FMO DATABASE

FMODB ID: 1N19Z

Calculation Name: 1DML-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1DML

Chain ID: A

ChEMBL ID:

UniProt ID: P07917

Base Structure: X-ray

Registration Date: 2023-09-24

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	267
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3355320.086598
FMO2-HF: Nuclear repulsion	3253427.128003
FMO2-HF: Total energy	-101892.958596
FMO2-MP2: Total energy	-102192.239438

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:29:ALA)

Summations of interaction energy for fragment #1(A:29:ALA)

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.
-4.751	1.16	5.205	-4.362	-6.754	-0.029

Interaction energy analysis for fragmet #1(A:29:ALA)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.029 / q_NPA : 0.019

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	31	CYS	0	-0.048	0.011	3.052	-0.275	1.262	0.024	-0.691	-0.870	0.002
4	A	32	GLN	0	-0.045	-0.027	2.159	-2.587	-0.448	2.756	-1.818	-3.077	-0.016
5	A	33	VAL	0	0.036	0.025	4.514	0.288	0.354	-0.001	-0.020	-0.045	0.000
6	A	34	VAL	0	-0.023	-0.007	7.868	-0.054	-0.054	0.000	0.000	0.000	0.000
7	A	35	LEU	0	0.006	0.014	10.122	0.057	0.057	0.000	0.000	0.000	0.000
8	A	36	GLN	0	0.098	0.042	13.818	-0.022	-0.022	0.000	0.000	0.000	0.000
9	A	37	GLY	0	0.057	0.022	16.040	0.008	0.008	0.000	0.000	0.000	0.000
10	A	38	ALA	0	0.017	0.018	19.758	0.003	0.003	0.000	0.000	0.000	0.000
11	A	39	GLU	-1	-0.750	-0.849	16.545	-0.213	-0.213	0.000	0.000	0.000	0.000
12	A	40	LEU	0	-0.033	-0.006	16.350	-0.010	-0.010	0.000	0.000	0.000	0.000
13	A	41	ASN	0	0.012	0.014	18.357	0.013	0.013	0.000	0.000	0.000	0.000
14	A	42	GLY	0	0.034	0.017	21.632	0.009	0.009	0.000	0.000	0.000	0.000
15	A	43	ILE	0	0.006	-0.003	17.038	0.009	0.009	0.000	0.000	0.000	0.000
16	A	44	LEU	0	0.009	-0.002	20.050	0.007	0.007	0.000	0.000	0.000	0.000
17	A	45	GLN	0	-0.068	-0.040	22.509	0.014	0.014	0.000	0.000	0.000	0.000
18	A	46	ALA	0	-0.022	-0.003	22.362	0.009	0.009	0.000	0.000	0.000	0.000
19	A	47	PHE	0	0.022	-0.008	19.148	0.007	0.007	0.000	0.000	0.000	0.000
20	A	48	ALA	0	-0.006	0.011	24.309	0.009	0.009	0.000	0.000	0.000	0.000
21	A	49	PRO	0	-0.039	-0.008	27.348	0.008	0.008	0.000	0.000	0.000	0.000
22	A	50	LEU	0	0.056	0.031	24.593	0.007	0.007	0.000	0.000	0.000	0.000
23	A	51	ARG	1	0.890	0.958	27.858	0.090	0.090	0.000	0.000	0.000	0.000
24	A	52	THR	0	-0.010	-0.033	26.676	-0.005	-0.005	0.000	0.000	0.000	0.000
25	A	53	SER	0	-0.067	-0.034	26.836	-0.001	-0.001	0.000	0.000	0.000	0.000
26	A	54	LEU	0	0.028	0.018	22.761	0.002	0.002	0.000	0.000	0.000	0.000
27	A	55	LEU	0	-0.007	0.019	22.378	-0.011	-0.011	0.000	0.000	0.000	0.000
28	A	56	ASP	-1	-0.880	-0.900	21.801	-0.137	-0.137	0.000	0.000	0.000	0.000
29	A	57	SER	0	-0.025	-0.024	21.008	0.001	0.001	0.000	0.000	0.000	0.000
30	A	58	LEU	0	-0.004	0.008	18.198	-0.006	-0.006	0.000	0.000	0.000	0.000
31	A	59	LEU	0	0.003	0.004	14.520	0.000	0.000	0.000	0.000	0.000	0.000
32	A	60	VAL	0	0.018	0.006	15.513	-0.004	-0.004	0.000	0.000	0.000	0.000
33	A	61	MET	0	-0.011	0.001	9.016	-0.010	-0.010	0.000	0.000	0.000	0.000
34	A	62	GLY	0	0.060	0.028	12.821	0.029	0.029	0.000	0.000	0.000	0.000
35	A	63	ASP	-1	-0.865	-0.922	12.850	-0.310	-0.310	0.000	0.000	0.000	0.000
36	A	64	ARG	1	0.810	0.870	14.085	0.166	0.166	0.000	0.000	0.000	0.000
37	A	65	GLY	0	0.014	0.011	14.241	0.017	0.017	0.000	0.000	0.000	0.000
38	A	66	ILE	0	-0.042	-0.020	11.952	-0.025	-0.025	0.000	0.000	0.000	0.000
39	A	67	LEU	0	0.004	0.004	15.506	0.031	0.031	0.000	0.000	0.000	0.000
40	A	68	ILE	0	0.014	0.009	17.734	-0.003	-0.003	0.000	0.000	0.000	0.000
41	A	69	HIS	1	0.863	0.935	19.914	0.142	0.142	0.000	0.000	0.000	0.000
42	A	70	ASN	0	0.060	0.007	22.931	-0.002	-0.002	0.000	0.000	0.000	0.000
43	A	71	THR	0	-0.041	-0.008	25.693	0.006	0.006	0.000	0.000	0.000	0.000
44	A	72	ILE	0	-0.017	-0.006	28.899	0.000	0.000	0.000	0.000	0.000	0.000
45	A	73	PHE	0	-0.042	-0.041	32.051	0.002	0.002	0.000	0.000	0.000	0.000
46	A	74	GLY	0	0.073	0.054	33.879	0.004	0.004	0.000	0.000	0.000	0.000
47	A	75	GLU	-1	-0.814	-0.881	33.788	-0.067	-0.067	0.000	0.000	0.000	0.000
48	A	76	GLN	0	-0.029	-0.019	29.238	-0.012	-0.012	0.000	0.000	0.000	0.000
49	A	77	VAL	0	-0.002	-0.013	27.094	0.001	0.001	0.000	0.000	0.000	0.000
50	A	78	PHE	0	-0.008	-0.013	24.201	-0.007	-0.007	0.000	0.000	0.000	0.000
51	A	79	LEU	0	0.026	0.012	21.251	0.011	0.011	0.000	0.000	0.000	0.000
52	A	80	PRO	0	-0.016	0.010	20.562	-0.018	-0.018	0.000	0.000	0.000	0.000
53	A	81	LEU	0	0.009	0.001	17.033	0.009	0.009	0.000	0.000	0.000	0.000
54	A	82	GLU	-1	-0.759	-0.847	16.860	-0.215	-0.215	0.000	0.000	0.000	0.000
55	A	83	HIS	0	0.079	0.024	14.078	-0.017	-0.017	0.000	0.000	0.000	0.000
56	A	84	SER	0	-0.043	-0.024	14.950	-0.017	-0.017	0.000	0.000	0.000	0.000
57	A	85	GLN	0	-0.031	-0.003	16.925	0.034	0.034	0.000	0.000	0.000	0.000
58	A	86	PHE	0	-0.014	-0.016	12.422	-0.018	-0.018	0.000	0.000	0.000	0.000
59	A	87	SER	0	-0.024	-0.044	12.880	0.004	0.004	0.000	0.000	0.000	0.000
60	A	88	ARG	1	0.887	0.936	5.741	0.830	0.830	0.000	0.000	0.000	0.000
61	A	89	TYR	0	-0.021	-0.014	9.566	-0.105	-0.105	0.000	0.000	0.000	0.000
62	A	90	ARG	1	0.912	0.967	5.186	0.833	0.833	0.000	0.000	0.000	0.000
63	A	91	TRP	0	0.047	0.000	7.250	-0.365	-0.365	0.000	0.000	0.000	0.000
64	A	92	ARG	1	0.946	0.958	6.902	0.208	0.208	0.000	0.000	0.000	0.000
65	A	93	GLY	0	0.022	0.017	9.459	-0.063	-0.063	0.000	0.000	0.000	0.000
66	A	94	PRO	0	0.049	0.025	11.940	-0.018	-0.018	0.000	0.000	0.000	0.000
67	A	95	THR	0	0.025	0.017	12.198	-0.058	-0.058	0.000	0.000	0.000	0.000
68	A	96	ALA	0	0.005	0.010	10.992	0.014	0.014	0.000	0.000	0.000	0.000
69	A	97	ALA	0	0.016	0.015	12.963	-0.007	-0.007	0.000	0.000	0.000	0.000
70	A	98	PHE	0	0.009	-0.002	9.390	-0.002	-0.002	0.000	0.000	0.000	0.000
71	A	99	LEU	0	0.034	0.021	15.138	0.001	0.001	0.000	0.000	0.000	0.000
72	A	100	SER	0	0.015	-0.021	16.994	-0.008	-0.008	0.000	0.000	0.000	0.000
73	A	101	LEU	0	0.020	0.030	17.725	-0.012	-0.012	0.000	0.000	0.000	0.000
74	A	102	VAL	0	-0.043	-0.015	15.452	-0.005	-0.005	0.000	0.000	0.000	0.000
75	A	103	ASP	-1	-0.781	-0.897	18.447	-0.108	-0.108	0.000	0.000	0.000	0.000
76	A	104	GLN	0	0.004	-0.016	22.149	-0.007	-0.007	0.000	0.000	0.000	0.000
77	A	105	LYS	1	0.889	0.944	24.571	0.082	0.082	0.000	0.000	0.000	0.000
78	A	106	ARG	1	0.829	0.935	17.516	0.151	0.151	0.000	0.000	0.000	0.000
79	A	107	SER	0	0.008	-0.009	19.359	-0.011	-0.011	0.000	0.000	0.000	0.000
80	A	108	LEU	0	0.051	0.029	12.805	-0.002	-0.002	0.000	0.000	0.000	0.000
81	A	109	LEU	0	-0.015	-0.002	15.818	-0.023	-0.023	0.000	0.000	0.000	0.000
82	A	110	SER	0	-0.055	-0.058	18.428	0.019	0.019	0.000	0.000	0.000	0.000
83	A	111	VAL	0	0.014	0.009	15.647	0.015	0.015	0.000	0.000	0.000	0.000
84	A	112	PHE	0	0.016	0.011	14.695	0.006	0.006	0.000	0.000	0.000	0.000
85	A	113	ARG	1	0.897	0.957	20.675	0.128	0.128	0.000	0.000	0.000	0.000
86	A	114	ALA	0	-0.020	-0.026	24.014	0.009	0.009	0.000	0.000	0.000	0.000
87	A	115	ASN	0	0.005	-0.004	26.199	0.001	0.001	0.000	0.000	0.000	0.000
88	A	116	GLN	0	-0.010	0.013	23.114	0.006	0.006	0.000	0.000	0.000	0.000
89	A	117	TYR	0	-0.006	-0.008	19.249	0.000	0.000	0.000	0.000	0.000	0.000
90	A	118	PRO	0	0.015	0.014	23.039	-0.008	-0.008	0.000	0.000	0.000	0.000
91	A	119	ASP	-1	-0.849	-0.919	23.396	-0.098	-0.098	0.000	0.000	0.000	0.000
92	A	120	LEU	0	-0.070	-0.021	17.092	-0.009	-0.009	0.000	0.000	0.000	0.000
93	A	121	ARG	1	0.829	0.910	15.923	0.167	0.167	0.000	0.000	0.000	0.000
94	A	122	ARG	1	0.742	0.836	8.741	0.482	0.482	0.000	0.000	0.000	0.000
95	A	123	VAL	0	-0.011	0.007	12.100	0.014	0.014	0.000	0.000	0.000	0.000
96	A	124	GLU	-1	-0.850	-0.909	6.431	-1.012	-1.012	0.000	0.000	0.000	0.000
97	A	125	LEU	0	-0.012	-0.002	7.322	0.098	0.098	0.000	0.000	0.000	0.000
98	A	126	ALA	0	0.015	0.011	2.428	-0.636	-0.474	0.916	-0.384	-0.694	-0.001
99	A	127	ILE	0	-0.015	-0.007	3.166	-0.086	0.374	0.056	-0.124	-0.392	-0.001
100	A	128	THR	0	-0.021	-0.024	2.576	-2.787	-1.331	1.455	-1.301	-1.611	-0.013
101	A	129	GLY	0	0.069	0.036	4.286	-0.029	0.028	0.000	-0.023	-0.033	0.000
102	A	130	GLN	0	-0.023	-0.030	7.569	-0.111	-0.111	0.000	0.000	0.000	0.000
103	A	131	ALA	0	0.010	0.029	10.290	0.005	0.005	0.000	0.000	0.000	0.000
104	A	132	PRO	0	-0.009	0.015	12.984	0.028	0.028	0.000	0.000	0.000	0.000
105	A	133	PHE	0	0.044	-0.007	13.077	-0.007	-0.007	0.000	0.000	0.000	0.000
106	A	134	ARG	1	0.747	0.822	7.906	0.405	0.405	0.000	0.000	0.000	0.000
107	A	135	THR	0	-0.010	-0.011	7.606	0.055	0.055	0.000	0.000	0.000	0.000
108	A	136	LEU	0	-0.007	0.019	6.406	-0.136	-0.136	0.000	0.000	0.000	0.000
109	A	137	VAL	0	0.016	-0.009	5.938	0.124	0.124	0.000	0.000	0.000	0.000
110	A	138	GLN	0	0.007	-0.010	7.118	-0.116	-0.116	0.000	0.000	0.000	0.000
111	A	139	ARG	1	0.882	0.946	4.750	0.899	0.933	-0.001	-0.001	-0.032	0.000
112	A	140	ILE	0	0.022	0.011	10.837	-0.026	-0.026	0.000	0.000	0.000	0.000
113	A	141	TRP	0	0.026	0.008	9.173	-0.018	-0.018	0.000	0.000	0.000	0.000
114	A	142	THR	0	0.038	0.005	16.290	-0.009	-0.009	0.000	0.000	0.000	0.000
115	A	143	THR	0	-0.036	-0.024	19.935	-0.002	-0.002	0.000	0.000	0.000	0.000
116	A	144	THR	0	-0.015	-0.006	21.888	0.006	0.006	0.000	0.000	0.000	0.000
117	A	145	SER	0	-0.002	0.010	18.791	-0.002	-0.002	0.000	0.000	0.000	0.000
118	A	146	ASP	-1	-0.877	-0.930	19.297	-0.082	-0.082	0.000	0.000	0.000	0.000
119	A	147	GLY	0	0.013	0.008	15.624	0.005	0.005	0.000	0.000	0.000	0.000
120	A	148	GLU	-1	-0.854	-0.935	10.852	-0.280	-0.280	0.000	0.000	0.000	0.000
121	A	149	ALA	0	0.000	0.018	10.730	-0.039	-0.039	0.000	0.000	0.000	0.000
122	A	150	VAL	0	-0.050	-0.060	7.701	-0.010	-0.010	0.000	0.000	0.000	0.000
123	A	151	GLU	-1	-0.856	-0.929	11.132	-0.117	-0.117	0.000	0.000	0.000	0.000
124	A	152	LEU	0	-0.057	0.000	13.989	0.018	0.018	0.000	0.000	0.000	0.000
125	A	153	ALA	0	0.004	-0.003	15.943	-0.019	-0.019	0.000	0.000	0.000	0.000
126	A	154	SER	0	-0.024	-0.018	14.117	-0.020	-0.020	0.000	0.000	0.000	0.000
127	A	155	GLU	-1	-0.808	-0.887	15.302	-0.151	-0.151	0.000	0.000	0.000	0.000
128	A	156	THR	0	-0.020	-0.023	11.809	-0.039	-0.039	0.000	0.000	0.000	0.000
129	A	157	LEU	0	-0.050	-0.003	12.409	0.038	0.038	0.000	0.000	0.000	0.000
130	A	158	MET	0	-0.005	-0.011	9.835	-0.048	-0.048	0.000	0.000	0.000	0.000
131	A	159	LYS	1	0.859	0.924	11.169	0.212	0.212	0.000	0.000	0.000	0.000
132	A	160	ARG	1	0.871	0.923	11.090	0.082	0.082	0.000	0.000	0.000	0.000
133	A	161	GLU	-1	-0.748	-0.846	11.413	-0.273	-0.273	0.000	0.000	0.000	0.000
134	A	162	LEU	0	0.005	-0.007	13.163	0.029	0.029	0.000	0.000	0.000	0.000
135	A	163	THR	0	-0.085	-0.022	15.788	0.027	0.027	0.000	0.000	0.000	0.000
136	A	164	SER	0	-0.002	-0.013	17.336	0.004	0.004	0.000	0.000	0.000	0.000
137	A	165	PHE	0	-0.004	-0.009	16.438	-0.006	-0.006	0.000	0.000	0.000	0.000
138	A	166	VAL	0	0.035	0.016	20.963	0.004	0.004	0.000	0.000	0.000	0.000
139	A	167	VAL	0	-0.017	-0.015	21.294	-0.003	-0.003	0.000	0.000	0.000	0.000
140	A	168	LEU	0	0.001	0.021	24.097	0.001	0.001	0.000	0.000	0.000	0.000
141	A	169	VAL	0	-0.001	-0.015	24.121	-0.005	-0.005	0.000	0.000	0.000	0.000
142	A	170	PRO	0	-0.019	0.003	26.924	0.006	0.006	0.000	0.000	0.000	0.000
143	A	171	GLN	0	-0.009	-0.014	27.947	-0.006	-0.006	0.000	0.000	0.000	0.000
144	A	172	GLY	0	0.037	0.023	29.919	0.005	0.005	0.000	0.000	0.000	0.000
145	A	173	THR	0	-0.002	-0.009	32.623	-0.005	-0.005	0.000	0.000	0.000	0.000
146	A	174	PRO	0	-0.042	-0.004	34.250	0.002	0.002	0.000	0.000	0.000	0.000
147	A	175	ASP	-1	-0.709	-0.836	37.064	-0.047	-0.047	0.000	0.000	0.000	0.000
148	A	176	VAL	0	-0.017	-0.009	40.265	0.003	0.003	0.000	0.000	0.000	0.000
149	A	177	GLN	0	-0.056	-0.040	35.134	-0.008	-0.008	0.000	0.000	0.000	0.000
150	A	178	LEU	0	-0.007	0.000	39.526	0.003	0.003	0.000	0.000	0.000	0.000
151	A	179	ARG	1	0.828	0.895	37.206	0.055	0.055	0.000	0.000	0.000	0.000
152	A	180	LEU	0	-0.020	0.005	39.598	0.003	0.003	0.000	0.000	0.000	0.000
153	A	181	THR	0	0.022	-0.015	39.362	-0.003	-0.003	0.000	0.000	0.000	0.000
154	A	182	ARG	1	1.028	1.009	38.560	0.063	0.063	0.000	0.000	0.000	0.000
155	A	183	PRO	0	-0.022	-0.002	40.719	0.000	0.000	0.000	0.000	0.000	0.000
156	A	184	GLN	0	-0.003	-0.001	43.702	-0.001	-0.001	0.000	0.000	0.000	0.000
157	A	185	LEU	0	0.066	0.029	37.633	0.001	0.001	0.000	0.000	0.000	0.000
158	A	186	THR	0	-0.040	-0.027	42.034	0.000	0.000	0.000	0.000	0.000	0.000
159	A	187	LYS	1	0.910	0.953	43.383	0.042	0.042	0.000	0.000	0.000	0.000
160	A	188	VAL	0	0.054	0.031	43.204	0.001	0.001	0.000	0.000	0.000	0.000
161	A	189	LEU	0	0.015	0.006	38.961	0.001	0.001	0.000	0.000	0.000	0.000
162	A	190	ASN	0	-0.046	-0.020	43.574	-0.001	-0.001	0.000	0.000	0.000	0.000
163	A	191	ALA	0	0.024	0.015	46.828	0.001	0.001	0.000	0.000	0.000	0.000
164	A	192	THR	0	-0.012	0.018	43.528	0.001	0.001	0.000	0.000	0.000	0.000
165	A	193	GLY	0	0.078	0.042	46.836	0.001	0.001	0.000	0.000	0.000	0.000
166	A	194	ALA	0	-0.133	-0.084	45.277	-0.002	-0.002	0.000	0.000	0.000	0.000
167	A	195	ASP	-1	-0.771	-0.859	46.168	-0.038	-0.038	0.000	0.000	0.000	0.000
168	A	196	SER	0	-0.002	0.012	47.929	0.001	0.001	0.000	0.000	0.000	0.000
169	A	197	ALA	0	-0.048	-0.011	49.164	0.001	0.001	0.000	0.000	0.000	0.000
170	A	198	THR	0	-0.083	-0.063	50.249	0.001	0.001	0.000	0.000	0.000	0.000
171	A	199	PRO	0	0.013	0.010	48.957	-0.002	-0.002	0.000	0.000	0.000	0.000
172	A	200	THR	0	-0.005	-0.011	46.550	0.000	0.000	0.000	0.000	0.000	0.000
173	A	201	THR	0	0.000	0.009	47.544	-0.002	-0.002	0.000	0.000	0.000	0.000
174	A	202	PHE	0	-0.014	-0.019	43.041	-0.001	-0.001	0.000	0.000	0.000	0.000
175	A	203	GLU	-1	-0.862	-0.918	47.162	-0.034	-0.034	0.000	0.000	0.000	0.000
176	A	204	LEU	0	-0.034	-0.005	46.205	-0.001	-0.001	0.000	0.000	0.000	0.000
177	A	205	GLY	0	0.073	0.030	49.761	0.001	0.001	0.000	0.000	0.000	0.000
178	A	206	VAL	0	0.045	-0.002	53.056	-0.001	-0.001	0.000	0.000	0.000	0.000
179	A	207	ASN	0	-0.047	-0.016	54.712	0.000	0.000	0.000	0.000	0.000	0.000
180	A	208	GLY	0	0.095	0.056	50.911	0.000	0.000	0.000	0.000	0.000	0.000
181	A	209	LYS	1	0.866	0.937	50.659	0.031	0.031	0.000	0.000	0.000	0.000
182	A	210	PHE	0	0.061	0.031	44.467	0.000	0.000	0.000	0.000	0.000	0.000
183	A	211	SER	0	-0.024	-0.014	49.090	0.001	0.001	0.000	0.000	0.000	0.000
184	A	212	VAL	0	-0.016	0.001	45.634	-0.001	-0.001	0.000	0.000	0.000	0.000
185	A	213	PHE	0	-0.004	-0.008	48.975	0.001	0.001	0.000	0.000	0.000	0.000
186	A	214	THR	0	0.065	0.017	50.224	-0.001	-0.001	0.000	0.000	0.000	0.000
187	A	215	THR	0	0.012	-0.002	52.832	0.001	0.001	0.000	0.000	0.000	0.000
188	A	216	SER	0	-0.030	-0.003	54.226	0.001	0.001	0.000	0.000	0.000	0.000
189	A	217	THR	0	-0.037	-0.014	51.093	0.000	0.000	0.000	0.000	0.000	0.000
190	A	218	CYS	0	0.007	-0.002	52.904	0.000	0.000	0.000	0.000	0.000	0.000
191	A	219	VAL	0	-0.032	-0.003	48.790	0.000	0.000	0.000	0.000	0.000	0.000
192	A	220	THR	0	-0.037	-0.032	51.036	0.000	0.000	0.000	0.000	0.000	0.000
193	A	221	PHE	0	-0.031	-0.019	46.919	0.000	0.000	0.000	0.000	0.000	0.000
194	A	222	ALA	0	-0.073	-0.038	50.530	0.001	0.001	0.000	0.000	0.000	0.000
195	A	223	ALA	0	0.013	0.004	46.780	-0.001	-0.001	0.000	0.000	0.000	0.000
196	A	224	ARG	1	0.905	0.947	47.715	0.035	0.035	0.000	0.000	0.000	0.000
197	A	225	GLU	-1	-0.666	-0.805	44.339	-0.046	-0.046	0.000	0.000	0.000	0.000
198	A	226	GLU	-1	-0.877	-0.920	39.584	-0.057	-0.057	0.000	0.000	0.000	0.000
199	A	227	GLY	0	-0.024	0.002	42.524	-0.001	-0.001	0.000	0.000	0.000	0.000
200	A	252	ASN	0	0.066	0.012	50.095	0.000	0.000	0.000	0.000	0.000	0.000
201	A	253	ALA	0	0.059	0.034	48.689	-0.001	-0.001	0.000	0.000	0.000	0.000
202	A	254	LYS	1	0.967	0.994	48.764	0.031	0.031	0.000	0.000	0.000	0.000
203	A	255	THR	0	-0.041	-0.021	47.987	0.001	0.001	0.000	0.000	0.000	0.000
204	A	256	VAL	0	-0.049	-0.006	43.493	-0.001	-0.001	0.000	0.000	0.000	0.000
205	A	257	TYR	0	0.062	0.024	42.943	0.001	0.001	0.000	0.000	0.000	0.000
206	A	258	GLY	0	0.041	0.018	41.113	-0.003	-0.003	0.000	0.000	0.000	0.000
207	A	259	GLU	-1	-0.866	-0.906	38.127	-0.058	-0.058	0.000	0.000	0.000	0.000
208	A	260	ASN	0	0.019	-0.019	41.432	0.001	0.001	0.000	0.000	0.000	0.000
209	A	261	THR	0	-0.079	-0.066	44.417	0.001	0.001	0.000	0.000	0.000	0.000
210	A	262	HIS	0	0.014	0.008	46.238	0.001	0.001	0.000	0.000	0.000	0.000
211	A	263	ARG	1	0.798	0.894	43.687	0.045	0.045	0.000	0.000	0.000	0.000
212	A	264	THR	0	-0.014	-0.009	47.724	-0.002	-0.002	0.000	0.000	0.000	0.000
213	A	265	PHE	0	-0.023	-0.012	44.729	0.000	0.000	0.000	0.000	0.000	0.000
214	A	266	SER	0	-0.005	-0.034	49.304	0.000	0.000	0.000	0.000	0.000	0.000
215	A	267	VAL	0	-0.005	0.017	44.319	0.000	0.000	0.000	0.000	0.000	0.000
216	A	268	VAL	0	0.020	0.013	46.813	0.000	0.000	0.000	0.000	0.000	0.000
217	A	269	VAL	0	0.020	0.012	41.655	-0.001	-0.001	0.000	0.000	0.000	0.000
218	A	270	ASP	-1	-0.881	-0.963	42.220	-0.046	-0.046	0.000	0.000	0.000	0.000
219	A	271	ASP	-1	-0.753	-0.896	43.139	-0.042	-0.042	0.000	0.000	0.000	0.000
220	A	272	CYS	0	-0.068	-0.015	42.599	0.000	0.000	0.000	0.000	0.000	0.000
221	A	273	SER	0	0.044	-0.011	38.315	0.001	0.001	0.000	0.000	0.000	0.000
222	A	274	MET	0	-0.044	-0.014	38.204	-0.002	-0.002	0.000	0.000	0.000	0.000
223	A	275	ARG	1	0.817	0.913	38.440	0.044	0.044	0.000	0.000	0.000	0.000
224	A	276	ALA	0	0.016	0.007	38.900	-0.001	-0.001	0.000	0.000	0.000	0.000
225	A	277	VAL	0	0.028	0.008	33.073	-0.003	-0.003	0.000	0.000	0.000	0.000
226	A	278	LEU	0	0.027	0.009	34.094	-0.005	-0.005	0.000	0.000	0.000	0.000
227	A	279	ARG	1	0.923	0.975	35.400	0.055	0.055	0.000	0.000	0.000	0.000
228	A	280	ARG	1	0.902	0.961	31.913	0.082	0.082	0.000	0.000	0.000	0.000
229	A	281	LEU	0	0.009	-0.003	28.947	-0.003	-0.003	0.000	0.000	0.000	0.000
230	A	282	GLN	0	-0.094	-0.046	31.464	0.001	0.001	0.000	0.000	0.000	0.000
231	A	283	VAL	0	0.028	0.013	32.155	-0.002	-0.002	0.000	0.000	0.000	0.000
232	A	284	GLY	0	-0.022	0.001	34.177	0.005	0.005	0.000	0.000	0.000	0.000
233	A	285	GLY	0	0.015	-0.016	35.329	0.006	0.006	0.000	0.000	0.000	0.000
234	A	286	GLY	0	0.026	0.008	34.778	-0.006	-0.006	0.000	0.000	0.000	0.000
235	A	287	THR	0	-0.048	-0.015	34.639	0.005	0.005	0.000	0.000	0.000	0.000
236	A	288	LEU	0	-0.025	-0.003	35.482	-0.004	-0.004	0.000	0.000	0.000	0.000
237	A	289	LYS	1	0.912	0.951	31.144	0.092	0.092	0.000	0.000	0.000	0.000
238	A	290	PHE	0	0.038	0.016	36.970	-0.002	-0.002	0.000	0.000	0.000	0.000
239	A	291	PHE	0	0.008	0.005	33.393	0.000	0.000	0.000	0.000	0.000	0.000
240	A	292	LEU	0	-0.030	-0.028	39.062	0.001	0.001	0.000	0.000	0.000	0.000
241	A	293	THR	0	-0.017	-0.022	40.779	0.002	0.002	0.000	0.000	0.000	0.000
242	A	294	THR	0	-0.045	-0.027	37.263	0.002	0.002	0.000	0.000	0.000	0.000
243	A	295	PRO	0	-0.007	-0.018	39.840	0.001	0.001	0.000	0.000	0.000	0.000
244	A	296	VAL	0	0.015	0.018	39.504	0.002	0.002	0.000	0.000	0.000	0.000
245	A	297	PRO	0	0.007	0.042	39.670	-0.003	-0.003	0.000	0.000	0.000	0.000
246	A	298	SER	0	-0.006	-0.021	36.522	-0.003	-0.003	0.000	0.000	0.000	0.000
247	A	299	LEU	0	0.018	0.006	37.719	0.001	0.001	0.000	0.000	0.000	0.000
248	A	300	CYS	0	-0.006	0.009	31.895	-0.005	-0.005	0.000	0.000	0.000	0.000
249	A	301	VAL	0	0.002	-0.008	33.719	0.004	0.004	0.000	0.000	0.000	0.000
250	A	302	THR	0	-0.007	-0.003	29.176	-0.003	-0.003	0.000	0.000	0.000	0.000
251	A	303	ALA	0	0.012	0.002	30.264	0.006	0.006	0.000	0.000	0.000	0.000
252	A	304	THR	0	-0.038	-0.028	31.257	-0.001	-0.001	0.000	0.000	0.000	0.000
253	A	305	GLY	0	0.009	-0.010	29.304	0.002	0.002	0.000	0.000	0.000	0.000
254	A	306	PRO	0	-0.002	-0.001	25.027	0.000	0.000	0.000	0.000	0.000	0.000
255	A	307	ASN	0	0.005	-0.007	21.396	-0.014	-0.014	0.000	0.000	0.000	0.000
256	A	308	ALA	0	-0.029	0.008	24.167	-0.002	-0.002	0.000	0.000	0.000	0.000
257	A	309	VAL	0	0.044	0.018	25.794	-0.005	-0.005	0.000	0.000	0.000	0.000
258	A	310	SER	0	-0.019	-0.012	27.241	0.010	0.010	0.000	0.000	0.000	0.000
259	A	311	ALA	0	-0.020	0.000	28.886	-0.005	-0.005	0.000	0.000	0.000	0.000
260	A	312	VAL	0	-0.010	-0.016	30.532	0.003	0.003	0.000	0.000	0.000	0.000
261	A	313	PHE	0	0.038	0.020	33.200	-0.001	-0.001	0.000	0.000	0.000	0.000
262	A	314	LEU	0	0.024	0.007	35.909	0.000	0.000	0.000	0.000	0.000	0.000
263	A	315	LEU	0	-0.041	-0.015	38.611	0.001	0.001	0.000	0.000	0.000	0.000
264	A	316	LYS	1	0.884	0.952	42.206	0.042	0.042	0.000	0.000	0.000	0.000
265	A	317	PRO	0	-0.008	-0.007	44.232	0.000	0.000	0.000	0.000	0.000	0.000
266	A	318	GLN	0	-0.034	-0.023	45.727	0.001	0.001	0.000	0.000	0.000	0.000
267	A	319	LYS	1	0.923	0.975	44.882	0.040	0.040	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:29:ALA)