	50	HIS	1	0.751	0.845	24.505	10.706	10.706	0.000	0.000	0.000	0.000
49	A	51	ASN	0	0.075	0.028	27.706	-0.084	-0.084	0.000	0.000	0.000	0.000
50	A	52	ALA	0	0.083	0.038	28.167	-0.323	-0.323	0.000	0.000	0.000	0.000
51	A	53	VAL	0	0.016	0.000	25.214	-0.328	-0.328	0.000	0.000	0.000	0.000
52	A	54	THR	0	-0.046	-0.042	23.400	-0.667	-0.667	0.000	0.000	0.000	0.000
53	A	55	VAL	0	-0.002	0.009	23.463	-0.458	-0.458	0.000	0.000	0.000	0.000
54	A	56	GLN	0	-0.002	0.014	23.734	-0.033	-0.033	0.000	0.000	0.000	0.000
55	A	57	ARG	1	0.908	0.949	19.151	12.128	12.128	0.000	0.000	0.000	0.000
56	A	58	GLU	-1	-0.697	-0.806	19.792	-11.913	-11.913	0.000	0.000	0.000	0.000
57	A	59	VAL	0	-0.002	-0.004	21.460	-0.269	-0.269	0.000	0.000	0.000	0.000
58	A	60	ALA	0	-0.030	-0.001	18.874	-0.239	-0.239	0.000	0.000	0.000	0.000
59	A	61	LEU	0	-0.050	-0.004	15.012	-0.857	-0.857	0.000	0.000	0.000	0.000
60	A	62	ASP	-1	-0.902	-0.945	17.989	-14.091	-14.091	0.000	0.000	0.000	0.000
61	A	63	VAL	0	0.022	0.015	19.907	-0.002	-0.002	0.000	0.000	0.000	0.000
62	A	64	ASN	0	-0.038	-0.019	21.984	0.434	0.434	0.000	0.000	0.000	0.000
63	A	65	GLU	-1	-0.897	-0.949	25.445	-10.417	-10.417	0.000	0.000	0.000	0.000
64	A	66	TRP	0	0.006	0.003	27.154	0.202	0.202	0.000	0.000	0.000	0.000
65	A	67	PRO	0	0.019	0.010	30.279	-0.077	-0.077	0.000	0.000	0.000	0.000
66	A	68	SER	0	0.006	-0.017	30.915	0.133	0.133	0.000	0.000	0.000	0.000
67	A	69	GLU	-1	-0.917	-0.959	32.939	-8.756	-8.756	0.000	0.000	0.000	0.000
68	A	70	GLU	-1	-0.925	-0.956	35.686	-7.888	-7.888	0.000	0.000	0.000	0.000
69	A	71	PHE	0	0.021	-0.008	33.630	0.147	0.147	0.000	0.000	0.000	0.000
70	A	72	GLY	0	-0.047	-0.012	34.674	-0.040	-0.040	0.000	0.000	0.000	0.000
71	A	73	TYR	0	-0.057	-0.034	34.504	0.241	0.241	0.000	0.000	0.000	0.000
72	A	74	PHE	0	0.019	-0.012	36.670	-0.213	-0.213	0.000	0.000	0.000	0.000
73	A	75	GLY	0	0.068	0.036	39.103	0.017	0.017	0.000	0.000	0.000	0.000
74	A	76	HIS	1	0.787	0.900	36.606	7.608	7.608	0.000	0.000	0.000	0.000
75	A	77	TYR	0	0.049	0.020	41.741	0.119	0.119	0.000	0.000	0.000	0.000
76	A	78	TYR	0	-0.019	-0.027	40.890	-0.181	-0.181	0.000	0.000	0.000	0.000
77	A	79	TYR	0	-0.006	-0.014	46.284	0.182	0.182	0.000	0.000	0.000	0.000
78	A	80	VAL	0	0.016	0.019	48.267	-0.105	-0.105	0.000	0.000	0.000	0.000
79	A	81	GLY	0	0.043	0.009	50.470	0.113	0.113	0.000	0.000	0.000	0.000
80	A	82	GLY	0	0.019	-0.004	53.290	-0.011	-0.011	0.000	0.000	0.000	0.000
81	A	83	PRO	0	-0.046	-0.036	56.632	0.012	0.012	0.000	0.000	0.000	0.000
82	A	84	GLN	0	-0.013	-0.001	58.526	0.026	0.026	0.000	0.000	0.000	0.000
83	A	85	PRO	0	-0.009	0.012	54.631	-0.057	-0.057	0.000	0.000	0.000	0.000
84	A	86	MET	0	-0.033	0.006	51.440	0.002	0.002	0.000	0.000	0.000	0.000
85	A	87	ARG	1	0.783	0.836	51.027	5.502	5.502	0.000	0.000	0.000	0.000
86	A	88	PHE	0	0.027	0.019	45.841	0.077	0.077	0.000	0.000	0.000	0.000
87	A	89	TYR	0	-0.054	-0.062	43.238	-0.066	-0.066	0.000	0.000	0.000	0.000
88	A	90	GLY	0	0.010	0.024	43.089	0.076	0.076	0.000	0.000	0.000	0.000
89	A	91	ASP	-1	-0.777	-0.873	41.343	-7.013	-7.013	0.000	0.000	0.000	0.000
90	A	92	LEU	0	-0.078	-0.028	34.994	-0.101	-0.101	0.000	0.000	0.000	0.000
91	A	93	LYS	1	0.833	0.905	35.330	8.034	8.034	0.000	0.000	0.000	0.000
92	A	94	ALA	0	-0.005	-0.003	32.449	-0.009	-0.009	0.000	0.000	0.000	0.000
93	A	95	PRO	0	0.016	0.011	33.553	-0.035	-0.035	0.000	0.000	0.000	0.000
94	A	96	SER	0	-0.030	-0.005	31.844	-0.356	-0.356	0.000	0.000	0.000	0.000
95	A	97	ARG	1	0.850	0.898	26.611	10.509	10.509	0.000	0.000	0.000	0.000
96	A	98	ALA	0	-0.013	0.003	30.945	-0.286	-0.286	0.000	0.000	0.000	0.000
97	A	99	VAL	0	0.020	0.024	29.820	0.205	0.205	0.000	0.000	0.000	0.000
98	A	100	ASP	-1	-0.711	-0.824	30.566	-8.951	-8.951	0.000	0.000	0.000	0.000
99	A	101	TYR	0	0.067	0.026	25.892	-0.438	-0.438	0.000	0.000	0.000	0.000
100	A	102	ARG	1	0.721	0.837	27.981	7.994	7.994	0.000	0.000	0.000	0.000
101	A	103	LEU	0	-0.002	0.003	29.916	-0.031	-0.031	0.000	0.000	0.000	0.000
102	A	104	TYR	0	-0.041	-0.065	23.309	-0.481	-0.481	0.000	0.000	0.000	0.000
103	A	105	GLN	0	-0.001	-0.013	22.832	-0.798	-0.798	0.000	0.000	0.000	0.000
104	A	106	PRO	0	0.012	0.015	22.907	-0.583	-0.583	0.000	0.000	0.000	0.000
105	A	107	MET	0	-0.011	0.024	23.531	-0.573	-0.573	0.000	0.000	0.000	0.000
106	A	108	LEU	0	0.016	0.003	19.710	-0.519	-0.519	0.000	0.000	0.000	0.000
107	A	109	MET	0	-0.070	-0.023	19.052	-0.525	-0.525	0.000	0.000	0.000	0.000
108	A	110	ARG	1	0.854	0.912	19.104	11.556	11.556	0.000	0.000	0.000	0.000
109	A	111	ALA	0	0.029	0.028	19.258	-0.369	-0.369	0.000	0.000	0.000	0.000
110	A	112	LEU	0	-0.029	-0.024	12.386	-0.819	-0.819	0.000	0.000	0.000	0.000
111	A	113	GLU	-1	-0.877	-0.923	14.900	-14.993	-14.993	0.000	0.000	0.000	0.000
112	A	114	ALA	0	-0.034	-0.012	16.631	-0.647	-0.647	0.000	0.000	0.000	0.000
113	A	115	ARG	1	0.796	0.889	13.891	15.505	15.505	0.000	0.000	0.000	0.000
114	A	116	GLY	0	0.005	0.014	12.168	-1.805	-1.805	0.000	0.000	0.000	0.000
115	A	117	GLY	0	-0.018	-0.005	11.427	-1.610	-1.610	0.000	0.000	0.000	0.000
116	A	118	LYS	1	0.805	0.890	8.010	29.807	29.807	0.000	0.000	0.000	0.000
117	A	119	PHE	0	0.016	0.003	13.424	-0.141	-0.141	0.000	0.000	0.000	0.000
118	A	120	CYS	0	-0.026	-0.001	15.883	0.243	0.243	0.000	0.000	0.000	0.000
119	A	121	TYR	0	-0.048	-0.056	17.603	0.259	0.259	0.000	0.000	0.000	0.000
120	A	122	ASP	-1	-0.836	-0.920	20.791	-12.176	-12.176	0.000	0.000	0.000	0.000
121	A	123	ALA	0	-0.095	-0.034	21.492	-0.204	-0.204	0.000	0.000	0.000	0.000
122	A	124	VAL	0	-0.002	0.002	18.045	-0.130	-0.130	0.000	0.000	0.000	0.000
123	A	125	SER	0	-0.014	-0.017	21.320	0.461	0.461	0.000	0.000	0.000	0.000
124	A	126	ALA	0	-0.020	-0.029	21.484	-0.513	-0.513	0.000	0.000	0.000	0.000
125	A	127	GLU	-1	-0.911	-0.964	21.556	-11.117	-11.117	0.000	0.000	0.000	0.000
126	A	128	ASP	-1	-0.830	-0.903	19.571	-12.778	-12.778	0.000	0.000	0.000	0.000
127	A	129	LEU	0	-0.043	-0.024	16.827	-0.878	-0.878	0.000	0.000	0.000	0.000
128	A	130	GLU	-1	-0.812	-0.909	15.809	-14.011	-14.011	0.000	0.000	0.000	0.000
129	A	131	GLY	0	0.062	0.037	16.037	-0.727	-0.727	0.000	0.000	0.000	0.000
130	A	132	LEU	0	0.015	0.002	13.771	-1.084	-1.084	0.000	0.000	0.000	0.000
131	A	133	SER	0	-0.041	-0.025	11.592	-1.666	-1.666	0.000	0.000	0.000	0.000
132	A	134	GLU	-1	-0.875	-0.919	10.921	-18.134	-18.134	0.000	0.000	0.000	0.000
133	A	135	GLN	0	-0.041	-0.009	11.248	-0.360	-0.360	0.000	0.000	0.000	0.000
134	A	136	TYR	0	-0.046	-0.013	7.019	-2.267	-2.267	0.000	0.000	0.000	0.000
135	A	137	ASP	-1	-0.824	-0.912	2.559	-60.505	-56.022	1.517	-3.036	-2.964	-0.040
136	A	138	LEU	0	0.006	0.004	5.365	2.426	2.507	-0.001	-0.001	-0.079	0.000
137	A	139	LEU	0	-0.023	0.000	7.153	-0.578	-0.578	0.000	0.000	0.000	0.000
138	A	140	VAL	0	0.003	-0.001	10.110	0.807	0.807	0.000	0.000	0.000	0.000
139	A	141	VAL	0	0.012	0.019	12.329	0.103	0.103	0.000	0.000	0.000	0.000
140	A	142	CYS	0	-0.045	-0.021	16.032	0.289	0.289	0.000	0.000	0.000	0.000
141	A	143	THR	0	-0.014	0.008	18.271	0.740	0.740	0.000	0.000	0.000	0.000
142	A	144	GLY	0	0.052	0.024	21.259	-0.037	-0.037	0.000	0.000	0.000	0.000
143	A	145	LYS	1	0.905	0.956	23.990	10.868	10.868	0.000	0.000	0.000	0.000
144	A	146	TYR	0	0.051	-0.003	22.852	-0.285	-0.285	0.000	0.000	0.000	0.000
145	A	147	ALA	0	-0.021	-0.009	25.714	-0.027	-0.027	0.000	0.000	0.000	0.000
146	A	148	LEU	0	0.069	0.040	19.816	0.075	0.075	0.000	0.000	0.000	0.000
147	A	149	GLY	0	0.035	0.013	22.370	-0.234	-0.234	0.000	0.000	0.000	0.000
148	A	150	LYS	1	0.857	0.924	24.356	9.234	9.234	0.000	0.000	0.000	0.000
149	A	151	VAL	0	0.012	0.022	20.072	0.209	0.209	0.000	0.000	0.000	0.000
150	A	152	PHE	0	-0.011	0.015	16.870	-0.166	-0.166	0.000	0.000	0.000	0.000
151	A	153	GLU	-1	-0.893	-0.937	22.670	-9.483	-9.483	0.000	0.000	0.000	0.000
152	A	154	LYS	1	0.877	0.935	25.679	8.465	8.465	0.000	0.000	0.000	0.000
153	A	155	GLN	0	0.073	0.030	24.980	0.367	0.367	0.000	0.000	0.000	0.000
154	A	156	SER	0	-0.051	-0.021	29.219	0.193	0.193	0.000	0.000	0.000	0.000
155	A	157	GLU	-1	-0.869	-0.949	29.911	-8.835	-8.835	0.000	0.000	0.000	0.000
156	A	158	ASN	0	-0.042	-0.026	28.710	0.284	0.284	0.000	0.000	0.000	0.000
157	A	159	SER	0	-0.070	-0.038	30.701	-0.144	-0.144	0.000	0.000	0.000	0.000
158	A	160	PRO	0	0.005	0.014	33.113	0.107	0.107	0.000	0.000	0.000	0.000
159	A	161	PHE	0	-0.024	-0.002	35.981	0.179	0.179	0.000	0.000	0.000	0.000
160	A	162	GLU	-1	-0.867	-0.933	35.670	-7.279	-7.279	0.000	0.000	0.000	0.000
161	A	163	LYS	1	0.864	0.916	37.363	6.800	6.800	0.000	0.000	0.000	0.000
162	A	164	PRO	0	0.005	0.002	37.582	-0.043	-0.043	0.000	0.000	0.000	0.000
163	A	165	GLN	0	-0.009	-0.002	38.641	0.277	0.277	0.000	0.000	0.000	0.000
164	A	166	ARG	1	0.788	0.873	40.200	7.026	7.026	0.000	0.000	0.000	0.000
165	A	167	ALA	0	0.004	0.027	40.662	-0.151	-0.151	0.000	0.000	0.000	0.000
166	A	168	LEU	0	-0.032	-0.020	36.792	0.059	0.059	0.000	0.000	0.000	0.000
167	A	169	CYS	0	-0.026	-0.021	41.016	0.011	0.011	0.000	0.000	0.000	0.000
168	A	170	VAL	0	0.012	0.012	36.701	0.016	0.016	0.000	0.000	0.000	0.000
169	A	171	GLY	0	0.053	0.021	39.880	-0.043	-0.043	0.000	0.000	0.000	0.000
170	A	172	LEU	0	-0.041	-0.008	36.162	-0.029	-0.029	0.000	0.000	0.000	0.000
171	A	173	PHE	0	0.012	0.001	40.623	0.075	0.075	0.000	0.000	0.000	0.000
172	A	174	LYS	1	0.837	0.917	43.834	6.294	6.294	0.000	0.000	0.000	0.000
173	A	175	GLY	0	0.081	0.043	46.016	0.081	0.081	0.000	0.000	0.000	0.000
174	A	176	ILE	0	-0.055	-0.018	45.849	0.147	0.147	0.000	0.000	0.000	0.000
175	A	177	LYS	1	0.924	0.967	47.030	5.683	5.683	0.000	0.000	0.000	0.000
176	A	178	GLU	-1	-0.811	-0.895	43.153	-7.042	-7.042	0.000	0.000	0.000	0.000
177	A	179	ALA	0	-0.023	-0.014	46.505	0.158	0.158	0.000	0.000	0.000	0.000
178	A	180	PRO	0	-0.018	-0.019	47.598	-0.046	-0.046	0.000	0.000	0.000	0.000
179	A	181	ILE	0	-0.003	0.018	43.355	-0.024	-0.024	0.000	0.000	0.000	0.000
180	A	182	ARG	1	0.885	0.926	39.333	7.410	7.410	0.000	0.000	0.000	0.000
181	A	183	ALA	0	-0.011	-0.022	40.729	-0.162	-0.162	0.000	0.000	0.000	0.000
182	A	184	VAL	0	-0.008	0.010	37.324	0.037	0.037	0.000	0.000	0.000	0.000
183	A	185	THR	0	-0.024	-0.012	40.675	0.127	0.127	0.000	0.000	0.000	0.000
184	A	186	MET	0	-0.073	-0.024	37.548	-0.079	-0.079	0.000	0.000	0.000	0.000
185	A	187	SER	0	-0.009	-0.025	43.267	0.159	0.159	0.000	0.000	0.000	0.000
186	A	188	PHE	0	0.014	0.003	45.766	-0.082	-0.082	0.000	0.000	0.000	0.000
187	A	189	SER	0	0.016	-0.001	47.563	0.160	0.160	0.000	0.000	0.000	0.000
188	A	190	PRO	0	0.000	-0.014	50.057	-0.055	-0.055	0.000	0.000	0.000	0.000
189	A	191	GLY	0	0.000	0.008	50.232	0.106	0.106	0.000	0.000	0.000	0.000
190	A	192	HIS	0	0.021	-0.002	50.334	0.010	0.010	0.000	0.000	0.000	0.000
191	A	193	GLY	0	0.054	0.020	46.415	-0.065	-0.065	0.000	0.000	0.000	0.000
192	A	194	GLU	-1	-0.798	-0.866	42.671	-6.625	-6.625	0.000	0.000	0.000	0.000
193	A	195	LEU	0	-0.018	-0.006	43.049	-0.055	-0.055	0.000	0.000	0.000	0.000
194	A	196	ILE	0	-0.023	-0.004	38.061	0.005	0.005	0.000	0.000	0.000	0.000
195	A	197	GLU	-1	-0.721	-0.813	40.590	-6.690	-6.690	0.000	0.000	0.000	0.000
196	A	198	ILE	0	-0.019	-0.026	35.608	-0.075	-0.075	0.000	0.000	0.000	0.000
197	A	199	PRO	0	0.004	0.019	38.657	0.020	0.020	0.000	0.000	0.000	0.000
198	A	200	THR	0	-0.019	-0.019	35.119	-0.237	-0.237	0.000	0.000	0.000	0.000
199	A	201	LEU	0	0.015	0.027	32.876	0.191	0.191	0.000	0.000	0.000	0.000
200	A	202	SER	0	-0.032	-0.045	34.577	-0.213	-0.213	0.000	0.000	0.000	0.000
201	A	203	PHE	0	-0.005	-0.012	33.751	-0.016	-0.016	0.000	0.000	0.000	0.000
202	A	204	ASN	0	-0.048	-0.020	37.398	-0.047	-0.047	0.000	0.000	0.000	0.000
203	A	205	GLY	0	0.033	0.028	38.864	0.165	0.165	0.000	0.000	0.000	0.000
204	A	206	MET	0	-0.039	-0.015	37.622	-0.189	-0.189	0.000	0.000	0.000	0.000
205	A	207	SER	0	-0.002	0.003	38.999	0.140	0.140	0.000	0.000	0.000	0.000
206	A	208	THR	0	0.030	0.011	40.433	-0.065	-0.065	0.000	0.000	0.000	0.000
207	A	209	ALA	0	-0.003	-0.001	37.830	0.078	0.078	0.000	0.000	0.000	0.000
208	A	210	LEU	0	0.001	0.004	39.895	0.078	0.078	0.000	0.000	0.000	0.000
209	A	211	VAL	0	-0.011	-0.014	37.009	-0.040	-0.040	0.000	0.000	0.000	0.000
210	A	212	LEU	0	0.021	0.008	40.133	0.067	0.067	0.000	0.000	0.000	0.000
211	A	213	GLH	0	-0.046	-0.080	37.586	-0.142	-0.142	0.000	0.000	0.000	0.000
212	A	214	ASN	0	0.006	-0.006	42.281	0.174	0.174	0.000	0.000	0.000	0.000
213	A	215	HIS	0	-0.056	-0.046	44.911	-0.008	-0.008	0.000	0.000	0.000	0.000
214	A	216	ILE	0	-0.001	0.009	43.418	0.081	0.081	0.000	0.000	0.000	0.000
215	A	217	GLY	0	-0.022	-0.007	47.657	0.058	0.058	0.000	0.000	0.000	0.000
216	A	218	SER	0	-0.053	-0.024	49.391	0.127	0.127	0.000	0.000	0.000	0.000
217	A	219	ASP	-1	-0.821	-0.892	52.127	-5.367	-5.367	0.000	0.000	0.000	0.000
218	A	220	LEU	0	0.020	-0.005	48.630	0.018	0.018	0.000	0.000	0.000	0.000
219	A	221	GLU	-1	-0.834	-0.896	47.221	-6.248	-6.248	0.000	0.000	0.000	0.000
220	A	222	VAL	0	0.036	0.014	48.097	-0.090	-0.090	0.000	0.000	0.000	0.000
221	A	223	LEU	0	0.040	0.024	47.486	-0.014	-0.014	0.000	0.000	0.000	0.000
222	A	224	ALA	0	-0.041	-0.006	43.907	-0.110	-0.110	0.000	0.000	0.000	0.000
223	A	225	HIS	0	-0.079	-0.052	44.916	-0.129	-0.129	0.000	0.000	0.000	0.000
224	A	226	THR	0	-0.039	-0.021	47.593	0.027	0.027	0.000	0.000	0.000	0.000
225	A	227	LYS	1	0.954	0.984	44.475	6.465	6.465	0.000	0.000	0.000	0.000
226	A	228	TYR	0	-0.008	-0.030	46.320	0.083	0.083	0.000	0.000	0.000	0.000
227	A	229	ASP	-1	-0.889	-0.968	45.468	-6.585	-6.585	0.000	0.000	0.000	0.000
228	A	230	ASP	-1	-0.953	-0.957	48.845	-5.946	-5.946	0.000	0.000	0.000	0.000
229	A	231	ASP	-1	-0.879	-0.951	51.899	-5.333	-5.333	0.000	0.000	0.000	0.000
230	A	232	PRO	0	0.009	0.016	50.592	-0.004	-0.004	0.000	0.000	0.000	0.000
231	A	233	ARG	1	0.865	0.922	52.019	5.490	5.490	0.000	0.000	0.000	0.000
232	A	234	ALA	0	0.015	0.011	55.162	0.021	0.021	0.000	0.000	0.000	0.000
233	A	235	PHE	0	-0.012	-0.010	46.397	-0.020	-0.020	0.000	0.000	0.000	0.000
234	A	236	LEU	0	-0.025	-0.012	49.057	-0.040	-0.040	0.000	0.000	0.000	0.000
235	A	237	ASP	-1	-0.810	-0.894	52.257	-5.360	-5.360	0.000	0.000	0.000	0.000
236	A	238	LEU	0	-0.009	0.009	52.139	0.038	0.038	0.000	0.000	0.000	0.000
237	A	239	MET	0	-0.017	-0.012	46.335	-0.018	-0.018	0.000	0.000	0.000	0.000
238	A	240	LEU	0	-0.023	-0.010	51.494	-0.013	-0.013	0.000	0.000	0.000	0.000
239	A	241	GLU	-1	-0.911	-0.936	53.940	-5.279	-5.279	0.000	0.000	0.000	0.000
240	A	242	LYS	1	0.790	0.877	51.871	5.477	5.477	0.000	0.000	0.000	0.000
241	A	243	LEU	0	0.011	-0.002	47.821	-0.024	-0.024	0.000	0.000	0.000	0.000
242	A	244	GLY	0	0.012	0.008	51.906	0.001	0.001	0.000	0.000	0.000	0.000
243	A	245	LYS	1	0.809	0.902	55.396	5.309	5.309	0.000	0.000	0.000	0.000
244	A	246	HIS	0	-0.055	-0.029	51.279	-0.026	-0.026	0.000	0.000	0.000	0.000
245	A	247	HIS	0	-0.009	0.015	47.526	-0.064	-0.064	0.000	0.000	0.000	0.000
246	A	248	PRO	0	0.061	0.033	51.001	-0.061	-0.061	0.000	0.000	0.000	0.000
247	A	249	SER	0	-0.021	-0.003	49.742	0.003	0.003	0.000	0.000	0.000	0.000
248	A	250	VAL	0	-0.026	-0.017	46.572	-0.037	-0.037	0.000	0.000	0.000	0.000
249	A	251	ALA	0	0.031	0.012	49.537	0.000	0.000	0.000	0.000	0.000	0.000
250	A	252	GLU	-1	-0.774	-0.851	52.364	-5.489	-5.489	0.000	0.000	0.000	0.000
251	A	253	ARG	1	0.663	0.795	46.877	6.388	6.388	0.000	0.000	0.000	0.000
252	A	254	ILE	0	-0.019	0.009	49.710	-0.090	-0.090	0.000	0.000	0.000	0.000
253	A	255	ASP	-1	-0.854	-0.920	52.136	-5.412	-5.412	0.000	0.000	0.000	0.000
254	A	256	PRO	0	-0.022	-0.029	53.362	-0.073	-0.073	0.000	0.000	0.000	0.000
255	A	257	ALA	0	-0.056	-0.024	55.386	0.004	0.004	0.000	0.000	0.000	0.000
256	A	258	GLU	-1	-0.911	-0.968	49.013	-6.218	-6.218	0.000	0.000	0.000	0.000
257	A	259	PHE	0	-0.071	-0.033	47.760	-0.132	-0.132	0.000	0.000	0.000	0.000
258	A	260	ASP	-1	-0.735	-0.846	48.680	-6.236	-6.236	0.000	0.000	0.000	0.000
259	A	261	LEU	0	-0.018	-0.005	42.978	-0.108	-0.108	0.000	0.000	0.000	0.000
260	A	262	ALA	0	-0.037	-0.021	41.171	0.072	0.072	0.000	0.000	0.000	0.000
261	A	263	ASN	0	-0.047	-0.018	39.492	0.144	0.144	0.000	0.000	0.000	0.000
262	A	264	SER	0	-0.004	-0.004	40.754	0.083	0.083	0.000	0.000	0.000	0.000
263	A	265	SER	0	0.043	0.017	42.798	-0.104	-0.104	0.000	0.000	0.000	0.000
264	A	266	LEU	0	-0.002	-0.001	37.951	-0.021	-0.021	0.000	0.000	0.000	0.000
265	A	267	ASP	-1	-0.783	-0.879	38.380	-7.863	-7.863	0.000	0.000	0.000	0.000
266	A	268	ILE	0	0.044	0.009	39.817	0.053	0.053	0.000	0.000	0.000	0.000
267	A	269	LEU	0	-0.041	-0.015	34.250	-0.081	-0.081	0.000	0.000	0.000	0.000
268	A	270	GLN	0	-0.031	-0.027	38.832	0.042	0.042	0.000	0.000	0.000	0.000
269	A	271	GLY	0	0.004	-0.002	38.907	-0.104	-0.104	0.000	0.000	0.000	0.000
270	A	272	GLY	0	0.012	0.011	37.775	0.153	0.153	0.000	0.000	0.000	0.000
271	A	273	VAL	0	0.012	0.009	32.267	-0.150	-0.150	0.000	0.000	0.000	0.000
272	A	274	VAL	0	-0.027	-0.015	33.461	0.194	0.194	0.000	0.000	0.000	0.000
273	A	275	PRO	0	-0.007	0.003	31.992	-0.251	-0.251	0.000	0.000	0.000	0.000
274	A	276	ALA	0	-0.062	-0.042	29.101	0.166	0.166	0.000	0.000	0.000	0.000
275	A	277	PHE	0	0.033	0.019	24.724	-0.221	-0.221	0.000	0.000	0.000	0.000
276	A	278	ARG	1	0.840	0.909	23.922	10.421	10.421	0.000	0.000	0.000	0.000
277	A	279	ASP	-1	-0.783	-0.871	21.642	-11.390	-11.390	0.000	0.000	0.000	0.000
278	A	280	GLY	0	-0.046	-0.022	19.045	-0.143	-0.143	0.000	0.000	0.000	0.000
279	A	281	HIS	0	-0.054	-0.030	16.476	-1.327	-1.327	0.000	0.000	0.000	0.000
280	A	282	ALA	0	0.059	0.023	16.876	0.727	0.727	0.000	0.000	0.000	0.000
281	A	283	THR	0	-0.027	-0.008	16.827	-0.932	-0.932	0.000	0.000	0.000	0.000
282	A	284	LEU	0	0.000	0.010	15.969	0.680	0.680	0.000	0.000	0.000	0.000
283	A	285	ASN	0	-0.037	-0.038	19.108	0.315	0.315	0.000	0.000	0.000	0.000
284	A	286	ASN	0	-0.050	-0.038	15.449	0.365	0.365	0.000	0.000	0.000	0.000
285	A	287	GLY	0	-0.028	-0.009	17.686	-0.439	-0.439	0.000	0.000	0.000	0.000
286	A	288	LYS	1	0.848	0.929	9.940	21.973	21.973	0.000	0.000	0.000	0.000
287	A	289	THR	0	-0.016	-0.004	12.865	0.724	0.724	0.000	0.000	0.000	0.000
288	A	290	ILE	0	-0.037	-0.007	12.061	-1.266	-1.266	0.000	0.000	0.000	0.000
289	A	291	ILE	0	0.016	-0.001	11.834	0.720	0.720	0.000	0.000	0.000	0.000
290	A	292	GLY	0	0.029	0.022	14.037	-0.104	-0.104	0.000	0.000	0.000	0.000
291	A	293	LEU	0	-0.027	-0.029	14.271	-0.016	-0.016	0.000	0.000	0.000	0.000
292	A	294	GLY	0	0.015	-0.004	17.537	0.225	0.225	0.000	0.000	0.000	0.000
293	A	295	ASP	-1	-0.872	-0.943	20.694	-10.135	-10.135	0.000	0.000	0.000	0.000
294	A	296	ILE	0	-0.059	-0.007	19.108	0.352	0.352	0.000	0.000	0.000	0.000
295	A	297	GLN	0	-0.009	-0.012	19.949	-0.177	-0.177	0.000	0.000	0.000	0.000
296	A	298	ALA	0	-0.028	0.000	22.334	0.344	0.344	0.000	0.000	0.000	0.000
297	A	299	THR	0	-0.022	0.015	25.369	-0.093	-0.093	0.000	0.000	0.000	0.000
298	A	300	VAL	0	-0.025	-0.024	27.979	0.251	0.251	0.000	0.000	0.000	0.000
299	A	301	ASP	-1	-0.801	-0.875	30.443	-7.793	-7.793	0.000	0.000	0.000	0.000
300	A	302	PRO	0	0.014	-0.014	33.089	-0.116	-0.116	0.000	0.000	0.000	0.000
301	A	303	VAL	0	0.017	0.030	34.099	-0.020	-0.020	0.000	0.000	0.000	0.000
302	A	304	LEU	0	0.020	0.009	34.303	0.096	0.096	0.000	0.000	0.000	0.000
303	A	305	GLY	0	-0.035	-0.010	32.360	-0.140	-0.140	0.000	0.000	0.000	0.000
304	A	306	GLN	0	0.010	-0.018	29.033	-0.470	-0.470	0.000	0.000	0.000	0.000
305	A	307	GLY	0	0.049	0.024	26.897	-0.330	-0.330	0.000	0.000	0.000	0.000
306	A	308	ALA	0	0.003	0.000	24.774	-0.396	-0.396	0.000	0.000	0.000	0.000
307	A	309	ASN	0	0.028	0.027	23.667	-0.671	-0.671	0.000	0.000	0.000	0.000
308	A	310	MET	0	0.000	0.020	23.385	-0.450	-0.450	0.000	0.000	0.000	0.000
309	A	311	ALA	0	-0.006	-0.001	20.647	-0.495	-0.495	0.000	0.000	0.000	0.000
310	A	312	SER	0	-0.015	-0.011	19.010	-0.564	-0.564	0.000	0.000	0.000	0.000
311	A	313	TYR	0	-0.048	-0.026	18.705	-0.567	-0.567	0.000	0.000	0.000	0.000
312	A	314	ALA	0	0.026	0.005	18.011	-0.470	-0.470	0.000	0.000	0.000	0.000
313	A	315	ALA	0	0.001	0.008	14.782	-0.708	-0.708	0.000	0.000	0.000	0.000
314	A	316	TRP	0	-0.017	-0.015	13.599	-1.006	-1.006	0.000	0.000	0.000	0.000
315	A	317	ILE	0	-0.033	-0.007	13.956	-0.757	-0.757	0.000	0.000	0.000	0.000
316	A	318	LEU	0	0.026	0.004	10.792	-0.638	-0.638	0.000	0.000	0.000	0.000
317	A	319	GLY	0	0.034	0.003	9.701	-1.305	-1.305	0.000	0.000	0.000	0.000
318	A	320	GLU	-1	-0.837	-0.909	9.021	-18.171	-18.171	0.000	0.000	0.000	0.000
319	A	321	GLU	-1	-0.834	-0.920	10.024	-18.802	-18.802	0.000	0.000	0.000	0.000
320	A	322	ILE	0	-0.005	-0.007	4.760	-0.983	-0.901	-0.001	-0.005	-0.075	0.000
321	A	323	LEU	0	-0.062	-0.023	5.146	-3.347	-3.232	-0.001	-0.001	-0.113	0.000
322	A	324	ALA	0	-0.041	-0.007	6.541	-1.700	-1.700	0.000	0.000	0.000	0.000
323	A	325	HIS	0	-0.053	-0.015	7.573	0.700	0.700	0.000	0.000	0.000	0.000
324	A	326	SER	0	-0.011	-0.011	5.454	-1.825	-1.825	0.000	0.000	0.000	0.000
325	A	327	VAL	0	-0.022	-0.008	6.529	-1.261	-1.261	0.000	0.000	0.000	0.000
326	A	328	TYR	0	-0.035	-0.028	3.799	-0.100	0.231	0.004	-0.082	-0.253	0.000
327	A	329	ASP	-1	-0.806	-0.906	9.481	-17.107	-17.107	0.000	0.000	0.000	0.000
328	A	330	LEU	0	0.046	0.018	13.222	0.108	0.108	0.000	0.000	0.000	0.000
329	A	331	ARG	1	0.915	0.950	15.534	14.399	14.399	0.000	0.000	0.000	0.000
330	A	332	PHE	0	0.012	0.003	9.501	0.161	0.161	0.000	0.000	0.000	0.000
331	A	333	SER	0	0.058	0.017	13.274	0.260	0.260	0.000	0.000	0.000	0.000
332	A	334	GLU	-1	-0.887	-0.926	15.399	-12.759	-12.759	0.000	0.000	0.000	0.000
333	A	335	HIS	0	-0.117	-0.057	14.464	0.757	0.757	0.000	0.000	0.000	0.000
334	A	336	LEU	0	0.034	0.029	13.555	0.287	0.287	0.000	0.000	0.000	0.000
335	A	337	GLU	-1	-0.737	-0.845	15.788	-13.053	-13.053	0.000	0.000	0.000	0.000
336	A	338	ARG	1	0.862	0.930	17.947	14.383	14.383	0.000	0.000	0.000	0.000
337	A	339	ARG	1	0.750	0.867	14.697	16.244	16.244	0.000	0.000	0.000	0.000
338	A	340	ARG	1	0.740	0.827	16.717	14.494	14.494	0.000	0.000	0.000	0.000
339	A	341	GLN	0	0.042	0.013	20.315	0.544	0.544	0.000	0.000	0.000	0.000
340	A	342	ASP	-1	-0.857	-0.913	23.133	-9.330	-9.330	0.000	0.000	0.000	0.000
341	A	343	ARG	1	0.825	0.879	23.814	11.089	11.089	0.000	0.000	0.000	0.000
342	A	344	VAL	0	0.029	0.002	21.772	0.312	0.312	0.000	0.000	0.000	0.000
343	A	345	LEU	0	0.003	0.004	25.193	0.303	0.303	0.000	0.000	0.000	0.000
344	A	346	CYS	0	-0.068	-0.021	27.711	0.476	0.476	0.000	0.000	0.000	0.000
345	A	347	ALA	0	0.025	0.014	28.074	0.328	0.328	0.000	0.000	0.000	0.000
346	A	348	THR	0	0.003	0.017	28.197	0.247	0.247	0.000	0.000	0.000	0.000
347	A	349	ARG	1	0.890	0.938	30.488	9.250	9.250	0.000	0.000	0.000	0.000
348	A	350	TRP	0	0.035	0.013	32.931	0.148	0.148	0.000	0.000	0.000	0.000
349	A	351	THR	0	-0.019	-0.009	32.637	0.258	0.258	0.000	0.000	0.000	0.000
350	A	352	ASN	0	0.023	-0.001	33.429	0.237	0.237	0.000	0.000	0.000	0.000
351	A	353	PHE	0	0.006	0.011	36.768	0.196	0.196	0.000	0.000	0.000	0.000
352	A	354	THR	0	0.011	-0.010	38.141	0.237	0.237	0.000	0.000	0.000	0.000
353	A	355	LEU	0	-0.017	0.001	37.082	0.188	0.188	0.000	0.000	0.000	0.000
354	A	356	SER	0	-0.004	-0.010	40.647	0.180	0.180	0.000	0.000	0.000	0.000
355	A	357	ALA	0	-0.012	0.000	42.849	0.175	0.175	0.000	0.000	0.000	0.000
356	A	358	LEU	0	0.000	0.000	42.326	0.149	0.149	0.000	0.000	0.000	0.000
357	A	359	SER	0	-0.044	-0.021	44.905	0.129	0.129	0.000	0.000	0.000	0.000
358	A	360	ALA	0	-0.039	-0.017	47.153	0.130	0.130	0.000	0.000	0.000	0.000
359	A	361	LEU	0	-0.062	-0.024	48.267	0.130	0.130	0.000	0.000	0.000	0.000
360	A	362	PRO	0	0.014	0.017	46.903	0.121	0.121	0.000	0.000	0.000	0.000
361	A	363	PRO	0	0.014	-0.001	50.175	-0.003	-0.003	0.000	0.000	0.000	0.000
362	A	364	GLU	-1	-0.894	-0.970	47.006	-6.162	-6.162	0.000	0.000	0.000	0.000
363	A	365	PHE	0	0.039	0.019	43.351	-0.096	-0.096	0.000	0.000	0.000	0.000
364	A	366	LEU	0	0.013	0.003	47.944	-0.027	-0.027	0.000	0.000	0.000	0.000
365	A	367	ALA	0	-0.003	0.003	51.131	0.038	0.038	0.000	0.000	0.000	0.000
366	A	368	PHE	0	0.038	0.000	43.025	0.012	0.012	0.000	0.000	0.000	0.000
367	A	369	LEU	0	0.010	0.004	46.277	-0.023	-0.023	0.000	0.000	0.000	0.000
368	A	370	GLN	0	-0.040	-0.020	49.105	0.021	0.021	0.000	0.000	0.000	0.000
369	A	371	ILE	0	-0.007	0.001	49.533	0.053	0.053	0.000	0.000	0.000	0.000
370	A	372	LEU	0	0.010	0.005	44.157	-0.020	-0.020	0.000	0.000	0.000	0.000
371	A	373	SER	0	-0.082	-0.041	48.160	0.014	0.014	0.000	0.000	0.000	0.000
372	A	374	GLN	0	-0.071	-0.042	50.561	0.127	0.127	0.000	0.000	0.000	0.000
373	A	375	SER	0	0.002	0.016	48.938	0.011	0.011	0.000	0.000	0.000	0.000
374	A	376	ARG	1	0.829	0.887	45.170	6.478	6.478	0.000	0.000	0.000	0.000
375	A	377	GLU	-1	-0.839	-0.919	45.707	-6.288	-6.288	0.000	0.000	0.000	0.000
376	A	378	MET	0	-0.019	0.013	44.103	-0.141	-0.141	0.000	0.000	0.000	0.000
377	A	379	ALA	0	0.032	0.011	43.249	-0.186	-0.186	0.000	0.000	0.000	0.000
378	A	380	ASP	-1	-0.800	-0.886	42.049	-6.982	-6.982	0.000	0.000	0.000	0.000
379	A	381	GLU	-1	-0.884	-0.916	39.084	-7.537	-7.537	0.000	0.000	0.000	0.000
380	A	382	PHE	0	0.010	-0.007	38.383	-0.247	-0.247	0.000	0.000	0.000	0.000
381	A	383	THR	0	0.024	0.011	38.097	-0.171	-0.171	0.000	0.000	0.000	0.000
382	A	384	ASP	-1	-0.778	-0.883	35.271	-8.657	-8.657	0.000	0.000	0.000	0.000
383	A	385	ASN	0	-0.004	-0.001	34.040	-0.512	-0.512	0.000	0.000	0.000	0.000
384	A	386	PHE	0	0.009	0.002	33.513	-0.170	-0.170	0.000	0.000	0.000	0.000
385	A	387	ASN	0	-0.061	-0.046	29.897	-0.511	-0.511	0.000	0.000	0.000	0.000
386	A	388	TYR	0	-0.105	-0.045	28.753	-0.470	-0.470	0.000	0.000	0.000	0.000
387	A	389	PRO	0	0.051	0.026	28.419	0.245	0.245	0.000	0.000	0.000	0.000
388	A	390	GLU	-1	-0.704	-0.843	28.361	-9.711	-9.711	0.000	0.000	0.000	0.000
389	A	391	ARG	1	0.943	0.981	30.548	9.180	9.180	0.000	0.000	0.000	0.000
390	A	392	GLN	0	-0.015	0.002	33.686	0.383	0.383	0.000	0.000	0.000	0.000
391	A	393	TRP	0	0.022	0.006	33.380	0.250	0.250	0.000	0.000	0.000	0.000
392	A	394	ASP	-1	-0.819	-0.888	34.759	-8.046	-8.046	0.000	0.000	0.000	0.000
393	A	395	ARG	1	0.770	0.888	36.542	7.426	7.426	0.000	0.000	0.000	0.000
394	A	396	PHE	0	-0.008	-0.023	37.979	0.166	0.166	0.000	0.000	0.000	0.000
395	A	397	SER	0	-0.040	-0.015	37.038	0.152	0.152	0.000	0.000	0.000	0.000
396	A	398	SER	0	-0.001	-0.008	39.060	0.063	0.063	0.000	0.000	0.000	0.000
397	A	399	PRO	0	0.075	0.020	42.648	-0.006	-0.006	0.000	0.000	0.000	0.000
398	A	400	GLU	-1	-0.968	-0.970	45.310	-6.391	-6.391	0.000	0.000	0.000	0.000
399	A	401	ARG	1	0.802	0.885	37.386	7.617	7.617	0.000	0.000	0.000	0.000
400	A	402	ILE	0	0.028	0.033	43.190	-0.006	-0.006	0.000	0.000	0.000	0.000
401	A	403	GLY	0	0.018	0.009	44.922	0.060	0.060	0.000	0.000	0.000	0.000
402	A	404	GLN	0	-0.019	-0.009	43.770	-0.014	-0.014	0.000	0.000	0.000	0.000
403	A	405	TRP	0	-0.026	-0.018	40.833	0.033	0.033	0.000	0.000	0.000	0.000
404	A	406	CYS	0	-0.006	-0.008	45.359	0.038	0.038	0.000	0.000	0.000	0.000
405	A	407	SER	0	-0.079	-0.046	48.593	0.099	0.099	0.000	0.000	0.000	0.000
406	A	408	GLN	0	-0.017	-0.005	44.018	-0.062	-0.062	0.000	0.000	0.000	0.000
407	A	409	PHE	0	-0.003	-0.004	44.094	-0.042	-0.042	0.000	0.000	0.000	0.000
408	A	410	ALA	0	-0.035	0.010	49.649	0.091	0.091	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:3:LYS)